Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610705/Gau-4450.inp" -scrdir="/scratch/webmo-5066/610705/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4451. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------- C11H14O ------- Symbolic Z-matrix: Charge = 0 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 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 O 7 B7 2 A6 3 D5 0 H 8 B8 7 A7 2 D6 0 C 6 B9 5 A8 4 D7 0 H 10 B10 6 A9 5 D8 0 H 10 B11 6 A10 5 D9 0 H 10 B12 6 A11 5 D10 0 H 5 B13 4 A12 3 D11 0 C 4 B14 3 A13 2 D12 0 C 15 B15 4 A14 3 D13 0 C 16 B16 15 A15 4 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 16 B19 15 A18 4 D17 0 H 15 B20 4 A19 3 D18 0 H 15 B21 4 A20 3 D19 0 H 3 B22 2 A21 7 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.5 B8 1.05 B9 1.54 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.54 B15 1.54 B16 1.309 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 109.47122 A10 109.47122 A11 109.47122 A12 120. A13 120. A14 109.47122 A15 120. A16 120. A17 120. A18 120. A19 109.47122 A20 109.47122 A21 120. A22 109.47122 A23 109.47122 A24 109.47122 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 -60. D10 60. D11 180. D12 180. D13 -180. D14 -60. D15 0. D16 180. D17 120. D18 -60. D19 60. D20 180. D21 -180. D22 -60. D23 60. 9 tetrahedral angles replaced. 9 tetrahedral angles replaced. 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 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 -0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 8 0 -2.532691 0.000000 1.502250 9 1 0 -3.442018 0.000000 2.027250 10 6 0 -2.567332 -0.000000 4.446750 11 1 0 -3.395819 -0.000000 3.738435 12 1 0 -2.625073 -0.889981 5.073407 13 1 0 -2.625073 0.889981 5.073407 14 1 0 0.000000 0.000000 5.479000 15 6 0 2.567332 0.000000 4.446750 16 6 0 2.285929 -0.000000 5.960821 17 6 0 1.609062 0.981750 6.500728 18 1 0 1.244613 1.799250 5.878659 19 1 0 1.409887 0.981750 7.572376 20 1 0 2.650379 -0.817500 6.582891 21 1 0 3.138904 -0.889981 4.183426 22 1 0 3.138904 0.889981 4.183426 23 1 0 2.177621 -0.000000 1.707250 24 1 0 -1.027662 0.000000 -0.363333 25 1 0 0.513831 0.889981 -0.363333 26 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 O 2.944704 2.532973 3.840293 4.349000 3.840293 9 H 3.994650 3.476334 4.681082 4.958100 4.174368 10 C 5.134665 3.878194 4.389000 3.878194 2.567982 11 H 5.050494 4.045331 4.862177 4.629883 3.457575 12 H 5.781223 4.490884 4.862177 4.199105 2.855081 13 H 5.781223 4.490884 4.862177 4.199105 2.855081 14 H 5.479000 3.939000 3.454536 2.184034 1.090000 15 C 5.134665 3.878194 2.567982 1.540000 2.567982 16 C 6.384110 4.976860 3.854969 2.514809 2.774184 17 C 6.768485 5.306764 4.376566 3.013240 2.830603 18 H 6.272559 4.859045 4.048242 2.843558 2.646780 19 H 7.764824 6.272255 5.412821 4.021293 3.617388 20 H 7.143337 5.755307 4.629240 3.334827 3.536378 21 H 5.305265 4.199105 2.855081 2.163046 3.269104 22 H 5.305265 4.199105 2.855081 2.163046 3.269104 23 H 2.767081 2.184034 1.090000 2.184034 3.454536 24 H 1.090000 2.163046 3.457575 4.629883 4.862177 25 H 1.090000 2.163046 2.855081 4.199105 4.862177 26 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 O 2.532973 1.500000 0.000000 9 H 2.756397 2.219797 1.050000 0.000000 10 C 1.540000 2.567982 2.944704 2.572752 0.000000 11 H 2.163046 2.623682 2.396980 1.711809 1.090000 12 H 2.163046 3.269104 3.681544 3.276971 1.090000 13 H 2.163046 3.269104 3.681544 3.276971 1.090000 14 H 2.184034 3.454536 4.714771 4.874635 2.767081 15 C 3.878194 4.389000 5.889000 6.478138 5.134665 16 C 4.195765 5.112823 6.564904 6.948551 5.083951 17 C 4.125496 5.205231 6.565268 6.818303 4.756567 18 H 3.771937 4.746572 6.054608 6.327334 4.451807 19 H 4.809162 6.021286 7.304395 7.433252 5.152829 20 H 4.919315 5.874390 7.303796 7.651109 5.697009 21 H 4.490884 4.862177 6.336226 6.982098 5.781223 22 H 4.490884 4.862177 6.336226 6.982098 5.781223 23 H 3.939000 3.454536 4.714771 5.628742 5.479000 24 H 4.045331 2.623682 2.396980 3.397647 5.050494 25 H 4.490884 3.269104 3.681544 4.706984 5.781223 26 H 4.490884 3.269104 3.681544 4.706984 5.781223 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 14 H 3.815908 2.801353 2.801353 0.000000 15 C 6.005072 5.305265 5.305265 2.767081 0.000000 16 C 6.100923 5.069271 5.069271 2.336156 1.540000 17 C 5.800253 4.844432 4.469180 2.144025 2.470008 18 H 5.417699 4.780676 4.055819 2.223980 2.652782 19 H 6.225572 5.101875 4.747017 2.708106 3.474630 20 H 6.731697 5.487639 5.746688 2.985195 2.288733 21 H 6.610044 5.832280 6.097849 3.510455 1.090000 22 H 6.610044 6.097849 5.832280 3.510455 1.090000 23 H 5.932027 5.932027 5.932027 4.355242 2.767081 24 H 4.736315 5.736021 5.736021 5.932027 6.005072 25 H 5.736021 6.525269 6.277807 5.932027 5.305265 26 H 5.736021 6.277807 6.525269 5.932027 5.305265 16 17 18 19 20 16 C 0.000000 17 C 1.309000 0.000000 18 H 2.080479 1.090000 0.000000 19 H 2.080479 1.090000 1.887935 0.000000 20 H 1.090000 2.080479 3.052786 2.399000 0.000000 21 H 2.163046 3.348684 3.700556 4.240030 2.449763 22 H 2.163046 2.778259 2.699800 3.805641 2.985227 23 H 4.254950 4.925904 4.637721 5.996078 4.966254 24 H 7.139665 7.418321 6.882078 8.359484 7.902298 25 H 6.627770 6.951496 6.350061 7.986665 7.465277 26 H 6.627770 7.198490 6.835823 8.202547 7.267745 21 22 23 24 25 21 H 0.000000 22 H 1.779963 0.000000 23 H 2.801353 2.801353 0.000000 24 H 6.231000 6.231000 3.815908 0.000000 25 H 5.543672 5.250145 2.801353 1.779963 0.000000 26 H 5.250145 5.543672 2.801353 1.779963 1.779963 26 26 H 0.000000 Stoichiometry C11H14O Framework group C1[X(C11H14O)] Deg. of freedom 72 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 2.691924 -2.038144 0.150110 2 6 0 1.482489 -1.091029 0.041296 3 6 0 0.163095 -1.624665 -0.018973 4 6 0 -0.955633 -0.748583 -0.119626 5 6 0 -0.754966 0.661134 -0.160009 6 6 0 0.564428 1.194770 -0.099739 7 6 0 1.683155 0.318688 0.000913 8 8 0 3.072479 0.880608 0.064377 9 1 0 3.220390 1.919711 0.034611 10 6 0 0.781365 2.718788 -0.143397 11 1 0 1.848053 2.935719 -0.086671 12 1 0 0.378736 3.116559 -1.074937 13 1 0 0.270852 3.182776 0.700518 14 1 0 -1.610995 1.331494 -0.237026 15 6 0 -2.382004 -1.325487 -0.184782 16 6 0 -3.397709 -0.172673 -0.289496 17 6 0 -3.464223 0.729025 0.657075 18 1 0 -2.800701 0.663914 1.519397 19 1 0 -4.183131 1.544977 0.582960 20 1 0 -4.061231 -0.107563 -1.151818 21 1 0 -2.473396 -1.970735 -1.058511 22 1 0 -2.581280 -1.904519 0.716945 23 1 0 0.009549 -2.703353 0.011927 24 1 0 3.610390 -1.452168 0.184066 25 1 0 2.606763 -2.633203 1.059369 26 1 0 2.714647 -2.699420 -0.716087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4852717 0.6362663 0.4590908 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 664.2576452555 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 208 RedAO= T EigKep= 4.15D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -502.758614177 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0109 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16118 -10.24540 -10.19759 -10.19572 -10.19247 Alpha occ. eigenvalues -- -10.19019 -10.18869 -10.18457 -10.18445 -10.17644 Alpha occ. eigenvalues -- -10.17278 -10.17090 -0.98436 -0.83996 -0.79640 Alpha occ. eigenvalues -- -0.76903 -0.73865 -0.69255 -0.66823 -0.66759 Alpha occ. eigenvalues -- -0.57320 -0.56636 -0.53940 -0.51563 -0.48317 Alpha occ. eigenvalues -- -0.46077 -0.43622 -0.42543 -0.42038 -0.41841 Alpha occ. eigenvalues -- -0.40883 -0.40217 -0.39292 -0.38491 -0.37157 Alpha occ. eigenvalues -- -0.35569 -0.34969 -0.33726 -0.33141 -0.31167 Alpha occ. eigenvalues -- -0.30057 -0.25300 -0.22617 -0.20755 Alpha virt. eigenvalues -- -0.00569 0.01582 0.02518 0.03379 0.10932 Alpha virt. eigenvalues -- 0.11715 0.12790 0.13278 0.13382 0.14681 Alpha virt. eigenvalues -- 0.15217 0.17217 0.17845 0.18466 0.18936 Alpha virt. eigenvalues -- 0.19214 0.19774 0.21091 0.22602 0.24202 Alpha virt. eigenvalues -- 0.25406 0.27165 0.28792 0.32433 0.34203 Alpha virt. eigenvalues -- 0.34511 0.37388 0.39064 0.45877 0.47423 Alpha virt. eigenvalues -- 0.50621 0.52298 0.53482 0.55156 0.55755 Alpha virt. eigenvalues -- 0.56074 0.56456 0.56972 0.58226 0.59493 Alpha virt. eigenvalues -- 0.60981 0.61564 0.62243 0.64255 0.65690 Alpha virt. eigenvalues -- 0.67055 0.68988 0.69670 0.71494 0.72660 Alpha virt. eigenvalues -- 0.73128 0.74651 0.76748 0.77719 0.78043 Alpha virt. eigenvalues -- 0.79157 0.81551 0.84626 0.85628 0.86251 Alpha virt. eigenvalues -- 0.88041 0.88308 0.89638 0.90664 0.90929 Alpha virt. eigenvalues -- 0.91861 0.93520 0.94086 0.94827 0.95868 Alpha virt. eigenvalues -- 0.97194 0.98849 1.01159 1.01407 1.02951 Alpha virt. eigenvalues -- 1.08835 1.12456 1.13833 1.15080 1.15852 Alpha virt. eigenvalues -- 1.17736 1.20215 1.24006 1.26310 1.30276 Alpha virt. eigenvalues -- 1.32737 1.33881 1.36428 1.37997 1.40233 Alpha virt. eigenvalues -- 1.45163 1.46650 1.48453 1.50504 1.52214 Alpha virt. eigenvalues -- 1.58577 1.61940 1.67909 1.70452 1.73472 Alpha virt. eigenvalues -- 1.76807 1.77116 1.78441 1.81047 1.81969 Alpha virt. eigenvalues -- 1.84715 1.85722 1.86926 1.88921 1.89652 Alpha virt. eigenvalues -- 1.90546 1.90990 1.92891 1.99800 2.02447 Alpha virt. eigenvalues -- 2.03492 2.06629 2.07144 2.12786 2.14105 Alpha virt. eigenvalues -- 2.15326 2.18761 2.20545 2.21915 2.24326 Alpha virt. eigenvalues -- 2.25786 2.26647 2.30178 2.31126 2.32803 Alpha virt. eigenvalues -- 2.33600 2.34672 2.36052 2.36835 2.40656 Alpha virt. eigenvalues -- 2.42702 2.47593 2.48445 2.54143 2.62342 Alpha virt. eigenvalues -- 2.64596 2.69064 2.70276 2.77011 2.79059 Alpha virt. eigenvalues -- 2.79861 2.82657 2.87828 2.90326 3.02280 Alpha virt. eigenvalues -- 3.12360 3.35246 3.98497 4.08879 4.12245 Alpha virt. eigenvalues -- 4.15580 4.21908 4.24174 4.26440 4.30635 Alpha virt. eigenvalues -- 4.37110 4.43308 4.51206 4.75907 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16118 -10.24540 -10.19759 -10.19572 -10.19247 1 1 C 1S -0.00000 -0.00005 0.00372 -0.00003 -0.00005 2 2S -0.00000 -0.00020 0.00013 -0.00007 -0.00007 3 2PX 0.00000 -0.00009 0.00016 0.00002 0.00004 4 2PY -0.00000 0.00006 -0.00021 -0.00003 -0.00001 5 2PZ -0.00000 -0.00001 0.00002 0.00000 0.00000 6 3S -0.00078 0.00321 0.00192 -0.00019 -0.00025 7 3PX 0.00085 -0.00119 -0.00062 0.00002 -0.00013 8 3PY -0.00023 0.00065 0.00131 0.00002 -0.00021 9 3PZ 0.00006 -0.00010 -0.00009 0.00000 -0.00000 10 4XX -0.00003 0.00005 -0.00038 -0.00002 -0.00000 11 4YY 0.00002 0.00001 -0.00025 -0.00001 -0.00004 12 4ZZ 0.00001 -0.00003 -0.00007 -0.00004 -0.00002 13 4XY 0.00004 -0.00004 0.00020 -0.00000 -0.00001 14 4XZ -0.00000 0.00001 -0.00003 0.00000 0.00000 15 4YZ 0.00000 -0.00000 0.00002 -0.00000 0.00000 16 2 C 1S 0.00001 0.00439 0.99276 0.00076 -0.00110 17 2S 0.00011 -0.00054 0.04933 0.00008 0.00003 18 2PX -0.00002 0.00012 -0.00003 -0.00001 0.00001 19 2PY 0.00005 -0.00036 0.00025 -0.00002 0.00000 20 2PZ -0.00000 0.00002 -0.00001 0.00000 -0.00000 21 3S -0.00167 0.01172 -0.01945 -0.00249 -0.00299 22 3PX 0.00204 -0.00598 0.00138 0.00177 0.00172 23 3PY -0.00167 0.00664 -0.00301 -0.00050 -0.00086 24 3PZ 0.00019 -0.00061 0.00020 0.00013 0.00014 25 4XX -0.00000 -0.00028 -0.00904 0.00002 0.00005 26 4YY -0.00007 -0.00034 -0.00899 0.00008 0.00003 27 4ZZ 0.00003 -0.00028 -0.00921 0.00001 0.00004 28 4XY 0.00003 -0.00012 0.00009 0.00002 0.00002 29 4XZ -0.00000 0.00000 0.00001 -0.00000 0.00000 30 4YZ 0.00001 -0.00000 -0.00000 -0.00000 0.00000 31 3 C 1S -0.00000 0.00009 0.01674 -0.00026 0.02751 32 2S -0.00004 0.00030 0.00028 -0.00017 0.00081 33 2PX 0.00003 -0.00009 -0.00031 -0.00000 0.00027 34 2PY 0.00003 -0.00004 -0.00018 -0.00003 -0.00024 35 2PZ 0.00000 -0.00000 -0.00001 0.00000 0.00002 36 3S 0.00151 -0.00740 0.00693 0.00259 0.00702 37 3PX 0.00023 -0.00071 0.00133 0.00067 -0.00099 38 3PY 0.00104 -0.00488 0.00299 0.00155 0.00312 39 3PZ -0.00003 0.00014 -0.00003 -0.00002 -0.00017 40 4XX 0.00000 0.00005 -0.00061 -0.00000 -0.00065 41 4YY 0.00003 0.00000 -0.00039 -0.00001 -0.00055 42 4ZZ 0.00000 0.00008 -0.00036 -0.00006 -0.00047 43 4XY 0.00002 -0.00001 -0.00009 0.00001 0.00015 44 4XZ -0.00000 -0.00000 -0.00001 0.00000 -0.00002 45 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00001 46 4 C 1S 0.00001 -0.00013 0.00068 0.00070 0.99144 47 2S 0.00007 -0.00036 0.00013 0.00010 0.04927 48 2PX 0.00001 -0.00005 -0.00002 -0.00001 -0.00000 49 2PY 0.00000 -0.00002 -0.00000 -0.00000 0.00001 50 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 51 3S -0.00145 0.00651 -0.00313 -0.00269 -0.01900 52 3PX -0.00086 0.00412 -0.00184 -0.00155 -0.00216 53 3PY -0.00056 0.00167 0.00002 -0.00111 -0.00148 54 3PZ -0.00002 0.00018 -0.00012 -0.00003 -0.00009 55 4XX 0.00001 -0.00000 0.00003 0.00003 -0.00910 56 4YY -0.00002 0.00004 0.00003 0.00004 -0.00897 57 4ZZ 0.00002 -0.00010 0.00002 0.00002 -0.00922 58 4XY -0.00000 -0.00002 -0.00001 0.00000 -0.00008 59 4XZ -0.00000 0.00001 0.00000 -0.00000 0.00001 60 4YZ 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 61 5 C 1S -0.00001 0.00008 -0.00017 0.01135 0.01374 62 2S -0.00010 0.00031 -0.00017 0.00001 0.00012 63 2PX 0.00005 -0.00007 -0.00003 -0.00035 0.00002 64 2PY 0.00002 -0.00004 0.00002 -0.00010 0.00036 65 2PZ 0.00000 -0.00000 -0.00000 -0.00002 0.00001 66 3S 0.00227 -0.00731 0.00251 0.00697 0.00749 67 3PX 0.00112 -0.00399 0.00159 0.00321 0.00128 68 3PY -0.00083 0.00316 -0.00062 -0.00086 -0.00361 69 3PZ 0.00010 -0.00036 0.00012 0.00022 0.00015 70 4XX 0.00005 0.00000 -0.00000 -0.00051 -0.00034 71 4YY 0.00000 0.00004 -0.00001 -0.00038 -0.00056 72 4ZZ -0.00002 0.00008 -0.00006 -0.00031 -0.00033 73 4XY 0.00000 0.00003 0.00001 -0.00012 -0.00006 74 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 75 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00001 76 6 C 1S 0.00002 0.00423 -0.00074 0.99274 -0.00081 77 2S 0.00019 -0.00059 0.00001 0.04940 0.00005 78 2PX -0.00004 -0.00016 -0.00002 0.00015 0.00002 79 2PY -0.00005 0.00034 0.00001 -0.00004 -0.00001 80 2PZ -0.00000 -0.00002 -0.00000 0.00002 -0.00000 81 3S -0.00266 0.01226 -0.00252 -0.01964 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0.000000 -0.000000 2 C -0.000184 0.000264 0.004113 -0.000156 -0.000011 -0.000002 3 C 0.000024 0.005143 -0.054038 0.003225 0.000449 -0.000330 4 C -0.000061 -0.038722 0.332806 -0.039997 -0.014695 0.002799 5 C -0.002250 0.350558 -0.057997 -0.016532 -0.020224 0.002687 6 C -0.025649 -0.045816 0.005815 0.001392 0.001471 -0.000004 7 C 0.000449 0.003480 0.000877 -0.000014 -0.000033 -0.000016 8 O 0.000379 -0.000029 0.000000 0.000000 0.000000 0.000000 9 H -0.000200 -0.000004 -0.000000 0.000000 0.000000 -0.000000 10 C 0.365463 -0.006056 -0.000185 0.000005 0.000004 0.000012 11 H -0.026858 -0.000037 0.000002 -0.000000 -0.000001 -0.000000 12 H -0.028921 0.001845 0.000001 -0.000004 -0.000009 0.000000 13 H 0.545894 0.001928 0.000000 -0.000003 0.000001 0.000011 14 H 0.001928 0.581559 -0.012836 0.006213 0.005576 -0.006154 15 C 0.000000 -0.012836 5.157782 0.372406 -0.043544 -0.010082 16 C -0.000003 0.006213 0.372406 4.839225 0.670126 -0.046893 17 C 0.000001 0.005576 -0.043544 0.670126 5.046920 0.379271 18 H 0.000011 -0.006154 -0.010082 -0.046893 0.379271 0.552518 19 H -0.000001 0.001649 0.005110 -0.029885 0.364824 -0.037485 20 H -0.000000 -0.000222 -0.043716 0.372888 -0.049315 0.006094 21 H 0.000000 -0.000228 0.358992 -0.028266 0.005779 0.000285 22 H -0.000000 0.000505 0.357880 -0.029306 -0.008830 0.001804 23 H -0.000000 -0.000154 -0.006109 0.000150 -0.000001 0.000003 24 H -0.000000 -0.000000 0.000002 -0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000002 -0.000000 0.000000 0.000000 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 0.000000 0.000000 -0.006897 0.369867 2 C -0.000000 0.000001 0.000011 -0.000091 -0.048819 -0.027558 3 C 0.000003 -0.000115 -0.003433 -0.004167 0.360732 0.002860 4 C 0.000274 0.002483 -0.030773 -0.028049 -0.048468 -0.000076 5 C -0.000334 0.000302 0.000740 0.001076 0.005169 -0.000051 6 C -0.000033 -0.000033 -0.000047 -0.000151 0.000142 0.000357 7 C 0.000000 0.000001 -0.000000 0.000027 0.004520 -0.006257 8 O -0.000000 0.000000 -0.000000 -0.000000 -0.000024 0.012346 9 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000350 10 C -0.000001 -0.000000 0.000003 0.000002 0.000009 0.000013 11 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000007 12 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H 0.001649 -0.000222 -0.000228 0.000505 -0.000154 -0.000000 15 C 0.005110 -0.043716 0.358992 0.357880 -0.006109 0.000002 16 C -0.029885 0.372888 -0.028266 -0.029306 0.000150 -0.000000 17 C 0.364824 -0.049315 0.005779 -0.008830 -0.000001 -0.000000 18 H -0.037485 0.006094 0.000285 0.001804 0.000003 0.000000 19 H 0.567948 -0.008474 -0.000197 -0.000112 -0.000000 -0.000000 20 H -0.008474 0.590255 -0.004544 0.003750 0.000001 0.000000 21 H -0.000197 -0.004544 0.581678 -0.035712 0.001770 0.000000 22 H -0.000112 0.003750 -0.035712 0.573081 0.002238 0.000000 23 H -0.000000 0.000001 0.001770 0.002238 0.610674 0.000019 24 H -0.000000 0.000000 0.000000 0.000000 0.000019 0.511738 25 H 0.000000 -0.000000 0.000001 -0.000003 0.001914 -0.024863 26 H -0.000000 0.000000 -0.000002 0.000001 0.002027 -0.024871 25 26 1 C 0.364396 0.364431 2 C -0.027542 -0.027766 3 C -0.002295 -0.002006 4 C -0.000047 -0.000055 5 C 0.000009 0.000030 6 C -0.000173 -0.000205 7 C 0.000382 0.000305 8 O 0.000256 0.000261 9 H -0.000003 -0.000003 10 C 0.000002 0.000002 11 H -0.000000 -0.000000 12 H -0.000000 -0.000000 13 H -0.000000 -0.000000 14 H -0.000000 0.000000 15 C 0.000002 0.000000 16 C -0.000000 0.000000 17 C 0.000000 -0.000000 18 H 0.000000 -0.000000 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 H 0.000001 -0.000002 22 H -0.000003 0.000001 23 H 0.001914 0.002027 24 H -0.024863 -0.024871 25 H 0.560886 -0.030710 26 H -0.030710 0.560558 Mulliken charges: 1 1 C -0.522896 2 C 0.119293 3 C -0.227979 4 C 0.120523 5 C -0.229891 6 C 0.106581 7 C 0.253336 8 O -0.708443 9 H 0.405934 10 C -0.501657 11 H 0.105370 12 H 0.171226 13 H 0.169975 14 H 0.151528 15 C -0.367121 16 C -0.074577 17 C -0.337758 18 H 0.155481 19 H 0.136713 20 H 0.130644 21 H 0.153943 22 H 0.166056 23 H 0.121102 24 H 0.186831 25 H 0.157787 26 H 0.158000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020278 2 C 0.119293 3 C -0.106878 4 C 0.120523 5 C -0.078363 6 C 0.106581 7 C 0.253336 8 O -0.302508 10 C -0.055087 15 C -0.047122 16 C 0.056068 17 C -0.045565 Electronic spatial extent (au): = 2461.5361 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9201 Y= 1.0496 Z= -0.1714 Tot= 1.4063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.2609 YY= -62.7794 ZZ= -73.5502 XY= 2.9442 XZ= 1.2566 YZ= 0.2138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7307 YY= 6.7507 ZZ= -4.0200 XY= 2.9442 XZ= 1.2566 YZ= 0.2138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2371 YYY= 10.9107 ZZZ= 0.5842 XYY= 17.0554 XXY= 18.6901 XXZ= -8.0380 XZZ= 0.4483 YZZ= 1.3830 YYZ= 0.2659 XYZ= -1.9189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2189.5514 YYYY= -980.5187 ZZZZ= -131.7559 XXXY= 32.9134 XXXZ= 37.7221 YYYX= 42.5941 YYYZ= 0.6272 ZZZX= 3.6447 ZZZY= -0.0950 XXYY= -463.6479 XXZZ= -381.4862 YYZZ= -186.7267 XXYZ= 5.8451 YYXZ= -0.4467 ZZXY= 3.2936 N-N= 6.642576452555D+02 E-N=-2.494911828323D+03 KE= 4.973274186789D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.161175 29.029910 2 O -10.245400 15.889070 3 O -10.197590 15.884115 4 O -10.195718 15.883743 5 O -10.192466 15.883428 6 O -10.190193 15.885513 7 O -10.188686 15.882504 8 O -10.184571 15.880676 9 O -10.184445 15.882735 10 O -10.176440 15.882112 11 O -10.172779 15.879277 12 O -10.170902 15.882245 13 O -0.984358 2.531813 14 O -0.839962 1.483735 15 O -0.796399 1.497305 16 O -0.769034 1.446100 17 O -0.738652 1.599036 18 O -0.692551 1.389148 19 O -0.668227 1.568039 20 O -0.667592 1.499313 21 O -0.573197 1.488874 22 O -0.566363 1.455042 23 O -0.539403 1.358688 24 O -0.515626 1.450045 25 O -0.483173 1.111588 26 O -0.460771 1.109923 27 O -0.436219 1.377845 28 O -0.425427 0.955205 29 O -0.420384 1.155133 30 O -0.418406 1.286576 31 O -0.408827 0.958607 32 O -0.402171 1.164147 33 O -0.392920 1.264717 34 O -0.384910 1.237102 35 O -0.371570 1.252891 36 O -0.355685 1.506474 37 O -0.349692 1.439260 38 O -0.337258 1.667939 39 O -0.331409 1.520935 40 O -0.311671 1.729342 41 O -0.300569 1.499226 42 O -0.252999 1.223166 43 O -0.226174 1.166450 44 O -0.207549 1.524717 45 V -0.005690 1.271986 46 V 0.015821 1.503987 47 V 0.025180 1.335609 48 V 0.033791 1.522035 49 V 0.109319 1.005386 50 V 0.117151 1.435673 51 V 0.127901 1.199585 52 V 0.132781 1.134450 53 V 0.133815 1.027770 54 V 0.146810 1.092773 55 V 0.152169 1.113234 56 V 0.172170 1.418631 57 V 0.178445 1.418654 58 V 0.184662 1.169257 59 V 0.189362 1.076718 60 V 0.192143 1.196860 61 V 0.197736 1.202625 62 V 0.210914 1.439538 63 V 0.226021 1.433657 64 V 0.242017 1.651817 65 V 0.254055 1.818639 66 V 0.271654 1.725891 67 V 0.287919 1.594565 68 V 0.324333 1.615852 69 V 0.342027 1.447121 70 V 0.345114 1.946664 71 V 0.373883 1.870217 72 V 0.390644 1.916835 73 V 0.458768 1.805067 74 V 0.474232 2.191928 75 V 0.506208 1.778581 76 V 0.522979 1.894520 77 V 0.534824 2.028165 78 V 0.551564 2.187749 79 V 0.557545 2.291942 80 V 0.560739 2.066427 81 V 0.564556 1.805879 82 V 0.569721 1.994419 83 V 0.582260 1.793130 84 V 0.594929 2.056910 85 V 0.609813 2.278495 86 V 0.615640 2.365822 87 V 0.622433 2.261583 88 V 0.642550 2.124692 89 V 0.656896 1.959320 90 V 0.670548 2.205564 91 V 0.689876 2.247850 92 V 0.696699 2.218425 93 V 0.714938 2.138874 94 V 0.726605 2.294775 95 V 0.731276 2.229239 96 V 0.746512 2.318913 97 V 0.767477 2.414692 98 V 0.777190 2.823645 99 V 0.780429 2.681387 100 V 0.791566 2.425773 101 V 0.815506 2.440790 102 V 0.846258 2.544844 103 V 0.856284 2.690165 104 V 0.862507 2.773773 105 V 0.880413 2.556826 106 V 0.883077 2.652409 107 V 0.896384 2.574920 108 V 0.906639 2.521860 109 V 0.909295 2.610471 110 V 0.918610 2.560083 111 V 0.935202 2.480157 112 V 0.940863 2.640230 113 V 0.948267 2.617001 114 V 0.958678 2.659835 115 V 0.971938 2.582111 116 V 0.988493 3.166330 117 V 1.011594 2.559414 118 V 1.014067 2.431387 119 V 1.029515 2.515178 120 V 1.088351 2.367432 121 V 1.124556 2.668594 122 V 1.138331 2.623379 123 V 1.150798 2.316184 124 V 1.158521 2.320435 125 V 1.177357 2.478553 126 V 1.202149 2.378805 127 V 1.240056 2.673567 128 V 1.263097 2.463461 129 V 1.302760 2.533613 130 V 1.327365 2.456426 131 V 1.338811 2.589529 132 V 1.364276 2.468205 133 V 1.379969 2.505717 134 V 1.402334 2.555109 135 V 1.451628 2.612773 136 V 1.466504 2.853900 137 V 1.484535 2.730258 138 V 1.505036 2.660626 139 V 1.522141 2.791240 140 V 1.585768 2.835842 141 V 1.619398 2.844960 142 V 1.679092 2.895809 143 V 1.704521 2.887102 144 V 1.734724 3.066755 145 V 1.768067 2.809554 146 V 1.771164 3.257893 147 V 1.784405 3.199042 148 V 1.810471 2.999135 149 V 1.819688 3.001910 150 V 1.847150 3.096722 151 V 1.857217 3.355247 152 V 1.869259 3.114948 153 V 1.889207 3.148685 154 V 1.896522 3.172001 155 V 1.905464 3.205809 156 V 1.909898 3.075947 157 V 1.928912 3.306255 158 V 1.997995 3.327378 159 V 2.024468 3.350518 160 V 2.034920 3.473156 161 V 2.066290 3.314777 162 V 2.071440 3.378924 163 V 2.127861 3.471869 164 V 2.141053 3.397099 165 V 2.153260 3.445628 166 V 2.187606 3.523212 167 V 2.205448 3.504083 168 V 2.219148 3.660348 169 V 2.243263 3.751241 170 V 2.257863 3.583318 171 V 2.266471 3.620157 172 V 2.301776 3.669742 173 V 2.311257 3.587715 174 V 2.328031 3.671916 175 V 2.336004 3.633489 176 V 2.346719 3.626792 177 V 2.360516 3.749452 178 V 2.368355 3.694041 179 V 2.406561 3.794071 180 V 2.427017 3.683227 181 V 2.475926 3.746655 182 V 2.484451 3.811241 183 V 2.541430 4.014364 184 V 2.623416 3.917946 185 V 2.645955 4.335638 186 V 2.690642 4.359593 187 V 2.702759 4.273732 188 V 2.770114 4.816737 189 V 2.790592 4.425323 190 V 2.798612 4.496873 191 V 2.826568 4.483016 192 V 2.878279 4.588529 193 V 2.903263 4.546392 194 V 3.022800 4.663264 195 V 3.123598 4.911385 196 V 3.352464 5.161927 197 V 3.984974 10.731883 198 V 4.088792 10.172821 199 V 4.122452 10.211232 200 V 4.155801 10.227322 201 V 4.219081 10.267288 202 V 4.241735 10.215635 203 V 4.264396 10.205783 204 V 4.306349 10.305816 205 V 4.371100 10.127380 206 V 4.433077 10.183272 207 V 4.512060 10.306703 208 V 4.759074 10.488346 Total kinetic energy from orbitals= 4.973274186789D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C11H14O Storage needed: 132054 in NPA, 174371 in NBO ( 104853960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99941 -10.04034 2 C 1 S Val( 2S) 1.10189 -0.24181 3 C 1 S Ryd( 3S) 0.00014 1.33201 4 C 1 S Ryd( 4S) 0.00001 4.22705 5 C 1 px Val( 2p) 1.15382 -0.06561 6 C 1 px Ryd( 3p) 0.00153 0.61261 7 C 1 py Val( 2p) 1.18527 -0.06766 8 C 1 py Ryd( 3p) 0.00189 0.61534 9 C 1 pz Val( 2p) 1.23987 -0.06985 10 C 1 pz Ryd( 3p) 0.00045 0.64446 11 C 1 dxy Ryd( 3d) 0.00088 2.25699 12 C 1 dxz Ryd( 3d) 0.00019 1.78732 13 C 1 dyz Ryd( 3d) 0.00113 2.20637 14 C 1 dx2y2 Ryd( 3d) 0.00041 2.08180 15 C 1 dz2 Ryd( 3d) 0.00068 2.14749 16 C 2 S Cor( 1S) 1.99897 -10.05370 17 C 2 S Val( 2S) 0.90060 -0.15224 18 C 2 S Ryd( 3S) 0.00054 1.05624 19 C 2 S Ryd( 4S) 0.00004 4.23929 20 C 2 px Val( 2p) 1.07000 -0.03774 21 C 2 px Ryd( 3p) 0.00416 1.11435 22 C 2 py Val( 2p) 1.06830 -0.04482 23 C 2 py Ryd( 3p) 0.00407 0.99985 24 C 2 pz Val( 2p) 1.00897 -0.08835 25 C 2 pz Ryd( 3p) 0.00142 0.70774 26 C 2 dxy Ryd( 3d) 0.00060 2.42318 27 C 2 dxz Ryd( 3d) 0.00054 1.91867 28 C 2 dyz Ryd( 3d) 0.00066 1.92892 29 C 2 dx2y2 Ryd( 3d) 0.00087 2.43883 30 C 2 dz2 Ryd( 3d) 0.00036 2.33351 31 C 3 S Cor( 1S) 1.99899 -10.03722 32 C 3 S Val( 2S) 0.95256 -0.15523 33 C 3 S Ryd( 3S) 0.00054 1.20463 34 C 3 S Ryd( 4S) 0.00004 4.07639 35 C 3 px Val( 2p) 1.05048 -0.02722 36 C 3 px Ryd( 3p) 0.00289 0.77117 37 C 3 py Val( 2p) 1.18808 -0.04734 38 C 3 py Ryd( 3p) 0.00444 1.14659 39 C 3 pz Val( 2p) 1.02933 -0.09476 40 C 3 pz Ryd( 3p) 0.00047 0.64921 41 C 3 dxy Ryd( 3d) 0.00065 2.41828 42 C 3 dxz Ryd( 3d) 0.00050 1.95709 43 C 3 dyz Ryd( 3d) 0.00027 1.83985 44 C 3 dx2y2 Ryd( 3d) 0.00088 2.39077 45 C 3 dz2 Ryd( 3d) 0.00044 2.32448 46 C 4 S Cor( 1S) 1.99907 -10.04744 47 C 4 S Val( 2S) 0.89176 -0.14111 48 C 4 S Ryd( 3S) 0.00071 1.06261 49 C 4 S Ryd( 4S) 0.00004 4.25892 50 C 4 px Val( 2p) 1.04494 -0.03457 51 C 4 px Ryd( 3p) 0.00455 1.17168 52 C 4 py Val( 2p) 1.07856 -0.03423 53 C 4 py Ryd( 3p) 0.00413 0.95729 54 C 4 pz Val( 2p) 1.00594 -0.08671 55 C 4 pz Ryd( 3p) 0.00162 0.71668 56 C 4 dxy Ryd( 3d) 0.00073 2.43343 57 C 4 dxz Ryd( 3d) 0.00049 1.94698 58 C 4 dyz Ryd( 3d) 0.00062 1.94450 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.43732 60 C 4 dz2 Ryd( 3d) 0.00035 2.31534 61 C 5 S Cor( 1S) 1.99901 -10.02682 62 C 5 S Val( 2S) 0.95390 -0.15001 63 C 5 S Ryd( 3S) 0.00069 1.14520 64 C 5 S Ryd( 4S) 0.00004 4.17178 65 C 5 px Val( 2p) 1.14038 -0.03970 66 C 5 px Ryd( 3p) 0.00324 1.05817 67 C 5 py Val( 2p) 1.11881 -0.03165 68 C 5 py Ryd( 3p) 0.00385 0.96633 69 C 5 pz Val( 2p) 1.02085 -0.09142 70 C 5 pz Ryd( 3p) 0.00060 0.69034 71 C 5 dxy Ryd( 3d) 0.00085 2.39863 72 C 5 dxz Ryd( 3d) 0.00037 1.89154 73 C 5 dyz Ryd( 3d) 0.00043 1.91934 74 C 5 dx2y2 Ryd( 3d) 0.00064 2.45927 75 C 5 dz2 Ryd( 3d) 0.00042 2.33094 76 C 6 S Cor( 1S) 1.99896 -10.05078 77 C 6 S Val( 2S) 0.89835 -0.15141 78 C 6 S Ryd( 3S) 0.00056 1.05881 79 C 6 S Ryd( 4S) 0.00005 4.24194 80 C 6 px Val( 2p) 1.08837 -0.04045 81 C 6 px Ryd( 3p) 0.00405 0.94022 82 C 6 py Val( 2p) 1.05010 -0.04385 83 C 6 py Ryd( 3p) 0.00418 1.17539 84 C 6 pz Val( 2p) 1.02066 -0.09031 85 C 6 pz Ryd( 3p) 0.00154 0.70996 86 C 6 dxy Ryd( 3d) 0.00083 2.44191 87 C 6 dxz Ryd( 3d) 0.00055 1.94680 88 C 6 dyz Ryd( 3d) 0.00058 1.90336 89 C 6 dx2y2 Ryd( 3d) 0.00062 2.43091 90 C 6 dz2 Ryd( 3d) 0.00036 2.33173 91 C 7 S Cor( 1S) 1.99839 -10.11553 92 C 7 S Val( 2S) 0.85649 -0.14990 93 C 7 S Ryd( 3S) 0.00060 1.13335 94 C 7 S Ryd( 4S) 0.00009 4.16115 95 C 7 px Val( 2p) 0.77289 -0.03282 96 C 7 px Ryd( 3p) 0.00728 0.96185 97 C 7 py Val( 2p) 1.02068 -0.03090 98 C 7 py Ryd( 3p) 0.00363 0.93594 99 C 7 pz Val( 2p) 1.02176 -0.10179 100 C 7 pz Ryd( 3p) 0.00054 0.67558 101 C 7 dxy Ryd( 3d) 0.00124 2.42885 102 C 7 dxz Ryd( 3d) 0.00134 1.91534 103 C 7 dyz Ryd( 3d) 0.00071 1.92553 104 C 7 dx2y2 Ryd( 3d) 0.00136 2.43150 105 C 7 dz2 Ryd( 3d) 0.00049 2.33203 106 O 8 S Cor( 1S) 1.99983 -18.99585 107 O 8 S Val( 2S) 1.70906 -0.88345 108 O 8 S Ryd( 3S) 0.00048 1.87759 109 O 8 S Ryd( 4S) 0.00005 3.56807 110 O 8 px Val( 2p) 1.56308 -0.27780 111 O 8 px Ryd( 3p) 0.00151 1.11824 112 O 8 py Val( 2p) 1.55239 -0.28632 113 O 8 py Ryd( 3p) 0.00067 1.40234 114 O 8 pz Val( 2p) 1.91224 -0.28415 115 O 8 pz Ryd( 3p) 0.00066 0.98083 116 O 8 dxy Ryd( 3d) 0.00087 2.23974 117 O 8 dxz Ryd( 3d) 0.00084 1.92354 118 O 8 dyz Ryd( 3d) 0.00059 1.78816 119 O 8 dx2y2 Ryd( 3d) 0.00148 2.41876 120 O 8 dz2 Ryd( 3d) 0.00087 2.15087 121 H 9 S Val( 1S) 0.50210 0.06845 122 H 9 S Ryd( 2S) 0.00058 0.69183 123 C 10 S Cor( 1S) 1.99939 -10.05724 124 C 10 S Val( 2S) 1.09716 -0.25513 125 C 10 S Ryd( 3S) 0.00012 1.29742 126 C 10 S Ryd( 4S) 0.00001 4.24003 127 C 10 px Val( 2p) 1.22336 -0.08554 128 C 10 px Ryd( 3p) 0.00205 0.66947 129 C 10 py Val( 2p) 1.08896 -0.07663 130 C 10 py Ryd( 3p) 0.00114 0.53299 131 C 10 pz Val( 2p) 1.25083 -0.08774 132 C 10 pz Ryd( 3p) 0.00052 0.62612 133 C 10 dxy Ryd( 3d) 0.00039 2.08561 134 C 10 dxz Ryd( 3d) 0.00054 1.99001 135 C 10 dyz Ryd( 3d) 0.00078 1.96370 136 C 10 dx2y2 Ryd( 3d) 0.00087 2.24045 137 C 10 dz2 Ryd( 3d) 0.00072 2.13924 138 H 11 S Val( 1S) 0.79681 0.06760 139 H 11 S Ryd( 2S) 0.00153 0.73498 140 H 12 S Val( 1S) 0.75335 0.08878 141 H 12 S Ryd( 2S) 0.00085 0.64647 142 H 13 S Val( 1S) 0.75407 0.08804 143 H 13 S Ryd( 2S) 0.00085 0.64635 144 H 14 S Val( 1S) 0.74899 0.10726 145 H 14 S Ryd( 2S) 0.00128 0.72030 146 C 15 S Cor( 1S) 1.99926 -10.05362 147 C 15 S Val( 2S) 1.04190 -0.23001 148 C 15 S Ryd( 3S) 0.00032 1.44052 149 C 15 S Ryd( 4S) 0.00001 4.31081 150 C 15 px Val( 2p) 1.04308 -0.06809 151 C 15 px Ryd( 3p) 0.00151 0.61960 152 C 15 py Val( 2p) 1.14712 -0.07492 153 C 15 py Ryd( 3p) 0.00238 0.62940 154 C 15 pz Val( 2p) 1.25438 -0.08189 155 C 15 pz Ryd( 3p) 0.00344 0.87866 156 C 15 dxy Ryd( 3d) 0.00070 2.27938 157 C 15 dxz Ryd( 3d) 0.00042 1.90159 158 C 15 dyz Ryd( 3d) 0.00122 2.20284 159 C 15 dx2y2 Ryd( 3d) 0.00064 2.12777 160 C 15 dz2 Ryd( 3d) 0.00067 2.15727 161 C 16 S Cor( 1S) 1.99901 -10.03859 162 C 16 S Val( 2S) 0.97972 -0.18375 163 C 16 S Ryd( 3S) 0.00158 1.04827 164 C 16 S Ryd( 4S) 0.00004 4.25471 165 C 16 px Val( 2p) 1.04814 -0.06282 166 C 16 px Ryd( 3p) 0.00390 0.84418 167 C 16 py Val( 2p) 1.02314 -0.05290 168 C 16 py Ryd( 3p) 0.00406 0.66804 169 C 16 pz Val( 2p) 1.14025 -0.05797 170 C 16 pz Ryd( 3p) 0.00360 0.79864 171 C 16 dxy Ryd( 3d) 0.00054 2.20511 172 C 16 dxz Ryd( 3d) 0.00087 2.12559 173 C 16 dyz Ryd( 3d) 0.00045 2.31601 174 C 16 dx2y2 Ryd( 3d) 0.00053 2.04709 175 C 16 dz2 Ryd( 3d) 0.00064 2.10492 176 C 17 S Cor( 1S) 1.99898 -10.02666 177 C 17 S Val( 2S) 1.05242 -0.20557 178 C 17 S Ryd( 3S) 0.00094 1.08119 179 C 17 S Ryd( 4S) 0.00003 4.15298 180 C 17 px Val( 2p) 1.12601 -0.07133 181 C 17 px Ryd( 3p) 0.00303 0.86233 182 C 17 py Val( 2p) 1.12839 -0.06336 183 C 17 py Ryd( 3p) 0.00278 0.68032 184 C 17 pz Val( 2p) 1.13468 -0.05889 185 C 17 pz Ryd( 3p) 0.00331 0.66318 186 C 17 dxy Ryd( 3d) 0.00077 2.10592 187 C 17 dxz Ryd( 3d) 0.00085 2.10103 188 C 17 dyz Ryd( 3d) 0.00034 2.27318 189 C 17 dx2y2 Ryd( 3d) 0.00031 1.93806 190 C 17 dz2 Ryd( 3d) 0.00071 2.08000 191 H 18 S Val( 1S) 0.77720 0.08757 192 H 18 S Ryd( 2S) 0.00099 0.66792 193 H 19 S Val( 1S) 0.77674 0.08883 194 H 19 S Ryd( 2S) 0.00078 0.60750 195 H 20 S Val( 1S) 0.77183 0.09709 196 H 20 S Ryd( 2S) 0.00090 0.58384 197 H 21 S Val( 1S) 0.74976 0.09776 198 H 21 S Ryd( 2S) 0.00118 0.65058 199 H 22 S Val( 1S) 0.74499 0.09777 200 H 22 S Ryd( 2S) 0.00137 0.65383 201 H 23 S Val( 1S) 0.76350 0.09265 202 H 23 S Ryd( 2S) 0.00101 0.57788 203 H 24 S Val( 1S) 0.74203 0.12033 204 H 24 S Ryd( 2S) 0.00106 0.69538 205 H 25 S Val( 1S) 0.76118 0.09700 206 H 25 S Ryd( 2S) 0.00083 0.65964 207 H 26 S Val( 1S) 0.76106 0.09711 208 H 26 S Ryd( 2S) 0.00083 0.65969 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68758 1.99941 4.68086 0.00732 6.68758 C 2 -0.06011 1.99897 4.04788 0.01327 6.06011 C 3 -0.23054 1.99899 4.22044 0.01111 6.23054 C 4 -0.03425 1.99907 4.02121 0.01397 6.03425 C 5 -0.24408 1.99901 4.23395 0.01113 6.24408 C 6 -0.06977 1.99896 4.05749 0.01331 6.06977 C 7 0.31249 1.99839 3.67183 0.01729 5.68751 O 8 -0.74462 1.99983 6.73677 0.00802 8.74462 H 9 0.49732 0.00000 0.50210 0.00058 0.50268 C 10 -0.66684 1.99939 4.66032 0.00713 6.66684 H 11 0.20166 0.00000 0.79681 0.00153 0.79834 H 12 0.24580 0.00000 0.75335 0.00085 0.75420 H 13 0.24508 0.00000 0.75407 0.00085 0.75492 H 14 0.24972 0.00000 0.74899 0.00128 0.75028 C 15 -0.49703 1.99926 4.48647 0.01130 6.49703 C 16 -0.20646 1.99901 4.19125 0.01620 6.20646 C 17 -0.45356 1.99898 4.44150 0.01308 6.45356 H 18 0.22182 0.00000 0.77720 0.00099 0.77818 H 19 0.22247 0.00000 0.77674 0.00078 0.77753 H 20 0.22727 0.00000 0.77183 0.00090 0.77273 H 21 0.24906 0.00000 0.74976 0.00118 0.75094 H 22 0.25364 0.00000 0.74499 0.00137 0.74636 H 23 0.23549 0.00000 0.76350 0.00101 0.76451 H 24 0.25691 0.00000 0.74203 0.00106 0.74309 H 25 0.23799 0.00000 0.76118 0.00083 0.76201 H 26 0.23811 0.00000 0.76106 0.00083 0.76189 ======================================================================= * Total * 0.00000 23.98927 63.85358 0.15715 88.00000 Natural Population -------------------------------------------------------- Core 23.98927 ( 99.9553% of 24) Valence 63.85358 ( 99.7712% of 64) Natural Minimal Basis 87.84285 ( 99.8214% of 88) Natural Rydberg Basis 0.15715 ( 0.1786% of 88) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.58) C 2 [core]2S( 0.90)2p( 3.15)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 4 [core]2S( 0.89)2p( 3.13)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.28)3p( 0.01) C 6 [core]2S( 0.90)2p( 3.16)3p( 0.01) C 7 [core]2S( 0.86)2p( 2.82)3p( 0.01)3d( 0.01) O 8 [core]2S( 1.71)2p( 5.03) H 9 1S( 0.50) C 10 [core]2S( 1.10)2p( 3.56) H 11 1S( 0.80) H 12 1S( 0.75) H 13 1S( 0.75) H 14 1S( 0.75) C 15 [core]2S( 1.04)2p( 3.44)3p( 0.01) C 16 [core]2S( 0.98)2p( 3.21)3p( 0.01) C 17 [core]2S( 1.05)2p( 3.39)3p( 0.01) H 18 1S( 0.78) H 19 1S( 0.78) H 20 1S( 0.77) H 21 1S( 0.75) H 22 1S( 0.74) H 23 1S( 0.76) H 24 1S( 0.74) H 25 1S( 0.76) H 26 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 84.44584 3.55416 12 27 0 5 3 3 0.42 2(2) 1.90 84.44584 3.55416 12 27 0 5 3 3 0.42 3(1) 1.80 84.44584 3.55416 12 27 0 5 3 3 0.42 4(2) 1.80 84.44584 3.55416 12 27 0 5 3 3 0.42 5(1) 1.70 84.44584 3.55416 12 27 0 5 3 3 0.42 6(2) 1.70 84.44584 3.55416 12 27 0 5 3 3 0.42 7(1) 1.60 86.38267 1.61733 12 30 0 2 0 3 0.40 8(2) 1.60 86.35126 1.64874 12 30 0 2 0 3 0.42 9(3) 1.60 86.38267 1.61733 12 30 0 2 0 3 0.40 10(1) 1.50 85.88479 2.11521 12 29 0 3 0 4 0.73 11(2) 1.50 85.88479 2.11521 12 29 0 3 0 4 0.73 12(1) 1.60 86.38267 1.61733 12 30 0 2 0 3 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 17 -------------------------------------------------------- Core 23.98929 ( 99.955% of 24) Valence Lewis 62.39338 ( 97.490% of 64) ================== ============================ Total Lewis 86.38267 ( 98.162% of 88) ----------------------------------------------------- Valence non-Lewis 1.50558 ( 1.711% of 88) Rydberg non-Lewis 0.11174 ( 0.127% of 88) ================== ============================ Total non-Lewis 1.61733 ( 1.838% of 88) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98275) BD ( 1) C 1 - C 2 ( 48.71%) 0.6979* C 1 s( 26.18%)p 2.82( 73.78%)d 0.00( 0.05%) 0.0004 0.5116 -0.0072 0.0005 -0.6754 0.0006 0.5272 0.0004 -0.0606 0.0000 -0.0187 0.0021 -0.0016 0.0046 -0.0103 ( 51.29%) 0.7162* C 2 s( 30.67%)p 2.26( 69.30%)d 0.00( 0.03%) -0.0001 0.5538 0.0046 -0.0017 0.6520 -0.0091 -0.5141 0.0026 0.0592 -0.0007 -0.0134 0.0018 -0.0013 0.0044 -0.0099 2. (1.99102) BD ( 1) C 1 - H 24 ( 62.91%) 0.7932* C 1 s( 25.20%)p 2.97( 74.74%)d 0.00( 0.06%) -0.0000 0.5020 0.0019 -0.0002 0.7336 0.0023 0.4563 -0.0147 0.0276 0.0007 0.0195 0.0010 0.0007 0.0082 -0.0114 ( 37.09%) 0.6090* H 24 s(100.00%) 1.0000 0.0012 3. (1.98310) BD ( 1) C 1 - H 25 ( 61.82%) 0.7862* C 1 s( 24.29%)p 3.11( 75.65%)d 0.00( 0.06%) 0.0001 -0.4928 -0.0017 0.0001 0.0661 -0.0146 0.4795 0.0044 -0.7225 -0.0012 -0.0031 0.0044 0.0191 0.0062 -0.0135 ( 38.18%) 0.6179* H 25 s(100.00%) -1.0000 -0.0006 4. (1.98306) BD ( 1) C 1 - H 26 ( 61.82%) 0.7863* C 1 s( 24.30%)p 3.11( 75.64%)d 0.00( 0.06%) 0.0001 -0.4929 -0.0017 0.0001 -0.0195 -0.0146 0.5320 0.0044 0.6876 -0.0009 -0.0009 -0.0007 -0.0205 0.0080 -0.0115 ( 38.18%) 0.6179* H 26 s(100.00%) -1.0000 -0.0006 5. (1.97190) BD ( 1) C 2 - C 3 ( 50.82%) 0.7128* C 2 s( 35.45%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0003 0.5954 -0.0031 0.0008 -0.7422 0.0018 -0.3042 -0.0202 -0.0357 0.0009 0.0097 0.0016 0.0003 0.0125 -0.0111 ( 49.18%) 0.7013* C 3 s( 34.76%)p 1.88( 65.20%)d 0.00( 0.04%) 0.0000 0.5895 -0.0071 0.0010 0.7526 0.0153 0.2896 -0.0197 0.0331 0.0017 0.0131 0.0013 0.0004 0.0105 -0.0114 6. (1.68267) BD ( 2) C 2 - C 3 ( 49.22%) 0.7016* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 0.0001 -0.0000 -0.0623 0.0003 0.0369 -0.0002 0.9972 -0.0055 -0.0010 -0.0195 0.0037 0.0011 -0.0023 ( 50.78%) 0.7126* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0012 0.0001 0.0001 -0.0596 0.0003 0.0385 -0.0002 0.9973 -0.0048 -0.0004 0.0117 0.0140 -0.0012 0.0003 7. (1.97595) BD ( 1) C 2 - C 7 ( 50.34%) 0.7095* C 2 s( 33.84%)p 1.95( 66.11%)d 0.00( 0.05%) -0.0000 0.5817 -0.0018 0.0009 0.1394 0.0162 0.8006 0.0019 -0.0215 0.0009 0.0059 -0.0000 -0.0010 -0.0172 -0.0115 ( 49.66%) 0.7047* C 7 s( 39.56%)p 1.53( 60.39%)d 0.00( 0.04%) -0.0002 0.6290 0.0019 0.0019 -0.0355 0.0242 -0.7754 0.0078 0.0267 0.0012 0.0038 -0.0002 -0.0011 -0.0180 -0.0096 8. (1.97698) BD ( 1) C 3 - C 4 ( 49.38%) 0.7027* C 3 s( 34.97%)p 1.86( 64.99%)d 0.00( 0.04%) 0.0000 0.5913 -0.0080 0.0008 -0.6451 -0.0203 0.4794 -0.0133 -0.0577 -0.0011 -0.0162 0.0019 -0.0016 0.0027 -0.0112 ( 50.62%) 0.7115* C 4 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.04%) -0.0001 0.5900 -0.0042 0.0006 0.6231 -0.0044 -0.5096 -0.0166 0.0574 0.0008 -0.0158 0.0021 -0.0014 0.0039 -0.0107 9. (1.98186) BD ( 1) C 3 - H 23 ( 61.83%) 0.7863* C 3 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) 0.0004 -0.5497 -0.0114 0.0014 0.1132 -0.0022 0.8268 -0.0086 -0.0245 0.0002 -0.0055 0.0000 0.0012 0.0192 0.0127 ( 38.17%) 0.6178* H 23 s(100.00%) -1.0000 -0.0019 10. (1.97641) BD ( 1) C 4 - C 5 ( 50.49%) 0.7106* C 4 s( 34.55%)p 1.89( 65.41%)d 0.00( 0.04%) -0.0001 0.5878 -0.0012 0.0010 0.1014 -0.0086 0.8020 0.0085 -0.0203 -0.0020 0.0050 -0.0002 -0.0009 -0.0153 -0.0109 ( 49.51%) 0.7036* C 5 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.04%) -0.0001 0.5863 -0.0075 0.0013 -0.1275 -0.0171 -0.7991 -0.0071 0.0264 -0.0037 0.0029 -0.0001 -0.0012 -0.0161 -0.0113 11. (1.67059) BD ( 2) C 4 - C 5 ( 49.47%) 0.7034* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0007 0.0021 0.0001 -0.0635 0.0010 0.0339 -0.0022 0.9972 -0.0055 -0.0005 0.0097 0.0162 -0.0015 0.0001 ( 50.53%) 0.7108* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 0.0032 0.0004 -0.0631 0.0019 0.0424 -0.0008 0.9969 -0.0034 0.0013 0.0061 -0.0176 0.0004 0.0023 12. (1.97317) BD ( 1) C 4 - C 15 ( 50.05%) 0.7074* C 4 s( 30.60%)p 2.27( 69.37%)d 0.00( 0.04%) 0.0000 0.5531 0.0039 -0.0015 -0.7725 0.0150 -0.3084 -0.0048 -0.0383 0.0002 0.0109 0.0010 0.0002 0.0110 -0.0106 ( 49.95%) 0.7068* C 15 s( 26.28%)p 2.80( 73.68%)d 0.00( 0.05%) 0.0002 0.5125 -0.0070 0.0003 0.7948 0.0069 0.3218 -0.0090 0.0381 -0.0028 0.0141 0.0019 0.0005 0.0126 -0.0100 13. (1.97177) BD ( 1) C 5 - C 6 ( 49.12%) 0.7009* C 5 s( 34.37%)p 1.91( 65.59%)d 0.00( 0.04%) 0.0000 0.5862 -0.0092 0.0010 0.7462 -0.0002 0.3120 0.0249 0.0344 -0.0000 0.0101 0.0017 0.0004 0.0135 -0.0114 ( 50.88%) 0.7133* C 6 s( 35.56%)p 1.81( 64.40%)d 0.00( 0.04%) -0.0003 0.5963 -0.0043 0.0009 -0.7460 -0.0118 -0.2934 0.0132 -0.0331 -0.0018 0.0119 0.0012 0.0004 0.0102 -0.0109 14. (1.97826) BD ( 1) C 5 - H 14 ( 62.79%) 0.7924* C 5 s( 31.23%)p 2.20( 68.72%)d 0.00( 0.05%) 0.0004 -0.5587 -0.0116 0.0018 0.6495 -0.0143 -0.5111 0.0020 0.0626 0.0037 0.0188 -0.0022 0.0017 -0.0037 0.0122 ( 37.21%) 0.6100* H 14 s(100.00%) -1.0000 -0.0025 15. (1.97927) BD ( 1) C 6 - C 7 ( 50.72%) 0.7121* C 6 s( 33.98%)p 1.94( 65.97%)d 0.00( 0.04%) -0.0001 0.5830 0.0002 0.0010 0.6522 0.0118 -0.4803 0.0110 0.0587 0.0003 -0.0169 0.0022 -0.0016 0.0052 -0.0114 ( 49.28%) 0.7020* C 7 s( 37.64%)p 1.66( 62.32%)d 0.00( 0.04%) -0.0001 0.6135 0.0041 0.0014 -0.5884 0.0144 0.5232 0.0092 -0.0545 0.0005 -0.0184 0.0018 -0.0016 0.0030 -0.0090 16. (1.65608) BD ( 2) C 6 - C 7 ( 49.93%) 0.7066* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0013 0.0004 -0.0000 -0.0604 0.0004 0.0383 -0.0001 0.9972 -0.0049 0.0014 0.0094 -0.0181 0.0001 0.0023 ( 50.07%) 0.7076* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0006 0.0001 0.0000 -0.0604 0.0004 0.0367 -0.0002 0.9973 -0.0053 -0.0009 -0.0212 0.0021 0.0012 -0.0023 17. (1.98371) BD ( 1) C 6 - C 10 ( 50.44%) 0.7102* C 6 s( 30.41%)p 2.29( 69.56%)d 0.00( 0.03%) -0.0001 0.5514 0.0032 -0.0021 0.1173 -0.0068 0.8253 -0.0063 -0.0238 -0.0002 0.0054 0.0000 -0.0008 -0.0141 -0.0103 ( 49.56%) 0.7040* C 10 s( 26.38%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0003 0.5136 -0.0052 0.0010 -0.1209 0.0001 -0.8488 0.0030 0.0242 -0.0002 0.0042 -0.0002 -0.0011 -0.0182 -0.0105 18. (1.99355) BD ( 1) C 7 - O 8 ( 32.66%) 0.5715* C 7 s( 22.61%)p 3.42( 77.22%)d 0.01( 0.18%) -0.0003 0.4753 -0.0117 -0.0062 0.8042 0.0324 0.3507 -0.0049 0.0361 0.0021 0.0286 0.0026 0.0013 0.0234 -0.0204 ( 67.34%) 0.8206* O 8 s( 29.56%)p 2.38( 70.37%)d 0.00( 0.07%) 0.0000 0.5437 0.0028 0.0002 -0.8071 0.0017 -0.2251 -0.0001 -0.0403 0.0001 0.0030 0.0028 -0.0001 0.0209 -0.0162 19. (1.98678) BD ( 1) O 8 - H 9 ( 75.21%) 0.8672* O 8 s( 21.00%)p 3.76( 78.91%)d 0.00( 0.09%) -0.0001 0.4580 -0.0129 0.0024 0.0629 0.0287 0.8851 0.0061 -0.0291 0.0015 -0.0069 0.0007 -0.0024 -0.0233 -0.0172 ( 24.79%) 0.4979* H 9 s(100.00%) 1.0000 0.0032 20. (1.98568) BD ( 1) C 10 - H 11 ( 60.21%) 0.7759* C 10 s( 24.51%)p 3.08( 75.43%)d 0.00( 0.06%) 0.0001 0.4951 -0.0012 -0.0005 0.8483 -0.0046 0.1798 0.0187 0.0449 -0.0010 0.0076 0.0022 0.0004 0.0202 -0.0120 ( 39.79%) 0.6308* H 11 s(100.00%) 1.0000 0.0022 21. (1.98341) BD ( 1) C 10 - H 12 ( 62.24%) 0.7889* C 10 s( 24.54%)p 3.07( 75.40%)d 0.00( 0.06%) -0.0001 0.4953 0.0023 -0.0001 -0.3185 0.0058 0.3237 0.0113 -0.7400 0.0018 -0.0057 0.0135 -0.0127 0.0011 0.0151 ( 37.76%) 0.6145* H 12 s(100.00%) 1.0000 0.0008 22. (1.98341) BD ( 1) C 10 - H 13 ( 62.20%) 0.7887* C 10 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) -0.0001 0.4952 0.0023 -0.0001 -0.4043 0.0060 0.3762 0.0113 0.6701 -0.0018 -0.0084 -0.0155 0.0136 0.0019 0.0103 ( 37.80%) 0.6148* H 13 s(100.00%) 1.0000 0.0008 23. (1.98105) BD ( 1) C 15 - C 16 ( 50.76%) 0.7124* C 15 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.04%) 0.0002 0.5063 -0.0064 0.0004 -0.5799 -0.0156 0.6340 -0.0118 -0.0673 -0.0072 -0.0179 0.0020 -0.0028 -0.0027 -0.0099 ( 49.24%) 0.7017* C 16 s( 31.27%)p 2.20( 68.70%)d 0.00( 0.04%) -0.0000 0.5591 0.0079 0.0010 0.5298 -0.0169 -0.6358 -0.0160 0.0312 -0.0223 -0.0171 0.0039 -0.0013 -0.0013 -0.0082 24. (1.97843) BD ( 1) C 15 - H 21 ( 62.42%) 0.7901* C 15 s( 23.88%)p 3.18( 76.06%)d 0.00( 0.06%) 0.0001 -0.4887 -0.0042 0.0004 0.0686 0.0064 0.5263 0.0063 0.6919 -0.0124 -0.0021 -0.0017 -0.0206 0.0077 -0.0122 ( 37.58%) 0.6130* H 21 s(100.00%) -1.0000 -0.0014 25. (1.97193) BD ( 1) C 15 - H 22 ( 62.66%) 0.7916* C 15 s( 24.17%)p 3.14( 75.77%)d 0.00( 0.06%) 0.0002 -0.4915 -0.0059 0.0001 0.1628 0.0076 0.4655 0.0109 -0.7171 0.0113 -0.0038 0.0058 0.0187 0.0054 -0.0141 ( 37.34%) 0.6111* H 22 s(100.00%) -1.0000 -0.0022 26. (1.98986) BD ( 1) C 16 - C 17 ( 50.32%) 0.7093* C 16 s( 38.85%)p 1.57( 61.11%)d 0.00( 0.04%) 0.0001 0.6230 -0.0205 0.0013 -0.0395 -0.0277 0.5411 0.0345 0.5606 0.0207 -0.0004 0.0005 0.0173 -0.0080 0.0062 ( 49.68%) 0.7049* C 17 s( 39.62%)p 1.52( 60.34%)d 0.00( 0.04%) 0.0002 0.6292 -0.0173 0.0018 0.0398 -0.0173 -0.5306 -0.0263 -0.5643 -0.0288 -0.0036 -0.0010 0.0173 -0.0081 0.0058 27. (1.97727) BD ( 2) C 16 - C 17 ( 49.03%) 0.7002* C 16 s( 0.01%)p99.99( 99.91%)d 6.84( 0.08%) 0.0000 0.0005 0.0107 0.0007 0.6837 -0.0228 0.5474 -0.0178 -0.4807 0.0088 0.0120 0.0145 0.0013 -0.0121 -0.0171 ( 50.97%) 0.7139* C 17 s( 0.01%)p99.99( 99.91%)d 5.96( 0.08%) -0.0000 0.0003 0.0112 0.0018 0.6818 -0.0233 0.5557 -0.0147 -0.4738 0.0166 -0.0117 -0.0148 -0.0028 0.0108 0.0171 28. (1.98179) BD ( 1) C 16 - H 20 ( 61.56%) 0.7846* C 16 s( 29.84%)p 2.35( 70.10%)d 0.00( 0.06%) 0.0003 -0.5461 -0.0109 0.0019 0.4984 -0.0082 -0.0319 0.0026 0.6719 -0.0059 0.0024 -0.0201 0.0024 -0.0075 -0.0103 ( 38.44%) 0.6200* H 20 s(100.00%) -1.0000 -0.0020 29. (1.98359) BD ( 1) C 17 - H 18 ( 61.18%) 0.7822* C 17 s( 30.31%)p 2.30( 69.63%)d 0.00( 0.06%) -0.0003 0.5504 0.0120 0.0001 0.4906 -0.0176 -0.0286 0.0194 0.6737 0.0140 -0.0036 0.0208 -0.0017 0.0077 0.0092 ( 38.82%) 0.6230* H 18 s(100.00%) 1.0000 0.0024 30. (1.98433) BD ( 1) C 17 - H 19 ( 61.15%) 0.7820* C 17 s( 30.03%)p 2.33( 69.91%)d 0.00( 0.06%) -0.0003 0.5480 0.0028 -0.0017 -0.5397 0.0062 0.6378 0.0041 -0.0281 0.0171 -0.0204 0.0039 -0.0027 -0.0025 -0.0110 ( 38.85%) 0.6233* H 19 s(100.00%) 1.0000 0.0014 31. (1.99941) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 32. (1.99897) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 33. (1.99899) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0004 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 34. (1.99907) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 35. (1.99901) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 0.0001 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 36. (1.99896) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 37. (1.99840) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 38. (1.99983) CR ( 1) O 8 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 39. (1.99939) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 40. (1.99926) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 41. (1.99902) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 42. (1.99899) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0003 0.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 43. (1.97916) LP ( 1) O 8 s( 49.41%)p 1.02( 50.55%)d 0.00( 0.04%) -0.0001 0.7029 0.0046 -0.0015 0.5833 -0.0014 -0.4033 0.0024 0.0514 -0.0002 0.0187 -0.0014 0.0012 -0.0054 0.0038 44. (1.91458) LP ( 2) O 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0009 0.0000 0.0000 0.0609 -0.0001 -0.0376 0.0001 -0.9971 0.0025 0.0018 0.0196 -0.0168 -0.0006 0.0031 45. (0.00233) RY*( 1) C 1 s( 0.27%)p99.99( 92.78%)d25.83( 6.95%) 0.0000 -0.0002 0.0518 0.0036 -0.0111 -0.5549 -0.0126 -0.7872 -0.0003 -0.0047 0.0642 0.0160 0.0111 0.2541 -0.0210 46. (0.00075) RY*( 2) C 1 s( 0.00%)p 1.00( 56.68%)d 0.76( 43.32%) 0.0000 -0.0001 0.0017 0.0000 -0.0008 -0.0431 0.0005 0.0257 0.0122 0.7511 -0.0460 -0.4307 0.4894 0.0099 -0.0773 47. (0.00054) RY*( 3) C 1 s( 12.35%)p 6.96( 85.98%)d 0.13( 1.66%) -0.0000 -0.0178 0.3509 0.0096 -0.0064 0.7480 0.0128 -0.5441 -0.0009 0.0636 -0.0648 -0.0065 -0.0070 -0.1016 0.0450 48. (0.00006) RY*( 4) C 1 s( 0.00%)p 1.00( 43.35%)d 1.31( 56.65%) 49. (0.00003) RY*( 5) C 1 s( 0.89%)p 6.93( 6.17%)d99.99( 92.94%) 50. (0.00001) RY*( 6) C 1 s( 0.04%)p44.46( 1.80%)d99.99( 98.16%) 51. (0.00001) RY*( 7) C 1 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 52. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 53. (0.00002) RY*( 9) C 1 s( 85.98%)p 0.15( 12.48%)d 0.02( 1.54%) 54. (0.00000) RY*(10) C 1 s( 0.58%)p 1.53( 0.89%)d99.99( 98.53%) 55. (0.00449) RY*( 1) C 2 s( 3.59%)p25.19( 90.52%)d 1.64( 5.89%) -0.0000 -0.0092 0.1883 0.0198 0.0147 0.7942 -0.0134 -0.5190 0.0014 0.0683 0.2273 -0.0158 0.0124 -0.0795 0.0220 56. (0.00375) RY*( 2) C 2 s( 0.04%)p99.99( 95.66%)d99.99( 4.31%) -0.0000 -0.0044 0.0185 0.0007 0.0086 -0.5445 0.0108 -0.8123 0.0002 -0.0040 -0.0393 -0.0129 -0.0085 -0.2024 0.0182 57. (0.00163) RY*( 3) C 2 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0019 0.0003 -0.0008 -0.0569 0.0005 0.0335 0.0120 0.9112 0.0276 0.3021 -0.2660 -0.0087 0.0488 58. (0.00068) RY*( 4) C 2 s( 0.02%)p 8.20( 0.14%)d99.99( 99.84%) 0.0000 0.0000 0.0132 0.0010 0.0004 0.0002 -0.0003 0.0005 -0.0088 -0.0369 0.0269 -0.5927 -0.8013 0.0643 -0.0115 59. (0.00037) RY*( 5) C 2 s( 92.42%)p 0.04( 3.41%)d 0.05( 4.17%) 0.0000 0.0027 0.9613 -0.0148 -0.0112 -0.1136 0.0016 0.1448 -0.0009 -0.0097 -0.1224 -0.0064 0.0037 -0.1629 0.0107 60. (0.00024) RY*( 6) C 2 s( 3.77%)p 1.07( 4.05%)d24.47( 92.19%) -0.0000 -0.0021 0.1940 0.0053 0.0121 -0.1065 0.0208 -0.1689 -0.0001 0.0019 0.1611 0.0528 0.0458 0.9425 -0.0517 61. (0.00014) RY*( 7) C 2 s( 0.01%)p99.99( 16.42%)d99.99( 83.57%) 0.0000 0.0001 0.0104 -0.0031 -0.0010 0.0239 0.0007 -0.0151 0.0143 -0.4040 0.0570 0.7356 -0.5269 -0.0203 0.1153 62. (0.00007) RY*( 8) C 2 s( 13.46%)p 0.32( 4.30%)d 6.11( 82.24%) 63. (0.00004) RY*( 9) C 2 s( 60.13%)p 0.03( 2.06%)d 0.63( 37.81%) 64. (0.00001) RY*(10) C 2 s( 26.60%)p 0.00( 0.08%)d 2.76( 73.32%) 65. (0.00436) RY*( 1) C 3 s( 0.33%)p99.99( 92.17%)d22.43( 7.50%) -0.0000 0.0132 0.0549 0.0126 0.0052 0.1076 0.0259 0.9531 -0.0007 -0.0318 0.0715 -0.0146 -0.0069 -0.2629 -0.0216 66. (0.00237) RY*( 2) C 3 s( 0.00%)p 1.00( 96.47%)d 0.04( 3.53%) -0.0000 0.0001 0.0011 -0.0009 0.0206 -0.9729 -0.0046 0.1126 0.0013 -0.0710 0.1756 0.0045 0.0129 0.0652 0.0042 67. (0.00060) RY*( 3) C 3 s( 0.14%)p19.98( 2.87%)d99.99( 96.98%) -0.0000 0.0002 0.0374 0.0063 -0.0006 -0.0173 0.0009 0.0084 0.0100 0.1681 -0.0394 -0.9640 0.1524 0.0593 -0.1107 68. (0.00044) RY*( 4) C 3 s( 0.50%)p99.99( 88.25%)d22.64( 11.25%) -0.0000 0.0003 0.0705 0.0007 -0.0002 -0.0612 0.0013 0.0313 -0.0016 0.9369 0.0050 0.2063 0.2629 -0.0276 0.0072 69. (0.00028) RY*( 5) C 3 s( 96.92%)p 0.01( 1.26%)d 0.02( 1.83%) -0.0000 0.0013 0.9780 0.1127 -0.0004 0.0065 0.0156 -0.0906 -0.0007 -0.0637 0.0962 0.0085 -0.0409 -0.0821 0.0232 70. (0.00007) RY*( 6) C 3 s( 2.07%)p 1.67( 3.45%)d45.58( 94.47%) 71. (0.00004) RY*( 7) C 3 s( 66.26%)p 0.00( 0.24%)d 0.51( 33.50%) 72. (0.00003) RY*( 8) C 3 s( 4.33%)p 1.61( 6.96%)d20.49( 88.71%) 73. (0.00001) RY*( 9) C 3 s( 0.36%)p23.72( 8.44%)d99.99( 91.20%) 74. (0.00001) RY*(10) C 3 s( 29.13%)p 0.00( 0.02%)d 2.43( 70.85%) 75. (0.00481) RY*( 1) C 4 s( 2.77%)p32.89( 90.96%)d 2.27( 6.27%) -0.0000 -0.0011 0.1663 0.0023 -0.0190 -0.9162 -0.0056 -0.2565 -0.0016 -0.0635 -0.1903 0.0038 -0.0065 -0.1621 0.0126 76. (0.00399) RY*( 2) C 4 s( 1.11%)p85.91( 95.30%)d 3.23( 3.59%) 0.0000 -0.0067 0.1050 0.0048 0.0004 0.2762 0.0146 -0.9313 -0.0022 0.0961 0.1113 -0.0373 -0.0081 -0.1476 0.0163 77. (0.00179) RY*( 3) C 4 s( 0.00%)p 1.00( 85.93%)d 0.16( 14.07%) 0.0000 0.0011 0.0030 0.0009 -0.0020 -0.0859 0.0007 0.0738 0.0120 0.9199 -0.0230 -0.2828 -0.2416 0.0402 -0.0164 78. (0.00071) RY*( 4) C 4 s( 2.41%)p 0.67( 1.60%)d39.82( 95.99%) -0.0000 0.0007 0.1552 0.0046 0.0024 0.0118 -0.0019 0.0428 -0.0104 0.1181 -0.0252 -0.3749 0.8996 -0.0435 -0.0863 79. (0.00055) RY*( 5) C 4 s( 85.19%)p 0.05( 4.67%)d 0.12( 10.15%) -0.0000 0.0034 0.9229 0.0072 0.0102 0.1063 -0.0070 0.1865 0.0010 -0.0214 0.2072 0.0361 -0.1467 -0.1721 0.0780 80. (0.00021) RY*( 6) C 4 s( 8.38%)p 0.34( 2.84%)d10.59( 88.77%) 0.0000 -0.0020 0.2858 0.0466 -0.0034 0.0950 0.0207 -0.1295 -0.0006 -0.0468 -0.6204 -0.0235 -0.0392 0.7032 -0.0790 81. (0.00014) RY*( 7) C 4 s( 0.14%)p89.65( 12.39%)d99.99( 87.48%) 0.0000 0.0003 0.0363 0.0078 0.0004 -0.0155 0.0027 -0.0104 -0.0119 0.3512 -0.0222 0.8753 0.3202 0.0426 0.0616 82. (0.00006) RY*( 8) C 4 s( 0.08%)p77.70( 6.38%)d99.99( 93.54%) 83. (0.00005) RY*( 9) C 4 s( 68.95%)p 0.00( 0.01%)d 0.45( 31.04%) 84. (0.00001) RY*(10) C 4 s( 31.01%)p 0.00( 0.03%)d 2.22( 68.96%) 85. (0.00396) RY*( 1) C 5 s( 0.16%)p99.99( 92.51%)d44.76( 7.33%) -0.0000 0.0077 0.0397 0.0023 0.0248 0.5466 -0.0062 -0.7888 0.0002 0.0593 -0.2517 0.0179 -0.0158 0.0946 -0.0191 86. (0.00249) RY*( 2) C 5 s( 0.01%)p 1.00( 97.44%)d 0.03( 2.55%) -0.0000 0.0043 0.0026 0.0065 0.0026 -0.8010 0.0228 -0.5755 0.0003 0.0338 0.1131 -0.0023 0.0072 0.1119 0.0115 87. (0.00062) RY*( 3) C 5 s( 5.65%)p 5.99( 33.86%)d10.70( 60.49%) -0.0000 -0.0012 0.2356 0.0320 0.0057 0.0102 -0.0010 -0.0349 -0.0089 -0.5807 0.0457 -0.5433 -0.5527 0.0418 -0.0199 88. (0.00055) RY*( 4) C 5 s( 9.90%)p 4.89( 48.45%)d 4.21( 41.65%) -0.0000 -0.0015 0.3111 0.0467 0.0061 0.0076 -0.0008 -0.0499 0.0051 -0.6942 0.0260 0.3083 0.5633 -0.0566 -0.0158 89. (0.00035) RY*( 5) C 5 s( 80.96%)p 0.17( 13.59%)d 0.07( 5.45%) -0.0000 0.0045 0.8946 0.0963 0.0123 -0.0375 -0.0056 0.0413 -0.0034 0.3641 -0.0285 0.1104 -0.1230 -0.1568 0.0431 90. (0.00010) RY*( 6) C 5 s( 2.14%)p 1.16( 2.48%)d44.49( 95.38%) 91. (0.00004) RY*( 7) C 5 s( 69.98%)p 0.00( 0.29%)d 0.42( 29.72%) 92. (0.00005) RY*( 8) C 5 s( 1.49%)p 3.55( 5.28%)d62.66( 93.23%) 93. (0.00003) RY*( 9) C 5 s( 3.96%)p 1.42( 5.63%)d22.86( 90.41%) 94. (0.00001) RY*(10) C 5 s( 25.77%)p 0.02( 0.61%)d 2.86( 73.62%) 95. (0.00442) RY*( 1) C 6 s( 2.20%)p42.46( 93.22%)d 2.09( 4.59%) -0.0000 -0.0076 0.1473 0.0145 -0.0039 0.4109 0.0193 0.8733 -0.0010 0.0140 -0.0575 0.0074 0.0087 0.2048 0.0228 96. (0.00380) RY*( 2) C 6 s( 0.73%)p99.99( 94.75%)d 6.23( 4.53%) -0.0000 -0.0073 0.0848 0.0047 0.0113 -0.8907 0.0007 0.3848 0.0005 -0.0766 -0.2091 0.0068 -0.0115 0.0291 0.0226 97. (0.00173) RY*( 3) C 6 s( 0.01%)p99.99( 85.18%)d99.99( 14.81%) 0.0000 0.0004 0.0086 -0.0053 -0.0011 -0.0707 -0.0001 0.0160 0.0120 0.9200 -0.0314 -0.0580 0.3774 -0.0140 -0.0335 98. (0.00067) RY*( 4) C 6 s( 0.00%)p 1.00( 1.56%)d63.08( 98.44%) 0.0000 0.0001 0.0038 -0.0026 0.0006 -0.0075 -0.0004 0.0065 -0.0115 0.1240 0.0442 0.9728 -0.1424 -0.0530 0.1138 99. (0.00047) RY*( 5) C 6 s( 83.76%)p 0.03( 2.92%)d 0.16( 13.32%) 0.0000 0.0034 0.9152 0.0024 -0.0118 0.0770 -0.0068 -0.1518 -0.0012 0.0063 -0.2680 -0.0136 -0.0461 -0.2414 0.0270 100. (0.00020) RY*( 6) C 6 s( 12.66%)p 0.20( 2.58%)d 6.69( 84.76%) -0.0000 -0.0005 0.3553 -0.0187 0.0196 -0.1583 -0.0046 -0.0117 0.0015 -0.0130 0.8484 -0.0112 0.0776 0.3484 0.0177 101. (0.00013) RY*( 7) C 6 s( 0.41%)p32.06( 13.09%)d99.99( 86.50%) 0.0000 0.0000 0.0057 0.0636 -0.0007 0.0270 -0.0011 0.0160 0.0130 -0.3603 -0.0180 0.1734 0.9003 -0.1530 -0.0238 102. (0.00010) RY*( 8) C 6 s( 6.96%)p 0.88( 6.10%)d12.50( 86.94%) 0.0000 -0.0024 -0.0713 0.2539 0.0040 -0.0228 -0.0137 0.2422 -0.0009 0.0409 0.3884 -0.0825 -0.1238 -0.8335 -0.0405 103. (0.00005) RY*( 9) C 6 s( 74.38%)p 0.01( 0.64%)d 0.34( 24.97%) 104. (0.00001) RY*(10) C 6 s( 18.94%)p 0.00( 0.07%)d 4.28( 81.00%) 105. (0.00590) RY*( 1) C 7 s( 0.71%)p99.99( 94.65%)d 6.56( 4.64%) 0.0000 0.0359 0.0687 -0.0326 0.0107 -0.9635 -0.0035 0.1188 0.0009 -0.0625 0.1102 0.0102 0.0121 0.1817 -0.0313 106. (0.00382) RY*( 2) C 7 s( 0.16%)p99.99( 90.20%)d61.56( 9.64%) -0.0000 -0.0083 0.0370 -0.0112 0.0152 0.0601 0.0103 0.9471 0.0006 -0.0334 -0.0202 -0.0230 -0.0086 -0.3050 0.0489 107. (0.00165) RY*( 3) C 7 s( 0.00%)p 1.00( 17.98%)d 4.56( 82.02%) 0.0000 -0.0000 -0.0004 0.0008 -0.0010 0.0255 0.0005 -0.0166 0.0152 -0.4227 0.0128 0.8443 0.3139 -0.0629 0.0686 108. (0.00082) RY*( 4) C 7 s( 46.48%)p 0.01( 0.25%)d 1.15( 53.26%) 0.0000 0.0031 0.6771 -0.0801 0.0266 0.0236 -0.0053 0.0354 0.0016 -0.0009 -0.6851 0.0348 -0.0207 0.2473 0.0197 109. (0.00065) RY*( 5) C 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 -0.0001 0.0029 0.0034 -0.0004 0.0015 0.0001 0.0037 0.0092 -0.0103 0.0597 0.3357 -0.9351 0.0248 0.0924 110. (0.00025) RY*( 6) C 7 s( 13.39%)p 0.82( 10.97%)d 5.65( 75.64%) -0.0000 0.0185 0.3268 0.1634 0.0230 -0.1790 0.0215 -0.2767 0.0008 0.0111 0.0007 -0.0750 -0.0157 -0.8021 0.3274 111. (0.00018) RY*( 7) C 7 s( 41.91%)p 0.08( 3.16%)d 1.31( 54.93%) -0.0000 -0.0105 0.6473 0.0069 -0.0227 0.1707 -0.0006 0.0440 -0.0016 -0.0031 0.7125 -0.0143 0.0435 0.1933 -0.0459 112. (0.00017) RY*( 8) C 7 s( 0.04%)p99.99( 81.99%)d99.99( 17.97%) 0.0000 0.0004 -0.0051 0.0196 0.0015 0.0499 -0.0002 -0.0379 -0.0131 -0.9032 -0.0160 -0.3994 -0.1368 0.0203 -0.0274 113. (0.00006) RY*( 9) C 7 s( 73.80%)p 0.01( 0.74%)d 0.34( 25.45%) 114. (0.00001) RY*(10) C 7 s( 23.70%)p 0.01( 0.14%)d 3.21( 76.16%) 115. (0.00097) RY*( 1) O 8 s( 6.12%)p13.67( 83.63%)d 1.68( 10.25%) 0.0000 0.0070 0.2471 0.0080 0.0050 -0.4998 0.0155 0.7634 -0.0003 -0.0584 -0.2178 0.0199 -0.0030 0.2327 0.0229 116. (0.00077) RY*( 2) O 8 s( 0.00%)p 1.00( 84.13%)d 0.19( 15.87%) 0.0000 -0.0000 0.0020 0.0020 0.0001 -0.0550 -0.0000 0.0341 -0.0014 0.9149 -0.0002 -0.3485 -0.1896 0.0271 -0.0238 117. (0.00017) RY*( 3) O 8 s( 89.29%)p 0.07( 6.10%)d 0.05( 4.61%) 0.0000 -0.0021 0.8521 0.4085 0.0005 0.2169 0.0114 -0.1168 -0.0004 0.0137 0.1780 -0.0098 0.0174 0.0934 0.0725 118. (0.00006) RY*( 4) O 8 s( 4.09%)p19.56( 80.06%)d 3.87( 15.85%) 119. (0.00004) RY*( 5) O 8 s( 7.33%)p 2.17( 15.89%)d10.48( 76.78%) 120. (0.00001) RY*( 6) O 8 s( 90.18%)p 0.08( 7.25%)d 0.03( 2.57%) 121. (0.00000) RY*( 7) O 8 s( 0.01%)p 1.00( 12.70%)d 6.87( 87.29%) 122. (0.00001) RY*( 8) O 8 s( 0.02%)p99.99( 3.18%)d99.99( 96.81%) 123. (0.00001) RY*( 9) O 8 s( 2.03%)p 2.83( 5.74%)d45.44( 92.23%) 124. (0.00001) RY*(10) O 8 s( 0.97%)p 1.61( 1.57%)d99.99( 97.46%) 125. (0.00058) RY*( 1) H 9 s(100.00%) -0.0032 1.0000 126. (0.00218) RY*( 1) C 10 s( 0.00%)p 1.00( 91.87%)d 0.09( 8.12%) -0.0000 -0.0007 0.0051 0.0026 0.0139 0.9479 -0.0024 -0.1283 0.0010 0.0600 -0.2683 0.0022 -0.0170 -0.0915 0.0240 127. (0.00079) RY*( 2) C 10 s( 0.00%)p 1.00( 57.87%)d 0.73( 42.13%) 0.0000 -0.0001 0.0012 -0.0003 -0.0008 -0.0426 0.0005 0.0330 0.0146 0.7587 0.0413 0.0216 -0.6455 0.0209 0.0448 128. (0.00044) RY*( 3) C 10 s( 7.74%)p11.86( 91.84%)d 0.05( 0.42%) 0.0000 -0.0211 0.2772 -0.0118 -0.0039 0.1224 -0.0110 0.9499 -0.0000 -0.0315 -0.0133 -0.0082 0.0066 -0.0165 0.0603 129. (0.00011) RY*( 4) C 10 s( 0.06%)p99.99( 42.12%)d99.99( 57.82%) -0.0000 0.0002 0.0245 0.0021 0.0011 -0.0383 -0.0004 0.0158 -0.0135 0.6475 -0.0380 -0.0454 0.7553 -0.0366 -0.0529 130. (0.00007) RY*( 5) C 10 s( 72.29%)p 0.09( 6.53%)d 0.29( 21.18%) 131. (0.00001) RY*( 6) C 10 s( 15.62%)p 0.50( 7.77%)d 4.90( 76.61%) 132. (0.00001) RY*( 7) C 10 s( 0.06%)p 0.96( 0.05%)d99.99( 99.89%) 133. (0.00001) RY*( 8) C 10 s( 99.72%)p 0.00( 0.12%)d 0.00( 0.16%) 134. (0.00001) RY*( 9) C 10 s( 4.55%)p 0.33( 1.50%)d20.65( 93.96%) 135. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 136. (0.00153) RY*( 1) H 11 s(100.00%) -0.0022 1.0000 137. (0.00085) RY*( 1) H 12 s(100.00%) -0.0008 1.0000 138. (0.00085) RY*( 1) H 13 s(100.00%) -0.0008 1.0000 139. (0.00129) RY*( 1) H 14 s(100.00%) -0.0025 1.0000 140. (0.00369) RY*( 1) C 15 s( 0.78%)p99.99( 93.21%)d 7.69( 6.01%) 0.0000 -0.0116 0.0866 0.0135 0.0047 -0.1337 -0.0071 -0.3229 -0.0213 -0.8997 0.0197 0.0742 -0.2051 0.1071 0.0255 141. (0.00264) RY*( 2) C 15 s( 0.60%)p99.99( 89.65%)d16.35( 9.75%) -0.0000 0.0071 0.0746 0.0187 0.0071 -0.5261 0.0056 0.7612 -0.0024 -0.2004 0.2003 -0.0106 -0.0430 -0.2306 0.0479 142. (0.00060) RY*( 3) C 15 s( 0.51%)p99.99( 60.35%)d76.51( 39.14%) 0.0000 -0.0119 0.0695 -0.0120 0.0046 -0.6919 -0.0022 -0.2993 0.0147 0.1868 0.0073 0.2916 0.4209 0.3585 -0.0266 143. (0.00041) RY*( 4) C 15 s( 3.99%)p 1.17( 4.68%)d22.88( 91.33%) -0.0000 0.0019 0.1997 0.0062 0.0015 0.2153 0.0061 0.0012 0.0078 -0.0186 0.0189 0.8391 0.1193 -0.4272 0.1099 144. (0.00020) RY*( 5) C 15 s( 39.36%)p 0.60( 23.68%)d 0.94( 36.96%) -0.0000 -0.0077 0.6257 -0.0441 0.0147 -0.2743 0.0113 -0.3258 -0.0086 0.2346 -0.0541 -0.2332 -0.3750 -0.4123 0.0402 145. (0.00009) RY*( 6) C 15 s( 42.90%)p 0.29( 12.27%)d 1.04( 44.83%) 146. (0.00001) RY*( 7) C 15 s( 99.56%)p 0.00( 0.27%)d 0.00( 0.18%) 147. (0.00001) RY*( 8) C 15 s( 0.03%)p99.99( 6.30%)d99.99( 93.67%) 148. (0.00001) RY*( 9) C 15 s( 12.31%)p 0.78( 9.58%)d 6.35( 78.11%) 149. (0.00001) RY*(10) C 15 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 150. (0.00371) RY*( 1) C 16 s( 4.06%)p21.10( 85.76%)d 2.50( 10.18%) -0.0000 0.0178 0.2008 0.0037 0.0158 0.6550 0.0071 -0.4858 0.0293 0.4374 0.1378 0.1810 -0.0566 0.1194 0.1805 151. (0.00314) RY*( 2) C 16 s( 9.10%)p 9.86( 89.74%)d 0.13( 1.16%) -0.0000 0.0091 0.2996 -0.0347 -0.0240 -0.0493 0.0355 -0.6313 0.0249 -0.7029 -0.0373 -0.0585 0.0610 -0.0542 -0.0115 152. (0.00205) RY*( 3) C 16 s( 8.06%)p10.03( 80.81%)d 1.38( 11.13%) 0.0000 -0.0124 0.2815 0.0347 -0.0268 -0.6697 -0.0187 -0.3546 0.0114 0.4825 0.0329 0.1093 -0.1399 -0.2805 0.0025 153. (0.00042) RY*( 4) C 16 s( 66.70%)p 0.21( 14.29%)d 0.29( 19.01%) -0.0000 -0.0026 0.8103 0.1023 0.0071 -0.0078 0.0098 0.3764 0.0102 -0.0302 -0.1688 0.0043 -0.1478 0.3716 0.0411 154. (0.00014) RY*( 5) C 16 s( 10.05%)p 0.12( 1.23%)d 8.83( 88.72%) 0.0000 -0.0019 0.1701 0.2674 0.0067 -0.0337 -0.0144 0.0790 -0.0145 0.0669 0.3032 -0.3433 0.6998 -0.1443 0.4086 155. (0.00005) RY*( 6) C 16 s( 3.55%)p 2.79( 9.90%)d24.35( 86.54%) 156. (0.00003) RY*( 7) C 16 s( 28.42%)p 0.13( 3.78%)d 2.39( 67.80%) 157. (0.00001) RY*( 8) C 16 s( 39.29%)p 0.01( 0.32%)d 1.54( 60.39%) 158. (0.00001) RY*( 9) C 16 s( 3.38%)p 3.23( 10.92%)d25.35( 85.70%) 159. (0.00000) RY*(10) C 16 s( 27.42%)p 0.12( 3.42%)d 2.52( 69.15%) 160. (0.00377) RY*( 1) C 17 s( 0.48%)p99.99( 90.86%)d18.13( 8.66%) 0.0000 -0.0099 0.0671 0.0132 -0.0195 -0.6703 0.0149 0.4912 -0.0073 -0.4663 0.1557 0.1452 0.0043 0.0818 0.1859 161. (0.00151) RY*( 2) C 17 s( 16.60%)p 5.01( 83.25%)d 0.01( 0.15%) -0.0000 0.0022 0.4048 -0.0466 -0.0096 -0.0641 -0.0369 0.5481 -0.0369 0.7246 -0.0212 0.0298 -0.0080 -0.0085 -0.0057 162. (0.00039) RY*( 3) C 17 s( 16.22%)p 4.49( 72.91%)d 0.67( 10.86%) 0.0000 -0.0160 0.3615 0.1769 -0.0235 -0.5833 -0.0091 -0.5912 0.0206 0.1959 -0.2281 0.0298 0.0428 -0.2214 0.0697 163. (0.00007) RY*( 4) C 17 s( 51.53%)p 0.61( 31.44%)d 0.33( 17.03%) 164. (0.00005) RY*( 5) C 17 s( 5.15%)p 0.53( 2.71%)d17.88( 92.14%) 165. (0.00000) RY*( 6) C 17 s( 93.12%)p 0.04( 3.56%)d 0.04( 3.32%) 166. (0.00001) RY*( 7) C 17 s( 8.80%)p 0.70( 6.15%)d 9.67( 85.05%) 167. (0.00001) RY*( 8) C 17 s( 0.37%)p 0.43( 0.16%)d99.99( 99.47%) 168. (0.00001) RY*( 9) C 17 s( 4.94%)p 0.54( 2.67%)d18.69( 92.39%) 169. (0.00001) RY*(10) C 17 s( 2.80%)p 2.32( 6.50%)d32.42( 90.70%) 170. (0.00099) RY*( 1) H 18 s(100.00%) -0.0024 1.0000 171. (0.00079) RY*( 1) H 19 s(100.00%) -0.0014 1.0000 172. (0.00091) RY*( 1) H 20 s(100.00%) -0.0020 1.0000 173. (0.00118) RY*( 1) H 21 s(100.00%) -0.0014 1.0000 174. (0.00137) RY*( 1) H 22 s(100.00%) -0.0022 1.0000 175. (0.00102) RY*( 1) H 23 s(100.00%) -0.0019 1.0000 176. (0.00106) RY*( 1) H 24 s(100.00%) -0.0012 1.0000 177. (0.00083) RY*( 1) H 25 s(100.00%) -0.0006 1.0000 178. (0.00083) RY*( 1) H 26 s(100.00%) -0.0006 1.0000 179. (0.01384) BD*( 1) C 1 - C 2 ( 51.29%) 0.7162* C 1 s( 26.18%)p 2.82( 73.78%)d 0.00( 0.05%) 0.0004 0.5116 -0.0072 0.0005 -0.6754 0.0006 0.5272 0.0004 -0.0606 0.0000 -0.0187 0.0021 -0.0016 0.0046 -0.0103 ( 48.71%) -0.6979* C 2 s( 30.67%)p 2.26( 69.30%)d 0.00( 0.03%) -0.0001 0.5538 0.0046 -0.0017 0.6520 -0.0091 -0.5141 0.0026 0.0592 -0.0007 -0.0134 0.0018 -0.0013 0.0044 -0.0099 180. (0.00570) BD*( 1) C 1 - H 24 ( 37.09%) 0.6090* C 1 s( 25.20%)p 2.97( 74.74%)d 0.00( 0.06%) 0.0000 -0.5020 -0.0019 0.0002 -0.7336 -0.0023 -0.4563 0.0147 -0.0276 -0.0007 -0.0195 -0.0010 -0.0007 -0.0082 0.0114 ( 62.91%) -0.7932* H 24 s(100.00%) -1.0000 -0.0012 181. (0.00647) BD*( 1) C 1 - H 25 ( 38.18%) 0.6179* C 1 s( 24.29%)p 3.11( 75.65%)d 0.00( 0.06%) -0.0001 0.4928 0.0017 -0.0001 -0.0661 0.0146 -0.4795 -0.0044 0.7225 0.0012 0.0031 -0.0044 -0.0191 -0.0062 0.0135 ( 61.82%) -0.7862* H 25 s(100.00%) 1.0000 0.0006 182. (0.00648) BD*( 1) C 1 - H 26 ( 38.18%) 0.6179* C 1 s( 24.30%)p 3.11( 75.64%)d 0.00( 0.06%) -0.0001 0.4929 0.0017 -0.0001 0.0195 0.0146 -0.5320 -0.0044 -0.6876 0.0009 0.0009 0.0007 0.0205 -0.0080 0.0115 ( 61.82%) -0.7863* H 26 s(100.00%) 1.0000 0.0006 183. (0.01713) BD*( 1) C 2 - C 3 ( 49.18%) 0.7013* C 2 s( 35.45%)p 1.82( 64.52%)d 0.00( 0.04%) 0.0003 -0.5954 0.0031 -0.0008 0.7422 -0.0018 0.3042 0.0202 0.0357 -0.0009 -0.0097 -0.0016 -0.0003 -0.0125 0.0111 ( 50.82%) -0.7128* C 3 s( 34.76%)p 1.88( 65.20%)d 0.00( 0.04%) -0.0000 -0.5895 0.0071 -0.0010 -0.7526 -0.0153 -0.2896 0.0197 -0.0331 -0.0017 -0.0131 -0.0013 -0.0004 -0.0105 0.0114 184. (0.35556) BD*( 2) C 2 - C 3 ( 50.78%) 0.7126* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 0.0001 -0.0000 -0.0623 0.0003 0.0369 -0.0002 0.9972 -0.0055 -0.0010 -0.0195 0.0037 0.0011 -0.0023 ( 49.22%) -0.7016* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0012 0.0001 0.0001 -0.0596 0.0003 0.0385 -0.0002 0.9973 -0.0048 -0.0004 0.0117 0.0140 -0.0012 0.0003 185. (0.02416) BD*( 1) C 2 - C 7 ( 49.66%) 0.7047* C 2 s( 33.84%)p 1.95( 66.11%)d 0.00( 0.05%) 0.0000 -0.5817 0.0018 -0.0009 -0.1394 -0.0162 -0.8006 -0.0019 0.0215 -0.0009 -0.0059 0.0000 0.0010 0.0172 0.0115 ( 50.34%) -0.7095* C 7 s( 39.56%)p 1.53( 60.39%)d 0.00( 0.04%) 0.0002 -0.6290 -0.0019 -0.0019 0.0355 -0.0242 0.7754 -0.0078 -0.0267 -0.0012 -0.0038 0.0002 0.0011 0.0180 0.0096 186. (0.01860) BD*( 1) C 3 - C 4 ( 50.62%) 0.7115* C 3 s( 34.97%)p 1.86( 64.99%)d 0.00( 0.04%) 0.0000 0.5913 -0.0080 0.0008 -0.6451 -0.0203 0.4794 -0.0133 -0.0577 -0.0011 -0.0162 0.0019 -0.0016 0.0027 -0.0112 ( 49.38%) -0.7027* C 4 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.04%) -0.0001 0.5900 -0.0042 0.0006 0.6231 -0.0044 -0.5096 -0.0166 0.0574 0.0008 -0.0158 0.0021 -0.0014 0.0039 -0.0107 187. (0.01136) BD*( 1) C 3 - H 23 ( 38.17%) 0.6178* C 3 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0004 0.5497 0.0114 -0.0014 -0.1132 0.0022 -0.8268 0.0086 0.0245 -0.0002 0.0055 -0.0000 -0.0012 -0.0192 -0.0127 ( 61.83%) -0.7863* H 23 s(100.00%) 1.0000 0.0019 188. (0.01968) BD*( 1) C 4 - C 5 ( 49.51%) 0.7036* C 4 s( 34.55%)p 1.89( 65.41%)d 0.00( 0.04%) 0.0001 -0.5878 0.0012 -0.0010 -0.1014 0.0086 -0.8020 -0.0085 0.0203 0.0020 -0.0050 0.0002 0.0009 0.0153 0.0109 ( 50.49%) -0.7106* C 5 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.04%) 0.0001 -0.5863 0.0075 -0.0013 0.1275 0.0171 0.7991 0.0071 -0.0264 0.0037 -0.0029 0.0001 0.0012 0.0161 0.0113 189. (0.35563) BD*( 2) C 4 - C 5 ( 50.53%) 0.7108* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0007 0.0021 0.0001 -0.0635 0.0010 0.0339 -0.0022 0.9972 -0.0055 -0.0005 0.0097 0.0162 -0.0015 0.0001 ( 49.47%) -0.7034* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 0.0032 0.0004 -0.0631 0.0019 0.0424 -0.0008 0.9969 -0.0034 0.0013 0.0061 -0.0176 0.0004 0.0023 190. (0.02309) BD*( 1) C 4 - C 15 ( 49.95%) 0.7068* C 4 s( 30.60%)p 2.27( 69.37%)d 0.00( 0.04%) -0.0000 -0.5531 -0.0039 0.0015 0.7725 -0.0150 0.3084 0.0048 0.0383 -0.0002 -0.0109 -0.0010 -0.0002 -0.0110 0.0106 ( 50.05%) -0.7074* C 15 s( 26.28%)p 2.80( 73.68%)d 0.00( 0.05%) -0.0002 -0.5125 0.0070 -0.0003 -0.7948 -0.0069 -0.3218 0.0090 -0.0381 0.0028 -0.0141 -0.0019 -0.0005 -0.0126 0.0100 191. (0.02009) BD*( 1) C 5 - C 6 ( 50.88%) 0.7133* C 5 s( 34.37%)p 1.91( 65.59%)d 0.00( 0.04%) 0.0000 0.5862 -0.0092 0.0010 0.7462 -0.0002 0.3120 0.0249 0.0344 -0.0000 0.0101 0.0017 0.0004 0.0135 -0.0114 ( 49.12%) -0.7009* C 6 s( 35.56%)p 1.81( 64.40%)d 0.00( 0.04%) -0.0003 0.5963 -0.0043 0.0009 -0.7460 -0.0118 -0.2934 0.0132 -0.0331 -0.0018 0.0119 0.0012 0.0004 0.0102 -0.0109 192. (0.02038) BD*( 1) C 5 - H 14 ( 37.21%) 0.6100* C 5 s( 31.23%)p 2.20( 68.72%)d 0.00( 0.05%) -0.0004 0.5587 0.0116 -0.0018 -0.6495 0.0143 0.5111 -0.0020 -0.0626 -0.0037 -0.0188 0.0022 -0.0017 0.0037 -0.0122 ( 62.79%) -0.7924* H 14 s(100.00%) 1.0000 0.0025 193. (0.02873) BD*( 1) C 6 - C 7 ( 49.28%) 0.7020* C 6 s( 33.98%)p 1.94( 65.97%)d 0.00( 0.04%) 0.0001 -0.5830 -0.0002 -0.0010 -0.6522 -0.0118 0.4803 -0.0110 -0.0587 -0.0003 0.0169 -0.0022 0.0016 -0.0052 0.0114 ( 50.72%) -0.7121* C 7 s( 37.64%)p 1.66( 62.32%)d 0.00( 0.04%) 0.0001 -0.6135 -0.0041 -0.0014 0.5884 -0.0144 -0.5232 -0.0092 0.0545 -0.0005 0.0184 -0.0018 0.0016 -0.0030 0.0090 194. (0.38660) BD*( 2) C 6 - C 7 ( 50.07%) 0.7076* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0013 0.0004 -0.0000 -0.0604 0.0004 0.0383 -0.0001 0.9972 -0.0049 0.0014 0.0094 -0.0181 0.0001 0.0023 ( 49.93%) -0.7066* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0006 0.0001 0.0000 -0.0604 0.0004 0.0367 -0.0002 0.9973 -0.0053 -0.0009 -0.0212 0.0021 0.0012 -0.0023 195. (0.01444) BD*( 1) C 6 - C 10 ( 49.56%) 0.7040* C 6 s( 30.41%)p 2.29( 69.56%)d 0.00( 0.03%) 0.0001 -0.5514 -0.0032 0.0021 -0.1173 0.0068 -0.8253 0.0063 0.0238 0.0002 -0.0054 -0.0000 0.0008 0.0141 0.0103 ( 50.44%) -0.7102* C 10 s( 26.38%)p 2.79( 73.58%)d 0.00( 0.05%) -0.0003 -0.5136 0.0052 -0.0010 0.1209 -0.0001 0.8488 -0.0030 -0.0242 0.0002 -0.0042 0.0002 0.0011 0.0182 0.0105 196. (0.02809) BD*( 1) C 7 - O 8 ( 67.34%) 0.8206* C 7 s( 22.61%)p 3.42( 77.22%)d 0.01( 0.18%) -0.0003 0.4753 -0.0117 -0.0062 0.8042 0.0324 0.3507 -0.0049 0.0361 0.0021 0.0286 0.0026 0.0013 0.0234 -0.0204 ( 32.66%) -0.5715* O 8 s( 29.56%)p 2.38( 70.37%)d 0.00( 0.07%) 0.0000 0.5437 0.0028 0.0002 -0.8071 0.0017 -0.2251 -0.0001 -0.0403 0.0001 0.0030 0.0028 -0.0001 0.0209 -0.0162 197. (0.01263) BD*( 1) O 8 - H 9 ( 24.79%) 0.4979* O 8 s( 21.00%)p 3.76( 78.91%)d 0.00( 0.09%) 0.0001 -0.4580 0.0129 -0.0024 -0.0629 -0.0287 -0.8851 -0.0061 0.0291 -0.0015 0.0069 -0.0007 0.0024 0.0233 0.0172 ( 75.21%) -0.8672* H 9 s(100.00%) -1.0000 -0.0032 198. (0.01101) BD*( 1) C 10 - H 11 ( 39.79%) 0.6308* C 10 s( 24.51%)p 3.08( 75.43%)d 0.00( 0.06%) -0.0001 -0.4951 0.0012 0.0005 -0.8483 0.0046 -0.1798 -0.0187 -0.0449 0.0010 -0.0076 -0.0022 -0.0004 -0.0202 0.0120 ( 60.21%) -0.7759* H 11 s(100.00%) -1.0000 -0.0022 199. (0.00708) BD*( 1) C 10 - H 12 ( 37.76%) 0.6145* C 10 s( 24.54%)p 3.07( 75.40%)d 0.00( 0.06%) 0.0001 -0.4953 -0.0023 0.0001 0.3185 -0.0058 -0.3237 -0.0113 0.7400 -0.0018 0.0057 -0.0135 0.0127 -0.0011 -0.0151 ( 62.24%) -0.7889* H 12 s(100.00%) -1.0000 -0.0008 200. (0.00705) BD*( 1) C 10 - H 13 ( 37.80%) 0.6148* C 10 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) 0.0001 -0.4952 -0.0023 0.0001 0.4043 -0.0060 -0.3762 -0.0113 -0.6701 0.0018 0.0084 0.0155 -0.0136 -0.0019 -0.0103 ( 62.20%) -0.7887* H 13 s(100.00%) -1.0000 -0.0008 201. (0.01596) BD*( 1) C 15 - C 16 ( 49.24%) 0.7017* C 15 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.04%) -0.0002 -0.5063 0.0064 -0.0004 0.5799 0.0156 -0.6340 0.0118 0.0673 0.0072 0.0179 -0.0020 0.0028 0.0027 0.0099 ( 50.76%) -0.7124* C 16 s( 31.27%)p 2.20( 68.70%)d 0.00( 0.04%) 0.0000 -0.5591 -0.0079 -0.0010 -0.5298 0.0169 0.6358 0.0160 -0.0312 0.0223 0.0171 -0.0039 0.0013 0.0013 0.0082 202. (0.01020) BD*( 1) C 15 - H 21 ( 37.58%) 0.6130* C 15 s( 23.88%)p 3.18( 76.06%)d 0.00( 0.06%) -0.0001 0.4887 0.0042 -0.0004 -0.0686 -0.0064 -0.5263 -0.0063 -0.6919 0.0124 0.0021 0.0017 0.0206 -0.0077 0.0122 ( 62.42%) -0.7901* H 21 s(100.00%) 1.0000 0.0014 203. (0.01371) BD*( 1) C 15 - H 22 ( 37.34%) 0.6111* C 15 s( 24.17%)p 3.14( 75.77%)d 0.00( 0.06%) -0.0002 0.4915 0.0059 -0.0001 -0.1628 -0.0076 -0.4655 -0.0109 0.7171 -0.0113 0.0038 -0.0058 -0.0187 -0.0054 0.0141 ( 62.66%) -0.7916* H 22 s(100.00%) 1.0000 0.0022 204. (0.00944) BD*( 1) C 16 - C 17 ( 49.68%) 0.7049* C 16 s( 38.85%)p 1.57( 61.11%)d 0.00( 0.04%) -0.0001 -0.6230 0.0205 -0.0013 0.0395 0.0277 -0.5411 -0.0345 -0.5606 -0.0207 0.0004 -0.0005 -0.0173 0.0080 -0.0062 ( 50.32%) -0.7093* C 17 s( 39.62%)p 1.52( 60.34%)d 0.00( 0.04%) -0.0002 -0.6292 0.0173 -0.0018 -0.0398 0.0173 0.5306 0.0263 0.5643 0.0288 0.0036 0.0010 -0.0173 0.0081 -0.0058 205. (0.02518) BD*( 2) C 16 - C 17 ( 50.97%) 0.7139* C 16 s( 0.01%)p99.99( 99.91%)d 6.84( 0.08%) 0.0000 0.0005 0.0107 0.0007 0.6837 -0.0228 0.5474 -0.0178 -0.4807 0.0088 0.0120 0.0145 0.0013 -0.0121 -0.0171 ( 49.03%) -0.7002* C 17 s( 0.01%)p99.99( 99.91%)d 5.96( 0.08%) -0.0000 0.0003 0.0112 0.0018 0.6818 -0.0233 0.5557 -0.0147 -0.4738 0.0166 -0.0117 -0.0148 -0.0028 0.0108 0.0171 206. (0.01613) BD*( 1) C 16 - H 20 ( 38.44%) 0.6200* C 16 s( 29.84%)p 2.35( 70.10%)d 0.00( 0.06%) -0.0003 0.5461 0.0109 -0.0019 -0.4984 0.0082 0.0319 -0.0026 -0.6719 0.0059 -0.0024 0.0201 -0.0024 0.0075 0.0103 ( 61.56%) -0.7846* H 20 s(100.00%) 1.0000 0.0020 207. (0.01178) BD*( 1) C 17 - H 18 ( 38.82%) 0.6230* C 17 s( 30.31%)p 2.30( 69.63%)d 0.00( 0.06%) 0.0003 -0.5504 -0.0120 -0.0001 -0.4906 0.0176 0.0286 -0.0194 -0.6737 -0.0140 0.0036 -0.0208 0.0017 -0.0077 -0.0092 ( 61.18%) -0.7822* H 18 s(100.00%) -1.0000 -0.0024 208. (0.00939) BD*( 1) C 17 - H 19 ( 38.85%) 0.6233* C 17 s( 30.03%)p 2.33( 69.91%)d 0.00( 0.06%) 0.0003 -0.5480 -0.0028 0.0017 0.5397 -0.0062 -0.6378 -0.0041 0.0281 -0.0171 0.0204 -0.0039 0.0027 0.0025 0.0110 ( 61.15%) -0.7820* H 19 s(100.00%) -1.0000 -0.0014 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 24 88.2 32.5 88.1 31.0 1.6 -- -- -- 3. BD ( 1) C 1 - H 25 33.5 261.9 33.9 263.9 1.2 -- -- -- 4. BD ( 1) C 1 - H 26 142.6 272.0 142.0 273.6 1.2 -- -- -- 5. BD ( 1) C 2 - C 3 92.4 202.0 92.5 203.7 1.6 87.5 19.4 2.7 6. BD ( 2) C 2 - C 3 92.4 202.0 4.2 149.4 89.9 4.1 147.1 89.9 7. BD ( 1) C 2 - C 7 91.6 81.9 91.4 79.0 2.9 87.9 269.2 7.3 8. BD ( 1) C 3 - C 4 94.1 141.9 94.1 145.0 3.0 85.9 319.6 2.3 10. BD ( 1) C 4 - C 5 91.6 81.9 91.6 83.5 1.6 88.4 259.8 2.1 11. BD ( 2) C 4 - C 5 91.6 81.9 4.0 153.1 90.3 4.3 145.8 90.3 13. BD ( 1) C 5 - C 6 87.6 22.0 87.6 24.3 2.3 92.5 200.3 1.7 15. BD ( 1) C 6 - C 7 85.9 321.9 85.9 324.7 2.8 93.9 137.2 4.8 16. BD ( 2) C 6 - C 7 85.9 321.9 175.9 327.5 90.0 176.0 328.7 90.0 18. BD ( 1) C 7 - O 8 87.6 22.0 -- -- -- 92.8 195.6 6.4 19. BD ( 1) O 8 - H 9 91.6 81.9 91.8 84.1 2.2 -- -- -- 20. BD ( 1) C 10 - H 11 87.0 11.5 87.1 13.2 1.7 -- -- -- 21. BD ( 1) C 10 - H 12 148.7 135.3 148.2 133.0 1.3 -- -- -- 22. BD ( 1) C 10 - H 13 39.3 137.7 39.7 135.8 1.3 -- -- -- 23. BD ( 1) C 15 - C 16 93.9 131.4 94.9 133.7 2.6 89.4 308.2 4.6 24. BD ( 1) C 15 - H 21 143.3 261.9 141.6 262.0 1.6 -- -- -- 25. BD ( 1) C 15 - H 22 34.2 251.0 35.6 250.3 1.5 -- -- -- 26. BD ( 1) C 16 - C 17 43.7 94.2 44.9 96.7 2.1 136.8 272.3 1.4 27. BD ( 2) C 16 - C 17 43.7 94.2 119.1 38.7 90.6 118.2 39.4 90.5 28. BD ( 1) C 16 - H 20 142.3 174.4 143.6 176.6 1.9 -- -- -- 29. BD ( 1) C 17 - H 18 37.7 354.4 34.5 358.9 4.1 -- -- -- 30. BD ( 1) C 17 - H 19 93.9 131.4 90.8 129.7 3.6 -- -- -- 43. LP ( 1) O 8 -- -- 85.9 325.4 -- -- -- -- 44. LP ( 2) O 8 -- -- 175.9 328.3 -- -- -- -- 184. BD*( 2) C 2 - C 3 92.4 202.0 4.2 149.4 89.9 4.1 147.1 89.9 189. BD*( 2) C 4 - C 5 91.6 81.9 4.0 153.1 90.3 4.3 145.8 90.3 194. BD*( 2) C 6 - C 7 85.9 321.9 175.9 327.5 90.0 176.0 328.7 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 65. RY*( 1) C 3 1.06 1.86 0.040 1. BD ( 1) C 1 - C 2 /105. RY*( 1) C 7 1.23 1.59 0.040 1. BD ( 1) C 1 - C 2 /183. BD*( 1) C 2 - C 3 1.47 1.14 0.037 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 2 - C 7 1.31 1.13 0.035 1. BD ( 1) C 1 - C 2 /186. BD*( 1) C 3 - C 4 2.36 1.14 0.046 1. BD ( 1) C 1 - C 2 /193. BD*( 1) C 6 - C 7 2.62 1.14 0.049 2. BD ( 1) C 1 - H 24 / 56. RY*( 2) C 2 0.67 1.49 0.028 2. BD ( 1) C 1 - H 24 /183. BD*( 1) C 2 - C 3 3.60 1.04 0.055 3. BD ( 1) C 1 - H 25 / 57. RY*( 3) C 2 0.76 1.39 0.029 3. BD ( 1) C 1 - H 25 /184. BD*( 2) C 2 - C 3 2.44 0.53 0.035 3. BD ( 1) C 1 - H 25 /185. BD*( 1) C 2 - C 7 1.63 1.04 0.037 4. BD ( 1) C 1 - H 26 / 57. RY*( 3) C 2 0.75 1.39 0.029 4. BD ( 1) C 1 - H 26 /184. BD*( 2) C 2 - C 3 2.45 0.53 0.035 4. BD ( 1) C 1 - H 26 /185. BD*( 1) C 2 - C 7 1.63 1.04 0.037 5. BD ( 1) C 2 - C 3 / 45. RY*( 1) C 1 0.72 1.46 0.029 5. BD ( 1) C 2 - C 3 / 75. RY*( 1) C 4 0.71 1.98 0.034 5. BD ( 1) C 2 - C 3 / 76. RY*( 2) C 4 1.89 1.66 0.050 5. BD ( 1) C 2 - C 3 /105. RY*( 1) C 7 0.95 1.68 0.036 5. BD ( 1) C 2 - C 3 /179. BD*( 1) C 1 - C 2 1.19 1.06 0.032 5. BD ( 1) C 2 - C 3 /180. BD*( 1) C 1 - H 24 0.55 1.15 0.023 5. BD ( 1) C 2 - C 3 /185. BD*( 1) C 2 - C 7 2.95 1.22 0.054 5. BD ( 1) C 2 - C 3 /186. BD*( 1) C 3 - C 4 2.56 1.22 0.050 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 3 - H 23 0.96 1.13 0.030 5. BD ( 1) C 2 - C 3 /190. BD*( 1) C 4 - C 15 3.10 1.07 0.051 5. BD ( 1) C 2 - C 3 /196. BD*( 1) C 7 - O 8 4.53 0.89 0.057 6. BD ( 2) C 2 - C 3 / 46. RY*( 2) C 1 0.54 1.49 0.028 6. BD ( 2) C 2 - C 3 /181. BD*( 1) C 1 - H 25 1.37 0.70 0.030 6. BD ( 2) C 2 - C 3 /182. BD*( 1) C 1 - H 26 1.37 0.70 0.030 6. BD ( 2) C 2 - C 3 /189. BD*( 2) C 4 - C 5 20.36 0.27 0.067 6. BD ( 2) C 2 - C 3 /194. BD*( 2) C 6 - C 7 18.13 0.27 0.063 7. BD ( 1) C 2 - C 7 / 45. RY*( 1) C 1 0.56 1.47 0.026 7. BD ( 1) C 2 - C 7 / 65. RY*( 1) C 3 0.51 1.96 0.028 7. BD ( 1) C 2 - C 7 / 66. RY*( 2) C 3 0.64 1.50 0.028 7. BD ( 1) C 2 - C 7 / 95. RY*( 1) C 6 1.47 1.94 0.048 7. BD ( 1) C 2 - C 7 / 96. RY*( 2) C 6 0.77 1.71 0.033 7. BD ( 1) C 2 - C 7 /179. BD*( 1) C 1 - C 2 1.29 1.08 0.033 7. BD ( 1) C 2 - C 7 /183. BD*( 1) C 2 - C 3 2.53 1.24 0.050 7. BD ( 1) C 2 - C 7 /187. BD*( 1) C 3 - H 23 1.77 1.15 0.040 7. BD ( 1) C 2 - C 7 /193. BD*( 1) C 6 - C 7 3.05 1.24 0.055 7. BD ( 1) C 2 - C 7 /195. BD*( 1) C 6 - C 10 2.81 1.07 0.049 7. BD ( 1) C 2 - C 7 /197. BD*( 1) O 8 - H 9 1.14 0.99 0.030 8. BD ( 1) C 3 - C 4 / 55. RY*( 1) C 2 0.83 1.96 0.036 8. BD ( 1) C 3 - C 4 / 56. RY*( 2) C 2 1.95 1.66 0.051 8. BD ( 1) C 3 - C 4 / 86. RY*( 2) C 5 0.96 1.61 0.035 8. BD ( 1) C 3 - C 4 /141. RY*( 2) C 15 0.75 1.48 0.030 8. BD ( 1) C 3 - C 4 /179. BD*( 1) C 1 - C 2 2.91 1.06 0.050 8. BD ( 1) C 3 - C 4 /183. BD*( 1) C 2 - C 3 2.38 1.22 0.048 8. BD ( 1) C 3 - C 4 /187. BD*( 1) C 3 - H 23 1.07 1.13 0.031 8. BD ( 1) C 3 - C 4 /188. BD*( 1) C 4 - C 5 3.02 1.22 0.054 8. BD ( 1) C 3 - C 4 /190. BD*( 1) C 4 - C 15 1.30 1.07 0.033 8. BD ( 1) C 3 - C 4 /192. BD*( 1) C 5 - H 14 2.05 1.14 0.043 8. BD ( 1) C 3 - C 4 /201. BD*( 1) C 15 - C 16 0.92 1.06 0.028 9. BD ( 1) C 3 - H 23 / 55. RY*( 1) C 2 1.40 1.81 0.045 9. BD ( 1) C 3 - H 23 / 75. RY*( 1) C 4 1.42 1.82 0.046 9. BD ( 1) C 3 - H 23 /183. BD*( 1) C 2 - C 3 0.92 1.07 0.028 9. BD ( 1) C 3 - H 23 /185. BD*( 1) C 2 - C 7 3.89 1.06 0.058 9. BD ( 1) C 3 - H 23 /186. BD*( 1) C 3 - C 4 0.87 1.07 0.027 9. BD ( 1) C 3 - H 23 /188. BD*( 1) C 4 - C 5 3.66 1.07 0.056 10. BD ( 1) C 4 - C 5 / 66. RY*( 2) C 3 0.67 1.48 0.028 10. BD ( 1) C 4 - C 5 / 96. RY*( 2) C 6 2.29 1.69 0.056 10. BD ( 1) C 4 - C 5 /141. RY*( 2) C 15 0.64 1.48 0.028 10. BD ( 1) C 4 - C 5 /186. BD*( 1) C 3 - C 4 3.05 1.22 0.055 10. BD ( 1) C 4 - C 5 /187. BD*( 1) C 3 - H 23 1.98 1.13 0.042 10. BD ( 1) C 4 - C 5 /190. BD*( 1) C 4 - C 15 1.24 1.06 0.032 10. BD ( 1) C 4 - C 5 /191. BD*( 1) C 5 - C 6 2.71 1.23 0.052 10. BD ( 1) C 4 - C 5 /192. BD*( 1) C 5 - H 14 1.39 1.14 0.036 10. BD ( 1) C 4 - C 5 /195. BD*( 1) C 6 - C 10 3.02 1.05 0.050 11. BD ( 2) C 4 - C 5 / 68. RY*( 4) C 3 0.79 0.98 0.027 11. BD ( 2) C 4 - C 5 /184. BD*( 2) C 2 - C 3 18.30 0.27 0.063 11. BD ( 2) C 4 - C 5 /194. BD*( 2) C 6 - C 7 20.63 0.27 0.067 11. BD ( 2) C 4 - C 5 /202. BD*( 1) C 15 - H 21 2.08 0.69 0.037 11. BD ( 2) C 4 - C 5 /203. BD*( 1) C 15 - H 22 2.17 0.69 0.038 11. BD ( 2) C 4 - C 5 /205. BD*( 2) C 16 - C 17 0.56 0.29 0.012 12. BD ( 1) C 4 - C 15 / 65. RY*( 1) C 3 1.17 1.87 0.042 12. BD ( 1) C 4 - C 15 / 85. RY*( 1) C 5 0.81 1.83 0.035 12. BD ( 1) C 4 - C 15 /152. RY*( 3) C 16 0.62 1.42 0.027 12. BD ( 1) C 4 - C 15 /183. BD*( 1) C 2 - C 3 2.11 1.15 0.044 12. BD ( 1) C 4 - C 15 /186. BD*( 1) C 3 - C 4 1.24 1.15 0.034 12. BD ( 1) C 4 - C 15 /188. BD*( 1) C 4 - C 5 1.44 1.15 0.036 12. BD ( 1) C 4 - C 15 /191. BD*( 1) C 5 - C 6 2.20 1.15 0.045 12. BD ( 1) C 4 - C 15 /201. BD*( 1) C 15 - C 16 0.64 0.99 0.022 12. BD ( 1) C 4 - C 15 /202. BD*( 1) C 15 - H 21 0.60 1.05 0.022 12. BD ( 1) C 4 - C 15 /203. BD*( 1) C 15 - H 22 0.56 1.05 0.022 12. BD ( 1) C 4 - C 15 /205. BD*( 2) C 16 - C 17 1.75 0.65 0.030 12. BD ( 1) C 4 - C 15 /206. BD*( 1) C 16 - H 20 1.21 1.07 0.032 13. BD ( 1) C 5 - C 6 / 75. RY*( 1) C 4 1.08 1.97 0.042 13. BD ( 1) C 5 - C 6 / 76. RY*( 2) C 4 1.33 1.66 0.042 13. BD ( 1) C 5 - C 6 /106. RY*( 2) C 7 1.53 1.76 0.047 13. BD ( 1) C 5 - C 6 /126. RY*( 1) C 10 0.69 1.46 0.029 13. BD ( 1) C 5 - C 6 /188. BD*( 1) C 4 - C 5 2.65 1.22 0.051 13. BD ( 1) C 5 - C 6 /190. BD*( 1) C 4 - C 15 3.06 1.07 0.051 13. BD ( 1) C 5 - C 6 /192. BD*( 1) C 5 - H 14 1.20 1.14 0.033 13. BD ( 1) C 5 - C 6 /193. BD*( 1) C 6 - C 7 3.14 1.22 0.055 13. BD ( 1) C 5 - C 6 /195. BD*( 1) C 6 - C 10 1.18 1.05 0.032 13. BD ( 1) C 5 - C 6 /196. BD*( 1) C 7 - O 8 3.69 0.89 0.051 13. BD ( 1) C 5 - C 6 /198. BD*( 1) C 10 - H 11 0.60 1.11 0.023 14. BD ( 1) C 5 - H 14 / 75. RY*( 1) C 4 1.44 1.82 0.046 14. BD ( 1) C 5 - H 14 / 95. RY*( 1) C 6 1.52 1.76 0.046 14. BD ( 1) C 5 - H 14 /186. BD*( 1) C 3 - C 4 3.50 1.07 0.055 14. BD ( 1) C 5 - H 14 /188. BD*( 1) C 4 - C 5 1.26 1.07 0.033 14. BD ( 1) C 5 - H 14 /191. BD*( 1) C 5 - C 6 1.08 1.07 0.030 14. BD ( 1) C 5 - H 14 /193. BD*( 1) C 6 - C 7 3.85 1.06 0.057 15. BD ( 1) C 6 - C 7 / 55. RY*( 1) C 2 1.02 1.97 0.040 15. BD ( 1) C 6 - C 7 / 56. RY*( 2) C 2 1.40 1.68 0.043 15. BD ( 1) C 6 - C 7 / 85. RY*( 1) C 5 0.84 1.92 0.036 15. BD ( 1) C 6 - C 7 /126. RY*( 1) C 10 0.52 1.48 0.025 15. BD ( 1) C 6 - C 7 /179. BD*( 1) C 1 - C 2 2.86 1.08 0.050 15. BD ( 1) C 6 - C 7 /185. BD*( 1) C 2 - C 7 3.09 1.23 0.055 15. BD ( 1) C 6 - C 7 /191. BD*( 1) C 5 - C 6 2.80 1.24 0.053 15. BD ( 1) C 6 - C 7 /192. BD*( 1) C 5 - H 14 1.82 1.16 0.041 15. BD ( 1) C 6 - C 7 /195. BD*( 1) C 6 - C 10 1.21 1.07 0.032 16. BD ( 2) C 6 - C 7 / 87. RY*( 3) C 5 0.94 1.72 0.039 16. BD ( 2) C 6 - C 7 /116. RY*( 2) O 8 0.63 1.31 0.028 16. BD ( 2) C 6 - C 7 /184. BD*( 2) C 2 - C 3 21.06 0.28 0.069 16. BD ( 2) C 6 - C 7 /189. BD*( 2) C 4 - C 5 18.03 0.28 0.064 16. BD ( 2) C 6 - C 7 /199. BD*( 1) C 10 - H 12 2.05 0.69 0.037 16. BD ( 2) C 6 - C 7 /200. BD*( 1) C 10 - H 13 2.05 0.69 0.037 17. BD ( 1) C 6 - C 10 / 85. RY*( 1) C 5 1.21 1.84 0.042 17. BD ( 1) C 6 - C 10 /105. RY*( 1) C 7 0.85 1.60 0.033 17. BD ( 1) C 6 - C 10 /106. RY*( 2) C 7 0.54 1.69 0.027 17. BD ( 1) C 6 - C 10 /185. BD*( 1) C 2 - C 7 2.51 1.14 0.048 17. BD ( 1) C 6 - C 10 /188. BD*( 1) C 4 - C 5 2.34 1.15 0.046 17. BD ( 1) C 6 - C 10 /191. BD*( 1) C 5 - C 6 1.57 1.16 0.038 17. BD ( 1) C 6 - C 10 /193. BD*( 1) C 6 - C 7 1.26 1.15 0.034 17. BD ( 1) C 6 - C 10 /199. BD*( 1) C 10 - H 12 0.53 1.05 0.021 17. BD ( 1) C 6 - C 10 /200. BD*( 1) C 10 - H 13 0.53 1.05 0.021 18. BD ( 1) C 7 - O 8 /183. BD*( 1) C 2 - C 3 1.39 1.32 0.038 18. BD ( 1) C 7 - O 8 /191. BD*( 1) C 5 - C 6 1.78 1.32 0.044 19. BD ( 1) O 8 - H 9 /105. RY*( 1) C 7 0.85 1.69 0.034 19. BD ( 1) O 8 - H 9 /106. RY*( 2) C 7 1.25 1.77 0.042 19. BD ( 1) O 8 - H 9 /185. BD*( 1) C 2 - C 7 2.76 1.23 0.052 19. BD ( 1) O 8 - H 9 /198. BD*( 1) C 10 - H 11 2.17 1.13 0.044 20. BD ( 1) C 10 - H 11 / 96. RY*( 2) C 6 0.82 1.54 0.032 20. BD ( 1) C 10 - H 11 /191. BD*( 1) C 5 - C 6 3.42 1.08 0.054 20. BD ( 1) C 10 - H 11 /197. BD*( 1) O 8 - H 9 2.53 0.82 0.041 21. BD ( 1) C 10 - H 12 / 97. RY*( 3) C 6 0.77 1.39 0.029 21. BD ( 1) C 10 - H 12 /193. BD*( 1) C 6 - C 7 1.59 1.06 0.037 21. BD ( 1) C 10 - H 12 /194. BD*( 2) C 6 - C 7 2.62 0.54 0.037 22. BD ( 1) C 10 - H 13 / 97. RY*( 3) C 6 0.81 1.39 0.030 22. BD ( 1) C 10 - H 13 /193. BD*( 1) C 6 - C 7 1.58 1.06 0.037 22. BD ( 1) C 10 - H 13 /194. BD*( 2) C 6 - C 7 2.63 0.54 0.037 23. BD ( 1) C 15 - C 16 / 76. RY*( 2) C 4 1.00 1.59 0.036 23. BD ( 1) C 15 - C 16 /160. RY*( 1) C 17 1.69 1.78 0.049 23. BD ( 1) C 15 - C 16 /161. RY*( 2) C 17 0.50 1.25 0.022 23. BD ( 1) C 15 - C 16 /186. BD*( 1) C 3 - C 4 2.77 1.15 0.050 23. BD ( 1) C 15 - C 16 /190. BD*( 1) C 4 - C 15 0.79 0.99 0.025 23. BD ( 1) C 15 - C 16 /202. BD*( 1) C 15 - H 21 0.52 1.05 0.021 23. BD ( 1) C 15 - C 16 /204. BD*( 1) C 16 - C 17 1.82 1.29 0.043 23. BD ( 1) C 15 - C 16 /208. BD*( 1) C 17 - H 19 3.34 1.06 0.053 24. BD ( 1) C 15 - H 21 / 77. RY*( 3) C 4 0.82 1.37 0.030 24. BD ( 1) C 15 - H 21 /188. BD*( 1) C 4 - C 5 1.65 1.06 0.037 24. BD ( 1) C 15 - H 21 /189. BD*( 2) C 4 - C 5 2.67 0.54 0.037 24. BD ( 1) C 15 - H 21 /190. BD*( 1) C 4 - C 15 0.56 0.90 0.020 24. BD ( 1) C 15 - H 21 /204. BD*( 1) C 16 - C 17 2.62 1.20 0.050 25. BD ( 1) C 15 - H 22 / 77. RY*( 3) C 4 0.73 1.37 0.028 25. BD ( 1) C 15 - H 22 /152. RY*( 3) C 16 0.62 1.32 0.026 25. BD ( 1) C 15 - H 22 /188. BD*( 1) C 4 - C 5 1.59 1.06 0.037 25. BD ( 1) C 15 - H 22 /189. BD*( 2) C 4 - C 5 2.79 0.54 0.038 25. BD ( 1) C 15 - H 22 /205. BD*( 2) C 16 - C 17 2.42 0.56 0.033 25. BD ( 1) C 15 - H 22 /206. BD*( 1) C 16 - H 20 1.33 0.98 0.032 26. BD ( 1) C 16 - C 17 /140. RY*( 1) C 15 1.83 1.73 0.050 26. BD ( 1) C 16 - C 17 /151. RY*( 2) C 16 0.52 1.50 0.025 26. BD ( 1) C 16 - C 17 /201. BD*( 1) C 15 - C 16 1.45 1.15 0.037 26. BD ( 1) C 16 - C 17 /202. BD*( 1) C 15 - H 21 0.67 1.21 0.026 26. BD ( 1) C 16 - C 17 /206. BD*( 1) C 16 - H 20 1.58 1.23 0.039 26. BD ( 1) C 16 - C 17 /207. BD*( 1) C 17 - H 18 0.98 1.22 0.031 26. BD ( 1) C 16 - C 17 /208. BD*( 1) C 17 - H 19 1.27 1.22 0.035 27. BD ( 2) C 16 - C 17 /190. BD*( 1) C 4 - C 15 2.19 0.67 0.034 27. BD ( 2) C 16 - C 17 /191. BD*( 1) C 5 - C 6 0.61 0.83 0.020 27. BD ( 2) C 16 - C 17 /192. BD*( 1) C 5 - H 14 3.01 0.75 0.042 27. BD ( 2) C 16 - C 17 /203. BD*( 1) C 15 - H 22 1.59 0.73 0.030 28. BD ( 1) C 16 - H 20 /140. RY*( 1) C 15 0.72 1.50 0.029 28. BD ( 1) C 16 - H 20 /160. RY*( 1) C 17 0.92 1.70 0.036 28. BD ( 1) C 16 - H 20 /190. BD*( 1) C 4 - C 15 0.65 0.92 0.022 28. BD ( 1) C 16 - H 20 /203. BD*( 1) C 15 - H 22 0.56 0.98 0.021 28. BD ( 1) C 16 - H 20 /204. BD*( 1) C 16 - C 17 1.67 1.22 0.040 28. BD ( 1) C 16 - H 20 /207. BD*( 1) C 17 - H 18 4.66 0.99 0.061 29. BD ( 1) C 17 - H 18 /150. RY*( 1) C 16 1.47 1.64 0.044 29. BD ( 1) C 17 - H 18 /151. RY*( 2) C 16 0.91 1.27 0.030 29. BD ( 1) C 17 - H 18 /204. BD*( 1) C 16 - C 17 1.48 1.22 0.038 29. BD ( 1) C 17 - H 18 /206. BD*( 1) C 16 - H 20 5.20 1.00 0.064 30. BD ( 1) C 17 - H 19 /150. RY*( 1) C 16 1.08 1.64 0.038 30. BD ( 1) C 17 - H 19 /151. RY*( 2) C 16 1.23 1.27 0.035 30. BD ( 1) C 17 - H 19 /201. BD*( 1) C 15 - C 16 5.89 0.91 0.065 30. BD ( 1) C 17 - H 19 /204. BD*( 1) C 16 - C 17 1.60 1.22 0.040 31. CR ( 1) C 1 / 55. RY*( 1) C 2 0.98 11.34 0.094 31. CR ( 1) C 1 /176. RY*( 1) H 24 0.53 10.73 0.067 31. CR ( 1) C 1 /183. BD*( 1) C 2 - C 3 0.56 10.60 0.069 32. CR ( 1) C 2 / 47. RY*( 3) C 1 1.00 10.74 0.092 32. CR ( 1) C 2 / 66. RY*( 2) C 3 1.21 10.88 0.103 32. CR ( 1) C 2 /106. RY*( 2) C 7 2.01 11.15 0.134 32. CR ( 1) C 2 /186. BD*( 1) C 3 - C 4 0.66 10.62 0.075 32. CR ( 1) C 2 /187. BD*( 1) C 3 - H 23 0.60 10.53 0.071 32. CR ( 1) C 2 /193. BD*( 1) C 6 - C 7 0.83 10.61 0.084 32. CR ( 1) C 2 /196. BD*( 1) C 7 - O 8 1.10 10.28 0.096 33. CR ( 1) C 3 / 55. RY*( 1) C 2 0.69 11.33 0.079 33. CR ( 1) C 3 / 56. RY*( 2) C 2 1.49 11.04 0.115 33. CR ( 1) C 3 / 75. RY*( 1) C 4 0.76 11.35 0.083 33. CR ( 1) C 3 / 76. RY*( 2) C 4 1.37 11.04 0.110 33. CR ( 1) C 3 /179. BD*( 1) C 1 - C 2 0.72 10.44 0.078 33. CR ( 1) C 3 /185. BD*( 1) C 2 - C 7 0.91 10.59 0.088 33. CR ( 1) C 3 /188. BD*( 1) C 4 - C 5 0.84 10.60 0.085 33. CR ( 1) C 3 /190. BD*( 1) C 4 - C 15 0.81 10.44 0.083 34. CR ( 1) C 4 / 66. RY*( 2) C 3 1.17 10.87 0.101 34. CR ( 1) C 4 / 85. RY*( 1) C 5 0.63 11.29 0.075 34. CR ( 1) C 4 / 86. RY*( 2) C 5 0.85 10.99 0.087 34. CR ( 1) C 4 /142. RY*( 3) C 15 0.55 11.29 0.070 34. CR ( 1) C 4 /183. BD*( 1) C 2 - C 3 0.61 10.61 0.072 34. CR ( 1) C 4 /187. BD*( 1) C 3 - H 23 0.63 10.52 0.073 34. CR ( 1) C 4 /191. BD*( 1) C 5 - C 6 0.67 10.62 0.076 34. CR ( 1) C 4 /192. BD*( 1) C 5 - H 14 0.68 10.53 0.076 35. CR ( 1) C 5 / 76. RY*( 2) C 4 2.03 11.03 0.134 35. CR ( 1) C 5 / 95. RY*( 1) C 6 1.13 11.29 0.101 35. CR ( 1) C 5 / 96. RY*( 2) C 6 0.99 11.06 0.094 35. CR ( 1) C 5 /139. RY*( 1) H 14 0.64 10.75 0.074 35. CR ( 1) C 5 /186. BD*( 1) C 3 - C 4 0.85 10.59 0.085 35. CR ( 1) C 5 /190. BD*( 1) C 4 - C 15 0.77 10.43 0.081 35. CR ( 1) C 5 /193. BD*( 1) C 6 - C 7 0.88 10.58 0.087 35. CR ( 1) C 5 /195. BD*( 1) C 6 - C 10 0.76 10.42 0.080 36. CR ( 1) C 6 / 86. RY*( 2) C 5 1.48 11.00 0.114 36. CR ( 1) C 6 /105. RY*( 1) C 7 1.50 11.07 0.115 36. CR ( 1) C 6 /106. RY*( 2) C 7 0.78 11.15 0.083 36. CR ( 1) C 6 /128. RY*( 3) C 10 1.01 10.66 0.093 36. CR ( 1) C 6 /185. BD*( 1) C 2 - C 7 0.86 10.61 0.086 36. CR ( 1) C 6 /188. BD*( 1) C 4 - C 5 0.69 10.62 0.077 36. CR ( 1) C 6 /192. BD*( 1) C 5 - H 14 0.61 10.53 0.072 36. CR ( 1) C 6 /196. BD*( 1) C 7 - O 8 0.64 10.28 0.073 37. CR ( 1) C 7 / 56. RY*( 2) C 2 1.77 11.12 0.125 37. CR ( 1) C 7 / 96. RY*( 2) C 6 2.06 11.14 0.135 37. CR ( 1) C 7 /179. BD*( 1) C 1 - C 2 0.78 10.52 0.081 37. CR ( 1) C 7 /183. BD*( 1) C 2 - C 3 0.70 10.68 0.077 37. CR ( 1) C 7 /185. BD*( 1) C 2 - C 7 0.86 10.67 0.086 37. CR ( 1) C 7 /191. BD*( 1) C 5 - C 6 0.73 10.68 0.079 37. CR ( 1) C 7 /193. BD*( 1) C 6 - C 7 1.01 10.67 0.093 37. CR ( 1) C 7 /195. BD*( 1) C 6 - C 10 0.78 10.51 0.081 37. CR ( 1) C 7 /196. BD*( 1) C 7 - O 8 2.98 10.35 0.158 38. CR ( 1) O 8 /105. RY*( 1) C 7 1.39 20.01 0.149 39. CR ( 1) C 10 / 95. RY*( 1) C 6 0.96 11.32 0.093 39. CR ( 1) C 10 /191. BD*( 1) C 5 - C 6 0.54 10.62 0.068 39. CR ( 1) C 10 /193. BD*( 1) C 6 - C 7 0.51 10.61 0.066 40. CR ( 1) C 15 / 75. RY*( 1) C 4 1.01 11.37 0.096 40. CR ( 1) C 15 /188. BD*( 1) C 4 - C 5 0.56 10.62 0.069 41. CR ( 1) C 16 /141. RY*( 2) C 15 0.80 10.86 0.083 41. CR ( 1) C 16 /161. RY*( 2) C 17 3.03 10.70 0.161 41. CR ( 1) C 16 /204. BD*( 1) C 16 - C 17 1.52 10.75 0.114 41. CR ( 1) C 16 /207. BD*( 1) C 17 - H 18 0.77 10.51 0.080 41. CR ( 1) C 16 /208. BD*( 1) C 17 - H 19 0.74 10.51 0.079 42. CR ( 1) C 17 /151. RY*( 2) C 16 3.82 10.78 0.181 42. CR ( 1) C 17 /201. BD*( 1) C 15 - C 16 0.93 10.43 0.088 42. CR ( 1) C 17 /204. BD*( 1) C 16 - C 17 1.48 10.74 0.113 42. CR ( 1) C 17 /206. BD*( 1) C 16 - H 20 0.91 10.51 0.087 43. LP ( 1) O 8 /105. RY*( 1) C 7 1.97 1.60 0.050 43. LP ( 1) O 8 /180. BD*( 1) C 1 - H 24 0.86 1.07 0.027 43. LP ( 1) O 8 /193. BD*( 1) C 6 - C 7 4.43 1.14 0.064 44. LP ( 2) O 8 /107. RY*( 3) C 7 1.03 1.96 0.041 44. LP ( 2) O 8 /112. RY*( 8) C 7 0.57 1.19 0.024 44. LP ( 2) O 8 /194. BD*( 2) C 6 - C 7 16.45 0.33 0.071 184. BD*( 2) C 2 - C 3 / 61. RY*( 7) C 2 0.55 1.66 0.064 184. BD*( 2) C 2 - C 3 / 68. RY*( 4) C 3 2.49 0.71 0.089 184. BD*( 2) C 2 - C 3 /181. BD*( 1) C 1 - H 25 1.08 0.42 0.045 184. BD*( 2) C 2 - C 3 /182. BD*( 1) C 1 - H 26 1.08 0.42 0.045 189. BD*( 2) C 4 - C 5 / 88. RY*( 4) C 5 1.33 1.20 0.085 189. BD*( 2) C 4 - C 5 /202. BD*( 1) C 15 - H 21 0.86 0.42 0.040 189. BD*( 2) C 4 - C 5 /203. BD*( 1) C 15 - H 22 0.85 0.42 0.039 189. BD*( 2) C 4 - C 5 /205. BD*( 2) C 16 - C 17 2.22 0.01 0.012 194. BD*( 2) C 6 - C 7 /101. RY*( 7) C 6 0.50 1.72 0.060 194. BD*( 2) C 6 - C 7 /107. RY*( 3) C 7 0.72 1.63 0.070 194. BD*( 2) C 6 - C 7 /199. BD*( 1) C 10 - H 12 0.88 0.42 0.038 194. BD*( 2) C 6 - C 7 /200. BD*( 1) C 10 - H 13 0.88 0.42 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H14O) 1. BD ( 1) C 1 - C 2 1.98275 -0.58071 193(v),186(v),183(g),185(g) 105(v),65(v) 2. BD ( 1) C 1 - H 24 1.99102 -0.48341 183(v),56(v) 3. BD ( 1) C 1 - H 25 1.98310 -0.48759 184(v),185(v),57(v) 4. BD ( 1) C 1 - H 26 1.98306 -0.48757 184(v),185(v),57(v) 5. BD ( 1) C 2 - C 3 1.97190 -0.66130 196(v),190(v),185(g),186(g) 76(v),179(g),187(g),105(v) 45(v),75(v),180(v) 6. BD ( 2) C 2 - C 3 1.68267 -0.22759 189(v),194(v),182(v),181(v) 46(v) 7. BD ( 1) C 2 - C 7 1.97595 -0.67968 193(g),195(v),183(g),187(v) 95(v),179(g),197(v),96(v) 66(v),45(v),65(v) 8. BD ( 1) C 3 - C 4 1.97698 -0.65995 188(g),179(v),183(g),192(v) 56(v),190(g),187(g),86(v) 201(v),55(v),141(v) 9. BD ( 1) C 3 - H 23 1.98186 -0.51004 185(v),188(v),75(v),55(v) 183(g),186(g) 10. BD ( 1) C 4 - C 5 1.97641 -0.65726 186(g),195(v),191(g),96(v) 187(v),192(g),190(g),66(v) 141(v) 11. BD ( 2) C 4 - C 5 1.67059 -0.22440 194(v),184(v),203(v),202(v) 68(v),205(r) 12. BD ( 1) C 4 - C 15 1.97317 -0.58674 191(v),183(v),205(v),188(g) 186(g),206(v),65(v),85(v) 201(g),152(v),202(g),203(g) 13. BD ( 1) C 5 - C 6 1.97177 -0.65966 196(v),193(g),190(v),188(g) 106(v),76(v),192(g),195(g) 75(v),126(v),198(v) 14. BD ( 1) C 5 - H 14 1.97826 -0.50407 193(v),186(v),95(v),75(v) 188(g),191(g) 15. BD ( 1) C 6 - C 7 1.97927 -0.67683 185(g),179(v),191(g),192(v) 56(v),195(g),55(v),85(v) 126(v) 16. BD ( 2) C 6 - C 7 1.65608 -0.23372 184(v),189(v),200(v),199(v) 87(v),116(v) 17. BD ( 1) C 6 - C 10 1.98371 -0.59061 185(v),188(v),191(g),193(g) 85(v),105(v),106(v),199(g) 200(g) 18. BD ( 1) C 7 - O 8 1.99355 -0.75666 191(v),183(v) 19. BD ( 1) O 8 - H 9 1.98678 -0.67164 185(v),198(r),106(v),105(v) 20. BD ( 1) C 10 - H 11 1.98568 -0.51340 191(v),197(r),96(v) 21. BD ( 1) C 10 - H 12 1.98341 -0.50214 194(v),193(v),97(v) 22. BD ( 1) C 10 - H 13 1.98341 -0.50238 194(v),193(v),97(v) 23. BD ( 1) C 15 - C 16 1.98105 -0.58492 208(v),186(v),204(g),160(v) 76(v),190(g),202(g) 24. BD ( 1) C 15 - H 21 1.97843 -0.49379 189(v),204(v),188(v),77(v) 190(g) 25. BD ( 1) C 15 - H 22 1.97193 -0.49419 189(v),205(v),188(v),206(v) 77(v),152(v) 26. BD ( 1) C 16 - C 17 1.98986 -0.74829 140(v),206(g),201(g),208(g) 207(g),202(v),151(g) 27. BD ( 2) C 16 - C 17 1.97727 -0.26552 192(r),190(v),203(v),191(r) 28. BD ( 1) C 16 - H 20 1.98179 -0.51294 207(v),204(g),160(v),140(v) 190(v),203(v) 29. BD ( 1) C 17 - H 18 1.98359 -0.51269 206(v),204(g),150(v),151(v) 30. BD ( 1) C 17 - H 19 1.98433 -0.51237 201(v),204(g),151(v),150(v) 31. CR ( 1) C 1 1.99941 -10.04015 55(v),183(v),176(v),185(v) 32. CR ( 1) C 2 1.99897 -10.05410 106(v),66(v),196(v),47(v) 193(v),186(v),187(v) 33. CR ( 1) C 3 1.99899 -10.03757 56(v),76(v),185(v),188(v) 190(v),75(v),179(v),55(v) 34. CR ( 1) C 4 1.99907 -10.04763 66(v),86(v),192(v),191(v) 187(v),85(v),183(v),142(v) 35. CR ( 1) C 5 1.99901 -10.02720 76(v),95(v),96(v),193(v) 186(v),190(v),195(v),139(v) 36. CR ( 1) C 6 1.99896 -10.05123 105(v),86(v),128(v),185(v) 106(v),188(v),196(v),192(v) 37. CR ( 1) C 7 1.99840 -10.11598 196(g),96(v),56(v),193(g) 185(g),195(v),179(v),191(v) 183(v) 38. CR ( 1) O 8 1.99983 -18.99606 105(v) 39. CR ( 1) C 10 1.99939 -10.05702 95(v),191(v),193(v) 40. CR ( 1) C 15 1.99926 -10.05354 75(v),188(v) 41. CR ( 1) C 16 1.99902 -10.03888 161(v),204(g),141(v),207(v) 208(v) 42. CR ( 1) C 17 1.99899 -10.02704 151(v),204(g),201(v),206(v) 43. LP ( 1) O 8 1.97916 -0.58327 193(v),105(v),180(r) 44. LP ( 2) O 8 1.91458 -0.28526 194(v),107(v),112(v) 45. RY*( 1) C 1 0.00233 0.79443 46. RY*( 2) C 1 0.00075 1.26115 47. RY*( 3) C 1 0.00054 0.68442 48. RY*( 4) C 1 0.00006 1.38148 49. RY*( 5) C 1 0.00003 1.97081 50. RY*( 6) C 1 0.00001 2.21800 51. RY*( 7) C 1 0.00001 4.24165 52. RY*( 8) C 1 0.00001 1.98377 53. RY*( 9) C 1 0.00002 1.21555 54. RY*( 10) C 1 0.00000 2.14496 55. RY*( 1) C 2 0.00449 1.29577 56. RY*( 2) C 2 0.00375 1.00437 57. RY*( 3) C 2 0.00163 0.90523 58. RY*( 4) C 2 0.00068 1.93582 59. RY*( 5) C 2 0.00037 1.11128 60. RY*( 6) C 2 0.00024 2.31805 61. RY*( 7) C 2 0.00014 1.70073 62. RY*( 8) C 2 0.00007 2.65122 63. RY*( 9) C 2 0.00004 3.42082 64. RY*( 10) C 2 0.00001 2.81084 65. RY*( 1) C 3 0.00436 1.28122 66. RY*( 2) C 3 0.00237 0.82137 67. RY*( 3) C 3 0.00060 1.91461 68. RY*( 4) C 3 0.00044 0.75661 69. RY*( 5) C 3 0.00028 1.12511 70. RY*( 6) C 3 0.00007 2.38661 71. RY*( 7) C 3 0.00004 3.53538 72. RY*( 8) C 3 0.00003 2.31055 73. RY*( 9) C 3 0.00001 1.77162 74. RY*( 10) C 3 0.00001 2.86086 75. RY*( 1) C 4 0.00481 1.31378 76. RY*( 2) C 4 0.00399 1.00151 77. RY*( 3) C 4 0.00179 0.87500 78. RY*( 4) C 4 0.00071 1.89636 79. RY*( 5) C 4 0.00055 1.15132 80. RY*( 6) C 4 0.00021 2.30509 81. RY*( 7) C 4 0.00014 1.81012 82. RY*( 8) C 4 0.00006 2.29070 83. RY*( 9) C 4 0.00005 3.70726 84. RY*( 10) C 4 0.00001 2.88696 85. RY*( 1) C 5 0.00396 1.24720 86. RY*( 2) C 5 0.00249 0.94643 87. RY*( 3) C 5 0.00062 1.48352 88. RY*( 4) C 5 0.00055 1.24992 89. RY*( 5) C 5 0.00035 1.06483 90. RY*( 6) C 5 0.00010 2.37985 91. RY*( 7) C 5 0.00004 3.66211 92. RY*( 8) C 5 0.00005 2.17519 93. RY*( 9) C 5 0.00003 2.03991 94. RY*( 10) C 5 0.00001 2.76738 95. RY*( 1) C 6 0.00442 1.25914 96. RY*( 2) C 6 0.00380 1.02806 97. RY*( 3) C 6 0.00173 0.88913 98. RY*( 4) C 6 0.00067 1.91983 99. RY*( 5) C 6 0.00047 1.22641 100. RY*( 6) C 6 0.00020 2.22211 101. RY*( 7) C 6 0.00013 1.75690 102. RY*( 8) C 6 0.00010 2.43488 103. RY*( 9) C 6 0.00005 3.75505 104. RY*( 10) C 6 0.00001 2.68275 105. RY*( 1) C 7 0.00590 1.01390 106. RY*( 2) C 7 0.00382 1.09942 107. RY*( 3) C 7 0.00165 1.67396 108. RY*( 4) C 7 0.00082 1.89501 109. RY*( 5) C 7 0.00065 1.92437 110. RY*( 6) C 7 0.00025 2.08188 111. RY*( 7) C 7 0.00018 1.84257 112. RY*( 8) C 7 0.00017 0.90623 113. RY*( 9) C 7 0.00006 3.76953 114. RY*( 10) C 7 0.00001 2.68466 115. RY*( 1) O 8 0.00097 1.31133 116. RY*( 2) O 8 0.00077 1.08101 117. RY*( 3) O 8 0.00017 1.89756 118. RY*( 4) O 8 0.00006 1.47074 119. RY*( 5) O 8 0.00004 2.13928 120. RY*( 6) O 8 0.00001 3.53395 121. RY*( 7) O 8 0.00000 1.84236 122. RY*( 8) O 8 0.00001 1.77042 123. RY*( 9) O 8 0.00001 2.28790 124. RY*( 10) O 8 0.00001 2.13401 125. RY*( 1) H 9 0.00058 0.69007 126. RY*( 1) C 10 0.00218 0.80162 127. RY*( 2) C 10 0.00079 1.22450 128. RY*( 3) C 10 0.00044 0.60847 129. RY*( 4) C 10 0.00011 1.38365 130. RY*( 5) C 10 0.00007 1.41236 131. RY*( 6) C 10 0.00001 1.85936 132. RY*( 7) C 10 0.00001 1.96902 133. RY*( 8) C 10 0.00001 4.23794 134. RY*( 9) C 10 0.00001 2.15312 135. RY*( 10) C 10 0.00001 2.12075 136. RY*( 1) H 11 0.00153 0.73374 137. RY*( 1) H 12 0.00085 0.64599 138. RY*( 1) H 13 0.00085 0.64588 139. RY*( 1) H 14 0.00129 0.71895 140. RY*( 1) C 15 0.00369 0.98602 141. RY*( 2) C 15 0.00264 0.82269 142. RY*( 3) C 15 0.00060 1.24603 143. RY*( 4) C 15 0.00041 1.87223 144. RY*( 5) C 15 0.00020 1.51627 145. RY*( 6) C 15 0.00009 1.70889 146. RY*( 7) C 15 0.00001 4.29948 147. RY*( 8) C 15 0.00001 2.00412 148. RY*( 9) C 15 0.00001 1.94490 149. RY*( 10) C 15 0.00001 2.13171 150. RY*( 1) C 16 0.00371 1.12972 151. RY*( 2) C 16 0.00314 0.75402 152. RY*( 3) C 16 0.00205 0.83045 153. RY*( 4) C 16 0.00042 1.22627 154. RY*( 5) C 16 0.00014 2.38552 155. RY*( 6) C 16 0.00005 1.90116 156. RY*( 7) C 16 0.00003 2.75853 157. RY*( 8) C 16 0.00001 2.91235 158. RY*( 9) C 16 0.00001 1.97827 159. RY*( 10) C 16 0.00000 2.51898 160. RY*( 1) C 17 0.00377 1.19125 161. RY*( 2) C 17 0.00151 0.66145 162. RY*( 3) C 17 0.00039 0.97126 163. RY*( 4) C 17 0.00007 1.09457 164. RY*( 5) C 17 0.00005 2.04318 165. RY*( 6) C 17 0.00000 3.92587 166. RY*( 7) C 17 0.00001 1.87297 167. RY*( 8) C 17 0.00001 2.25962 168. RY*( 9) C 17 0.00001 1.86531 169. RY*( 10) C 17 0.00001 2.02900 170. RY*( 1) H 18 0.00099 0.66655 171. RY*( 1) H 19 0.00079 0.60674 172. RY*( 1) H 20 0.00091 0.58272 173. RY*( 1) H 21 0.00118 0.64974 174. RY*( 1) H 22 0.00137 0.65250 175. RY*( 1) H 23 0.00102 0.57691 176. RY*( 1) H 24 0.00106 0.69469 177. RY*( 1) H 25 0.00083 0.65928 178. RY*( 1) H 26 0.00083 0.65933 179. BD*( 1) C 1 - C 2 0.01384 0.40122 180. BD*( 1) C 1 - H 24 0.00570 0.48655 181. BD*( 1) C 1 - H 25 0.00647 0.46834 182. BD*( 1) C 1 - H 26 0.00648 0.46841 183. BD*( 1) C 2 - C 3 0.01713 0.56044 184. BD*( 2) C 2 - C 3 0.35556 0.04444 189(v),194(v),68(g),181(v) 182(v),61(g) 185. BD*( 1) C 2 - C 7 0.02416 0.55410 186. BD*( 1) C 3 - C 4 0.01860 0.56331 187. BD*( 1) C 3 - H 23 0.01136 0.47139 188. BD*( 1) C 4 - C 5 0.01968 0.56383 189. BD*( 2) C 4 - C 5 0.35563 0.04640 184(v),194(v),205(r),88(g) 202(v),203(v) 190. BD*( 1) C 4 - C 15 0.02309 0.40567 191. BD*( 1) C 5 - C 6 0.02009 0.56794 192. BD*( 1) C 5 - H 14 0.02038 0.48320 193. BD*( 1) C 6 - C 7 0.02873 0.55686 194. BD*( 2) C 6 - C 7 0.38660 0.04162 184(v),189(v),200(v),199(v) 107(g),101(g) 195. BD*( 1) C 6 - C 10 0.01444 0.39155 196. BD*( 1) C 7 - O 8 0.02809 0.23019 197. BD*( 1) O 8 - H 9 0.01263 0.30833 198. BD*( 1) C 10 - H 11 0.01101 0.45496 199. BD*( 1) C 10 - H 12 0.00708 0.45739 200. BD*( 1) C 10 - H 13 0.00705 0.45692 201. BD*( 1) C 15 - C 16 0.01596 0.39961 202. BD*( 1) C 15 - H 21 0.01020 0.46620 203. BD*( 1) C 15 - H 22 0.01371 0.46471 204. BD*( 1) C 16 - C 17 0.00944 0.71006 205. BD*( 2) C 16 - C 17 0.02518 0.06118 206. BD*( 1) C 16 - H 20 0.01613 0.48274 207. BD*( 1) C 17 - H 18 0.01178 0.47251 208. BD*( 1) C 17 - H 19 0.00939 0.47544 ------------------------------- Total Lewis 86.38267 ( 98.1621%) Valence non-Lewis 1.50558 ( 1.7109%) Rydberg non-Lewis 0.11174 ( 0.1270%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C11H14O1\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C11H14O\\0,1\C\C,1,1.54\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,180. ,0\C,4,1.4245,3,120.,2,0.,0\C,5,1.4245,4,120.,3,0.00000085,0\C,2,1.424 5,3,120.,4,0.00000085,0\O,7,1.5,2,120.,3,180.,0\H,8,1.05,7,120.,2,180. ,0\C,6,1.54,5,120.,4,180.,0\H,10,1.09,6,109.47122063,5,180.,0\H,10,1.0 9,6,109.47122063,5,-60.,0\H,10,1.09,6,109.47122063,5,60.,0\H,5,1.09,4, 120.,3,180.,0\C,4,1.54,3,120.,2,180.,0\C,15,1.54,4,109.47122063,3,-179 .9999988,0\C,16,1.309,15,120.,4,-60.,0\H,17,1.09,16,120.,15,0.,0\H,17, 1.09,16,120.,15,180.,0\H,16,1.09,15,120.,4,120.,0\H,15,1.09,4,109.4712 2063,3,-59.99999879,0\H,15,1.09,4,109.47122063,3,60.00000121,0\H,3,1.0 9,2,120.,7,180.,0\H,1,1.09,2,109.47122063,3,-180.,0\H,1,1.09,2,109.471 22063,3,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=ES64L-G16RevB. 01\State=1-A\HF=-502.7586142\RMSD=5.142e-09\Dipole=-0.1017096,-0.02996 71,0.5430134\Quadrupole=4.4786116,-3.0852147,-1.3933969,-0.8430999,-2. 8359668,-0.5475099\PG=C01 [X(C11H14O1)]\\@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 3 minutes 56.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 57.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 22:02:44 2019.