Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557336/Gau-3947.inp" -scrdir="/scratch/webmo-13362/557336/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3948. 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 29-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solven t=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=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=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------------- C7H13(+1) R 2-methylcyclohexylium --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 9 B11 5 A10 6 D9 0 H 5 B12 6 A11 1 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 4 A13 5 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52234 B2 1.59078 B3 1.45286 B4 1.41266 B5 1.51405 B6 1.09004 B7 1.09092 B8 1.51696 B9 1.09088 B10 1.09095 B11 1.0899 B12 1.08821 B13 1.08878 B14 1.08853 B15 1.08976 B16 1.08948 B17 1.09075 B18 1.09441 B19 1.09215 A1 108.58901 A2 104.17376 A3 122.72856 A4 110.68454 A5 112.74733 A6 114.27086 A7 110.63773 A8 109.57036 A9 111.69862 A10 110.23758 A11 103.6786 A12 117.69097 A13 112.10338 A14 111.97415 A15 113.12492 A16 110.95444 A17 109.56387 A18 110.81497 D1 -49.69432 D2 75.64037 D3 52.16469 D4 62.67866 D5 -173.36194 D6 -175.01575 D7 179.04562 D8 -60.75524 D9 60.18718 D10 -52.34404 D11 90.90167 D12 -166.74453 D13 -40.97838 D14 170.74841 D15 -67.53178 D16 171.40566 D17 -70.6327 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 1.522338 3 6 0 1.507786 0.000000 2.029442 4 6 0 2.135449 -1.074231 1.279189 5 6 0 2.489315 -0.949278 -0.082711 6 6 0 0.868846 -1.118685 -0.534798 7 1 0 0.505322 -2.106649 -0.252025 8 1 0 1.002941 -1.103923 -1.617342 9 6 0 3.341956 -2.018982 -0.738383 10 1 0 4.384913 -1.883353 -0.448789 11 1 0 3.029102 -3.021465 -0.442896 12 1 0 3.278531 -1.939063 -1.823501 13 1 0 2.737270 0.065033 -0.389111 14 1 0 2.139192 -2.072688 1.713370 15 1 0 1.519592 -0.187922 3.101561 16 1 0 1.944502 0.970484 1.794892 17 1 0 -0.479370 0.879822 1.950216 18 1 0 -0.504625 -0.884829 1.912417 19 1 0 -1.019647 -0.154104 -0.366471 20 1 0 0.338542 0.963097 -0.388096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522338 0.000000 3 C 2.528251 1.590777 0.000000 4 C 2.711169 2.402756 1.452864 0.000000 5 C 2.665457 3.110305 2.515098 1.412658 0.000000 6 C 1.514054 2.497631 2.869674 2.212872 1.690858 7 H 2.181017 2.800301 3.263126 2.463293 2.303129 8 H 2.200075 3.475936 3.843507 3.110200 2.142035 9 C 3.973685 4.511743 3.886043 2.533537 1.516961 10 H 4.793318 5.163316 4.238692 2.949691 2.144715 11 H 4.301263 4.708169 4.190001 2.748802 2.171419 12 H 4.223019 5.069850 4.662690 3.417785 2.152415 13 H 2.765553 3.339239 2.713901 2.107922 1.088206 14 H 3.436250 2.984739 2.189660 1.088781 2.147217 15 H 3.458924 2.199641 1.088528 2.117986 3.414618 16 H 2.818611 2.190254 1.089759 2.117374 2.740018 17 H 2.192539 1.089478 2.174661 3.332548 4.036272 18 H 2.166774 1.090748 2.201457 2.721551 3.598384 19 H 1.094408 2.151982 3.485981 3.675522 3.609105 20 H 1.092147 2.166085 2.852924 3.187384 2.894178 6 7 8 9 10 6 C 0.000000 7 H 1.090038 0.000000 8 H 1.090918 1.765552 0.000000 9 C 2.639745 2.879362 2.660995 0.000000 10 H 3.599284 3.890990 3.662071 1.090880 0.000000 11 H 2.880230 2.691242 3.026816 1.090945 1.770186 12 H 2.853132 3.191914 2.432750 1.089904 1.765508 13 H 2.216624 3.117144 2.425470 2.197899 2.552352 14 H 2.752846 2.556064 3.650098 2.731414 3.123147 15 H 3.809580 3.994596 4.834670 4.628063 4.867190 16 H 3.308945 3.966088 4.102809 4.160201 4.374254 17 H 3.462226 3.839074 4.342806 5.498560 6.087004 18 H 2.816021 2.682843 3.844471 4.807206 5.520863 19 H 2.127242 2.480133 2.560801 4.758117 5.675064 20 H 2.153268 3.077283 2.495004 4.246881 4.947634 11 12 13 14 15 11 H 0.000000 12 H 1.771970 0.000000 13 H 3.100731 2.523260 0.000000 14 H 2.518254 3.718254 3.057446 0.000000 15 H 4.782339 5.515125 3.705607 2.421429 0.000000 16 H 4.703160 4.830928 2.493630 3.050483 1.797175 17 H 5.766836 6.025685 4.059939 3.953514 2.541952 18 H 4.753940 5.420403 4.087683 2.905236 2.448918 19 H 4.961852 4.876818 3.763371 4.240869 4.298387 20 H 4.808207 4.373381 2.561330 4.107857 3.859719 16 17 18 19 20 16 H 0.000000 17 H 2.430536 0.000000 18 H 3.074772 1.765236 0.000000 19 H 3.836974 2.593828 2.447966 0.000000 20 H 2.710092 2.478633 3.068896 1.758774 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 1.196029 1.211365 -0.227931 2 6 0 1.949909 -0.034031 0.217229 3 6 0 1.112783 -1.315487 -0.215972 4 6 0 -0.231232 -1.040907 0.262613 5 6 0 -1.100642 -0.132657 -0.381446 6 6 0 -0.236861 1.171956 0.259544 7 1 0 -0.312200 1.169392 1.346972 8 1 0 -0.862595 1.980197 -0.121645 9 6 0 -2.558009 -0.064850 0.034070 10 1 0 -3.101771 -0.903926 -0.402157 11 1 0 -2.670644 -0.106646 1.118380 12 1 0 -3.010949 0.857714 -0.328714 13 1 0 -0.940850 -0.044869 -1.454270 14 1 0 -0.501742 -1.378213 1.261859 15 1 0 1.544315 -2.195581 0.257429 16 1 0 1.150723 -1.394090 -1.302230 17 1 0 2.933239 -0.126211 -0.242691 18 1 0 2.079422 -0.045352 1.300201 19 1 0 1.675963 2.100306 0.192993 20 1 0 1.225217 1.314949 -1.314763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7000072 2.1169857 1.6244169 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 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 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 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 **** 20 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 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.6469746496 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.196029 1.211365 -0.227931 2 C 2 1.9255 1.100 1.949909 -0.034031 0.217229 3 C 3 1.9255 1.100 1.112783 -1.315487 -0.215972 4 C 4 1.9255 1.100 -0.231232 -1.040907 0.262613 5 C 5 1.9255 1.100 -1.100642 -0.132657 -0.381446 6 C 6 1.9255 1.100 -0.236861 1.171956 0.259544 7 H 7 1.4430 1.100 -0.312200 1.169392 1.346972 8 H 8 1.4430 1.100 -0.862595 1.980197 -0.121645 9 C 9 1.9255 1.100 -2.558009 -0.064850 0.034070 10 H 10 1.4430 1.100 -3.101771 -0.903926 -0.402157 11 H 11 1.4430 1.100 -2.670644 -0.106646 1.118380 12 H 12 1.4430 1.100 -3.010949 0.857714 -0.328714 13 H 13 1.4430 1.100 -0.940850 -0.044869 -1.454270 14 H 14 1.4430 1.100 -0.501742 -1.378213 1.261859 15 H 15 1.4430 1.100 1.544315 -2.195581 0.257429 16 H 16 1.4430 1.100 1.150723 -1.394090 -1.302230 17 H 17 1.4430 1.100 2.933239 -0.126211 -0.242691 18 H 18 1.4430 1.100 2.079422 -0.045352 1.300201 19 H 19 1.4430 1.100 1.675963 2.100306 0.192993 20 H 20 1.4430 1.100 1.225217 1.314949 -1.314763 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.28D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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. Inv3: Mode=1 IEnd= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1383 272. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-15 for 1360 169. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -274.436786741 A.U. after 11 cycles NFock= 11 Conv=0.96D-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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.29559 -10.24083 -10.23682 -10.21726 -10.21296 Alpha occ. eigenvalues -- -10.19794 -10.18765 -0.91348 -0.81747 -0.79404 Alpha occ. eigenvalues -- -0.72365 -0.65662 -0.63004 -0.61187 -0.52623 Alpha occ. eigenvalues -- -0.51201 -0.49061 -0.46779 -0.45030 -0.44480 Alpha occ. eigenvalues -- -0.41950 -0.41011 -0.39892 -0.38288 -0.37151 Alpha occ. eigenvalues -- -0.36858 -0.35739 Alpha virt. eigenvalues -- -0.13764 0.00139 0.00907 0.01372 0.02047 Alpha virt. eigenvalues -- 0.03749 0.04661 0.04939 0.05342 0.05583 Alpha virt. eigenvalues -- 0.05787 0.06868 0.08360 0.08580 0.08846 Alpha virt. eigenvalues -- 0.09079 0.09933 0.10846 0.12142 0.12454 Alpha virt. eigenvalues -- 0.13339 0.13757 0.14386 0.14823 0.15319 Alpha virt. eigenvalues -- 0.15491 0.15826 0.16515 0.17654 0.17879 Alpha virt. eigenvalues -- 0.18536 0.19799 0.20170 0.20994 0.21720 Alpha virt. eigenvalues -- 0.21926 0.22873 0.23795 0.23938 0.24574 Alpha virt. eigenvalues -- 0.25462 0.26317 0.27079 0.27969 0.29507 Alpha virt. eigenvalues -- 0.30282 0.30606 0.32210 0.36812 0.37616 Alpha virt. eigenvalues -- 0.38417 0.39217 0.41081 0.42047 0.44552 Alpha virt. eigenvalues -- 0.45570 0.46888 0.47549 0.48405 0.49423 Alpha virt. eigenvalues -- 0.51592 0.52364 0.53536 0.55070 0.55896 Alpha virt. eigenvalues -- 0.57450 0.58004 0.58938 0.60136 0.60976 Alpha virt. eigenvalues -- 0.61506 0.62682 0.62867 0.63951 0.64235 Alpha virt. eigenvalues -- 0.66031 0.67393 0.68502 0.69847 0.70784 Alpha virt. eigenvalues -- 0.71187 0.71997 0.72586 0.73268 0.78508 Alpha virt. eigenvalues -- 0.80179 0.82444 0.83307 0.84674 0.86721 Alpha virt. eigenvalues -- 0.87745 0.89064 0.91656 0.93896 0.96827 Alpha virt. eigenvalues -- 0.97446 0.99870 1.02662 1.04084 1.07037 Alpha virt. eigenvalues -- 1.10019 1.13610 1.13897 1.15911 1.18320 Alpha virt. eigenvalues -- 1.21177 1.21632 1.23339 1.24075 1.25791 Alpha virt. eigenvalues -- 1.28477 1.29432 1.31034 1.31813 1.33039 Alpha virt. eigenvalues -- 1.34176 1.35033 1.37408 1.38050 1.38965 Alpha virt. eigenvalues -- 1.42010 1.43611 1.47125 1.49475 1.54654 Alpha virt. eigenvalues -- 1.55499 1.67963 1.70232 1.73377 1.75091 Alpha virt. eigenvalues -- 1.78663 1.79784 1.82457 1.85687 1.88009 Alpha virt. eigenvalues -- 1.90845 1.91847 1.98731 2.01821 2.02262 Alpha virt. eigenvalues -- 2.06650 2.12937 2.15753 2.16726 2.18669 Alpha virt. eigenvalues -- 2.20230 2.21858 2.25347 2.26195 2.27195 Alpha virt. eigenvalues -- 2.28683 2.30824 2.33056 2.35345 2.37240 Alpha virt. eigenvalues -- 2.38108 2.39526 2.43271 2.44554 2.46891 Alpha virt. eigenvalues -- 2.48729 2.52714 2.56112 2.60958 2.64611 Alpha virt. eigenvalues -- 2.65713 2.66890 2.70242 2.71178 2.76525 Alpha virt. eigenvalues -- 2.77999 2.80087 2.81442 2.82361 2.84314 Alpha virt. eigenvalues -- 2.87557 2.89755 2.91418 2.94051 2.99503 Alpha virt. eigenvalues -- 3.00774 3.10513 3.15755 3.18909 3.20419 Alpha virt. eigenvalues -- 3.23477 3.23750 3.27339 3.30051 3.32455 Alpha virt. eigenvalues -- 3.35386 3.36348 3.42065 3.42541 3.43414 Alpha virt. eigenvalues -- 3.45723 3.47229 3.47756 3.50440 3.52841 Alpha virt. eigenvalues -- 3.53404 3.55612 3.56299 3.57904 3.58067 Alpha virt. eigenvalues -- 3.60603 3.62198 3.64042 3.66930 3.67812 Alpha virt. eigenvalues -- 3.70909 3.73935 3.75405 3.75860 3.79972 Alpha virt. eigenvalues -- 3.83551 3.86439 3.94774 4.01400 4.07348 Alpha virt. eigenvalues -- 4.12255 4.19819 4.21085 4.22631 4.25811 Alpha virt. eigenvalues -- 4.26825 4.28718 4.31630 4.41484 4.46780 Alpha virt. eigenvalues -- 4.51687 4.53299 4.82269 23.79179 23.85549 Alpha virt. eigenvalues -- 23.91481 23.93991 23.98459 24.01766 24.06731 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.29559 -10.24083 -10.23682 -10.21726 -10.21296 1 1 C 1S 0.00001 -0.00004 0.00182 -0.00004 0.00456 2 2S -0.00002 0.00000 0.00146 -0.00001 0.00369 3 2PX -0.00004 -0.00013 -0.00042 -0.00001 0.00019 4 2PY -0.00005 -0.00004 -0.00006 -0.00010 -0.00038 5 2PZ 0.00000 -0.00001 0.00013 -0.00003 0.00011 6 3S 0.00029 -0.00045 0.00033 -0.00050 0.00080 7 3PX 0.00019 0.00089 0.00077 0.00022 -0.00002 8 3PY 0.00025 0.00031 0.00051 0.00072 0.00070 9 3PZ 0.00017 -0.00001 -0.00013 0.00018 -0.00003 10 4S -0.00019 0.00154 0.00904 0.00278 0.00829 11 4PX 0.00086 -0.00039 -0.00144 -0.00066 0.00030 12 4PY 0.00218 -0.00066 -0.00026 -0.00080 -0.00030 13 4PZ 0.00062 0.00098 0.00109 0.00106 0.00080 14 5S -0.01272 -0.01609 0.00124 -0.00063 0.03062 15 5PX 0.00214 0.00255 -0.00009 -0.00121 -0.00245 16 5PY 0.00101 0.00126 -0.00011 0.00082 -0.00453 17 5PZ -0.00166 -0.00118 0.00038 -0.00014 0.00307 18 6D 0 0.00001 0.00003 -0.00001 0.00007 -0.00004 19 6D+1 -0.00002 0.00003 -0.00004 -0.00005 -0.00002 20 6D-1 -0.00001 -0.00002 -0.00003 0.00002 -0.00008 21 6D+2 0.00001 -0.00000 0.00003 0.00008 -0.00005 22 6D-2 -0.00003 -0.00010 -0.00003 -0.00009 -0.00006 23 7D 0 -0.00046 0.00002 0.00041 -0.00087 0.00044 24 7D+1 0.00035 -0.00001 0.00109 0.00089 0.00010 25 7D-1 0.00086 0.00050 0.00091 0.00051 0.00151 26 7D+2 0.00014 -0.00081 -0.00147 -0.00041 0.00012 27 7D-2 -0.00009 0.00081 0.00093 0.00103 0.00157 28 2 C 1S -0.00001 0.00014 -0.00006 0.01047 0.56289 29 2S 0.00002 0.00003 -0.00004 0.00856 0.46303 30 2PX 0.00000 -0.00000 -0.00007 -0.00019 -0.00047 31 2PY -0.00007 -0.00001 0.00004 -0.00024 -0.00035 32 2PZ 0.00005 -0.00001 0.00007 -0.00010 -0.00028 33 3S -0.00036 0.00116 -0.00024 0.00048 0.02117 34 3PX 0.00048 -0.00033 0.00063 0.00046 0.00118 35 3PY 0.00049 -0.00003 -0.00021 -0.00003 0.00042 36 3PZ -0.00033 -0.00022 -0.00045 0.00009 0.00093 37 4S -0.00018 -0.00426 0.00170 0.00842 -0.01759 38 4PX -0.00044 0.00422 -0.00052 -0.00142 0.00766 39 4PY 0.00012 0.00035 -0.00067 -0.00219 0.00031 40 4PZ 0.00011 -0.00171 -0.00098 -0.00069 0.00166 41 5S 0.00150 0.00707 0.00361 0.01818 -0.02865 42 5PX -0.00065 -0.00089 -0.00141 -0.00355 0.00408 43 5PY 0.00129 -0.00038 -0.00001 -0.00121 -0.00059 44 5PZ 0.00050 -0.00077 0.00037 -0.00138 0.00007 45 6D 0 0.00009 -0.00007 0.00004 -0.00005 0.00002 46 6D+1 0.00003 0.00006 0.00003 0.00006 0.00005 47 6D-1 -0.00000 0.00000 0.00004 0.00006 -0.00001 48 6D+2 -0.00016 0.00004 -0.00011 -0.00009 0.00028 49 6D-2 -0.00008 0.00005 0.00004 0.00009 -0.00010 50 7D 0 -0.00111 -0.00036 -0.00081 0.00045 0.00184 51 7D+1 -0.00098 -0.00066 -0.00099 -0.00099 -0.00179 52 7D-1 -0.00005 -0.00004 -0.00017 -0.00044 -0.00002 53 7D+2 0.00173 -0.00057 0.00123 0.00144 0.00101 54 7D-2 -0.00006 -0.00011 -0.00005 -0.00059 -0.00051 55 3 C 1S 0.00135 -0.00021 0.00017 0.56285 -0.01047 56 2S 0.00110 -0.00011 0.00006 0.46297 -0.00867 57 2PX -0.00047 -0.00011 -0.00001 -0.00016 0.00011 58 2PY 0.00010 0.00011 -0.00001 0.00037 0.00024 59 2PZ 0.00013 -0.00007 0.00003 0.00025 0.00007 60 3S 0.00031 -0.00101 0.00094 0.02194 -0.00039 61 3PX 0.00087 0.00110 -0.00016 -0.00086 0.00058 62 3PY -0.00047 -0.00073 0.00028 -0.00079 -0.00020 63 3PZ -0.00014 0.00022 0.00004 -0.00030 0.00003 64 4S 0.01077 0.00641 -0.00286 -0.01473 0.00936 65 4PX -0.00150 -0.00152 0.00093 0.00128 0.00044 66 4PY 0.00232 0.00019 -0.00315 -0.00701 0.00221 67 4PZ -0.00116 0.00279 0.00057 -0.00150 0.00033 68 5S -0.00671 -0.00321 -0.02171 -0.04017 0.01430 69 5PX 0.00235 -0.00023 0.00453 0.00452 0.00017 70 5PY -0.00093 -0.00084 -0.00223 -0.00428 0.00264 71 5PZ 0.00035 0.00008 -0.00171 -0.00184 0.00210 72 6D 0 0.00008 0.00002 -0.00005 0.00005 -0.00005 73 6D+1 -0.00005 0.00012 -0.00001 -0.00012 0.00003 74 6D-1 -0.00003 0.00003 0.00002 0.00000 0.00010 75 6D+2 -0.00008 -0.00010 -0.00000 -0.00007 -0.00010 76 6D-2 -0.00002 0.00013 -0.00002 -0.00035 0.00015 77 7D 0 0.00056 0.00068 -0.00009 0.00143 0.00040 78 7D+1 0.00125 -0.00077 0.00012 0.00039 0.00027 79 7D-1 -0.00052 -0.00090 -0.00048 -0.00142 -0.00107 80 7D+2 -0.00130 -0.00068 0.00026 0.00018 -0.00011 81 7D-2 0.00032 -0.00029 0.00040 -0.00027 -0.00107 82 4 C 1S 0.56291 -0.00261 -0.00002 -0.00139 0.00003 83 2S 0.46322 -0.00210 -0.00001 -0.00116 0.00004 84 2PX 0.00014 -0.00045 -0.00004 0.00047 -0.00006 85 2PY 0.00006 0.00035 -0.00017 -0.00019 -0.00003 86 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-0.00048 0.00113 0.00014 -0.00115 0.00045 107 7D+2 -0.00007 0.00039 -0.00103 -0.00248 0.00019 108 7D-2 -0.00006 0.00200 0.00059 0.00166 0.00067 109 5 C 1S 0.00253 0.56292 -0.00665 0.00019 -0.00013 110 2S 0.00213 0.46306 -0.00551 0.00023 -0.00019 111 2PX 0.00044 0.00015 0.00007 0.00009 -0.00009 112 2PY -0.00042 0.00026 0.00007 -0.00002 -0.00002 113 2PZ 0.00032 0.00046 0.00005 0.00000 0.00004 114 3S 0.00069 0.02232 -0.00082 -0.00102 0.00094 115 3PX -0.00111 0.00154 0.00014 -0.00066 0.00076 116 3PY 0.00116 -0.00117 0.00060 0.00030 -0.00000 117 3PZ -0.00091 -0.00090 0.00010 -0.00020 0.00004 118 4S 0.00658 -0.02169 0.01201 0.00447 -0.00135 119 4PX -0.00087 -0.00277 0.00165 0.00348 -0.00504 120 4PY -0.00050 -0.00173 0.00309 -0.00146 0.00027 121 4PZ -0.00243 -0.01018 0.00101 0.00234 0.00089 122 5S -0.00151 -0.01536 0.02432 0.00030 -0.01538 123 5PX 0.00858 0.00145 0.00932 0.00392 -0.00438 124 5PY 0.00124 -0.00137 0.00084 0.00128 0.00221 125 5PZ 0.00093 -0.00153 0.00461 0.00055 -0.00132 126 6D 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0.000005 0.000007 -0.000029 20 H 0.004846 -0.005955 0.002621 -0.000025 -0.000012 0.000049 13 14 15 16 17 18 1 C -0.026913 0.016596 0.004483 -0.009140 -0.038110 -0.053619 2 C 0.025387 -0.003034 -0.025011 -0.032138 0.413916 0.475961 3 C -0.022484 -0.033242 0.452190 0.450158 -0.025013 -0.075498 4 C -0.067425 0.424243 -0.061675 -0.063421 0.000525 0.003863 5 C 0.443407 -0.038876 0.000226 -0.005030 0.001121 0.012559 6 C -0.012484 -0.017760 0.003158 0.011246 0.013483 -0.008188 7 H 0.003134 -0.001826 0.000020 -0.000305 -0.000119 0.000425 8 H -0.005627 0.000091 0.000059 -0.000169 -0.000254 -0.000235 9 C 0.002136 -0.001336 -0.001707 0.004768 -0.000339 0.002665 10 H -0.003851 0.000254 0.000013 0.000080 0.000000 0.000004 11 H 0.005483 0.004069 0.000002 -0.000023 -0.000003 -0.000045 12 H -0.005325 -0.000244 0.000012 -0.000022 -0.000002 -0.000001 13 H 0.504022 0.004055 0.000055 0.000504 -0.000206 -0.000312 14 H 0.004055 0.458910 -0.005023 0.003891 -0.000124 -0.000751 15 H 0.000055 -0.005023 0.500548 -0.030536 -0.003263 -0.005157 16 H 0.000504 0.003891 -0.030536 0.498402 -0.006121 0.004505 17 H -0.000206 -0.000124 -0.003263 -0.006121 0.528917 -0.028867 18 H -0.000312 -0.000751 -0.005157 0.004505 -0.028867 0.514520 19 H 0.000215 0.000052 -0.000136 0.000053 -0.000929 -0.006605 20 H -0.000135 -0.000397 0.000024 -0.000425 -0.005949 0.005303 19 20 1 C 0.450219 0.473731 2 C -0.048364 -0.055029 3 C 0.010153 -0.013972 4 C 0.014160 0.002362 5 C -0.000085 0.001678 6 C -0.056682 -0.056490 7 H -0.005321 0.004846 8 H -0.001755 -0.005955 9 C -0.003122 0.002621 10 H 0.000005 -0.000025 11 H 0.000007 -0.000012 12 H -0.000029 0.000049 13 H 0.000215 -0.000135 14 H 0.000052 -0.000397 15 H -0.000136 0.000024 16 H 0.000053 -0.000425 17 H -0.000929 -0.005949 18 H -0.006605 0.005303 19 H 0.517923 -0.031665 20 H -0.031665 0.525364 Mulliken charges: 1 1 C -0.292024 2 C -0.197050 3 C -0.390108 4 C 0.335052 5 C 0.188933 6 C -0.203514 7 H 0.182619 8 H 0.178531 9 C -0.592503 10 H 0.164892 11 H 0.151720 12 H 0.154404 13 H 0.156366 14 H 0.190452 15 H 0.171718 16 H 0.173722 17 H 0.151337 18 H 0.159473 19 H 0.161905 20 H 0.154076 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023957 2 C 0.113760 3 C -0.044668 4 C 0.525504 5 C 0.345298 6 C 0.157636 9 C -0.121487 Electronic spatial extent (au): = 813.0446 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0247 Y= -1.0137 Z= 0.4434 Tot= 1.1067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9046 YY= -35.1567 ZZ= -38.8994 XY= -0.7656 XZ= 0.0319 YZ= -0.8799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7490 YY= 0.4969 ZZ= -3.2459 XY= -0.7656 XZ= 0.0319 YZ= -0.8799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8235 YYY= -1.8606 ZZZ= 0.7896 XYY= 2.1426 XXY= -1.5929 XXZ= -1.3130 XZZ= -0.0246 YZZ= -1.8579 YYZ= 1.9361 XYZ= 1.1727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.4529 YYYY= -273.8071 ZZZZ= -95.0043 XXXY= -1.8851 XXXZ= 1.6263 YYYX= -5.6764 YYYZ= -4.3283 ZZZX= -2.4216 ZZZY= -1.1765 XXYY= -148.5366 XXZZ= -126.0023 YYZZ= -63.6592 XXYZ= -0.0165 YYXZ= 2.6977 ZZXY= 0.1400 N-N= 3.186469746496D+02 E-N=-1.261175218305D+03 KE= 2.730318592180D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.295590 15.955495 2 O -10.240834 15.955281 3 O -10.236816 15.957251 4 O -10.217256 15.953793 5 O -10.212958 15.956897 6 O -10.197939 15.955184 7 O -10.187648 15.954349 8 O -0.913479 1.360357 9 O -0.817467 1.403154 10 O -0.794043 1.470832 11 O -0.723646 1.415836 12 O -0.656625 1.444585 13 O -0.630040 1.353104 14 O -0.611868 1.117243 15 O -0.526234 1.041626 16 O -0.512010 1.081464 17 O -0.490612 1.013844 18 O -0.467786 1.203847 19 O -0.450296 1.172264 20 O -0.444804 1.131213 21 O -0.419502 1.207507 22 O -0.410114 1.166754 23 O -0.398925 1.161765 24 O -0.382877 1.263294 25 O -0.371509 1.280103 26 O -0.368579 1.225672 27 O -0.357392 1.313216 28 V -0.137643 1.444880 29 V 0.001393 0.371777 30 V 0.009068 0.359973 31 V 0.013719 0.359160 32 V 0.020469 0.319335 33 V 0.037486 0.361879 34 V 0.046607 0.325119 35 V 0.049387 0.314783 36 V 0.053424 0.469592 37 V 0.055826 0.365517 38 V 0.057868 0.524659 39 V 0.068683 0.430233 40 V 0.083600 0.377171 41 V 0.085805 0.348401 42 V 0.088455 0.415979 43 V 0.090787 0.323765 44 V 0.099329 0.351732 45 V 0.108463 0.629133 46 V 0.121418 0.510368 47 V 0.124540 0.554138 48 V 0.133390 0.643368 49 V 0.137572 0.479548 50 V 0.143859 0.502421 51 V 0.148234 0.651713 52 V 0.153185 0.567371 53 V 0.154907 0.695315 54 V 0.158263 0.680214 55 V 0.165152 0.737822 56 V 0.176539 0.663548 57 V 0.178792 0.782993 58 V 0.185365 0.591159 59 V 0.197989 0.761139 60 V 0.201700 0.693959 61 V 0.209939 0.693310 62 V 0.217197 0.991839 63 V 0.219265 0.810449 64 V 0.228729 0.987723 65 V 0.237951 0.801329 66 V 0.239376 1.071125 67 V 0.245738 1.209961 68 V 0.254619 1.138210 69 V 0.263171 1.125716 70 V 0.270794 1.033067 71 V 0.279694 0.972028 72 V 0.295069 0.984174 73 V 0.302822 1.085367 74 V 0.306061 1.035059 75 V 0.322096 1.020073 76 V 0.368124 1.025581 77 V 0.376155 0.968272 78 V 0.384174 1.063209 79 V 0.392172 0.970120 80 V 0.410814 1.035480 81 V 0.420468 0.998352 82 V 0.445523 1.080811 83 V 0.455699 1.050009 84 V 0.468882 1.216836 85 V 0.475491 1.106232 86 V 0.484048 1.149855 87 V 0.494233 1.439038 88 V 0.515922 1.303794 89 V 0.523636 1.507853 90 V 0.535358 1.630790 91 V 0.550699 1.687404 92 V 0.558961 1.482267 93 V 0.574497 1.562344 94 V 0.580044 1.707608 95 V 0.589381 1.369459 96 V 0.601358 1.713125 97 V 0.609761 1.625130 98 V 0.615056 1.557661 99 V 0.626817 1.672499 100 V 0.628673 1.567567 101 V 0.639513 1.592190 102 V 0.642350 1.866579 103 V 0.660309 1.747271 104 V 0.673930 1.627511 105 V 0.685021 1.785976 106 V 0.698470 1.793561 107 V 0.707837 1.793047 108 V 0.711873 1.790218 109 V 0.719975 1.861169 110 V 0.725865 1.772726 111 V 0.732675 1.884986 112 V 0.785079 1.781496 113 V 0.801787 1.743591 114 V 0.824439 1.715385 115 V 0.833067 1.800697 116 V 0.846741 1.618630 117 V 0.867212 1.587642 118 V 0.877445 1.661990 119 V 0.890642 1.669993 120 V 0.916557 1.661486 121 V 0.938963 1.649780 122 V 0.968267 1.650898 123 V 0.974459 1.659884 124 V 0.998699 1.698722 125 V 1.026624 1.847067 126 V 1.040838 1.740684 127 V 1.070373 1.797108 128 V 1.100185 1.943915 129 V 1.136104 1.866047 130 V 1.138967 1.881653 131 V 1.159108 1.900159 132 V 1.183203 2.058134 133 V 1.211771 2.075017 134 V 1.216320 2.128454 135 V 1.233387 2.151824 136 V 1.240751 2.078720 137 V 1.257914 2.177120 138 V 1.284766 2.192263 139 V 1.294323 2.393130 140 V 1.310341 2.272411 141 V 1.318132 2.303031 142 V 1.330386 2.256148 143 V 1.341757 2.329359 144 V 1.350331 2.192510 145 V 1.374081 2.483505 146 V 1.380501 2.601837 147 V 1.389653 2.377296 148 V 1.420097 2.235410 149 V 1.436112 2.443653 150 V 1.471248 2.371281 151 V 1.494747 2.614620 152 V 1.546542 2.597663 153 V 1.554990 2.696840 154 V 1.679625 2.454695 155 V 1.702322 2.583641 156 V 1.733773 2.524843 157 V 1.750911 2.582664 158 V 1.786627 2.604398 159 V 1.797842 2.625370 160 V 1.824575 2.624535 161 V 1.856865 2.658983 162 V 1.880094 2.624659 163 V 1.908452 2.810886 164 V 1.918474 2.773732 165 V 1.987310 2.821063 166 V 2.018206 2.912833 167 V 2.022622 2.981308 168 V 2.066503 3.115209 169 V 2.129373 3.553096 170 V 2.157530 3.624860 171 V 2.167256 3.561756 172 V 2.186692 3.766843 173 V 2.202302 3.636893 174 V 2.218579 3.800695 175 V 2.253473 3.747963 176 V 2.261947 3.536208 177 V 2.271951 3.756164 178 V 2.286835 3.721136 179 V 2.308237 3.828831 180 V 2.330559 4.034867 181 V 2.353446 4.193354 182 V 2.372403 3.634114 183 V 2.381076 3.981829 184 V 2.395262 3.608755 185 V 2.432709 3.557309 186 V 2.445535 3.771658 187 V 2.468915 3.842947 188 V 2.487287 3.912187 189 V 2.527140 3.796431 190 V 2.561121 4.001366 191 V 2.609583 4.060475 192 V 2.646111 4.343624 193 V 2.657131 4.160572 194 V 2.668902 4.104016 195 V 2.702417 4.183152 196 V 2.711785 4.297904 197 V 2.765247 4.744106 198 V 2.779994 5.088720 199 V 2.800869 4.520138 200 V 2.814419 4.938096 201 V 2.823613 4.762773 202 V 2.843137 5.075811 203 V 2.875567 4.984285 204 V 2.897549 5.353239 205 V 2.914176 5.067535 206 V 2.940506 4.793677 207 V 2.995030 5.109253 208 V 3.007741 5.547669 209 V 3.105131 5.667173 210 V 3.157549 5.653475 211 V 3.189093 5.813155 212 V 3.204187 5.657722 213 V 3.234771 5.987562 214 V 3.237502 5.848784 215 V 3.273394 5.809232 216 V 3.300513 5.741064 217 V 3.324545 5.477933 218 V 3.353858 5.467386 219 V 3.363480 5.325111 220 V 3.420647 5.770689 221 V 3.425408 5.650690 222 V 3.434137 5.450520 223 V 3.457227 5.364431 224 V 3.472292 5.500401 225 V 3.477564 5.629286 226 V 3.504400 5.863948 227 V 3.528406 5.828418 228 V 3.534043 5.802837 229 V 3.556116 5.484441 230 V 3.562991 5.675460 231 V 3.579035 5.538663 232 V 3.580669 5.859392 233 V 3.606029 5.624715 234 V 3.621979 5.727488 235 V 3.640418 6.002746 236 V 3.669298 5.916709 237 V 3.678123 5.829412 238 V 3.709092 5.873667 239 V 3.739355 5.724614 240 V 3.754055 5.646717 241 V 3.758604 5.692812 242 V 3.799723 5.748217 243 V 3.835508 5.916908 244 V 3.864387 5.922911 245 V 3.947737 5.787124 246 V 4.013999 5.943839 247 V 4.073485 6.710544 248 V 4.122549 6.003882 249 V 4.198188 6.179000 250 V 4.210850 6.220595 251 V 4.226307 6.286360 252 V 4.258109 6.497551 253 V 4.268246 6.537196 254 V 4.287181 6.526937 255 V 4.316301 6.899545 256 V 4.414837 6.966442 257 V 4.467803 7.058782 258 V 4.516872 7.190844 259 V 4.532989 7.331596 260 V 4.822689 7.719038 261 V 23.791785 60.296426 262 V 23.855492 60.326756 263 V 23.914814 60.345704 264 V 23.939914 60.353986 265 V 23.984585 60.375210 266 V 24.017657 60.426238 267 V 24.067314 60.429351 Total kinetic energy from orbitals= 2.730318592180D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557336/Gau-3948.EIn" output file "/scratch/webmo-13362/557336/Gau-3948.EOu" message file "/scratch/webmo-13362/557336/Gau-3948.EMs" fchk file "/scratch/webmo-13362/557336/Gau-3948.EFC" mat. el file "/scratch/webmo-13362/557336/Gau-3948.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557336/Gau-3948.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 101 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 101 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 101 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 176 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 176 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 176 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 303 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 40 to matrix element file. Write BOND TYPES from file 0 offset 0 length 40 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 35778 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 35778 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 35778 length 35778 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 35778 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 71289 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 107334 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 267 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 71289 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 35778 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 35778 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 35778 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 35778 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H13(+1) R 2-methylcyclohexylium NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19784 2 C 1 s Val( 2s) 1.02813 -0.17488 3 C 1 s Ryd( 3s) 0.00106 1.22834 4 C 1 s Ryd( 4s) 0.00020 4.39319 5 C 1 s Ryd( 5s) 0.00000 20.64574 6 C 1 px Val( 2p) 1.05019 -0.09336 7 C 1 px Ryd( 3p) 0.00217 0.62153 8 C 1 px Ryd( 4p) 0.00021 0.97801 9 C 1 px Ryd( 5p) 0.00010 3.11767 10 C 1 py Val( 2p) 1.13265 -0.10915 11 C 1 py Ryd( 3p) 0.00267 0.64606 12 C 1 py Ryd( 4p) 0.00018 0.59456 13 C 1 py Ryd( 5p) 0.00006 3.12891 14 C 1 pz Val( 2p) 1.19698 -0.11235 15 C 1 pz Ryd( 3p) 0.00309 0.67417 16 C 1 pz Ryd( 4p) 0.00006 0.47270 17 C 1 pz Ryd( 5p) 0.00004 3.21559 18 C 1 dxy Ryd( 3d) 0.00066 1.61173 19 C 1 dxy Ryd( 4d) 0.00017 3.45287 20 C 1 dxz Ryd( 3d) 0.00066 1.55206 21 C 1 dxz Ryd( 4d) 0.00020 3.23542 22 C 1 dyz Ryd( 3d) 0.00100 1.55417 23 C 1 dyz Ryd( 4d) 0.00022 3.30591 24 C 1 dx2y2 Ryd( 3d) 0.00108 1.61319 25 C 1 dx2y2 Ryd( 4d) 0.00013 3.46561 26 C 1 dz2 Ryd( 3d) 0.00168 1.67758 27 C 1 dz2 Ryd( 4d) 0.00008 3.53308 28 C 2 s Cor( 1s) 1.99999 -10.21286 29 C 2 s Val( 2s) 1.05435 -0.19832 30 C 2 s Ryd( 3s) 0.00072 1.13046 31 C 2 s Ryd( 4s) 0.00017 3.25948 32 C 2 s Ryd( 5s) 0.00000 21.44811 33 C 2 px Val( 2p) 1.13113 -0.11715 34 C 2 px Ryd( 4p) 0.00391 0.62989 35 C 2 px Ryd( 3p) 0.00030 0.34739 36 C 2 px Ryd( 5p) 0.00002 3.41381 37 C 2 py Val( 2p) 0.94078 -0.08554 38 C 2 py Ryd( 4p) 0.00122 0.54713 39 C 2 py Ryd( 3p) 0.00023 0.45376 40 C 2 py Ryd( 5p) 0.00008 3.21867 41 C 2 pz Val( 2p) 1.19634 -0.11540 42 C 2 pz Ryd( 4p) 0.00213 0.62239 43 C 2 pz Ryd( 3p) 0.00006 0.29545 44 C 2 pz Ryd( 5p) 0.00003 3.41480 45 C 2 dxy Ryd( 3d) 0.00125 1.62859 46 C 2 dxy Ryd( 4d) 0.00007 3.40980 47 C 2 dxz Ryd( 3d) 0.00093 1.61572 48 C 2 dxz Ryd( 4d) 0.00019 3.29295 49 C 2 dyz Ryd( 3d) 0.00035 1.58055 50 C 2 dyz Ryd( 4d) 0.00012 3.13956 51 C 2 dx2y2 Ryd( 3d) 0.00050 1.68618 52 C 2 dx2y2 Ryd( 4d) 0.00023 3.43572 53 C 2 dz2 Ryd( 3d) 0.00182 1.70269 54 C 2 dz2 Ryd( 4d) 0.00006 3.47701 55 C 3 s Cor( 1s) 1.99999 -10.21715 56 C 3 s Val( 2s) 1.04962 -0.19495 57 C 3 s Ryd( 3s) 0.00099 1.19208 58 C 3 s Ryd( 4s) 0.00019 8.15630 59 C 3 s Ryd( 5s) 0.00001 14.52590 60 C 3 px Val( 2p) 1.05327 -0.11635 61 C 3 px Ryd( 4p) 0.00254 0.59060 62 C 3 px Ryd( 3p) 0.00017 0.56104 63 C 3 px Ryd( 5p) 0.00010 3.21377 64 C 3 py Val( 2p) 1.13390 -0.13269 65 C 3 py Ryd( 4p) 0.00375 0.64236 66 C 3 py Ryd( 3p) 0.00020 0.53574 67 C 3 py Ryd( 5p) 0.00005 3.26906 68 C 3 pz Val( 2p) 1.21807 -0.13634 69 C 3 pz Ryd( 4p) 0.00474 0.70504 70 C 3 pz Ryd( 3p) 0.00006 0.41269 71 C 3 pz Ryd( 5p) 0.00004 3.37801 72 C 3 dxy Ryd( 3d) 0.00047 1.49957 73 C 3 dxy Ryd( 4d) 0.00014 3.50196 74 C 3 dxz Ryd( 3d) 0.00095 1.48393 75 C 3 dxz Ryd( 4d) 0.00025 3.31620 76 C 3 dyz Ryd( 3d) 0.00143 1.42401 77 C 3 dyz Ryd( 4d) 0.00013 3.38053 78 C 3 dx2y2 Ryd( 3d) 0.00139 1.51067 79 C 3 dx2y2 Ryd( 4d) 0.00013 3.49825 80 C 3 dz2 Ryd( 3d) 0.00157 1.55314 81 C 3 dz2 Ryd( 4d) 0.00010 3.59923 82 C 4 s Cor( 1s) 1.99999 -10.29549 83 C 4 s Val( 2s) 1.02378 -0.22264 84 C 4 s Ryd( 3s) 0.00098 1.35174 85 C 4 s Ryd( 4s) 0.00061 2.53657 86 C 4 s Ryd( 5s) 0.00001 21.62041 87 C 4 px Val( 2p) 0.97249 -0.10128 88 C 4 px Ryd( 3p) 0.00239 0.62593 89 C 4 px Ryd( 4p) 0.00024 0.97559 90 C 4 px Ryd( 5p) 0.00004 3.22607 91 C 4 py Val( 2p) 0.62287 -0.13941 92 C 4 py Ryd( 3p) 0.00174 0.52512 93 C 4 py Ryd( 4p) 0.00036 0.66001 94 C 4 py Ryd( 5p) 0.00003 3.05477 95 C 4 pz Val( 2p) 1.07775 -0.12869 96 C 4 pz Ryd( 3p) 0.00308 0.68759 97 C 4 pz Ryd( 4p) 0.00011 0.59258 98 C 4 pz Ryd( 5p) 0.00004 3.21776 99 C 4 dxy Ryd( 3d) 0.00072 1.63522 100 C 4 dxy Ryd( 4d) 0.00023 3.45326 101 C 4 dxz Ryd( 3d) 0.00085 1.69013 102 C 4 dxz Ryd( 4d) 0.00023 3.37696 103 C 4 dyz Ryd( 3d) 0.00082 1.55709 104 C 4 dyz Ryd( 4d) 0.00023 3.25122 105 C 4 dx2y2 Ryd( 3d) 0.00123 1.60094 106 C 4 dx2y2 Ryd( 4d) 0.00015 3.48726 107 C 4 dz2 Ryd( 3d) 0.00146 1.67250 108 C 4 dz2 Ryd( 4d) 0.00018 3.47764 109 C 5 s Cor( 1s) 1.99999 -10.24074 110 C 5 s Val( 2s) 0.99747 -0.18879 111 C 5 s Ryd( 3s) 0.00190 1.42536 112 C 5 s Ryd( 4s) 0.00052 6.89316 113 C 5 s Ryd( 5s) 0.00001 14.05529 114 C 5 px Val( 2p) 1.06893 -0.11787 115 C 5 px Ryd( 3p) 0.00427 0.80714 116 C 5 px Ryd( 4p) 0.00038 0.91672 117 C 5 px Ryd( 5p) 0.00010 3.28399 118 C 5 py Val( 2p) 0.99171 -0.13201 119 C 5 py Ryd( 3p) 0.00210 0.56116 120 C 5 py Ryd( 4p) 0.00029 0.57625 121 C 5 py Ryd( 5p) 0.00007 3.06646 122 C 5 pz Val( 2p) 1.19223 -0.14120 123 C 5 pz Ryd( 3p) 0.00521 0.74497 124 C 5 pz Ryd( 4p) 0.00013 0.80888 125 C 5 pz Ryd( 5p) 0.00007 3.29264 126 C 5 dxy Ryd( 3d) 0.00103 1.59850 127 C 5 dxy Ryd( 4d) 0.00032 3.49423 128 C 5 dxz Ryd( 3d) 0.00210 1.63350 129 C 5 dxz Ryd( 4d) 0.00022 3.46826 130 C 5 dyz Ryd( 3d) 0.00092 1.55549 131 C 5 dyz Ryd( 4d) 0.00024 3.29110 132 C 5 dx2y2 Ryd( 3d) 0.00048 1.58677 133 C 5 dx2y2 Ryd( 4d) 0.00018 3.40327 134 C 5 dz2 Ryd( 3d) 0.00092 1.70602 135 C 5 dz2 Ryd( 4d) 0.00015 3.50432 136 C 6 s Cor( 1s) 1.99999 -10.23672 137 C 6 s Val( 2s) 1.07727 -0.23750 138 C 6 s Ryd( 3s) 0.00136 1.28900 139 C 6 s Ryd( 4s) 0.00023 7.65298 140 C 6 s Ryd( 5s) 0.00001 13.62181 141 C 6 px Val( 2p) 1.05800 -0.11032 142 C 6 px Ryd( 4p) 0.00188 0.60403 143 C 6 px Ryd( 3p) 0.00032 0.58057 144 C 6 px Ryd( 5p) 0.00005 3.44438 145 C 6 py Val( 2p) 0.96785 -0.13215 146 C 6 py Ryd( 4p) 0.00387 0.60900 147 C 6 py Ryd( 3p) 0.00032 0.63372 148 C 6 py Ryd( 5p) 0.00003 3.36386 149 C 6 pz Val( 2p) 1.19029 -0.12986 150 C 6 pz Ryd( 4p) 0.00178 0.60725 151 C 6 pz Ryd( 3p) 0.00007 0.39835 152 C 6 pz Ryd( 5p) 0.00004 3.45641 153 C 6 dxy Ryd( 3d) 0.00073 1.57240 154 C 6 dxy Ryd( 4d) 0.00016 3.53148 155 C 6 dxz Ryd( 3d) 0.00085 1.53546 156 C 6 dxz Ryd( 4d) 0.00018 3.34389 157 C 6 dyz Ryd( 3d) 0.00063 1.46802 158 C 6 dyz Ryd( 4d) 0.00011 3.26225 159 C 6 dx2y2 Ryd( 3d) 0.00117 1.55248 160 C 6 dx2y2 Ryd( 4d) 0.00016 3.46270 161 C 6 dz2 Ryd( 3d) 0.00167 1.63360 162 C 6 dz2 Ryd( 4d) 0.00009 3.59173 163 H 7 s Val( 1s) 0.76708 0.03648 164 H 7 s Ryd( 2s) 0.00087 0.70627 165 H 7 s Ryd( 3s) 0.00005 2.23206 166 H 7 px Ryd( 2p) 0.00005 1.99943 167 H 7 py Ryd( 2p) 0.00006 1.94586 168 H 7 pz Ryd( 2p) 0.00081 2.47424 169 H 8 s Val( 1s) 0.73073 0.04537 170 H 8 s Ryd( 2s) 0.00059 0.58922 171 H 8 s Ryd( 3s) 0.00010 2.29176 172 H 8 px Ryd( 2p) 0.00024 2.14874 173 H 8 py Ryd( 2p) 0.00049 2.26315 174 H 8 pz Ryd( 2p) 0.00012 2.01717 175 C 9 s Cor( 1s) 1.99999 -10.18753 176 C 9 s Val( 2s) 1.08896 -0.19482 177 C 9 s Ryd( 3s) 0.00040 0.96707 178 C 9 s Ryd( 4s) 0.00003 4.03828 179 C 9 s Ryd( 5s) 0.00000 18.78438 180 C 9 px Val( 2p) 1.03937 -0.09363 181 C 9 px Ryd( 3p) 0.00168 0.55733 182 C 9 px Ryd( 4p) 0.00012 1.57548 183 C 9 px Ryd( 5p) 0.00006 2.76566 184 C 9 py Val( 2p) 1.22980 -0.11936 185 C 9 py Ryd( 3p) 0.00264 0.60009 186 C 9 py Ryd( 4p) 0.00003 1.05607 187 C 9 py Ryd( 5p) 0.00001 2.61243 188 C 9 pz Val( 2p) 1.21182 -0.11450 189 C 9 pz Ryd( 3p) 0.00210 0.57402 190 C 9 pz Ryd( 4p) 0.00003 1.06885 191 C 9 pz Ryd( 5p) 0.00002 2.64721 192 C 9 dxy Ryd( 3d) 0.00060 1.63808 193 C 9 dxy Ryd( 4d) 0.00007 3.25761 194 C 9 dxz Ryd( 3d) 0.00050 1.60785 195 C 9 dxz Ryd( 4d) 0.00017 3.11504 196 C 9 dyz Ryd( 3d) 0.00098 1.57792 197 C 9 dyz Ryd( 4d) 0.00001 3.11309 198 C 9 dx2y2 Ryd( 3d) 0.00135 1.69463 199 C 9 dx2y2 Ryd( 4d) 0.00003 3.29586 200 C 9 dz2 Ryd( 3d) 0.00159 1.72132 201 C 9 dz2 Ryd( 4d) 0.00003 3.34942 202 H 10 s Val( 1s) 0.76641 0.04478 203 H 10 s Ryd( 2s) 0.00042 0.43851 204 H 10 s Ryd( 3s) 0.00004 2.36422 205 H 10 px Ryd( 2p) 0.00018 2.12160 206 H 10 py Ryd( 2p) 0.00026 2.29166 207 H 10 pz Ryd( 2p) 0.00010 2.00431 208 H 11 s Val( 1s) 0.77817 0.03968 209 H 11 s Ryd( 2s) 0.00067 0.53158 210 H 11 s Ryd( 3s) 0.00004 2.27833 211 H 11 px Ryd( 2p) 0.00009 1.96626 212 H 11 py Ryd( 2p) 0.00004 1.89304 213 H 11 pz Ryd( 2p) 0.00046 2.52325 214 H 12 s Val( 1s) 0.77308 0.04328 215 H 12 s Ryd( 2s) 0.00055 0.50825 216 H 12 s Ryd( 3s) 0.00005 2.31222 217 H 12 px Ryd( 2p) 0.00017 2.08267 218 H 12 py Ryd( 2p) 0.00031 2.35230 219 H 12 pz Ryd( 2p) 0.00008 1.96763 220 H 13 s Val( 1s) 0.73927 0.04161 221 H 13 s Ryd( 2s) 0.00127 0.56047 222 H 13 s Ryd( 3s) 0.00007 2.39844 223 H 13 px Ryd( 2p) 0.00011 2.09619 224 H 13 py Ryd( 2p) 0.00008 1.93083 225 H 13 pz Ryd( 2p) 0.00073 2.52758 226 H 14 s Val( 1s) 0.76228 0.02274 227 H 14 s Ryd( 2s) 0.00056 0.85427 228 H 14 s Ryd( 3s) 0.00013 2.04319 229 H 14 px Ryd( 2p) 0.00012 2.03033 230 H 14 py Ryd( 2p) 0.00014 1.94196 231 H 14 pz Ryd( 2p) 0.00095 2.34599 232 H 15 s Val( 1s) 0.73763 0.04010 233 H 15 s Ryd( 2s) 0.00088 0.46462 234 H 15 s Ryd( 3s) 0.00004 2.38743 235 H 15 px Ryd( 2p) 0.00016 2.08448 236 H 15 py Ryd( 2p) 0.00037 2.39061 237 H 15 pz Ryd( 2p) 0.00014 2.06237 238 H 16 s Val( 1s) 0.75011 0.03459 239 H 16 s Ryd( 2s) 0.00115 0.62132 240 H 16 s Ryd( 3s) 0.00005 2.26073 241 H 16 px Ryd( 2p) 0.00008 2.00091 242 H 16 py Ryd( 2p) 0.00007 2.01759 243 H 16 pz Ryd( 2p) 0.00057 2.51180 244 H 17 s Val( 1s) 0.75940 0.05048 245 H 17 s Ryd( 2s) 0.00066 0.42930 246 H 17 s Ryd( 3s) 0.00005 2.40640 247 H 17 px Ryd( 2p) 0.00052 2.44378 248 H 17 py Ryd( 2p) 0.00010 1.98984 249 H 17 pz Ryd( 2p) 0.00013 2.07592 250 H 18 s Val( 1s) 0.77983 0.04140 251 H 18 s Ryd( 2s) 0.00101 0.58465 252 H 18 s Ryd( 3s) 0.00005 2.30061 253 H 18 px Ryd( 2p) 0.00006 2.02794 254 H 18 py Ryd( 2p) 0.00008 1.97994 255 H 18 pz Ryd( 2p) 0.00064 2.48097 256 H 19 s Val( 1s) 0.74694 0.04384 257 H 19 s Ryd( 2s) 0.00087 0.48737 258 H 19 s Ryd( 3s) 0.00005 2.37131 259 H 19 px Ryd( 2p) 0.00021 2.10343 260 H 19 py Ryd( 2p) 0.00039 2.39272 261 H 19 pz Ryd( 2p) 0.00010 2.06338 262 H 20 s Val( 1s) 0.77684 0.04258 263 H 20 s Ryd( 2s) 0.00116 0.60971 264 H 20 s Ryd( 3s) 0.00005 2.29307 265 H 20 px Ryd( 2p) 0.00008 2.00624 266 H 20 py Ryd( 2p) 0.00007 2.03117 267 H 20 pz Ryd( 2p) 0.00054 2.51896 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.42365 1.99999 4.40794 0.01572 6.42365 C 2 -0.33700 1.99999 4.32259 0.01442 6.33700 C 3 -0.47425 1.99999 4.45485 0.01941 6.47425 C 4 0.28739 1.99999 3.69689 0.01573 5.71261 C 5 -0.27193 1.99999 4.25033 0.02161 6.27193 C 6 -0.30912 1.99999 4.29342 0.01572 6.30912 H 7 0.23108 0.00000 0.76708 0.00184 0.76892 H 8 0.26773 0.00000 0.73073 0.00154 0.73227 C 9 -0.58236 1.99999 4.56995 0.01243 6.58236 H 10 0.23259 0.00000 0.76641 0.00100 0.76741 H 11 0.22053 0.00000 0.77817 0.00130 0.77947 H 12 0.22577 0.00000 0.77308 0.00116 0.77423 H 13 0.25847 0.00000 0.73927 0.00226 0.74153 H 14 0.23582 0.00000 0.76228 0.00190 0.76418 H 15 0.26077 0.00000 0.73763 0.00159 0.73923 H 16 0.24799 0.00000 0.75011 0.00191 0.75201 H 17 0.23913 0.00000 0.75940 0.00146 0.76087 H 18 0.21834 0.00000 0.77983 0.00183 0.78166 H 19 0.25143 0.00000 0.74694 0.00163 0.74857 H 20 0.22126 0.00000 0.77684 0.00190 0.77874 ==================================================================== * Total * 1.00000 13.99990 39.86374 0.13636 54.00000 Natural Population --------------------------------------------------------- Core 13.99990 ( 99.9993% of 14) Valence 39.86374 ( 99.6594% of 40) Natural Minimal Basis 53.86364 ( 99.7475% of 54) Natural Rydberg Basis 0.13636 ( 0.2525% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.38)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.05)2p( 3.27)4p( 0.01) C 3 [core]2s( 1.05)2p( 3.41)3d( 0.01)4p( 0.01) C 4 [core]2s( 1.02)2p( 2.67)3p( 0.01)3d( 0.01) C 5 [core]2s( 1.00)2p( 3.25)3p( 0.01)3d( 0.01) C 6 [core]2s( 1.08)2p( 3.22)3d( 0.01)4p( 0.01) H 7 1s( 0.77) H 8 1s( 0.73) C 9 [core]2s( 1.09)2p( 3.48)3p( 0.01)3d( 0.01) H 10 1s( 0.77) H 11 1s( 0.78) H 12 1s( 0.77) H 13 1s( 0.74) H 14 1s( 0.76) H 15 1s( 0.74) H 16 1s( 0.75) H 17 1s( 0.76) H 18 1s( 0.78) H 19 1s( 0.75) H 20 1s( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 51.51002 2.48998 7 18 0 2 2 3 2 2 1.89 52.39344 1.60656 7 19 0 1 1 2 3 2 1.75 52.38224 1.61776 7 19 0 1 1 2 4 2 1.74 53.18357 0.81643 7 20 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99990 ( 99.999% of 14) Valence Lewis 39.18368 ( 97.959% of 40) ================== ============================= Total Lewis 53.18357 ( 98.488% of 54) ----------------------------------------------------- Valence non-Lewis 0.74479 ( 1.379% of 54) Rydberg non-Lewis 0.07163 ( 0.133% of 54) ================== ============================= Total non-Lewis 0.81643 ( 1.512% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98161) BD ( 1) C 1- C 2 ( 50.25%) 0.7089* C 1 s( 27.96%)p 2.57( 71.91%)d 0.00( 0.13%) 0.0000 0.5287 -0.0128 0.0018 -0.0001 0.4356 -0.0306 0.0022 0.0010 -0.6876 -0.0067 -0.0070 0.0015 0.2354 0.0012 0.0025 0.0000 -0.0163 -0.0033 0.0051 0.0024 -0.0202 0.0042 -0.0175 0.0023 -0.0157 0.0025 ( 49.75%) 0.7053* C 2 s( 29.33%)p 2.41( 70.54%)d 0.00( 0.13%) 0.0000 0.5414 -0.0105 0.0036 0.0003 -0.3928 -0.0241 -0.0080 0.0011 0.6993 -0.0238 0.0052 0.0014 -0.2467 0.0055 -0.0017 -0.0009 -0.0248 0.0015 0.0149 -0.0051 -0.0130 -0.0002 -0.0051 -0.0039 -0.0156 0.0034 9. (1.98634) BD ( 1) C 1- C 6 ( 49.22%) 0.7016* C 1 s( 27.78%)p 2.59( 72.08%)d 0.00( 0.14%) 0.0000 0.5269 -0.0152 0.0011 -0.0002 -0.8077 0.0133 -0.0076 0.0014 -0.0182 -0.0278 -0.0019 0.0017 0.2591 -0.0032 0.0026 0.0002 0.0077 -0.0023 -0.0213 0.0020 -0.0056 0.0036 0.0231 0.0024 -0.0156 0.0024 ( 50.78%) 0.7126* C 6 s( 31.50%)p 2.17( 68.37%)d 0.00( 0.13%) 0.0000 0.5610 -0.0151 0.0059 0.0010 0.7800 -0.0080 0.0077 0.0008 0.0281 -0.0359 -0.0034 0.0016 -0.2704 0.0035 -0.0029 -0.0006 -0.0055 0.0029 -0.0205 0.0015 0.0057 -0.0041 0.0236 0.0011 -0.0137 0.0020 10. (1.95237) BD ( 1) C 1- H 19 ( 62.06%) 0.7878* C 1 s( 21.80%)p 3.58( 78.11%)d 0.00( 0.08%) 0.0000 0.4669 0.0082 -0.0030 0.0003 0.3930 0.0030 -0.0034 0.0005 0.7197 0.0078 -0.0067 0.0009 0.3290 0.0188 -0.0011 -0.0004 0.0135 0.0036 0.0093 0.0003 0.0199 -0.0004 -0.0104 -0.0020 -0.0053 -0.0011 ( 37.94%) 0.6159* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0008 -0.0005 -0.0116 -0.0207 -0.0078 11. (1.97850) BD ( 1) C 1- H 20 ( 61.18%) 0.7822* C 1 s( 22.44%)p 3.45( 77.46%)d 0.00( 0.10%) 0.0000 0.4735 0.0168 0.0000 0.0000 0.0255 -0.0105 -0.0010 0.0007 0.0798 -0.0147 -0.0007 0.0007 -0.8759 -0.0110 0.0035 -0.0015 -0.0013 0.0019 0.0047 -0.0029 0.0026 -0.0045 0.0013 -0.0016 0.0296 0.0027 ( 38.82%) 0.6231* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0019 -0.0004 -0.0020 -0.0042 0.0246 12. (1.89176) BD ( 1) C 2- C 3 ( 47.10%) 0.6863* C 2 s( 23.94%)p 3.17( 75.93%)d 0.01( 0.13%) 0.0000 0.4893 -0.0044 0.0044 -0.0006 -0.4480 -0.0260 -0.0068 0.0013 -0.7109 0.0205 -0.0066 0.0001 -0.2281 0.0035 -0.0018 -0.0004 0.0254 -0.0012 0.0115 -0.0036 0.0114 0.0008 -0.0008 -0.0065 -0.0167 0.0032 ( 52.90%) 0.7273* C 3 s( 24.49%)p 3.08( 75.38%)d 0.01( 0.13%) 0.0000 0.4949 -0.0028 0.0049 -0.0011 0.4946 -0.0256 0.0001 0.0003 0.6765 0.0146 0.0058 -0.0016 0.2248 0.0031 0.0026 0.0001 0.0110 0.0032 0.0018 0.0026 0.0227 -0.0040 -0.0214 0.0028 -0.0129 0.0018 13. (1.97321) BD ( 1) C 2- H 17 ( 61.81%) 0.7862* C 2 s( 23.23%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 0.4820 0.0008 -0.0033 0.0002 0.7952 0.0059 -0.0085 -0.0002 -0.0538 -0.0014 -0.0003 0.0004 -0.3624 -0.0170 0.0011 0.0003 -0.0041 -0.0005 -0.0206 -0.0007 0.0029 -0.0004 0.0160 0.0044 -0.0053 -0.0005 ( 38.19%) 0.6180* H 17 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0009 -0.0004 -0.0248 0.0017 0.0103 14. (1.98288) BD ( 1) C 2- H 18 ( 61.06%) 0.7814* C 2 s( 23.39%)p 3.27( 76.50%)d 0.00( 0.10%) 0.0000 0.4835 0.0117 -0.0037 0.0000 0.1024 -0.0217 -0.0016 0.0008 -0.0104 -0.0003 -0.0002 0.0001 0.8683 0.0052 -0.0043 0.0011 0.0003 -0.0001 -0.0024 0.0054 -0.0010 -0.0002 -0.0016 0.0022 0.0312 0.0013 ( 38.94%) 0.6240* H 18 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0022 -0.0003 -0.0054 -0.0004 -0.0274 15. (1.98440) BD ( 1) C 3- C 4 ( 49.49%) 0.7035* C 3 s( 28.94%)p 2.45( 70.88%)d 0.01( 0.18%) 0.0000 0.5376 -0.0200 0.0003 0.0001 -0.7945 0.0253 -0.0069 -0.0009 0.1031 0.0292 0.0050 -0.0009 0.2557 -0.0079 0.0034 0.0005 -0.0136 0.0007 -0.0239 0.0004 0.0108 -0.0035 0.0232 0.0051 -0.0173 0.0009 ( 50.51%) 0.7107* C 4 s( 35.28%)p 1.83( 64.60%)d 0.00( 0.12%) 0.0000 0.5939 -0.0103 0.0072 0.0005 0.7178 0.0035 0.0068 -0.0012 -0.2170 0.0312 0.0015 -0.0007 -0.2868 -0.0180 -0.0022 0.0004 -0.0007 -0.0042 -0.0199 0.0001 -0.0038 0.0065 0.0234 0.0015 -0.0139 0.0003 16. (1.96523) BD ( 1) C 3- H 15 ( 62.75%) 0.7921* C 3 s( 23.31%)p 3.29( 76.61%)d 0.00( 0.08%) 0.0000 0.4827 0.0059 -0.0033 0.0004 0.3453 0.0007 -0.0026 0.0006 -0.7222 -0.0071 0.0072 -0.0002 0.3530 0.0245 -0.0006 -0.0007 -0.0076 -0.0040 0.0071 0.0024 -0.0236 -0.0006 -0.0112 -0.0028 -0.0027 -0.0018 ( 37.25%) 0.6104* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0004 -0.0004 -0.0101 0.0205 -0.0096 17. (1.96757) BD ( 1) C 3- H 16 ( 62.33%) 0.7895* C 3 s( 23.21%)p 3.30( 76.69%)d 0.00( 0.10%) 0.0000 0.4816 0.0133 -0.0017 0.0004 0.0336 -0.0149 -0.0005 0.0007 -0.0878 0.0206 0.0013 -0.0011 -0.8702 -0.0118 0.0026 -0.0005 0.0026 -0.0005 0.0092 -0.0034 -0.0046 0.0040 0.0038 -0.0022 0.0285 0.0043 ( 37.67%) 0.6138* H 16 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0020 -0.0006 -0.0020 0.0039 0.0253 18. (1.98244) BD ( 1) C 4- C 5 ( 49.45%) 0.7032* C 4 s( 36.44%)p 1.74( 63.42%)d 0.00( 0.14%) 0.0000 0.6036 -0.0057 -0.0003 0.0002 -0.5605 0.0148 -0.0036 -0.0007 0.3673 0.0114 0.0095 -0.0001 -0.4297 -0.0019 -0.0025 -0.0018 -0.0209 -0.0031 0.0144 0.0053 -0.0234 0.0031 -0.0074 0.0038 -0.0101 0.0016 ( 50.55%) 0.7110* C 5 s( 29.55%)p 2.38( 70.31%)d 0.01( 0.15%) 0.0000 0.5433 -0.0158 -0.0032 -0.0003 0.4352 -0.0081 0.0061 -0.0008 -0.6428 -0.0359 -0.0021 -0.0031 0.3147 -0.0047 0.0037 0.0005 -0.0204 -0.0058 0.0230 -0.0024 -0.0195 -0.0007 -0.0009 -0.0034 -0.0100 0.0002 19. (1.97912) BD ( 1) C 4- H 14 ( 61.99%) 0.7873* C 4 s( 27.77%)p 2.60( 72.15%)d 0.00( 0.08%) 0.0000 0.5268 0.0136 -0.0068 -0.0005 -0.2093 -0.0093 0.0019 0.0001 -0.2772 0.0040 0.0007 0.0000 0.7750 0.0125 -0.0062 0.0024 -0.0017 0.0063 -0.0087 -0.0026 -0.0036 -0.0054 0.0024 -0.0036 0.0237 0.0032 ( 38.01%) 0.6165* H 14 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0028 -0.0001 0.0084 0.0115 -0.0322 20. (1.74373) BD ( 1) C 5- C 6 ( 53.12%) 0.7288* C 5 s( 17.11%)p 4.83( 82.71%)d 0.01( 0.17%) 0.0000 0.4135 0.0099 0.0062 -0.0009 0.3966 -0.0209 0.0032 -0.0031 0.7626 0.0063 0.0007 -0.0020 0.2961 -0.0135 0.0017 -0.0014 0.0211 0.0007 0.0274 -0.0075 0.0189 -0.0031 0.0080 -0.0045 -0.0034 0.0000 ( 46.88%) 0.6847* C 6 s( 21.69%)p 3.60( 78.17%)d 0.01( 0.14%) 0.0000 0.4656 0.0091 0.0038 -0.0002 -0.4239 0.0167 -0.0090 0.0002 -0.7018 -0.0206 -0.0081 0.0023 -0.3295 0.0045 -0.0006 -0.0002 0.0138 0.0027 0.0094 0.0026 0.0167 -0.0025 -0.0225 0.0069 -0.0167 0.0037 21. (1.97656) BD ( 1) C 5- C 9 ( 53.37%) 0.7305* C 5 s( 30.46%)p 2.28( 69.49%)d 0.00( 0.05%) 0.0000 0.5517 -0.0161 0.0017 -0.0002 -0.8022 -0.0051 -0.0007 0.0009 0.0320 -0.0026 0.0015 -0.0002 0.2216 -0.0338 0.0017 -0.0004 0.0007 -0.0011 -0.0167 -0.0006 -0.0006 0.0012 0.0136 0.0045 -0.0070 -0.0026 ( 46.63%) 0.6829* C 9 s( 29.20%)p 2.42( 70.67%)d 0.00( 0.13%) 0.0000 0.5402 -0.0143 0.0004 -0.0004 0.8108 -0.0089 0.0091 0.0037 -0.0332 -0.0002 -0.0001 -0.0003 -0.2189 0.0111 -0.0013 -0.0018 -0.0024 0.0002 -0.0162 0.0012 0.0011 -0.0004 0.0280 -0.0004 -0.0154 0.0009 22. (1.96063) BD ( 1) C 5- H 13 ( 63.05%) 0.7940* C 5 s( 22.82%)p 3.38( 77.10%)d 0.00( 0.08%) 0.0000 0.4772 0.0214 -0.0045 0.0010 0.0879 -0.0213 -0.0006 -0.0006 0.0345 -0.0012 0.0006 0.0004 -0.8726 0.0117 0.0061 -0.0028 -0.0012 0.0016 -0.0172 0.0024 -0.0012 -0.0007 0.0009 -0.0019 0.0222 0.0051 ( 36.95%) 0.6079* H 13 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0031 0.0008 -0.0029 -0.0016 0.0284 23. (1.98344) BD ( 1) C 6- H 7 ( 61.74%) 0.7858* C 6 s( 25.42%)p 2.93( 74.48%)d 0.00( 0.10%) 0.0000 0.5041 0.0082 -0.0052 -0.0009 -0.0637 0.0071 0.0000 -0.0002 -0.0307 -0.0233 -0.0005 0.0012 0.8598 -0.0026 -0.0046 0.0017 0.0025 -0.0022 -0.0010 -0.0025 -0.0080 0.0038 -0.0003 -0.0009 0.0291 0.0039 ( 38.26%) 0.6185* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0027 -0.0002 0.0017 -0.0038 -0.0313 24. (1.94043) BD ( 1) C 6- H 8 ( 62.72%) 0.7920* C 6 s( 21.24%)p 3.70( 78.67%)d 0.00( 0.08%) 0.0000 0.4609 -0.0021 -0.0036 0.0003 -0.4534 -0.0088 0.0041 0.0009 0.7095 0.0006 -0.0076 0.0005 -0.2783 -0.0161 0.0006 0.0005 -0.0186 -0.0046 0.0141 -0.0014 -0.0141 -0.0009 0.0009 -0.0036 -0.0071 -0.0013 ( 37.28%) 0.6106* H 8 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0019 -0.0004 0.0148 -0.0232 0.0093 25. (1.97885) BD ( 1) C 9- H 10 ( 61.39%) 0.7835* C 9 s( 23.37%)p 3.27( 76.53%)d 0.00( 0.10%) 0.0000 0.4834 0.0029 -0.0004 0.0003 -0.4420 0.0120 0.0021 0.0006 -0.6712 -0.0098 0.0027 0.0012 -0.3450 -0.0090 0.0007 0.0004 0.0160 0.0027 0.0074 0.0025 0.0205 -0.0013 -0.0125 0.0002 -0.0073 -0.0001 ( 38.61%) 0.6213* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0001 -0.0002 0.0123 0.0167 0.0084 26. (1.98792) BD ( 1) C 9- H 11 ( 61.00%) 0.7810* C 9 s( 23.85%)p 3.19( 76.05%)d 0.00( 0.10%) 0.0000 0.4883 0.0055 0.0004 -0.0001 -0.0920 0.0223 0.0005 -0.0005 -0.0331 -0.0016 -0.0002 0.0002 0.8663 0.0039 -0.0006 -0.0002 -0.0006 0.0005 0.0038 -0.0045 -0.0026 0.0002 0.0036 -0.0029 0.0308 0.0014 ( 39.00%) 0.6245* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0009 -0.0003 0.0052 0.0005 -0.0231 27. (1.98668) BD ( 1) C 9- H 12 ( 61.20%) 0.7823* C 9 s( 23.56%)p 3.24( 76.35%)d 0.00( 0.10%) 0.0000 0.4854 0.0032 -0.0005 0.0002 -0.3692 0.0148 0.0020 0.0002 0.7388 0.0102 -0.0025 -0.0008 -0.2845 -0.0077 -0.0001 0.0002 -0.0128 -0.0034 0.0039 0.0026 -0.0189 0.0014 -0.0172 -0.0003 -0.0104 0.0004 ( 38.80%) 0.6229* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0003 -0.0003 0.0113 -0.0185 0.0073 ---------------- non-Lewis ---------------------------------------------------- 28. (0.47168) LV ( 1) C 4 s( 0.39%)p99.99( 99.47%)d 0.38( 0.15%) 0.0000 0.0620 -0.0036 0.0021 -0.0031 0.3528 -0.0071 -0.0011 -0.0019 0.8595 -0.0051 -0.0072 -0.0026 0.3617 -0.0208 -0.0052 -0.0017 0.0105 -0.0012 -0.0040 -0.0017 -0.0044 -0.0014 -0.0228 0.0026 -0.0274 0.0048 29. (0.01111) BD*( 1) C 1- C 2 ( 49.75%) 0.7053* C 1 s( 27.96%)p 2.57( 71.91%)d 0.00( 0.13%) 0.0000 -0.5287 0.0128 -0.0018 0.0001 -0.4356 0.0306 -0.0022 -0.0010 0.6876 0.0067 0.0070 -0.0015 -0.2354 -0.0012 -0.0025 0.0000 0.0163 0.0033 -0.0051 -0.0024 0.0202 -0.0042 0.0175 -0.0023 0.0157 -0.0025 ( 50.25%) -0.7089* C 2 s( 29.33%)p 2.41( 70.54%)d 0.00( 0.13%) 0.0000 -0.5414 0.0105 -0.0036 -0.0003 0.3928 0.0241 0.0080 -0.0011 -0.6993 0.0238 -0.0052 -0.0014 0.2467 -0.0055 0.0017 0.0009 0.0248 -0.0015 -0.0149 0.0051 0.0130 0.0002 0.0051 0.0039 0.0156 -0.0034 30. (0.01032) BD*( 1) C 1- C 6 ( 50.78%) 0.7126* C 1 s( 27.78%)p 2.59( 72.08%)d 0.00( 0.14%) 0.0000 -0.5269 0.0152 -0.0011 0.0002 0.8077 -0.0133 0.0076 -0.0014 0.0182 0.0278 0.0019 -0.0017 -0.2591 0.0032 -0.0026 -0.0002 -0.0077 0.0023 0.0213 -0.0020 0.0056 -0.0036 -0.0231 -0.0024 0.0156 -0.0024 ( 49.22%) -0.7016* C 6 s( 31.50%)p 2.17( 68.37%)d 0.00( 0.13%) 0.0000 -0.5610 0.0151 -0.0059 -0.0010 -0.7800 0.0080 -0.0077 -0.0008 -0.0281 0.0359 0.0034 -0.0016 0.2704 -0.0035 0.0029 0.0006 0.0055 -0.0029 0.0205 -0.0015 -0.0057 0.0041 -0.0236 -0.0011 0.0137 -0.0020 31. (0.01091) BD*( 1) C 1- H 19 ( 37.94%) 0.6159* C 1 s( 21.80%)p 3.58( 78.11%)d 0.00( 0.08%) 0.0000 -0.4669 -0.0082 0.0030 -0.0003 -0.3930 -0.0030 0.0034 -0.0005 -0.7197 -0.0078 0.0067 -0.0009 -0.3290 -0.0188 0.0011 0.0004 -0.0135 -0.0036 -0.0093 -0.0003 -0.0199 0.0004 0.0104 0.0020 0.0053 0.0011 ( 62.06%) -0.7878* H 19 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0008 0.0005 0.0116 0.0207 0.0078 32. (0.01513) BD*( 1) C 1- H 20 ( 38.82%) 0.6231* C 1 s( 22.44%)p 3.45( 77.46%)d 0.00( 0.10%) 0.0000 -0.4735 -0.0168 0.0000 0.0000 -0.0255 0.0105 0.0010 -0.0007 -0.0798 0.0147 0.0007 -0.0007 0.8759 0.0110 -0.0035 0.0015 0.0013 -0.0019 -0.0047 0.0029 -0.0026 0.0045 -0.0013 0.0016 -0.0296 -0.0027 ( 61.18%) -0.7822* H 20 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0019 0.0004 0.0020 0.0042 -0.0246 33. (0.01598) BD*( 1) C 2- C 3 ( 52.90%) 0.7273* C 2 s( 23.94%)p 3.17( 75.93%)d 0.01( 0.13%) 0.0000 0.4893 -0.0044 0.0044 -0.0006 -0.4480 -0.0260 -0.0068 0.0013 -0.7109 0.0205 -0.0066 0.0001 -0.2281 0.0035 -0.0018 -0.0004 0.0254 -0.0012 0.0115 -0.0036 0.0114 0.0008 -0.0008 -0.0065 -0.0167 0.0032 ( 47.10%) -0.6863* C 3 s( 24.49%)p 3.08( 75.38%)d 0.01( 0.13%) 0.0000 0.4949 -0.0028 0.0049 -0.0011 0.4946 -0.0256 0.0001 0.0003 0.6765 0.0146 0.0058 -0.0016 0.2248 0.0031 0.0026 0.0001 0.0110 0.0032 0.0018 0.0026 0.0227 -0.0040 -0.0214 0.0028 -0.0129 0.0018 34. (0.01024) BD*( 1) C 2- H 17 ( 38.19%) 0.6180* C 2 s( 23.23%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 -0.4820 -0.0008 0.0033 -0.0002 -0.7952 -0.0059 0.0085 0.0002 0.0538 0.0014 0.0003 -0.0004 0.3624 0.0170 -0.0011 -0.0003 0.0041 0.0005 0.0206 0.0007 -0.0029 0.0004 -0.0160 -0.0044 0.0053 0.0005 ( 61.81%) -0.7862* H 17 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0009 0.0004 0.0248 -0.0017 -0.0103 35. (0.01368) BD*( 1) C 2- H 18 ( 38.94%) 0.6240* C 2 s( 23.39%)p 3.27( 76.50%)d 0.00( 0.10%) 0.0000 -0.4835 -0.0117 0.0037 0.0000 -0.1024 0.0217 0.0016 -0.0008 0.0104 0.0003 0.0002 -0.0001 -0.8683 -0.0052 0.0043 -0.0011 -0.0003 0.0001 0.0024 -0.0054 0.0010 0.0002 0.0016 -0.0022 -0.0312 -0.0013 ( 61.06%) -0.7814* H 18 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0022 0.0003 0.0054 0.0004 0.0274 36. (0.01151) BD*( 1) C 3- C 4 ( 50.51%) 0.7107* C 3 s( 28.94%)p 2.45( 70.88%)d 0.01( 0.18%) 0.0000 -0.5376 0.0200 -0.0003 -0.0001 0.7945 -0.0253 0.0069 0.0009 -0.1031 -0.0292 -0.0050 0.0009 -0.2557 0.0079 -0.0034 -0.0005 0.0136 -0.0007 0.0239 -0.0004 -0.0108 0.0035 -0.0232 -0.0051 0.0173 -0.0009 ( 49.49%) -0.7035* C 4 s( 35.28%)p 1.83( 64.60%)d 0.00( 0.12%) 0.0000 -0.5939 0.0103 -0.0072 -0.0005 -0.7178 -0.0035 -0.0068 0.0012 0.2170 -0.0312 -0.0015 0.0007 0.2868 0.0180 0.0022 -0.0004 0.0007 0.0042 0.0199 -0.0001 0.0038 -0.0065 -0.0234 -0.0015 0.0139 -0.0003 37. (0.00951) BD*( 1) C 3- H 15 ( 37.25%) 0.6104* C 3 s( 23.31%)p 3.29( 76.61%)d 0.00( 0.08%) 0.0000 -0.4827 -0.0059 0.0033 -0.0004 -0.3453 -0.0007 0.0026 -0.0006 0.7222 0.0071 -0.0072 0.0002 -0.3530 -0.0245 0.0006 0.0007 0.0076 0.0040 -0.0071 -0.0024 0.0236 0.0006 0.0112 0.0028 0.0027 0.0018 ( 62.75%) -0.7921* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0004 0.0004 0.0101 -0.0205 0.0096 38. (0.01498) BD*( 1) C 3- H 16 ( 37.67%) 0.6138* C 3 s( 23.21%)p 3.30( 76.69%)d 0.00( 0.10%) 0.0000 -0.4816 -0.0133 0.0017 -0.0004 -0.0336 0.0149 0.0005 -0.0007 0.0878 -0.0206 -0.0013 0.0011 0.8702 0.0118 -0.0026 0.0005 -0.0026 0.0005 -0.0092 0.0034 0.0046 -0.0040 -0.0038 0.0022 -0.0285 -0.0043 ( 62.33%) -0.7895* H 16 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0020 0.0006 0.0020 -0.0039 -0.0253 39. (0.02013) BD*( 1) C 4- C 5 ( 50.55%) 0.7110* C 4 s( 36.44%)p 1.74( 63.42%)d 0.00( 0.14%) 0.0000 0.6036 -0.0057 -0.0003 0.0002 -0.5605 0.0148 -0.0036 -0.0007 0.3673 0.0114 0.0095 -0.0001 -0.4297 -0.0019 -0.0025 -0.0018 -0.0209 -0.0031 0.0144 0.0053 -0.0234 0.0031 -0.0074 0.0038 -0.0101 0.0016 ( 49.45%) -0.7032* C 5 s( 29.55%)p 2.38( 70.31%)d 0.01( 0.15%) 0.0000 0.5433 -0.0158 -0.0032 -0.0003 0.4352 -0.0081 0.0061 -0.0008 -0.6428 -0.0359 -0.0021 -0.0031 0.3147 -0.0047 0.0037 0.0005 -0.0204 -0.0058 0.0230 -0.0024 -0.0195 -0.0007 -0.0009 -0.0034 -0.0100 0.0002 40. (0.01775) BD*( 1) C 4- H 14 ( 38.01%) 0.6165* C 4 s( 27.77%)p 2.60( 72.15%)d 0.00( 0.08%) 0.0000 -0.5268 -0.0136 0.0068 0.0005 0.2093 0.0093 -0.0019 -0.0001 0.2772 -0.0040 -0.0007 0.0000 -0.7750 -0.0125 0.0062 -0.0024 0.0017 -0.0063 0.0087 0.0026 0.0036 0.0054 -0.0024 0.0036 -0.0237 -0.0032 ( 61.99%) -0.7873* H 14 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0028 0.0001 -0.0084 -0.0115 0.0322 41. (0.03443) BD*( 1) C 5- C 6 ( 46.88%) 0.6847* C 5 s( 17.11%)p 4.83( 82.71%)d 0.01( 0.17%) 0.0000 -0.4135 -0.0099 -0.0062 0.0009 -0.3966 0.0209 -0.0032 0.0031 -0.7626 -0.0063 -0.0007 0.0020 -0.2961 0.0135 -0.0017 0.0014 -0.0211 -0.0007 -0.0274 0.0075 -0.0189 0.0031 -0.0080 0.0045 0.0034 0.0000 ( 53.12%) -0.7288* C 6 s( 21.69%)p 3.60( 78.17%)d 0.01( 0.14%) 0.0000 -0.4656 -0.0091 -0.0038 0.0002 0.4239 -0.0167 0.0090 -0.0002 0.7018 0.0206 0.0081 -0.0023 0.3295 -0.0045 0.0006 0.0002 -0.0138 -0.0027 -0.0094 -0.0026 -0.0167 0.0025 0.0225 -0.0069 0.0167 -0.0037 42. (0.01108) BD*( 1) C 5- C 9 ( 46.63%) 0.6829* C 5 s( 30.46%)p 2.28( 69.49%)d 0.00( 0.05%) 0.0000 -0.5517 0.0161 -0.0017 0.0002 0.8022 0.0051 0.0007 -0.0009 -0.0320 0.0026 -0.0015 0.0002 -0.2216 0.0338 -0.0017 0.0004 -0.0007 0.0011 0.0167 0.0006 0.0006 -0.0012 -0.0136 -0.0045 0.0070 0.0026 ( 53.37%) -0.7305* C 9 s( 29.20%)p 2.42( 70.67%)d 0.00( 0.13%) 0.0000 -0.5402 0.0143 -0.0004 0.0004 -0.8108 0.0089 -0.0091 -0.0037 0.0332 0.0002 0.0001 0.0003 0.2189 -0.0111 0.0013 0.0018 0.0024 -0.0002 0.0162 -0.0012 -0.0011 0.0004 -0.0280 0.0004 0.0154 -0.0009 43. (0.02452) BD*( 1) C 5- H 13 ( 36.95%) 0.6079* C 5 s( 22.82%)p 3.38( 77.10%)d 0.00( 0.08%) 0.0000 -0.4772 -0.0214 0.0045 -0.0010 -0.0879 0.0213 0.0006 0.0006 -0.0345 0.0012 -0.0006 -0.0004 0.8726 -0.0117 -0.0061 0.0028 0.0012 -0.0016 0.0172 -0.0024 0.0012 0.0007 -0.0009 0.0019 -0.0222 -0.0051 ( 63.05%) -0.7940* H 13 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0031 -0.0008 0.0029 0.0016 -0.0284 44. (0.01467) BD*( 1) C 6- H 7 ( 38.26%) 0.6185* C 6 s( 25.42%)p 2.93( 74.48%)d 0.00( 0.10%) 0.0000 -0.5041 -0.0082 0.0052 0.0009 0.0637 -0.0071 0.0000 0.0002 0.0307 0.0233 0.0005 -0.0012 -0.8598 0.0026 0.0046 -0.0017 -0.0025 0.0022 0.0010 0.0025 0.0080 -0.0038 0.0003 0.0009 -0.0291 -0.0039 ( 61.74%) -0.7858* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0027 0.0002 -0.0017 0.0038 0.0313 45. (0.01268) BD*( 1) C 6- H 8 ( 37.28%) 0.6106* C 6 s( 21.24%)p 3.70( 78.67%)d 0.00( 0.08%) 0.0000 -0.4609 0.0021 0.0036 -0.0003 0.4534 0.0088 -0.0041 -0.0009 -0.7095 -0.0006 0.0076 -0.0005 0.2783 0.0161 -0.0006 -0.0005 0.0186 0.0046 -0.0141 0.0014 0.0141 0.0009 -0.0009 0.0036 0.0071 0.0013 ( 62.72%) -0.7920* H 8 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0019 0.0004 -0.0148 0.0232 -0.0093 46. (0.00464) BD*( 1) C 9- H 10 ( 38.61%) 0.6213* C 9 s( 23.37%)p 3.27( 76.53%)d 0.00( 0.10%) 0.0000 -0.4834 -0.0029 0.0004 -0.0003 0.4420 -0.0120 -0.0021 -0.0006 0.6712 0.0098 -0.0027 -0.0012 0.3450 0.0090 -0.0007 -0.0004 -0.0160 -0.0027 -0.0074 -0.0025 -0.0205 0.0013 0.0125 -0.0002 0.0073 0.0001 ( 61.39%) -0.7835* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0001 0.0002 -0.0123 -0.0167 -0.0084 47. (0.00545) BD*( 1) C 9- H 11 ( 39.00%) 0.6245* C 9 s( 23.85%)p 3.19( 76.05%)d 0.00( 0.10%) 0.0000 -0.4883 -0.0055 -0.0004 0.0001 0.0920 -0.0223 -0.0005 0.0005 0.0331 0.0016 0.0002 -0.0002 -0.8663 -0.0039 0.0006 0.0002 0.0006 -0.0005 -0.0038 0.0045 0.0026 -0.0002 -0.0036 0.0029 -0.0308 -0.0014 ( 61.00%) -0.7810* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0009 0.0003 -0.0052 -0.0005 0.0231 48. (0.00442) BD*( 1) C 9- H 12 ( 38.80%) 0.6229* C 9 s( 23.56%)p 3.24( 76.35%)d 0.00( 0.10%) 0.0000 -0.4854 -0.0032 0.0005 -0.0002 0.3692 -0.0148 -0.0020 -0.0002 -0.7388 -0.0102 0.0025 0.0008 0.2845 0.0077 0.0001 -0.0002 0.0128 0.0034 -0.0039 -0.0026 0.0189 -0.0014 0.0172 0.0003 0.0104 -0.0004 ( 61.20%) -0.7823* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0003 0.0003 -0.0113 0.0185 -0.0073 49. (0.00392) RY ( 1) C 1 s( 4.59%)p19.11( 87.70%)d 1.68( 7.71%) 0.0000 -0.0073 0.2043 0.0631 -0.0113 0.0082 -0.2773 0.0258 -0.0200 0.0145 -0.4081 0.0653 -0.0382 0.0289 -0.7868 -0.0721 -0.0383 -0.0977 0.0441 0.0413 -0.0799 0.0298 -0.1156 0.0795 -0.0287 0.1752 0.0733 50. (0.00142) RY ( 2) C 1 s( 3.01%)p24.76( 74.43%)d 7.51( 22.56%) 0.0000 0.0207 0.1712 0.0181 -0.0022 -0.0171 0.1494 0.0219 0.0457 -0.0193 0.7722 0.0069 0.0407 0.0061 -0.3460 -0.0280 -0.0176 0.1666 0.2537 0.0881 -0.1555 0.1383 -0.1577 -0.0928 -0.1671 0.0361 0.1404 51. (0.00078) RY ( 3) C 1 s( 0.06%)p99.99( 89.78%)d99.99( 10.16%) 0.0000 -0.0063 0.0175 0.0105 -0.0124 -0.0206 -0.8476 -0.0927 0.2429 0.0155 0.2840 -0.0096 -0.1088 -0.0003 0.1261 0.0495 -0.0121 -0.0006 -0.0293 -0.1148 -0.1703 -0.0081 0.1829 0.1000 0.1115 -0.0332 -0.0381 52. (0.00032) RY ( 4) C 1 s( 8.49%)p 5.83( 49.46%)d 4.96( 42.05%) 0.0000 -0.0021 -0.0532 0.2862 0.0118 -0.0202 -0.0238 0.5659 0.1297 0.0151 -0.0243 -0.3427 -0.1670 -0.0051 -0.0461 -0.0091 0.0903 -0.1181 -0.1725 0.1033 -0.1774 -0.1354 0.1842 -0.4812 -0.1951 -0.1100 0.0266 53. (0.00025) RY ( 5) C 1 s( 48.18%)p 0.59( 28.26%)d 0.49( 23.56%) 0.0000 0.0000 -0.0007 0.6938 0.0219 0.0136 0.0508 -0.2590 -0.2650 -0.0029 -0.0005 0.1434 -0.1472 -0.0078 -0.0846 0.0469 0.3015 0.3809 -0.0566 -0.1055 -0.0359 -0.0350 0.1894 0.0604 0.0481 -0.1628 -0.0734 54. (0.00024) RY ( 6) C 1 s( 14.44%)p 1.08( 15.54%)d 4.85( 70.02%) 0.0000 0.0009 0.3040 0.2278 0.0085 -0.0150 -0.0918 0.1630 0.2292 -0.0072 -0.0115 0.0227 -0.2076 0.0060 0.1308 -0.0410 0.0711 0.0544 0.2102 0.0900 0.5515 0.0931 -0.3885 -0.1928 0.3690 0.0429 -0.0778 55. (0.00013) RY ( 7) C 1 s( 25.35%)p 1.14( 28.82%)d 1.81( 45.82%) 0.0000 0.0014 0.4984 -0.0668 0.0260 -0.0097 -0.0485 0.2274 -0.0798 -0.0223 -0.1708 0.3134 0.0435 0.0056 0.2602 0.1533 0.0819 0.1114 -0.0756 0.2929 -0.3140 0.4162 -0.0304 0.0776 -0.1879 -0.1905 -0.0626 56. (0.00007) RY ( 8) C 1 s( 37.44%)p 1.02( 38.13%)d 0.65( 24.43%) 57. (0.00004) RY ( 9) C 1 s( 8.10%)p 3.24( 26.23%)d 8.10( 65.66%) 58. (0.00002) RY (10) C 1 s( 0.88%)p16.03( 14.17%)d96.12( 84.95%) 59. (0.00002) RY (11) C 1 s( 6.75%)p 4.25( 28.67%)d 9.57( 64.58%) 60. (0.00001) RY (12) C 1 s( 6.39%)p 3.61( 23.06%)d11.04( 70.55%) 61. (0.00001) RY (13) C 1 s( 9.85%)p 4.42( 43.50%)d 4.74( 46.65%) 62. (0.00000) RY (14) C 1 s( 8.57%)p 4.48( 38.38%)d 6.19( 53.05%) 63. (0.00000) RY (15) C 1 s( 5.62%)p 7.95( 44.74%)d 8.83( 49.64%) 64. (0.00000) RY (16) C 1 s( 10.09%)p 4.52( 45.59%)d 4.39( 44.32%) 65. (0.00000) RY (17) C 1 s( 3.46%)p 7.76( 26.83%)d20.16( 69.71%) 66. (0.00000) RY (18) C 1 s( 11.87%)p 2.21( 26.19%)d 5.22( 61.94%) 67. (0.00000) RY (19) C 1 s( 53.12%)p 0.48( 25.67%)d 0.40( 21.21%) 68. (0.00000) RY (20) C 1 s( 3.28%)p11.41( 37.44%)d18.07( 59.28%) 69. (0.00000) RY (21) C 1 s( 10.27%)p 6.07( 62.32%)d 2.67( 27.41%) 70. (0.00000) RY (22) C 1 s( 20.20%)p 2.25( 45.52%)d 1.70( 34.28%) 71. (0.00396) RY ( 1) C 2 s( 7.52%)p11.60( 87.19%)d 0.70( 5.30%) 0.0000 -0.0196 0.2730 0.0166 -0.0035 0.0249 -0.6949 0.1102 -0.0366 0.0010 -0.0038 -0.0101 0.0054 -0.0226 0.6075 0.0574 0.0435 0.0118 0.0149 0.0211 0.0831 0.0093 -0.0343 -0.1091 -0.0655 0.1630 0.0345 72. (0.00109) RY ( 2) C 2 s( 5.93%)p10.48( 62.12%)d 5.39( 31.95%) 0.0000 0.0223 0.2372 0.0503 -0.0037 -0.0200 0.5747 0.0926 0.0147 -0.0054 -0.0433 0.0864 0.0108 -0.0107 0.5105 0.1027 0.0312 -0.0844 -0.0132 -0.1367 0.2740 -0.0211 -0.0214 0.2256 0.3347 0.1872 0.1399 73. (0.00045) RY ( 3) C 2 s( 0.16%)p99.99( 85.50%)d87.24( 14.34%) 0.0000 -0.0035 -0.0231 0.0202 0.0263 -0.0013 -0.0348 0.0937 -0.0212 -0.0360 -0.8187 0.1766 0.3712 0.0009 -0.0581 -0.0108 -0.0232 -0.2912 0.1019 -0.0004 -0.0097 0.1185 0.1507 -0.0863 0.0028 0.0240 -0.0575 74. (0.00033) RY ( 4) C 2 s( 17.57%)p 2.86( 50.19%)d 1.84( 32.24%) 0.0000 -0.0013 0.3391 0.2462 0.0095 -0.0016 -0.0673 0.0570 -0.0608 -0.0146 0.2382 0.6270 -0.0013 -0.0010 -0.1932 -0.0108 -0.0544 -0.3884 -0.2425 0.0555 -0.0805 -0.3073 0.0498 -0.0414 0.0311 -0.0428 -0.0416 75. (0.00027) RY ( 5) C 2 s( 41.19%)p 0.46( 18.75%)d 0.97( 40.06%) 0.0000 -0.0009 0.3748 0.5208 0.0127 -0.0008 0.0159 0.0433 -0.1760 0.0126 -0.1224 -0.2638 -0.0442 0.0093 -0.0281 0.0688 -0.2492 0.2192 -0.0880 0.0141 -0.1933 0.1491 0.2384 0.3953 -0.1589 -0.2051 -0.0681 76. (0.00017) RY ( 6) C 2 s( 4.37%)p 1.48( 6.46%)d20.41( 89.17%) 0.0000 -0.0039 -0.0857 0.1902 0.0126 0.0002 -0.0188 -0.0789 -0.0709 -0.0106 -0.0304 0.0133 0.1413 0.0092 0.0539 0.1038 -0.1343 -0.1309 0.4265 -0.0632 -0.0809 -0.2548 -0.7168 0.2526 -0.1514 -0.1275 -0.0205 77. (0.00013) RY ( 7) C 2 s( 5.80%)p 9.12( 52.88%)d 7.12( 41.31%) 0.0000 0.0089 0.1969 -0.1257 0.0581 -0.0234 -0.0815 0.6010 -0.0573 0.0066 -0.0031 -0.0858 -0.1468 -0.0110 -0.3385 0.0803 -0.0841 0.0399 0.0424 -0.5368 0.1783 0.0692 -0.1690 -0.0471 0.0519 0.1357 -0.1819 78. (0.00005) RY ( 8) C 2 s( 15.18%)p 0.84( 12.69%)d 4.75( 72.13%) 79. (0.00003) RY ( 9) C 2 s( 3.15%)p12.03( 37.93%)d18.69( 58.92%) 80. (0.00001) RY (10) C 2 s( 4.61%)p 7.18( 33.13%)d13.49( 62.26%) 81. (0.00000) RY (11) C 2 s( 49.28%)p 0.27( 13.52%)d 0.75( 37.20%) 82. (0.00001) RY (12) C 2 s( 3.04%)p10.10( 30.73%)d21.78( 66.23%) 83. (0.00000) RY (13) C 2 s( 22.84%)p 1.35( 30.86%)d 2.03( 46.29%) 84. (0.00000) RY (14) C 2 s( 0.14%)p99.99( 46.56%)d99.99( 53.30%) 85. (0.00000) RY (15) C 2 s( 4.88%)p 9.09( 44.31%)d10.42( 50.81%) 86. (0.00000) RY (16) C 2 s( 12.42%)p 4.63( 57.51%)d 2.42( 30.07%) 87. (0.00000) RY (17) C 2 s( 3.97%)p11.21( 44.48%)d12.99( 51.55%) 88. (0.00000) RY (18) C 2 s( 3.94%)p 9.48( 37.34%)d14.90( 58.72%) 89. (0.00000) RY (19) C 2 s( 13.33%)p 2.22( 29.58%)d 4.28( 57.09%) 90. (0.00000) RY (20) C 2 s( 23.83%)p 0.76( 18.02%)d 2.44( 58.15%) 91. (0.00000) RY (21) C 2 s( 53.50%)p 0.55( 29.60%)d 0.32( 16.90%) 92. (0.00000) RY (22) C 2 s( 3.45%)p20.60( 70.96%)d 7.43( 25.60%) 93. (0.00677) RY ( 1) C 3 s( 1.14%)p82.61( 94.43%)d 3.87( 4.42%) 0.0000 -0.0135 0.1054 0.0092 -0.0069 0.0107 -0.2591 0.0118 -0.0234 -0.0227 0.5507 -0.0531 0.0254 0.0289 -0.7521 -0.0436 -0.0292 -0.0123 0.0652 0.0971 -0.1147 0.0320 0.0345 0.0497 0.0073 0.0827 0.0753 94. (0.00081) RY ( 2) C 3 s( 2.86%)p27.15( 77.61%)d 6.83( 19.53%) 0.0000 -0.0081 0.1482 -0.0774 -0.0236 -0.0187 -0.7619 -0.1220 0.2294 -0.0060 0.0953 -0.0233 0.0530 0.0078 0.3231 0.0589 -0.0862 0.1773 0.0581 -0.1921 0.0694 -0.0660 -0.0295 0.3052 0.1252 -0.0099 -0.0674 95. (0.00068) RY ( 3) C 3 s( 25.92%)p 1.88( 48.64%)d 0.98( 25.45%) 0.0000 0.0177 0.5047 0.0606 -0.0206 -0.0382 -0.2281 0.2463 0.2574 0.0126 -0.5059 0.0481 0.0247 0.0167 -0.1848 -0.0626 -0.0923 -0.0217 -0.1732 0.1356 -0.1180 -0.0741 0.1600 -0.2859 -0.1860 0.1383 0.1585 96. (0.00041) RY ( 4) C 3 s( 11.73%)p 1.63( 19.13%)d 5.89( 69.14%) 0.0000 -0.0012 0.3205 0.1208 0.0035 0.0040 0.2414 -0.0122 -0.0275 0.0079 0.2465 -0.1744 0.0987 0.0144 0.0998 -0.1347 -0.0526 0.1441 -0.3633 -0.1237 0.4675 0.0009 0.3091 0.0440 0.1562 0.4081 -0.1280 97. (0.00030) RY ( 5) C 3 s( 38.48%)p 0.34( 13.05%)d 1.26( 48.47%) 0.0000 -0.0085 0.1044 0.6103 0.0367 0.0008 -0.0611 -0.1231 0.0860 -0.0179 0.0580 0.1503 0.2231 -0.0132 -0.0048 -0.0274 0.1648 -0.1807 -0.0559 -0.3618 -0.0501 0.2638 -0.2691 -0.3213 0.2295 -0.1309 -0.0235 98. (0.00023) RY ( 6) C 3 s( 16.53%)p 3.03( 50.15%)d 2.02( 33.32%) 0.0000 -0.0055 0.3144 0.2556 0.0333 -0.0083 0.1097 0.4157 0.0452 0.0083 0.3638 0.0042 0.1529 0.0023 0.3222 0.0874 0.2175 0.0405 0.1214 0.4109 -0.1624 -0.1692 -0.0857 0.1171 -0.1557 -0.1739 -0.1319 99. (0.00012) RY ( 7) C 3 s( 4.40%)p 9.49( 41.79%)d12.22( 53.81%) 0.0000 -0.0032 -0.0846 0.1827 -0.0589 0.0011 0.0371 0.1769 0.0491 -0.0190 0.0002 0.5696 -0.1940 -0.0027 -0.0944 -0.0466 -0.0967 0.5517 0.0271 -0.0543 0.2073 0.3099 0.0333 0.1318 -0.2560 -0.0833 -0.0065 100. (0.00010) RY ( 8) C 3 s( 18.94%)p 1.61( 30.50%)d 2.67( 50.56%) 0.0000 -0.0036 0.4351 -0.0076 -0.0046 0.0237 0.2553 -0.3874 0.0556 0.0064 0.0445 0.1155 -0.1644 0.0035 0.0772 -0.0090 -0.1940 -0.2813 0.0137 -0.1063 -0.2648 0.2327 -0.0713 0.4495 -0.2510 0.0432 0.1370 101. (0.00004) RY ( 9) C 3 s( 4.63%)p 2.84( 13.13%)d17.78( 82.24%) 102. (0.00003) RY (10) C 3 s( 9.59%)p 3.27( 31.34%)d 6.16( 59.06%) 103. (0.00002) RY (11) C 3 s( 22.26%)p 1.04( 23.10%)d 2.45( 54.64%) 104. (0.00001) RY (12) C 3 s( 7.54%)p 9.40( 70.89%)d 2.86( 21.56%) 105. (0.00000) RY (13) C 3 s( 4.04%)p 9.77( 39.47%)d13.99( 56.50%) 106. (0.00000) RY (14) C 3 s( 26.42%)p 1.55( 41.05%)d 1.23( 32.53%) 107. (0.00000) RY (15) C 3 s( 4.80%)p 6.31( 30.32%)d13.50( 64.87%) 108. (0.00000) RY (16) C 3 s( 1.35%)p63.23( 85.62%)d 9.62( 13.03%) 109. (0.00000) RY (17) C 3 s( 57.79%)p 0.35( 20.21%)d 0.38( 22.00%) 110. (0.00000) RY (18) C 3 s( 12.71%)p 5.75( 73.01%)d 1.12( 14.28%) 111. (0.00000) RY (19) C 3 s( 7.66%)p 2.57( 19.72%)d 9.48( 72.62%) 112. (0.00000) RY (20) C 3 s( 3.31%)p 2.58( 8.55%)d26.64( 88.14%) 113. (0.00000) RY (21) C 3 s( 4.31%)p 7.48( 32.23%)d14.72( 63.46%) 114. (0.00000) RY (22) C 3 s( 13.63%)p 2.68( 36.49%)d 3.66( 49.88%) 115. (0.00443) RY ( 1) C 4 s( 9.12%)p 9.00( 82.08%)d 0.97( 8.80%) 0.0000 0.0146 0.2969 -0.0519 0.0088 0.0162 -0.5440 0.0143 -0.0029 0.0191 -0.0637 -0.1263 0.0158 -0.0274 0.7083 0.0347 0.0149 0.0470 0.1143 0.0059 -0.0310 0.0984 -0.1498 -0.0123 -0.0978 0.1058 0.1369 116. (0.00131) RY ( 2) C 4 s( 2.49%)p32.18( 80.12%)d 6.99( 17.39%) 0.0000 -0.0081 -0.1090 0.1136 -0.0062 -0.0181 -0.7477 0.1435 0.0463 -0.0112 0.1624 0.1224 -0.0741 0.0002 -0.4144 0.0084 -0.0190 0.1299 -0.0485 0.0501 0.2833 -0.2424 0.0054 0.0394 0.0430 -0.0980 -0.0113 117. (0.00102) RY ( 3) C 4 s( 36.25%)p 0.97( 35.07%)d 0.79( 28.68%) 0.0000 0.0108 0.2817 0.5320 0.0031 0.0037 0.0801 -0.0009 -0.0680 -0.0166 -0.4843 0.2786 0.0161 -0.0022 0.0898 0.1086 -0.0839 0.2416 -0.1763 -0.1133 0.0180 -0.2521 0.1372 -0.2361 0.0700 -0.1988 0.0411 118. (0.00077) RY ( 4) C 4 s( 29.80%)p 1.53( 45.63%)d 0.82( 24.58%) 0.0000 -0.0147 0.2915 0.4611 -0.0131 -0.0190 0.1891 0.3438 0.0868 0.0164 0.4796 -0.2431 0.0178 0.0085 0.0448 0.0494 -0.0139 0.1741 0.0680 -0.0478 -0.0188 0.0027 -0.0132 0.4303 0.1292 -0.0548 0.0562 119. (0.00055) RY ( 5) C 4 s( 9.29%)p 4.18( 38.80%)d 5.59( 51.91%) 0.0000 -0.0167 0.2862 0.1034 0.0025 0.0082 -0.0005 -0.1833 0.0900 -0.0087 0.5716 0.1072 0.0156 0.0062 0.0627 -0.0424 -0.0435 -0.3704 -0.2631 -0.0278 -0.0029 -0.0820 0.0834 -0.5296 -0.0878 -0.0272 -0.0968 120. (0.00025) RY ( 6) C 4 s( 3.94%)p 6.52( 25.70%)d17.84( 70.36%) 0.0000 0.0130 0.1746 0.0786 0.0509 0.0124 -0.0373 -0.3297 0.0566 0.0046 -0.0938 -0.2462 0.1065 -0.0035 -0.0285 -0.1857 -0.1655 0.1962 -0.2277 0.4598 0.1262 0.0762 0.0344 0.0774 0.2744 0.3013 -0.4548 121. (0.00018) RY ( 7) C 4 s( 1.51%)p15.90( 23.95%)d49.48( 74.55%) 0.0000 0.0054 0.0968 -0.0576 -0.0485 0.0042 -0.0768 0.0968 0.2089 -0.0005 -0.0003 -0.0722 -0.2600 -0.0090 -0.1655 0.1922 0.2082 0.2113 0.0231 0.2615 -0.6682 -0.1804 0.2309 -0.1419 -0.1032 0.2576 0.0485 122. (0.00014) RY ( 8) C 4 s( 30.40%)p 0.63( 19.01%)d 1.66( 50.59%) 0.0000 -0.0061 0.4160 -0.3581 -0.0523 0.0147 0.1661 -0.0743 -0.1288 -0.0045 0.0713 0.2920 0.0427 0.0037 -0.0724 0.0879 0.1869 0.0772 -0.0465 0.4131 0.1545 -0.2568 -0.3147 0.1350 0.1013 -0.1211 0.3084 123. (0.00009) RY ( 9) C 4 s( 7.62%)p 1.88( 14.29%)d10.25( 78.09%) 124. (0.00008) RY (10) C 4 s( 15.65%)p 1.09( 17.13%)d 4.29( 67.22%) 125. (0.00003) RY (11) C 4 s( 5.57%)p 2.82( 15.68%)d14.14( 78.75%) 126. (0.00002) RY (12) C 4 s( 10.21%)p 3.70( 37.81%)d 5.09( 51.98%) 127. (0.00001) RY (13) C 4 s( 9.76%)p 2.55( 24.89%)d 6.70( 65.35%) 128. (0.00001) RY (14) C 4 s( 4.26%)p 9.95( 42.34%)d12.55( 53.40%) 129. (0.00000) RY (15) C 4 s( 18.54%)p 2.70( 50.12%)d 1.69( 31.34%) 130. (0.00000) RY (16) C 4 s( 8.99%)p 5.81( 52.28%)d 4.31( 38.72%) 131. (0.00000) RY (17) C 4 s( 16.80%)p 2.47( 41.44%)d 2.49( 41.76%) 132. (0.00000) RY (18) C 4 s( 2.31%)p28.22( 65.20%)d14.06( 32.49%) 133. (0.00000) RY (19) C 4 s( 5.20%)p 7.66( 39.81%)d10.57( 54.99%) 134. (0.00000) RY (20) C 4 s( 67.29%)p 0.33( 22.35%)d 0.15( 10.36%) 135. (0.00000) RY (21) C 4 s( 3.63%)p18.29( 66.46%)d 8.23( 29.91%) 136. (0.00000) RY (22) C 4 s( 1.49%)p40.41( 60.21%)d25.71( 38.30%) 137. (0.00738) RY ( 1) C 5 s( 7.10%)p12.38( 87.88%)d 0.71( 5.02%) 0.0000 0.0012 0.2654 -0.0218 -0.0082 -0.0227 -0.6059 -0.0759 0.0428 -0.0083 0.0115 0.0224 0.0006 0.0332 0.7057 -0.0400 -0.0458 -0.0248 0.0577 -0.0436 0.0396 0.0695 -0.0869 -0.0080 -0.0939 0.0979 0.1094 138. (0.00126) RY ( 2) C 5 s( 0.13%)p99.99( 86.21%)d99.99( 13.67%) 0.0000 0.0147 0.0152 0.0266 0.0113 -0.0065 0.5838 -0.0351 0.1234 0.0170 -0.5128 -0.0298 -0.0807 0.0057 0.4708 -0.1111 -0.0067 0.1017 -0.0483 -0.0790 -0.1993 0.0862 0.0540 0.1885 -0.0139 0.1763 0.0292 139. (0.00092) RY ( 3) C 5 s( 11.45%)p 3.71( 42.45%)d 4.03( 46.10%) 0.0000 -0.0183 0.0296 0.3364 0.0090 -0.0065 -0.2216 0.0366 -0.0325 -0.0202 -0.3779 0.4206 -0.0571 -0.0143 -0.2000 0.0651 0.0717 0.3928 0.1963 0.2439 0.0926 0.3090 -0.2010 0.2004 0.1433 -0.0040 -0.0589 140. (0.00081) RY ( 4) C 5 s( 16.99%)p 3.50( 59.49%)d 1.38( 23.53%) 0.0000 0.0199 0.4089 0.0441 -0.0186 0.0106 0.3264 -0.0972 -0.0469 -0.0302 0.5673 0.3209 0.1778 0.0184 0.0043 -0.0671 -0.1198 0.0758 0.1906 -0.1205 -0.1556 0.1352 -0.2174 0.2426 0.0097 0.1202 0.1246 141. (0.00055) RY ( 5) C 5 s( 46.15%)p 0.19( 8.98%)d 0.97( 44.87%) 0.0000 -0.0007 0.2574 0.6286 0.0074 -0.0069 -0.0498 0.1138 -0.0635 -0.0063 0.0909 -0.1427 0.1512 0.0028 -0.0056 -0.1302 0.0422 0.0203 -0.4921 0.1593 -0.0680 -0.2090 0.2061 0.0298 0.1658 0.2385 -0.0686 142. (0.00040) RY ( 6) C 5 s( 0.83%)p86.80( 71.82%)d33.06( 27.36%) 0.0000 -0.0036 0.0637 -0.0469 0.0448 0.0183 -0.1054 -0.8107 -0.0170 -0.0030 -0.1118 0.0105 0.0328 0.0117 -0.1868 0.0172 0.0102 0.0763 -0.1823 -0.3463 0.1589 0.0524 0.2226 0.1303 0.0848 0.1095 -0.0291 143. (0.00032) RY ( 7) C 5 s( 52.46%)p 0.26( 13.52%)d 0.65( 34.02%) 0.0000 0.0048 -0.4432 0.5719 0.0332 0.0115 0.0023 -0.1878 -0.1712 0.0066 0.1094 -0.0240 -0.0558 -0.0065 0.1245 0.0017 0.1981 -0.1275 0.1590 -0.3032 -0.2062 -0.0300 -0.2316 -0.0204 -0.2764 -0.1805 0.0187 144. (0.00022) RY ( 8) C 5 s( 0.62%)p40.72( 25.40%)d99.99( 73.98%) 0.0000 -0.0001 0.0775 -0.0089 -0.0125 -0.0014 -0.0853 0.0207 -0.3068 -0.0020 -0.1538 0.1396 0.0725 0.0099 -0.1172 -0.2338 -0.1878 0.1201 0.3389 -0.1392 -0.3802 -0.0482 0.2953 -0.5089 -0.0683 0.2855 -0.1088 145. (0.00011) RY ( 9) C 5 s( 21.36%)p 0.95( 20.27%)d 2.73( 58.37%) 0.0000 0.0002 0.4350 0.1557 0.0134 -0.0004 0.0608 -0.0115 0.3194 0.0113 -0.2057 0.0967 -0.0558 0.0066 -0.1166 0.1512 0.0735 -0.5321 0.0045 -0.1722 -0.0442 0.1819 -0.1870 -0.3277 0.0640 -0.1398 -0.2643 146. (0.00009) RY (10) C 5 s( 0.33%)p99.90( 32.73%)d99.99( 66.94%) 147. (0.00004) RY (11) C 5 s( 6.80%)p 6.89( 46.85%)d 6.81( 46.35%) 148. (0.00003) RY (12) C 5 s( 7.76%)p 1.19( 9.27%)d10.69( 82.97%) 149. (0.00001) RY (13) C 5 s( 8.18%)p 2.82( 23.09%)d 8.40( 68.73%) 150. (0.00000) RY (14) C 5 s( 3.25%)p 8.44( 27.44%)d21.32( 69.31%) 151. (0.00000) RY (15) C 5 s( 1.30%)p29.09( 37.92%)d46.61( 60.77%) 152. (0.00000) RY (16) C 5 s( 24.19%)p 1.31( 31.58%)d 1.83( 44.23%) 153. (0.00000) RY (17) C 5 s( 1.17%)p31.44( 36.68%)d53.27( 62.15%) 154. (0.00000) RY (18) C 5 s( 32.86%)p 0.79( 26.06%)d 1.25( 41.08%) 155. (0.00000) RY (19) C 5 s( 0.58%)p99.99( 80.05%)d33.41( 19.37%) 156. (0.00000) RY (20) C 5 s( 21.36%)p 2.71( 57.86%)d 0.97( 20.77%) 157. (0.00000) RY (21) C 5 s( 18.64%)p 3.11( 57.93%)d 1.26( 23.43%) 158. (0.00000) RY (22) C 5 s( 16.56%)p 1.02( 16.91%)d 4.02( 66.54%) 159. (0.00357) RY ( 1) C 6 s( 13.50%)p 6.03( 81.38%)d 0.38( 5.12%) 0.0000 -0.0215 0.3659 -0.0160 0.0198 -0.0076 0.2197 -0.1041 0.0179 0.0265 -0.6354 0.1043 -0.0360 -0.0139 0.5749 0.0740 0.0389 0.1024 0.0401 0.0167 -0.0787 -0.0163 0.0250 0.0246 0.0131 0.1620 0.0689 160. (0.00200) RY ( 2) C 6 s( 15.82%)p 4.69( 74.25%)d 0.63( 9.93%) 0.0000 0.0117 0.3971 0.0180 0.0080 0.0014 -0.7938 0.0575 0.0111 -0.0166 0.1702 0.1171 0.0189 -0.0020 0.2479 0.0617 -0.0174 -0.2132 -0.1391 0.0010 0.0310 -0.0574 0.1061 -0.0860 -0.0576 0.0660 0.0621 161. (0.00075) RY ( 3) C 6 s( 8.96%)p 4.89( 43.87%)d 5.26( 47.17%) 0.0000 -0.0164 0.2520 0.1607 0.0076 0.0101 -0.2104 -0.2791 -0.0171 0.0185 -0.3517 -0.2188 -0.0378 0.0132 -0.3555 -0.0226 -0.1253 0.1129 0.1892 0.0886 0.3046 0.1869 -0.1674 -0.3398 0.2584 -0.2359 -0.1472 162. (0.00041) RY ( 4) C 6 s( 46.24%)p 0.61( 28.13%)d 0.55( 25.63%) 0.0000 0.0037 0.5606 0.3833 -0.0344 0.0043 0.3620 0.2321 -0.0514 -0.0022 0.1718 0.0998 -0.0797 0.0004 -0.1942 0.0727 -0.0704 -0.2294 -0.2240 -0.2055 -0.0216 -0.1197 -0.0550 0.1272 0.2392 -0.1383 0.0301 163. (0.00035) RY ( 5) C 6 s( 2.42%)p21.31( 51.57%)d19.02( 46.01%) 0.0000 0.0172 0.1338 -0.0551 0.0544 0.0254 0.1886 -0.2720 -0.2381 0.0141 0.4119 -0.2938 -0.0534 0.0036 0.2941 0.0556 -0.0154 -0.0053 0.1050 -0.0513 -0.3361 -0.0092 -0.1918 -0.5312 -0.0660 -0.0810 0.0596 164. (0.00021) RY ( 6) C 6 s( 16.34%)p 3.01( 49.19%)d 2.11( 34.47%) 0.0000 -0.0091 -0.1830 0.3602 -0.0097 -0.0191 -0.0255 0.4268 0.2240 0.0050 -0.0841 -0.4004 0.0742 0.0151 0.2872 0.0389 -0.0367 -0.2450 0.1803 -0.2414 0.1037 0.3590 -0.1119 -0.0306 -0.1711 -0.1043 0.0244 165. (0.00017) RY ( 7) C 6 s( 4.67%)p 4.68( 21.86%)d15.72( 73.47%) 0.0000 -0.0039 -0.0390 0.2122 0.0135 0.0012 -0.0314 -0.2042 0.2375 -0.0157 -0.1120 0.2302 0.0780 0.0034 -0.1295 0.0418 -0.1705 -0.4464 0.3271 0.2809 -0.4301 -0.1650 -0.2376 0.0870 -0.2092 -0.0349 -0.1683 166. (0.00008) RY ( 8) C 6 s( 6.56%)p 3.43( 22.51%)d10.81( 70.93%) 167. (0.00005) RY ( 9) C 6 s( 10.25%)p 2.74( 28.09%)d 6.02( 61.66%) 168. (0.00004) RY (10) C 6 s( 21.80%)p 0.52( 11.39%)d 3.06( 66.81%) 169. (0.00003) RY (11) C 6 s( 6.98%)p 6.56( 45.82%)d 6.76( 47.20%) 170. (0.00001) RY (12) C 6 s( 5.31%)p 6.81( 36.18%)d11.01( 58.51%) 171. (0.00001) RY (13) C 6 s( 14.83%)p 1.78( 26.35%)d 3.97( 58.82%) 172. (0.00001) RY (14) C 6 s( 27.09%)p 1.58( 42.88%)d 1.11( 30.03%) 173. (0.00001) RY (15) C 6 s( 8.10%)p 4.52( 36.63%)d 6.83( 55.27%) 174. (0.00000) RY (16) C 6 s( 10.83%)p 4.71( 50.96%)d 3.53( 38.21%) 175. (0.00000) RY (17) C 6 s( 2.15%)p37.18( 79.84%)d 8.39( 18.02%) 176. (0.00000) RY (18) C 6 s( 20.54%)p 2.43( 50.01%)d 1.43( 29.46%) 177. (0.00000) RY (19) C 6 s( 2.98%)p 7.53( 22.47%)d24.99( 74.55%) 178. (0.00000) RY (20) C 6 s( 29.39%)p 0.93( 27.40%)d 1.47( 43.21%) 179. (0.00000) RY (21) C 6 s( 9.95%)p 3.09( 30.75%)d 5.96( 59.30%) 180. (0.00000) RY (22) C 6 s( 15.42%)p 2.52( 38.80%)d 2.97( 45.78%) 181. (0.00088) RY ( 1) H 7 s( 99.13%)p 0.01( 0.87%) 0.0030 0.9957 -0.0006 -0.0802 -0.0457 0.0112 182. (0.00008) RY ( 2) H 7 s( 51.30%)p 0.95( 48.70%) 183. (0.00005) RY ( 3) H 7 s( 1.48%)p66.43( 98.52%) 184. (0.00003) RY ( 4) H 7 s( 13.12%)p 6.62( 86.88%) 185. (0.00002) RY ( 5) H 7 s( 35.06%)p 1.85( 64.94%) 186. (0.00061) RY ( 1) H 8 s( 97.02%)p 0.03( 2.98%) 0.0048 0.9850 0.0021 -0.0924 0.1086 0.0970 187. (0.00016) RY ( 2) H 8 s( 32.90%)p 2.04( 67.10%) -0.0024 -0.0273 0.5729 0.6005 0.4202 0.3658 188. (0.00011) RY ( 3) H 8 s( 39.05%)p 1.56( 60.95%) -0.0140 0.0243 0.6243 -0.2686 -0.6874 0.2546 189. (0.00002) RY ( 4) H 8 s( 24.38%)p 3.10( 75.62%) 190. (0.00002) RY ( 5) H 8 s( 6.74%)p13.84( 93.26%) 191. (0.00275) RY ( 1) C 9 s( 2.06%)p45.33( 93.38%)d 2.21( 4.56%) 0.0000 -0.0054 0.1432 -0.0079 -0.0016 0.0015 0.3065 -0.0347 0.0160 0.0117 -0.6905 0.0003 -0.0006 -0.0118 0.5995 0.0445 0.0017 0.0848 0.0793 0.0616 -0.1485 0.0118 -0.0086 -0.0069 -0.0045 0.0474 0.0609 192. (0.00240) RY ( 2) C 9 s( 1.99%)p46.35( 92.35%)d 2.84( 5.66%) 0.0000 -0.0049 0.1375 -0.0311 -0.0045 -0.0003 0.3232 -0.0321 0.0275 -0.0143 0.6899 -0.0053 0.0333 -0.0117 0.5821 0.0255 0.0187 -0.1644 -0.0720 0.0108 -0.1244 -0.0096 0.0054 -0.0145 -0.0401 0.0692 0.0453 193. (0.00028) RY ( 3) C 9 s( 8.87%)p 6.11( 54.19%)d 4.17( 36.94%) 0.0000 -0.0115 0.2945 -0.0269 -0.0329 0.0052 0.5215 0.2055 -0.2996 -0.0015 -0.0428 -0.0086 0.0038 -0.0063 -0.2449 -0.2143 0.1733 -0.0352 -0.0154 -0.5563 0.2081 0.0259 -0.0127 0.0943 0.0077 0.0488 0.0547 194. (0.00012) RY ( 4) C 9 s( 26.05%)p 1.22( 31.71%)d 1.62( 42.24%) 0.0000 -0.0005 0.3240 0.3942 0.0117 0.0228 0.1858 -0.2920 0.3824 -0.0017 0.0055 -0.0212 -0.0441 0.0065 -0.0831 0.1570 -0.1284 0.0804 -0.1399 -0.0213 0.3287 0.0243 -0.0033 -0.3963 0.2861 -0.1449 -0.1655 195. (0.00008) RY ( 5) C 9 s( 8.95%)p 3.97( 35.48%)d 6.21( 55.57%) 196. (0.00005) RY ( 6) C 9 s( 26.26%)p 1.62( 42.68%)d 1.18( 31.06%) 197. (0.00003) RY ( 7) C 9 s( 6.97%)p 2.21( 15.43%)d11.13( 77.59%) 198. (0.00001) RY ( 8) C 9 s( 34.00%)p 0.84( 28.53%)d 1.10( 37.47%) 199. (0.00001) RY ( 9) C 9 s( 8.58%)p 2.59( 22.24%)d 8.06( 69.18%) 200. (0.00000) RY (10) C 9 s( 28.67%)p 1.00( 28.62%)d 1.49( 42.71%) 201. (0.00000) RY (11) C 9 s( 10.91%)p 3.13( 34.10%)d 5.04( 54.99%) 202. (0.00000) RY (12) C 9 s( 12.59%)p 3.79( 47.72%)d 3.15( 39.69%) 203. (0.00000) RY (13) C 9 s( 4.59%)p 8.33( 38.24%)d12.46( 57.17%) 204. (0.00000) RY (14) C 9 s( 11.79%)p 2.90( 34.23%)d 4.58( 53.98%) 205. (0.00000) RY (15) C 9 s( 42.13%)p 0.85( 35.90%)d 0.52( 21.98%) 206. (0.00000) RY (16) C 9 s( 6.18%)p 8.39( 51.86%)d 6.79( 41.96%) 207. (0.00000) RY (17) C 9 s( 12.80%)p 2.63( 33.69%)d 4.18( 53.51%) 208. (0.00000) RY (18) C 9 s( 2.62%)p18.06( 47.31%)d19.11( 50.07%) 209. (0.00000) RY (19) C 9 s( 19.70%)p 2.34( 46.12%)d 1.74( 34.19%) 210. (0.00000) RY (20) C 9 s( 3.53%)p 6.85( 24.20%)d20.47( 72.27%) 211. (0.00000) RY (21) C 9 s( 6.76%)p 6.78( 45.81%)d 7.02( 47.43%) 212. (0.00000) RY (22) C 9 s( 14.02%)p 1.19( 16.61%)d 4.95( 69.37%) 213. (0.00045) RY ( 1) H 10 s( 93.32%)p 0.07( 6.68%) 0.0053 0.9660 0.0086 -0.2195 -0.1278 -0.0481 214. (0.00010) RY ( 2) H 10 s( 34.35%)p 1.91( 65.65%) 215. (0.00004) RY ( 3) H 10 s( 1.38%)p71.41( 98.62%) 216. (0.00001) RY ( 4) H 10 s( 7.01%)p13.26( 92.99%) 217. (0.00001) RY ( 5) H 10 s( 63.99%)p 0.56( 36.01%) 218. (0.00069) RY ( 1) H 11 s( 97.74%)p 0.02( 2.26%) 0.0042 0.9886 0.0001 -0.0917 -0.0044 0.1190 219. (0.00009) RY ( 2) H 11 s( 35.10%)p 1.85( 64.90%) 220. (0.00004) RY ( 3) H 11 s( 0.04%)p99.99( 99.96%) 221. (0.00004) RY ( 4) H 11 s( 29.16%)p 2.43( 70.84%) 222. (0.00001) RY ( 5) H 11 s( 38.02%)p 1.63( 61.98%) 223. (0.00056) RY ( 1) H 12 s( 96.62%)p 0.03( 3.38%) 0.0043 0.9830 -0.0029 -0.1006 0.1538 -0.0008 224. (0.00009) RY ( 2) H 12 s( 33.30%)p 2.00( 66.70%) 225. (0.00005) RY ( 3) H 12 s( 29.27%)p 2.42( 70.73%) 226. (0.00003) RY ( 4) H 12 s( 17.33%)p 4.77( 82.67%) 227. (0.00001) RY ( 5) H 12 s( 23.53%)p 3.25( 76.47%) 228. (0.00130) RY ( 1) H 13 s( 97.66%)p 0.02( 2.34%) 0.0068 0.9882 0.0057 0.0866 0.0432 -0.1184 229. (0.00013) RY ( 2) H 13 s( 45.94%)p 1.18( 54.06%) 0.0168 -0.1176 0.6673 0.4284 0.1821 -0.5691 230. (0.00009) RY ( 3) H 13 s( 0.10%)p99.99( 99.90%) 231. (0.00007) RY ( 4) H 13 s( 0.32%)p99.99( 99.68%) 232. (0.00002) RY ( 5) H 13 s( 56.06%)p 0.78( 43.94%) 233. (0.00056) RY ( 1) H 14 s( 99.73%)p 0.00( 0.27%) 0.0020 0.9986 0.0019 0.0360 0.0373 -0.0031 234. (0.00023) RY ( 2) H 14 s( 48.48%)p 1.06( 51.52%) -0.0226 -0.0033 0.6959 0.0680 -0.0681 -0.7113 235. (0.00008) RY ( 3) H 14 s( 1.56%)p63.29( 98.44%) 236. (0.00003) RY ( 4) H 14 s( 39.32%)p 1.54( 60.68%) 237. (0.00002) RY ( 5) H 14 s( 11.04%)p 8.06( 88.96%) 238. (0.00092) RY ( 1) H 15 s( 96.27%)p 0.04( 3.73%) 0.0051 0.9811 -0.0031 0.0705 -0.1736 0.0471 239. (0.00009) RY ( 2) H 15 s( 6.15%)p15.25( 93.85%) 240. (0.00008) RY ( 3) H 15 s( 31.47%)p 2.18( 68.53%) 241. (0.00002) RY ( 4) H 15 s( 58.73%)p 0.70( 41.27%) 242. (0.00001) RY ( 5) H 15 s( 7.44%)p12.45( 92.56%) 243. (0.00117) RY ( 1) H 16 s( 98.29%)p 0.02( 1.71%) 0.0053 0.9914 -0.0029 0.0134 -0.0463 -0.1215 244. (0.00010) RY ( 2) H 16 s( 40.51%)p 1.47( 59.49%) 245. (0.00009) RY ( 3) H 16 s( 1.28%)p77.00( 98.72%) 246. (0.00003) RY ( 4) H 16 s( 18.37%)p 4.44( 81.63%) 247. (0.00001) RY ( 5) H 16 s( 41.61%)p 1.40( 58.39%) 248. (0.00069) RY ( 1) H 17 s( 96.65%)p 0.03( 3.35%) 0.0055 0.9831 -0.0010 0.1828 0.0075 -0.0081 249. (0.00011) RY ( 2) H 17 s( 11.90%)p 7.40( 88.10%) -0.0032 -0.0138 0.3446 0.0535 0.8869 0.3027 250. (0.00008) RY ( 3) H 17 s( 37.15%)p 1.69( 62.85%) 251. (0.00002) RY ( 4) H 17 s( 11.70%)p 7.54( 88.30%) 252. (0.00001) RY ( 5) H 17 s( 42.67%)p 1.34( 57.33%) 253. (0.00102) RY ( 1) H 18 s( 99.02%)p 0.01( 0.98%) 0.0046 0.9951 -0.0005 0.0536 -0.0265 0.0788 254. (0.00008) RY ( 2) H 18 s( 4.86%)p19.59( 95.14%) 255. (0.00007) RY ( 3) H 18 s( 44.06%)p 1.27( 55.94%) 256. (0.00003) RY ( 4) H 18 s( 26.21%)p 2.82( 73.79%) 257. (0.00002) RY ( 5) H 18 s( 25.93%)p 2.86( 74.07%) 258. (0.00090) RY ( 1) H 19 s( 97.13%)p 0.03( 2.87%) 0.0048 0.9855 -0.0013 0.0913 0.1425 0.0074 259. (0.00012) RY ( 2) H 19 s( 7.07%)p13.15( 92.93%) -0.0022 -0.0032 0.2658 0.8066 -0.4807 -0.2180 260. (0.00009) RY ( 3) H 19 s( 43.64%)p 1.29( 56.36%) 261. (0.00002) RY ( 4) H 19 s( 2.80%)p34.67( 97.20%) 262. (0.00001) RY ( 5) H 19 s( 49.43%)p 1.02( 50.57%) 263. (0.00118) RY ( 1) H 20 s( 98.53%)p 0.01( 1.47%) 0.0048 0.9926 -0.0017 0.0095 0.0502 -0.1101 264. (0.00008) RY ( 2) H 20 s( 3.53%)p27.30( 96.47%) 265. (0.00008) RY ( 3) H 20 s( 44.25%)p 1.26( 55.75%) 266. (0.00005) RY ( 4) H 20 s( 14.16%)p 6.06( 85.84%) 267. (0.00002) RY ( 5) H 20 s( 39.59%)p 1.53( 60.41%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. BD ( 1) C 1- C 2 73.0 301.2 73.3 303.1 1.8 107.4 118.6 2.5 9. BD ( 1) C 1- C 6 71.2 181.6 71.7 180.5 1.1 109.1 3.1 1.5 12. BD ( 1) C 2- C 3 105.8 236.8 105.8 238.9 1.9 74.3 54.3 2.5 13. BD ( 1) C 2- H 17 115.0 354.6 114.5 355.8 1.2 -- -- -- 15. BD ( 1) C 3- C 4 70.8 168.5 71.7 172.8 4.3 110.5 343.5 4.8 16. BD ( 1) C 3- H 15 64.2 296.1 65.2 295.3 1.2 -- -- -- 18. BD ( 1) C 4- C 5 117.1 133.7 122.1 145.0 11.0 67.2 304.7 9.3 20. BD ( 1) C 5- C 6 67.7 56.5 70.1 60.7 4.6 113.0 237.3 1.1 22. BD ( 1) C 5- H 13 170.4 28.8 172.7 20.2 2.6 -- -- -- 23. BD ( 1) C 6- H 7 4.0 181.9 4.6 203.0 1.7 -- -- -- 24. BD ( 1) C 6- H 8 110.5 127.7 108.4 123.2 4.8 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. BD ( 1) C 1- C 2 30. BD*( 1) C 1- C 6 0.59 0.93 0.021 8. BD ( 1) C 1- C 2 37. BD*( 1) C 3- H 15 1.19 0.94 0.030 8. BD ( 1) C 1- C 2 45. BD*( 1) C 6- H 8 2.02 0.94 0.039 8. BD ( 1) C 1- C 2 93. RY ( 1) C 3 0.81 1.44 0.030 8. BD ( 1) C 1- C 2 159. RY ( 1) C 6 1.21 1.63 0.040 9. BD ( 1) C 1- C 6 28. LV ( 1) C 4 1.25 0.41 0.020 9. BD ( 1) C 1- C 6 29. BD*( 1) C 1- C 2 0.62 0.94 0.021 9. BD ( 1) C 1- C 6 34. BD*( 1) C 2- H 17 1.64 0.97 0.036 9. BD ( 1) C 1- C 6 42. BD*( 1) C 5- C 9 0.85 0.93 0.025 9. BD ( 1) C 1- C 6 45. BD*( 1) C 6- H 8 0.56 0.96 0.021 9. BD ( 1) C 1- C 6 71. RY ( 1) C 2 1.19 1.41 0.037 9. BD ( 1) C 1- C 6 137. RY ( 1) C 5 0.86 1.61 0.033 10. BD ( 1) C 1- H 19 33. BD*( 1) C 2- C 3 3.25 0.77 0.045 10. BD ( 1) C 1- H 19 41. BD*( 1) C 5- C 6 4.66 0.67 0.050 10. BD ( 1) C 1- H 19 72. RY ( 2) C 2 0.57 1.84 0.029 11. BD ( 1) C 1- H 20 35. BD*( 1) C 2- H 18 2.64 0.87 0.043 11. BD ( 1) C 1- H 20 44. BD*( 1) C 6- H 7 3.17 0.86 0.047 12. BD ( 1) C 2- C 3 28. LV ( 1) C 4 20.78 0.36 0.078 12. BD ( 1) C 2- C 3 31. BD*( 1) C 1- H 19 1.85 0.91 0.037 12. BD ( 1) C 2- C 3 36. BD*( 1) C 3- C 4 0.69 0.94 0.023 12. BD ( 1) C 2- C 3 49. RY ( 1) C 1 0.68 1.38 0.027 12. BD ( 1) C 2- C 3 119. RY ( 5) C 4 0.66 1.99 0.032 13. BD ( 1) C 2- H 17 28. LV ( 1) C 4 1.29 0.33 0.018 13. BD ( 1) C 2- H 17 30. BD*( 1) C 1- C 6 2.49 0.86 0.041 13. BD ( 1) C 2- H 17 36. BD*( 1) C 3- C 4 1.77 0.90 0.036 14. BD ( 1) C 2- H 18 32. BD*( 1) C 1- H 20 2.58 0.88 0.042 14. BD ( 1) C 2- H 18 38. BD*( 1) C 3- H 16 1.87 0.87 0.036 15. BD ( 1) C 3- C 4 28. LV ( 1) C 4 0.51 0.47 0.014 15. BD ( 1) C 3- C 4 33. BD*( 1) C 2- C 3 0.62 0.92 0.021 15. BD ( 1) C 3- C 4 34. BD*( 1) C 2- H 17 1.08 1.03 0.030 15. BD ( 1) C 3- C 4 37. BD*( 1) C 3- H 15 0.57 1.01 0.021 15. BD ( 1) C 3- C 4 39. BD*( 1) C 4- C 5 0.61 1.08 0.023 15. BD ( 1) C 3- C 4 42. BD*( 1) C 5- C 9 2.31 1.00 0.043 15. BD ( 1) C 3- C 4 71. RY ( 1) C 2 0.94 1.47 0.033 15. BD ( 1) C 3- C 4 137. RY ( 1) C 5 2.70 1.67 0.060 16. BD ( 1) C 3- H 15 28. LV ( 1) C 4 3.53 0.34 0.031 16. BD ( 1) C 3- H 15 29. BD*( 1) C 1- C 2 1.89 0.87 0.036 16. BD ( 1) C 3- H 15 39. BD*( 1) C 4- C 5 3.09 0.95 0.048 16. BD ( 1) C 3- H 15 40. BD*( 1) C 4- H 14 0.69 0.89 0.022 16. BD ( 1) C 3- H 15 115. RY ( 1) C 4 0.53 1.51 0.025 17. BD ( 1) C 3- H 16 28. LV ( 1) C 4 3.56 0.34 0.031 17. BD ( 1) C 3- H 16 35. BD*( 1) C 2- H 18 1.95 0.89 0.037 17. BD ( 1) C 3- H 16 40. BD*( 1) C 4- H 14 3.17 0.89 0.047 17. BD ( 1) C 3- H 16 116. RY ( 2) C 4 0.98 1.47 0.034 18. BD ( 1) C 4- C 5 28. LV ( 1) C 4 2.85 0.49 0.033 18. BD ( 1) C 4- C 5 36. BD*( 1) C 3- C 4 0.60 1.06 0.022 18. BD ( 1) C 4- C 5 37. BD*( 1) C 3- H 15 0.74 1.03 0.025 18. BD ( 1) C 4- C 5 42. BD*( 1) C 5- C 9 1.34 1.01 0.033 18. BD ( 1) C 4- C 5 43. BD*( 1) C 5- H 13 0.78 1.04 0.025 18. BD ( 1) C 4- C 5 45. BD*( 1) C 6- H 8 0.96 1.04 0.028 18. BD ( 1) C 4- C 5 48. BD*( 1) C 9- H 12 0.85 1.04 0.026 18. BD ( 1) C 4- C 5 93. RY ( 1) C 3 2.77 1.53 0.058 18. BD ( 1) C 4- C 5 159. RY ( 1) C 6 1.03 1.73 0.038 18. BD ( 1) C 4- C 5 191. RY ( 1) C 9 1.58 1.38 0.042 19. BD ( 1) C 4- H 14 37. BD*( 1) C 3- H 15 0.96 0.93 0.027 19. BD ( 1) C 4- H 14 38. BD*( 1) C 3- H 16 1.98 0.93 0.038 19. BD ( 1) C 4- H 14 42. BD*( 1) C 5- C 9 0.60 0.91 0.021 19. BD ( 1) C 4- H 14 43. BD*( 1) C 5- H 13 3.27 0.94 0.049 19. BD ( 1) C 4- H 14 93. RY ( 1) C 3 1.06 1.43 0.035 19. BD ( 1) C 4- H 14 137. RY ( 1) C 5 1.59 1.59 0.045 20. BD ( 1) C 5- C 6 28. LV ( 1) C 4 60.03 0.32 0.124 20. BD ( 1) C 5- C 6 31. BD*( 1) C 1- H 19 1.66 0.87 0.034 20. BD ( 1) C 5- C 6 39. BD*( 1) C 4- C 5 1.02 0.93 0.028 20. BD ( 1) C 5- C 6 41. BD*( 1) C 5- C 6 0.85 0.67 0.021 20. BD ( 1) C 5- C 6 46. BD*( 1) C 9- H 10 1.96 0.87 0.037 20. BD ( 1) C 5- C 6 49. RY ( 1) C 1 0.81 1.34 0.030 20. BD ( 1) C 5- C 6 118. RY ( 4) C 4 0.79 1.61 0.032 20. BD ( 1) C 5- C 6 192. RY ( 2) C 9 1.60 1.22 0.039 21. BD ( 1) C 5- C 9 30. BD*( 1) C 1- C 6 0.90 0.94 0.026 21. BD ( 1) C 5- C 9 36. BD*( 1) C 3- C 4 2.35 0.98 0.043 21. BD ( 1) C 5- C 9 39. BD*( 1) C 4- C 5 1.05 1.02 0.029 21. BD ( 1) C 5- C 9 115. RY ( 1) C 4 1.66 1.59 0.046 21. BD ( 1) C 5- C 9 160. RY ( 2) C 6 1.11 1.44 0.036 22. BD ( 1) C 5- H 13 28. LV ( 1) C 4 1.97 0.35 0.023 22. BD ( 1) C 5- H 13 40. BD*( 1) C 4- H 14 3.57 0.90 0.050 22. BD ( 1) C 5- H 13 44. BD*( 1) C 6- H 7 1.71 0.89 0.035 22. BD ( 1) C 5- H 13 47. BD*( 1) C 9- H 11 2.19 0.90 0.040 22. BD ( 1) C 5- H 13 115. RY ( 1) C 4 0.84 1.52 0.032 22. BD ( 1) C 5- H 13 117. RY ( 3) C 4 0.73 1.85 0.033 22. BD ( 1) C 5- H 13 152. RY (16) C 5 0.52 7.56 0.056 23. BD ( 1) C 6- H 7 28. LV ( 1) C 4 3.43 0.35 0.031 23. BD ( 1) C 6- H 7 32. BD*( 1) C 1- H 20 2.36 0.90 0.041 23. BD ( 1) C 6- H 7 43. BD*( 1) C 5- H 13 1.02 0.90 0.027 23. BD ( 1) C 6- H 7 49. RY ( 1) C 1 0.58 1.37 0.025 24. BD ( 1) C 6- H 8 28. LV ( 1) C 4 3.44 0.34 0.031 24. BD ( 1) C 6- H 8 29. BD*( 1) C 1- C 2 2.64 0.87 0.043 24. BD ( 1) C 6- H 8 39. BD*( 1) C 4- C 5 0.84 0.95 0.025 24. BD ( 1) C 6- H 8 50. RY ( 2) C 1 0.71 1.66 0.031 25. BD ( 1) C 9- H 10 41. BD*( 1) C 5- C 6 3.92 0.67 0.046 26. BD ( 1) C 9- H 11 43. BD*( 1) C 5- H 13 3.34 0.87 0.048 26. BD ( 1) C 9- H 11 138. RY ( 2) C 5 0.52 1.50 0.025 27. BD ( 1) C 9- H 12 39. BD*( 1) C 4- C 5 3.49 0.93 0.051 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19784 2. CR ( 1) C 2 1.99999 -10.21286 3. CR ( 1) C 3 1.99999 -10.21715 4. CR ( 1) C 4 1.99999 -10.29549 5. CR ( 1) C 5 1.99999 -10.24074 6. CR ( 1) C 6 1.99999 -10.23672 7. CR ( 1) C 9 1.99999 -10.18753 8. BD ( 1) C 1- C 2 1.98161 -0.55722 45(v),159(v),37(v),93(v) 30(g) 9. BD ( 1) C 1- C 6 1.98634 -0.57575 34(v),28(r),71(v),137(v) 42(v),29(g),45(g) 10. BD ( 1) C 1- H 19 1.95237 -0.48120 41(v),33(v),72(v) 11. BD ( 1) C 1- H 20 1.97850 -0.48365 44(v),35(v) 12. BD ( 1) C 2- C 3 1.89176 -0.52648 28(v),31(v),36(g),49(v) 119(v) 13. BD ( 1) C 2- H 17 1.97321 -0.49141 30(v),36(v),28(r) 14. BD ( 1) C 2- H 18 1.98288 -0.49332 32(v),38(v) 15. BD ( 1) C 3- C 4 1.98440 -0.63654 137(v),42(v),34(v),71(v) 33(g),39(g),37(g),28(g) 16. BD ( 1) C 3- H 15 1.96523 -0.50227 28(v),39(v),29(v),40(v) 115(v) 17. BD ( 1) C 3- H 16 1.96757 -0.50286 28(v),40(v),35(v),116(v) 18. BD ( 1) C 4- C 5 1.98244 -0.65462 28(g),93(v),191(v),42(g) 159(v),45(v),48(v),43(g) 37(v),36(g) 19. BD ( 1) C 4- H 14 1.97912 -0.55483 43(v),38(v),137(v),93(v) 37(v),42(v) 20. BD ( 1) C 5- C 6 1.74373 -0.48538 28(v),46(v),31(v),192(v) 39(g),41(g),49(v),118(v) 21. BD ( 1) C 5- C 9 1.97656 -0.57399 36(v),115(v),160(v),39(g) 30(v) 22. BD ( 1) C 5- H 13 1.96063 -0.51089 40(v),47(v),28(v),44(v) 115(v),117(v),152(g) 23. BD ( 1) C 6- H 7 1.98344 -0.51577 28(r),32(v),43(v),49(v) 24. BD ( 1) C 6- H 8 1.94043 -0.50193 28(r),29(v),39(v),50(v) 25. BD ( 1) C 9- H 10 1.97885 -0.48441 41(v) 26. BD ( 1) C 9- H 11 1.98792 -0.48842 43(v),138(v) 27. BD ( 1) C 9- H 12 1.98668 -0.48583 39(v) ------ non-Lewis ---------------------------------- 28. LV ( 1) C 4 0.47168 -0.16154 29. BD*( 1) C 1- C 2 0.01111 0.36482 30. BD*( 1) C 1- C 6 0.01032 0.36813 31. BD*( 1) C 1- H 19 0.01091 0.38181 32. BD*( 1) C 1- H 20 0.01513 0.38485 33. BD*( 1) C 2- C 3 0.01598 0.28559 34. BD*( 1) C 2- H 17 0.01024 0.39660 35. BD*( 1) C 2- H 18 0.01368 0.38765 36. BD*( 1) C 3- C 4 0.01151 0.40995 37. BD*( 1) C 3- H 15 0.00951 0.37804 38. BD*( 1) C 3- H 16 0.01498 0.37222 39. BD*( 1) C 4- C 5 0.02013 0.44712 40. BD*( 1) C 4- H 14 0.01775 0.38597 41. BD*( 1) C 5- C 6 0.03443 0.18621 42. BD*( 1) C 5- C 9 0.01108 0.35914 43. BD*( 1) C 5- H 13 0.02452 0.38055 44. BD*( 1) C 6- H 7 0.01467 0.38054 45. BD*( 1) C 6- H 8 0.01268 0.38612 46. BD*( 1) C 9- H 10 0.00464 0.38783 47. BD*( 1) C 9- H 11 0.00545 0.38506 48. BD*( 1) C 9- H 12 0.00442 0.38815 49. RY ( 1) C 1 0.00392 0.85818 50. RY ( 2) C 1 0.00142 1.15755 51. RY ( 3) C 1 0.00078 1.27636 52. RY ( 4) C 1 0.00032 1.77109 53. RY ( 5) C 1 0.00025 3.63804 54. RY ( 6) C 1 0.00024 2.56477 55. RY ( 7) C 1 0.00013 1.33320 56. RY ( 8) C 1 0.00007 1.53958 57. RY ( 9) C 1 0.00004 2.18592 58. RY (10) C 1 0.00002 2.46712 59. RY (11) C 1 0.00002 2.53697 60. RY (12) C 1 0.00001 1.79673 61. RY (13) C 1 0.00001 3.25532 62. RY (14) C 1 0.00000 2.50142 63. RY (15) C 1 0.00000 1.88928 64. RY (16) C 1 0.00000 2.07072 65. RY (17) C 1 0.00000 3.99430 66. RY (18) C 1 0.00000 2.67726 67. RY (19) C 1 0.00000 13.66433 68. RY (20) C 1 0.00000 3.85221 69. RY (21) C 1 0.00000 4.20288 70. RY (22) C 1 0.00000 3.47054 71. RY ( 1) C 2 0.00396 0.83582 72. RY ( 2) C 2 0.00109 1.36337 73. RY ( 3) C 2 0.00045 1.11730 74. RY ( 4) C 2 0.00033 1.44395 75. RY ( 5) C 2 0.00027 2.44406 76. RY ( 6) C 2 0.00017 3.00646 77. RY ( 7) C 2 0.00013 0.83114 78. RY ( 8) C 2 0.00005 2.52221 79. RY ( 9) C 2 0.00003 1.98733 80. RY (10) C 2 0.00001 2.07557 81. RY (11) C 2 0.00000 1.80257 82. RY (12) C 2 0.00001 2.58603 83. RY (13) C 2 0.00000 1.70798 84. RY (14) C 2 0.00000 2.14283 85. RY (15) C 2 0.00000 2.23026 86. RY (16) C 2 0.00000 5.32045 87. RY (17) C 2 0.00000 1.89568 88. RY (18) C 2 0.00000 1.65862 89. RY (19) C 2 0.00000 2.53506 90. RY (20) C 2 0.00000 7.50096 91. RY (21) C 2 0.00000 13.46644 92. RY (22) C 2 0.00000 3.26484 93. RY ( 1) C 3 0.00677 0.87927 94. RY ( 2) C 3 0.00081 1.48053 95. RY ( 3) C 3 0.00068 1.35495 96. RY ( 4) C 3 0.00041 1.90111 97. RY ( 5) C 3 0.00030 5.00547 98. RY ( 6) C 3 0.00023 1.39082 99. RY ( 7) C 3 0.00012 1.51375 100. RY ( 8) C 3 0.00010 1.55012 101. RY ( 9) C 3 0.00004 2.48023 102. RY (10) C 3 0.00003 1.89281 103. RY (11) C 3 0.00002 3.92000 104. RY (12) C 3 0.00001 2.02810 105. RY (13) C 3 0.00000 2.66124 106. RY (14) C 3 0.00000 2.54302 107. RY (15) C 3 0.00000 3.21203 108. RY (16) C 3 0.00000 3.27920 109. RY (17) C 3 0.00000 8.66191 110. RY (18) C 3 0.00000 4.49167 111. RY (19) C 3 0.00000 4.38604 112. RY (20) C 3 0.00000 3.27389 113. RY (21) C 3 0.00000 2.26807 114. RY (22) C 3 0.00000 1.76192 115. RY ( 1) C 4 0.00443 1.01240 116. RY ( 2) C 4 0.00131 0.97172 117. RY ( 3) C 4 0.00102 1.33867 118. RY ( 4) C 4 0.00077 1.12058 119. RY ( 5) C 4 0.00055 1.46097 120. RY ( 6) C 4 0.00025 2.02242 121. RY ( 7) C 4 0.00018 2.70416 122. RY ( 8) C 4 0.00014 2.36871 123. RY ( 9) C 4 0.00009 2.18049 124. RY (10) C 4 0.00008 1.76904 125. RY (11) C 4 0.00003 1.98580 126. RY (12) C 4 0.00002 2.67662 127. RY (13) C 4 0.00001 2.37317 128. RY (14) C 4 0.00001 2.85181 129. RY (15) C 4 0.00000 5.67980 130. RY (16) C 4 0.00000 2.35359 131. RY (17) C 4 0.00000 5.34138 132. RY (18) C 4 0.00000 2.12648 133. RY (19) C 4 0.00000 3.16548 134. RY (20) C 4 0.00000 13.82948 135. RY (21) C 4 0.00000 2.32438 136. RY (22) C 4 0.00000 2.60031 137. RY ( 1) C 5 0.00738 1.03267 138. RY ( 2) C 5 0.00126 1.01523 139. RY ( 3) C 5 0.00092 2.20770 140. RY ( 4) C 5 0.00081 1.46659 141. RY ( 5) C 5 0.00055 3.58758 142. RY ( 6) C 5 0.00040 1.33751 143. RY ( 7) C 5 0.00032 4.68656 144. RY ( 8) C 5 0.00022 2.63808 145. RY ( 9) C 5 0.00011 1.70073 146. RY (10) C 5 0.00009 2.06367 147. RY (11) C 5 0.00004 1.78953 148. RY (12) C 5 0.00003 2.57463 149. RY (13) C 5 0.00001 2.67510 150. RY (14) C 5 0.00000 1.61109 151. RY (15) C 5 0.00000 2.90254 152. RY (16) C 5 0.00000 7.05188 153. RY (17) C 5 0.00000 2.32372 154. RY (18) C 5 0.00000 5.87483 155. RY (19) C 5 0.00000 2.50345 156. RY (20) C 5 0.00000 4.10310 157. RY (21) C 5 0.00000 1.64990 158. RY (22) C 5 0.00000 4.86411 159. RY ( 1) C 6 0.00357 1.07692 160. RY ( 2) C 6 0.00200 0.86451 161. RY ( 3) C 6 0.00075 1.61540 162. RY ( 4) C 6 0.00041 2.12659 163. RY ( 5) C 6 0.00035 1.53270 164. RY ( 6) C 6 0.00021 2.83508 165. RY ( 7) C 6 0.00017 2.07987 166. RY ( 8) C 6 0.00008 1.71449 167. RY ( 9) C 6 0.00005 2.36431 168. RY (10) C 6 0.00004 5.08616 169. RY (11) C 6 0.00003 2.64286 170. RY (12) C 6 0.00001 2.79252 171. RY (13) C 6 0.00001 2.63014 172. RY (14) C 6 0.00001 5.89011 173. RY (15) C 6 0.00001 2.45971 174. RY (16) C 6 0.00000 2.32831 175. RY (17) C 6 0.00000 2.73957 176. RY (18) C 6 0.00000 1.53055 177. RY (19) C 6 0.00000 3.65202 178. RY (20) C 6 0.00000 5.56901 179. RY (21) C 6 0.00000 3.44873 180. RY (22) C 6 0.00000 4.22532 181. RY ( 1) H 7 0.00088 0.71280 182. RY ( 2) H 7 0.00008 2.33413 183. RY ( 3) H 7 0.00005 2.00373 184. RY ( 4) H 7 0.00003 2.22782 185. RY ( 5) H 7 0.00002 2.07783 186. RY ( 1) H 8 0.00061 0.61234 187. RY ( 2) H 8 0.00016 2.07717 188. RY ( 3) H 8 0.00011 2.39221 189. RY ( 4) H 8 0.00002 2.06496 190. RY ( 5) H 8 0.00002 2.16194 191. RY ( 1) C 9 0.00275 0.72731 192. RY ( 2) C 9 0.00240 0.73159 193. RY ( 3) C 9 0.00028 1.96079 194. RY ( 4) C 9 0.00012 2.17322 195. RY ( 5) C 9 0.00008 1.00180 196. RY ( 6) C 9 0.00005 2.13512 197. RY ( 7) C 9 0.00003 1.61589 198. RY ( 8) C 9 0.00001 1.18654 199. RY ( 9) C 9 0.00001 2.03024 200. RY (10) C 9 0.00000 3.59813 201. RY (11) C 9 0.00000 3.27484 202. RY (12) C 9 0.00000 1.89826 203. RY (13) C 9 0.00000 1.32381 204. RY (14) C 9 0.00000 2.75433 205. RY (15) C 9 0.00000 7.35946 206. RY (16) C 9 0.00000 1.41419 207. RY (17) C 9 0.00000 5.73968 208. RY (18) C 9 0.00000 2.22101 209. RY (19) C 9 0.00000 6.42564 210. RY (20) C 9 0.00000 3.44301 211. RY (21) C 9 0.00000 3.75636 212. RY (22) C 9 0.00000 4.83132 213. RY ( 1) H 10 0.00045 0.58748 214. RY ( 2) H 10 0.00010 2.09924 215. RY ( 3) H 10 0.00004 1.90828 216. RY ( 4) H 10 0.00001 2.43755 217. RY ( 5) H 10 0.00001 2.18716 218. RY ( 1) H 11 0.00069 0.57170 219. RY ( 2) H 11 0.00009 2.09407 220. RY ( 3) H 11 0.00004 1.89195 221. RY ( 4) H 11 0.00004 2.51432 222. RY ( 5) H 11 0.00001 2.11954 223. RY ( 1) H 12 0.00056 0.58184 224. RY ( 2) H 12 0.00009 2.08911 225. RY ( 3) H 12 0.00005 2.30342 226. RY ( 4) H 12 0.00003 2.06826 227. RY ( 5) H 12 0.00001 2.17983 228. RY ( 1) H 13 0.00130 0.58377 229. RY ( 2) H 13 0.00013 2.64749 230. RY ( 3) H 13 0.00009 2.23329 231. RY ( 4) H 13 0.00007 1.96432 232. RY ( 5) H 13 0.00002 2.08312 233. RY ( 1) H 14 0.00056 0.86524 234. RY ( 2) H 14 0.00023 2.46217 235. RY ( 3) H 14 0.00008 2.03991 236. RY ( 4) H 14 0.00003 1.83088 237. RY ( 5) H 14 0.00002 2.01530 238. RY ( 1) H 15 0.00092 0.54445 239. RY ( 2) H 15 0.00009 2.07507 240. RY ( 3) H 15 0.00008 2.28605 241. RY ( 4) H 15 0.00002 2.12948 242. RY ( 5) H 15 0.00001 2.35400 243. RY ( 1) H 16 0.00117 0.63206 244. RY ( 2) H 16 0.00010 2.49853 245. RY ( 3) H 16 0.00009 1.98296 246. RY ( 4) H 16 0.00003 2.23857 247. RY ( 5) H 16 0.00001 2.05915 248. RY ( 1) H 17 0.00069 0.49716 249. RY ( 2) H 17 0.00011 2.05996 250. RY ( 3) H 17 0.00008 2.32279 251. RY ( 4) H 17 0.00002 2.25627 252. RY ( 5) H 17 0.00001 2.20812 253. RY ( 1) H 18 0.00102 0.58345 254. RY ( 2) H 18 0.00008 2.00716 255. RY ( 3) H 18 0.00007 2.36223 256. RY ( 4) H 18 0.00003 2.25944 257. RY ( 5) H 18 0.00002 2.16051 258. RY ( 1) H 19 0.00090 0.54347 259. RY ( 2) H 19 0.00012 2.04849 260. RY ( 3) H 19 0.00009 2.31306 261. RY ( 4) H 19 0.00002 2.38241 262. RY ( 5) H 19 0.00001 2.13002 263. RY ( 1) H 20 0.00118 0.61865 264. RY ( 2) H 20 0.00008 2.04585 265. RY ( 3) H 20 0.00008 2.39387 266. RY ( 4) H 20 0.00005 2.29268 267. RY ( 5) H 20 0.00002 2.10707 ------------------------------- Total Lewis 53.18357 ( 98.4881%) Valence non-Lewis 0.74479 ( 1.3792%) Rydberg non-Lewis 0.07163 ( 0.1327%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 6 initial TOPO matrices: NLS = 1; NBI = 5; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 6/6 0.05034680 6 6 0 84 0 1.321 1.006 2 36/79 0.04827778 37 84 -11 154 0 0.165 0.068 3 38/209 0.04677922 40 154 -22 47 0 0.147 0.041 QPNRT(38/209): D(0)=0.05533100; D(w)=0.04677922; dbmax=0.147; dbrms=0.041 Timing(sec): search=25.36; Gram matrix=2.69; minimize=0.05; other=0.33 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 4. C 0 0 1 0 1 1 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 1 0 0 0 0 1 0 0 0 1 0 0 0 0 6. C 1 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. C 0 0 0 0 1 0 0 0 0 1 1 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 13. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 0 1 1 2. C 1 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. H 0 0 0 8. H 0 0 0 9. C 0 0 0 10. H 0 0 0 11. H 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 17.18 2 9.66 ( C 4- C 6), C 5- C 6 3 8.12 C 4- C 5, ( C 4- C 6) 4 5.98 C 5- C 6, ( C 6- H 8) 5 5.08 C 1- C 6, ( C 1- H 19), C 4- C 5, ( C 4- C 6) 6 4.72 ( C 4- C 6), C 4- H 8, C 5- C 6, ( C 6- H 8) 7 3.16 ( C 1- C 2), ( C 4- C 6), C 5- C 6, C 4 8 2.82 C 3- C 4, ( C 3- H 15), ( C 4- C 6), C 5- C 6 9 2.55 C 3- C 4, ( C 3- H 16), ( C 4- C 6), C 5- C 6 10 2.17 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 6), C 5- C 6 11 2.13 ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- C 6), ( C 5- C 9), C 3 12 2.12 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3- C 4, ( C 4- C 6), C 5- C 6 13 2.12 ( C 3- C 4), C 4- C 5, ( C 4- C 6), C 5- C 6, ( C 5- C 9), C 9 14 2.10 ( C 2- C 3), C 3- C 4, C 4- C 5, ( C 4- C 6), ( C 4- H 14), C 5- C 6, ( C 5- H 13), H 13 15 2.02 C 1- C 6, ( C 1- H 20), C 4- C 5, ( C 4- C 6), ( C 6- H 7), H 20 16 2.02 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 15), ( C 4- C 5), ( C 4- C 6), C 5- C 6, C 5 17 1.87 C 1- C 2, ( C 1- H 20), ( C 2- C 3), ( C 2- H 18), C 3- C 4, ( C 4- C 6), C 5- C 6, H 18 18 1.85 C 1- C 6, ( C 1- H 20), ( C 4- C 6), C 5- C 6, ( C 6- H 7), H 7 19 1.85 C 2- C 4, ( C 2- H 17), ( C 4- C 6), C 5- C 6 20 1.84 ( C 2- C 3), C 3- C 4, C 4- C 5, ( C 4- C 6), ( C 4- H 14), C 5- C 6, ( C 5- H 13), H 14 21 1.80 ( C 2- H 17), ( C 4- C 6), C 4- H 17, C 5- C 6 22 1.78 C 4- C 5, ( C 4- C 6), C 5- C 6, ( C 5- H 13) 23 1.63 C 5- C 6, C 5- C 9, ( C 5- H 13), ( C 6- H 8), ( C 9- H 11), H 13 24 1.61 C 3- C 4, ( C 3- H 16), C 4- C 5, ( C 4- C 6), ( C 4- H 14), H 16 25 1.58 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 6), C 5- C 6, C 5- C 9, ( C 9- H 12), C 4 26 1.56 ( C 1- H 19), ( C 4- C 6), C 5- C 6, C 4 27 1.55 C 5- C 6, C 5- C 9, ( C 5- H 13), ( C 6- H 8), ( C 9- H 11), H 11 28 1.49 C 1- C 2, ( C 1- C 6), ( C 2- H 17), C 4- C 5, ( C 4- C 6), C 6 29 1.34 C 2- C 3, ( C 2- H 18), ( C 3- H 16), ( C 4- C 6), C 5- C 6, H 16 30 1.29 C 3- C 4, ( C 3- H 16), C 4- C 5, ( C 4- C 6), ( C 4- H 14), H 14 31 1.05 C 1- C 2, ( C 1- H 20), ( C 2- C 3), ( C 2- H 18), C 3- C 4, ( C 4- C 6), C 5- C 6, H 20 32 0.73 ( C 4- C 5), ( C 4- C 6), C 5- C 6, C 5- C 9, ( C 9- H 12), C 4 33 0.59 ( C 1- C 2), C 1- C 6, C 4- C 5, ( C 4- C 6) 34 0.41 C 2- C 3, ( C 2- H 18), ( C 3- H 16), ( C 4- C 6), C 5- C 6, H 18 35 0.15 C 4- C 5, ( C 4- C 6), C 5- C 6, ( C 5- C 9) others 0.12 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0504 0.0000 0.0000 0.0000 1.0588 0.0000 0.0000 0.0000 c --- 1.0012 0.0000 0.0000 0.0000 0.9977 0.0000 0.0000 0.0000 i --- 0.0492 0.0000 0.0000 0.0000 0.0612 0.0000 0.0000 0.0000 2. C t 1.0504 0.0000 0.8694 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0012 --- 0.8186 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0492 --- 0.0508 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.8694 0.0213 1.2078 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8186 --- 1.0412 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0508 --- 0.1667 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0185 1.2078 0.0703 1.2819 0.2634 0.0000 0.0472 0.0000 c 0.0000 0.0009 1.0412 --- 1.1367 0.1229 0.0000 0.0142 0.0000 i 0.0000 0.0176 0.1667 --- 0.1452 0.1405 0.0000 0.0330 0.0000 5. C t 0.0000 0.0000 0.0000 1.2819 0.0202 0.6044 0.0000 0.0000 1.0109 c 0.0000 0.0000 0.0000 1.1367 --- 0.5688 0.0000 0.0000 0.9252 i 0.0000 0.0000 0.0000 0.1452 --- 0.0356 0.0000 0.0000 0.0856 6. C t 1.0588 0.0000 0.0000 0.2634 0.6044 0.0149 0.9610 0.8612 0.0000 c 0.9977 0.0000 0.0000 0.1229 0.5688 --- 0.7353 0.6409 0.0000 i 0.0612 0.0000 0.0000 0.1405 0.0356 --- 0.2257 0.2203 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9610 0.0188 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7353 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2257 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0472 0.0000 0.8612 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0142 0.0000 0.6409 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0330 0.0000 0.2203 0.0000 --- 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 1.0109 0.0000 0.0000 0.0000 0.0212 c 0.0000 0.0000 0.0000 0.0000 0.9252 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0856 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7721 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2279 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9682 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7552 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2130 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9769 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7580 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2189 13. H t 0.0000 0.0000 0.0000 0.0000 0.9109 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6731 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2378 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9316 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7082 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2234 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9487 0.0000 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7246 0.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2240 0.0000 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.9531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9487 0.9531 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7246 0.7423 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2240 0.2109 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9516 0.9280 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7090 0.6992 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2426 0.2288 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.9316 0.0000 0.0000 0.0180 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7082 0.0000 0.0000 0.0013 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2234 0.0000 0.0000 0.0166 0.0000 5. C t 0.0000 0.0000 0.0000 0.9109 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6731 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2378 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.0000 0.9682 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7721 0.7552 0.7580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2279 0.2130 0.2189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0313 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0295 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9117 0.9319 c 0.6917 0.7235 i 0.2200 0.2084 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0007 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0307 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9528 3.4141 0.5387 7.9056 2. C 3.8400 3.2876 0.5525 7.6800 3. C 3.9568 3.2680 0.6888 7.9562 4. C 3.7683 3.0254 0.7429 7.6771 5. C 3.8081 3.3039 0.5042 7.6565 6. C 3.7489 3.0657 0.6832 7.5276 7. H 0.9610 0.7353 0.2257 1.9596 8. H 0.9084 0.6551 0.2533 1.8168 9. C 3.9560 3.2106 0.7455 7.9544 10. H 1.0000 0.7721 0.2279 2.0000 11. H 0.9682 0.7552 0.2130 1.9675 12. H 0.9769 0.7580 0.2189 1.9538 13. H 0.9109 0.6731 0.2378 1.8962 14. H 0.9316 0.7082 0.2234 1.9259 15. H 0.9516 0.7090 0.2426 1.9033 16. H 0.9280 0.6992 0.2288 1.9150 17. H 0.9666 0.7260 0.2406 1.9332 18. H 0.9531 0.7423 0.2109 1.9521 19. H 0.9117 0.6917 0.2200 1.8249 20. H 0.9319 0.7235 0.2084 1.9253 $NRTSTR STR ! Wgt=17.18%; rhoNL=1.45265; D(0)=0.07379 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 6 S 4 14 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=9.66%; rhoNL=0.81643; D(0)=0.05533 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=8.12%; rhoNL=1.32132; D(0)=0.07037 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=5.98%; rhoNL=1.46391; D(0)=0.07407 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 6 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=5.08%; rhoNL=1.99699; D(0)=0.08650 BOND S 1 2 D 1 6 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=4.72%; rhoNL=1.96260; D(0)=0.08576 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 8 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=3.16%; rhoNL=2.32493; D(0)=0.09333 LONE 4 1 END BOND S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.82%; rhoNL=1.51627; D(0)=0.07538 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.55%; rhoNL=1.52376; D(0)=0.07557 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 15 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.17%; rhoNL=2.54453; D(0)=0.09764 BOND D 1 2 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.13%; rhoNL=3.16783; D(0)=0.10894 LONE 3 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 15 S 3 16 T 4 5 S 4 14 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.12%; rhoNL=2.24504; D(0)=0.09172 BOND D 1 2 S 1 6 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.12%; rhoNL=2.72020; D(0)=0.10095 LONE 9 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 15 S 3 16 D 4 5 S 4 14 S 5 6 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.10%; rhoNL=3.38541; D(0)=0.11262 LONE 13 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 D 4 5 S 5 6 S 5 9 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.02%; rhoNL=3.17209; D(0)=0.10901 LONE 20 1 END BOND S 1 2 D 1 6 S 1 19 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 9 S 5 13 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.02%; rhoNL=3.21205; D(0)=0.10970 LONE 5 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 T 3 4 S 3 16 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.87%; rhoNL=3.41217; D(0)=0.11306 LONE 18 1 END BOND D 1 2 S 1 6 S 1 19 S 2 17 D 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.85%; rhoNL=2.67875; D(0)=0.10018 LONE 7 1 END BOND S 1 2 D 1 6 S 1 19 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.85%; rhoNL=1.54985; D(0)=0.07621 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 4 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.84%; rhoNL=3.36207; D(0)=0.11223 LONE 14 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 D 4 5 S 5 6 S 5 9 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.80%; rhoNL=2.01709; D(0)=0.08694 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 4 17 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.78%; rhoNL=1.49891; D(0)=0.07495 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 6 S 5 9 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.63%; rhoNL=3.33589; D(0)=0.11179 LONE 13 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 6 S 4 14 S 5 6 D 5 9 S 6 7 S 9 10 S 9 12 END END STR ! Wgt=1.61%; rhoNL=3.17107; D(0)=0.10900 LONE 16 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 15 D 4 5 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.58%; rhoNL=3.42244; D(0)=0.11323 LONE 4 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 S 4 14 S 5 6 D 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 END END STR ! Wgt=1.56%; rhoNL=2.29694; D(0)=0.09277 LONE 4 1 END BOND S 1 2 S 1 6 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.55%; rhoNL=3.29719; D(0)=0.11114 LONE 11 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 6 S 4 14 S 5 6 D 5 9 S 6 7 S 9 10 S 9 12 END END STR ! Wgt=1.49%; rhoNL=3.01266; D(0)=0.10624 LONE 6 1 END BOND D 1 2 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.34%; rhoNL=2.69982; D(0)=0.10058 LONE 16 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 15 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.29%; rhoNL=3.15843; D(0)=0.10878 LONE 14 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 15 D 4 5 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.05%; rhoNL=3.41528; D(0)=0.11312 LONE 20 1 END BOND D 1 2 S 1 6 S 1 19 S 2 17 D 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 5 9 S 5 13 S 6 7 S 6 8 S 9 10 S 9 11 S 9 12 END END $END NBO analysis completed in 30.78 CPU seconds (34 wall seconds) Maximum scratch memory used by NBO was 54681415 words (417.19 MB) Maximum scratch memory used by G16NBO was 117232 words (0.89 MB) Opening RunExU unformatted file "/scratch/webmo-13362/557336/Gau-3948.EUF" Read unf file /scratch/webmo-13362/557336/Gau-3948.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H13(+1) R 2-methylcyclohexylium NAtoms= 20 NBasis= 267 NBsUse= 267 ICharg= 1 Multip= 1 NE= 54 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 NRI=1 N= 20 Recovered energy= -274.436786741 dipole= 0.009702070656 -0.398827212354 0.174440877336 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\29-J an-2021\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF= (PCM,Solvent=Water) Geom=Connectivity\\C7H13(+1) R 2-methylcyclohexyli um\\1,1\C\C,1,1.522338227\C,2,1.590777334,1,108.5890102\C,3,1.45286410 2,2,104.1737616,1,-49.69432193,0\C,4,1.412658418,3,122.7285601,2,75.64 037021,0\C,1,1.51405373,2,110.6845376,3,52.16468658,0\H,6,1.090037703, 1,112.747333,2,62.67866262,0\H,6,1.090917782,1,114.2708601,2,-173.3619 42,0\C,5,1.516960747,6,110.637729,1,-175.0157467,0\H,9,1.090880214,5,1 09.5703605,6,179.0456226,0\H,9,1.090945335,5,111.698616,6,-60.75524003 ,0\H,9,1.08990422,5,110.2375788,6,60.18717736,0\H,5,1.088205657,6,103. 6786008,1,-52.34403983,0\H,4,1.088780771,5,117.6909704,6,90.90167447,0 \H,3,1.088528283,4,112.1033842,5,-166.7445266,0\H,3,1.089758835,4,111. 9741482,5,-40.97838315,0\H,2,1.089477603,1,113.1249167,6,170.7484131,0 \H,2,1.090747512,1,110.9544354,6,-67.53177821,0\H,1,1.094408406,2,109. 5638652,3,171.4056614,0\H,1,1.092147142,2,110.814967,3,-70.6327035,0\\ Version=ES64L-G16RevC.01\State=1-A\HF=-274.4367867\RMSD=9.553e-09\Dipo le=0.1549502,-0.1399522,0.3820873\Quadrupole=0.0787245,-1.4018673,1.32 31428,-1.6970877,-0.5646871,0.8724233\PG=C01 [X(C7H13)]\\@ The archive entry for this job was punched. FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 17 minutes 2.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 28.8 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:48:10 2021.