Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610656/Gau-19112.inp" -scrdir="/scratch/webmo-5066/610656/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19113. 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; ------ C12H14 ------ 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 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 H 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 H 13 B16 1 A15 2 D14 0 C 1 B17 2 A16 3 D15 0 C 18 B18 1 A17 2 D16 0 C 19 B19 18 A18 1 D17 0 H 20 B20 19 A19 18 D18 0 H 20 B21 19 A20 18 D19 0 H 19 B22 18 A21 1 D20 0 H 18 B23 1 A22 2 D21 0 H 18 B24 1 A23 2 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.52681 B2 1.40039 B3 1.39606 B4 1.39503 B5 1.39637 B6 1.39483 B7 1.0874 B8 1.08707 B9 1.08671 B10 1.08705 B11 1.08791 B12 1.51271 B13 1.33256 B14 1.08833 B15 1.0867 B16 1.09104 B17 1.55752 B18 1.50408 B19 1.33307 B20 1.08676 B21 1.08842 B22 1.09173 B23 1.09979 B24 1.09736 B25 1.09838 A1 120.36227 A2 121.10167 A3 120.11713 A4 119.42309 A5 120.24336 A6 119.17369 A7 120.06935 A8 120.26242 A9 120.15389 A10 119.59484 A11 111.37522 A12 125.04752 A13 121.77458 A14 121.7554 A15 115.77305 A16 111.03069 A17 113.5547 A18 125.29612 A19 121.83149 A20 121.70318 A21 115.71984 A22 107.40581 A23 109.79158 A24 107.50007 D1 -179.73531 D2 -0.1241 D3 0.01811 D4 0.05457 D5 -179.97136 D6 -179.93134 D7 -179.97824 D8 179.94722 D9 179.80433 D10 -117.2799 D11 115.08786 D12 0.29601 D13 -179.7476 D14 -64.66968 D15 117.59867 D16 -172.71949 D17 -124.94688 D18 -179.23461 D19 0.65213 D20 55.47232 D21 -51.34806 D22 64.0337 D23 0.40009 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 1.526812 3 6 0 1.208319 0.000000 2.234660 4 6 0 1.226341 -0.005522 3.630590 5 6 0 0.028778 -0.008557 4.346085 6 6 0 -1.183910 -0.006407 3.653819 7 6 0 -1.196648 -0.002416 2.259052 8 1 0 -2.150906 -0.000316 1.737686 9 1 0 -2.123336 -0.007607 4.200808 10 1 0 0.039064 -0.012023 5.432745 11 1 0 2.177193 -0.006284 4.157425 12 1 0 2.147277 0.005564 1.685232 13 6 0 -0.645642 1.251986 -0.551345 14 6 0 -0.016851 2.188326 -1.260999 15 1 0 1.041073 2.109360 -1.503941 16 1 0 -0.533628 3.070891 -1.628346 17 1 0 -1.707611 1.373755 -0.332812 18 6 0 -0.673497 -1.288354 -0.558945 19 6 0 -0.551187 -1.431536 -2.051187 20 6 0 -1.569829 -1.595607 -2.895295 21 1 0 -1.415466 -1.705627 -3.965398 22 1 0 -2.600854 -1.628232 -2.548058 23 1 0 0.465340 -1.401742 -2.448266 24 1 0 -0.198428 -2.148624 -0.065210 25 1 0 -1.732008 -1.309425 -0.270313 26 1 0 1.047522 -0.007315 -0.330292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526812 0.000000 3 C 2.540421 1.400387 0.000000 4 C 3.832118 2.435123 1.396058 0.000000 5 C 4.346189 2.819432 2.418575 1.395026 0.000000 6 C 3.840843 2.434305 2.781513 2.410363 1.396370 7 C 2.556421 1.402906 2.405092 2.784242 2.420209 8 H 2.765132 2.161219 3.395788 3.871552 3.399240 9 H 4.706952 3.414508 3.868555 3.397865 2.157012 10 H 5.432898 3.906146 3.405150 2.158108 1.086714 11 H 4.693016 3.414723 2.153087 1.087049 2.156684 12 H 2.729622 2.153120 1.087908 2.152363 3.401231 13 C 1.512714 2.510589 3.573018 4.751235 5.101826 14 C 2.525703 3.544142 4.302260 5.503285 6.022272 15 H 2.791966 3.836496 4.295871 5.556120 6.303421 16 H 3.516624 4.435105 5.233313 6.341784 6.744859 17 H 2.216732 2.874255 4.120893 5.120453 5.178601 18 C 1.557522 2.542408 3.606288 4.775693 5.117654 19 C 2.561341 3.892965 4.849086 6.121741 6.579233 20 C 3.659653 4.956346 6.048182 7.275584 7.583657 21 H 4.542806 5.922591 6.945079 8.220008 8.605035 22 H 3.988506 5.100995 6.327347 7.446899 7.554305 23 H 2.859270 4.240597 4.944359 6.283394 6.949442 24 H 2.158752 2.681510 3.447452 4.503531 4.908261 25 H 2.188039 2.818529 4.078603 5.066462 5.109183 26 H 1.098384 2.132180 2.569997 3.964917 4.786057 6 7 8 9 10 6 C 0.000000 7 C 1.394831 0.000000 8 H 2.146318 1.087399 0.000000 9 H 1.087069 2.151556 2.463287 0.000000 10 H 2.158767 3.405789 4.295295 2.488707 0.000000 11 H 3.398622 3.871258 4.958590 4.300748 2.489592 12 H 3.869404 3.392811 4.298508 4.956453 4.299851 13 C 4.422294 3.126574 3.012266 5.133528 6.154337 14 C 5.507659 4.310688 4.282109 6.252258 7.046337 15 H 6.002458 4.860773 5.014740 6.858513 7.322697 16 H 6.147674 4.999668 4.835088 6.781103 7.726017 17 H 4.251157 2.978706 2.524192 4.757594 6.181658 18 C 4.432977 3.141405 3.019320 5.137858 6.167423 19 C 5.914256 4.586628 4.354659 6.602020 7.640199 20 C 6.750214 5.407848 4.934280 7.292653 8.628588 21 H 7.809829 6.456979 5.997844 8.370858 9.659660 22 H 6.565160 5.265299 4.606535 6.957129 8.560053 23 H 6.473208 5.184511 5.131367 7.270146 8.013947 24 H 4.403571 3.317355 3.417284 5.146662 5.903302 25 H 4.170980 2.896993 2.433372 4.673199 6.111040 26 H 4.566446 3.426518 3.808744 5.530389 5.850607 11 12 13 14 15 11 H 0.000000 12 H 2.472403 0.000000 13 C 5.632420 3.788963 0.000000 14 C 6.244154 4.257720 1.332561 0.000000 15 H 6.149617 3.977495 2.118381 1.088329 0.000000 16 H 7.091735 5.250075 2.116812 1.086703 1.849244 17 H 6.095772 4.561207 1.091038 2.093735 3.076999 18 C 5.658117 3.829794 2.540504 3.607128 3.921381 19 C 6.929810 4.827814 3.075668 3.743436 3.920805 20 C 8.142911 6.112435 3.802238 4.404636 4.741251 21 H 9.042965 6.895718 4.582124 4.942952 5.162120 22 H 8.391898 6.567708 4.013150 4.785364 5.321974 23 H 6.965120 4.679234 3.445992 3.811916 3.681176 24 H 5.297532 3.634131 3.464170 4.502446 4.662268 25 H 6.048545 4.538965 2.796425 4.019637 4.571642 26 H 4.627717 2.296076 2.121675 2.611502 2.420291 16 17 18 19 20 16 H 0.000000 17 H 2.436578 0.000000 18 C 4.490679 2.864848 0.000000 19 C 4.522272 3.487089 1.504077 0.000000 20 C 4.945207 3.924592 2.521180 1.333068 0.000000 21 H 5.390230 4.771125 3.511205 2.118091 1.086762 22 H 5.215462 3.836291 2.790483 2.118185 1.088416 23 H 4.655604 4.110991 2.208923 1.091735 2.092685 24 H 5.458855 3.841406 1.099786 2.140738 3.193110 25 H 4.739993 2.684019 1.097359 2.140272 2.645512 26 H 3.695989 3.081902 2.157603 2.746953 3.994051 21 22 23 24 25 21 H 0.000000 22 H 1.849321 0.000000 23 H 2.435460 3.076166 0.000000 24 H 4.109610 3.493851 2.584062 0.000000 25 H 3.729722 2.458588 3.095212 1.760167 0.000000 26 H 4.707926 4.566892 2.601764 2.491559 3.069996 26 26 H 0.000000 Stoichiometry C12H14 Framework group C1[X(C12H14)] 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 -0.692331 0.329763 -0.315780 2 6 0 0.802617 0.067674 -0.149660 3 6 0 1.703577 0.447742 -1.152108 4 6 0 3.072878 0.210667 -1.018736 5 6 0 3.567077 -0.411975 0.127642 6 6 0 2.680854 -0.794610 1.136626 7 6 0 1.313436 -0.556910 0.997992 8 1 0 0.639003 -0.861652 1.794678 9 1 0 3.054674 -1.279535 2.034861 10 1 0 4.632453 -0.597335 0.235173 11 1 0 3.752225 0.514251 -1.811200 12 1 0 1.327761 0.936789 -2.048288 13 6 0 -1.207799 1.274965 0.746853 14 6 0 -1.693161 2.494353 0.516122 15 1 0 -1.757566 2.904651 -0.489844 16 1 0 -2.046268 3.131409 1.322595 17 1 0 -1.163359 0.905420 1.772438 18 6 0 -1.494867 -1.004919 -0.336605 19 6 0 -2.950414 -0.825916 -0.670654 20 6 0 -3.969909 -1.250446 0.075989 21 1 0 -5.003024 -1.100974 -0.226308 22 1 0 -3.810831 -1.767180 1.020621 23 1 0 -3.161094 -0.309174 -1.608991 24 1 0 -1.022774 -1.661065 -1.082346 25 1 0 -1.396650 -1.512680 0.631243 26 1 0 -0.836300 0.814753 -1.290719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7696965 0.5032643 0.4647403 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 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 **** 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 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 **** 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 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 **** 14 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 **** 15 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 **** 16 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 **** 17 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 **** 18 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 **** 19 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 **** 20 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 **** 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 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.0229102497 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= 4.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) = -465.658650156 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0101 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19897 -10.19423 -10.18847 -10.18787 -10.18744 Alpha occ. eigenvalues -- -10.18640 -10.18615 -10.18612 -10.18604 -10.18555 Alpha occ. eigenvalues -- -10.17543 -10.17496 -0.85556 -0.81467 -0.76922 Alpha occ. eigenvalues -- -0.74341 -0.74049 -0.70209 -0.63716 -0.60417 Alpha occ. eigenvalues -- -0.58413 -0.55395 -0.54848 -0.50986 -0.46804 Alpha occ. eigenvalues -- -0.46212 -0.45214 -0.44005 -0.42613 -0.41948 Alpha occ. eigenvalues -- -0.41376 -0.40185 -0.37810 -0.37195 -0.35231 Alpha occ. eigenvalues -- -0.34827 -0.34266 -0.32986 -0.32193 -0.25619 Alpha occ. eigenvalues -- -0.25108 -0.24670 -0.23612 Alpha virt. eigenvalues -- -0.00164 0.00130 0.02425 0.03243 0.09169 Alpha virt. eigenvalues -- 0.09748 0.11791 0.12956 0.13870 0.14712 Alpha virt. eigenvalues -- 0.15194 0.16357 0.16612 0.17464 0.17919 Alpha virt. eigenvalues -- 0.18940 0.19554 0.20331 0.23229 0.24076 Alpha virt. eigenvalues -- 0.25903 0.29986 0.30755 0.31127 0.33448 Alpha virt. eigenvalues -- 0.33820 0.35076 0.37434 0.38910 0.46226 Alpha virt. eigenvalues -- 0.48966 0.50984 0.51292 0.51839 0.53929 Alpha virt. eigenvalues -- 0.54623 0.55563 0.55974 0.57459 0.58079 Alpha virt. eigenvalues -- 0.59856 0.60309 0.61285 0.61637 0.61879 Alpha virt. eigenvalues -- 0.62585 0.63609 0.65054 0.65335 0.67050 Alpha virt. eigenvalues -- 0.67728 0.68789 0.71203 0.71605 0.74733 Alpha virt. eigenvalues -- 0.77523 0.79820 0.81710 0.83251 0.83627 Alpha virt. eigenvalues -- 0.84138 0.84810 0.85556 0.86233 0.87096 Alpha virt. eigenvalues -- 0.87879 0.88829 0.91233 0.92205 0.93301 Alpha virt. eigenvalues -- 0.93691 0.94894 0.95454 0.98036 0.99468 Alpha virt. eigenvalues -- 1.01289 1.01903 1.06106 1.10212 1.10946 Alpha virt. eigenvalues -- 1.13000 1.16254 1.17598 1.17950 1.22027 Alpha virt. eigenvalues -- 1.26070 1.31127 1.32732 1.35745 1.37578 Alpha virt. eigenvalues -- 1.42663 1.43765 1.45960 1.47382 1.48703 Alpha virt. eigenvalues -- 1.50328 1.51785 1.54684 1.56669 1.61681 Alpha virt. eigenvalues -- 1.64555 1.64799 1.71917 1.76425 1.77462 Alpha virt. eigenvalues -- 1.80948 1.83137 1.84232 1.88895 1.90181 Alpha virt. eigenvalues -- 1.90880 1.92428 1.93208 1.96632 1.98040 Alpha virt. eigenvalues -- 2.01132 2.04144 2.04934 2.06644 2.10672 Alpha virt. eigenvalues -- 2.12107 2.14330 2.14638 2.16488 2.17686 Alpha virt. eigenvalues -- 2.21010 2.24069 2.25786 2.27848 2.31155 Alpha virt. eigenvalues -- 2.31376 2.34537 2.36867 2.40029 2.45872 Alpha virt. eigenvalues -- 2.49405 2.52556 2.55408 2.59311 2.62611 Alpha virt. eigenvalues -- 2.64219 2.66370 2.72527 2.74543 2.75115 Alpha virt. eigenvalues -- 2.77963 2.79132 2.82605 2.85632 2.91116 Alpha virt. eigenvalues -- 2.97150 3.07546 3.41216 4.09091 4.10640 Alpha virt. eigenvalues -- 4.11926 4.15106 4.16476 4.22353 4.33157 Alpha virt. eigenvalues -- 4.37298 4.40999 4.42855 4.58477 4.71660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19897 -10.19423 -10.18847 -10.18787 -10.18744 1 1 C 1S 0.99289 -0.02397 -0.00873 0.00013 0.00008 2 2S 0.05094 -0.00086 -0.00066 -0.00013 -0.00009 3 2PX 0.00007 -0.00011 -0.00003 -0.00002 -0.00004 4 2PY -0.00010 -0.00006 0.00003 0.00001 -0.00001 5 2PZ 0.00023 0.00003 0.00002 -0.00003 0.00002 6 3S -0.02667 -0.00041 0.00453 0.00036 0.00024 7 3PX -0.00108 0.00118 -0.00090 0.00006 0.00035 8 3PY 0.00095 0.00014 -0.00217 -0.00014 0.00004 9 3PZ -0.00232 -0.00125 -0.00103 0.00029 -0.00031 10 4XX -0.00874 -0.00016 -0.00010 -0.00001 0.00002 11 4YY -0.00862 0.00014 -0.00028 -0.00004 -0.00004 12 4ZZ -0.00849 0.00022 -0.00006 -0.00004 -0.00003 13 4XY -0.00002 0.00008 -0.00010 -0.00002 0.00000 14 4XZ 0.00002 -0.00002 0.00002 0.00003 -0.00002 15 4YZ -0.00009 -0.00003 -0.00003 -0.00000 -0.00001 16 2 C 1S 0.02389 0.99163 0.00053 -0.00672 -0.00432 17 2S 0.00107 0.04981 -0.00015 -0.00032 -0.00020 18 2PX 0.00016 -0.00009 0.00007 -0.00007 -0.00006 19 2PY -0.00003 -0.00003 0.00003 0.00003 -0.00001 20 2PZ 0.00005 0.00005 -0.00001 -0.00004 0.00003 21 3S 0.00434 -0.01978 0.00107 -0.00250 -0.00210 22 3PX -0.00499 -0.00265 0.00062 -0.00109 -0.00089 23 3PY 0.00078 0.00059 -0.00026 0.00034 -0.00002 24 3PZ -0.00041 -0.00025 0.00059 -0.00039 0.00028 25 4XX -0.00045 -0.00900 -0.00005 0.00006 0.00003 26 4YY -0.00031 -0.00915 -0.00000 0.00007 0.00004 27 4ZZ -0.00028 -0.00891 -0.00010 0.00006 0.00004 28 4XY 0.00007 0.00000 0.00001 -0.00000 0.00000 29 4XZ -0.00009 -0.00009 0.00000 0.00000 -0.00001 30 4YZ -0.00001 -0.00017 -0.00003 0.00000 0.00000 31 3 C 1S 0.00024 0.03036 0.00032 0.00871 0.14197 32 2S -0.00016 0.00094 0.00006 0.00019 0.00651 33 2PX 0.00010 0.00022 -0.00004 -0.00004 -0.00033 34 2PY -0.00002 0.00012 -0.00006 0.00003 0.00006 35 2PZ 0.00001 -0.00030 -0.00002 -0.00004 -0.00005 36 3S 0.00089 0.00733 -0.00035 0.00262 0.00515 37 3PX -0.00022 -0.00083 0.00010 0.00095 0.00213 38 3PY -0.00023 -0.00152 0.00030 -0.00072 -0.00112 39 3PZ 0.00056 0.00323 -0.00018 0.00121 0.00175 40 4XX -0.00013 -0.00066 0.00004 -0.00009 -0.00171 41 4YY -0.00009 -0.00051 0.00003 -0.00016 -0.00155 42 4ZZ 0.00002 -0.00065 0.00001 -0.00012 -0.00154 43 4XY -0.00001 -0.00005 -0.00001 -0.00001 0.00002 44 4XZ 0.00001 0.00015 -0.00000 -0.00000 0.00001 45 4YZ -0.00008 0.00006 0.00001 -0.00003 -0.00001 46 4 C 1S -0.00005 0.00120 -0.00002 0.09174 0.95808 47 2S -0.00015 0.00013 -0.00001 0.00455 0.04783 48 2PX 0.00005 0.00003 0.00001 -0.00003 -0.00010 49 2PY -0.00000 -0.00000 0.00002 0.00004 -0.00004 50 2PZ -0.00001 0.00001 0.00001 -0.00008 0.00011 51 3S 0.00081 -0.00306 0.00021 -0.00376 -0.01553 52 3PX -0.00048 0.00099 -0.00004 0.00133 0.00209 53 3PY -0.00016 0.00070 -0.00019 0.00034 0.00090 54 3PZ 0.00044 -0.00167 0.00015 -0.00104 -0.00237 55 4XX 0.00003 0.00007 -0.00001 -0.00088 -0.00899 56 4YY -0.00006 0.00002 -0.00000 -0.00088 -0.00919 57 4ZZ -0.00002 0.00001 -0.00000 -0.00084 -0.00906 58 4XY -0.00001 -0.00000 0.00002 0.00000 -0.00005 59 4XZ -0.00000 -0.00001 0.00000 -0.00001 0.00003 60 4YZ -0.00003 0.00000 -0.00000 -0.00003 -0.00011 61 5 C 1S -0.00001 -0.00039 -0.00000 0.16722 0.17949 62 2S 0.00000 -0.00024 0.00002 0.00771 0.00846 63 2PX 0.00003 0.00003 0.00001 0.00024 0.00010 64 2PY 0.00000 -0.00000 0.00000 0.00006 -0.00014 65 2PZ -0.00001 0.00000 -0.00001 -0.00018 0.00027 66 3S -0.00058 0.00347 -0.00048 0.00542 0.00351 67 3PX 0.00054 -0.00192 0.00020 -0.00339 -0.00207 68 3PY -0.00020 0.00035 -0.00002 -0.00001 0.00111 69 3PZ 0.00026 -0.00022 0.00003 0.00089 -0.00174 70 4XX -0.00001 -0.00001 -0.00000 -0.00183 -0.00185 71 4YY -0.00002 -0.00006 0.00001 -0.00185 -0.00193 72 4ZZ -0.00000 -0.00000 -0.00001 -0.00195 -0.00200 73 4XY 0.00000 -0.00001 0.00000 -0.00004 0.00002 74 4XZ -0.00000 -0.00001 -0.00000 0.00009 -0.00005 75 4YZ -0.00001 -0.00004 -0.00000 0.00006 0.00006 76 6 C 1S -0.00011 0.00136 -0.00017 0.96154 -0.11921 77 2S -0.00023 0.00014 -0.00003 0.04801 -0.00601 78 2PX 0.00003 0.00005 -0.00002 -0.00006 -0.00006 79 2PY -0.00002 -0.00000 -0.00001 0.00006 -0.00005 80 2PZ 0.00003 0.00000 0.00000 -0.00012 0.00011 81 3S 0.00183 -0.00311 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0.000048 0.000011 0.000001 0.000000 0.000217 13 C 4.793734 0.678455 -0.035362 -0.022854 0.363054 -0.049803 14 C 0.678455 5.009903 0.368280 0.364449 -0.046503 -0.000347 15 H -0.035362 0.368280 0.576007 -0.043518 0.006062 0.000250 16 H -0.022854 0.364449 -0.043518 0.565981 -0.007977 -0.000170 17 H 0.363054 -0.046503 0.006062 -0.007977 0.610045 -0.002860 18 C -0.049803 -0.000347 0.000250 -0.000170 -0.002860 5.120035 19 C 0.002591 0.001391 -0.000023 -0.000016 -0.000371 0.382224 20 C 0.001430 -0.000176 0.000010 0.000014 0.000236 -0.029330 21 H -0.000027 0.000010 0.000000 -0.000000 0.000001 0.004782 22 H -0.000022 0.000008 -0.000000 0.000000 0.000022 -0.012654 23 H -0.000708 0.000348 0.000030 0.000001 0.000038 -0.058543 24 H 0.005760 -0.000111 -0.000010 0.000004 -0.000076 0.359278 25 H -0.007296 0.000125 0.000010 0.000007 0.003339 0.359946 26 H -0.047736 -0.006816 0.007273 0.000092 0.005774 -0.044508 19 20 21 22 23 24 1 C -0.041969 -0.001369 -0.000084 0.000169 -0.002325 -0.040454 2 C 0.004451 -0.000062 0.000002 -0.000002 0.000046 0.000614 3 C -0.000061 0.000001 -0.000000 -0.000000 -0.000014 0.001752 4 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000068 5 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 6 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000107 7 C 0.000232 -0.000017 0.000000 -0.000004 0.000009 -0.000195 8 H -0.000075 -0.000005 -0.000000 0.000000 0.000001 0.000071 9 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 10 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 12 H -0.000014 0.000000 -0.000000 0.000000 0.000001 0.000064 13 C 0.002591 0.001430 -0.000027 -0.000022 -0.000708 0.005760 14 C 0.001391 -0.000176 0.000010 0.000008 0.000348 -0.000111 15 H -0.000023 0.000010 0.000000 -0.000000 0.000030 -0.000010 16 H -0.000016 0.000014 -0.000000 0.000000 0.000001 0.000004 17 H -0.000371 0.000236 0.000001 0.000022 0.000038 -0.000076 18 C 0.382224 -0.029330 0.004782 -0.012654 -0.058543 0.359278 19 C 4.763815 0.681689 -0.023370 -0.035161 0.367116 -0.033707 20 C 0.681689 5.009595 0.364592 0.368321 -0.047223 0.000183 21 H -0.023370 0.364592 0.568140 -0.043868 -0.008154 -0.000204 22 H -0.035161 0.368321 -0.043868 0.576775 0.006158 0.000164 23 H 0.367116 -0.047223 -0.008154 0.006158 0.612331 -0.001409 24 H -0.033707 0.000183 -0.000204 0.000164 -0.001409 0.593219 25 H -0.036953 -0.006628 0.000056 0.007221 0.005408 -0.033676 26 H -0.004399 0.000114 0.000005 0.000019 0.004774 -0.003410 25 26 1 C -0.032513 0.357786 2 C -0.006341 -0.040767 3 C -0.000058 -0.008076 4 C 0.000011 0.000338 5 C -0.000002 -0.000005 6 C -0.000038 -0.000166 7 C 0.004365 0.006037 8 H 0.002901 0.000023 9 H 0.000003 0.000003 10 H -0.000000 -0.000000 11 H 0.000000 -0.000012 12 H 0.000002 0.008316 13 C -0.007296 -0.047736 14 C 0.000125 -0.006816 15 H 0.000010 0.007273 16 H 0.000007 0.000092 17 H 0.003339 0.005774 18 C 0.359946 -0.044508 19 C -0.036953 -0.004399 20 C -0.006628 0.000114 21 H 0.000056 0.000005 22 H 0.007221 0.000019 23 H 0.005408 0.004774 24 H -0.033676 -0.003410 25 H 0.595593 0.005689 26 H 0.005689 0.630175 Mulliken charges: 1 1 C -0.231886 2 C 0.183515 3 C -0.189507 4 C -0.126371 5 C -0.130492 6 C -0.129825 7 C -0.182500 8 H 0.124216 9 H 0.128421 10 H 0.127974 11 H 0.128415 12 H 0.123574 13 C -0.017221 14 C -0.342407 15 H 0.133768 16 H 0.139577 17 H 0.123439 18 C -0.307639 19 C -0.027391 20 C -0.341375 21 H 0.138119 22 H 0.132853 23 H 0.122114 24 H 0.152327 25 H 0.138829 26 H 0.129475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.102412 2 C 0.183515 3 C -0.065933 4 C 0.002044 5 C -0.002519 6 C -0.001405 7 C -0.058284 13 C 0.106218 14 C -0.069062 18 C -0.016483 19 C 0.094723 20 C -0.070403 Electronic spatial extent (au): = 2579.2100 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2026 Y= -0.1251 Z= -0.1176 Tot= 0.2655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6596 YY= -74.1499 ZZ= -67.5147 XY= -1.5372 XZ= -0.2920 YZ= -3.7219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7818 YY= -3.7085 ZZ= 2.9267 XY= -1.5372 XZ= -0.2920 YZ= -3.7219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.4340 YYY= 6.7520 ZZZ= 0.9845 XYY= -4.6507 XXY= -3.1945 XXZ= -2.4670 XZZ= 0.6585 YZZ= 1.1728 YYZ= 3.0410 XYZ= -3.0979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2422.2960 YYYY= -614.9507 ZZZZ= -364.9661 XXXY= -8.3692 XXXZ= 0.7461 YYYX= -25.8445 YYYZ= -3.8970 ZZZX= -2.9412 ZZZY= -11.9256 XXYY= -553.2068 XXZZ= -471.6676 YYZZ= -155.9768 XXYZ= -30.1781 YYXZ= -9.1336 ZZXY= -5.8525 N-N= 6.310229102497D+02 E-N=-2.339043316353D+03 KE= 4.610132995378D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.198974 15.888103 2 O -10.194234 15.882079 3 O -10.188469 15.884598 4 O -10.187871 15.877006 5 O -10.187442 15.877230 6 O -10.186396 15.881248 7 O -10.186152 15.881010 8 O -10.186120 15.881194 9 O -10.186041 15.884933 10 O -10.185551 15.882711 11 O -10.175427 15.879657 12 O -10.174962 15.879661 13 O -0.855563 1.455261 14 O -0.814674 1.428063 15 O -0.769221 1.537468 16 O -0.743406 1.595752 17 O -0.740495 1.593369 18 O -0.702088 1.550653 19 O -0.637156 1.485365 20 O -0.604169 1.392633 21 O -0.584133 1.452232 22 O -0.553954 1.278487 23 O -0.548483 1.192570 24 O -0.509859 1.011062 25 O -0.468040 1.055274 26 O -0.462120 1.233743 27 O -0.452144 1.283917 28 O -0.440048 1.195626 29 O -0.426132 1.178550 30 O -0.419479 1.261440 31 O -0.413763 1.235029 32 O -0.401853 1.229316 33 O -0.378105 1.283480 34 O -0.371948 1.071277 35 O -0.352310 1.267244 36 O -0.348266 1.170036 37 O -0.342658 1.196926 38 O -0.329859 1.310686 39 O -0.321928 1.385233 40 O -0.256192 1.139142 41 O -0.251078 1.137868 42 O -0.246699 1.120998 43 O -0.236121 1.198521 44 V -0.001640 1.386654 45 V 0.001302 1.336608 46 V 0.024247 1.312472 47 V 0.032432 1.384146 48 V 0.091691 0.944005 49 V 0.097485 0.874943 50 V 0.117912 0.972016 51 V 0.129559 0.965780 52 V 0.138705 1.002814 53 V 0.147117 1.001893 54 V 0.151941 1.165813 55 V 0.163569 1.178945 56 V 0.166121 1.325927 57 V 0.174642 1.130752 58 V 0.179189 1.187668 59 V 0.189399 1.282575 60 V 0.195535 1.256954 61 V 0.203311 1.212767 62 V 0.232294 1.258837 63 V 0.240760 1.525651 64 V 0.259035 1.992140 65 V 0.299861 1.417347 66 V 0.307552 1.598901 67 V 0.311267 1.521797 68 V 0.334482 1.673713 69 V 0.338196 1.634321 70 V 0.350760 1.625490 71 V 0.374337 1.371088 72 V 0.389104 1.287804 73 V 0.462257 1.550548 74 V 0.489658 1.740060 75 V 0.509836 1.942663 76 V 0.512915 1.969964 77 V 0.518393 1.938388 78 V 0.539290 1.848345 79 V 0.546225 2.318266 80 V 0.555630 1.876146 81 V 0.559736 2.260495 82 V 0.574585 2.036364 83 V 0.580794 2.160285 84 V 0.598558 2.202446 85 V 0.603093 2.005289 86 V 0.612848 2.040109 87 V 0.616368 2.101925 88 V 0.618788 2.150449 89 V 0.625850 2.121729 90 V 0.636090 2.140250 91 V 0.650541 2.238078 92 V 0.653350 2.249027 93 V 0.670501 2.168183 94 V 0.677278 2.211589 95 V 0.687894 2.490420 96 V 0.712026 2.368692 97 V 0.716051 2.226904 98 V 0.747331 2.203468 99 V 0.775226 2.248187 100 V 0.798196 2.259870 101 V 0.817097 2.789126 102 V 0.832506 2.625208 103 V 0.836273 2.650295 104 V 0.841383 2.687745 105 V 0.848100 2.695289 106 V 0.855555 2.632211 107 V 0.862325 2.774083 108 V 0.870958 2.519580 109 V 0.878788 2.625626 110 V 0.888294 2.663907 111 V 0.912332 2.671311 112 V 0.922050 2.636998 113 V 0.933011 2.539420 114 V 0.936910 2.654665 115 V 0.948943 2.630366 116 V 0.954542 2.597878 117 V 0.980364 2.574661 118 V 0.994683 2.537430 119 V 1.012894 2.303458 120 V 1.019033 2.558470 121 V 1.061060 2.520901 122 V 1.102120 2.250390 123 V 1.109458 2.233144 124 V 1.129997 2.309533 125 V 1.162541 2.270654 126 V 1.175984 2.321995 127 V 1.179498 2.411736 128 V 1.220265 2.324756 129 V 1.260704 2.402832 130 V 1.311268 2.510061 131 V 1.327316 2.402353 132 V 1.357452 2.438611 133 V 1.375785 2.480345 134 V 1.426633 2.575342 135 V 1.437649 2.596981 136 V 1.459600 2.579609 137 V 1.473820 2.647354 138 V 1.487025 2.666089 139 V 1.503283 2.674872 140 V 1.517852 2.691498 141 V 1.546841 2.750583 142 V 1.566686 2.752035 143 V 1.616806 2.753987 144 V 1.645546 2.785880 145 V 1.647995 2.766096 146 V 1.719166 2.938812 147 V 1.764248 3.053677 148 V 1.774618 2.989894 149 V 1.809485 3.116457 150 V 1.831371 3.231196 151 V 1.842315 3.199373 152 V 1.888954 3.186268 153 V 1.901810 3.175412 154 V 1.908800 3.320762 155 V 1.924276 3.347504 156 V 1.932080 3.215797 157 V 1.966315 3.342780 158 V 1.980396 3.457583 159 V 2.011317 3.371815 160 V 2.041445 3.389089 161 V 2.049344 3.441147 162 V 2.066444 3.572369 163 V 2.106718 3.531975 164 V 2.121068 3.361704 165 V 2.143301 3.517090 166 V 2.146378 3.354955 167 V 2.164885 3.532008 168 V 2.176858 3.563746 169 V 2.210099 3.541544 170 V 2.240694 3.592318 171 V 2.257862 3.567503 172 V 2.278482 3.681621 173 V 2.311554 3.592095 174 V 2.313756 3.563107 175 V 2.345375 3.702155 176 V 2.368668 3.715192 177 V 2.400291 3.715996 178 V 2.458720 3.878619 179 V 2.494049 3.871748 180 V 2.525562 3.862787 181 V 2.554077 4.158408 182 V 2.593105 4.038541 183 V 2.626110 4.216625 184 V 2.642187 4.047941 185 V 2.663695 4.042655 186 V 2.725267 4.365274 187 V 2.745434 4.528613 188 V 2.751153 4.532066 189 V 2.779631 4.622305 190 V 2.791323 4.683316 191 V 2.826054 4.678764 192 V 2.856317 4.509702 193 V 2.911157 4.572149 194 V 2.971496 4.576282 195 V 3.075465 4.948174 196 V 3.412164 5.246674 197 V 4.090908 10.167216 198 V 4.106395 10.141082 199 V 4.119257 10.193109 200 V 4.151057 10.095983 201 V 4.164755 10.222106 202 V 4.223533 10.212855 203 V 4.331568 10.142830 204 V 4.372979 10.285053 205 V 4.409990 10.169586 206 V 4.428547 10.315302 207 V 4.584766 10.476893 208 V 4.716602 10.451737 Total kinetic energy from orbitals= 4.610132995378D+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: C12H14 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) 1.99911 -10.05456 2 C 1 S Val( 2S) 0.96454 -0.20202 3 C 1 S Ryd( 3S) 0.00085 1.53370 4 C 1 S Ryd( 4S) 0.00002 4.38861 5 C 1 px Val( 2p) 1.04209 -0.07158 6 C 1 px Ryd( 3p) 0.00241 0.78151 7 C 1 py Val( 2p) 1.07938 -0.07816 8 C 1 py Ryd( 3p) 0.00385 0.81185 9 C 1 pz Val( 2p) 1.17927 -0.08663 10 C 1 pz Ryd( 3p) 0.00560 0.98597 11 C 1 dxy Ryd( 3d) 0.00076 2.17252 12 C 1 dxz Ryd( 3d) 0.00046 2.08482 13 C 1 dyz Ryd( 3d) 0.00096 2.22387 14 C 1 dx2y2 Ryd( 3d) 0.00082 2.23244 15 C 1 dz2 Ryd( 3d) 0.00080 2.21785 16 C 2 S Cor( 1S) 1.99900 -10.04149 17 C 2 S Val( 2S) 0.87627 -0.13199 18 C 2 S Ryd( 3S) 0.00106 1.08679 19 C 2 S Ryd( 4S) 0.00005 4.32118 20 C 2 px Val( 2p) 1.05522 -0.03707 21 C 2 px Ryd( 3p) 0.00555 1.20799 22 C 2 py Val( 2p) 1.00427 -0.07940 23 C 2 py Ryd( 3p) 0.00310 0.80516 24 C 2 pz Val( 2p) 1.07146 -0.05051 25 C 2 pz Ryd( 3p) 0.00413 0.96300 26 C 2 dxy Ryd( 3d) 0.00064 2.07479 27 C 2 dxz Ryd( 3d) 0.00074 2.39808 28 C 2 dyz Ryd( 3d) 0.00048 2.22039 29 C 2 dx2y2 Ryd( 3d) 0.00053 2.27939 30 C 2 dz2 Ryd( 3d) 0.00059 2.21022 31 C 3 S Cor( 1S) 1.99901 -10.03466 32 C 3 S Val( 2S) 0.95007 -0.15414 33 C 3 S Ryd( 3S) 0.00057 1.25287 34 C 3 S Ryd( 4S) 0.00004 3.99614 35 C 3 px Val( 2p) 1.08098 -0.03275 36 C 3 px Ryd( 3p) 0.00354 0.81151 37 C 3 py Val( 2p) 1.04435 -0.08714 38 C 3 py Ryd( 3p) 0.00151 0.73834 39 C 3 pz Val( 2p) 1.13985 -0.05525 40 C 3 pz Ryd( 3p) 0.00431 0.97873 41 C 3 dxy Ryd( 3d) 0.00055 2.03795 42 C 3 dxz Ryd( 3d) 0.00068 2.31110 43 C 3 dyz Ryd( 3d) 0.00054 2.10909 44 C 3 dx2y2 Ryd( 3d) 0.00042 2.32433 45 C 3 dz2 Ryd( 3d) 0.00058 2.13969 46 C 4 S Cor( 1S) 1.99910 -10.03986 47 C 4 S Val( 2S) 0.95996 -0.16270 48 C 4 S Ryd( 3S) 0.00057 1.27084 49 C 4 S Ryd( 4S) 0.00003 3.95381 50 C 4 px Val( 2p) 1.11265 -0.03552 51 C 4 px Ryd( 3p) 0.00475 0.86389 52 C 4 py Val( 2p) 1.01887 -0.08427 53 C 4 py Ryd( 3p) 0.00146 0.67677 54 C 4 pz Val( 2p) 1.12177 -0.05288 55 C 4 pz Ryd( 3p) 0.00419 0.91961 56 C 4 dxy Ryd( 3d) 0.00050 2.01441 57 C 4 dxz Ryd( 3d) 0.00082 2.27423 58 C 4 dyz Ryd( 3d) 0.00044 2.13397 59 C 4 dx2y2 Ryd( 3d) 0.00049 2.26968 60 C 4 dz2 Ryd( 3d) 0.00053 2.13091 61 C 5 S Cor( 1S) 1.99909 -10.03914 62 C 5 S Val( 2S) 0.96200 -0.16378 63 C 5 S Ryd( 3S) 0.00053 1.25679 64 C 5 S Ryd( 4S) 0.00003 3.96249 65 C 5 px Val( 2p) 1.19066 -0.04816 66 C 5 px Ryd( 3p) 0.00500 1.11174 67 C 5 py Val( 2p) 1.02089 -0.08343 68 C 5 py Ryd( 3p) 0.00148 0.65376 69 C 5 pz Val( 2p) 1.05330 -0.04218 70 C 5 pz Ryd( 3p) 0.00371 0.68607 71 C 5 dxy Ryd( 3d) 0.00042 1.93413 72 C 5 dxz Ryd( 3d) 0.00057 2.28844 73 C 5 dyz Ryd( 3d) 0.00044 2.22527 74 C 5 dx2y2 Ryd( 3d) 0.00070 2.16391 75 C 5 dz2 Ryd( 3d) 0.00063 2.20600 76 C 6 S Cor( 1S) 1.99910 -10.04023 77 C 6 S Val( 2S) 0.95946 -0.16274 78 C 6 S Ryd( 3S) 0.00061 1.26633 79 C 6 S Ryd( 4S) 0.00003 3.95891 80 C 6 px Val( 2p) 1.07672 -0.03081 81 C 6 px Ryd( 3p) 0.00459 0.74707 82 C 6 py Val( 2p) 1.03512 -0.08689 83 C 6 py Ryd( 3p) 0.00157 0.72949 84 C 6 pz Val( 2p) 1.14162 -0.05598 85 C 6 pz Ryd( 3p) 0.00442 0.98262 86 C 6 dxy Ryd( 3d) 0.00057 2.03533 87 C 6 dxz Ryd( 3d) 0.00067 2.30594 88 C 6 dyz Ryd( 3d) 0.00055 2.07900 89 C 6 dx2y2 Ryd( 3d) 0.00042 2.30124 90 C 6 dz2 Ryd( 3d) 0.00058 2.10186 91 C 7 S Cor( 1S) 1.99902 -10.03536 92 C 7 S Val( 2S) 0.94778 -0.15380 93 C 7 S Ryd( 3S) 0.00060 1.19721 94 C 7 S Ryd( 4S) 0.00005 4.06378 95 C 7 px Val( 2p) 1.11929 -0.04236 96 C 7 px Ryd( 3p) 0.00369 0.93832 97 C 7 py Val( 2p) 1.03091 -0.08589 98 C 7 py Ryd( 3p) 0.00133 0.69792 99 C 7 pz Val( 2p) 1.12391 -0.05195 100 C 7 pz Ryd( 3p) 0.00390 0.92401 101 C 7 dxy Ryd( 3d) 0.00049 2.02188 102 C 7 dxz Ryd( 3d) 0.00083 2.28429 103 C 7 dyz Ryd( 3d) 0.00044 2.17026 104 C 7 dx2y2 Ryd( 3d) 0.00048 2.28962 105 C 7 dz2 Ryd( 3d) 0.00051 2.17252 106 H 8 S Val( 1S) 0.76844 0.09165 107 H 8 S Ryd( 2S) 0.00100 0.62277 108 H 9 S Val( 1S) 0.76355 0.09708 109 H 9 S Ryd( 2S) 0.00088 0.56803 110 H 10 S Val( 1S) 0.76367 0.09811 111 H 10 S Ryd( 2S) 0.00084 0.56784 112 H 11 S Val( 1S) 0.76334 0.09737 113 H 11 S Ryd( 2S) 0.00088 0.56818 114 H 12 S Val( 1S) 0.76707 0.09310 115 H 12 S Ryd( 2S) 0.00104 0.58810 116 C 13 S Cor( 1S) 1.99908 -10.04102 117 C 13 S Val( 2S) 0.96999 -0.17833 118 C 13 S Ryd( 3S) 0.00221 1.03460 119 C 13 S Ryd( 4S) 0.00005 4.27801 120 C 13 px Val( 2p) 0.99224 -0.08304 121 C 13 px Ryd( 3p) 0.00288 0.69330 122 C 13 py Val( 2p) 1.08016 -0.04726 123 C 13 py Ryd( 3p) 0.00457 0.75002 124 C 13 pz Val( 2p) 1.14572 -0.03978 125 C 13 pz Ryd( 3p) 0.00356 1.00788 126 C 13 dxy Ryd( 3d) 0.00063 2.21588 127 C 13 dxz Ryd( 3d) 0.00019 1.93323 128 C 13 dyz Ryd( 3d) 0.00068 2.27275 129 C 13 dx2y2 Ryd( 3d) 0.00067 2.21299 130 C 13 dz2 Ryd( 3d) 0.00089 2.23443 131 C 14 S Cor( 1S) 1.99908 -10.03521 132 C 14 S Val( 2S) 1.05107 -0.20261 133 C 14 S Ryd( 3S) 0.00077 1.17303 134 C 14 S Ryd( 4S) 0.00001 3.89720 135 C 14 px Val( 2p) 1.03979 -0.08997 136 C 14 px Ryd( 3p) 0.00139 0.59854 137 C 14 py Val( 2p) 1.11815 -0.04109 138 C 14 py Ryd( 3p) 0.00249 0.56515 139 C 14 pz Val( 2p) 1.20532 -0.03849 140 C 14 pz Ryd( 3p) 0.00373 0.93963 141 C 14 dxy Ryd( 3d) 0.00058 2.12433 142 C 14 dxz Ryd( 3d) 0.00019 1.80774 143 C 14 dyz Ryd( 3d) 0.00080 2.21704 144 C 14 dx2y2 Ryd( 3d) 0.00054 2.11997 145 C 14 dz2 Ryd( 3d) 0.00072 2.13659 146 H 15 S Val( 1S) 0.79016 0.08627 147 H 15 S Ryd( 2S) 0.00095 0.62574 148 H 16 S Val( 1S) 0.77949 0.09438 149 H 16 S Ryd( 2S) 0.00074 0.61025 150 H 17 S Val( 1S) 0.77726 0.09197 151 H 17 S Ryd( 2S) 0.00120 0.63165 152 C 18 S Cor( 1S) 1.99925 -10.05052 153 C 18 S Val( 2S) 1.03482 -0.22852 154 C 18 S Ryd( 3S) 0.00088 1.39760 155 C 18 S Ryd( 4S) 0.00002 4.30357 156 C 18 px Val( 2p) 1.07215 -0.07012 157 C 18 px Ryd( 3p) 0.00275 0.74518 158 C 18 py Val( 2p) 1.10976 -0.07512 159 C 18 py Ryd( 3p) 0.00138 0.64201 160 C 18 pz Val( 2p) 1.24149 -0.08556 161 C 18 pz Ryd( 3p) 0.00443 0.90234 162 C 18 dxy Ryd( 3d) 0.00071 2.13104 163 C 18 dxz Ryd( 3d) 0.00049 2.04066 164 C 18 dyz Ryd( 3d) 0.00107 2.15401 165 C 18 dx2y2 Ryd( 3d) 0.00068 2.19885 166 C 18 dz2 Ryd( 3d) 0.00065 2.13287 167 C 19 S Cor( 1S) 1.99911 -10.04207 168 C 19 S Val( 2S) 0.97395 -0.17976 169 C 19 S Ryd( 3S) 0.00162 1.03987 170 C 19 S Ryd( 4S) 0.00004 4.20759 171 C 19 px Val( 2p) 1.05267 -0.02761 172 C 19 px Ryd( 3p) 0.00438 0.75108 173 C 19 py Val( 2p) 1.03091 -0.08149 174 C 19 py Ryd( 3p) 0.00288 0.74826 175 C 19 pz Val( 2p) 1.13844 -0.05629 176 C 19 pz Ryd( 3p) 0.00346 0.90889 177 C 19 dxy Ryd( 3d) 0.00063 2.06947 178 C 19 dxz Ryd( 3d) 0.00061 2.29003 179 C 19 dyz Ryd( 3d) 0.00061 2.07442 180 C 19 dx2y2 Ryd( 3d) 0.00050 2.30482 181 C 19 dz2 Ryd( 3d) 0.00063 2.05859 182 C 20 S Cor( 1S) 1.99909 -10.03532 183 C 20 S Val( 2S) 1.05296 -0.20332 184 C 20 S Ryd( 3S) 0.00075 1.17332 185 C 20 S Ryd( 4S) 0.00001 3.88805 186 C 20 px Val( 2p) 1.16853 -0.03334 187 C 20 px Ryd( 3p) 0.00307 0.72494 188 C 20 py Val( 2p) 1.05767 -0.08558 189 C 20 py Ryd( 3p) 0.00161 0.63240 190 C 20 pz Val( 2p) 1.13900 -0.04998 191 C 20 pz Ryd( 3p) 0.00291 0.73573 192 C 20 dxy Ryd( 3d) 0.00042 1.94764 193 C 20 dxz Ryd( 3d) 0.00055 2.19921 194 C 20 dyz Ryd( 3d) 0.00058 2.06238 195 C 20 dx2y2 Ryd( 3d) 0.00067 2.15933 196 C 20 dz2 Ryd( 3d) 0.00060 2.02676 197 H 21 S Val( 1S) 0.78106 0.09399 198 H 21 S Ryd( 2S) 0.00073 0.60980 199 H 22 S Val( 1S) 0.79059 0.08678 200 H 22 S Ryd( 2S) 0.00095 0.62485 201 H 23 S Val( 1S) 0.77911 0.09133 202 H 23 S Ryd( 2S) 0.00127 0.61184 203 H 24 S Val( 1S) 0.74735 0.09155 204 H 24 S Ryd( 2S) 0.00150 0.66388 205 H 25 S Val( 1S) 0.76566 0.08585 206 H 25 S Ryd( 2S) 0.00155 0.70799 207 H 26 S Val( 1S) 0.75423 0.08838 208 H 26 S Ryd( 2S) 0.00212 0.70137 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.28091 1.99911 4.26527 0.01653 6.28091 C 2 -0.02310 1.99900 4.00721 0.01688 6.02310 C 3 -0.22700 1.99901 4.21525 0.01273 6.22700 C 4 -0.22613 1.99910 4.21324 0.01380 6.22613 C 5 -0.23945 1.99909 4.22684 0.01352 6.23945 C 6 -0.22604 1.99910 4.21292 0.01402 6.22604 C 7 -0.23322 1.99902 4.22188 0.01232 6.23322 H 8 0.23056 0.00000 0.76844 0.00100 0.76944 H 9 0.23557 0.00000 0.76355 0.00088 0.76443 H 10 0.23550 0.00000 0.76367 0.00084 0.76450 H 11 0.23578 0.00000 0.76334 0.00088 0.76422 H 12 0.23189 0.00000 0.76707 0.00104 0.76811 C 13 -0.20351 1.99908 4.18811 0.01632 6.20351 C 14 -0.42462 1.99908 4.41434 0.01121 6.42462 H 15 0.20889 0.00000 0.79016 0.00095 0.79111 H 16 0.21976 0.00000 0.77949 0.00074 0.78024 H 17 0.22154 0.00000 0.77726 0.00120 0.77846 C 18 -0.47054 1.99925 4.45823 0.01306 6.47054 C 19 -0.21045 1.99911 4.19597 0.01536 6.21045 C 20 -0.42842 1.99909 4.41817 0.01116 6.42842 H 21 0.21822 0.00000 0.78106 0.00073 0.78178 H 22 0.20846 0.00000 0.79059 0.00095 0.79154 H 23 0.21962 0.00000 0.77911 0.00127 0.78038 H 24 0.25115 0.00000 0.74735 0.00150 0.74885 H 25 0.23279 0.00000 0.76566 0.00155 0.76721 H 26 0.24365 0.00000 0.75423 0.00212 0.75635 ======================================================================= * Total * 0.00000 23.98904 61.82840 0.18256 86.00000 Natural Population -------------------------------------------------------- Core 23.98904 ( 99.9543% of 24) Valence 61.82840 ( 99.7232% of 62) Natural Minimal Basis 85.81744 ( 99.7877% of 86) Natural Rydberg Basis 0.18256 ( 0.2123% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.30)3p( 0.01) C 2 [core]2S( 0.88)2p( 3.13)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.27)3p( 0.01) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.77) C 13 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 14 [core]2S( 1.05)2p( 3.36)3p( 0.01) H 15 1S( 0.79) H 16 1S( 0.78) H 17 1S( 0.78) C 18 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 19 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 20 [core]2S( 1.05)2p( 3.37)3p( 0.01) H 21 1S( 0.78) H 22 1S( 0.79) H 23 1S( 0.78) H 24 1S( 0.75) H 25 1S( 0.77) H 26 1S( 0.75) 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 82.43608 3.56392 12 28 0 3 3 3 0.45 2(2) 1.90 82.43608 3.56392 12 28 0 3 3 3 0.45 3(1) 1.80 82.43608 3.56392 12 28 0 3 3 3 0.45 4(2) 1.80 82.43608 3.56392 12 28 0 3 3 3 0.45 5(1) 1.70 82.43608 3.56392 12 28 0 3 3 3 0.45 6(2) 1.70 82.43608 3.56392 12 28 0 3 3 3 0.45 7(1) 1.60 84.40966 1.59034 12 31 0 0 0 3 0.44 8(2) 1.60 84.38692 1.61308 12 31 0 0 0 3 0.45 9(3) 1.60 83.76149 2.23851 12 30 0 1 1 3 0.44 10(4) 1.60 84.40966 1.59034 12 31 0 0 0 3 0.44 11(1) 1.50 84.40966 1.59034 12 31 0 0 0 3 0.44 12(2) 1.50 84.38692 1.61308 12 31 0 0 0 3 0.45 13(3) 1.50 83.76149 2.23851 12 30 0 1 1 3 0.44 14(4) 1.50 84.40966 1.59034 12 31 0 0 0 3 0.44 15(1) 1.60 84.40966 1.59034 12 31 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 23.98907 ( 99.954% of 24) Valence Lewis 60.42059 ( 97.453% of 62) ================== ============================ Total Lewis 84.40966 ( 98.151% of 86) ----------------------------------------------------- Valence non-Lewis 1.46039 ( 1.698% of 86) Rydberg non-Lewis 0.12995 ( 0.151% of 86) ================== ============================ Total non-Lewis 1.59034 ( 1.849% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96538) BD ( 1) C 1 - C 2 ( 50.02%) 0.7073* C 1 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0002 0.5135 -0.0071 0.0003 0.8365 0.0034 -0.1561 0.0078 0.1070 -0.0118 -0.0062 0.0056 -0.0007 0.0177 -0.0101 ( 49.98%) 0.7070* C 2 s( 31.51%)p 2.17( 68.46%)d 0.00( 0.03%) 0.0001 0.5612 0.0108 -0.0013 -0.8113 0.0252 0.1389 0.0021 -0.0798 -0.0079 -0.0051 0.0029 -0.0022 0.0154 -0.0077 2. (1.97079) BD ( 1) C 1 - C 13 ( 51.29%) 0.7162* C 1 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0001 0.5118 -0.0071 0.0003 -0.2942 -0.0033 0.5261 0.0127 0.6115 0.0015 -0.0070 -0.0083 0.0166 -0.0050 0.0064 ( 48.71%) 0.6979* C 13 s( 32.67%)p 2.06( 67.29%)d 0.00( 0.04%) 0.0002 0.5715 0.0093 0.0016 0.2757 -0.0010 -0.5118 0.0005 -0.5788 0.0054 -0.0084 -0.0080 0.0136 -0.0061 0.0062 3. (1.95996) BD ( 1) C 1 - C 18 ( 50.74%) 0.7123* C 1 s( 25.15%)p 2.97( 74.81%)d 0.00( 0.04%) 0.0002 0.5015 -0.0038 0.0007 -0.4465 0.0005 -0.7406 -0.0032 0.0029 -0.0180 0.0144 -0.0007 -0.0012 -0.0083 -0.0096 ( 49.26%) 0.7019* C 18 s( 26.45%)p 2.78( 73.51%)d 0.00( 0.04%) 0.0004 0.5143 -0.0039 0.0016 0.4287 0.0025 0.7422 -0.0028 0.0179 -0.0019 0.0143 -0.0001 0.0002 -0.0091 -0.0098 4. (1.97391) BD ( 1) C 1 - H 26 ( 62.35%) 0.7896* C 1 s( 22.30%)p 3.48( 77.64%)d 0.00( 0.07%) 0.0003 -0.4720 -0.0140 0.0008 0.1168 0.0008 -0.3864 0.0079 0.7831 -0.0130 0.0026 -0.0048 0.0176 0.0040 -0.0172 ( 37.65%) 0.6136* H 26 s(100.00%) -1.0000 -0.0037 5. (1.97518) BD ( 1) C 2 - C 3 ( 50.84%) 0.7130* C 2 s( 34.57%)p 1.89( 65.39%)d 0.00( 0.04%) -0.0001 0.5879 -0.0069 0.0008 0.5037 -0.0041 0.2277 0.0089 -0.5899 -0.0158 0.0053 -0.0151 -0.0067 0.0066 0.0049 ( 49.16%) 0.7012* C 3 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) 0.0000 0.5953 -0.0048 0.0023 -0.5274 -0.0208 -0.2121 0.0055 0.5671 -0.0049 0.0055 -0.0150 -0.0083 0.0061 0.0063 6. (1.65305) BD ( 2) C 2 - C 3 ( 49.19%) 0.7014* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0003 -0.0029 0.0001 0.1098 -0.0007 0.8918 -0.0036 0.4384 -0.0025 0.0170 0.0073 -0.0063 0.0010 -0.0059 ( 50.81%) 0.7128* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0003 -0.0012 -0.0003 0.1127 -0.0013 0.8914 -0.0058 0.4384 -0.0023 -0.0038 0.0005 0.0117 0.0070 0.0133 7. (1.97434) BD ( 1) C 2 - C 7 ( 50.67%) 0.7119* C 2 s( 33.89%)p 1.95( 66.07%)d 0.00( 0.04%) -0.0002 0.5822 -0.0056 0.0007 0.2737 -0.0055 -0.3645 -0.0058 0.6728 0.0143 -0.0058 0.0098 -0.0128 0.0002 0.0095 ( 49.33%) 0.7023* C 7 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0000 0.5937 -0.0036 0.0026 -0.3093 -0.0185 0.3565 0.0024 -0.6512 0.0011 -0.0053 0.0089 -0.0135 0.0002 0.0104 8. (1.97948) BD ( 1) C 3 - C 4 ( 50.23%) 0.7087* C 3 s( 35.42%)p 1.82( 64.54%)d 0.00( 0.04%) -0.0001 0.5951 -0.0106 -0.0002 0.7896 0.0202 -0.1298 0.0112 0.0615 -0.0283 -0.0065 0.0047 -0.0020 0.0157 -0.0086 ( 49.77%) 0.7055* C 4 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) -0.0000 0.5935 -0.0077 0.0008 -0.7853 -0.0104 0.1436 0.0163 -0.0934 -0.0305 -0.0050 0.0011 -0.0015 0.0171 -0.0091 9. (1.98208) BD ( 1) C 3 - H 12 ( 61.72%) 0.7856* C 3 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.05%) 0.0004 -0.5393 -0.0122 0.0017 0.2900 -0.0120 -0.3780 0.0051 0.6937 -0.0084 0.0063 -0.0112 0.0151 0.0009 -0.0120 ( 38.28%) 0.6187* H 12 s(100.00%) -1.0000 -0.0018 10. (1.98066) BD ( 1) C 4 - C 5 ( 50.05%) 0.7074* C 4 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.04%) -0.0000 0.5938 -0.0079 0.0006 0.3051 0.0361 -0.3579 -0.0054 0.6515 0.0019 -0.0047 0.0081 -0.0135 -0.0006 0.0109 ( 49.95%) 0.7068* C 5 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) -0.0000 0.5929 -0.0078 0.0007 -0.2627 0.0241 0.3595 0.0096 -0.6697 -0.0257 -0.0062 0.0106 -0.0128 0.0008 0.0091 11. (1.66755) BD ( 2) C 4 - C 5 ( 49.58%) 0.7042* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0003 -0.0002 -0.0000 0.1114 -0.0014 0.8920 -0.0115 0.4375 -0.0056 -0.0038 0.0006 0.0123 0.0072 0.0136 ( 50.42%) 0.7100* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0002 -0.0001 0.1109 -0.0016 0.8927 -0.0122 0.4362 -0.0061 -0.0131 -0.0079 -0.0061 -0.0079 -0.0078 12. (1.98280) BD ( 1) C 4 - H 11 ( 61.88%) 0.7866* C 4 s( 29.47%)p 2.39( 70.47%)d 0.00( 0.05%) -0.0003 0.5427 0.0125 -0.0012 0.5252 -0.0091 0.2341 -0.0044 -0.6114 0.0114 0.0067 -0.0179 -0.0086 0.0067 0.0070 ( 38.12%) 0.6174* H 11 s(100.00%) 1.0000 0.0014 13. (1.98072) BD ( 1) C 5 - C 6 ( 49.94%) 0.7067* C 5 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0001 0.5924 -0.0076 0.0007 -0.4923 0.0141 -0.2292 -0.0161 0.5936 0.0294 0.0054 -0.0156 -0.0069 0.0078 0.0044 ( 50.06%) 0.7076* C 6 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) -0.0000 0.5935 -0.0077 0.0007 0.5265 0.0353 0.2121 -0.0071 -0.5690 0.0055 0.0053 -0.0147 -0.0083 0.0055 0.0069 14. (1.98309) BD ( 1) C 5 - H 10 ( 61.87%) 0.7866* C 5 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) -0.0003 0.5449 0.0123 -0.0011 0.8215 -0.0144 -0.1429 0.0026 0.0829 -0.0015 -0.0067 0.0037 -0.0013 0.0188 -0.0107 ( 38.13%) 0.6175* H 10 s(100.00%) 1.0000 0.0014 15. (1.97955) BD ( 1) C 6 - C 7 ( 49.71%) 0.7050* C 6 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0000 0.5939 -0.0084 0.0007 -0.7903 -0.0212 0.1296 -0.0108 -0.0644 0.0276 -0.0066 0.0048 -0.0023 0.0161 -0.0084 ( 50.29%) 0.7092* C 7 s( 35.57%)p 1.81( 64.39%)d 0.00( 0.04%) -0.0001 0.5963 -0.0115 -0.0000 0.7833 0.0103 -0.1429 -0.0162 0.0931 0.0303 -0.0048 0.0011 -0.0012 0.0165 -0.0089 16. (1.67591) BD ( 2) C 6 - C 7 ( 49.45%) 0.7032* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0002 -0.0002 -0.0000 0.1111 -0.0013 0.8929 -0.0103 0.4358 -0.0051 -0.0132 -0.0080 -0.0063 -0.0079 -0.0079 ( 50.55%) 0.7110* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0004 -0.0009 -0.0002 0.1113 -0.0010 0.8930 -0.0062 0.4357 -0.0032 0.0160 0.0069 -0.0057 0.0010 -0.0051 17. (1.98299) BD ( 1) C 6 - H 9 ( 61.87%) 0.7866* C 6 s( 29.46%)p 2.39( 70.49%)d 0.00( 0.05%) -0.0003 0.5426 0.0128 -0.0011 0.2893 -0.0046 -0.3745 0.0070 0.6933 -0.0130 -0.0061 0.0110 -0.0152 -0.0010 0.0121 ( 38.13%) 0.6175* H 9 s(100.00%) 1.0000 0.0014 18. (1.98178) BD ( 1) C 7 - H 8 ( 61.64%) 0.7851* C 7 s( 29.13%)p 2.43( 70.81%)d 0.00( 0.05%) 0.0004 -0.5396 -0.0120 0.0020 0.5262 -0.0150 0.2335 -0.0004 -0.6136 0.0038 -0.0066 0.0179 0.0088 -0.0069 -0.0071 ( 38.36%) 0.6193* H 8 s(100.00%) -1.0000 -0.0018 19. (1.98953) BD ( 1) C 13 - C 14 ( 50.97%) 0.7139* C 13 s( 39.24%)p 1.55( 60.73%)d 0.00( 0.03%) 0.0000 0.6258 -0.0269 0.0010 -0.2485 -0.0171 0.7239 0.0360 -0.1407 0.0118 -0.0098 0.0021 -0.0062 -0.0122 -0.0075 ( 49.03%) 0.7002* C 14 s( 39.65%)p 1.52( 60.31%)d 0.00( 0.04%) 0.0002 0.6294 -0.0189 0.0002 0.3154 0.0103 -0.6956 -0.0304 0.1363 0.0128 -0.0132 0.0016 -0.0046 -0.0123 -0.0079 20. (1.97865) BD ( 2) C 13 - C 14 ( 49.03%) 0.7002* C 13 s( 0.05%)p99.99( 99.88%)d 1.41( 0.07%) 0.0001 -0.0224 0.0005 0.0000 0.9271 -0.0236 0.3577 -0.0106 0.1031 -0.0034 0.0189 -0.0057 0.0007 -0.0178 -0.0008 ( 50.97%) 0.7139* C 14 s( 0.05%)p99.99( 99.88%)d 1.35( 0.07%) -0.0000 -0.0224 0.0007 0.0000 0.9065 -0.0279 0.4092 -0.0107 0.0935 -0.0033 -0.0176 0.0051 -0.0005 0.0183 0.0010 21. (1.97812) BD ( 1) C 13 - H 17 ( 61.26%) 0.7827* C 13 s( 28.00%)p 2.57( 71.94%)d 0.00( 0.06%) -0.0004 0.5289 0.0160 -0.0023 0.0361 -0.0045 -0.2901 0.0111 0.7961 -0.0044 -0.0017 0.0015 -0.0135 -0.0034 0.0209 ( 38.74%) 0.6224* H 17 s(100.00%) 1.0000 0.0023 22. (1.98611) BD ( 1) C 14 - H 15 ( 60.54%) 0.7781* C 14 s( 29.97%)p 2.34( 69.97%)d 0.00( 0.06%) -0.0003 0.5473 0.0095 0.0004 -0.0513 -0.0087 0.3198 0.0193 -0.7710 0.0059 -0.0018 0.0015 -0.0136 -0.0036 0.0201 ( 39.46%) 0.6282* H 15 s(100.00%) 1.0000 0.0021 23. (1.98546) BD ( 1) C 14 - H 16 ( 60.96%) 0.7808* C 14 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%) -0.0003 0.5507 0.0068 -0.0005 -0.2728 -0.0034 0.4941 0.0108 0.6143 -0.0117 -0.0082 -0.0101 0.0173 -0.0054 0.0097 ( 39.04%) 0.6248* H 16 s(100.00%) 1.0000 0.0012 24. (1.98140) BD ( 1) C 18 - C 19 ( 50.79%) 0.7127* C 18 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.05%) 0.0002 0.5269 -0.0138 0.0008 -0.8209 -0.0091 0.1137 -0.0097 -0.1862 -0.0102 -0.0050 0.0080 -0.0009 0.0172 -0.0087 ( 49.21%) 0.7015* C 19 s( 32.93%)p 2.04( 67.03%)d 0.00( 0.04%) 0.0000 0.5738 0.0034 0.0011 0.7907 0.0044 -0.0980 -0.0052 0.1882 -0.0105 -0.0037 0.0073 -0.0030 0.0160 -0.0070 25. (1.96973) BD ( 1) C 18 - H 24 ( 62.52%) 0.7907* C 18 s( 22.59%)p 3.42( 77.35%)d 0.00( 0.07%) 0.0001 -0.4752 -0.0071 0.0011 -0.3678 0.0058 0.5270 0.0115 0.6001 -0.0156 0.0107 0.0123 -0.0184 0.0041 -0.0063 ( 37.48%) 0.6122* H 24 s(100.00%) -1.0000 -0.0025 26. (1.98107) BD ( 1) C 18 - H 25 ( 61.78%) 0.7860* C 18 s( 23.18%)p 3.31( 76.76%)d 0.00( 0.06%) 0.0002 -0.4814 -0.0069 0.0008 -0.0777 -0.0049 0.3970 0.0127 -0.7769 0.0122 0.0018 -0.0030 0.0179 0.0043 -0.0172 ( 38.22%) 0.6182* H 25 s(100.00%) -1.0000 -0.0026 27. (1.99032) BD ( 1) C 19 - C 20 ( 50.86%) 0.7132* C 19 s( 38.97%)p 1.57( 60.99%)d 0.00( 0.03%) 0.0000 0.6238 -0.0233 0.0004 -0.5891 -0.0382 -0.1960 -0.0056 0.4722 0.0089 0.0066 -0.0143 -0.0061 0.0076 0.0010 ( 49.14%) 0.7010* C 20 s( 39.55%)p 1.53( 60.41%)d 0.00( 0.04%) 0.0002 0.6286 -0.0192 0.0000 0.5917 0.0225 0.3010 0.0113 -0.4027 -0.0252 0.0089 -0.0135 -0.0075 0.0095 -0.0015 28. (1.98014) BD ( 2) C 19 - C 20 ( 48.99%) 0.6999* C 19 s( 0.14%)p99.99( 99.79%)d 0.49( 0.07%) 0.0001 -0.0374 0.0046 0.0004 0.0288 -0.0012 0.8887 -0.0253 0.4543 -0.0144 -0.0178 -0.0089 0.0096 0.0076 0.0126 ( 51.01%) 0.7142* C 20 s( 0.15%)p99.99( 99.78%)d 0.45( 0.07%) -0.0000 -0.0385 0.0009 -0.0002 -0.0503 -0.0008 0.8583 -0.0283 0.5076 -0.0136 0.0166 0.0106 -0.0085 -0.0080 -0.0120 29. (1.97849) BD ( 1) C 19 - H 23 ( 61.17%) 0.7821* C 19 s( 27.94%)p 2.58( 72.00%)d 0.00( 0.06%) 0.0004 -0.5283 -0.0186 0.0013 0.1598 0.0042 -0.4007 0.0066 0.7306 -0.0092 0.0038 -0.0070 0.0183 0.0029 -0.0151 ( 38.83%) 0.6231* H 23 s(100.00%) -1.0000 -0.0024 30. (1.98599) BD ( 1) C 20 - H 21 ( 60.90%) 0.7804* C 20 s( 30.33%)p 2.29( 69.61%)d 0.00( 0.06%) 0.0003 -0.5507 -0.0070 0.0004 0.7950 0.0043 -0.1120 0.0072 0.2264 -0.0137 0.0057 -0.0119 0.0031 -0.0187 0.0081 ( 39.10%) 0.6253* H 21 s(100.00%) -1.0000 -0.0012 31. (1.98636) BD ( 1) C 20 - H 22 ( 60.52%) 0.7780* C 20 s( 29.97%)p 2.34( 69.97%)d 0.00( 0.06%) -0.0003 0.5473 0.0097 0.0004 0.1166 -0.0204 -0.3981 -0.0028 0.7261 0.0048 -0.0034 0.0062 -0.0182 -0.0028 0.0148 ( 39.48%) 0.6283* H 22 s(100.00%) 1.0000 0.0021 32. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 33. (1.99900) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -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 34. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 35. (1.99910) CR ( 1) C 4 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 36. (1.99909) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 37. (1.99910) CR ( 1) C 6 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 38. (1.99902) CR ( 1) C 7 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 39. (1.99908) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0004 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 40. (1.99908) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0003 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 41. (1.99925) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0005 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 42. (1.99911) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 43. (1.99910) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 -0.0000 -0.0001 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 44. (0.00725) RY*( 1) C 1 s( 2.32%)p40.64( 94.14%)d 1.53( 3.54%) -0.0000 0.0095 0.1509 0.0178 0.0066 0.0162 -0.0166 -0.5764 0.0238 0.7797 -0.0134 0.0784 -0.1071 -0.0050 0.1326 45. (0.00307) RY*( 2) C 1 s( 1.48%)p64.34( 95.22%)d 2.23( 3.30%) 0.0000 -0.0004 0.1209 0.0138 0.0015 0.7932 0.0090 -0.4377 0.0043 -0.3623 0.0116 -0.1162 0.0619 -0.0592 0.1097 46. (0.00147) RY*( 3) C 1 s( 0.01%)p 1.00( 86.19%)d 0.16( 13.81%) -0.0000 0.0003 0.0026 0.0068 -0.0024 0.5350 -0.0121 0.6203 -0.0006 0.4368 -0.1803 -0.1724 -0.2363 -0.1307 -0.0540 47. (0.00058) RY*( 4) C 1 s( 0.55%)p 6.54( 3.58%)d99.99( 95.87%) -0.0000 -0.0004 0.0734 -0.0090 -0.0127 -0.1223 -0.0081 -0.1210 -0.0014 -0.0773 -0.6522 -0.4941 -0.1577 0.5138 -0.0208 48. (0.00049) RY*( 5) C 1 s( 0.02%)p81.14( 1.28%)d99.99( 98.70%) -0.0000 -0.0003 0.0041 0.0119 -0.0082 0.0929 0.0102 0.0614 0.0084 0.0135 0.6435 -0.0957 -0.3833 0.6456 0.0061 49. (0.00038) RY*( 6) C 1 s( 82.85%)p 0.07( 5.43%)d 0.14( 11.72%) -0.0000 0.0007 0.9097 -0.0313 0.0084 -0.1615 -0.0029 0.0994 0.0179 -0.1340 0.0732 -0.0740 -0.2389 -0.2150 0.0552 50. (0.00010) RY*( 7) C 1 s( 11.55%)p 0.50( 5.83%)d 7.15( 82.62%) -0.0000 0.0008 0.3352 0.0560 -0.0157 0.1800 -0.0009 0.1382 -0.0058 0.0806 -0.1739 0.5533 0.4460 0.4785 -0.2489 51. (0.00007) RY*( 8) C 1 s( 1.13%)p 4.81( 5.44%)d82.64( 93.43%) 52. (0.00003) RY*( 9) C 1 s( 37.61%)p 0.04( 1.63%)d 1.62( 60.76%) 53. (0.00001) RY*(10) C 1 s( 62.47%)p 0.02( 1.48%)d 0.58( 36.05%) 54. (0.00546) RY*( 1) C 2 s( 1.53%)p60.58( 92.58%)d 3.85( 5.89%) -0.0000 0.0094 0.1232 -0.0032 -0.0258 -0.9547 0.0052 0.0595 -0.0036 0.1003 0.0822 -0.1092 -0.0450 -0.1358 0.1404 55. (0.00427) RY*( 2) C 2 s( 1.02%)p92.50( 94.31%)d 4.58( 4.67%) -0.0000 -0.0057 0.1008 -0.0003 0.0012 -0.0344 -0.0078 0.5288 0.0174 -0.8136 -0.0893 0.1366 -0.0682 -0.0920 0.0835 56. (0.00282) RY*( 3) C 2 s( 0.31%)p99.99( 90.37%)d30.13( 9.32%) 0.0000 -0.0005 0.0555 0.0043 0.0024 0.1101 0.0099 0.7878 0.0024 0.5204 -0.2614 -0.1465 0.0387 -0.0438 0.0037 57. (0.00075) RY*( 4) C 2 s( 94.89%)p 0.02( 2.28%)d 0.03( 2.83%) 0.0000 -0.0004 0.9735 0.0357 0.0165 0.1230 -0.0024 -0.0709 0.0003 0.0489 0.1229 -0.0036 -0.0770 0.0567 -0.0633 58. (0.00064) RY*( 5) C 2 s( 0.95%)p 0.77( 0.73%)d99.99( 98.32%) 0.0000 0.0002 0.0973 0.0031 0.0029 0.0039 0.0099 -0.0784 0.0049 -0.0324 -0.2391 0.0077 0.6097 0.3360 0.6643 59. (0.00022) RY*( 6) C 2 s( 0.80%)p 5.87( 4.72%)d99.99( 94.48%) -0.0000 0.0004 -0.0282 0.0851 0.0003 -0.0076 -0.0095 0.0633 0.0228 -0.2061 0.2214 -0.7981 0.3135 0.2414 -0.3197 60. (0.00013) RY*( 7) C 2 s( 1.01%)p 8.81( 8.89%)d89.27( 90.10%) 0.0000 0.0025 0.1002 0.0066 0.0042 -0.0387 0.0140 -0.2778 0.0031 -0.1000 -0.8366 -0.2571 -0.0075 -0.3189 -0.1824 61. (0.00007) RY*( 8) C 2 s( 16.94%)p 0.23( 3.93%)d 4.67( 79.13%) 62. (0.00005) RY*( 9) C 2 s( 49.46%)p 0.04( 2.06%)d 0.98( 48.49%) 63. (0.00002) RY*(10) C 2 s( 33.12%)p 0.01( 0.26%)d 2.01( 66.62%) 64. (0.00505) RY*( 1) C 3 s( 0.18%)p99.99( 92.62%)d39.62( 7.20%) -0.0000 -0.0116 0.0398 0.0098 -0.0138 -0.3527 0.0130 0.4262 -0.0223 -0.7870 0.0625 -0.1641 0.1107 0.1066 -0.1323 65. (0.00238) RY*( 2) C 3 s( 0.02%)p99.99( 97.35%)d99.99( 2.63%) 0.0000 0.0115 -0.0018 -0.0075 0.0269 -0.9088 0.0018 -0.0657 -0.0122 0.3774 -0.0658 0.0865 0.0308 0.0769 -0.0873 66. (0.00064) RY*( 3) C 3 s( 0.01%)p 1.00( 16.18%)d 5.18( 83.82%) -0.0000 -0.0003 -0.0007 0.0073 -0.0008 0.0486 -0.0071 0.3600 -0.0035 0.1725 -0.7324 -0.3176 0.3174 -0.0023 0.3163 67. (0.00047) RY*( 4) C 3 s( 0.04%)p99.99( 76.60%)d99.99( 23.36%) 0.0000 -0.0002 0.0176 0.0075 0.0010 0.1003 0.0047 0.7809 0.0025 0.3824 0.4139 0.2089 0.0198 0.1299 0.0367 68. (0.00026) RY*( 5) C 3 s( 96.54%)p 0.00( 0.12%)d 0.03( 3.34%) 0.0000 0.0033 0.9742 0.1277 0.0134 -0.0226 -0.0069 -0.0165 0.0131 0.0071 0.0168 0.0091 -0.0463 -0.1359 0.1113 69. (0.00009) RY*( 6) C 3 s( 2.22%)p 1.09( 2.42%)d43.03( 95.37%) 70. (0.00005) RY*( 7) C 3 s( 59.04%)p 0.01( 0.43%)d 0.69( 40.53%) 71. (0.00001) RY*( 8) C 3 s( 27.08%)p 0.10( 2.81%)d 2.59( 70.11%) 72. (0.00001) RY*( 9) C 3 s( 9.82%)p 0.49( 4.82%)d 8.69( 85.36%) 73. (0.00001) RY*(10) C 3 s( 5.10%)p 1.33( 6.78%)d17.27( 88.12%) 74. (0.00483) RY*( 1) C 4 s( 0.31%)p99.99( 92.32%)d23.72( 7.36%) -0.0000 -0.0133 0.0520 0.0149 0.0208 0.5912 0.0086 0.2721 -0.0228 -0.7062 -0.1155 0.2353 0.0254 -0.0003 -0.0655 75. (0.00293) RY*( 2) C 4 s( 0.22%)p99.99( 98.34%)d 6.62( 1.45%) -0.0000 -0.0008 0.0463 0.0061 -0.0311 0.7691 0.0140 -0.3527 -0.0209 0.5157 -0.0040 -0.0178 0.0513 0.0683 -0.0827 76. (0.00064) RY*( 3) C 4 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0025 0.0015 -0.0011 -0.0032 -0.0094 -0.0169 -0.0045 -0.0091 0.6378 0.3921 0.3263 0.4060 0.4095 77. (0.00041) RY*( 4) C 4 s( 0.03%)p99.99( 89.13%)d99.99( 10.84%) 0.0000 0.0001 0.0166 0.0025 -0.0008 -0.1088 -0.0058 -0.8410 -0.0025 -0.4148 0.1867 0.0565 -0.1791 -0.0625 -0.1854 78. (0.00026) RY*( 5) C 4 s( 97.68%)p 0.00( 0.27%)d 0.02( 2.05%) 0.0000 0.0024 0.9830 0.1022 -0.0109 -0.0412 -0.0058 0.0248 0.0153 -0.0054 0.0582 -0.1222 -0.0002 -0.0210 0.0415 79. (0.00010) RY*( 6) C 4 s( 0.06%)p23.95( 1.49%)d99.99( 98.45%) 0.0000 0.0008 0.0038 0.0246 0.0204 -0.0936 -0.0092 0.0430 0.0138 -0.0600 0.0010 -0.2280 0.4231 0.5531 -0.6690 80. (0.00005) RY*( 7) C 4 s( 53.33%)p 0.01( 0.33%)d 0.87( 46.34%) 81. (0.00001) RY*( 8) C 4 s( 7.53%)p 0.97( 7.31%)d11.30( 85.16%) 82. (0.00001) RY*( 9) C 4 s( 37.94%)p 0.02( 0.81%)d 1.61( 61.26%) 83. (0.00000) RY*(10) C 4 s( 2.94%)p 3.43( 10.09%)d29.60( 86.97%) 84. (0.00469) RY*( 1) C 5 s( 0.43%)p99.99( 91.78%)d17.94( 7.79%) -0.0000 -0.0128 0.0626 0.0162 0.0305 0.9396 -0.0053 -0.1609 0.0033 0.0900 0.0711 -0.0653 -0.0765 -0.1714 0.1826 85. (0.00270) RY*( 2) C 5 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) -0.0000 0.0001 0.0016 -0.0003 0.0067 -0.1562 0.0170 -0.4144 -0.0363 0.8874 -0.0465 0.1046 -0.0226 -0.0281 0.0202 86. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 4.09%)d23.44( 95.91%) -0.0000 0.0000 0.0001 0.0001 0.0009 -0.0224 0.0069 -0.1797 0.0035 -0.0898 -0.1293 0.0584 0.6026 0.3636 0.6660 87. (0.00048) RY*( 4) C 5 s( 0.00%)p 1.00( 86.21%)d 0.16( 13.79%) -0.0000 -0.0001 0.0045 0.0026 0.0009 0.1029 0.0084 0.8291 0.0041 0.4049 -0.3014 -0.1274 0.1267 -0.0032 0.1214 88. (0.00022) RY*( 5) C 5 s( 96.55%)p 0.00( 0.06%)d 0.04( 3.39%) 0.0000 0.0025 0.9764 0.1104 -0.0195 -0.0131 0.0036 -0.0009 -0.0019 -0.0043 -0.0365 0.0473 0.0818 0.0808 -0.1308 89. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.53%)d64.43( 98.47%) 0.0000 -0.0001 -0.0012 0.0025 -0.0044 0.0212 -0.0111 0.0502 0.0238 -0.1077 -0.3792 0.8547 -0.1923 -0.2265 0.1488 90. (0.00005) RY*( 7) C 5 s( 54.59%)p 0.00( 0.15%)d 0.83( 45.26%) 91. (0.00001) RY*( 8) C 5 s( 40.21%)p 0.06( 2.50%)d 1.43( 57.30%) 92. (0.00001) RY*( 9) C 5 s( 8.02%)p 0.72( 5.78%)d10.74( 86.20%) 93. (0.00000) RY*(10) C 5 s( 0.23%)p41.44( 9.53%)d99.99( 90.24%) 94. (0.00493) RY*( 1) C 6 s( 0.27%)p99.99( 92.51%)d26.55( 7.21%) -0.0000 -0.0133 0.0484 0.0142 0.0129 0.2936 -0.0142 -0.4311 0.0261 0.8075 0.0624 -0.1651 0.1124 0.1040 -0.1324 95. (0.00298) RY*( 2) C 6 s( 0.40%)p99.99( 98.14%)d 3.68( 1.46%) -0.0000 -0.0008 0.0627 0.0068 -0.0374 0.9335 -0.0023 0.0400 0.0141 -0.3267 -0.0428 0.0682 0.0341 0.0459 -0.0698 96. (0.00067) RY*( 3) C 6 s( 0.00%)p 1.00( 8.74%)d10.44( 91.26%) 0.0000 -0.0000 0.0006 0.0007 -0.0009 0.0337 -0.0069 0.2642 -0.0033 0.1281 -0.8172 -0.3667 0.2423 -0.0776 0.2134 97. (0.00042) RY*( 4) C 6 s( 0.02%)p99.99( 80.97%)d99.99( 19.01%) 0.0000 0.0001 0.0131 0.0007 -0.0009 -0.1035 -0.0072 -0.8035 -0.0038 -0.3915 -0.1724 -0.0337 0.2580 0.1217 0.2791 98. (0.00028) RY*( 5) C 6 s( 97.64%)p 0.00( 0.40%)d 0.02( 1.97%) 0.0000 0.0025 0.9838 0.0927 -0.0056 -0.0567 0.0092 0.0134 -0.0168 0.0130 -0.0144 0.0670 -0.0545 -0.0807 0.0741 99. (0.00010) RY*( 6) C 6 s( 0.10%)p15.36( 1.52%)d99.99( 98.38%) 0.0000 0.0011 0.0189 0.0251 0.0245 -0.1134 0.0015 -0.0050 -0.0094 0.0401 -0.3832 0.6445 0.2382 0.3129 -0.5167 100. (0.00005) RY*( 7) C 6 s( 52.49%)p 0.01( 0.33%)d 0.90( 47.18%) 101. (0.00000) RY*( 8) C 6 s( 3.95%)p 1.95( 7.69%)d22.38( 88.36%) 102. (0.00001) RY*( 9) C 6 s( 43.77%)p 0.04( 1.64%)d 1.25( 54.59%) 103. (0.00001) RY*(10) C 6 s( 1.40%)p 5.84( 8.20%)d64.38( 90.39%) 104. (0.00467) RY*( 1) C 7 s( 0.09%)p99.99( 92.40%)d86.50( 7.51%) 0.0000 -0.0109 0.0268 0.0057 -0.0216 -0.5829 -0.0054 -0.2740 0.0167 0.7130 -0.1159 0.2395 0.0226 -0.0029 -0.0615 105. (0.00248) RY*( 2) C 7 s( 0.22%)p99.99( 97.37%)d11.07( 2.41%) -0.0000 -0.0134 0.0405 0.0189 -0.0188 0.7752 0.0108 -0.3439 -0.0170 0.5038 0.0131 0.0248 -0.0538 -0.0973 0.1048 106. (0.00061) RY*( 3) C 7 s( 0.14%)p16.28( 2.22%)d99.99( 97.64%) -0.0000 0.0001 0.0368 0.0036 -0.0004 0.0151 -0.0080 0.1351 -0.0042 0.0608 0.6600 0.3968 0.3016 0.3948 0.3695 107. (0.00050) RY*( 4) C 7 s( 0.13%)p99.99( 92.58%)d56.96( 7.29%) -0.0000 -0.0004 0.0337 0.0119 0.0017 0.1066 0.0040 0.8603 0.0020 0.4174 0.0319 -0.0173 -0.1728 -0.1068 -0.1742 108. (0.00028) RY*( 5) C 7 s( 99.07%)p 0.00( 0.44%)d 0.01( 0.50%) -0.0000 0.0036 0.9877 0.1232 0.0166 -0.0329 0.0029 -0.0113 -0.0073 -0.0530 -0.0091 -0.0443 0.0008 -0.0466 0.0277 109. (0.00010) RY*( 6) C 7 s( 3.29%)p 0.67( 2.18%)d28.78( 94.53%) 110. (0.00005) RY*( 7) C 7 s( 59.36%)p 0.02( 1.06%)d 0.67( 39.58%) 111. (0.00003) RY*( 8) C 7 s( 0.08%)p63.96( 5.21%)d99.99( 94.71%) 112. (0.00003) RY*( 9) C 7 s( 1.06%)p 5.69( 6.03%)d87.61( 92.91%) 113. (0.00001) RY*(10) C 7 s( 36.63%)p 0.02( 0.62%)d 1.71( 62.75%) 114. (0.00100) RY*( 1) H 8 s(100.00%) -0.0018 1.0000 115. (0.00088) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 116. (0.00084) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 117. (0.00088) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 118. (0.00104) RY*( 1) H 12 s(100.00%) -0.0018 1.0000 119. (0.00400) RY*( 1) C 13 s( 2.14%)p41.09( 87.91%)d 4.65( 9.95%) -0.0000 -0.0011 0.1459 0.0108 0.0035 0.1093 0.0070 0.3242 -0.0169 -0.8727 0.0549 0.0495 -0.2261 0.0812 0.1906 120. (0.00323) RY*( 2) C 13 s( 1.12%)p86.63( 96.61%)d 2.04( 2.28%) -0.0000 0.0318 0.0909 -0.0432 -0.0160 0.1893 0.0227 -0.9197 -0.0024 -0.2892 0.0341 0.0751 -0.0952 -0.0659 -0.0507 121. (0.00250) RY*( 3) C 13 s( 1.45%)p60.11( 87.06%)d 7.94( 11.50%) 0.0000 0.0077 0.1198 -0.0084 0.0250 0.9072 0.0201 0.1174 0.0044 0.1809 -0.2141 -0.1150 -0.0537 0.2244 -0.0515 122. (0.00102) RY*( 4) C 13 s( 92.25%)p 0.04( 3.39%)d 0.05( 4.36%) 0.0000 -0.0017 0.9591 0.0511 -0.0146 -0.1050 0.0257 0.0159 -0.0099 0.1471 0.0600 -0.0118 0.1095 -0.1060 0.1290 123. (0.00015) RY*( 5) C 13 s( 13.85%)p 0.18( 2.44%)d 6.04( 83.70%) -0.0000 0.0021 0.1301 0.3487 0.0063 -0.0773 -0.0135 0.0881 0.0078 -0.1021 -0.2232 0.1587 -0.1815 -0.0776 -0.8503 124. (0.00006) RY*( 6) C 13 s( 0.55%)p20.01( 10.99%)d99.99( 88.46%) 125. (0.00003) RY*( 7) C 13 s( 1.16%)p 2.89( 3.36%)d82.15( 95.48%) 126. (0.00003) RY*( 8) C 13 s( 21.65%)p 0.25( 5.36%)d 3.37( 72.99%) 127. (0.00001) RY*( 9) C 13 s( 0.24%)p 0.18( 0.04%)d99.99( 99.72%) 128. (0.00001) RY*(10) C 13 s( 65.64%)p 0.05( 3.02%)d 0.48( 31.35%) 129. (0.00389) RY*( 1) C 14 s( 0.08%)p99.99( 92.42%)d90.81( 7.50%) -0.0000 -0.0039 0.0273 0.0081 -0.0043 -0.1680 0.0049 0.1533 0.0192 0.9338 0.0559 0.0876 -0.2358 0.0218 0.0901 130. (0.00126) RY*( 2) C 14 s( 19.98%)p 3.99( 79.62%)d 0.02( 0.40%) -0.0000 0.0039 0.4467 -0.0162 0.0170 -0.2994 -0.0423 0.8110 0.0136 -0.2158 0.0007 0.0106 -0.0415 -0.0041 0.0467 131. (0.00016) RY*( 3) C 14 s( 0.91%)p99.99( 95.23%)d 4.26( 3.87%) 0.0000 0.0009 0.0888 0.0347 0.0227 0.9153 0.0106 0.3196 0.0025 0.1077 -0.0994 -0.0537 -0.0523 0.1465 -0.0413 132. (0.00003) RY*( 4) C 14 s( 59.60%)p 0.16( 9.43%)d 0.52( 30.97%) 133. (0.00002) RY*( 5) C 14 s( 4.23%)p 1.12( 4.75%)d21.54( 91.03%) 134. (0.00000) RY*( 6) C 14 s( 0.44%)p 4.33( 1.90%)d99.99( 97.66%) 135. (0.00000) RY*( 7) C 14 s( 1.45%)p 0.73( 1.06%)d67.45( 97.49%) 136. (0.00000) RY*( 8) C 14 s( 86.87%)p 0.03( 2.85%)d 0.12( 10.28%) 137. (0.00000) RY*( 9) C 14 s( 0.90%)p 3.16( 2.86%)d99.99( 96.24%) 138. (0.00000) RY*(10) C 14 s( 25.55%)p 0.40( 10.12%)d 2.52( 64.32%) 139. (0.00095) RY*( 1) H 15 s(100.00%) -0.0021 1.0000 140. (0.00075) RY*( 1) H 16 s(100.00%) -0.0012 1.0000 141. (0.00120) RY*( 1) H 17 s(100.00%) -0.0023 1.0000 142. (0.00525) RY*( 1) C 18 s( 0.46%)p99.99( 95.37%)d 9.11( 4.18%) -0.0000 0.0001 0.0666 0.0122 0.0074 0.4997 -0.0057 0.1164 -0.0245 -0.8305 0.0031 0.0938 -0.1641 0.0021 0.0775 143. (0.00199) RY*( 2) C 18 s( 3.53%)p24.17( 85.32%)d 3.16( 11.15%) -0.0000 0.0007 0.1851 0.0320 0.0025 -0.7782 0.0031 0.3023 -0.0025 -0.3952 -0.1678 -0.0704 -0.0847 -0.2535 0.0835 144. (0.00096) RY*( 3) C 18 s( 0.87%)p87.09( 75.92%)d26.62( 23.21%) -0.0000 -0.0163 0.0916 -0.0084 0.0069 -0.2330 0.0032 -0.8099 -0.0078 -0.2210 0.1715 -0.2533 -0.3075 0.1912 -0.0860 145. (0.00067) RY*( 4) C 18 s( 61.32%)p 0.15( 8.98%)d 0.48( 29.69%) -0.0000 0.0008 0.7831 0.0035 -0.0146 0.2225 0.0202 -0.1177 0.0016 0.1608 -0.5067 -0.1563 0.0204 -0.1129 0.0506 146. (0.00028) RY*( 5) C 18 s( 24.79%)p 0.03( 0.82%)d 3.00( 74.38%) -0.0000 0.0014 0.4961 0.0430 -0.0088 -0.0596 -0.0071 -0.0471 -0.0080 0.0476 0.6468 0.5361 0.0831 -0.1729 0.0357 147. (0.00012) RY*( 6) C 18 s( 4.24%)p 1.41( 5.96%)d21.20( 89.81%) 0.0000 -0.0007 0.1402 0.1507 0.0178 -0.1664 -0.0006 0.0224 0.0149 -0.1756 -0.1482 0.2124 0.4916 0.7375 -0.2133 148. (0.00005) RY*( 7) C 18 s( 13.56%)p 1.28( 17.34%)d 5.10( 69.10%) 149. (0.00004) RY*( 8) C 18 s( 8.35%)p 1.08( 8.99%)d 9.90( 82.66%) 150. (0.00000) RY*( 9) C 18 s( 81.83%)p 0.02( 1.25%)d 0.21( 16.92%) 151. (0.00001) RY*(10) C 18 s( 1.05%)p 0.25( 0.27%)d93.70( 98.68%) 152. (0.00417) RY*( 1) C 19 s( 1.00%)p89.58( 89.47%)d 9.54( 9.53%) -0.0000 -0.0025 0.0992 0.0120 0.0062 0.2600 -0.0095 -0.4711 0.0159 0.7777 -0.0437 0.0636 -0.1415 -0.1721 0.1991 153. (0.00316) RY*( 2) C 19 s( 2.19%)p43.57( 95.62%)d 1.00( 2.19%) 0.0000 0.0254 0.1431 -0.0289 -0.0258 0.9104 0.0019 0.3297 0.0191 -0.1328 0.1222 -0.0589 -0.0264 -0.0438 0.0292 154. (0.00212) RY*( 3) C 19 s( 6.57%)p12.12( 79.60%)d 2.11( 13.83%) -0.0000 0.0013 0.2558 0.0140 -0.0161 0.1715 -0.0333 -0.7081 -0.0093 -0.5136 -0.3087 -0.2007 0.0423 0.0209 0.0227 155. (0.00049) RY*( 4) C 19 s( 80.18%)p 0.07( 5.33%)d 0.18( 14.49%) -0.0000 -0.0020 0.8947 0.0372 -0.0117 -0.1771 -0.0077 0.1453 0.0243 0.0038 0.0651 0.3616 -0.0779 0.0620 0.0072 156. (0.00012) RY*( 5) C 19 s( 20.84%)p 0.10( 2.14%)d 3.70( 77.02%) 0.0000 0.0016 0.2257 0.3969 0.0123 -0.1050 0.0057 -0.0358 -0.0067 0.0941 0.5170 -0.6618 0.2131 -0.1174 -0.0759 157. (0.00005) RY*( 6) C 19 s( 21.90%)p 0.40( 8.66%)d 3.17( 69.44%) 158. (0.00002) RY*( 7) C 19 s( 40.94%)p 0.22( 8.84%)d 1.23( 50.22%) 159. (0.00001) RY*( 8) C 19 s( 4.81%)p 0.68( 3.27%)d19.11( 91.92%) 160. (0.00002) RY*( 9) C 19 s( 0.50%)p 4.83( 2.42%)d99.99( 97.08%) 161. (0.00000) RY*(10) C 19 s( 21.08%)p 0.23( 4.84%)d 3.51( 74.08%) 162. (0.00378) RY*( 1) C 20 s( 0.18%)p99.99( 92.03%)d43.96( 7.79%) -0.0000 -0.0033 0.0409 0.0094 -0.0132 -0.6667 0.0063 0.3041 -0.0130 -0.6189 0.0122 -0.0307 -0.1155 -0.1720 0.1840 163. (0.00119) RY*( 2) C 20 s( 17.81%)p 4.59( 81.84%)d 0.02( 0.34%) -0.0000 0.0048 0.4213 -0.0251 0.0338 -0.6277 0.0182 -0.2833 -0.0292 0.5847 -0.0042 0.0183 -0.0424 -0.0119 0.0336 164. (0.00015) RY*( 3) C 20 s( 0.81%)p99.99( 93.99%)d 6.46( 5.21%) -0.0000 0.0016 0.0805 0.0398 0.0024 0.0076 -0.0229 -0.8566 -0.0125 -0.4533 -0.1894 -0.0880 0.0790 0.0078 -0.0464 165. (0.00001) RY*( 4) C 20 s( 99.78%)p 0.00( 0.22%)d 0.00( 0.01%) 166. (0.00002) RY*( 5) C 20 s( 72.88%)p 0.21( 15.39%)d 0.16( 11.73%) 167. (0.00000) RY*( 6) C 20 s( 6.87%)p 0.87( 6.00%)d12.68( 87.13%) 168. (0.00001) RY*( 7) C 20 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 169. (0.00001) RY*( 8) C 20 s( 0.03%)p64.43( 2.25%)d99.99( 97.71%) 170. (0.00001) RY*( 9) C 20 s( 0.02%)p99.99( 3.08%)d99.99( 96.90%) 171. (0.00000) RY*(10) C 20 s( 1.62%)p 2.78( 4.50%)d58.00( 93.88%) 172. (0.00073) RY*( 1) H 21 s(100.00%) -0.0012 1.0000 173. (0.00096) RY*( 1) H 22 s(100.00%) -0.0021 1.0000 174. (0.00127) RY*( 1) H 23 s(100.00%) -0.0024 1.0000 175. (0.00150) RY*( 1) H 24 s(100.00%) -0.0025 1.0000 176. (0.00155) RY*( 1) H 25 s(100.00%) -0.0026 1.0000 177. (0.00213) RY*( 1) H 26 s(100.00%) -0.0037 1.0000 178. (0.02945) BD*( 1) C 1 - C 2 ( 49.98%) 0.7070* C 1 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) -0.0002 -0.5135 0.0071 -0.0003 -0.8365 -0.0034 0.1561 -0.0078 -0.1070 0.0118 0.0062 -0.0056 0.0007 -0.0177 0.0101 ( 50.02%) -0.7073* C 2 s( 31.51%)p 2.17( 68.46%)d 0.00( 0.03%) -0.0001 -0.5612 -0.0108 0.0013 0.8113 -0.0252 -0.1389 -0.0021 0.0798 0.0079 0.0051 -0.0029 0.0022 -0.0154 0.0077 179. (0.02695) BD*( 1) C 1 - C 13 ( 48.71%) 0.6979* C 1 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) -0.0001 -0.5118 0.0071 -0.0003 0.2942 0.0033 -0.5261 -0.0127 -0.6115 -0.0015 0.0070 0.0083 -0.0166 0.0050 -0.0064 ( 51.29%) -0.7162* C 13 s( 32.67%)p 2.06( 67.29%)d 0.00( 0.04%) -0.0002 -0.5715 -0.0093 -0.0016 -0.2757 0.0010 0.5118 -0.0005 0.5788 -0.0054 0.0084 0.0080 -0.0136 0.0061 -0.0062 180. (0.03003) BD*( 1) C 1 - C 18 ( 49.26%) 0.7019* C 1 s( 25.15%)p 2.97( 74.81%)d 0.00( 0.04%) -0.0002 -0.5015 0.0038 -0.0007 0.4465 -0.0005 0.7406 0.0032 -0.0029 0.0180 -0.0144 0.0007 0.0012 0.0083 0.0096 ( 50.74%) -0.7123* C 18 s( 26.45%)p 2.78( 73.51%)d 0.00( 0.04%) -0.0004 -0.5143 0.0039 -0.0016 -0.4287 -0.0025 -0.7422 0.0028 -0.0179 0.0019 -0.0143 0.0001 -0.0002 0.0091 0.0098 181. (0.01760) BD*( 1) C 1 - H 26 ( 37.65%) 0.6136* C 1 s( 22.30%)p 3.48( 77.64%)d 0.00( 0.07%) -0.0003 0.4720 0.0140 -0.0008 -0.1168 -0.0008 0.3864 -0.0079 -0.7831 0.0130 -0.0026 0.0048 -0.0176 -0.0040 0.0172 ( 62.35%) -0.7896* H 26 s(100.00%) 1.0000 0.0037 182. (0.02128) BD*( 1) C 2 - C 3 ( 49.16%) 0.7012* C 2 s( 34.57%)p 1.89( 65.39%)d 0.00( 0.04%) 0.0001 -0.5879 0.0069 -0.0008 -0.5037 0.0041 -0.2277 -0.0089 0.5899 0.0158 -0.0053 0.0151 0.0067 -0.0066 -0.0049 ( 50.84%) -0.7130* C 3 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0000 -0.5953 0.0048 -0.0023 0.5274 0.0208 0.2121 -0.0055 -0.5671 0.0049 -0.0055 0.0150 0.0083 -0.0061 -0.0063 183. (0.33986) BD*( 2) C 2 - C 3 ( 50.81%) 0.7128* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0003 -0.0029 0.0001 0.1098 -0.0007 0.8918 -0.0036 0.4384 -0.0025 0.0170 0.0073 -0.0063 0.0010 -0.0059 ( 49.19%) -0.7014* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0003 -0.0012 -0.0003 0.1127 -0.0013 0.8914 -0.0058 0.4384 -0.0023 -0.0038 0.0005 0.0117 0.0070 0.0133 184. (0.02381) BD*( 1) C 2 - C 7 ( 49.33%) 0.7023* C 2 s( 33.89%)p 1.95( 66.07%)d 0.00( 0.04%) 0.0002 -0.5822 0.0056 -0.0007 -0.2737 0.0055 0.3645 0.0058 -0.6728 -0.0143 0.0058 -0.0098 0.0128 -0.0002 -0.0095 ( 50.67%) -0.7119* C 7 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) 0.0000 -0.5937 0.0036 -0.0026 0.3093 0.0185 -0.3565 -0.0024 0.6512 -0.0011 0.0053 -0.0089 0.0135 -0.0002 -0.0104 185. (0.01473) BD*( 1) C 3 - C 4 ( 49.77%) 0.7055* C 3 s( 35.42%)p 1.82( 64.54%)d 0.00( 0.04%) 0.0001 -0.5951 0.0106 0.0002 -0.7896 -0.0202 0.1298 -0.0112 -0.0615 0.0283 0.0065 -0.0047 0.0020 -0.0157 0.0086 ( 50.23%) -0.7087* C 4 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) 0.0000 -0.5935 0.0077 -0.0008 0.7853 0.0104 -0.1436 -0.0163 0.0934 0.0305 0.0050 -0.0011 0.0015 -0.0171 0.0091 186. (0.01345) BD*( 1) C 3 - H 12 ( 38.28%) 0.6187* C 3 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.05%) -0.0004 0.5393 0.0122 -0.0017 -0.2900 0.0120 0.3780 -0.0051 -0.6937 0.0084 -0.0063 0.0112 -0.0151 -0.0009 0.0120 ( 61.72%) -0.7856* H 12 s(100.00%) 1.0000 0.0018 187. (0.01563) BD*( 1) C 4 - C 5 ( 49.95%) 0.7068* C 4 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.04%) 0.0000 -0.5938 0.0079 -0.0006 -0.3051 -0.0361 0.3579 0.0054 -0.6515 -0.0019 0.0047 -0.0081 0.0135 0.0006 -0.0109 ( 50.05%) -0.7074* C 5 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5929 0.0078 -0.0007 0.2627 -0.0241 -0.3595 -0.0096 0.6697 0.0257 0.0062 -0.0106 0.0128 -0.0008 -0.0091 188. (0.33271) BD*( 2) C 4 - C 5 ( 50.42%) 0.7100* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0003 -0.0002 -0.0000 0.1114 -0.0014 0.8920 -0.0115 0.4375 -0.0056 -0.0038 0.0006 0.0123 0.0072 0.0136 ( 49.58%) -0.7042* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0002 -0.0001 0.1109 -0.0016 0.8927 -0.0122 0.4362 -0.0061 -0.0131 -0.0079 -0.0061 -0.0079 -0.0078 189. (0.01207) BD*( 1) C 4 - H 11 ( 38.12%) 0.6174* C 4 s( 29.47%)p 2.39( 70.47%)d 0.00( 0.05%) 0.0003 -0.5427 -0.0125 0.0012 -0.5252 0.0091 -0.2341 0.0044 0.6114 -0.0114 -0.0067 0.0179 0.0086 -0.0067 -0.0070 ( 61.88%) -0.7866* H 11 s(100.00%) -1.0000 -0.0014 190. (0.01571) BD*( 1) C 5 - C 6 ( 50.06%) 0.7076* C 5 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0001 0.5924 -0.0076 0.0007 -0.4923 0.0141 -0.2292 -0.0161 0.5936 0.0294 0.0054 -0.0156 -0.0069 0.0078 0.0044 ( 49.94%) -0.7067* C 6 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) -0.0000 0.5935 -0.0077 0.0007 0.5265 0.0353 0.2121 -0.0071 -0.5690 0.0055 0.0053 -0.0147 -0.0083 0.0055 0.0069 191. (0.01223) BD*( 1) C 5 - H 10 ( 38.13%) 0.6175* C 5 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) 0.0003 -0.5449 -0.0123 0.0011 -0.8215 0.0144 0.1429 -0.0026 -0.0829 0.0015 0.0067 -0.0037 0.0013 -0.0188 0.0107 ( 61.87%) -0.7866* H 10 s(100.00%) -1.0000 -0.0014 192. (0.01489) BD*( 1) C 6 - C 7 ( 50.29%) 0.7092* C 6 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0000 0.5939 -0.0084 0.0007 -0.7903 -0.0212 0.1296 -0.0108 -0.0644 0.0276 -0.0066 0.0048 -0.0023 0.0161 -0.0084 ( 49.71%) -0.7050* C 7 s( 35.57%)p 1.81( 64.39%)d 0.00( 0.04%) -0.0001 0.5963 -0.0115 -0.0000 0.7833 0.0103 -0.1429 -0.0162 0.0931 0.0303 -0.0048 0.0011 -0.0012 0.0165 -0.0089 193. (0.32892) BD*( 2) C 6 - C 7 ( 50.55%) 0.7110* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0002 -0.0002 -0.0000 0.1111 -0.0013 0.8929 -0.0103 0.4358 -0.0051 -0.0132 -0.0080 -0.0063 -0.0079 -0.0079 ( 49.45%) -0.7032* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0004 -0.0009 -0.0002 0.1113 -0.0010 0.8930 -0.0062 0.4357 -0.0032 0.0160 0.0069 -0.0057 0.0010 -0.0051 194. (0.01208) BD*( 1) C 6 - H 9 ( 38.13%) 0.6175* C 6 s( 29.46%)p 2.39( 70.49%)d 0.00( 0.05%) 0.0003 -0.5426 -0.0128 0.0011 -0.2893 0.0046 0.3745 -0.0070 -0.6933 0.0130 0.0061 -0.0110 0.0152 0.0010 -0.0121 ( 61.87%) -0.7866* H 9 s(100.00%) -1.0000 -0.0014 195. (0.01341) BD*( 1) C 7 - H 8 ( 38.36%) 0.6193* C 7 s( 29.13%)p 2.43( 70.81%)d 0.00( 0.05%) -0.0004 0.5396 0.0120 -0.0020 -0.5262 0.0150 -0.2335 0.0004 0.6136 -0.0038 0.0066 -0.0179 -0.0088 0.0069 0.0071 ( 61.64%) -0.7851* H 8 s(100.00%) 1.0000 0.0018 196. (0.00821) BD*( 1) C 13 - C 14 ( 49.03%) 0.7002* C 13 s( 39.24%)p 1.55( 60.73%)d 0.00( 0.03%) -0.0000 -0.6258 0.0269 -0.0010 0.2485 0.0171 -0.7239 -0.0360 0.1407 -0.0118 0.0098 -0.0021 0.0062 0.0122 0.0075 ( 50.97%) -0.7139* C 14 s( 39.65%)p 1.52( 60.31%)d 0.00( 0.04%) -0.0002 -0.6294 0.0189 -0.0002 -0.3154 -0.0103 0.6956 0.0304 -0.1363 -0.0128 0.0132 -0.0016 0.0046 0.0123 0.0079 197. (0.02489) BD*( 2) C 13 - C 14 ( 50.97%) 0.7139* C 13 s( 0.05%)p99.99( 99.88%)d 1.41( 0.07%) 0.0001 -0.0224 0.0005 0.0000 0.9271 -0.0236 0.3577 -0.0106 0.1031 -0.0034 0.0189 -0.0057 0.0007 -0.0178 -0.0008 ( 49.03%) -0.7002* C 14 s( 0.05%)p99.99( 99.88%)d 1.35( 0.07%) -0.0000 -0.0224 0.0007 0.0000 0.9065 -0.0279 0.4092 -0.0107 0.0935 -0.0033 -0.0176 0.0051 -0.0005 0.0183 0.0010 198. (0.01785) BD*( 1) C 13 - H 17 ( 38.74%) 0.6224* C 13 s( 28.00%)p 2.57( 71.94%)d 0.00( 0.06%) 0.0004 -0.5289 -0.0160 0.0023 -0.0361 0.0045 0.2901 -0.0111 -0.7961 0.0044 0.0017 -0.0015 0.0135 0.0034 -0.0209 ( 61.26%) -0.7827* H 17 s(100.00%) -1.0000 -0.0023 199. (0.01062) BD*( 1) C 14 - H 15 ( 39.46%) 0.6282* C 14 s( 29.97%)p 2.34( 69.97%)d 0.00( 0.06%) 0.0003 -0.5473 -0.0095 -0.0004 0.0513 0.0087 -0.3198 -0.0193 0.7710 -0.0059 0.0018 -0.0015 0.0136 0.0036 -0.0201 ( 60.54%) -0.7781* H 15 s(100.00%) -1.0000 -0.0021 200. (0.00722) BD*( 1) C 14 - H 16 ( 39.04%) 0.6248* C 14 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%) 0.0003 -0.5507 -0.0068 0.0005 0.2728 0.0034 -0.4941 -0.0108 -0.6143 0.0117 0.0082 0.0101 -0.0173 0.0054 -0.0097 ( 60.96%) -0.7808* H 16 s(100.00%) -1.0000 -0.0012 201. (0.01772) BD*( 1) C 18 - C 19 ( 49.21%) 0.7015* C 18 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.05%) -0.0002 -0.5269 0.0138 -0.0008 0.8209 0.0091 -0.1137 0.0097 0.1862 0.0102 0.0050 -0.0080 0.0009 -0.0172 0.0087 ( 50.79%) -0.7127* C 19 s( 32.93%)p 2.04( 67.03%)d 0.00( 0.04%) -0.0000 -0.5738 -0.0034 -0.0011 -0.7907 -0.0044 0.0980 0.0052 -0.1882 0.0105 0.0037 -0.0073 0.0030 -0.0160 0.0070 202. (0.01455) BD*( 1) C 18 - H 24 ( 37.48%) 0.6122* C 18 s( 22.59%)p 3.42( 77.35%)d 0.00( 0.07%) -0.0001 0.4752 0.0071 -0.0011 0.3678 -0.0058 -0.5270 -0.0115 -0.6001 0.0156 -0.0107 -0.0123 0.0184 -0.0041 0.0063 ( 62.52%) -0.7907* H 24 s(100.00%) 1.0000 0.0025 203. (0.01372) BD*( 1) C 18 - H 25 ( 38.22%) 0.6182* C 18 s( 23.18%)p 3.31( 76.76%)d 0.00( 0.06%) -0.0002 0.4814 0.0069 -0.0008 0.0777 0.0049 -0.3970 -0.0127 0.7769 -0.0122 -0.0018 0.0030 -0.0179 -0.0043 0.0172 ( 61.78%) -0.7860* H 25 s(100.00%) 1.0000 0.0026 204. (0.00850) BD*( 1) C 19 - C 20 ( 49.14%) 0.7010* C 19 s( 38.97%)p 1.57( 60.99%)d 0.00( 0.03%) -0.0000 -0.6238 0.0233 -0.0004 0.5891 0.0382 0.1960 0.0056 -0.4722 -0.0089 -0.0066 0.0143 0.0061 -0.0076 -0.0010 ( 50.86%) -0.7132* C 20 s( 39.55%)p 1.53( 60.41%)d 0.00( 0.04%) -0.0002 -0.6286 0.0192 -0.0000 -0.5917 -0.0225 -0.3010 -0.0113 0.4027 0.0252 -0.0089 0.0135 0.0075 -0.0095 0.0015 205. (0.02647) BD*( 2) C 19 - C 20 ( 51.01%) 0.7142* C 19 s( 0.14%)p99.99( 99.79%)d 0.49( 0.07%) 0.0001 -0.0374 0.0046 0.0004 0.0288 -0.0012 0.8887 -0.0253 0.4543 -0.0144 -0.0178 -0.0089 0.0096 0.0076 0.0126 ( 48.99%) -0.6999* C 20 s( 0.15%)p99.99( 99.78%)d 0.45( 0.07%) -0.0000 -0.0385 0.0009 -0.0002 -0.0503 -0.0008 0.8583 -0.0283 0.5076 -0.0136 0.0166 0.0106 -0.0085 -0.0080 -0.0120 206. (0.01785) BD*( 1) C 19 - H 23 ( 38.83%) 0.6231* C 19 s( 27.94%)p 2.58( 72.00%)d 0.00( 0.06%) -0.0004 0.5283 0.0186 -0.0013 -0.1598 -0.0042 0.4007 -0.0066 -0.7306 0.0092 -0.0038 0.0070 -0.0183 -0.0029 0.0151 ( 61.17%) -0.7821* H 23 s(100.00%) 1.0000 0.0024 207. (0.00734) BD*( 1) C 20 - H 21 ( 39.10%) 0.6253* C 20 s( 30.33%)p 2.29( 69.61%)d 0.00( 0.06%) -0.0003 0.5507 0.0070 -0.0004 -0.7950 -0.0043 0.1120 -0.0072 -0.2264 0.0137 -0.0057 0.0119 -0.0031 0.0187 -0.0081 ( 60.90%) -0.7804* H 21 s(100.00%) 1.0000 0.0012 208. (0.01062) BD*( 1) C 20 - H 22 ( 39.48%) 0.6283* C 20 s( 29.97%)p 2.34( 69.97%)d 0.00( 0.06%) 0.0003 -0.5473 -0.0097 -0.0004 -0.1166 0.0204 0.3981 0.0028 -0.7261 -0.0048 0.0034 -0.0062 0.0182 0.0028 -0.0148 ( 60.52%) -0.7780* H 22 s(100.00%) -1.0000 -0.0021 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 ======================================================================================== 5. BD ( 1) C 2 - C 3 135.7 22.9 137.6 25.3 2.6 46.2 200.7 2.5 6. BD ( 2) C 2 - C 3 135.7 22.9 116.0 263.0 90.0 116.0 262.8 90.0 7. BD ( 1) C 2 - C 7 35.1 309.3 33.6 305.9 2.4 143.2 132.4 2.5 8. BD ( 1) C 3 - C 4 84.5 350.2 87.7 351.7 3.5 98.7 168.6 3.5 10. BD ( 1) C 4 - C 5 34.7 308.4 37.3 313.2 3.8 147.7 122.9 3.9 11. BD ( 2) C 4 - C 5 34.7 308.4 64.0 82.9 89.9 64.1 82.9 90.0 13. BD ( 1) C 5 - C 6 43.7 203.4 40.8 207.2 3.9 133.3 20.0 3.8 15. BD ( 1) C 6 - C 7 95.7 170.1 92.6 171.7 3.5 81.3 348.7 3.3 16. BD ( 2) C 6 - C 7 95.7 170.1 115.8 262.9 90.0 115.8 262.9 90.0 19. BD ( 1) C 13 - C 14 100.0 111.7 99.1 109.3 2.6 79.4 294.2 2.5 20. BD ( 2) C 13 - C 14 100.0 111.7 95.9 201.0 88.3 95.3 204.4 88.3 22. BD ( 1) C 14 - H 15 157.6 98.9 155.8 100.0 1.8 -- -- -- 23. BD ( 1) C 14 - H 16 42.1 119.0 43.7 118.7 1.6 -- -- -- 25. BD ( 1) C 18 - H 24 132.7 305.7 132.0 303.9 1.5 -- -- -- 27. BD ( 1) C 19 - C 20 55.9 202.6 53.9 197.8 4.4 121.8 27.0 4.3 28. BD ( 2) C 19 - C 20 55.9 202.6 117.0 268.2 87.1 120.7 273.5 87.0 30. BD ( 1) C 20 - H 21 106.2 171.8 104.8 172.5 1.6 -- -- -- 31. BD ( 1) C 20 - H 22 29.8 287.1 29.4 283.5 1.8 -- -- -- 183. BD*( 2) C 2 - C 3 135.7 22.9 116.0 263.0 90.0 116.0 262.8 90.0 188. BD*( 2) C 4 - C 5 34.7 308.4 64.0 82.9 89.9 64.1 82.9 90.0 193. BD*( 2) C 6 - C 7 95.7 170.1 115.8 262.9 90.0 115.8 262.9 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 / 64. RY*( 1) C 3 1.46 1.89 0.047 1. BD ( 1) C 1 - C 2 /104. RY*( 1) C 7 1.16 1.89 0.042 1. BD ( 1) C 1 - C 2 /121. RY*( 3) C 13 0.85 1.45 0.032 1. BD ( 1) C 1 - C 2 /143. RY*( 2) C 18 0.83 1.50 0.032 1. BD ( 1) C 1 - C 2 /179. BD*( 1) C 1 - C 13 1.11 1.03 0.030 1. BD ( 1) C 1 - C 2 /180. BD*( 1) C 1 - C 18 0.84 0.96 0.025 1. BD ( 1) C 1 - C 2 /181. BD*( 1) C 1 - H 26 0.57 1.05 0.022 1. BD ( 1) C 1 - C 2 /182. BD*( 1) C 2 - C 3 1.94 1.19 0.043 1. BD ( 1) C 1 - C 2 /184. BD*( 1) C 2 - C 7 2.08 1.18 0.044 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 3 - C 4 2.12 1.19 0.045 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 6 - C 7 2.14 1.19 0.045 1. BD ( 1) C 1 - C 2 /196. BD*( 1) C 13 - C 14 0.88 1.28 0.030 1. BD ( 1) C 1 - C 2 /197. BD*( 2) C 13 - C 14 2.23 0.66 0.034 1. BD ( 1) C 1 - C 2 /201. BD*( 1) C 18 - C 19 1.79 1.04 0.039 2. BD ( 1) C 1 - C 13 / 56. RY*( 3) C 2 1.02 1.46 0.035 2. BD ( 1) C 1 - C 13 /129. RY*( 1) C 14 1.80 1.73 0.050 2. BD ( 1) C 1 - C 13 /142. RY*( 1) C 18 1.37 1.64 0.043 2. BD ( 1) C 1 - C 13 /178. BD*( 1) C 1 - C 2 1.27 1.02 0.032 2. BD ( 1) C 1 - C 13 /180. BD*( 1) C 1 - C 18 0.79 0.97 0.025 2. BD ( 1) C 1 - C 13 /181. BD*( 1) C 1 - H 26 0.62 1.05 0.023 2. BD ( 1) C 1 - C 13 /182. BD*( 1) C 2 - C 3 1.19 1.19 0.034 2. BD ( 1) C 1 - C 13 /183. BD*( 2) C 2 - C 3 1.80 0.65 0.033 2. BD ( 1) C 1 - C 13 /196. BD*( 1) C 13 - C 14 2.36 1.29 0.050 2. BD ( 1) C 1 - C 13 /200. BD*( 1) C 14 - H 16 2.29 1.09 0.045 2. BD ( 1) C 1 - C 13 /202. BD*( 1) C 18 - H 24 1.27 1.05 0.033 3. BD ( 1) C 1 - C 18 / 55. RY*( 2) C 2 0.60 1.68 0.029 3. BD ( 1) C 1 - C 18 / 56. RY*( 3) C 2 0.83 1.43 0.031 3. BD ( 1) C 1 - C 18 /119. RY*( 1) C 13 0.58 1.76 0.029 3. BD ( 1) C 1 - C 18 /152. RY*( 1) C 19 0.58 1.76 0.029 3. BD ( 1) C 1 - C 18 /154. RY*( 3) C 19 0.62 1.44 0.027 3. BD ( 1) C 1 - C 18 /178. BD*( 1) C 1 - C 2 0.83 0.99 0.026 3. BD ( 1) C 1 - C 18 /179. BD*( 1) C 1 - C 13 0.81 1.00 0.025 3. BD ( 1) C 1 - C 18 /181. BD*( 1) C 1 - H 26 0.60 1.02 0.022 3. BD ( 1) C 1 - C 18 /182. BD*( 1) C 2 - C 3 1.22 1.16 0.034 3. BD ( 1) C 1 - C 18 /183. BD*( 2) C 2 - C 3 1.89 0.62 0.033 3. BD ( 1) C 1 - C 18 /196. BD*( 1) C 13 - C 14 1.25 1.26 0.036 3. BD ( 1) C 1 - C 18 /197. BD*( 2) C 13 - C 14 1.83 0.63 0.030 3. BD ( 1) C 1 - C 18 /201. BD*( 1) C 18 - C 19 0.71 1.01 0.024 3. BD ( 1) C 1 - C 18 /204. BD*( 1) C 19 - C 20 1.11 1.25 0.034 3. BD ( 1) C 1 - C 18 /205. BD*( 2) C 19 - C 20 1.98 0.63 0.032 4. BD ( 1) C 1 - H 26 / 55. RY*( 2) C 2 0.53 1.60 0.026 4. BD ( 1) C 1 - H 26 /178. BD*( 1) C 1 - C 2 0.59 0.90 0.021 4. BD ( 1) C 1 - H 26 /184. BD*( 1) C 2 - C 7 4.08 1.07 0.059 4. BD ( 1) C 1 - H 26 /198. BD*( 1) C 13 - H 17 3.35 0.96 0.051 4. BD ( 1) C 1 - H 26 /203. BD*( 1) C 18 - H 25 2.53 0.93 0.043 5. BD ( 1) C 2 - C 3 / 44. RY*( 1) C 1 1.21 1.85 0.042 5. BD ( 1) C 2 - C 3 / 74. RY*( 1) C 4 0.77 1.96 0.035 5. BD ( 1) C 2 - C 3 / 75. RY*( 2) C 4 1.51 1.40 0.041 5. BD ( 1) C 2 - C 3 /105. RY*( 2) C 7 0.58 1.48 0.026 5. BD ( 1) C 2 - C 3 /178. BD*( 1) C 1 - C 2 2.09 1.10 0.043 5. BD ( 1) C 2 - C 3 /180. BD*( 1) C 1 - C 18 0.50 1.04 0.020 5. BD ( 1) C 2 - C 3 /184. BD*( 1) C 2 - C 7 3.46 1.26 0.059 5. BD ( 1) C 2 - C 3 /185. BD*( 1) C 3 - C 4 2.74 1.27 0.053 5. BD ( 1) C 2 - C 3 /186. BD*( 1) C 3 - H 12 1.17 1.15 0.033 5. BD ( 1) C 2 - C 3 /189. BD*( 1) C 4 - H 11 2.06 1.16 0.044 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 7 - H 8 2.31 1.15 0.046 6. BD ( 2) C 2 - C 3 / 77. RY*( 4) C 4 1.30 0.96 0.035 6. BD ( 2) C 2 - C 3 /107. RY*( 4) C 7 1.49 0.96 0.037 6. BD ( 2) C 2 - C 3 /179. BD*( 1) C 1 - C 13 2.51 0.66 0.040 6. BD ( 2) C 2 - C 3 /180. BD*( 1) C 1 - C 18 2.66 0.60 0.039 6. BD ( 2) C 2 - C 3 /188. BD*( 2) C 4 - C 5 21.42 0.28 0.069 6. BD ( 2) C 2 - C 3 /193. BD*( 2) C 6 - C 7 19.35 0.28 0.066 7. BD ( 1) C 2 - C 7 / 44. RY*( 1) C 1 1.00 1.84 0.039 7. BD ( 1) C 2 - C 7 / 65. RY*( 2) C 3 0.60 1.46 0.027 7. BD ( 1) C 2 - C 7 / 94. RY*( 1) C 6 0.83 1.95 0.036 7. BD ( 1) C 2 - C 7 / 95. RY*( 2) C 6 1.49 1.40 0.041 7. BD ( 1) C 2 - C 7 /178. BD*( 1) C 1 - C 2 1.93 1.10 0.041 7. BD ( 1) C 2 - C 7 /181. BD*( 1) C 1 - H 26 0.59 1.12 0.023 7. BD ( 1) C 2 - C 7 /182. BD*( 1) C 2 - C 3 3.39 1.27 0.059 7. BD ( 1) C 2 - C 7 /186. BD*( 1) C 3 - H 12 2.23 1.15 0.045 7. BD ( 1) C 2 - C 7 /192. BD*( 1) C 6 - C 7 2.85 1.27 0.054 7. BD ( 1) C 2 - C 7 /194. BD*( 1) C 6 - H 9 2.07 1.16 0.044 7. BD ( 1) C 2 - C 7 /195. BD*( 1) C 7 - H 8 1.15 1.15 0.033 8. BD ( 1) C 3 - C 4 / 54. RY*( 1) C 2 0.57 1.98 0.030 8. BD ( 1) C 3 - C 4 / 55. RY*( 2) C 2 2.14 1.79 0.055 8. BD ( 1) C 3 - C 4 / 84. RY*( 1) C 5 0.67 1.96 0.032 8. BD ( 1) C 3 - C 4 / 85. RY*( 2) C 5 1.38 1.39 0.039 8. BD ( 1) C 3 - C 4 /178. BD*( 1) C 1 - C 2 3.40 1.10 0.055 8. BD ( 1) C 3 - C 4 /182. BD*( 1) C 2 - C 3 3.10 1.27 0.056 8. BD ( 1) C 3 - C 4 /186. BD*( 1) C 3 - H 12 1.18 1.15 0.033 8. BD ( 1) C 3 - C 4 /187. BD*( 1) C 4 - C 5 2.55 1.27 0.051 8. BD ( 1) C 3 - C 4 /189. BD*( 1) C 4 - H 11 1.11 1.16 0.032 8. BD ( 1) C 3 - C 4 /191. BD*( 1) C 5 - H 10 2.34 1.16 0.047 9. BD ( 1) C 3 - H 12 / 54. RY*( 1) C 2 1.58 1.81 0.048 9. BD ( 1) C 3 - H 12 / 74. RY*( 1) C 4 1.10 1.79 0.040 9. BD ( 1) C 3 - H 12 /182. BD*( 1) C 2 - C 3 1.03 1.10 0.030 9. BD ( 1) C 3 - H 12 /184. BD*( 1) C 2 - C 7 4.04 1.09 0.059 9. BD ( 1) C 3 - H 12 /185. BD*( 1) C 3 - C 4 0.80 1.10 0.026 9. BD ( 1) C 3 - H 12 /187. BD*( 1) C 4 - C 5 3.49 1.10 0.055 10. BD ( 1) C 4 - C 5 / 64. RY*( 1) C 3 0.74 1.97 0.034 10. BD ( 1) C 4 - C 5 / 65. RY*( 2) C 3 1.40 1.47 0.041 10. BD ( 1) C 4 - C 5 / 94. RY*( 1) C 6 0.66 1.96 0.032 10. BD ( 1) C 4 - C 5 / 95. RY*( 2) C 6 1.48 1.40 0.041 10. BD ( 1) C 4 - C 5 /185. BD*( 1) C 3 - C 4 2.58 1.27 0.051 10. BD ( 1) C 4 - C 5 /186. BD*( 1) C 3 - H 12 2.35 1.16 0.047 10. BD ( 1) C 4 - C 5 /189. BD*( 1) C 4 - H 11 1.14 1.16 0.033 10. BD ( 1) C 4 - C 5 /190. BD*( 1) C 5 - C 6 2.48 1.27 0.050 10. BD ( 1) C 4 - C 5 /191. BD*( 1) C 5 - H 10 1.14 1.16 0.033 10. BD ( 1) C 4 - C 5 /194. BD*( 1) C 6 - H 9 2.37 1.16 0.047 11. BD ( 2) C 4 - C 5 / 67. RY*( 4) C 3 1.64 1.16 0.043 11. BD ( 2) C 4 - C 5 / 97. RY*( 4) C 6 1.65 1.08 0.041 11. BD ( 2) C 4 - C 5 /183. BD*( 2) C 2 - C 3 19.41 0.29 0.067 11. BD ( 2) C 4 - C 5 /193. BD*( 2) C 6 - C 7 20.84 0.28 0.068 12. BD ( 1) C 4 - H 11 / 64. RY*( 1) C 3 1.06 1.80 0.039 12. BD ( 1) C 4 - H 11 / 84. RY*( 1) C 5 1.10 1.80 0.040 12. BD ( 1) C 4 - H 11 /182. BD*( 1) C 2 - C 3 3.80 1.10 0.058 12. BD ( 1) C 4 - H 11 /185. BD*( 1) C 3 - C 4 0.80 1.10 0.027 12. BD ( 1) C 4 - H 11 /187. BD*( 1) C 4 - C 5 0.77 1.10 0.026 12. BD ( 1) C 4 - H 11 /190. BD*( 1) C 5 - C 6 3.50 1.10 0.055 13. BD ( 1) C 5 - C 6 / 74. RY*( 1) C 4 0.70 1.96 0.033 13. BD ( 1) C 5 - C 6 / 75. RY*( 2) C 4 1.43 1.40 0.040 13. BD ( 1) C 5 - C 6 /104. RY*( 1) C 7 0.79 1.97 0.035 13. BD ( 1) C 5 - C 6 /105. RY*( 2) C 7 1.26 1.48 0.039 13. BD ( 1) C 5 - C 6 /187. BD*( 1) C 4 - C 5 2.48 1.27 0.050 13. BD ( 1) C 5 - C 6 /189. BD*( 1) C 4 - H 11 2.39 1.16 0.047 13. BD ( 1) C 5 - C 6 /191. BD*( 1) C 5 - H 10 1.13 1.16 0.032 13. BD ( 1) C 5 - C 6 /192. BD*( 1) C 6 - C 7 2.61 1.27 0.052 13. BD ( 1) C 5 - C 6 /194. BD*( 1) C 6 - H 9 1.13 1.16 0.032 13. BD ( 1) C 5 - C 6 /195. BD*( 1) C 7 - H 8 2.34 1.16 0.046 14. BD ( 1) C 5 - H 10 / 74. RY*( 1) C 4 1.12 1.79 0.040 14. BD ( 1) C 5 - H 10 / 94. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 10 /185. BD*( 1) C 3 - C 4 3.52 1.10 0.056 14. BD ( 1) C 5 - H 10 /187. BD*( 1) C 4 - C 5 0.81 1.10 0.027 14. BD ( 1) C 5 - H 10 /190. BD*( 1) C 5 - C 6 0.79 1.10 0.026 14. BD ( 1) C 5 - H 10 /192. BD*( 1) C 6 - C 7 3.52 1.11 0.056 15. BD ( 1) C 6 - C 7 / 54. RY*( 1) C 2 1.64 1.98 0.051 15. BD ( 1) C 6 - C 7 / 55. RY*( 2) C 2 1.05 1.79 0.039 15. BD ( 1) C 6 - C 7 / 84. RY*( 1) C 5 0.65 1.97 0.032 15. BD ( 1) C 6 - C 7 / 85. RY*( 2) C 5 1.39 1.39 0.039 15. BD ( 1) C 6 - C 7 /178. BD*( 1) C 1 - C 2 3.37 1.10 0.055 15. BD ( 1) C 6 - C 7 /184. BD*( 1) C 2 - C 7 3.25 1.26 0.057 15. BD ( 1) C 6 - C 7 /190. BD*( 1) C 5 - C 6 2.55 1.27 0.051 15. BD ( 1) C 6 - C 7 /191. BD*( 1) C 5 - H 10 2.30 1.16 0.046 15. BD ( 1) C 6 - C 7 /194. BD*( 1) C 6 - H 9 1.11 1.16 0.032 15. BD ( 1) C 6 - C 7 /195. BD*( 1) C 7 - H 8 1.25 1.16 0.034 16. BD ( 2) C 6 - C 7 / 87. RY*( 4) C 5 1.58 1.01 0.039 16. BD ( 2) C 6 - C 7 /183. BD*( 2) C 2 - C 3 20.69 0.29 0.069 16. BD ( 2) C 6 - C 7 /188. BD*( 2) C 4 - C 5 19.53 0.28 0.066 17. BD ( 1) C 6 - H 9 / 84. RY*( 1) C 5 1.10 1.80 0.040 17. BD ( 1) C 6 - H 9 /104. RY*( 1) C 7 1.05 1.80 0.039 17. BD ( 1) C 6 - H 9 /184. BD*( 1) C 2 - C 7 3.83 1.10 0.058 17. BD ( 1) C 6 - H 9 /187. BD*( 1) C 4 - C 5 3.47 1.10 0.055 17. BD ( 1) C 6 - H 9 /190. BD*( 1) C 5 - C 6 0.76 1.10 0.026 17. BD ( 1) C 6 - H 9 /192. BD*( 1) C 6 - C 7 0.82 1.11 0.027 18. BD ( 1) C 7 - H 8 / 54. RY*( 1) C 2 1.43 1.81 0.046 18. BD ( 1) C 7 - H 8 / 94. RY*( 1) C 6 1.15 1.79 0.041 18. BD ( 1) C 7 - H 8 /182. BD*( 1) C 2 - C 3 3.94 1.10 0.059 18. BD ( 1) C 7 - H 8 /184. BD*( 1) C 2 - C 7 1.05 1.10 0.030 18. BD ( 1) C 7 - H 8 /190. BD*( 1) C 5 - C 6 3.53 1.10 0.056 18. BD ( 1) C 7 - H 8 /192. BD*( 1) C 6 - C 7 0.81 1.11 0.027 19. BD ( 1) C 13 - C 14 / 44. RY*( 1) C 1 2.04 1.90 0.055 19. BD ( 1) C 13 - C 14 /179. BD*( 1) C 1 - C 13 2.35 1.16 0.047 19. BD ( 1) C 13 - C 14 /180. BD*( 1) C 1 - C 18 0.68 1.09 0.024 19. BD ( 1) C 13 - C 14 /198. BD*( 1) C 13 - H 17 1.54 1.20 0.039 19. BD ( 1) C 13 - C 14 /199. BD*( 1) C 14 - H 15 0.97 1.21 0.030 19. BD ( 1) C 13 - C 14 /200. BD*( 1) C 14 - H 16 1.11 1.21 0.033 20. BD ( 2) C 13 - C 14 /178. BD*( 1) C 1 - C 2 2.79 0.68 0.039 20. BD ( 2) C 13 - C 14 /180. BD*( 1) C 1 - C 18 2.71 0.62 0.037 21. BD ( 1) C 13 - H 17 / 44. RY*( 1) C 1 0.58 1.67 0.028 21. BD ( 1) C 13 - H 17 / 45. RY*( 2) C 1 0.54 1.38 0.024 21. BD ( 1) C 13 - H 17 /129. RY*( 1) C 14 0.97 1.63 0.036 21. BD ( 1) C 13 - H 17 /181. BD*( 1) C 1 - H 26 1.94 0.95 0.038 21. BD ( 1) C 13 - H 17 /196. BD*( 1) C 13 - C 14 1.19 1.19 0.034 21. BD ( 1) C 13 - H 17 /199. BD*( 1) C 14 - H 15 4.29 0.98 0.058 22. BD ( 1) C 14 - H 15 /120. RY*( 2) C 13 2.19 1.28 0.047 22. BD ( 1) C 14 - H 15 /196. BD*( 1) C 13 - C 14 1.26 1.19 0.035 22. BD ( 1) C 14 - H 15 /198. BD*( 1) C 13 - H 17 4.83 0.98 0.062 23. BD ( 1) C 14 - H 16 /119. RY*( 1) C 13 1.67 1.70 0.048 23. BD ( 1) C 14 - H 16 /179. BD*( 1) C 1 - C 13 6.03 0.94 0.067 23. BD ( 1) C 14 - H 16 /196. BD*( 1) C 13 - C 14 1.36 1.19 0.036 24. BD ( 1) C 18 - C 19 / 45. RY*( 2) C 1 0.90 1.49 0.033 24. BD ( 1) C 18 - C 19 /162. RY*( 1) C 20 1.73 1.73 0.049 24. BD ( 1) C 18 - C 19 /178. BD*( 1) C 1 - C 2 1.68 1.03 0.037 24. BD ( 1) C 18 - C 19 /180. BD*( 1) C 1 - C 18 0.84 0.98 0.026 24. BD ( 1) C 18 - C 19 /202. BD*( 1) C 18 - H 24 0.72 1.06 0.025 24. BD ( 1) C 18 - C 19 /203. BD*( 1) C 18 - H 25 0.52 1.06 0.021 24. BD ( 1) C 18 - C 19 /204. BD*( 1) C 19 - C 20 2.33 1.30 0.049 24. BD ( 1) C 18 - C 19 /207. BD*( 1) C 20 - H 21 2.40 1.10 0.046 25. BD ( 1) C 18 - H 24 /154. RY*( 3) C 19 0.73 1.35 0.028 25. BD ( 1) C 18 - H 24 /179. BD*( 1) C 1 - C 13 3.19 0.91 0.048 25. BD ( 1) C 18 - H 24 /204. BD*( 1) C 19 - C 20 1.53 1.17 0.038 25. BD ( 1) C 18 - H 24 /205. BD*( 2) C 19 - C 20 3.63 0.55 0.040 26. BD ( 1) C 18 - H 25 / 46. RY*( 3) C 1 0.74 1.41 0.029 26. BD ( 1) C 18 - H 25 /153. RY*( 2) C 19 0.58 1.25 0.024 26. BD ( 1) C 18 - H 25 /181. BD*( 1) C 1 - H 26 2.29 0.94 0.041 26. BD ( 1) C 18 - H 25 /206. BD*( 1) C 19 - H 23 3.33 0.96 0.051 27. BD ( 1) C 19 - C 20 /142. RY*( 1) C 18 1.45 1.77 0.045 27. BD ( 1) C 19 - C 20 /180. BD*( 1) C 1 - C 18 0.58 1.09 0.023 27. BD ( 1) C 19 - C 20 /201. BD*( 1) C 18 - C 19 2.08 1.17 0.044 27. BD ( 1) C 19 - C 20 /206. BD*( 1) C 19 - H 23 1.46 1.20 0.037 27. BD ( 1) C 19 - C 20 /207. BD*( 1) C 20 - H 21 1.09 1.21 0.033 27. BD ( 1) C 19 - C 20 /208. BD*( 1) C 20 - H 22 0.95 1.20 0.030 28. BD ( 2) C 19 - C 20 /180. BD*( 1) C 1 - C 18 3.09 0.62 0.039 28. BD ( 2) C 19 - C 20 /202. BD*( 1) C 18 - H 24 2.55 0.71 0.038 29. BD ( 1) C 19 - H 23 /142. RY*( 1) C 18 0.98 1.54 0.035 29. BD ( 1) C 19 - H 23 /162. RY*( 1) C 20 1.03 1.62 0.037 29. BD ( 1) C 19 - H 23 /203. BD*( 1) C 18 - H 25 2.13 0.95 0.040 29. BD ( 1) C 19 - H 23 /204. BD*( 1) C 19 - C 20 1.11 1.19 0.033 29. BD ( 1) C 19 - H 23 /208. BD*( 1) C 20 - H 22 4.40 0.98 0.059 30. BD ( 1) C 20 - H 21 /152. RY*( 1) C 19 1.77 1.70 0.049 30. BD ( 1) C 20 - H 21 /201. BD*( 1) C 18 - C 19 5.94 0.95 0.067 30. BD ( 1) C 20 - H 21 /204. BD*( 1) C 19 - C 20 1.32 1.19 0.036 31. BD ( 1) C 20 - H 22 /152. RY*( 1) C 19 0.56 1.70 0.028 31. BD ( 1) C 20 - H 22 /153. RY*( 2) C 19 2.02 1.27 0.045 31. BD ( 1) C 20 - H 22 /204. BD*( 1) C 19 - C 20 1.22 1.19 0.034 31. BD ( 1) C 20 - H 22 /206. BD*( 1) C 19 - H 23 4.75 0.98 0.061 32. CR ( 1) C 1 / 54. RY*( 1) C 2 0.92 11.35 0.091 32. CR ( 1) C 1 /120. RY*( 2) C 13 0.83 10.83 0.085 32. CR ( 1) C 1 /144. RY*( 3) C 18 0.70 11.03 0.079 32. CR ( 1) C 1 /182. BD*( 1) C 2 - C 3 0.53 10.64 0.067 32. CR ( 1) C 1 /184. BD*( 1) C 2 - C 7 0.64 10.64 0.074 32. CR ( 1) C 1 /196. BD*( 1) C 13 - C 14 0.55 10.74 0.069 33. CR ( 1) C 2 / 45. RY*( 2) C 1 0.77 10.92 0.082 33. CR ( 1) C 2 / 65. RY*( 2) C 3 1.39 10.83 0.110 33. CR ( 1) C 2 /105. RY*( 2) C 7 1.31 10.85 0.106 33. CR ( 1) C 2 /185. BD*( 1) C 3 - C 4 0.71 10.63 0.078 33. CR ( 1) C 2 /186. BD*( 1) C 3 - H 12 0.63 10.52 0.073 33. CR ( 1) C 2 /192. BD*( 1) C 6 - C 7 0.70 10.63 0.077 33. CR ( 1) C 2 /195. BD*( 1) C 7 - H 8 0.65 10.52 0.074 34. CR ( 1) C 3 / 54. RY*( 1) C 2 1.09 11.33 0.099 34. CR ( 1) C 3 / 55. RY*( 2) C 2 1.17 11.15 0.102 34. CR ( 1) C 3 / 75. RY*( 2) C 4 1.68 10.75 0.120 34. CR ( 1) C 3 /178. BD*( 1) C 1 - C 2 0.97 10.45 0.091 34. CR ( 1) C 3 /184. BD*( 1) C 2 - C 7 0.86 10.62 0.086 34. CR ( 1) C 3 /187. BD*( 1) C 4 - C 5 0.73 10.62 0.079 34. CR ( 1) C 3 /189. BD*( 1) C 4 - H 11 0.64 10.51 0.073 35. CR ( 1) C 4 / 65. RY*( 2) C 3 1.49 10.82 0.113 35. CR ( 1) C 4 / 85. RY*( 2) C 5 1.63 10.75 0.118 35. CR ( 1) C 4 /182. BD*( 1) C 2 - C 3 0.83 10.63 0.084 35. CR ( 1) C 4 /186. BD*( 1) C 3 - H 12 0.68 10.51 0.076 35. CR ( 1) C 4 /190. BD*( 1) C 5 - C 6 0.70 10.63 0.077 35. CR ( 1) C 4 /191. BD*( 1) C 5 - H 10 0.68 10.52 0.076 36. CR ( 1) C 5 / 75. RY*( 2) C 4 1.55 10.76 0.115 36. CR ( 1) C 5 / 95. RY*( 2) C 6 1.48 10.76 0.113 36. CR ( 1) C 5 /185. BD*( 1) C 3 - C 4 0.72 10.63 0.079 36. CR ( 1) C 5 /189. BD*( 1) C 4 - H 11 0.68 10.52 0.076 36. CR ( 1) C 5 /192. BD*( 1) C 6 - C 7 0.73 10.63 0.079 36. CR ( 1) C 5 /194. BD*( 1) C 6 - H 9 0.67 10.52 0.075 37. CR ( 1) C 6 / 85. RY*( 2) C 5 1.60 10.75 0.117 37. CR ( 1) C 6 /105. RY*( 2) C 7 1.47 10.84 0.113 37. CR ( 1) C 6 /108. RY*( 5) C 7 0.52 11.11 0.068 37. CR ( 1) C 6 /184. BD*( 1) C 2 - C 7 0.85 10.62 0.085 37. CR ( 1) C 6 /187. BD*( 1) C 4 - C 5 0.69 10.63 0.077 37. CR ( 1) C 6 /191. BD*( 1) C 5 - H 10 0.67 10.52 0.075 37. CR ( 1) C 6 /195. BD*( 1) C 7 - H 8 0.68 10.51 0.076 38. CR ( 1) C 7 / 55. RY*( 2) C 2 2.30 11.15 0.143 38. CR ( 1) C 7 / 95. RY*( 2) C 6 1.77 10.75 0.123 38. CR ( 1) C 7 /178. BD*( 1) C 1 - C 2 0.92 10.45 0.088 38. CR ( 1) C 7 /182. BD*( 1) C 2 - C 3 0.82 10.62 0.084 38. CR ( 1) C 7 /190. BD*( 1) C 5 - C 6 0.73 10.62 0.079 38. CR ( 1) C 7 /194. BD*( 1) C 6 - H 9 0.64 10.51 0.073 39. CR ( 1) C 13 / 45. RY*( 2) C 1 1.08 10.92 0.097 39. CR ( 1) C 13 /130. RY*( 2) C 14 2.74 10.72 0.153 39. CR ( 1) C 13 /196. BD*( 1) C 13 - C 14 0.87 10.73 0.086 39. CR ( 1) C 13 /199. BD*( 1) C 14 - H 15 0.76 10.52 0.080 39. CR ( 1) C 13 /200. BD*( 1) C 14 - H 16 0.70 10.53 0.077 40. CR ( 1) C 14 /120. RY*( 2) C 13 2.70 10.81 0.153 40. CR ( 1) C 14 /122. RY*( 4) C 13 0.61 11.16 0.073 40. CR ( 1) C 14 /179. BD*( 1) C 1 - C 13 1.27 10.46 0.103 40. CR ( 1) C 14 /196. BD*( 1) C 13 - C 14 1.03 10.72 0.094 40. CR ( 1) C 14 /198. BD*( 1) C 13 - H 17 0.87 10.51 0.085 41. CR ( 1) C 18 / 46. RY*( 3) C 1 0.93 10.97 0.090 41. CR ( 1) C 18 /153. RY*( 2) C 19 0.80 10.81 0.083 41. CR ( 1) C 18 /204. BD*( 1) C 19 - C 20 0.60 10.73 0.072 42. CR ( 1) C 19 /143. RY*( 2) C 18 0.80 10.95 0.084 42. CR ( 1) C 19 /163. RY*( 2) C 20 2.76 10.72 0.153 42. CR ( 1) C 19 /204. BD*( 1) C 19 - C 20 0.88 10.73 0.087 42. CR ( 1) C 19 /207. BD*( 1) C 20 - H 21 0.71 10.53 0.077 42. CR ( 1) C 19 /208. BD*( 1) C 20 - H 22 0.76 10.52 0.080 43. CR ( 1) C 20 /153. RY*( 2) C 19 2.87 10.80 0.157 43. CR ( 1) C 20 /201. BD*( 1) C 18 - C 19 1.21 10.48 0.101 43. CR ( 1) C 20 /204. BD*( 1) C 19 - C 20 0.99 10.72 0.092 43. CR ( 1) C 20 /206. BD*( 1) C 19 - H 23 0.83 10.51 0.084 183. BD*( 2) C 2 - C 3 / 66. RY*( 3) C 3 0.85 1.69 0.082 183. BD*( 2) C 2 - C 3 / 67. RY*( 4) C 3 0.85 0.87 0.059 183. BD*( 2) C 2 - C 3 /107. RY*( 4) C 7 0.52 0.67 0.041 183. BD*( 2) C 2 - C 3 /179. BD*( 1) C 1 - C 13 0.93 0.38 0.039 183. BD*( 2) C 2 - C 3 /180. BD*( 1) C 1 - C 18 1.09 0.32 0.038 183. BD*( 2) C 2 - C 3 /197. BD*( 2) C 13 - C 14 4.47 0.01 0.016 188. BD*( 2) C 4 - C 5 / 67. RY*( 4) C 3 0.52 0.88 0.047 188. BD*( 2) C 4 - C 5 / 77. RY*( 4) C 4 2.28 0.68 0.086 188. BD*( 2) C 4 - C 5 / 86. RY*( 3) C 5 0.51 1.85 0.067 188. BD*( 2) C 4 - C 5 / 87. RY*( 4) C 5 1.51 0.73 0.072 188. BD*( 2) C 4 - C 5 / 97. RY*( 4) C 6 0.51 0.80 0.044 193. BD*( 2) C 6 - C 7 / 87. RY*( 4) C 5 0.50 0.73 0.042 193. BD*( 2) C 6 - C 7 / 96. RY*( 3) C 6 0.64 1.79 0.074 193. BD*( 2) C 6 - C 7 / 97. RY*( 4) C 6 1.19 0.80 0.068 193. BD*( 2) C 6 - C 7 /107. RY*( 4) C 7 1.62 0.68 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C12H14) 1. BD ( 1) C 1 - C 2 1.96538 -0.59879 197(v),192(v),185(v),184(g) 182(g),201(v),64(v),104(v) 179(g),196(v),121(v),143(v) 180(g),181(g) 2. BD ( 1) C 1 - C 13 1.97079 -0.60482 196(g),200(v),183(v),129(v) 142(v),202(v),178(g),182(v) 56(v),180(g),181(g) 3. BD ( 1) C 1 - C 18 1.95996 -0.57050 183(v),205(v),197(v),196(v) 182(v),204(v),56(v),178(g) 179(g),201(g),154(v),55(v) 181(g),119(v),152(v) 4. BD ( 1) C 1 - H 26 1.97391 -0.48459 184(v),198(v),203(v),178(g) 55(v) 5. BD ( 1) C 2 - C 3 1.97518 -0.67976 184(g),185(g),195(v),178(g) 189(v),75(v),44(v),186(g) 74(v),105(v) 6. BD ( 2) C 2 - C 3 1.65305 -0.23474 188(v),193(v),180(v),179(v) 107(v),77(v) 7. BD ( 1) C 2 - C 7 1.97434 -0.67829 182(g),192(g),186(v),194(v) 178(g),95(v),195(g),44(v) 94(v),65(v),181(v) 8. BD ( 1) C 3 - C 4 1.97948 -0.68086 178(v),182(g),187(g),191(v) 55(v),85(v),186(g),189(g) 84(v),54(v) 9. BD ( 1) C 3 - H 12 1.98208 -0.51069 184(v),187(v),54(v),74(v) 182(g),185(g) 10. BD ( 1) C 4 - C 5 1.98066 -0.68161 185(g),190(g),194(v),186(v) 95(v),65(v),191(g),189(g) 64(v),94(v) 11. BD ( 2) C 4 - C 5 1.66755 -0.23774 193(v),183(v),97(v),67(v) 12. BD ( 1) C 4 - H 11 1.98280 -0.51299 182(v),190(v),84(v),64(v) 185(g),187(g) 13. BD ( 1) C 5 - C 6 1.98072 -0.68093 192(g),187(g),189(v),195(v) 75(v),105(v),191(g),194(g) 104(v),74(v) 14. BD ( 1) C 5 - H 10 1.98309 -0.51350 192(v),185(v),74(v),94(v) 187(g),190(g) 15. BD ( 1) C 6 - C 7 1.97955 -0.68224 178(v),184(g),190(g),191(v) 54(v),85(v),195(g),194(g) 55(v),84(v) 16. BD ( 2) C 6 - C 7 1.67591 -0.23887 183(v),188(v),87(v) 17. BD ( 1) C 6 - H 9 1.98299 -0.51316 184(v),187(v),84(v),104(v) 192(g),190(g) 18. BD ( 1) C 7 - H 8 1.98178 -0.51315 182(v),190(v),54(v),94(v) 184(g),192(g) 19. BD ( 1) C 13 - C 14 1.98953 -0.72937 179(g),44(v),198(g),200(g) 199(g),180(v) 20. BD ( 2) C 13 - C 14 1.97865 -0.25876 178(v),180(v),183(r) 21. BD ( 1) C 13 - H 17 1.97812 -0.50533 199(v),181(v),196(g),129(v) 44(v),45(v) 22. BD ( 1) C 14 - H 15 1.98611 -0.50954 198(v),120(v),196(g) 23. BD ( 1) C 14 - H 16 1.98546 -0.50916 179(v),119(v),196(g) 24. BD ( 1) C 18 - C 19 1.98140 -0.61198 207(v),204(g),162(v),178(v) 45(v),180(g),202(g),203(g) 25. BD ( 1) C 18 - H 24 1.96973 -0.48294 205(v),179(v),204(v),154(v) 26. BD ( 1) C 18 - H 25 1.98107 -0.48944 206(v),181(v),46(v),153(v) 27. BD ( 1) C 19 - C 20 1.99032 -0.72702 201(g),206(g),142(v),207(g) 208(g),180(v) 28. BD ( 2) C 19 - C 20 1.98014 -0.26004 180(v),202(v) 29. BD ( 1) C 19 - H 23 1.97849 -0.50369 208(v),203(v),204(g),162(v) 142(v) 30. BD ( 1) C 20 - H 21 1.98599 -0.50920 201(v),152(v),204(g) 31. BD ( 1) C 20 - H 22 1.98636 -0.50915 206(v),153(v),204(g),152(v) 32. CR ( 1) C 1 1.99911 -10.05442 54(v),120(v),144(v),184(v) 196(v),182(v) 33. CR ( 1) C 2 1.99900 -10.04165 65(v),105(v),45(v),185(v) 192(v),195(v),186(v) 34. CR ( 1) C 3 1.99902 -10.03507 75(v),55(v),54(v),178(v) 184(v),187(v),189(v) 35. CR ( 1) C 4 1.99910 -10.04021 85(v),65(v),182(v),190(v) 191(v),186(v) 36. CR ( 1) C 5 1.99909 -10.03952 75(v),95(v),192(v),185(v) 189(v),194(v) 37. CR ( 1) C 6 1.99910 -10.04058 85(v),105(v),184(v),187(v) 195(v),191(v),108(v) 38. CR ( 1) C 7 1.99902 -10.03576 55(v),95(v),178(v),182(v) 190(v),194(v) 39. CR ( 1) C 13 1.99908 -10.04120 130(v),45(v),196(g),199(v) 200(v) 40. CR ( 1) C 14 1.99908 -10.03559 120(v),179(v),196(g),198(v) 122(v) 41. CR ( 1) C 18 1.99925 -10.05026 46(v),153(v),204(v) 42. CR ( 1) C 19 1.99911 -10.04236 163(v),204(g),143(v),208(v) 207(v) 43. CR ( 1) C 20 1.99910 -10.03569 153(v),201(v),204(g),206(v) 44. RY*( 1) C 1 0.00725 1.16613 45. RY*( 2) C 1 0.00307 0.87410 46. RY*( 3) C 1 0.00147 0.91709 47. RY*( 4) C 1 0.00058 2.14543 48. RY*( 5) C 1 0.00049 2.13094 49. RY*( 6) C 1 0.00038 1.52335 50. RY*( 7) C 1 0.00010 2.05247 51. RY*( 8) C 1 0.00007 2.05007 52. RY*( 9) C 1 0.00003 3.03937 53. RY*( 10) C 1 0.00001 3.51881 54. RY*( 1) C 2 0.00546 1.29867 55. RY*( 2) C 2 0.00427 1.11185 56. RY*( 3) C 2 0.00282 0.85919 57. RY*( 4) C 2 0.00075 1.15111 58. RY*( 5) C 2 0.00064 1.93342 59. RY*( 6) C 2 0.00022 2.40589 60. RY*( 7) C 2 0.00013 1.86976 61. RY*( 8) C 2 0.00007 2.73737 62. RY*( 9) C 2 0.00005 3.30680 63. RY*( 10) C 2 0.00002 2.88679 64. RY*( 1) C 3 0.00505 1.29003 65. RY*( 2) C 3 0.00238 0.78347 66. RY*( 3) C 3 0.00064 1.74272 67. RY*( 4) C 3 0.00047 0.91926 68. RY*( 5) C 3 0.00026 1.12197 69. RY*( 6) C 3 0.00009 2.36975 70. RY*( 7) C 3 0.00005 3.42415 71. RY*( 8) C 3 0.00001 2.60286 72. RY*( 9) C 3 0.00001 2.30556 73. RY*( 10) C 3 0.00001 2.12356 74. RY*( 1) C 4 0.00483 1.27879 75. RY*( 2) C 4 0.00293 0.71584 76. RY*( 3) C 4 0.00064 1.95320 77. RY*( 4) C 4 0.00041 0.72785 78. RY*( 5) C 4 0.00026 1.14075 79. RY*( 6) C 4 0.00010 2.37050 80. RY*( 7) C 4 0.00005 3.40264 81. RY*( 8) C 4 0.00001 2.21082 82. RY*( 9) C 4 0.00001 2.89490 83. RY*( 10) C 4 0.00000 1.79525 84. RY*( 1) C 5 0.00469 1.28288 85. RY*( 2) C 5 0.00270 0.71035 86. RY*( 3) C 5 0.00061 1.89547 87. RY*( 4) C 5 0.00048 0.77229 88. RY*( 5) C 5 0.00022 1.13144 89. RY*( 6) C 5 0.00010 2.37164 90. RY*( 7) C 5 0.00005 3.42664 91. RY*( 8) C 5 0.00001 2.88956 92. RY*( 9) C 5 0.00001 2.23469 93. RY*( 10) C 5 0.00000 1.75599 94. RY*( 1) C 6 0.00493 1.27359 95. RY*( 2) C 6 0.00298 0.71713 96. RY*( 3) C 6 0.00067 1.83495 97. RY*( 4) C 6 0.00042 0.84148 98. RY*( 5) C 6 0.00028 1.14682 99. RY*( 6) C 6 0.00010 2.36770 100. RY*( 7) C 6 0.00005 3.38427 101. RY*( 8) C 6 0.00000 1.97095 102. RY*( 9) C 6 0.00001 2.97197 103. RY*( 10) C 6 0.00001 1.98113 104. RY*( 1) C 7 0.00467 1.28910 105. RY*( 2) C 7 0.00248 0.80360 106. RY*( 3) C 7 0.00061 1.92963 107. RY*( 4) C 7 0.00050 0.72156 108. RY*( 5) C 7 0.00028 1.06733 109. RY*( 6) C 7 0.00010 2.43913 110. RY*( 7) C 7 0.00005 3.40950 111. RY*( 8) C 7 0.00003 1.81105 112. RY*( 9) C 7 0.00003 2.34680 113. RY*( 10) C 7 0.00001 2.92615 114. RY*( 1) H 8 0.00100 0.62181 115. RY*( 1) H 9 0.00088 0.56729 116. RY*( 1) H 10 0.00084 0.56711 117. RY*( 1) H 11 0.00088 0.56743 118. RY*( 1) H 12 0.00104 0.58712 119. RY*( 1) C 13 0.00400 1.19147 120. RY*( 2) C 13 0.00323 0.77442 121. RY*( 3) C 13 0.00250 0.85426 122. RY*( 4) C 13 0.00102 1.12264 123. RY*( 5) C 13 0.00015 2.39804 124. RY*( 6) C 13 0.00006 1.94214 125. RY*( 7) C 13 0.00003 2.28733 126. RY*( 8) C 13 0.00003 2.64728 127. RY*( 9) C 13 0.00001 1.84692 128. RY*( 10) C 13 0.00001 3.55365 129. RY*( 1) C 14 0.00389 1.12259 130. RY*( 2) C 14 0.00126 0.68286 131. RY*( 3) C 14 0.00016 0.63952 132. RY*( 4) C 14 0.00003 1.33127 133. RY*( 5) C 14 0.00002 2.30852 134. RY*( 6) C 14 0.00000 2.09116 135. RY*( 7) C 14 0.00000 1.70533 136. RY*( 8) C 14 0.00000 3.82298 137. RY*( 9) C 14 0.00000 2.06295 138. RY*( 10) C 14 0.00000 1.78984 139. RY*( 1) H 15 0.00095 0.62458 140. RY*( 1) H 16 0.00075 0.60957 141. RY*( 1) H 17 0.00120 0.63038 142. RY*( 1) C 18 0.00525 1.03984 143. RY*( 2) C 18 0.00199 0.90542 144. RY*( 3) C 18 0.00096 0.97141 145. RY*( 4) C 18 0.00067 1.55731 146. RY*( 5) C 18 0.00028 1.91494 147. RY*( 6) C 18 0.00012 2.18593 148. RY*( 7) C 18 0.00005 1.95586 149. RY*( 8) C 18 0.00004 2.22318 150. RY*( 9) C 18 0.00000 3.82882 151. RY*( 10) C 18 0.00001 2.04949 152. RY*( 1) C 19 0.00417 1.19094 153. RY*( 2) C 19 0.00316 0.76148 154. RY*( 3) C 19 0.00212 0.86536 155. RY*( 4) C 19 0.00049 1.22806 156. RY*( 5) C 19 0.00012 2.34151 157. RY*( 6) C 19 0.00005 2.53433 158. RY*( 7) C 19 0.00002 2.78914 159. RY*( 8) C 19 0.00001 2.04897 160. RY*( 9) C 19 0.00002 2.24025 161. RY*( 10) C 19 0.00000 2.43684 162. RY*( 1) C 20 0.00378 1.11964 163. RY*( 2) C 20 0.00119 0.67447 164. RY*( 3) C 20 0.00015 0.65679 165. RY*( 4) C 20 0.00001 3.86500 166. RY*( 5) C 20 0.00002 1.17743 167. RY*( 6) C 20 0.00000 1.81779 168. RY*( 7) C 20 0.00001 2.18926 169. RY*( 8) C 20 0.00001 2.02199 170. RY*( 9) C 20 0.00001 2.09378 171. RY*( 10) C 20 0.00000 1.91145 172. RY*( 1) H 21 0.00073 0.60913 173. RY*( 1) H 22 0.00096 0.62369 174. RY*( 1) H 23 0.00127 0.61051 175. RY*( 1) H 24 0.00150 0.66244 176. RY*( 1) H 25 0.00155 0.70652 177. RY*( 1) H 26 0.00213 0.69928 178. BD*( 1) C 1 - C 2 0.02945 0.41901 179. BD*( 1) C 1 - C 13 0.02695 0.42647 180. BD*( 1) C 1 - C 18 0.03003 0.36419 181. BD*( 1) C 1 - H 26 0.01760 0.44639 182. BD*( 1) C 2 - C 3 0.02128 0.58852 183. BD*( 2) C 2 - C 3 0.33986 0.04877 188(v),193(v),197(r),180(v) 179(v),66(g),67(g),107(v) 184. BD*( 1) C 2 - C 7 0.02381 0.58217 185. BD*( 1) C 3 - C 4 0.01473 0.59055 186. BD*( 1) C 3 - H 12 0.01345 0.47369 187. BD*( 1) C 4 - C 5 0.01563 0.58962 188. BD*( 2) C 4 - C 5 0.33271 0.04359 193(v),183(v),77(g),87(g) 67(v),86(g),97(v) 189. BD*( 1) C 4 - H 11 0.01207 0.47955 190. BD*( 1) C 5 - C 6 0.01571 0.58764 191. BD*( 1) C 5 - H 10 0.01223 0.48081 192. BD*( 1) C 6 - C 7 0.01489 0.59229 193. BD*( 2) C 6 - C 7 0.32892 0.04326 188(v),183(v),107(g),97(g) 96(g),87(v) 194. BD*( 1) C 6 - H 9 0.01208 0.47923 195. BD*( 1) C 7 - H 8 0.01341 0.47416 196. BD*( 1) C 13 - C 14 0.00821 0.68537 197. BD*( 2) C 13 - C 14 0.02489 0.06225 198. BD*( 1) C 13 - H 17 0.01785 0.47416 199. BD*( 1) C 14 - H 15 0.01062 0.47712 200. BD*( 1) C 14 - H 16 0.00722 0.48555 201. BD*( 1) C 18 - C 19 0.01772 0.44329 202. BD*( 1) C 18 - H 24 0.01455 0.44936 203. BD*( 1) C 18 - H 25 0.01372 0.44929 204. BD*( 1) C 19 - C 20 0.00850 0.68348 205. BD*( 2) C 19 - C 20 0.02647 0.06277 206. BD*( 1) C 19 - H 23 0.01785 0.47384 207. BD*( 1) C 20 - H 21 0.00734 0.48576 208. BD*( 1) C 20 - H 22 0.01062 0.47781 ------------------------------- Total Lewis 84.40966 ( 98.1508%) Valence non-Lewis 1.46039 ( 1.6981%) Rydberg non-Lewis 0.12995 ( 0.1511%) ------------------------------- Total unit 1 86.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C12H14\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C12H14\\0,1\C\C,1,1.526812373\C,2,1.400386589,1,120.3622683\C,3,1.39 6057977,2,121.1016729,1,-179.7353065,0\C,4,1.395026247,3,120.1171328,2 ,-0.12410351,0\C,5,1.396370102,4,119.4230928,3,0.01810846,0\C,6,1.3948 30693,5,120.2433577,4,0.05457454,0\H,7,1.087398796,6,119.1736914,5,-17 9.9713579,0\H,6,1.087069346,5,120.0693489,4,-179.9313406,0\H,5,1.08671 3977,6,120.2624204,7,-179.9782397,0\H,4,1.087048936,5,120.1538873,6,17 9.9472166,0\H,3,1.087908178,4,119.5948433,5,179.8043346,0\C,1,1.512713 777,2,111.3752202,3,-117.279897,0\C,13,1.33256133,1,125.0475202,2,115. 0878583,0\H,14,1.088329016,13,121.774581,1,0.29601485,0\H,14,1.0867030 87,13,121.7553997,1,-179.7475979,0\H,13,1.091037585,1,115.7730493,2,-6 4.66968273,0\C,1,1.55752167,2,111.0306898,3,117.598667,0\C,18,1.504077 085,1,113.554705,2,-172.7194929,0\C,19,1.33306847,18,125.2961155,1,-12 4.9468798,0\H,20,1.086762144,19,121.8314853,18,-179.2346082,0\H,20,1.0 88416029,19,121.7031804,18,0.65213468,0\H,19,1.091734713,18,115.719838 7,1,55.47231823,0\H,18,1.099785894,1,107.4058063,2,-51.34805935,0\H,18 ,1.097359359,1,109.7915817,2,64.03370239,0\H,1,1.098384462,2,107.50006 59,3,0.40009209,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-465.6586502\ RMSD=7.400e-09\Dipole=0.0346199,-0.0555026,0.0814608\Quadrupole=3.2345 495,-4.1775555,0.943006,-0.3736453,-0.711374,-0.5480465\PG=C01 [X(C12H 14)]\\@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 3 minutes 42.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 42.5 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:49:04 2019.