Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273178/Gau-434312.inp" -scrdir="/scratch/webmo-1704971/273178/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 434313. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Aug-2025 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------ C5H11(+1) 1-pentyl carbocation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 C 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.72957 B2 1.529 B3 1.53106 B4 1.09035 B5 1.09173 B6 1.09223 B7 1.09352 B8 1.09119 B9 1.08918 B10 1.10532 B11 1.38613 B12 1.08417 B13 1.08426 B14 1.08209 B15 1.08205 A1 109.12081 A2 110.64841 A3 109.55242 A4 111.60574 A5 111.71125 A6 109.41676 A7 108.98555 A8 98.56544 A9 119.23207 A10 73.85242 A11 121.11977 A12 121.35601 A13 106.80746 A14 109.14467 D1 175.42278 D2 -178.18013 D3 -59.14001 D4 62.4192 D5 -62.95962 D6 53.91375 D7 123.40996 D8 -126.0736 D9 117.50864 D10 -91.21857 D11 94.81623 D12 0.62743 D13 -125.94531 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 1.729571 3 6 0 1.444648 0.000000 2.230413 4 6 0 1.486960 0.114334 3.756615 5 1 0 2.524111 0.145210 4.091616 6 1 0 1.000575 1.027545 4.104961 7 1 0 1.005129 -0.738831 4.239221 8 1 0 1.941699 -0.918589 1.906497 9 1 0 1.979137 0.833858 1.772473 10 1 0 -0.593040 0.899053 1.891792 11 1 0 -0.567954 -0.779613 2.269352 12 6 0 -0.614970 -1.180911 0.385499 13 1 0 -0.043078 -2.091749 0.522374 14 1 0 -1.693593 -1.254607 0.467738 15 1 0 1.035805 -0.011343 -0.312894 16 1 0 -0.600045 0.827551 -0.354862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.729571 0.000000 3 C 2.657395 1.529003 0.000000 4 C 4.041816 2.516551 1.531063 0.000000 5 H 4.809735 3.459983 2.156480 1.090349 0.000000 6 H 4.348299 2.774793 2.183342 1.091728 1.760641 7 H 4.418953 2.802588 2.185030 1.092227 1.763695 8 H 2.872060 2.155297 1.093521 2.167177 2.499124 9 H 2.784594 2.148055 1.091195 2.167203 2.479850 10 H 2.176894 1.089178 2.252805 2.901681 3.888977 11 H 2.465832 1.105320 2.158675 2.689566 3.706320 12 C 1.386127 1.891895 3.006706 4.178539 5.034653 13 H 2.156419 2.415490 3.083202 4.203348 4.932944 14 H 2.158952 2.456526 3.811773 4.775628 5.734197 15 H 1.082092 2.290127 2.575983 4.096369 4.651803 16 H 1.082045 2.321584 3.398419 4.665673 5.476961 6 7 8 9 10 6 H 0.000000 7 H 1.771477 0.000000 8 H 3.083245 2.520135 0.000000 9 H 2.536848 3.083324 1.757963 0.000000 10 H 2.730245 3.278297 3.119126 2.575768 0.000000 11 H 3.015886 2.521237 2.539554 3.055789 1.720785 12 C 4.617538 4.203728 2.986436 3.565442 2.568199 13 H 4.863552 4.091953 2.689133 3.769784 3.335065 14 H 5.069137 4.666177 3.924064 4.421873 2.806670 15 H 4.538499 4.609981 2.563091 2.439876 2.888356 16 H 4.742573 5.112312 3.824031 3.343317 2.247802 11 12 13 14 15 11 H 0.000000 12 C 1.926694 0.000000 13 H 2.247026 1.084169 0.000000 14 H 2.176808 1.084261 1.851484 0.000000 15 H 3.135327 2.140256 2.487920 3.099146 0.000000 16 H 3.077418 2.140625 3.098721 2.491566 1.838889 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630835 0.676073 0.103810 2 6 0 -0.171352 -0.177721 0.467624 3 6 0 0.979235 0.433535 -0.332604 4 6 0 2.309516 -0.222125 0.047682 5 1 0 3.120518 0.248444 -0.508827 6 1 0 2.526809 -0.103272 1.110945 7 1 0 2.316607 -1.288417 -0.188816 8 1 0 0.786940 0.305546 -1.401449 9 1 0 1.015932 1.506684 -0.138411 10 1 0 -0.167474 -0.039359 1.547971 11 1 0 -0.145846 -1.276714 0.352318 12 6 0 -1.833225 -0.629506 -0.315533 13 1 0 -1.597544 -0.935566 -1.328550 14 1 0 -2.320938 -1.357878 0.322616 15 1 0 -1.375019 1.438865 -0.619813 16 1 0 -2.080010 1.020127 1.026139 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6906326 2.5218701 2.3973756 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 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 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 **** 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 182.9496783627 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= 2.13D-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) = -196.889805009 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 -- -10.46269 -10.43422 -10.42791 -10.35897 -10.31403 Alpha occ. eigenvalues -- -1.08265 -0.96110 -0.85889 -0.84450 -0.78504 Alpha occ. eigenvalues -- -0.72214 -0.68588 -0.65906 -0.61665 -0.61005 Alpha occ. eigenvalues -- -0.59332 -0.58092 -0.52741 -0.52224 -0.51257 Alpha virt. eigenvalues -- -0.25858 -0.16456 -0.15026 -0.13566 -0.13299 Alpha virt. eigenvalues -- -0.10994 -0.08628 -0.08353 -0.07993 -0.07690 Alpha virt. eigenvalues -- -0.06761 -0.05508 -0.04370 -0.03773 -0.03206 Alpha virt. eigenvalues -- -0.02856 -0.01808 -0.01221 -0.00264 0.00563 Alpha virt. eigenvalues -- 0.01429 0.01679 0.02492 0.03556 0.04333 Alpha virt. eigenvalues -- 0.05696 0.07154 0.07424 0.08772 0.09804 Alpha virt. eigenvalues -- 0.10076 0.11537 0.12136 0.13346 0.14074 Alpha virt. eigenvalues -- 0.14885 0.20935 0.21981 0.24067 0.24518 Alpha virt. eigenvalues -- 0.26969 0.27731 0.28532 0.30802 0.33299 Alpha virt. eigenvalues -- 0.33902 0.36099 0.37251 0.38292 0.38978 Alpha virt. eigenvalues -- 0.40522 0.41261 0.43137 0.43864 0.46316 Alpha virt. eigenvalues -- 0.47463 0.48798 0.49189 0.50276 0.52034 Alpha virt. eigenvalues -- 0.53368 0.55147 0.56275 0.58458 0.59032 Alpha virt. eigenvalues -- 0.61973 0.63930 0.66442 0.68759 0.70849 Alpha virt. eigenvalues -- 0.71871 0.78481 0.79761 0.86111 0.88349 Alpha virt. eigenvalues -- 0.88646 0.89554 0.91363 0.95289 0.98223 Alpha virt. eigenvalues -- 0.99996 1.02432 1.04871 1.06990 1.08288 Alpha virt. eigenvalues -- 1.10244 1.12999 1.14223 1.18618 1.20888 Alpha virt. eigenvalues -- 1.21480 1.28160 1.32756 1.42003 1.46083 Alpha virt. eigenvalues -- 1.50717 1.54735 1.56908 1.59109 1.62051 Alpha virt. eigenvalues -- 1.66174 1.70343 1.75337 1.80799 1.84543 Alpha virt. eigenvalues -- 1.86166 1.92964 1.95189 1.98302 2.01867 Alpha virt. eigenvalues -- 2.02320 2.04445 2.05289 2.07425 2.09613 Alpha virt. eigenvalues -- 2.11269 2.15107 2.16431 2.19678 2.21013 Alpha virt. eigenvalues -- 2.25225 2.30528 2.33349 2.36106 2.37751 Alpha virt. eigenvalues -- 2.39562 2.44119 2.46478 2.49805 2.56632 Alpha virt. eigenvalues -- 2.56794 2.60817 2.65995 2.66929 2.68446 Alpha virt. eigenvalues -- 2.70892 2.78066 2.81224 2.87828 2.88926 Alpha virt. eigenvalues -- 2.89877 2.95471 3.04078 3.06251 3.08132 Alpha virt. eigenvalues -- 3.09765 3.12772 3.16115 3.17657 3.22830 Alpha virt. eigenvalues -- 3.25958 3.26771 3.28490 3.32329 3.35774 Alpha virt. eigenvalues -- 3.37189 3.40141 3.42467 3.42801 3.44495 Alpha virt. eigenvalues -- 3.48364 3.51456 3.53769 3.63614 3.64122 Alpha virt. eigenvalues -- 3.82155 3.89598 3.95126 4.01136 4.07769 Alpha virt. eigenvalues -- 4.08600 4.10802 4.12473 4.25542 4.35550 Alpha virt. eigenvalues -- 4.67052 23.60321 23.72265 23.76138 23.81182 Alpha virt. eigenvalues -- 23.89961 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.46269 -10.43422 -10.42791 -10.35897 -10.31403 1 1 C 1S 0.00493 0.00425 0.56289 0.00004 0.00001 2 2S 0.00403 0.00337 0.46310 0.00008 0.00004 3 2PX -0.00006 -0.00004 0.00058 0.00012 0.00007 4 2PY -0.00074 -0.00009 -0.00062 -0.00008 -0.00003 5 2PZ -0.00021 0.00002 0.00013 0.00004 0.00000 6 3S 0.00210 0.00070 0.02146 -0.00021 -0.00027 7 3PX 0.00032 0.00091 -0.00050 -0.00065 -0.00040 8 3PY 0.00206 -0.00026 -0.00004 0.00048 0.00011 9 3PZ 0.00062 0.00019 -0.00037 -0.00030 -0.00008 10 4S -0.00263 0.00793 -0.00989 -0.00201 0.00320 11 4PX -0.00121 0.00260 -0.00480 0.00026 0.00123 12 4PY 0.00390 0.00065 0.00327 0.00059 -0.00076 13 4PZ 0.00015 0.00154 0.00015 -0.00326 -0.00059 14 5S 0.00650 0.01534 -0.02392 -0.00973 0.01794 15 5PX -0.00084 0.00206 -0.00169 -0.00124 0.00317 16 5PY -0.00303 -0.00284 0.00285 0.00169 -0.00261 17 5PZ -0.00104 -0.00026 0.00001 -0.00072 -0.00040 18 6D 0 -0.00002 -0.00014 -0.00002 0.00008 0.00003 19 6D+1 -0.00004 0.00009 -0.00040 0.00009 -0.00001 20 6D-1 -0.00011 -0.00000 0.00006 0.00002 0.00000 21 6D+2 0.00006 -0.00002 -0.00058 -0.00009 -0.00007 22 6D-2 -0.00020 -0.00019 -0.00012 0.00003 0.00004 23 7D 0 0.00180 0.00067 0.00192 -0.00019 0.00011 24 7D+1 -0.00077 -0.00069 -0.00152 -0.00063 -0.00017 25 7D-1 -0.00155 -0.00051 -0.00017 -0.00067 0.00001 26 7D+2 0.00191 0.00093 -0.00066 -0.00029 0.00010 27 7D-2 0.00007 0.00007 0.00133 0.00037 -0.00000 28 2 C 1S 0.00051 0.56301 -0.00424 -0.00082 0.00002 29 2S 0.00034 0.46312 -0.00362 -0.00067 0.00006 30 2PX 0.00015 -0.00117 0.00007 0.00028 0.00005 31 2PY -0.00006 0.00011 0.00009 0.00023 0.00002 32 2PZ 0.00002 -0.00060 0.00004 -0.00031 0.00001 33 3S -0.00022 0.02134 0.00029 -0.00036 -0.00015 34 3PX -0.00114 0.00095 -0.00127 0.00021 -0.00043 35 3PY 0.00033 -0.00122 0.00001 -0.00045 -0.00013 36 3PZ -0.00020 0.00196 -0.00036 0.00073 -0.00000 37 4S 0.00784 -0.02111 0.00652 0.01225 -0.00327 38 4PX -0.00223 0.00396 -0.00148 -0.00150 0.00015 39 4PY -0.00114 -0.00285 0.00253 0.00038 -0.00118 40 4PZ -0.00286 0.00708 0.00153 -0.00336 0.00066 41 5S 0.02153 -0.01449 0.02307 0.01741 -0.02231 42 5PX -0.00129 0.00122 -0.00210 -0.00010 0.00156 43 5PY 0.00123 -0.00100 0.00361 0.00260 -0.00430 44 5PZ -0.00474 0.00009 -0.00304 -0.00320 0.00316 45 6D 0 -0.00010 0.00005 -0.00016 0.00004 0.00007 46 6D+1 0.00016 0.00006 0.00019 -0.00021 0.00001 47 6D-1 0.00002 0.00005 0.00002 -0.00011 0.00005 48 6D+2 0.00011 -0.00008 0.00008 -0.00006 -0.00012 49 6D-2 -0.00000 0.00003 -0.00014 0.00013 0.00006 50 7D 0 0.00051 0.00253 0.00027 0.00006 -0.00046 51 7D+1 0.00006 -0.00120 -0.00025 0.00159 0.00017 52 7D-1 -0.00014 0.00075 -0.00007 0.00108 -0.00034 53 7D+2 0.00109 -0.00211 0.00053 -0.00013 0.00040 54 7D-2 0.00023 0.00021 0.00014 -0.00115 -0.00049 55 3 C 1S -0.00001 0.00080 -0.00005 0.56300 -0.00144 56 2S -0.00001 0.00069 0.00001 0.46312 -0.00126 57 2PX -0.00002 -0.00037 -0.00006 -0.00033 0.00038 58 2PY -0.00003 -0.00022 0.00002 -0.00047 -0.00022 59 2PZ 0.00001 0.00020 -0.00005 0.00042 0.00014 60 3S 0.00018 -0.00039 -0.00049 0.02084 0.00065 61 3PX 0.00014 0.00079 0.00048 -0.00049 -0.00033 62 3PY 0.00016 0.00061 0.00001 0.00160 0.00042 63 3PZ -0.00013 -0.00037 0.00010 -0.00128 -0.00038 64 4S -0.00340 0.01082 -0.00122 -0.01576 0.00669 65 4PX 0.00072 -0.00154 -0.00192 0.00230 -0.00078 66 4PY 0.00182 -0.00243 0.00008 0.00429 -0.00020 67 4PZ 0.00036 0.00034 -0.00175 -0.00297 0.00037 68 5S -0.01664 0.00964 -0.01477 -0.01260 0.04022 69 5PX 0.00129 0.00191 0.00191 0.00142 0.00611 70 5PY 0.00298 -0.00186 0.00191 0.00014 -0.00592 71 5PZ -0.00089 0.00111 -0.00199 -0.00028 0.00461 72 6D 0 -0.00006 0.00008 0.00011 0.00005 -0.00006 73 6D+1 0.00002 -0.00006 0.00002 0.00000 0.00010 74 6D-1 -0.00001 -0.00001 -0.00000 -0.00001 -0.00004 75 6D+2 -0.00000 -0.00008 -0.00013 -0.00011 0.00004 76 6D-2 -0.00001 0.00003 0.00001 0.00008 -0.00014 77 7D 0 0.00044 0.00020 -0.00052 0.00107 0.00085 78 7D+1 -0.00019 0.00112 -0.00018 0.00074 -0.00063 79 7D-1 0.00016 0.00047 -0.00003 0.00156 0.00064 80 7D+2 -0.00015 -0.00001 0.00059 -0.00190 -0.00087 81 7D-2 -0.00015 -0.00127 -0.00016 -0.00007 0.00124 82 4 C 1S 0.00000 -0.00002 -0.00002 0.00143 0.56296 83 2S -0.00000 0.00003 0.00002 0.00112 0.46310 84 2PX 0.00003 -0.00015 -0.00003 -0.00035 -0.00047 85 2PY -0.00002 0.00001 0.00004 0.00015 0.00019 86 2PZ -0.00000 0.00005 -0.00002 -0.00010 -0.00010 87 3S -0.00004 -0.00021 -0.00039 0.00063 0.02026 88 3PX -0.00017 0.00114 0.00027 0.00054 0.00125 89 3PY 0.00012 -0.00005 -0.00026 -0.00003 -0.00061 90 3PZ 0.00001 -0.00033 0.00013 0.00003 0.00035 91 4S 0.00146 -0.00310 0.00251 0.00535 -0.00973 92 4PX -0.00053 0.00191 -0.00122 -0.00116 0.00290 93 4PY -0.00011 0.00023 0.00041 0.00014 -0.00095 94 4PZ -0.00059 -0.00008 0.00029 -0.00026 0.00035 95 5S 0.00600 -0.00597 0.00433 0.00087 -0.03327 96 5PX -0.00152 0.00093 -0.00132 0.00014 0.00644 97 5PY 0.00006 -0.00073 0.00003 0.00027 -0.00245 98 5PZ -0.00045 0.00096 0.00030 -0.00024 0.00118 99 6D 0 -0.00000 0.00008 0.00005 -0.00000 0.00003 100 6D+1 -0.00002 0.00004 -0.00001 0.00002 -0.00005 101 6D-1 -0.00001 0.00008 -0.00001 -0.00003 0.00004 102 6D+2 0.00000 -0.00007 -0.00003 -0.00002 -0.00002 103 6D-2 -0.00001 0.00001 0.00004 -0.00003 0.00008 104 7D 0 -0.00009 -0.00039 -0.00023 0.00032 0.00073 105 7D+1 0.00012 -0.00100 -0.00016 -0.00081 -0.00056 106 7D-1 -0.00002 -0.00079 0.00029 -0.00001 0.00021 107 7D+2 0.00007 0.00016 0.00000 -0.00014 -0.00095 108 7D-2 -0.00000 0.00075 -0.00004 0.00100 0.00107 109 5 H 1S 0.00002 -0.00012 0.00004 -0.00010 0.00020 110 2S -0.00013 -0.00166 -0.00018 -0.00162 -0.00386 111 3S -0.00025 0.00054 0.00036 -0.00003 0.00374 112 4PX 0.00003 0.00023 -0.00002 0.00025 0.00152 113 4PY -0.00001 0.00015 0.00004 0.00018 0.00098 114 4PZ -0.00001 -0.00024 -0.00008 -0.00018 -0.00114 115 6 H 1S 0.00002 0.00009 0.00005 -0.00003 0.00018 116 2S -0.00002 0.00088 -0.00028 -0.00071 -0.00362 117 3S 0.00040 -0.00068 -0.00029 0.00034 0.00411 118 4PX -0.00005 0.00015 0.00005 0.00001 0.00028 119 4PY -0.00001 0.00009 -0.00005 0.00006 0.00028 120 4PZ -0.00000 -0.00015 0.00006 0.00014 0.00209 121 7 H 1S -0.00002 0.00004 0.00001 -0.00001 0.00019 122 2S 0.00004 0.00040 -0.00058 -0.00069 -0.00365 123 3S -0.00080 0.00012 0.00025 0.00005 0.00407 124 4PX -0.00000 0.00013 -0.00001 -0.00001 -0.00012 125 4PY 0.00000 0.00005 -0.00012 -0.00011 -0.00206 126 4PZ -0.00000 -0.00015 0.00000 -0.00006 -0.00048 127 8 H 1S -0.00000 0.00002 0.00017 0.00003 -0.00006 128 2S 0.00002 -0.00197 -0.00044 -0.00380 -0.00159 129 3S 0.00079 -0.00033 -0.00055 0.00329 -0.00081 130 4PX -0.00003 -0.00015 0.00014 -0.00047 -0.00009 131 4PY -0.00002 -0.00006 -0.00003 -0.00034 0.00004 132 4PZ 0.00002 -0.00029 0.00000 -0.00219 -0.00034 133 9 H 1S 0.00000 -0.00006 0.00005 0.00004 -0.00005 134 2S -0.00008 -0.00081 0.00007 -0.00445 -0.00143 135 3S -0.00116 0.00031 0.00033 0.00292 -0.00104 136 4PX 0.00006 0.00010 0.00025 0.00005 -0.00003 137 4PY 0.00003 0.00024 -0.00002 0.00230 0.00033 138 4PZ -0.00007 0.00006 0.00008 0.00045 -0.00003 139 10 H 1S -0.00002 -0.00004 -0.00001 -0.00009 0.00006 140 2S -0.00055 -0.00560 -0.00118 -0.00128 0.00060 141 3S -0.00036 0.00307 -0.00201 0.00049 0.00011 142 4PX 0.00019 0.00005 -0.00004 -0.00020 -0.00009 143 4PY 0.00018 0.00059 0.00002 -0.00015 0.00013 144 4PZ 0.00014 0.00248 -0.00000 0.00040 -0.00011 145 11 H 1S 0.00007 0.00016 0.00003 -0.00006 0.00005 146 2S 0.00045 -0.00255 0.00045 -0.00169 -0.00002 147 3S -0.00205 0.00249 -0.00150 -0.00093 -0.00000 148 4PX -0.00026 0.00013 0.00026 0.00001 -0.00016 149 4PY 0.00023 -0.00200 -0.00009 -0.00032 -0.00000 150 4PZ -0.00006 -0.00044 0.00001 0.00009 -0.00010 151 12 C 1S 0.56291 -0.00054 -0.00500 0.00001 -0.00000 152 2S 0.46321 -0.00052 -0.00413 -0.00000 -0.00001 153 2PX 0.00070 -0.00018 0.00002 0.00017 -0.00001 154 2PY 0.00008 -0.00000 0.00069 0.00004 0.00003 155 2PZ 0.00032 -0.00013 0.00018 0.00004 0.00002 156 3S 0.02090 0.00010 0.00139 0.00050 0.00016 157 3PX -0.00004 0.00099 0.00016 -0.00061 0.00003 158 3PY 0.00029 0.00049 -0.00208 -0.00008 -0.00002 159 3PZ 0.00006 0.00081 -0.00043 -0.00018 -0.00006 160 4S -0.00828 0.00607 -0.00008 -0.00406 -0.00143 161 4PX -0.00415 0.00373 -0.00033 -0.00300 -0.00018 162 4PY -0.00234 -0.00003 -0.00247 -0.00105 -0.00122 163 4PZ -0.00151 0.00013 -0.00173 0.00174 0.00020 164 5S -0.01592 -0.00510 0.01138 0.00256 -0.00563 165 5PX -0.00127 -0.00044 0.00050 -0.00021 -0.00041 166 5PY -0.00107 -0.00126 0.00342 0.00063 -0.00113 167 5PZ -0.00065 -0.00005 0.00105 0.00106 -0.00044 168 6D 0 0.00012 -0.00003 0.00006 -0.00007 -0.00001 169 6D+1 -0.00020 0.00011 0.00008 -0.00007 0.00000 170 6D-1 0.00030 0.00008 -0.00002 -0.00002 0.00002 171 6D+2 -0.00045 -0.00007 0.00020 0.00004 -0.00004 172 6D-2 0.00056 0.00009 0.00005 0.00004 0.00003 173 7D 0 0.00172 -0.00019 0.00151 0.00029 0.00004 174 7D+1 -0.00198 0.00051 -0.00091 0.00019 0.00000 175 7D-1 -0.00087 -0.00022 -0.00162 -0.00035 -0.00009 176 7D+2 -0.00103 0.00117 0.00193 -0.00080 0.00032 177 7D-2 0.00001 0.00014 -0.00041 -0.00026 -0.00025 178 13 H 1S 0.00007 0.00009 -0.00017 -0.00004 -0.00005 179 2S -0.00399 -0.00055 -0.00126 0.00110 0.00025 180 3S 0.00274 -0.00039 -0.00129 0.00062 0.00022 181 4PX 0.00053 -0.00009 -0.00007 0.00013 -0.00002 182 4PY -0.00073 -0.00006 -0.00042 0.00004 0.00002 183 4PZ -0.00192 0.00010 -0.00024 0.00013 0.00000 184 14 H 1S 0.00011 0.00001 -0.00022 0.00004 0.00003 185 2S -0.00458 -0.00016 -0.00094 -0.00073 -0.00005 186 3S 0.00290 -0.00022 -0.00056 -0.00102 -0.00004 187 4PX -0.00090 -0.00011 -0.00011 -0.00021 0.00002 188 4PY -0.00155 -0.00006 -0.00044 -0.00003 -0.00000 189 4PZ 0.00120 -0.00010 -0.00004 0.00001 -0.00004 190 15 H 1S -0.00018 -0.00010 0.00006 0.00003 0.00007 191 2S -0.00143 -0.00099 -0.00379 -0.00196 -0.00073 192 3S -0.00122 -0.00166 0.00339 -0.00011 -0.00033 193 4PX 0.00002 -0.00004 0.00055 -0.00010 -0.00007 194 4PY 0.00050 0.00031 0.00157 0.00025 0.00013 195 4PZ -0.00008 -0.00001 -0.00136 -0.00016 -0.00002 196 16 H 1S -0.00021 0.00003 0.00013 -0.00009 -0.00002 197 2S -0.00098 -0.00190 -0.00468 0.00127 -0.00025 198 3S -0.00096 -0.00140 0.00320 0.00138 0.00016 199 4PX -0.00009 -0.00010 -0.00086 0.00023 -0.00002 200 4PY 0.00038 0.00035 0.00078 0.00003 0.00004 201 4PZ 0.00023 0.00014 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0.49194 198 3S 0.01587 199 4PX 0.00691 200 4PY 0.00551 201 4PZ 0.01465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.414016 -0.127172 0.166212 -0.086496 0.000611 -0.005856 2 C -0.127172 5.315232 0.053320 0.094397 0.013823 -0.007638 3 C 0.166212 0.053320 5.180708 0.069564 -0.033307 -0.049964 4 C -0.086496 0.094397 0.069564 5.224229 0.401748 0.426109 5 H 0.000611 0.013823 -0.033307 0.401748 0.503024 -0.020981 6 H -0.005856 -0.007638 -0.049964 0.426109 -0.020981 0.530450 7 H 0.008215 -0.019347 -0.010502 0.403296 -0.020827 -0.029656 8 H -0.030744 -0.005887 0.389489 -0.014934 -0.003938 0.006600 9 H 0.004015 -0.047133 0.442697 -0.037711 -0.003567 -0.005417 10 H -0.024491 0.442525 -0.036427 0.007145 -0.000187 0.002739 11 H -0.012318 0.392379 -0.046523 -0.007138 -0.000058 -0.001044 12 C 0.060763 0.093049 -0.013582 -0.011297 -0.000201 0.007976 13 H -0.035207 0.004575 -0.004249 -0.000072 -0.000003 0.000006 14 H -0.041363 -0.023535 0.003405 0.000854 0.000002 0.000002 15 H 0.429091 -0.031533 0.000554 0.004204 -0.000044 0.000059 16 H 0.427465 -0.015730 0.001180 -0.000057 0.000002 0.000044 7 8 9 10 11 12 1 C 0.008215 -0.030744 0.004015 -0.024491 -0.012318 0.060763 2 C -0.019347 -0.005887 -0.047133 0.442525 0.392379 0.093049 3 C -0.010502 0.389489 0.442697 -0.036427 -0.046523 -0.013582 4 C 0.403296 -0.014934 -0.037711 0.007145 -0.007138 -0.011297 5 H -0.020827 -0.003938 -0.003567 -0.000187 -0.000058 -0.000201 6 H -0.029656 0.006600 -0.005417 0.002739 -0.001044 0.007976 7 H 0.535602 -0.007449 0.005815 -0.000303 0.005285 -0.011806 8 H -0.007449 0.556246 -0.038146 0.005344 -0.008719 0.009993 9 H 0.005815 -0.038146 0.537141 -0.006347 0.006361 -0.008805 10 H -0.000303 0.005344 -0.006347 0.463904 -0.028445 -0.026913 11 H 0.005285 -0.008719 0.006361 -0.028445 0.468323 0.020734 12 C -0.011806 0.009993 -0.008805 -0.026913 0.020734 5.202219 13 H 0.000032 0.001695 -0.000249 0.001269 -0.007850 0.409667 14 H -0.000017 0.000183 -0.000147 0.000509 -0.005385 0.432180 15 H -0.000019 0.001533 -0.000063 0.001363 0.000874 -0.031522 16 H -0.000017 0.000203 -0.000265 -0.005247 0.000619 -0.036346 13 14 15 16 1 C -0.035207 -0.041363 0.429091 0.427465 2 C 0.004575 -0.023535 -0.031533 -0.015730 3 C -0.004249 0.003405 0.000554 0.001180 4 C -0.000072 0.000854 0.004204 -0.000057 5 H -0.000003 0.000002 -0.000044 0.000002 6 H 0.000006 0.000002 0.000059 0.000044 7 H 0.000032 -0.000017 -0.000019 -0.000017 8 H 0.001695 0.000183 0.001533 0.000203 9 H -0.000249 -0.000147 -0.000063 -0.000265 10 H 0.001269 0.000509 0.001363 -0.005247 11 H -0.007850 -0.005385 0.000874 0.000619 12 C 0.409667 0.432180 -0.031522 -0.036346 13 H 0.448323 -0.022322 -0.004505 0.002631 14 H -0.022322 0.447207 0.002857 -0.004675 15 H -0.004505 0.002857 0.465538 -0.024314 16 H 0.002631 -0.004675 -0.024314 0.465338 Mulliken charges: 1 1 C -0.146743 2 C -0.131324 3 C -0.112575 4 C -0.473843 5 H 0.163904 6 H 0.146571 7 H 0.141697 8 H 0.138532 9 H 0.151822 10 H 0.203561 11 H 0.222903 12 C -0.096109 13 H 0.206263 14 H 0.210243 15 H 0.185928 16 H 0.189169 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228355 2 C 0.295140 3 C 0.177779 4 C -0.021670 12 C 0.320397 Electronic spatial extent (au): = 559.6118 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6870 Y= -0.6978 Z= 0.1955 Tot= 3.7576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8678 YY= -26.6241 ZZ= -27.6800 XY= 1.6585 XZ= -0.3498 YZ= 0.4536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1895 YY= -2.5668 ZZ= -3.6227 XY= 1.6585 XZ= -0.3498 YZ= 0.4536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.8486 YYY= -1.0724 ZZZ= 1.0323 XYY= -7.5175 XXY= -3.0273 XXZ= 0.1033 XZZ= -4.4592 YZZ= -0.0795 YYZ= -0.5831 XYZ= -1.6799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.7256 YYYY= -99.0719 ZZZZ= -70.3855 XXXY= 13.9639 XXXZ= -8.8375 YYYX= 2.2841 YYYZ= -0.9055 ZZZX= 1.5755 ZZZY= 3.6602 XXYY= -93.8505 XXZZ= -95.1954 YYZZ= -29.9614 XXYZ= 2.1414 YYXZ= -1.3704 ZZXY= 1.2527 N-N= 1.829496783627D+02 E-N=-8.124235984444D+02 KE= 1.958959479553D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.462688 15.956018 2 O -10.434223 15.958036 3 O -10.427909 15.954182 4 O -10.358967 15.956787 5 O -10.314034 15.955176 6 O -1.082646 1.388939 7 O -0.961101 1.425431 8 O -0.858889 1.436324 9 O -0.844496 1.287186 10 O -0.785037 1.225494 11 O -0.722140 1.047215 12 O -0.685882 1.204253 13 O -0.659063 1.028891 14 O -0.616651 1.151501 15 O -0.610052 1.139867 16 O -0.593320 1.182011 17 O -0.580925 1.094119 18 O -0.527408 1.301579 19 O -0.522239 1.172532 20 O -0.512570 1.082433 21 V -0.258578 1.489901 22 V -0.164562 1.013094 23 V -0.150259 0.633277 24 V -0.135665 0.506888 25 V -0.132985 0.505852 26 V -0.109943 0.589528 27 V -0.086280 0.526153 28 V -0.083528 0.402499 29 V -0.079934 0.346432 30 V -0.076900 0.441196 31 V -0.067612 0.604491 32 V -0.055080 0.435043 33 V -0.043703 0.366270 34 V -0.037735 0.394366 35 V -0.032060 0.448715 36 V -0.028558 0.449021 37 V -0.018083 0.535237 38 V -0.012207 0.536417 39 V -0.002641 0.508996 40 V 0.005629 0.597446 41 V 0.014293 0.610070 42 V 0.016793 0.467945 43 V 0.024921 0.499253 44 V 0.035555 0.740021 45 V 0.043326 0.577897 46 V 0.056957 1.041106 47 V 0.071539 0.789920 48 V 0.074241 0.888750 49 V 0.087717 0.895189 50 V 0.098042 0.779573 51 V 0.100761 0.934858 52 V 0.115370 0.928081 53 V 0.121357 0.855270 54 V 0.133457 0.951174 55 V 0.140741 0.851576 56 V 0.148851 0.818370 57 V 0.209349 0.907911 58 V 0.219809 0.943072 59 V 0.240675 0.880544 60 V 0.245180 0.913373 61 V 0.269686 0.913031 62 V 0.277306 1.059578 63 V 0.285319 1.098218 64 V 0.308023 1.209316 65 V 0.332993 1.284872 66 V 0.339018 1.297648 67 V 0.360986 1.441832 68 V 0.372511 1.316846 69 V 0.382919 1.531137 70 V 0.389779 1.558861 71 V 0.405222 1.468622 72 V 0.412605 1.355005 73 V 0.431373 1.466860 74 V 0.438644 1.685657 75 V 0.463158 1.631601 76 V 0.474631 1.633462 77 V 0.487976 1.753776 78 V 0.491888 1.688822 79 V 0.502761 1.736237 80 V 0.520338 1.709943 81 V 0.533677 1.768712 82 V 0.551471 1.597936 83 V 0.562748 1.821193 84 V 0.584575 1.730689 85 V 0.590316 1.712141 86 V 0.619728 1.899206 87 V 0.639299 1.605823 88 V 0.664418 1.547088 89 V 0.687591 1.537081 90 V 0.708491 1.611595 91 V 0.718705 1.597034 92 V 0.784815 1.675435 93 V 0.797614 1.681392 94 V 0.861113 1.836841 95 V 0.883490 1.758912 96 V 0.886462 1.719679 97 V 0.895544 1.897898 98 V 0.913628 1.851591 99 V 0.952886 1.788493 100 V 0.982235 2.014151 101 V 0.999964 1.962492 102 V 1.024315 2.200406 103 V 1.048708 2.042409 104 V 1.069898 2.075943 105 V 1.082883 2.111950 106 V 1.102441 2.168981 107 V 1.129992 2.214240 108 V 1.142234 2.300404 109 V 1.186182 2.418788 110 V 1.208879 2.441790 111 V 1.214797 2.315624 112 V 1.281602 2.580319 113 V 1.327563 2.166624 114 V 1.420027 2.360025 115 V 1.460831 2.411493 116 V 1.507165 2.359083 117 V 1.547354 2.487973 118 V 1.569077 2.458483 119 V 1.591086 2.442009 120 V 1.620510 2.557466 121 V 1.661745 2.581153 122 V 1.703429 2.661036 123 V 1.753371 2.985268 124 V 1.807991 3.088395 125 V 1.845435 2.874744 126 V 1.861657 2.929000 127 V 1.929645 3.468745 128 V 1.951894 3.297801 129 V 1.983021 3.496271 130 V 2.018667 3.422246 131 V 2.023200 3.877620 132 V 2.044446 3.746412 133 V 2.052893 3.692634 134 V 2.074251 3.788314 135 V 2.096128 3.832866 136 V 2.112693 3.591725 137 V 2.151074 3.749234 138 V 2.164305 4.284931 139 V 2.196778 3.555854 140 V 2.210129 4.150874 141 V 2.252246 3.349021 142 V 2.305281 3.464550 143 V 2.333488 3.579684 144 V 2.361057 3.787568 145 V 2.377512 3.963735 146 V 2.395619 3.893665 147 V 2.441186 4.934257 148 V 2.464780 4.137136 149 V 2.498046 4.436132 150 V 2.566316 4.726690 151 V 2.567942 4.169826 152 V 2.608169 4.840706 153 V 2.659951 4.571126 154 V 2.669295 4.599249 155 V 2.684456 4.990651 156 V 2.708922 4.781808 157 V 2.780656 5.128889 158 V 2.812243 5.040732 159 V 2.878280 5.315451 160 V 2.889255 5.652666 161 V 2.898770 5.401964 162 V 2.954709 5.444903 163 V 3.040782 5.894167 164 V 3.062508 5.898689 165 V 3.081324 5.528147 166 V 3.097649 5.952129 167 V 3.127717 5.630480 168 V 3.161152 5.642890 169 V 3.176569 5.615615 170 V 3.228296 5.906722 171 V 3.259584 5.513966 172 V 3.267707 5.241042 173 V 3.284901 5.386105 174 V 3.323290 5.538468 175 V 3.357744 5.724167 176 V 3.371894 5.465275 177 V 3.401408 5.709397 178 V 3.424674 5.730611 179 V 3.428010 5.732536 180 V 3.444945 5.438832 181 V 3.483636 5.835550 182 V 3.514564 5.850652 183 V 3.537695 5.719315 184 V 3.636139 5.824625 185 V 3.641216 5.519197 186 V 3.821549 5.891630 187 V 3.895977 6.822179 188 V 3.951260 6.309710 189 V 4.011355 6.142357 190 V 4.077689 6.290414 191 V 4.086000 6.385522 192 V 4.108022 6.429591 193 V 4.124735 6.464495 194 V 4.255424 6.996862 195 V 4.355498 7.309936 196 V 4.670524 7.543788 197 V 23.603207 60.322752 198 V 23.722653 60.333795 199 V 23.761382 60.336825 200 V 23.811823 60.411688 201 V 23.899613 60.421248 Total kinetic energy from orbitals= 1.958959479553D+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) 1-pentyl carbocation Storage needed: 122188 in NPA, 162490 in NBO ( 104856160 available) GSVD: LWork= 15767 too small for GESVD, short by 32520 words or 32520 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99917 -10.28380 2 C 1 S Val( 2S) 1.06562 -0.48691 3 C 1 S Ryd( 3S) 0.00141 0.64713 4 C 1 S Ryd( 4S) 0.00048 0.66259 5 C 1 S Ryd( 5S) 0.00000 22.90351 6 C 1 px Val( 2p) 0.89877 -0.32913 7 C 1 px Ryd( 4p) 0.00253 0.42170 8 C 1 px Ryd( 3p) 0.00023 0.33168 9 C 1 px Ryd( 5p) 0.00008 2.59193 10 C 1 py Val( 2p) 1.10901 -0.33925 11 C 1 py Ryd( 3p) 0.00272 0.36464 12 C 1 py Ryd( 4p) 0.00037 0.44450 13 C 1 py Ryd( 5p) 0.00014 2.91042 14 C 1 pz Val( 2p) 1.20345 -0.32487 15 C 1 pz Ryd( 4p) 0.00421 0.51291 16 C 1 pz Ryd( 3p) 0.00018 0.30751 17 C 1 pz Ryd( 5p) 0.00006 2.83717 18 C 1 dxy Ryd( 3d) 0.00269 1.10380 19 C 1 dxy Ryd( 4d) 0.00023 3.08671 20 C 1 dxz Ryd( 3d) 0.00077 1.04882 21 C 1 dxz Ryd( 4d) 0.00009 3.02418 22 C 1 dyz Ryd( 3d) 0.00106 1.24512 23 C 1 dyz Ryd( 4d) 0.00034 3.21195 24 C 1 dx2y2 Ryd( 3d) 0.00126 1.27055 25 C 1 dx2y2 Ryd( 4d) 0.00017 3.19749 26 C 1 dz2 Ryd( 3d) 0.00251 1.15223 27 C 1 dz2 Ryd( 4d) 0.00013 3.10883 28 C 2 S Cor( 1S) 1.99913 -10.30481 29 C 2 S Val( 2S) 1.08626 -0.52218 30 C 2 S Ryd( 4S) 0.00241 0.85108 31 C 2 S Ryd( 3S) 0.00085 0.63875 32 C 2 S Ryd( 5S) 0.00000 23.06376 33 C 2 px Val( 2p) 0.87448 -0.32735 34 C 2 px Ryd( 4p) 0.00276 0.40805 35 C 2 px Ryd( 3p) 0.00063 0.32815 36 C 2 px Ryd( 5p) 0.00009 3.00236 37 C 2 py Val( 2p) 1.17808 -0.33972 38 C 2 py Ryd( 4p) 0.00087 0.36951 39 C 2 py Ryd( 3p) 0.00017 0.23129 40 C 2 py Ryd( 5p) 0.00006 3.04966 41 C 2 pz Val( 2p) 1.18723 -0.33605 42 C 2 pz Ryd( 4p) 0.00167 0.38959 43 C 2 pz Ryd( 3p) 0.00040 0.29387 44 C 2 pz Ryd( 5p) 0.00006 3.06452 45 C 2 dxy Ryd( 3d) 0.00055 1.23633 46 C 2 dxy Ryd( 4d) 0.00010 3.08207 47 C 2 dxz Ryd( 3d) 0.00127 1.24331 48 C 2 dxz Ryd( 4d) 0.00014 3.14964 49 C 2 dyz Ryd( 3d) 0.00062 1.18287 50 C 2 dyz Ryd( 4d) 0.00013 2.93745 51 C 2 dx2y2 Ryd( 3d) 0.00173 1.30312 52 C 2 dx2y2 Ryd( 4d) 0.00025 3.20000 53 C 2 dz2 Ryd( 3d) 0.00180 1.32939 54 C 2 dz2 Ryd( 4d) 0.00014 3.30935 55 C 3 S Cor( 1S) 1.99926 -10.21672 56 C 3 S Val( 2S) 1.03402 -0.42110 57 C 3 S Ryd( 3S) 0.00214 0.69784 58 C 3 S Ryd( 4S) 0.00040 0.80054 59 C 3 S Ryd( 5S) 0.00000 22.92740 60 C 3 px Val( 2p) 1.01862 -0.26853 61 C 3 px Ryd( 4p) 0.00281 0.45918 62 C 3 px Ryd( 3p) 0.00057 0.44857 63 C 3 px Ryd( 5p) 0.00014 2.84478 64 C 3 py Val( 2p) 1.17318 -0.27365 65 C 3 py Ryd( 4p) 0.00216 0.42203 66 C 3 py Ryd( 3p) 0.00033 0.33784 67 C 3 py Ryd( 5p) 0.00007 2.91225 68 C 3 pz Val( 2p) 1.15373 -0.27186 69 C 3 pz Ryd( 4p) 0.00232 0.43874 70 C 3 pz Ryd( 3p) 0.00029 0.26894 71 C 3 pz Ryd( 5p) 0.00006 2.94452 72 C 3 dxy Ryd( 3d) 0.00084 1.45731 73 C 3 dxy Ryd( 4d) 0.00018 2.98235 74 C 3 dxz Ryd( 3d) 0.00108 1.44397 75 C 3 dxz Ryd( 4d) 0.00013 2.96670 76 C 3 dyz Ryd( 3d) 0.00102 1.37144 77 C 3 dyz Ryd( 4d) 0.00024 2.81596 78 C 3 dx2y2 Ryd( 3d) 0.00118 1.48854 79 C 3 dx2y2 Ryd( 4d) 0.00018 3.12369 80 C 3 dz2 Ryd( 3d) 0.00109 1.50790 81 C 3 dz2 Ryd( 4d) 0.00018 3.12804 82 C 4 S Cor( 1S) 1.99935 -10.17355 83 C 4 S Val( 2S) 1.09176 -0.40559 84 C 4 S Ryd( 4S) 0.00086 0.62733 85 C 4 S Ryd( 3S) 0.00028 0.56353 86 C 4 S Ryd( 5S) 0.00000 23.20695 87 C 4 px Val( 2p) 1.07600 -0.23881 88 C 4 px Ryd( 4p) 0.00245 0.42541 89 C 4 px Ryd( 3p) 0.00043 0.14542 90 C 4 px Ryd( 5p) 0.00007 2.98431 91 C 4 py Val( 2p) 1.18383 -0.24079 92 C 4 py Ryd( 4p) 0.00152 0.40787 93 C 4 py Ryd( 3p) 0.00013 0.14564 94 C 4 py Ryd( 5p) 0.00004 3.04081 95 C 4 pz Val( 2p) 1.21275 -0.24320 96 C 4 pz Ryd( 4p) 0.00159 0.41436 97 C 4 pz Ryd( 3p) 0.00013 0.14441 98 C 4 pz Ryd( 5p) 0.00002 3.03660 99 C 4 dxy Ryd( 3d) 0.00080 1.57882 100 C 4 dxy Ryd( 4d) 0.00010 2.79510 101 C 4 dxz Ryd( 3d) 0.00061 1.55166 102 C 4 dxz Ryd( 4d) 0.00012 2.77951 103 C 4 dyz Ryd( 3d) 0.00072 1.45775 104 C 4 dyz Ryd( 4d) 0.00003 2.65993 105 C 4 dx2y2 Ryd( 3d) 0.00110 1.63646 106 C 4 dx2y2 Ryd( 4d) 0.00007 2.90434 107 C 4 dz2 Ryd( 3d) 0.00173 1.65958 108 C 4 dz2 Ryd( 4d) 0.00002 2.93354 109 H 5 S Val( 1S) 0.76163 -0.09065 110 H 5 S Ryd( 2S) 0.00038 0.66676 111 H 5 S Ryd( 3S) 0.00009 1.83878 112 H 5 px Ryd( 2p) 0.00021 2.36391 113 H 5 py Ryd( 2p) 0.00013 2.00785 114 H 5 pz Ryd( 2p) 0.00014 2.05182 115 H 6 S Val( 1S) 0.78476 -0.10448 116 H 6 S Ryd( 2S) 0.00063 0.56494 117 H 6 S Ryd( 3S) 0.00009 1.96159 118 H 6 px Ryd( 2p) 0.00014 1.95477 119 H 6 py Ryd( 2p) 0.00010 1.83910 120 H 6 pz Ryd( 2p) 0.00024 2.61806 121 H 7 S Val( 1S) 0.79018 -0.10875 122 H 7 S Ryd( 2S) 0.00068 0.56961 123 H 7 S Ryd( 3S) 0.00009 1.96661 124 H 7 px Ryd( 2p) 0.00013 1.90752 125 H 7 py Ryd( 2p) 0.00025 2.62960 126 H 7 pz Ryd( 2p) 0.00012 1.86040 127 H 8 S Val( 1S) 0.78056 -0.13456 128 H 8 S Ryd( 2S) 0.00094 0.59192 129 H 8 S Ryd( 3S) 0.00010 1.96801 130 H 8 px Ryd( 2p) 0.00013 2.04285 131 H 8 py Ryd( 2p) 0.00011 1.95216 132 H 8 pz Ryd( 2p) 0.00030 2.67000 133 H 9 S Val( 1S) 0.77583 -0.12408 134 H 9 S Ryd( 2S) 0.00086 0.59565 135 H 9 S Ryd( 3S) 0.00010 1.96177 136 H 9 px Ryd( 2p) 0.00014 2.02753 137 H 9 py Ryd( 2p) 0.00030 2.68474 138 H 9 pz Ryd( 2p) 0.00010 1.95457 139 H 10 S Val( 1S) 0.72185 -0.14957 140 H 10 S Ryd( 2S) 0.00064 0.65590 141 H 10 S Ryd( 3S) 0.00012 1.80352 142 H 10 px Ryd( 2p) 0.00013 1.97714 143 H 10 py Ryd( 2p) 0.00013 1.93076 144 H 10 pz Ryd( 2p) 0.00037 2.65863 145 H 11 S Val( 1S) 0.69983 -0.18381 146 H 11 S Ryd( 2S) 0.00104 0.64655 147 H 11 S Ryd( 3S) 0.00011 1.83136 148 H 11 px Ryd( 2p) 0.00022 1.96754 149 H 11 py Ryd( 2p) 0.00041 2.60527 150 H 11 pz Ryd( 2p) 0.00013 1.90100 151 C 12 S Cor( 1S) 1.99922 -10.32161 152 C 12 S Val( 2S) 1.09821 -0.52518 153 C 12 S Ryd( 3S) 0.00124 0.52574 154 C 12 S Ryd( 4S) 0.00030 0.70722 155 C 12 S Ryd( 5S) 0.00000 22.84633 156 C 12 px Val( 2p) 0.70300 -0.34377 157 C 12 px Ryd( 3p) 0.00147 0.37066 158 C 12 px Ryd( 4p) 0.00016 0.40729 159 C 12 px Ryd( 5p) 0.00007 2.53907 160 C 12 py Val( 2p) 1.12491 -0.33812 161 C 12 py Ryd( 3p) 0.00187 0.32006 162 C 12 py Ryd( 4p) 0.00028 0.44539 163 C 12 py Ryd( 5p) 0.00011 2.83480 164 C 12 pz Val( 2p) 1.13760 -0.32621 165 C 12 pz Ryd( 4p) 0.00265 0.48164 166 C 12 pz Ryd( 3p) 0.00021 0.29812 167 C 12 pz Ryd( 5p) 0.00003 2.81548 168 C 12 dxy Ryd( 3d) 0.00135 1.13325 169 C 12 dxy Ryd( 4d) 0.00010 2.94417 170 C 12 dxz Ryd( 3d) 0.00186 1.10290 171 C 12 dxz Ryd( 4d) 0.00011 2.94609 172 C 12 dyz Ryd( 3d) 0.00182 1.27232 173 C 12 dyz Ryd( 4d) 0.00023 3.08196 174 C 12 dx2y2 Ryd( 3d) 0.00137 1.33512 175 C 12 dx2y2 Ryd( 4d) 0.00008 3.05879 176 C 12 dz2 Ryd( 3d) 0.00131 1.18117 177 C 12 dz2 Ryd( 4d) 0.00015 2.99653 178 H 13 S Val( 1S) 0.75090 -0.17612 179 H 13 S Ryd( 2S) 0.00069 0.60718 180 H 13 S Ryd( 3S) 0.00013 1.77685 181 H 13 px Ryd( 2p) 0.00010 1.80266 182 H 13 py Ryd( 2p) 0.00011 2.08395 183 H 13 pz Ryd( 2p) 0.00035 2.54686 184 H 14 S Val( 1S) 0.75036 -0.17494 185 H 14 S Ryd( 2S) 0.00043 0.66530 186 H 14 S Ryd( 3S) 0.00013 1.72003 187 H 14 px Ryd( 2p) 0.00014 1.99062 188 H 14 py Ryd( 2p) 0.00020 2.30554 189 H 14 pz Ryd( 2p) 0.00021 2.15956 190 H 15 S Val( 1S) 0.73776 -0.15705 191 H 15 S Ryd( 2S) 0.00064 0.61975 192 H 15 S Ryd( 3S) 0.00010 1.81731 193 H 15 px Ryd( 2p) 0.00014 1.82615 194 H 15 py Ryd( 2p) 0.00020 2.46495 195 H 15 pz Ryd( 2p) 0.00024 2.24148 196 H 16 S Val( 1S) 0.73955 -0.15665 197 H 16 S Ryd( 2S) 0.00047 0.55939 198 H 16 S Ryd( 3S) 0.00011 1.87135 199 H 16 px Ryd( 2p) 0.00017 1.99563 200 H 16 py Ryd( 2p) 0.00009 2.17952 201 H 16 pz Ryd( 2p) 0.00029 2.35016 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 4 Population inversion found on atom C 12 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.29770 1.99917 4.27685 0.02167 6.29770 C 2 -0.34191 1.99913 4.32606 0.01673 6.34191 C 3 -0.39620 1.99926 4.37955 0.01739 6.39620 C 4 -0.57651 1.99935 4.56434 0.01283 6.57651 H 5 0.23742 0.00000 0.76163 0.00095 0.76258 H 6 0.21403 0.00000 0.78476 0.00121 0.78597 H 7 0.20855 0.00000 0.79018 0.00126 0.79145 H 8 0.21785 0.00000 0.78056 0.00159 0.78215 H 9 0.22267 0.00000 0.77583 0.00150 0.77733 H 10 0.27675 0.00000 0.72185 0.00139 0.72325 H 11 0.29827 0.00000 0.69983 0.00191 0.70173 C 12 -0.07973 1.99922 4.06372 0.01678 6.07973 H 13 0.24772 0.00000 0.75090 0.00138 0.75228 H 14 0.24853 0.00000 0.75036 0.00111 0.75147 H 15 0.26092 0.00000 0.73776 0.00132 0.73908 H 16 0.25932 0.00000 0.73955 0.00113 0.74068 ======================================================================= * Total * 1.00000 9.99613 29.90373 0.10014 40.00000 Natural Population -------------------------------------------------------- Core 9.99613 ( 99.9613% of 10) Valence 29.90373 ( 99.6791% of 30) Natural Minimal Basis 39.89986 ( 99.7496% of 40) Natural Rydberg Basis 0.10014 ( 0.2504% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.21)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.09)2p( 3.24)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.03)2p( 3.35)3d( 0.01)4p( 0.01) C 4 [core]2S( 1.09)2p( 3.47)4p( 0.01) H 5 1S( 0.76) H 6 1S( 0.78) H 7 1S( 0.79) H 8 1S( 0.78) H 9 1S( 0.78) H 10 1S( 0.72) H 11 1S( 0.70) C 12 [core]2S( 1.10)2p( 2.97)3d( 0.01) H 13 1S( 0.75) H 14 1S( 0.75) H 15 1S( 0.74) H 16 1S( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 37.74938 2.25062 5 13 0 2 2 3 0.81 2(2) 1.90 37.74938 2.25062 5 13 0 2 2 3 0.81 3(1) 1.80 38.42997 1.57003 5 14 0 1 1 2 0.67 4(2) 1.80 38.42997 1.57003 5 14 0 1 1 2 0.67 5(1) 1.70 38.42997 1.57003 5 14 0 1 1 2 0.67 6(2) 1.70 38.42997 1.57003 5 14 0 1 1 2 0.67 7(1) 1.60 39.17427 0.82573 5 15 0 0 0 1 0.46 8(2) 1.60 39.17427 0.82573 5 15 0 0 0 1 0.46 9(1) 1.50 39.17427 0.82573 5 15 0 0 0 1 0.46 10(2) 1.50 39.17427 0.82573 5 15 0 0 0 1 0.46 11(1) 1.60 39.17427 0.82573 5 15 0 0 0 1 0.46 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99607 ( 99.961% of 10) Valence Lewis 29.17820 ( 97.261% of 30) ================== ============================ Total Lewis 39.17427 ( 97.936% of 40) ----------------------------------------------------- Valence non-Lewis 0.77647 ( 1.941% of 40) Rydberg non-Lewis 0.04926 ( 0.123% of 40) ================== ============================ Total non-Lewis 0.82573 ( 2.064% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.63907) BD ( 1) C 1 - C 2 ( 47.64%) 0.6902* C 1 s( 15.42%)p 5.46( 84.22%)d 0.02( 0.36%) 0.0011 0.3926 -0.0048 -0.0052 -0.0013 0.8402 0.0028 0.0043 -0.0045 -0.2233 -0.0180 -0.0070 0.0026 0.2930 -0.0107 -0.0046 0.0009 -0.0504 0.0063 0.0035 0.0011 -0.0082 -0.0016 -0.0061 0.0080 -0.0278 0.0049 ( 52.36%) 0.7236* C 2 s( 18.49%)p 4.40( 81.34%)d 0.01( 0.17%) 0.0017 0.4299 0.0052 -0.0086 -0.0011 -0.7377 -0.0113 0.0104 0.0059 0.4933 -0.0015 0.0005 0.0007 -0.1588 -0.0146 0.0053 0.0004 -0.0128 -0.0017 0.0209 -0.0046 -0.0035 0.0018 0.0306 -0.0070 -0.0087 0.0010 2. (1.99097) BD ( 1) C 1 - C 12 ( 49.94%) 0.7067* C 1 s( 31.56%)p 2.16( 68.21%)d 0.01( 0.23%) 0.0003 0.5611 -0.0279 0.0024 0.0000 -0.3347 0.0334 0.0022 -0.0025 -0.6843 0.0126 -0.0120 -0.0005 -0.3166 0.0139 -0.0016 -0.0020 -0.0023 0.0095 0.0057 0.0005 0.0199 0.0036 -0.0333 -0.0022 -0.0249 0.0033 ( 50.06%) 0.7076* C 12 s( 34.08%)p 1.93( 65.71%)d 0.01( 0.22%) 0.0001 0.5832 -0.0240 0.0022 0.0003 -0.1523 0.0190 0.0063 -0.0023 0.7842 -0.0185 0.0111 0.0017 0.1343 0.0021 0.0058 -0.0006 0.0170 -0.0057 0.0091 -0.0039 0.0251 -0.0016 -0.0283 -0.0051 -0.0173 -0.0005 3. (1.97363) BD ( 1) C 1 - H 15 ( 63.01%) 0.7938* C 1 s( 26.34%)p 2.79( 73.54%)d 0.00( 0.11%) -0.0003 0.5131 0.0120 -0.0004 0.0001 0.1269 0.0188 0.0027 -0.0016 0.6231 -0.0082 -0.0028 0.0001 -0.5746 -0.0229 0.0038 -0.0020 0.0150 0.0013 -0.0165 0.0011 -0.0196 -0.0084 0.0005 -0.0051 0.0125 0.0003 ( 36.99%) 0.6082* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0002 -0.0050 -0.0135 0.0141 4. (1.97803) BD ( 1) C 1 - H 16 ( 62.97%) 0.7935* C 1 s( 26.60%)p 2.76( 73.29%)d 0.00( 0.11%) -0.0003 0.5156 0.0132 0.0017 0.0005 -0.4028 -0.0034 0.0038 -0.0000 0.2970 -0.0184 -0.0018 -0.0005 0.6939 0.0227 -0.0038 0.0020 0.0017 -0.0034 -0.0161 -0.0052 0.0045 0.0064 0.0032 0.0015 0.0274 0.0019 ( 37.03%) 0.6085* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0001 0.0087 -0.0050 -0.0165 5. (1.96920) BD ( 1) C 2 - C 3 ( 53.78%) 0.7334* C 2 s( 30.82%)p 2.24( 69.09%)d 0.00( 0.09%) -0.0001 0.5549 0.0160 -0.0059 0.0008 0.6355 -0.0086 -0.0097 -0.0022 0.3319 -0.0037 -0.0036 0.0016 -0.4201 -0.0074 0.0041 -0.0010 0.0093 0.0019 -0.0232 0.0006 -0.0153 0.0027 0.0049 -0.0003 -0.0027 0.0021 ( 46.22%) 0.6798* C 3 s( 26.00%)p 2.84( 73.88%)d 0.00( 0.12%) 0.0003 0.5095 0.0202 0.0036 -0.0003 -0.6619 0.0193 0.0109 0.0052 -0.3346 0.0051 0.0046 -0.0007 0.4337 -0.0067 -0.0062 0.0002 0.0158 0.0025 -0.0228 -0.0004 -0.0162 0.0040 0.0125 0.0001 -0.0043 0.0004 6. (1.93233) BD ( 1) C 2 - H 10 ( 63.24%) 0.7952* C 2 s( 19.63%)p 4.09( 80.25%)d 0.01( 0.12%) -0.0005 0.4428 -0.0099 0.0106 0.0006 0.1390 -0.0089 -0.0024 -0.0005 0.1059 0.0068 -0.0001 0.0016 0.8785 0.0037 0.0106 0.0033 -0.0051 0.0015 -0.0087 0.0014 0.0059 -0.0001 -0.0035 -0.0012 0.0315 0.0051 ( 36.76%) 0.6063* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 -0.0002 -0.0014 -0.0008 -0.0201 7. (1.83882) BD ( 1) C 2 - H 11 ( 62.91%) 0.7931* C 2 s( 31.02%)p 2.22( 68.84%)d 0.00( 0.14%) -0.0004 -0.5569 0.0100 -0.0022 0.0007 0.1737 0.0116 -0.0049 -0.0035 0.7957 -0.0020 0.0047 0.0008 0.1568 0.0181 -0.0009 0.0002 -0.0105 0.0037 -0.0110 0.0025 -0.0146 0.0027 0.0200 0.0067 0.0210 -0.0005 ( 37.09%) 0.6090* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0029 0.0002 0.0043 -0.0224 0.0012 8. (1.97557) BD ( 1) C 3 - C 4 ( 52.77%) 0.7264* C 3 s( 28.96%)p 2.45( 70.96%)d 0.00( 0.09%) -0.0000 0.5377 0.0215 -0.0028 0.0000 0.7318 -0.0136 -0.0073 -0.0023 -0.3612 -0.0117 0.0053 0.0006 0.2071 0.0133 -0.0035 -0.0004 -0.0194 0.0001 0.0107 0.0012 -0.0143 0.0066 0.0074 0.0018 -0.0075 -0.0010 ( 47.23%) 0.6873* C 4 s( 28.54%)p 2.50( 71.36%)d 0.00( 0.11%) 0.0004 0.5337 0.0237 -0.0003 -0.0001 -0.7383 0.0099 0.0164 0.0034 0.3539 -0.0163 -0.0054 0.0005 -0.2058 0.0127 0.0020 -0.0011 -0.0195 0.0006 0.0095 0.0007 -0.0064 0.0008 0.0188 -0.0020 -0.0146 0.0014 9. (1.97518) BD ( 1) C 3 - H 8 ( 60.91%) 0.7804* C 3 s( 22.33%)p 3.47( 77.55%)d 0.01( 0.12%) 0.0001 -0.4721 0.0191 0.0011 -0.0000 0.1522 0.0194 0.0014 -0.0001 0.1003 0.0154 0.0016 0.0011 0.8611 0.0058 0.0065 0.0024 -0.0078 0.0047 -0.0172 0.0024 -0.0127 0.0030 -0.0045 0.0040 -0.0248 -0.0056 ( 39.09%) 0.6252* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0016 -0.0000 -0.0018 -0.0005 -0.0173 10. (1.97754) BD ( 1) C 3 - H 9 ( 61.21%) 0.7824* C 3 s( 22.83%)p 3.37( 77.05%)d 0.01( 0.12%) -0.0001 0.4775 -0.0170 0.0011 0.0002 0.0317 -0.0099 0.0009 0.0012 0.8630 0.0097 0.0079 0.0029 0.1556 0.0155 0.0023 0.0014 -0.0044 0.0031 -0.0041 0.0034 0.0161 -0.0030 -0.0258 -0.0035 -0.0125 -0.0012 ( 38.79%) 0.6228* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0016 0.0001 -0.0017 -0.0173 -0.0016 11. (1.98012) BD ( 1) C 4 - H 5 ( 61.66%) 0.7852* C 4 s( 23.62%)p 3.23( 76.28%)d 0.00( 0.10%) -0.0002 0.4860 -0.0028 0.0019 0.0001 0.6528 -0.0021 0.0065 0.0001 0.3725 0.0136 0.0019 0.0003 -0.4444 -0.0125 -0.0031 -0.0003 0.0160 0.0025 -0.0190 -0.0021 -0.0170 0.0030 0.0059 0.0013 -0.0016 -0.0003 ( 38.34%) 0.6192* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0002 0.0002 -0.0135 -0.0055 0.0072 12. (1.98780) BD ( 1) C 4 - H 6 ( 60.71%) 0.7792* C 4 s( 24.01%)p 3.16( 75.88%)d 0.00( 0.11%) 0.0000 0.4899 -0.0085 -0.0005 0.0000 0.1610 -0.0203 0.0009 0.0005 0.0940 0.0071 0.0001 0.0009 0.8506 0.0064 0.0029 0.0009 -0.0027 0.0039 0.0034 0.0042 0.0089 -0.0016 0.0023 -0.0015 0.0308 0.0007 ( 39.29%) 0.6268* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0001 -0.0064 -0.0012 -0.0152 13. (1.98793) BD ( 1) C 4 - H 7 ( 60.44%) 0.7775* C 4 s( 23.86%)p 3.19( 76.03%)d 0.00( 0.11%) -0.0000 -0.4884 0.0084 0.0009 0.0000 0.0043 0.0233 -0.0007 0.0001 0.8515 0.0019 0.0016 0.0010 0.1864 0.0030 0.0006 0.0008 -0.0070 0.0037 -0.0035 0.0032 -0.0133 0.0004 0.0237 0.0033 0.0165 -0.0019 ( 39.56%) 0.6289* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0009 -0.0001 0.0036 -0.0158 -0.0032 14. (1.98508) BD ( 1) C 12 - H 13 ( 62.48%) 0.7904* C 12 s( 30.46%)p 2.28( 69.42%)d 0.00( 0.12%) 0.0002 -0.5518 -0.0109 0.0012 0.0000 -0.1746 -0.0194 -0.0024 -0.0002 0.2426 -0.0164 -0.0009 -0.0016 0.7772 0.0099 -0.0042 0.0020 0.0018 0.0030 0.0222 -0.0020 -0.0106 -0.0033 -0.0051 0.0009 -0.0220 -0.0066 ( 37.52%) 0.6126* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 0.0002 0.0047 -0.0046 -0.0191 15. (1.98692) BD ( 1) C 12 - H 14 ( 62.54%) 0.7908* C 12 s( 30.46%)p 2.28( 69.42%)d 0.00( 0.12%) 0.0002 -0.5518 -0.0105 0.0006 -0.0001 0.3733 -0.0029 -0.0048 0.0012 0.5651 -0.0066 -0.0031 -0.0003 -0.4845 -0.0251 0.0013 -0.0023 -0.0128 -0.0031 0.0111 0.0039 0.0245 0.0047 0.0092 -0.0011 -0.0114 0.0038 ( 37.46%) 0.6120* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0002 -0.0093 -0.0127 0.0124 16. (1.99917) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0009 -0.0000 -0.0000 0.0000 0.0007 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 17. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0007 -0.0000 0.0000 0.0000 0.0015 0.0000 -0.0000 -0.0000 -0.0004 0.0000 0.0000 0.0000 0.0007 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. (1.99926) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0002 -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 19. (1.99934) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0000 0.0004 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 20. (1.99922) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0001 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. (0.58433) LP*( 1) C 12 s( 4.91%)p19.29( 94.74%)d 0.07( 0.35%) 0.0000 0.2214 -0.0097 -0.0018 -0.0015 0.8963 0.0030 0.0027 -0.0071 -0.0567 -0.0135 0.0115 -0.0028 0.3747 -0.0017 0.0024 -0.0025 0.0250 0.0025 0.0401 -0.0064 0.0181 -0.0022 0.0243 0.0002 -0.0172 0.0058 22. (0.00403) RY*( 1) C 1 s( 0.03%)p99.99( 92.49%)d99.99( 7.48%) -0.0000 0.0056 0.0034 0.0158 -0.0017 0.0157 -0.4384 -0.0382 -0.0243 0.0029 -0.2759 -0.0596 0.0055 -0.0347 0.7949 0.1038 0.0832 -0.0037 -0.0822 -0.0535 -0.0100 0.0577 0.2042 0.0598 0.0616 -0.0353 0.1069 23. (0.00243) RY*( 2) C 1 s( 4.81%)p17.98( 86.54%)d 1.80( 8.65%) -0.0000 0.0033 0.1630 0.1443 -0.0266 -0.0108 -0.1987 0.0534 0.0229 -0.0392 -0.8061 0.1741 0.1061 -0.0123 -0.3583 -0.0060 0.0306 0.1592 0.0409 0.0366 0.0651 -0.0234 -0.0175 0.0812 0.0672 0.1904 -0.0752 24. (0.00071) RY*( 3) C 1 s( 48.86%)p 0.45( 21.78%)d 0.60( 29.35%) -0.0000 0.0185 0.0662 0.6956 0.0066 0.0220 -0.0900 -0.3768 -0.0344 -0.0108 0.2173 0.0007 0.1276 0.0092 -0.0004 -0.0301 -0.0382 0.3737 -0.2470 0.0761 0.0534 0.1012 -0.1476 0.1871 -0.1193 -0.0278 0.0468 25. (0.00041) RY*( 4) C 1 s( 6.51%)p 8.90( 57.90%)d 5.47( 35.59%) -0.0000 -0.0169 0.2410 -0.0812 0.0099 0.0187 0.6016 -0.1186 0.1107 -0.0001 -0.1789 -0.0112 0.0203 0.0093 0.2660 -0.2922 0.0409 0.3177 -0.1437 0.2024 0.1377 -0.1729 0.1634 -0.2697 0.0753 0.0676 0.1865 26. (0.00034) RY*( 5) C 1 s( 38.02%)p 0.64( 24.36%)d 0.99( 37.62%) -0.0000 0.0026 0.5958 -0.1551 -0.0334 -0.0072 0.0488 0.0585 0.1298 -0.0215 0.0530 0.1306 0.3632 -0.0049 -0.0264 0.1958 0.1722 -0.1206 -0.1776 -0.2193 -0.1821 -0.0289 0.0255 0.1426 -0.4268 -0.1702 0.1264 27. (0.00020) RY*( 6) C 1 s( 12.87%)p 4.73( 60.85%)d 2.04( 26.28%) 0.0000 -0.0052 -0.1824 0.3084 -0.0168 0.0006 0.2307 0.1662 -0.2462 -0.0030 0.0065 0.6149 -0.0472 -0.0026 0.1278 0.2337 -0.1249 -0.2644 -0.1707 -0.0657 -0.0030 -0.2458 0.1730 -0.0774 -0.1033 0.2288 -0.0025 28. (0.00016) RY*( 7) C 1 s( 4.18%)p16.42( 68.59%)d 6.52( 27.24%) 0.0000 -0.0049 -0.0910 0.1767 -0.0473 -0.0076 -0.0000 0.4978 -0.2587 0.0233 0.0161 -0.0707 0.5190 -0.0008 0.0659 -0.2907 0.0843 -0.0187 -0.0089 0.3348 -0.2918 0.0135 -0.0421 -0.0727 0.1121 -0.2158 -0.0913 29. (0.00007) RY*( 8) C 1 s( 5.07%)p 6.33( 32.07%)d12.40( 62.87%) 30. (0.00006) RY*( 9) C 1 s( 1.07%)p55.89( 60.05%)d36.19( 38.88%) 31. (0.00004) RY*(10) C 1 s( 1.59%)p24.75( 39.35%)d37.13( 59.06%) 32. (0.00002) RY*(11) C 1 s( 7.59%)p 3.76( 28.52%)d 8.42( 63.89%) 33. (0.00000) RY*(12) C 1 s( 2.81%)p31.60( 88.83%)d 2.97( 8.36%) 34. (0.00000) RY*(13) C 1 s( 8.83%)p 5.19( 45.82%)d 5.14( 45.35%) 35. (0.00000) RY*(14) C 1 s( 99.54%)p 0.00( 0.37%)d 0.00( 0.09%) 36. (0.00000) RY*(15) C 1 s( 1.58%)p26.68( 42.15%)d35.62( 56.27%) 37. (0.00000) RY*(16) C 1 s( 3.00%)p13.62( 40.88%)d18.69( 56.11%) 38. (0.00000) RY*(17) C 1 s( 2.26%)p12.78( 28.86%)d30.49( 68.88%) 39. (0.00000) RY*(18) C 1 s( 5.54%)p 3.06( 16.94%)d13.98( 77.51%) 40. (0.00001) RY*(19) C 1 s( 12.27%)p 2.88( 35.39%)d 4.27( 52.34%) 41. (0.00000) RY*(20) C 1 s( 27.45%)p 0.19( 5.20%)d 2.45( 67.35%) 42. (0.00001) RY*(21) C 1 s( 2.64%)p 7.19( 19.00%)d29.65( 78.36%) 43. (0.00001) RY*(22) C 1 s( 3.56%)p 1.35( 4.79%)d25.74( 91.65%) 44. (0.00294) RY*( 1) C 2 s( 1.79%)p50.93( 91.00%)d 4.04( 7.22%) 0.0000 -0.0255 0.1305 -0.0072 -0.0122 0.0065 -0.8499 -0.1427 0.0252 -0.0032 0.1087 -0.0118 -0.0124 0.0113 -0.3896 0.0448 -0.0229 -0.0465 -0.0294 -0.0637 0.0328 -0.0124 0.1131 0.1204 0.0150 -0.1637 -0.0975 45. (0.00250) RY*( 2) C 2 s( 72.37%)p 0.24( 17.52%)d 0.14( 10.11%) 0.0000 0.0030 0.8346 0.1649 -0.0018 -0.0035 0.1937 0.0776 -0.0105 -0.0185 0.3232 -0.0837 0.0187 0.0106 0.0620 0.1175 0.0398 -0.0230 0.0055 0.0086 0.0541 -0.0723 0.0713 0.2068 0.1971 -0.0743 -0.0101 46. (0.00143) RY*( 3) C 2 s( 1.36%)p57.81( 78.86%)d14.50( 19.78%) 0.0000 -0.0057 0.1166 0.0002 -0.0030 0.0014 0.3508 -0.0045 -0.0181 0.0103 -0.3660 0.1595 -0.0725 0.0220 -0.6914 0.1251 -0.0790 0.1452 0.1226 -0.0761 0.0837 0.0149 -0.0326 -0.1320 0.0209 -0.3036 -0.1937 47. (0.00071) RY*( 4) C 2 s( 64.13%)p 0.45( 29.03%)d 0.11( 6.84%) -0.0000 -0.0023 -0.2031 0.7745 -0.0138 -0.0011 0.0755 0.0160 -0.0474 0.0108 0.3504 0.1017 -0.1290 -0.0144 -0.2541 -0.1897 0.1774 0.0464 -0.0289 -0.1008 -0.0995 0.0616 -0.0734 0.0311 -0.1486 0.0618 0.0965 48. (0.00066) RY*( 5) C 2 s( 13.69%)p 3.77( 51.58%)d 2.54( 34.73%) -0.0000 0.0077 0.2297 0.2899 0.0013 -0.0323 -0.1034 -0.4824 0.1596 0.0039 -0.3664 0.0386 -0.0720 -0.0069 0.2714 -0.1697 0.0492 0.0610 -0.0323 -0.3248 0.2755 -0.0399 -0.0478 -0.3660 0.0891 0.1153 -0.0455 49. (0.00060) RY*( 6) C 2 s( 11.74%)p 4.76( 55.85%)d 2.76( 32.41%) 0.0000 -0.0008 0.1765 0.2936 0.0003 0.0217 -0.2414 0.5150 0.0446 0.0050 -0.4215 0.0989 -0.0643 0.0033 0.1988 -0.0377 -0.0062 -0.0315 0.1006 0.3894 0.1184 0.1240 -0.2384 0.0202 -0.2443 -0.1080 -0.0582 50. (0.00020) RY*( 7) C 2 s( 3.86%)p10.78( 41.61%)d14.14( 54.54%) 0.0000 -0.0071 -0.0776 0.1803 0.0005 -0.0064 -0.0129 -0.2331 0.0538 -0.0122 -0.1729 -0.1303 0.1558 0.0003 0.1538 0.5126 0.0297 0.4858 0.1446 -0.0662 -0.1580 -0.1196 -0.0240 0.4235 -0.2377 0.0270 -0.0871 51. (0.00017) RY*( 8) C 2 s( 0.11%)p99.99( 47.43%)d99.99( 52.47%) 0.0000 -0.0003 0.0061 0.0221 0.0231 0.0008 0.0737 -0.0486 -0.0318 -0.0113 -0.1927 -0.4369 0.2530 0.0077 -0.0646 -0.3862 -0.1412 -0.2816 0.3036 -0.2969 0.0618 0.1576 -0.0782 0.3840 -0.1251 -0.1553 0.2074 52. (0.00013) RY*( 9) C 2 s( 0.40%)p64.01( 25.81%)d99.99( 73.78%) 0.0000 -0.0029 0.0115 0.0621 0.0059 0.0033 0.0452 -0.0375 0.0903 -0.0040 -0.0927 -0.0433 -0.2767 0.0037 0.0842 0.3564 -0.1592 -0.4839 -0.4270 -0.2498 -0.3052 -0.0727 -0.2301 0.0016 -0.1652 -0.2691 0.0881 53. (0.00006) RY*(10) C 2 s( 8.37%)p 8.13( 68.01%)d 2.82( 23.62%) 54. (0.00006) RY*(11) C 2 s( 2.04%)p21.76( 44.47%)d26.17( 53.49%) 55. (0.00003) RY*(12) C 2 s( 0.44%)p80.92( 35.71%)d99.99( 63.85%) 56. (0.00000) RY*(13) C 2 s( 5.12%)p11.71( 59.97%)d 6.82( 34.91%) 57. (0.00000) RY*(14) C 2 s( 0.49%)p69.37( 33.82%)d99.99( 65.69%) 58. (0.00000) RY*(15) C 2 s( 98.69%)p 0.01( 0.82%)d 0.01( 0.50%) 59. (0.00001) RY*(16) C 2 s( 3.09%)p 9.02( 27.85%)d22.38( 69.06%) 60. (0.00000) RY*(17) C 2 s( 0.13%)p82.11( 10.45%)d99.99( 89.42%) 61. (0.00000) RY*(18) C 2 s( 0.29%)p99.99( 52.75%)d99.99( 46.97%) 62. (0.00000) RY*(19) C 2 s( 3.74%)p24.33( 91.08%)d 1.38( 5.17%) 63. (0.00000) RY*(20) C 2 s( 3.85%)p 3.09( 11.89%)d21.87( 84.26%) 64. (0.00000) RY*(21) C 2 s( 3.79%)p 3.76( 14.24%)d21.62( 81.97%) 65. (0.00000) RY*(22) C 2 s( 0.55%)p19.67( 10.76%)d99.99( 88.69%) 66. (0.00355) RY*( 1) C 3 s( 4.08%)p21.36( 87.08%)d 2.17( 8.85%) 0.0000 0.0006 0.1970 0.0444 0.0023 0.0022 0.4536 0.0741 -0.0101 -0.0059 0.4283 -0.0589 0.0167 -0.0339 0.6676 -0.1572 0.0256 -0.0676 0.0791 -0.1151 0.0584 -0.0350 0.0735 -0.0895 0.0382 -0.0913 -0.1912 67. (0.00235) RY*( 2) C 3 s( 10.09%)p 7.46( 75.29%)d 1.45( 14.62%) 0.0000 -0.0002 0.3104 0.0672 0.0029 0.0076 0.5581 0.1223 -0.0585 0.0332 -0.6197 0.1578 -0.0288 -0.0156 -0.1001 -0.0431 -0.0010 0.0078 -0.0521 -0.0226 -0.0235 -0.1453 0.2079 0.1980 0.1957 0.0170 -0.0150 68. (0.00084) RY*( 3) C 3 s( 18.43%)p 3.12( 57.55%)d 1.30( 24.03%) 0.0000 -0.0150 0.4180 -0.0963 0.0013 -0.0109 -0.6037 0.1318 0.2374 0.0156 -0.0817 0.2067 -0.0768 -0.0128 0.2188 -0.1796 0.0365 0.0623 0.1717 -0.1877 -0.1295 -0.1929 0.2244 0.1462 0.1894 -0.0661 -0.0757 69. (0.00059) RY*( 4) C 3 s( 22.54%)p 3.27( 73.61%)d 0.17( 3.85%) -0.0000 -0.0066 -0.2378 0.4108 0.0041 -0.0207 -0.1581 -0.3777 0.1343 -0.0106 -0.4363 -0.0536 0.1687 0.0126 0.5183 0.1417 -0.1983 -0.1385 -0.0663 0.0044 -0.0307 0.0548 -0.0180 0.0415 -0.0390 -0.0754 0.0417 70. (0.00055) RY*( 5) C 3 s( 29.76%)p 1.71( 50.76%)d 0.65( 19.48%) 0.0000 0.0012 -0.1355 0.5279 -0.0245 0.0232 -0.0888 0.6383 -0.1089 -0.0035 0.0392 -0.1408 0.1812 -0.0016 -0.0391 0.0255 -0.1534 0.3284 -0.0696 -0.2616 0.0144 0.0247 -0.0618 0.0448 0.0818 -0.0066 -0.0177 71. (0.00031) RY*( 6) C 3 s( 32.91%)p 1.34( 44.13%)d 0.70( 22.95%) 0.0000 -0.0015 0.2199 0.5293 0.0251 0.0000 0.0076 -0.3054 -0.1586 0.0125 0.3007 0.3594 0.0732 -0.0139 -0.2558 -0.1737 -0.0438 -0.0997 0.1881 0.0748 0.1303 -0.0628 -0.0585 0.3284 -0.1280 -0.1599 0.0670 72. (0.00026) RY*( 7) C 3 s( 0.92%)p15.16( 13.96%)d92.40( 85.11%) -0.0000 0.0003 0.0951 -0.0064 -0.0115 -0.0018 -0.0203 0.0609 0.1020 0.0042 -0.0403 0.0096 -0.0367 0.0127 0.0776 0.2587 -0.2211 0.0918 0.4605 0.2650 0.5058 0.0029 -0.1596 0.0510 0.1346 0.4880 -0.1425 73. (0.00013) RY*( 8) C 3 s( 30.28%)p 1.57( 47.68%)d 0.73( 22.04%) 0.0000 0.0060 0.4777 0.2712 0.0323 0.0097 0.0739 -0.2656 0.3435 0.0094 0.1381 -0.3358 -0.0671 -0.0126 -0.1927 0.3291 -0.0253 0.1302 -0.1239 -0.1646 -0.1961 -0.0766 0.0034 -0.2836 0.0133 0.1705 0.0834 74. (0.00008) RY*( 9) C 3 s( 1.44%)p48.01( 69.26%)d20.31( 29.30%) 75. (0.00005) RY*(10) C 3 s( 6.10%)p 4.04( 24.68%)d11.34( 69.22%) 76. (0.00001) RY*(11) C 3 s( 3.73%)p 4.80( 17.91%)d21.00( 78.36%) 77. (0.00000) RY*(12) C 3 s( 3.13%)p26.69( 83.47%)d 4.29( 13.40%) 78. (0.00000) RY*(13) C 3 s( 6.14%)p13.71( 84.11%)d 1.59( 9.76%) 79. (0.00000) RY*(14) C 3 s( 0.77%)p26.95( 20.86%)d99.99( 78.36%) 80. (0.00001) RY*(15) C 3 s( 0.93%)p23.00( 21.28%)d84.10( 77.80%) 81. (0.00000) RY*(16) C 3 s( 99.44%)p 0.00( 0.33%)d 0.00( 0.23%) 82. (0.00000) RY*(17) C 3 s( 7.51%)p 0.23( 1.72%)d12.09( 90.78%) 83. (0.00000) RY*(18) C 3 s( 7.63%)p 1.14( 8.71%)d10.96( 83.66%) 84. (0.00000) RY*(19) C 3 s( 5.64%)p14.98( 84.54%)d 1.74( 9.82%) 85. (0.00001) RY*(20) C 3 s( 3.17%)p 2.24( 7.11%)d28.30( 89.72%) 86. (0.00001) RY*(21) C 3 s( 4.44%)p 4.60( 20.41%)d16.93( 75.15%) 87. (0.00000) RY*(22) C 3 s( 0.81%)p 7.52( 6.13%)d99.99( 93.06%) 88. (0.00248) RY*( 1) C 4 s( 5.84%)p15.43( 90.04%)d 0.71( 4.12%) 0.0000 0.0108 0.2133 0.1129 0.0010 -0.0046 0.6843 0.0498 -0.0124 -0.0206 0.3939 -0.0919 0.0053 0.0186 -0.5103 0.0685 -0.0017 0.0408 0.0613 -0.0675 -0.0797 -0.0342 0.0535 0.1132 0.0654 -0.0563 -0.0242 89. (0.00131) RY*( 2) C 4 s( 0.03%)p99.99( 84.55%)d99.99( 15.42%) 0.0000 -0.0004 0.0090 0.0137 0.0001 0.0039 -0.1088 0.0399 -0.0121 0.0122 -0.6310 0.1371 -0.0558 0.0147 -0.6228 0.1445 -0.0527 0.0190 -0.1882 -0.0259 -0.2150 0.0182 0.0421 -0.1108 -0.1132 -0.2055 -0.0457 90. (0.00051) RY*( 3) C 4 s( 44.04%)p 1.20( 52.69%)d 0.07( 3.27%) -0.0000 -0.0001 -0.3005 0.5916 -0.0126 -0.0189 -0.3018 -0.3575 0.2682 0.0118 0.3070 0.0497 -0.2232 -0.0078 -0.2375 0.0721 0.1655 -0.1032 -0.0024 0.0662 0.0293 -0.0215 -0.0291 0.0207 -0.1074 -0.0365 0.0472 91. (0.00028) RY*( 4) C 4 s( 22.20%)p 3.08( 68.40%)d 0.42( 9.40%) 0.0000 0.0090 0.1759 0.4358 0.0326 0.0199 0.3477 -0.4058 -0.2038 -0.0084 -0.3836 -0.1469 0.0891 0.0038 0.3445 0.2466 -0.0179 0.0592 -0.0876 -0.0557 0.1139 0.0456 -0.1093 0.1201 -0.1629 -0.0638 0.0876 92. (0.00013) RY*( 5) C 4 s( 8.20%)p 7.13( 58.45%)d 4.07( 33.35%) 0.0000 0.0029 0.0739 0.2753 -0.0273 0.0267 0.3044 0.2152 0.2247 -0.0109 -0.2335 0.3271 -0.1287 0.0049 0.1856 -0.4109 0.1131 -0.3412 0.0588 0.3995 -0.1170 -0.1517 0.0898 -0.0550 0.0654 -0.0282 -0.0345 93. (0.00009) RY*( 6) C 4 s( 0.10%)p99.99( 50.18%)d99.99( 49.72%) 94. (0.00001) RY*( 7) C 4 s( 15.23%)p 5.51( 83.91%)d 0.06( 0.86%) 95. (0.00000) RY*( 8) C 4 s( 82.35%)p 0.21( 17.17%)d 0.01( 0.47%) 96. (0.00000) RY*( 9) C 4 s( 2.95%)p32.77( 96.76%)d 0.10( 0.28%) 97. (0.00000) RY*(10) C 4 s( 8.03%)p11.41( 91.61%)d 0.04( 0.35%) 98. (0.00000) RY*(11) C 4 s( 99.74%)p 0.00( 0.20%)d 0.00( 0.05%) 99. (0.00000) RY*(12) C 4 s( 2.76%)p35.01( 96.64%)d 0.22( 0.60%) 100. (0.00000) RY*(13) C 4 s( 1.22%)p29.75( 36.30%)d51.21( 62.48%) 101. (0.00000) RY*(14) C 4 s( 0.38%)p27.15( 10.40%)d99.99( 89.22%) 102. (0.00001) RY*(15) C 4 s( 3.08%)p10.51( 32.33%)d21.00( 64.60%) 103. (0.00000) RY*(16) C 4 s( 0.09%)p99.99( 10.93%)d99.99( 88.98%) 104. (0.00000) RY*(17) C 4 s( 0.10%)p19.89( 2.08%)d99.99( 97.81%) 105. (0.00000) RY*(18) C 4 s( 0.17%)p11.46( 1.96%)d99.99( 97.87%) 106. (0.00001) RY*(19) C 4 s( 0.53%)p10.97( 5.77%)d99.99( 93.71%) 107. (0.00001) RY*(20) C 4 s( 1.86%)p 2.32( 4.32%)d50.41( 93.82%) 108. (0.00000) RY*(21) C 4 s( 0.64%)p 6.40( 4.07%)d99.99( 95.30%) 109. (0.00000) RY*(22) C 4 s( 0.44%)p 3.84( 1.68%)d99.99( 97.89%) 110. (0.00042) RY*( 1) H 5 s( 89.01%)p 0.12( 10.99%) -0.0043 0.9434 0.0129 -0.3248 0.0638 0.0179 111. (0.00012) RY*( 2) H 5 s( 37.63%)p 1.66( 62.37%) 0.0026 -0.1019 0.6049 -0.1191 0.7807 -0.0071 112. (0.00013) RY*( 3) H 5 s( 11.88%)p 7.42( 88.12%) 0.0013 -0.0452 0.3417 -0.2265 -0.3130 -0.8555 113. (0.00005) RY*( 4) H 5 s( 52.54%)p 0.90( 47.46%) 114. (0.00001) RY*( 5) H 5 s( 8.97%)p10.15( 91.03%) 115. (0.00065) RY*( 1) H 6 s( 96.04%)p 0.04( 3.96%) -0.0038 0.9800 0.0067 -0.1231 0.0447 -0.1499 116. (0.00014) RY*( 2) H 6 s( 41.04%)p 1.44( 58.96%) -0.0001 -0.0676 0.6370 -0.5353 0.5200 0.1807 117. (0.00011) RY*( 3) H 6 s( 2.27%)p43.06( 97.73%) 0.0012 0.0178 0.1496 0.7060 0.6385 -0.2669 118. (0.00005) RY*( 4) H 6 s( 57.09%)p 0.75( 42.91%) 119. (0.00003) RY*( 5) H 6 s( 3.59%)p26.85( 96.41%) 120. (0.00070) RY*( 1) H 7 s( 96.45%)p 0.04( 3.55%) -0.0037 0.9821 0.0063 -0.1041 0.1569 -0.0079 121. (0.00015) RY*( 2) H 7 s( 42.21%)p 1.37( 57.79%) 0.0000 -0.0625 0.6467 -0.5289 -0.0135 -0.5459 122. (0.00012) RY*( 3) H 7 s( 0.29%)p99.99( 99.71%) 0.0008 0.0324 0.0434 0.7169 0.2385 -0.6528 123. (0.00006) RY*( 4) H 7 s( 57.64%)p 0.74( 42.36%) 124. (0.00003) RY*( 5) H 7 s( 3.44%)p28.10( 96.56%) 125. (0.00098) RY*( 1) H 8 s( 95.94%)p 0.04( 4.06%) -0.0038 0.9795 0.0083 0.1196 -0.1121 0.1171 126. (0.00015) RY*( 2) H 8 s( 50.50%)p 0.98( 49.50%) 0.0006 -0.0967 0.7040 0.1103 -0.6946 -0.0181 127. (0.00013) RY*( 3) H 8 s( 1.74%)p56.52( 98.26%) -0.0043 0.0657 0.1142 -0.9287 -0.0497 0.3429 128. (0.00005) RY*( 4) H 8 s( 35.42%)p 1.82( 64.58%) 129. (0.00003) RY*( 5) H 8 s( 16.42%)p 5.09( 83.58%) 130. (0.00090) RY*( 1) H 9 s( 95.47%)p 0.05( 4.53%) -0.0039 0.9770 0.0086 0.1178 -0.1567 0.0831 131. (0.00015) RY*( 2) H 9 s( 55.90%)p 0.79( 44.10%) 0.0004 -0.0888 0.7424 0.1533 -0.0568 0.6436 132. (0.00012) RY*( 3) H 9 s( 1.70%)p57.69( 98.30%) -0.0041 0.0837 0.1001 -0.9742 -0.1437 0.1155 133. (0.00005) RY*( 4) H 9 s( 34.86%)p 1.87( 65.14%) 134. (0.00003) RY*( 5) H 9 s( 12.10%)p 7.27( 87.90%) 135. (0.00066) RY*( 1) H 10 s( 97.62%)p 0.02( 2.38%) -0.0043 0.9880 0.0016 0.0611 0.0778 -0.1183 136. (0.00019) RY*( 2) H 10 s( 22.15%)p 3.51( 77.85%) -0.0022 -0.0261 0.4699 -0.5984 0.6408 -0.0988 137. (0.00010) RY*( 3) H 10 s( 15.37%)p 5.51( 84.63%) 0.0033 -0.0768 0.3844 0.7902 0.4648 0.0771 138. (0.00009) RY*( 4) H 10 s( 62.18%)p 0.61( 37.82%) 139. (0.00005) RY*( 5) H 10 s( 2.72%)p35.75( 97.28%) 140. (0.00107) RY*( 1) H 11 s( 96.99%)p 0.03( 3.01%) -0.0046 0.9848 0.0042 0.0007 0.0709 -0.1584 141. (0.00022) RY*( 2) H 11 s( 10.24%)p 8.77( 89.76%) -0.0032 -0.0432 0.3170 -0.9038 -0.0389 -0.2817 142. (0.00012) RY*( 3) H 11 s( 37.79%)p 1.65( 62.21%) 0.0036 -0.1015 0.6063 0.4263 -0.0967 -0.6565 143. (0.00007) RY*( 4) H 11 s( 53.43%)p 0.87( 46.57%) 144. (0.00005) RY*( 5) H 11 s( 1.61%)p61.24( 98.39%) 145. (0.00269) RY*( 1) C 12 s( 1.67%)p53.41( 89.32%)d 5.39( 9.01%) 0.0000 0.0013 0.0918 0.0910 -0.0000 -0.0033 0.4159 -0.0240 0.0504 0.0014 0.3118 -0.0393 0.0245 0.0331 -0.7615 -0.1854 -0.0483 -0.0939 -0.0880 -0.0495 0.0654 0.0096 0.2123 0.0085 0.0278 0.0751 0.1232 146. (0.00156) RY*( 2) C 12 s( 17.17%)p 3.93( 67.40%)d 0.90( 15.43%) -0.0000 0.0049 0.3564 0.2104 -0.0203 0.0292 0.1446 -0.0800 -0.0148 0.0350 0.6284 -0.1246 -0.1942 0.0155 0.4387 -0.0340 -0.0489 -0.3040 0.0557 -0.1437 0.0741 -0.1541 -0.0479 -0.0445 0.0247 -0.0130 -0.0621 147. (0.00071) RY*( 3) C 12 s( 4.06%)p11.14( 45.21%)d12.50( 50.74%) 0.0000 0.0073 0.1815 -0.0852 0.0176 0.0156 0.3224 -0.0785 -0.0076 -0.0010 -0.5420 0.1392 0.0877 0.0037 0.0562 -0.1121 0.0713 -0.6485 0.0186 -0.0097 0.0498 -0.2175 0.0366 -0.1152 0.0728 -0.0096 -0.1285 148. (0.00034) RY*( 4) C 12 s( 42.60%)p 0.70( 29.96%)d 0.64( 27.43%) 0.0000 0.0146 -0.3434 0.5548 -0.0073 0.0020 -0.4074 0.0277 -0.2161 -0.0090 0.0061 0.0334 -0.1130 -0.0086 -0.0816 -0.2518 -0.0453 -0.2602 0.0435 0.1940 -0.0529 -0.0657 0.1745 -0.2068 0.2928 0.0313 0.0067 149. (0.00025) RY*( 5) C 12 s( 31.76%)p 1.27( 40.27%)d 0.88( 27.97%) 0.0000 0.0097 0.1931 0.5261 0.0587 0.0022 -0.1200 -0.4423 0.0747 0.0028 -0.2176 -0.1879 0.2817 0.0050 -0.1249 0.0931 -0.0283 0.1067 0.0147 -0.2297 0.2915 0.0175 -0.2837 0.1569 -0.0668 -0.1392 -0.0324 150. (0.00015) RY*( 6) C 12 s( 9.85%)p 3.77( 37.12%)d 5.38( 53.03%) -0.0000 0.0237 0.2237 -0.2178 0.0211 0.0052 -0.4954 0.0700 0.0614 0.0185 0.0844 0.0536 0.0933 0.0046 -0.1630 0.2627 0.0497 -0.1751 -0.1633 -0.1901 0.0168 -0.3288 0.3392 0.2196 0.1529 -0.3571 0.1195 151. (0.00011) RY*( 7) C 12 s( 7.67%)p 4.61( 35.31%)d 7.44( 57.03%) 0.0000 -0.0180 -0.0123 0.2756 -0.0144 0.0038 0.3280 0.0873 0.1152 -0.0252 -0.2050 -0.2158 -0.1774 -0.0074 0.1507 0.2818 -0.0404 0.1819 -0.2396 -0.1163 -0.1951 0.0714 0.3153 -0.3470 0.0932 -0.3880 0.2098 152. (0.00006) RY*( 8) C 12 s( 3.39%)p19.71( 66.86%)d 8.77( 29.75%) 153. (0.00003) RY*( 9) C 12 s( 11.73%)p 2.91( 34.19%)d 4.61( 54.08%) 154. (0.00003) RY*(10) C 12 s( 2.60%)p13.37( 34.73%)d24.13( 62.67%) 155. (0.00000) RY*(11) C 12 s( 98.92%)p 0.01( 0.71%)d 0.00( 0.36%) 156. (0.00000) RY*(12) C 12 s( 1.27%)p77.53( 98.35%)d 0.30( 0.38%) 157. (0.00000) RY*(13) C 12 s( 18.94%)p 2.94( 55.72%)d 1.34( 25.33%) 158. (0.00000) RY*(14) C 12 s( 1.57%)p 5.05( 7.90%)d57.78( 90.53%) 159. (0.00000) RY*(15) C 12 s( 3.29%)p 6.98( 22.94%)d22.43( 73.77%) 160. (0.00000) RY*(16) C 12 s( 0.41%)p39.62( 16.12%)d99.99( 83.47%) 161. (0.00000) RY*(17) C 12 s( 9.72%)p 0.95( 9.24%)d 8.34( 81.04%) 162. (0.00000) RY*(18) C 12 s( 18.82%)p 0.85( 15.99%)d 3.46( 65.19%) 163. (0.00000) RY*(19) C 12 s( 5.65%)p13.23( 74.77%)d 3.46( 19.58%) 164. (0.00000) RY*(20) C 12 s( 3.34%)p 7.64( 25.54%)d21.28( 71.12%) 165. (0.00000) RY*(21) C 12 s( 5.16%)p17.10( 88.17%)d 1.29( 6.67%) 166. (0.00000) RY*(22) C 12 s( 0.50%)p 9.83( 4.88%)d99.99( 94.62%) 167. (0.00071) RY*( 1) H 13 s( 97.69%)p 0.02( 2.31%) -0.0029 0.9884 0.0030 0.0542 0.1232 0.0707 168. (0.00015) RY*( 2) H 13 s( 76.63%)p 0.30( 23.37%) 0.0062 -0.0270 0.8750 0.2577 0.2621 -0.3140 169. (0.00011) RY*( 3) H 13 s( 3.61%)p26.71( 96.39%) -0.0006 0.0382 0.1861 0.5426 -0.7445 0.3393 170. (0.00006) RY*( 4) H 13 s( 18.95%)p 4.28( 81.05%) 171. (0.00004) RY*( 5) H 13 s( 3.16%)p30.66( 96.84%) 172. (0.00047) RY*( 1) H 14 s( 92.38%)p 0.08( 7.62%) -0.0036 0.9611 0.0056 0.0581 0.2564 0.0840 173. (0.00015) RY*( 2) H 14 s( 76.68%)p 0.30( 23.32%) 0.0060 -0.0190 0.8755 0.1397 -0.1250 0.4450 174. (0.00010) RY*( 3) H 14 s( 1.63%)p60.28( 98.37%) -0.0045 0.1133 -0.0588 0.8016 -0.5150 -0.2757 175. (0.00006) RY*( 4) H 14 s( 22.67%)p 3.41( 77.33%) 176. (0.00002) RY*( 5) H 14 s( 6.67%)p13.98( 93.33%) 177. (0.00066) RY*( 1) H 15 s( 97.57%)p 0.02( 2.43%) -0.0033 0.9878 -0.0010 0.0257 -0.1530 0.0158 178. (0.00013) RY*( 2) H 15 s( 2.55%)p38.19( 97.45%) 0.0016 0.0124 0.1592 -0.8298 -0.1141 -0.5224 179. (0.00011) RY*( 3) H 15 s( 75.14%)p 0.33( 24.86%) 0.0062 -0.0058 0.8668 0.3749 -0.0144 -0.3283 180. (0.00007) RY*( 4) H 15 s( 18.18%)p 4.50( 81.82%) 181. (0.00004) RY*( 5) H 15 s( 6.60%)p14.16( 93.40%) 182. (0.00051) RY*( 1) H 16 s( 93.14%)p 0.07( 6.86%) -0.0041 0.9651 -0.0035 -0.0052 -0.1930 -0.1770 183. (0.00014) RY*( 2) H 16 s( 34.26%)p 1.92( 65.74%) 0.0008 0.0599 0.5823 0.6611 -0.1398 0.4481 184. (0.00011) RY*( 3) H 16 s( 43.06%)p 1.32( 56.94%) 0.0051 -0.0566 0.6537 -0.6775 -0.3278 0.0554 185. (0.00006) RY*( 4) H 16 s( 23.08%)p 3.33( 76.92%) 186. (0.00003) RY*( 5) H 16 s( 6.51%)p14.37( 93.49%) 187. (0.02668) BD*( 1) C 1 - C 2 ( 52.36%) 0.7236* C 1 s( 15.42%)p 5.46( 84.22%)d 0.02( 0.36%) 0.0011 0.3926 -0.0048 -0.0052 -0.0013 0.8402 0.0028 0.0043 -0.0045 -0.2233 -0.0180 -0.0070 0.0026 0.2930 -0.0107 -0.0046 0.0009 -0.0504 0.0063 0.0035 0.0011 -0.0082 -0.0016 -0.0061 0.0080 -0.0278 0.0049 ( 47.64%) -0.6902* C 2 s( 18.49%)p 4.40( 81.34%)d 0.01( 0.17%) 0.0017 0.4299 0.0052 -0.0086 -0.0011 -0.7377 -0.0113 0.0104 0.0059 0.4933 -0.0015 0.0005 0.0007 -0.1588 -0.0146 0.0053 0.0004 -0.0128 -0.0017 0.0209 -0.0046 -0.0035 0.0018 0.0306 -0.0070 -0.0087 0.0010 188. (0.00591) BD*( 1) C 1 - C 12 ( 50.06%) 0.7076* C 1 s( 31.56%)p 2.16( 68.21%)d 0.01( 0.23%) 0.0003 0.5611 -0.0279 0.0024 0.0000 -0.3347 0.0334 0.0022 -0.0025 -0.6843 0.0126 -0.0120 -0.0005 -0.3166 0.0139 -0.0016 -0.0020 -0.0023 0.0095 0.0057 0.0005 0.0199 0.0036 -0.0333 -0.0022 -0.0249 0.0033 ( 49.94%) -0.7067* C 12 s( 34.08%)p 1.93( 65.71%)d 0.01( 0.22%) 0.0001 0.5832 -0.0240 0.0022 0.0003 -0.1523 0.0190 0.0063 -0.0023 0.7842 -0.0185 0.0111 0.0017 0.1343 0.0021 0.0058 -0.0006 0.0170 -0.0057 0.0091 -0.0039 0.0251 -0.0016 -0.0283 -0.0051 -0.0173 -0.0005 189. (0.01264) BD*( 1) C 1 - H 15 ( 36.99%) 0.6082* C 1 s( 26.34%)p 2.79( 73.54%)d 0.00( 0.11%) 0.0003 -0.5131 -0.0120 0.0004 -0.0001 -0.1269 -0.0188 -0.0027 0.0016 -0.6231 0.0082 0.0028 -0.0001 0.5746 0.0229 -0.0038 0.0020 -0.0150 -0.0013 0.0165 -0.0011 0.0196 0.0084 -0.0005 0.0051 -0.0125 -0.0003 ( 63.01%) -0.7938* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0002 0.0050 0.0135 -0.0141 190. (0.01173) BD*( 1) C 1 - H 16 ( 37.03%) 0.6085* C 1 s( 26.60%)p 2.76( 73.29%)d 0.00( 0.11%) 0.0003 -0.5156 -0.0132 -0.0017 -0.0005 0.4028 0.0034 -0.0038 0.0000 -0.2970 0.0184 0.0018 0.0005 -0.6939 -0.0227 0.0038 -0.0020 -0.0017 0.0034 0.0161 0.0052 -0.0045 -0.0064 -0.0032 -0.0015 -0.0274 -0.0019 ( 62.97%) -0.7935* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 -0.0001 -0.0087 0.0050 0.0165 191. (0.01502) BD*( 1) C 2 - C 3 ( 46.22%) 0.6798* C 2 s( 30.82%)p 2.24( 69.09%)d 0.00( 0.09%) 0.0001 -0.5549 -0.0160 0.0059 -0.0008 -0.6355 0.0086 0.0097 0.0022 -0.3319 0.0037 0.0036 -0.0016 0.4201 0.0074 -0.0041 0.0010 -0.0093 -0.0019 0.0232 -0.0006 0.0153 -0.0027 -0.0049 0.0003 0.0027 -0.0021 ( 53.78%) -0.7334* C 3 s( 26.00%)p 2.84( 73.88%)d 0.00( 0.12%) -0.0003 -0.5095 -0.0202 -0.0036 0.0003 0.6619 -0.0193 -0.0109 -0.0052 0.3346 -0.0051 -0.0046 0.0007 -0.4337 0.0067 0.0062 -0.0002 -0.0158 -0.0025 0.0228 0.0004 0.0162 -0.0040 -0.0125 -0.0001 0.0043 -0.0004 192. (0.01867) BD*( 1) C 2 - H 10 ( 36.76%) 0.6063* C 2 s( 19.63%)p 4.09( 80.25%)d 0.01( 0.12%) 0.0005 -0.4428 0.0099 -0.0106 -0.0006 -0.1390 0.0089 0.0024 0.0005 -0.1059 -0.0068 0.0001 -0.0016 -0.8785 -0.0037 -0.0106 -0.0033 0.0051 -0.0015 0.0087 -0.0014 -0.0059 0.0001 0.0035 0.0012 -0.0315 -0.0051 ( 63.24%) -0.7952* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 0.0002 0.0014 0.0008 0.0201 193. (0.02881) BD*( 1) C 2 - H 11 ( 37.09%) 0.6090* C 2 s( 31.02%)p 2.22( 68.84%)d 0.00( 0.14%) 0.0004 0.5569 -0.0100 0.0022 -0.0007 -0.1737 -0.0116 0.0049 0.0035 -0.7957 0.0020 -0.0047 -0.0008 -0.1568 -0.0181 0.0009 -0.0002 0.0105 -0.0037 0.0110 -0.0025 0.0146 -0.0027 -0.0200 -0.0067 -0.0210 0.0005 ( 62.91%) -0.7931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0029 -0.0002 -0.0043 0.0224 -0.0012 194. (0.00586) BD*( 1) C 3 - C 4 ( 47.23%) 0.6873* C 3 s( 28.96%)p 2.45( 70.96%)d 0.00( 0.09%) 0.0000 -0.5377 -0.0215 0.0028 -0.0000 -0.7318 0.0136 0.0073 0.0023 0.3612 0.0117 -0.0053 -0.0006 -0.2071 -0.0133 0.0035 0.0004 0.0194 -0.0001 -0.0107 -0.0012 0.0143 -0.0066 -0.0074 -0.0018 0.0075 0.0010 ( 52.77%) -0.7264* C 4 s( 28.54%)p 2.50( 71.36%)d 0.00( 0.11%) -0.0004 -0.5337 -0.0237 0.0003 0.0001 0.7383 -0.0099 -0.0164 -0.0034 -0.3539 0.0163 0.0054 -0.0005 0.2058 -0.0127 -0.0020 0.0011 0.0195 -0.0006 -0.0095 -0.0007 0.0064 -0.0008 -0.0188 0.0020 0.0146 -0.0014 195. (0.01426) BD*( 1) C 3 - H 8 ( 39.09%) 0.6252* C 3 s( 22.33%)p 3.47( 77.55%)d 0.01( 0.12%) -0.0001 0.4721 -0.0191 -0.0011 0.0000 -0.1522 -0.0194 -0.0014 0.0001 -0.1003 -0.0154 -0.0016 -0.0011 -0.8611 -0.0058 -0.0065 -0.0024 0.0078 -0.0047 0.0172 -0.0024 0.0127 -0.0030 0.0045 -0.0040 0.0248 0.0056 ( 60.91%) -0.7804* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0016 0.0000 0.0018 0.0005 0.0173 196. (0.01469) BD*( 1) C 3 - H 9 ( 38.79%) 0.6228* C 3 s( 22.83%)p 3.37( 77.05%)d 0.01( 0.12%) 0.0001 -0.4775 0.0170 -0.0011 -0.0002 -0.0317 0.0099 -0.0009 -0.0012 -0.8630 -0.0097 -0.0079 -0.0029 -0.1556 -0.0155 -0.0023 -0.0014 0.0044 -0.0031 0.0041 -0.0034 -0.0161 0.0030 0.0258 0.0035 0.0125 0.0012 ( 61.21%) -0.7824* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0016 -0.0001 0.0017 0.0173 0.0016 197. (0.00417) BD*( 1) C 4 - H 5 ( 38.34%) 0.6192* C 4 s( 23.62%)p 3.23( 76.28%)d 0.00( 0.10%) 0.0002 -0.4860 0.0028 -0.0019 -0.0001 -0.6528 0.0021 -0.0065 -0.0001 -0.3725 -0.0136 -0.0019 -0.0003 0.4444 0.0125 0.0031 0.0003 -0.0160 -0.0025 0.0190 0.0021 0.0170 -0.0030 -0.0059 -0.0013 0.0016 0.0003 ( 61.66%) -0.7852* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0002 -0.0002 0.0135 0.0055 -0.0072 198. (0.00657) BD*( 1) C 4 - H 6 ( 39.29%) 0.6268* C 4 s( 24.01%)p 3.16( 75.88%)d 0.00( 0.11%) -0.0000 -0.4899 0.0085 0.0005 -0.0000 -0.1610 0.0203 -0.0009 -0.0005 -0.0940 -0.0071 -0.0001 -0.0009 -0.8506 -0.0064 -0.0029 -0.0009 0.0027 -0.0039 -0.0034 -0.0042 -0.0089 0.0016 -0.0023 0.0015 -0.0308 -0.0007 ( 60.71%) -0.7792* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0001 0.0064 0.0012 0.0152 199. (0.00672) BD*( 1) C 4 - H 7 ( 39.56%) 0.6289* C 4 s( 23.86%)p 3.19( 76.03%)d 0.00( 0.11%) 0.0000 0.4884 -0.0084 -0.0009 -0.0000 -0.0043 -0.0233 0.0007 -0.0001 -0.8515 -0.0019 -0.0016 -0.0010 -0.1864 -0.0030 -0.0006 -0.0008 0.0070 -0.0037 0.0035 -0.0032 0.0133 -0.0004 -0.0237 -0.0033 -0.0165 0.0019 ( 60.44%) -0.7775* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0009 0.0001 -0.0036 0.0158 0.0032 200. (0.01018) BD*( 1) C 12 - H 13 ( 37.52%) 0.6126* C 12 s( 30.46%)p 2.28( 69.42%)d 0.00( 0.12%) -0.0002 0.5518 0.0109 -0.0012 -0.0000 0.1746 0.0194 0.0024 0.0002 -0.2426 0.0164 0.0009 0.0016 -0.7772 -0.0099 0.0042 -0.0020 -0.0018 -0.0030 -0.0222 0.0020 0.0106 0.0033 0.0051 -0.0009 0.0220 0.0066 ( 62.48%) -0.7904* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 -0.0002 -0.0047 0.0046 0.0191 201. (0.01022) BD*( 1) C 12 - H 14 ( 37.46%) 0.6120* C 12 s( 30.46%)p 2.28( 69.42%)d 0.00( 0.12%) -0.0002 0.5518 0.0105 -0.0006 0.0001 -0.3733 0.0029 0.0048 -0.0012 -0.5651 0.0066 0.0031 0.0003 0.4845 0.0251 -0.0013 0.0023 0.0128 0.0031 -0.0111 -0.0039 -0.0245 -0.0047 -0.0092 0.0011 0.0114 -0.0038 ( 62.54%) -0.7908* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0002 0.0093 0.0127 -0.0124 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 77.9 329.7 72.4 343.7 14.6 100.8 146.1 3.8 2. BD ( 1) C 1 - C 12 107.6 261.2 112.3 246.2 14.8 79.8 99.4 19.2 3. BD ( 1) C 1 - H 15 132.0 71.5 133.4 76.5 4.0 -- -- -- 4. BD ( 1) C 1 - H 16 31.5 142.5 34.3 145.5 3.2 -- -- -- 6. BD ( 1) C 2 - H 10 7.3 88.4 10.8 41.9 7.8 -- -- -- 7. BD ( 1) C 2 - H 11 96.0 271.3 102.0 257.5 14.9 -- -- -- 8. BD ( 1) C 3 - C 4 75.6 333.8 74.8 332.6 1.4 103.8 154.9 1.2 9. BD ( 1) C 3 - H 8 167.8 213.6 166.5 214.4 1.3 -- -- -- 10. BD ( 1) C 3 - H 9 79.7 88.0 78.8 88.5 1.0 -- -- -- 12. BD ( 1) C 4 - H 6 13.1 28.7 11.5 35.7 2.2 -- -- -- 13. BD ( 1) C 4 - H 7 102.5 270.4 102.6 268.2 2.1 -- -- -- 14. BD ( 1) C 12 - H 13 159.1 307.6 159.2 311.3 1.3 -- -- -- 15. BD ( 1) C 12 - H 14 53.9 236.2 52.5 236.5 1.5 -- -- -- 21. LP*( 1) C 12 -- -- 67.4 356.1 -- -- -- -- 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 12 139.69 0.34 0.206 1. BD ( 1) C 1 - C 2 / 67. RY*( 2) C 3 0.82 1.51 0.035 1. BD ( 1) C 1 - C 2 /147. RY*( 3) C 12 1.25 1.53 0.043 1. BD ( 1) C 1 - C 2 /148. RY*( 4) C 12 0.67 1.63 0.033 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 1 - C 12 1.68 0.94 0.039 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 2 - H 10 1.03 0.88 0.030 1. BD ( 1) C 1 - C 2 /193. BD*( 1) C 2 - H 11 2.53 0.83 0.045 1. BD ( 1) C 1 - C 2 /194. BD*( 1) C 3 - C 4 1.96 0.90 0.041 2. BD ( 1) C 1 - C 12 / 21. LP*( 1) C 12 14.22 0.59 0.097 2. BD ( 1) C 1 - C 12 / 45. RY*( 2) C 2 1.45 2.00 0.048 2. BD ( 1) C 1 - C 12 /187. BD*( 1) C 1 - C 2 0.90 0.90 0.026 2. BD ( 1) C 1 - C 12 /189. BD*( 1) C 1 - H 15 0.98 1.14 0.030 2. BD ( 1) C 1 - C 12 /190. BD*( 1) C 1 - H 16 0.93 1.14 0.029 2. BD ( 1) C 1 - C 12 /191. BD*( 1) C 2 - C 3 0.60 1.12 0.023 2. BD ( 1) C 1 - C 12 /192. BD*( 1) C 2 - H 10 0.51 1.13 0.021 2. BD ( 1) C 1 - C 12 /193. BD*( 1) C 2 - H 11 1.28 1.08 0.033 3. BD ( 1) C 1 - H 15 /145. RY*( 1) C 12 0.51 1.45 0.024 3. BD ( 1) C 1 - H 15 /146. RY*( 2) C 12 1.25 1.54 0.039 3. BD ( 1) C 1 - H 15 /193. BD*( 1) C 2 - H 11 0.95 0.88 0.026 3. BD ( 1) C 1 - H 15 /200. BD*( 1) C 12 - H 13 0.65 0.93 0.022 3. BD ( 1) C 1 - H 15 /201. BD*( 1) C 12 - H 14 3.09 0.93 0.048 4. BD ( 1) C 1 - H 16 /145. RY*( 1) C 12 0.99 1.45 0.034 4. BD ( 1) C 1 - H 16 /146. RY*( 2) C 12 0.52 1.54 0.025 4. BD ( 1) C 1 - H 16 /193. BD*( 1) C 2 - H 11 0.56 0.89 0.020 4. BD ( 1) C 1 - H 16 /200. BD*( 1) C 12 - H 13 3.15 0.94 0.049 4. BD ( 1) C 1 - H 16 /201. BD*( 1) C 12 - H 14 0.70 0.94 0.023 5. BD ( 1) C 2 - C 3 / 88. RY*( 1) C 4 1.08 1.44 0.035 5. BD ( 1) C 2 - C 3 /192. BD*( 1) C 2 - H 10 0.87 1.02 0.027 5. BD ( 1) C 2 - C 3 /197. BD*( 1) C 4 - H 5 1.13 1.09 0.032 6. BD ( 1) C 2 - H 10 / 21. LP*( 1) C 12 0.90 0.36 0.019 6. BD ( 1) C 2 - H 10 / 66. RY*( 1) C 3 1.30 1.39 0.039 6. BD ( 1) C 2 - H 10 /187. BD*( 1) C 1 - C 2 1.20 0.67 0.026 6. BD ( 1) C 2 - H 10 /191. BD*( 1) C 2 - C 3 0.65 0.89 0.022 6. BD ( 1) C 2 - H 10 /195. BD*( 1) C 3 - H 8 2.08 0.94 0.040 7. BD ( 1) C 2 - H 11 / 21. LP*( 1) C 12 61.46 0.39 0.156 7. BD ( 1) C 2 - H 11 / 67. RY*( 2) C 3 0.60 1.56 0.028 7. BD ( 1) C 2 - H 11 /148. RY*( 4) C 12 0.52 1.68 0.028 7. BD ( 1) C 2 - H 11 /187. BD*( 1) C 1 - C 2 0.83 0.70 0.022 7. BD ( 1) C 2 - H 11 /196. BD*( 1) C 3 - H 9 1.62 0.97 0.037 8. BD ( 1) C 3 - C 4 / 44. RY*( 1) C 2 0.81 1.32 0.029 8. BD ( 1) C 3 - C 4 /187. BD*( 1) C 1 - C 2 2.63 0.73 0.039 8. BD ( 1) C 3 - C 4 /191. BD*( 1) C 2 - C 3 0.96 0.95 0.027 8. BD ( 1) C 3 - C 4 /195. BD*( 1) C 3 - H 8 0.56 1.00 0.021 8. BD ( 1) C 3 - C 4 /196. BD*( 1) C 3 - H 9 0.53 1.00 0.021 9. BD ( 1) C 3 - H 8 / 44. RY*( 1) C 2 0.53 1.22 0.023 9. BD ( 1) C 3 - H 8 / 89. RY*( 2) C 4 0.51 1.46 0.025 9. BD ( 1) C 3 - H 8 /192. BD*( 1) C 2 - H 10 3.98 0.87 0.053 9. BD ( 1) C 3 - H 8 /198. BD*( 1) C 4 - H 6 2.36 0.93 0.042 10. BD ( 1) C 3 - H 9 / 46. RY*( 3) C 2 0.55 1.46 0.025 10. BD ( 1) C 3 - H 9 / 89. RY*( 2) C 4 0.52 1.46 0.025 10. BD ( 1) C 3 - H 9 /193. BD*( 1) C 2 - H 11 2.94 0.81 0.044 10. BD ( 1) C 3 - H 9 /199. BD*( 1) C 4 - H 7 2.42 0.92 0.042 11. BD ( 1) C 4 - H 5 /191. BD*( 1) C 2 - C 3 3.26 0.82 0.046 12. BD ( 1) C 4 - H 6 /195. BD*( 1) C 3 - H 8 2.77 0.87 0.044 13. BD ( 1) C 4 - H 7 /196. BD*( 1) C 3 - H 9 2.67 0.88 0.043 14. BD ( 1) C 12 - H 13 / 21. LP*( 1) C 12 1.75 0.43 0.029 14. BD ( 1) C 12 - H 13 / 22. RY*( 1) C 1 1.45 1.47 0.041 14. BD ( 1) C 12 - H 13 / 23. RY*( 2) C 1 0.72 1.40 0.029 14. BD ( 1) C 12 - H 13 /189. BD*( 1) C 1 - H 15 0.76 0.98 0.024 14. BD ( 1) C 12 - H 13 /190. BD*( 1) C 1 - H 16 3.07 0.98 0.049 14. BD ( 1) C 12 - H 13 /192. BD*( 1) C 2 - H 10 1.38 0.97 0.033 15. BD ( 1) C 12 - H 14 / 21. LP*( 1) C 12 1.74 0.43 0.029 15. BD ( 1) C 12 - H 14 / 22. RY*( 1) C 1 1.07 1.47 0.035 15. BD ( 1) C 12 - H 14 / 23. RY*( 2) C 1 1.09 1.40 0.035 15. BD ( 1) C 12 - H 14 /189. BD*( 1) C 1 - H 15 3.12 0.98 0.049 15. BD ( 1) C 12 - H 14 /190. BD*( 1) C 1 - H 16 0.81 0.98 0.025 15. BD ( 1) C 12 - H 14 /191. BD*( 1) C 2 - C 3 0.89 0.96 0.026 16. CR ( 1) C 1 / 21. LP*( 1) C 12 1.45 9.94 0.127 16. CR ( 1) C 1 /146. RY*( 2) C 12 1.52 11.08 0.116 16. CR ( 1) C 1 /177. RY*( 1) H 15 0.53 10.94 0.068 17. CR ( 1) C 2 / 21. LP*( 1) C 12 2.37 9.96 0.163 17. CR ( 1) C 2 /140. RY*( 1) H 11 0.55 10.99 0.069 17. CR ( 1) C 2 /187. BD*( 1) C 1 - C 2 0.56 10.26 0.068 17. CR ( 1) C 2 /192. BD*( 1) C 2 - H 10 0.70 10.50 0.077 18. CR ( 1) C 3 / 91. RY*( 4) C 4 0.63 10.94 0.074 19. CR ( 1) C 4 / 68. RY*( 3) C 3 0.58 11.38 0.073 20. CR ( 1) C 12 / 21. LP*( 1) C 12 2.41 9.97 0.165 20. CR ( 1) C 12 / 23. RY*( 2) C 1 2.03 10.95 0.133 20. CR ( 1) C 12 /167. RY*( 1) H 13 0.57 10.95 0.071 20. CR ( 1) C 12 /172. RY*( 1) H 14 0.57 11.08 0.071 20. CR ( 1) C 12 /193. BD*( 1) C 2 - H 11 0.54 10.46 0.067 21. LP*( 1) C 12 /146. RY*( 2) C 12 0.76 1.14 0.049 21. LP*( 1) C 12 /147. RY*( 3) C 12 1.12 1.19 0.060 21. LP*( 1) C 12 /148. RY*( 4) C 12 1.39 1.29 0.070 21. LP*( 1) C 12 /188. BD*( 1) C 1 - C 12 6.15 0.60 0.100 21. LP*( 1) C 12 /189. BD*( 1) C 1 - H 15 0.78 0.55 0.034 21. LP*( 1) C 12 /190. BD*( 1) C 1 - H 16 0.71 0.55 0.032 21. LP*( 1) C 12 /191. BD*( 1) C 2 - C 3 1.03 0.53 0.038 21. LP*( 1) C 12 /192. BD*( 1) C 2 - H 10 1.33 0.54 0.044 21. LP*( 1) C 12 /193. BD*( 1) C 2 - H 11 2.42 0.49 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11) 1. BD ( 1) C 1 - C 2 1.63907 -0.68471 21(v),193(g),194(v),188(g) 147(v),192(g),67(v),148(v) 2. BD ( 1) C 1 - C 12 1.99097 -0.93791 21(g),45(v),193(v),189(g) 190(g),187(g),191(v),192(v) 3. BD ( 1) C 1 - H 15 1.97363 -0.74211 201(v),146(v),193(v),200(v) 145(v) 4. BD ( 1) C 1 - H 16 1.97803 -0.74326 200(v),145(v),201(v),193(v) 146(v) 5. BD ( 1) C 2 - C 3 1.96920 -0.82396 197(v),88(v),192(g) 6. BD ( 1) C 2 - H 10 1.93233 -0.71192 195(v),66(v),187(g),21(r) 191(g) 7. BD ( 1) C 2 - H 11 1.83882 -0.73928 21(r),196(v),187(g),67(v) 148(r) 8. BD ( 1) C 3 - C 4 1.97557 -0.77186 187(v),191(g),44(v),195(g) 196(g) 9. BD ( 1) C 3 - H 8 1.97518 -0.67077 192(v),198(v),44(v),89(v) 10. BD ( 1) C 3 - H 9 1.97754 -0.66780 193(v),199(v),46(v),89(v) 11. BD ( 1) C 4 - H 5 1.98012 -0.63966 191(v) 12. BD ( 1) C 4 - H 6 1.98780 -0.64625 195(v) 13. BD ( 1) C 4 - H 7 1.98793 -0.64736 196(v) 14. BD ( 1) C 12 - H 13 1.98508 -0.77581 190(v),21(g),22(v),192(r) 189(v),23(v) 15. BD ( 1) C 12 - H 14 1.98692 -0.77612 189(v),21(g),23(v),22(v) 191(r),190(v) 16. CR ( 1) C 1 1.99917 -10.28336 21(v),146(v),177(v) 17. CR ( 1) C 2 1.99908 -10.30364 21(r),192(g),187(g),140(v) 18. CR ( 1) C 3 1.99926 -10.21666 91(v) 19. CR ( 1) C 4 1.99934 -10.17330 68(v) 20. CR ( 1) C 12 1.99922 -10.32184 21(g),23(v),172(v),167(v) 193(r) 21. LP*( 1) C 12 0.58433 -0.34758 188(g),193(r),148(g),192(r) 147(g),191(r),146(g),189(v) 190(v) 22. RY*( 1) C 1 0.00403 0.69162 23. RY*( 2) C 1 0.00243 0.62354 24. RY*( 3) C 1 0.00071 0.76254 25. RY*( 4) C 1 0.00041 0.74614 26. RY*( 5) C 1 0.00034 1.92636 27. RY*( 6) C 1 0.00020 0.93086 28. RY*( 7) C 1 0.00016 1.37692 29. RY*( 8) C 1 0.00007 1.94539 30. RY*( 9) C 1 0.00006 1.13878 31. RY*( 10) C 1 0.00004 1.46353 32. RY*( 11) C 1 0.00002 1.40833 33. RY*( 12) C 1 0.00000 2.81869 34. RY*( 13) C 1 0.00000 2.65927 35. RY*( 14) C 1 0.00000 22.68521 36. RY*( 15) C 1 0.00000 1.06116 37. RY*( 16) C 1 0.00000 2.44959 38. RY*( 17) C 1 0.00000 1.33506 39. RY*( 18) C 1 0.00000 2.57203 40. RY*( 19) C 1 0.00001 1.64285 41. RY*( 20) C 1 0.00000 2.20072 42. RY*( 21) C 1 0.00001 1.05200 43. RY*( 22) C 1 0.00001 2.87434 44. RY*( 1) C 2 0.00294 0.54999 45. RY*( 2) C 2 0.00250 1.06697 46. RY*( 3) C 2 0.00143 0.79456 47. RY*( 4) C 2 0.00071 0.86735 48. RY*( 5) C 2 0.00066 0.91101 49. RY*( 6) C 2 0.00060 1.05799 50. RY*( 7) C 2 0.00020 1.05165 51. RY*( 8) C 2 0.00017 1.02582 52. RY*( 9) C 2 0.00013 2.38077 53. RY*( 10) C 2 0.00006 1.74654 54. RY*( 11) C 2 0.00006 1.90340 55. RY*( 12) C 2 0.00003 2.06574 56. RY*( 13) C 2 0.00000 2.41083 57. RY*( 14) C 2 0.00000 1.34044 58. RY*( 15) C 2 0.00000 22.84836 59. RY*( 16) C 2 0.00001 1.62142 60. RY*( 17) C 2 0.00000 1.22561 61. RY*( 18) C 2 0.00000 2.66058 62. RY*( 19) C 2 0.00000 2.73931 63. RY*( 20) C 2 0.00000 3.24520 64. RY*( 21) C 2 0.00000 1.27012 65. RY*( 22) C 2 0.00000 2.87070 66. RY*( 1) C 3 0.00355 0.68094 67. RY*( 2) C 3 0.00235 0.82043 68. RY*( 3) C 3 0.00084 1.21071 69. RY*( 4) C 3 0.00059 0.93962 70. RY*( 5) C 3 0.00055 1.14756 71. RY*( 6) C 3 0.00031 0.64087 72. RY*( 7) C 3 0.00026 2.32646 73. RY*( 8) C 3 0.00013 1.41291 74. RY*( 9) C 3 0.00008 0.89194 75. RY*( 10) C 3 0.00005 2.02315 76. RY*( 11) C 3 0.00001 1.43319 77. RY*( 12) C 3 0.00000 2.65050 78. RY*( 13) C 3 0.00000 2.41095 79. RY*( 14) C 3 0.00000 2.06661 80. RY*( 15) C 3 0.00001 1.26730 81. RY*( 16) C 3 0.00000 22.92189 82. RY*( 17) C 3 0.00000 1.35746 83. RY*( 18) C 3 0.00000 2.62926 84. RY*( 19) C 3 0.00000 1.39638 85. RY*( 20) C 3 0.00001 2.82059 86. RY*( 21) C 3 0.00001 1.67392 87. RY*( 22) C 3 0.00000 3.04775 88. RY*( 1) C 4 0.00248 0.61991 89. RY*( 2) C 4 0.00131 0.79188 90. RY*( 3) C 4 0.00051 1.11639 91. RY*( 4) C 4 0.00028 0.71873 92. RY*( 5) C 4 0.00013 0.83463 93. RY*( 6) C 4 0.00009 0.57904 94. RY*( 7) C 4 0.00001 0.16460 95. RY*( 8) C 4 0.00000 0.56379 96. RY*( 9) C 4 0.00000 2.70149 97. RY*( 10) C 4 0.00000 2.19599 98. RY*( 11) C 4 0.00000 23.14547 99. RY*( 12) C 4 0.00000 2.81159 100. RY*( 13) C 4 0.00000 1.11872 101. RY*( 14) C 4 0.00000 2.76735 102. RY*( 15) C 4 0.00001 1.15897 103. RY*( 16) C 4 0.00000 2.77923 104. RY*( 17) C 4 0.00000 1.42415 105. RY*( 18) C 4 0.00000 2.62966 106. RY*( 19) C 4 0.00001 1.68566 107. RY*( 20) C 4 0.00001 2.78362 108. RY*( 21) C 4 0.00000 1.62324 109. RY*( 22) C 4 0.00000 2.86994 110. RY*( 1) H 5 0.00042 0.88519 111. RY*( 2) H 5 0.00012 1.86987 112. RY*( 3) H 5 0.00013 1.83398 113. RY*( 4) H 5 0.00005 1.97895 114. RY*( 5) H 5 0.00001 2.35983 115. RY*( 1) H 6 0.00065 0.67533 116. RY*( 2) H 6 0.00014 1.88310 117. RY*( 3) H 6 0.00011 1.84667 118. RY*( 4) H 6 0.00005 1.95683 119. RY*( 5) H 6 0.00003 2.57502 120. RY*( 1) H 7 0.00070 0.66881 121. RY*( 2) H 7 0.00015 1.88850 122. RY*( 3) H 7 0.00012 1.84275 123. RY*( 4) H 7 0.00006 1.95021 124. RY*( 5) H 7 0.00003 2.58193 125. RY*( 1) H 8 0.00098 0.67395 126. RY*( 2) H 8 0.00015 1.86819 127. RY*( 3) H 8 0.00013 2.04335 128. RY*( 4) H 8 0.00005 2.02622 129. RY*( 5) H 8 0.00003 2.61135 130. RY*( 1) H 9 0.00090 0.68418 131. RY*( 2) H 9 0.00015 1.85477 132. RY*( 3) H 9 0.00012 2.03762 133. RY*( 4) H 9 0.00005 2.00585 134. RY*( 5) H 9 0.00003 2.63994 135. RY*( 1) H 10 0.00066 0.70297 136. RY*( 2) H 10 0.00019 1.85143 137. RY*( 3) H 10 0.00010 1.95793 138. RY*( 4) H 10 0.00009 1.98048 139. RY*( 5) H 10 0.00005 2.53085 140. RY*( 1) H 11 0.00107 0.68180 141. RY*( 2) H 11 0.00022 1.92636 142. RY*( 3) H 11 0.00012 1.84154 143. RY*( 4) H 11 0.00007 1.98979 144. RY*( 5) H 11 0.00005 2.50959 145. RY*( 1) C 12 0.00269 0.71158 146. RY*( 2) C 12 0.00156 0.79697 147. RY*( 3) C 12 0.00071 0.84692 148. RY*( 4) C 12 0.00034 0.94502 149. RY*( 5) C 12 0.00025 0.86645 150. RY*( 6) C 12 0.00015 1.11851 151. RY*( 7) C 12 0.00011 1.37711 152. RY*( 8) C 12 0.00006 1.45962 153. RY*( 9) C 12 0.00003 1.59815 154. RY*( 10) C 12 0.00003 0.89297 155. RY*( 11) C 12 0.00000 22.57630 156. RY*( 12) C 12 0.00000 2.75888 157. RY*( 13) C 12 0.00000 0.78044 158. RY*( 14) C 12 0.00000 2.82188 159. RY*( 15) C 12 0.00000 1.04505 160. RY*( 16) C 12 0.00000 2.71118 161. RY*( 17) C 12 0.00000 1.64689 162. RY*( 18) C 12 0.00000 1.46040 163. RY*( 19) C 12 0.00000 1.34939 164. RY*( 20) C 12 0.00000 2.51778 165. RY*( 21) C 12 0.00000 2.39491 166. RY*( 22) C 12 0.00000 2.94595 167. RY*( 1) H 13 0.00071 0.63302 168. RY*( 2) H 13 0.00015 1.92854 169. RY*( 3) H 13 0.00011 1.80050 170. RY*( 4) H 13 0.00006 2.06475 171. RY*( 5) H 13 0.00004 2.38856 172. RY*( 1) H 14 0.00047 0.75848 173. RY*( 2) H 14 0.00015 1.87180 174. RY*( 3) H 14 0.00010 1.85651 175. RY*( 4) H 14 0.00006 1.98380 176. RY*( 5) H 14 0.00002 2.36852 177. RY*( 1) H 15 0.00066 0.65902 178. RY*( 2) H 15 0.00013 1.82877 179. RY*( 3) H 15 0.00011 1.97470 180. RY*( 4) H 15 0.00007 2.04839 181. RY*( 5) H 15 0.00004 2.45661 182. RY*( 1) H 16 0.00051 0.69379 183. RY*( 2) H 16 0.00014 1.84242 184. RY*( 3) H 16 0.00011 1.94540 185. RY*( 4) H 16 0.00006 2.00741 186. RY*( 5) H 16 0.00003 2.46542 187. BD*( 1) C 1 - C 2 0.02668 -0.04094 188. BD*( 1) C 1 - C 12 0.00591 0.25411 189. BD*( 1) C 1 - H 15 0.01264 0.20152 190. BD*( 1) C 1 - H 16 0.01173 0.20190 191. BD*( 1) C 2 - C 3 0.01502 0.17923 192. BD*( 1) C 2 - H 10 0.01867 0.19638 193. BD*( 1) C 2 - H 11 0.02881 0.14197 194. BD*( 1) C 3 - C 4 0.00586 0.21635 195. BD*( 1) C 3 - H 8 0.01426 0.22411 196. BD*( 1) C 3 - H 9 0.01469 0.23272 197. BD*( 1) C 4 - H 5 0.00417 0.26640 198. BD*( 1) C 4 - H 6 0.00657 0.25636 199. BD*( 1) C 4 - H 7 0.00672 0.25356 200. BD*( 1) C 12 - H 13 0.01018 0.19192 201. BD*( 1) C 12 - H 14 0.01022 0.19247 ------------------------------- Total Lewis 39.17427 ( 97.9357%) Valence non-Lewis 0.77647 ( 1.9412%) Rydberg non-Lewis 0.04926 ( 0.1232%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\22-Aug -2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C5H11(+ 1) 1-pentyl carbocation\\1,1\C\C,1,1.729570886\C,2,1.52900268,1,109.12 0809\C,3,1.531063361,2,110.6484084,1,175.4227787,0\H,4,1.090349345,3,1 09.5524222,2,-178.1801274,0\H,4,1.091728213,3,111.6057355,2,-59.140005 34,0\H,4,1.092227181,3,111.7112515,2,62.41919786,0\H,3,1.093521004,2,1 09.4167588,1,-62.95962319,0\H,3,1.091194926,2,108.9855548,1,53.9137462 6,0\H,2,1.089178003,1,98.56543682,3,123.4099559,0\H,2,1.105319702,1,11 9.2320699,3,-126.0735955,0\C,1,1.386126541,2,73.85241873,3,117.508643, 0\H,12,1.084168668,1,121.1197686,2,-91.2185745,0\H,12,1.08426132,1,121 .3560146,2,94.81622515,0\H,1,1.082092282,2,106.8074613,3,0.62743101,0\ H,1,1.082045341,2,109.1446675,3,-125.9453102,0\\Version=ES64L-G16RevC. 01\State=1-A\HF=-196.889805\RMSD=2.849e-09\Dipole=-0.9423258,-0.384167 6,-1.0723556\Quadrupole=0.0877087,-1.5906177,1.502909,1.451773,3.43980 68,1.1831518\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 1 minutes 47.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 47.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 12:51:50 2025.