Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610704/Gau-1772.inp" -scrdir="/scratch/webmo-5066/610704/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1773. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------- C11H14O ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 C 3 B9 4 A8 5 D7 0 H 10 B10 3 A9 4 D8 0 H 10 B11 3 A10 4 D9 0 H 10 B12 3 A11 4 D10 0 O 2 B13 3 A12 4 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 H 21 B21 20 A20 19 D19 0 H 21 B22 20 A21 19 D20 0 H 20 B23 19 A22 1 D21 0 H 19 B24 1 A23 2 D22 0 H 19 B25 1 A24 2 D23 0 Variables: B1 1.53011 B2 1.35933 B3 1.34406 B4 1.33948 B5 1.33691 B6 1.10358 B7 1.10396 B8 1.10331 B9 1.51287 B10 1.1142 B11 1.11368 B12 1.11403 B13 1.21155 B14 1.54126 B15 1.11439 B16 1.11424 B17 1.11468 B18 1.54363 B19 1.50923 B20 1.34051 B21 1.10212 B22 1.10152 B23 1.1037 B24 1.11516 B25 1.11508 A1 121.36278 A2 119.55044 A3 125.00935 A4 120.85302 A5 120.00673 A6 119.82403 A7 118.17689 A8 120.80498 A9 110.43694 A10 112.84478 A11 110.51994 A12 119.99995 A13 108.1171 A14 111.42512 A15 111.86003 A16 111.10872 A17 109.44563 A18 111.80142 A19 123.84096 A20 121.03513 A21 121.42029 A22 117.34358 A23 110.89144 A24 109.42316 D1 0.30738 D2 0.09845 D3 -0.13812 D4 -179.92612 D5 179.87225 D6 -179.9887 D7 -179.94284 D8 -120.07122 D9 -0.29935 D10 119.64222 D11 -179.89578 D12 -119.71685 D13 179.57271 D14 -60.65337 D15 59.70847 D16 120.13304 D17 -59.94685 D18 -110.52128 D19 179.56385 D20 -0.18897 D21 68.84757 D22 61.0065 D23 177.79413 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 1.530110 3 6 0 1.160715 0.000000 2.237579 4 6 0 2.335263 0.006273 1.584198 5 6 0 2.473463 0.014647 0.251888 6 6 0 1.402617 0.014653 -0.548501 7 1 0 1.532683 0.020381 -1.644372 8 1 0 3.482743 0.021478 -0.195377 9 1 0 3.263330 0.005939 2.180837 10 6 0 1.115365 -0.007990 3.749752 11 1 0 0.582989 -0.914764 4.118226 12 1 0 2.128265 -0.013292 4.212672 13 1 0 0.585658 0.895558 4.129327 14 8 0 -1.063343 -0.003720 2.110757 15 6 0 -0.726147 1.272202 -0.479271 16 1 0 -0.751309 1.331892 -1.591775 17 1 0 -1.782598 1.304682 -0.126593 18 1 0 -0.216312 2.190322 -0.105589 19 6 0 -0.730716 -1.258877 -0.513894 20 6 0 -0.064342 -2.526934 -0.038759 21 6 0 0.599827 -3.368102 -0.843928 22 1 0 1.075727 -4.278968 -0.445788 23 1 0 0.694283 -3.174605 -1.924196 24 1 0 -0.125940 -2.759036 1.038503 25 1 0 -1.791484 -1.271113 -0.170094 26 1 0 -0.765634 -1.238403 -1.628244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530110 0.000000 3 C 2.520717 1.359327 0.000000 4 C 2.821910 2.335897 1.344064 0.000000 5 C 2.486299 2.784256 2.380439 1.339485 0.000000 6 C 1.506122 2.507623 2.796600 2.327725 1.336912 7 H 2.247998 3.525177 3.899784 3.326860 2.116815 8 H 3.488285 3.886806 3.363264 2.117505 1.103965 9 H 3.924972 3.327582 2.103389 1.103307 2.084420 10 C 3.912128 2.484132 1.512874 2.485554 3.752332 11 H 4.258692 2.806246 2.169653 3.215598 4.402984 12 H 4.719777 3.424300 2.199392 2.636685 3.975897 13 H 4.265719 2.810862 2.170582 3.213974 4.401630 14 O 2.363473 1.211554 2.227673 3.439169 3.995588 15 C 1.541262 2.486644 3.544011 3.902910 3.514761 16 H 2.207295 3.476287 4.482602 4.622878 3.941241 17 H 2.212663 2.761253 3.994320 4.644293 4.463350 18 H 2.203509 2.742228 3.490580 3.759785 3.477965 19 C 1.543633 2.509317 3.568317 3.924642 3.532003 20 C 2.528050 2.975044 3.614951 3.848276 3.603410 21 C 3.523651 4.164128 4.599390 4.504879 4.019243 22 H 4.434578 4.834349 5.051460 4.906176 4.568977 23 H 3.776596 4.742613 5.255097 5.011949 4.251136 24 H 2.950700 2.805320 3.271932 3.741956 3.881878 25 H 2.203197 2.777740 4.015980 4.662542 4.474486 26 H 2.184266 3.477792 4.493222 4.635144 3.949276 6 7 8 9 10 6 C 0.000000 7 H 1.103578 0.000000 8 H 2.109897 2.429470 0.000000 9 H 3.303273 4.198520 2.386372 0.000000 10 C 4.307900 5.410317 4.601020 2.659970 0.000000 11 H 4.828452 5.914724 5.281315 3.432987 1.114198 12 H 4.816235 5.887344 4.611585 2.327466 1.113683 13 H 4.829647 5.915944 5.278274 3.428989 1.114032 14 O 3.626699 4.565186 5.097625 4.327251 2.726369 15 C 2.473430 2.833166 4.399961 4.959387 4.786929 16 H 2.731838 2.634284 4.646968 5.666399 5.814780 17 H 3.462337 3.865770 5.419886 5.698452 5.014714 18 H 2.747842 3.183627 4.288934 4.701827 4.633529 19 C 2.484791 2.835040 4.415201 4.981339 4.811591 20 C 2.978502 3.408416 4.370440 4.734496 4.699957 21 C 3.489238 3.604545 4.496785 5.256197 5.714720 22 H 4.307272 4.486626 4.934600 5.481350 5.987101 23 H 3.544805 3.314989 4.580314 5.793717 6.511409 24 H 3.542375 4.204047 4.719779 4.520748 4.057088 25 H 3.463910 3.858956 5.430368 5.719168 5.040877 26 H 2.727143 2.620507 4.657157 5.682432 5.828800 11 12 13 14 15 11 H 0.000000 12 H 1.791494 0.000000 13 H 1.810358 1.792370 0.000000 14 O 2.751425 3.821583 2.757268 0.000000 15 C 5.256771 5.640434 4.806440 2.906875 0.000000 16 H 6.279485 6.617634 5.891424 3.948413 1.114388 17 H 5.342325 5.988416 4.887625 2.689792 1.114238 18 H 5.302929 5.385196 4.500454 3.231636 1.114681 19 C 4.827088 5.662657 5.285256 2.928285 2.531320 20 C 4.505403 5.403757 5.432209 3.461940 3.881427 21 C 5.535533 6.257802 6.550745 4.776542 4.839794 22 H 5.691299 6.403521 6.924418 5.421189 5.836383 23 H 6.452142 7.050629 7.295421 5.424445 4.886668 24 H 3.659045 4.764021 4.838969 3.101648 4.349111 25 H 4.914753 6.012918 5.369384 2.709014 2.774704 26 H 5.911468 6.632636 6.287241 3.948823 2.761311 16 17 18 19 20 16 H 0.000000 17 H 1.791942 0.000000 18 H 1.797741 1.799459 0.000000 19 C 2.806125 2.797909 3.511168 0.000000 20 C 4.215961 4.200167 4.720177 1.509231 0.000000 21 C 4.947200 5.293905 5.666331 2.515571 1.340515 22 H 6.011082 6.280849 6.605817 3.519776 2.129566 23 H 4.744340 5.424973 5.737505 2.773010 2.133041 24 H 4.903585 4.540460 5.080675 2.241912 1.103703 25 H 3.143052 2.576178 3.803533 1.115158 2.139475 26 H 2.570594 3.123533 3.791621 1.115085 2.163004 21 22 23 24 25 21 C 0.000000 22 H 1.102122 0.000000 23 H 1.101518 1.884359 0.000000 24 H 2.107426 2.440761 3.102104 0.000000 25 H 3.251120 4.164625 3.588759 2.539422 0.000000 26 H 2.648632 3.746178 2.442912 3.135774 1.783155 26 26 H 0.000000 Stoichiometry C11H14O Framework group C1[X(C11H14O)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509515 0.821217 0.363475 2 6 0 -0.772855 0.564436 -0.430772 3 6 0 -1.637177 -0.423868 -0.078673 4 6 0 -1.367312 -1.190139 0.992079 5 6 0 -0.287158 -1.064722 1.774229 6 6 0 0.634023 -0.128148 1.526061 7 1 0 1.519227 -0.038012 2.178882 8 1 0 -0.151668 -1.741411 2.635898 9 1 0 -2.084186 -1.985764 1.257332 10 6 0 -2.889971 -0.648785 -0.896417 11 1 0 -2.627372 -0.892806 -1.951373 12 1 0 -3.512165 -1.488706 -0.512105 13 1 0 -3.529576 0.263317 -0.889863 14 8 0 -1.009023 1.261236 -1.393349 15 6 0 0.453929 2.260837 0.911101 16 1 0 1.362771 2.504634 1.508120 17 1 0 0.389366 3.013928 0.092437 18 1 0 -0.430985 2.404467 1.573529 19 6 0 1.731540 0.648251 -0.563639 20 6 0 1.802525 -0.743238 -1.143722 21 6 0 2.736628 -1.644681 -0.809311 22 1 0 2.740626 -2.651677 -1.257215 23 1 0 3.524533 -1.410170 -0.076131 24 1 0 1.028484 -1.026598 -1.877703 25 1 0 1.697466 1.377414 -1.406692 26 1 0 2.663538 0.874539 0.005208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191312 0.8214031 0.7741076 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 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 **** 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 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 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 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 208 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 706.8599689992 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= 4.13D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -502.753981884 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11282 -10.24333 -10.20788 -10.20342 -10.19983 Alpha occ. eigenvalues -- -10.19712 -10.19029 -10.19012 -10.18874 -10.18494 Alpha occ. eigenvalues -- -10.18307 -10.18184 -1.02953 -0.87151 -0.81664 Alpha occ. eigenvalues -- -0.77142 -0.75530 -0.68376 -0.68008 -0.67086 Alpha occ. eigenvalues -- -0.58824 -0.57729 -0.55165 -0.50138 -0.49717 Alpha occ. eigenvalues -- -0.46624 -0.44761 -0.43981 -0.42470 -0.41364 Alpha occ. eigenvalues -- -0.41289 -0.40121 -0.39557 -0.38381 -0.37385 Alpha occ. eigenvalues -- -0.36468 -0.35415 -0.34745 -0.33429 -0.33339 Alpha occ. eigenvalues -- -0.32622 -0.25421 -0.23182 -0.22399 Alpha virt. eigenvalues -- -0.07281 0.01850 0.03377 0.08189 0.10438 Alpha virt. eigenvalues -- 0.11055 0.11288 0.13082 0.13202 0.14601 Alpha virt. eigenvalues -- 0.15116 0.15637 0.17451 0.17956 0.18408 Alpha virt. eigenvalues -- 0.19304 0.20068 0.20233 0.23211 0.23946 Alpha virt. eigenvalues -- 0.25863 0.26746 0.28650 0.29991 0.33932 Alpha virt. eigenvalues -- 0.34876 0.37232 0.37852 0.46718 0.48797 Alpha virt. eigenvalues -- 0.49336 0.51016 0.51758 0.52857 0.54116 Alpha virt. eigenvalues -- 0.55139 0.57004 0.58026 0.59172 0.61344 Alpha virt. eigenvalues -- 0.61855 0.62942 0.63247 0.64441 0.65824 Alpha virt. eigenvalues -- 0.66977 0.67373 0.69330 0.70141 0.72133 Alpha virt. eigenvalues -- 0.73591 0.76512 0.76875 0.78518 0.79608 Alpha virt. eigenvalues -- 0.81590 0.82383 0.83338 0.84221 0.84463 Alpha virt. eigenvalues -- 0.85151 0.87192 0.88320 0.89501 0.89701 Alpha virt. eigenvalues -- 0.89924 0.91209 0.92059 0.92827 0.94201 Alpha virt. eigenvalues -- 0.94899 0.96495 0.96902 1.01230 1.05958 Alpha virt. eigenvalues -- 1.07132 1.08649 1.09909 1.10833 1.14109 Alpha virt. eigenvalues -- 1.16230 1.18654 1.22200 1.25323 1.30247 Alpha virt. eigenvalues -- 1.31326 1.33697 1.38625 1.40340 1.43531 Alpha virt. eigenvalues -- 1.45008 1.46075 1.49146 1.52074 1.56959 Alpha virt. eigenvalues -- 1.58886 1.65917 1.68821 1.70240 1.73377 Alpha virt. eigenvalues -- 1.76613 1.78829 1.81250 1.82672 1.84198 Alpha virt. eigenvalues -- 1.86629 1.89693 1.89956 1.90366 1.92882 Alpha virt. eigenvalues -- 1.94774 1.97711 1.98871 2.00797 2.02518 Alpha virt. eigenvalues -- 2.06121 2.08344 2.10344 2.12971 2.13837 Alpha virt. eigenvalues -- 2.14995 2.17811 2.19392 2.20869 2.25508 Alpha virt. eigenvalues -- 2.25747 2.28408 2.31020 2.32618 2.32687 Alpha virt. eigenvalues -- 2.35891 2.39030 2.40718 2.42703 2.47148 Alpha virt. eigenvalues -- 2.48381 2.52784 2.62178 2.63510 2.65751 Alpha virt. eigenvalues -- 2.69552 2.73866 2.74904 2.78832 2.80855 Alpha virt. eigenvalues -- 2.82404 2.88234 2.90758 2.96412 3.07424 Alpha virt. eigenvalues -- 3.24680 3.43117 4.09435 4.12247 4.14332 Alpha virt. eigenvalues -- 4.18216 4.21308 4.28104 4.31446 4.43252 Alpha virt. eigenvalues -- 4.43497 4.52881 4.67162 4.94803 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.11282 -10.24333 -10.20788 -10.20342 -10.19983 1 1 C 1S 0.00006 0.00287 0.99303 -0.02922 0.00035 2 2S 0.00035 -0.00038 0.05223 -0.00167 -0.00024 3 2PX 0.00002 0.00008 0.00002 0.00006 0.00003 4 2PY -0.00001 0.00008 -0.00008 0.00006 0.00002 5 2PZ 0.00003 -0.00007 0.00010 -0.00006 -0.00002 6 3S -0.00314 0.00861 -0.03736 0.00590 0.00258 7 3PX 0.00147 -0.00434 0.00401 -0.00316 -0.00103 8 3PY 0.00142 -0.00454 0.00365 -0.00296 -0.00126 9 3PZ -0.00044 0.00124 -0.00038 0.00074 0.00059 10 4XX 0.00000 -0.00034 -0.00837 0.00022 -0.00003 11 4YY 0.00004 -0.00017 -0.00829 0.00007 -0.00003 12 4ZZ 0.00006 -0.00032 -0.00828 -0.00003 -0.00004 13 4XY -0.00005 0.00013 -0.00012 0.00010 0.00003 14 4XZ -0.00004 -0.00015 -0.00005 0.00002 0.00002 15 4YZ 0.00002 -0.00007 0.00006 0.00011 -0.00003 16 2 C 1S -0.00006 0.99294 -0.00325 0.00012 -0.00021 17 2S 0.00017 0.05065 -0.00093 0.00016 0.00004 18 2PX 0.00002 -0.00010 -0.00007 0.00003 0.00002 19 2PY -0.00004 0.00030 -0.00003 -0.00000 -0.00000 20 2PZ 0.00004 -0.00050 0.00001 0.00002 0.00000 21 3S -0.00170 -0.01879 0.01007 -0.00492 -0.00436 22 3PX 0.00188 -0.00223 0.00700 -0.00162 0.00018 23 3PY -0.00400 0.00688 -0.00183 0.00005 0.00142 24 3PZ 0.00607 -0.00904 0.00767 -0.00141 -0.00136 25 4XX -0.00009 -0.00926 -0.00028 0.00002 0.00005 26 4YY -0.00039 -0.00894 -0.00016 0.00003 0.00008 27 4ZZ -0.00071 -0.00877 -0.00025 0.00003 0.00003 28 4XY 0.00018 0.00004 0.00003 -0.00002 0.00004 29 4XZ -0.00017 0.00014 -0.00011 -0.00001 -0.00004 30 4YZ 0.00050 -0.00064 -0.00004 0.00001 -0.00002 31 3 C 1S 0.00000 0.00570 -0.00008 -0.00015 0.02670 32 2S 0.00012 -0.00050 0.00019 -0.00024 0.00057 33 2PX 0.00008 -0.00044 -0.00002 -0.00009 -0.00015 34 2PY -0.00003 -0.00031 -0.00007 -0.00003 0.00018 35 2PZ 0.00010 -0.00005 0.00005 -0.00005 -0.00033 36 3S -0.00211 0.01150 -0.00549 0.00341 0.00954 37 3PX -0.00320 0.00825 -0.00387 0.00233 0.00408 38 3PY 0.00016 0.00249 0.00134 -0.00024 -0.00032 39 3PZ -0.00292 0.00417 -0.00467 0.00225 0.00381 40 4XX 0.00001 -0.00032 -0.00009 -0.00004 -0.00051 41 4YY -0.00011 -0.00041 0.00005 -0.00003 -0.00056 42 4ZZ -0.00010 -0.00033 -0.00000 -0.00001 -0.00051 43 4XY -0.00001 -0.00007 -0.00001 0.00002 -0.00006 44 4XZ 0.00002 0.00004 -0.00008 0.00002 0.00003 45 4YZ 0.00012 0.00006 -0.00006 -0.00006 0.00006 46 4 C 1S 0.00001 0.00008 -0.00035 0.00335 0.99167 47 2S 0.00005 -0.00001 -0.00035 0.00025 0.05042 48 2PX 0.00000 -0.00004 -0.00001 -0.00005 0.00039 49 2PY 0.00008 -0.00012 0.00001 -0.00003 0.00017 50 2PZ -0.00009 0.00008 -0.00001 -0.00002 0.00016 51 3S 0.00278 -0.00738 0.00906 -0.00559 -0.02094 52 3PX 0.00050 -0.00246 0.00213 -0.00153 -0.00365 53 3PY 0.00087 -0.00253 0.00282 -0.00209 -0.00390 54 3PZ -0.00053 0.00073 -0.00133 0.00100 0.00117 55 4XX 0.00002 0.00002 -0.00003 0.00007 -0.00943 56 4YY 0.00002 0.00004 -0.00007 -0.00001 -0.00964 57 4ZZ 0.00007 0.00004 -0.00001 -0.00001 -0.00937 58 4XY -0.00004 0.00003 0.00001 0.00004 -0.00000 59 4XZ 0.00003 0.00002 0.00007 0.00004 0.00033 60 4YZ -0.00001 -0.00007 -0.00005 0.00003 -0.00016 61 5 C 1S 0.00002 -0.00012 0.00069 0.02870 0.03609 62 2S 0.00011 -0.00037 0.00027 0.00057 0.00107 63 2PX 0.00001 0.00000 -0.00011 -0.00025 0.00030 64 2PY 0.00003 -0.00006 -0.00012 -0.00033 -0.00001 65 2PZ -0.00003 0.00007 0.00003 0.00013 0.00027 66 3S -0.00122 0.00554 -0.00642 0.01011 0.00925 67 3PX 0.00015 -0.00071 0.00133 0.00108 -0.00191 68 3PY -0.00055 0.00197 -0.00238 0.00392 0.00192 69 3PZ 0.00072 -0.00280 0.00379 -0.00340 -0.00374 70 4XX -0.00002 -0.00001 0.00001 -0.00064 -0.00080 71 4YY 0.00002 -0.00007 -0.00001 -0.00059 -0.00062 72 4ZZ 0.00003 -0.00006 0.00000 -0.00052 -0.00061 73 4XY -0.00004 0.00007 -0.00002 -0.00009 -0.00011 74 4XZ -0.00003 0.00005 0.00001 -0.00001 -0.00009 75 4YZ 0.00001 -0.00004 0.00003 -0.00003 -0.00004 76 6 C 1S 0.00001 0.00004 0.02896 0.99203 -0.00435 77 2S 0.00002 0.00017 0.00092 0.05004 -0.00018 78 2PX -0.00004 0.00007 0.00007 -0.00017 0.00003 79 2PY 0.00002 -0.00007 0.00004 0.00007 0.00002 80 2PZ -0.00006 0.00011 0.00002 -0.00027 -0.00001 81 3S 0.00155 -0.00601 0.01138 -0.01985 -0.00376 82 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0.000041 -0.000091 23 H 0.000044 0.000025 -0.000004 -0.000004 0.000023 0.000264 24 H -0.004906 0.006504 0.000232 -0.000211 0.000203 -0.000326 25 H -0.034464 -0.007923 0.000508 -0.000108 -0.000059 0.006293 26 H -0.034567 0.004971 -0.000112 -0.000072 0.000261 -0.007137 7 8 9 10 11 12 1 C -0.040037 0.005377 -0.000339 0.010775 -0.000106 -0.000024 2 C 0.002473 0.000299 0.005901 -0.056624 -0.003359 0.004729 3 C 0.000591 0.005540 -0.034680 0.338572 -0.025257 -0.034271 4 C 0.005300 -0.044079 0.347777 -0.069072 0.000372 -0.001593 5 C -0.031576 0.358645 -0.057371 0.010902 -0.000233 0.000360 6 C 0.342966 -0.045056 0.007670 -0.000735 0.000028 -0.000006 7 H 0.593357 -0.007030 -0.000285 0.000013 -0.000000 0.000000 8 H -0.007030 0.603658 -0.008521 -0.000174 0.000003 -0.000016 9 H -0.000285 -0.008521 0.614796 -0.013644 0.000249 0.006225 10 C 0.000013 -0.000174 -0.013644 5.203480 0.361182 0.356051 11 H -0.000000 0.000003 0.000249 0.361182 0.556242 -0.030399 12 H 0.000000 -0.000016 0.006225 0.356051 -0.030399 0.589500 13 H -0.000000 0.000003 0.000247 0.361955 -0.027612 -0.030286 14 O -0.000070 0.000002 -0.000137 0.002215 0.003802 0.000695 15 C -0.002356 -0.000195 0.000011 -0.000203 -0.000004 0.000001 16 H 0.003490 -0.000003 -0.000000 0.000004 -0.000000 -0.000000 17 H -0.000160 0.000004 0.000000 -0.000007 -0.000003 -0.000000 18 H -0.000044 -0.000039 0.000006 -0.000048 0.000000 0.000000 19 C -0.002381 -0.000180 0.000011 -0.000201 0.000023 0.000001 20 C -0.000461 0.000000 -0.000003 -0.000021 -0.000032 0.000000 21 C 0.000327 0.000049 -0.000005 0.000003 0.000001 -0.000000 22 H 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000264 0.000001 -0.000000 0.000000 0.000000 0.000000 24 H 0.000011 0.000002 0.000003 0.000017 0.000213 -0.000003 25 H -0.000150 0.000004 0.000000 -0.000008 0.000006 -0.000000 26 H 0.003492 -0.000002 -0.000000 0.000003 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000092 -0.105478 0.339535 -0.031624 -0.028872 -0.030913 2 C -0.002791 0.558397 -0.029863 0.004535 -0.006498 -0.003559 3 C -0.025529 -0.112599 0.002572 -0.000096 0.000429 0.000642 4 C 0.000161 0.006087 0.000502 -0.000070 -0.000109 0.000517 5 C -0.000231 0.000146 -0.000489 0.000201 -0.000019 0.000499 6 C 0.000035 0.005056 -0.045906 -0.005359 0.005622 -0.002137 7 H -0.000000 -0.000070 -0.002356 0.003490 -0.000160 -0.000044 8 H 0.000003 0.000002 -0.000195 -0.000003 0.000004 -0.000039 9 H 0.000247 -0.000137 0.000011 -0.000000 0.000000 0.000006 10 C 0.361955 0.002215 -0.000203 0.000004 -0.000007 -0.000048 11 H -0.027612 0.003802 -0.000004 -0.000000 -0.000003 0.000000 12 H -0.030286 0.000695 0.000001 -0.000000 -0.000000 0.000000 13 H 0.554077 0.003580 0.000016 -0.000000 0.000009 -0.000001 14 O 0.003580 8.134599 -0.004644 0.000114 0.009233 0.000127 15 C 0.000016 -0.004644 5.140199 0.363653 0.362322 0.366486 16 H -0.000000 0.000114 0.363653 0.586189 -0.029603 -0.030031 17 H 0.000009 0.009233 0.362322 -0.029603 0.540417 -0.026012 18 H -0.000001 0.000127 0.366486 -0.030031 -0.026012 0.568691 19 C -0.000008 -0.002669 -0.037061 -0.005410 -0.004158 0.004574 20 C 0.000003 -0.001523 0.004814 0.000009 0.000043 -0.000136 21 C -0.000000 0.000045 -0.000018 -0.000004 -0.000001 0.000001 22 H -0.000000 0.000000 0.000002 0.000000 -0.000000 -0.000000 23 H -0.000000 -0.000001 -0.000024 -0.000001 -0.000000 0.000000 24 H -0.000002 0.001061 -0.000012 -0.000002 -0.000004 0.000004 25 H -0.000002 0.009049 -0.004741 -0.000341 0.004338 0.000014 26 H -0.000000 0.000078 -0.004318 0.004069 -0.000376 -0.000050 19 20 21 22 23 24 1 C 0.331714 -0.046495 -0.004199 -0.000068 0.000044 -0.004906 2 C -0.034421 -0.005765 -0.000364 0.000009 0.000025 0.006504 3 C 0.002402 0.002213 0.000021 -0.000002 -0.000004 0.000232 4 C 0.000269 0.000105 -0.000287 -0.000001 -0.000004 -0.000211 5 C -0.000692 0.000696 0.000435 0.000041 0.000023 0.000203 6 C -0.046202 -0.007173 0.003979 -0.000091 0.000264 -0.000326 7 H -0.002381 -0.000461 0.000327 0.000001 0.000264 0.000011 8 H -0.000180 0.000000 0.000049 -0.000001 0.000001 0.000002 9 H 0.000011 -0.000003 -0.000005 -0.000000 -0.000000 0.000003 10 C -0.000201 -0.000021 0.000003 -0.000000 0.000000 0.000017 11 H 0.000023 -0.000032 0.000001 -0.000000 0.000000 0.000213 12 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000003 13 H -0.000008 0.000003 -0.000000 -0.000000 -0.000000 -0.000002 14 O -0.002669 -0.001523 0.000045 0.000000 -0.000001 0.001061 15 C -0.037061 0.004814 -0.000018 0.000002 -0.000024 -0.000012 16 H -0.005410 0.000009 -0.000004 0.000000 -0.000001 -0.000002 17 H -0.004158 0.000043 -0.000001 -0.000000 -0.000000 -0.000004 18 H 0.004574 -0.000136 0.000001 -0.000000 0.000000 0.000004 19 C 5.082644 0.392037 -0.033573 0.004653 -0.011378 -0.049780 20 C 0.392037 4.806758 0.668356 -0.025301 -0.036563 0.368319 21 C -0.033573 0.668356 5.022690 0.363089 0.367496 -0.045731 22 H 0.004653 -0.025301 0.363089 0.567832 -0.040826 -0.007077 23 H -0.011378 -0.036563 0.367496 -0.040826 0.576593 0.005434 24 H -0.049780 0.368319 -0.045731 -0.007077 0.005434 0.581781 25 H 0.357272 -0.030626 0.002265 -0.000200 0.000128 -0.002570 26 H 0.359993 -0.038239 -0.006507 0.000103 0.006632 0.004719 25 26 1 C -0.034464 -0.034567 2 C -0.007923 0.004971 3 C 0.000508 -0.000112 4 C -0.000108 -0.000072 5 C -0.000059 0.000261 6 C 0.006293 -0.007137 7 H -0.000150 0.003492 8 H 0.000004 -0.000002 9 H 0.000000 -0.000000 10 C -0.000008 0.000003 11 H 0.000006 0.000000 12 H -0.000000 -0.000000 13 H -0.000002 -0.000000 14 O 0.009049 0.000078 15 C -0.004741 -0.004318 16 H -0.000341 0.004069 17 H 0.004338 -0.000376 18 H 0.000014 -0.000050 19 C 0.357272 0.359993 20 C -0.030626 -0.038239 21 C 0.002265 -0.006507 22 H -0.000200 0.000103 23 H 0.000128 0.006632 24 H -0.002570 0.004719 25 H 0.566160 -0.033743 26 H -0.033743 0.605672 Mulliken charges: 1 1 C -0.027260 2 C 0.376211 3 C 0.151870 4 C -0.185690 5 C -0.093595 6 C -0.110519 7 H 0.132266 8 H 0.131708 9 H 0.132090 10 C -0.504434 11 H 0.164881 12 H 0.139036 13 H 0.166466 14 O -0.507165 15 C -0.450280 16 H 0.140281 17 H 0.173406 18 H 0.151409 19 C -0.307479 20 C -0.051017 21 C -0.338068 22 H 0.137837 23 H 0.131897 24 H 0.142121 25 H 0.168898 26 H 0.135131 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027260 2 C 0.376211 3 C 0.151870 4 C -0.053600 5 C 0.038113 6 C 0.021747 10 C -0.034051 14 O -0.507165 15 C 0.014816 19 C -0.003451 20 C 0.091104 21 C -0.068335 Electronic spatial extent (au): = 1919.2441 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6933 Y= -1.4823 Z= 2.4990 Tot= 2.9871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.7496 YY= -71.2076 ZZ= -73.1775 XY= 4.0236 XZ= -0.3968 YZ= 2.4358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6287 YY= 0.1706 ZZ= -1.7993 XY= 4.0236 XZ= -0.3968 YZ= 2.4358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0398 YYY= 0.6877 ZZZ= 2.6870 XYY= 0.5680 XXY= -2.1244 XXZ= 7.1537 XZZ= 1.7617 YZZ= -8.6100 YYZ= 3.6816 XYZ= -1.9734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1277.9226 YYYY= -704.9520 ZZZZ= -595.4339 XXXY= 1.8640 XXXZ= 31.0606 YYYX= -0.6173 YYYZ= -2.9370 ZZZX= 12.7366 ZZZY= -9.4258 XXYY= -322.1169 XXZZ= -325.8419 YYZZ= -213.1634 XXYZ= -2.7512 YYXZ= -13.7746 ZZXY= 10.1604 N-N= 7.068599689992D+02 E-N=-2.580420335493D+03 KE= 4.983791414259D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.112823 29.023829 2 O -10.243325 15.881256 3 O -10.207877 15.891081 4 O -10.203420 15.881159 5 O -10.199827 15.875277 6 O -10.197118 15.885788 7 O -10.190286 15.881814 8 O -10.190115 15.884213 9 O -10.188740 15.876847 10 O -10.184939 15.876213 11 O -10.183067 15.883803 12 O -10.181838 15.880943 13 O -1.029529 2.585013 14 O -0.871511 1.565206 15 O -0.816641 1.462506 16 O -0.771425 1.571887 17 O -0.755301 1.610948 18 O -0.683757 1.489825 19 O -0.680079 1.420921 20 O -0.670859 1.499986 21 O -0.588241 1.473548 22 O -0.577288 1.496528 23 O -0.551654 1.270350 24 O -0.501376 1.230077 25 O -0.497166 1.244099 26 O -0.466245 1.116123 27 O -0.447611 1.086314 28 O -0.439814 1.386695 29 O -0.424698 1.449860 30 O -0.413639 1.590543 31 O -0.412891 1.067505 32 O -0.401210 1.095017 33 O -0.395574 1.219004 34 O -0.383807 1.313180 35 O -0.373848 1.230069 36 O -0.364676 1.280256 37 O -0.354150 1.308342 38 O -0.347454 1.427898 39 O -0.334295 1.469367 40 O -0.333388 1.291088 41 O -0.326224 1.367073 42 O -0.254211 1.150531 43 O -0.231818 2.285943 44 O -0.223992 1.411644 45 V -0.072813 1.566966 46 V 0.018503 1.315779 47 V 0.033771 1.606806 48 V 0.081886 0.943162 49 V 0.104381 0.987315 50 V 0.110554 0.960077 51 V 0.112880 1.390285 52 V 0.130817 1.117354 53 V 0.132017 1.097305 54 V 0.146006 1.027498 55 V 0.151161 1.031026 56 V 0.156370 1.073718 57 V 0.174514 1.152209 58 V 0.179563 1.124997 59 V 0.184080 1.245861 60 V 0.193043 1.139293 61 V 0.200677 1.149284 62 V 0.202325 1.283885 63 V 0.232107 1.661253 64 V 0.239462 1.651960 65 V 0.258632 1.810568 66 V 0.267462 1.731006 67 V 0.286499 1.636303 68 V 0.299910 1.511887 69 V 0.339321 1.791593 70 V 0.348758 1.399340 71 V 0.372319 1.730980 72 V 0.378521 1.425208 73 V 0.467179 1.783475 74 V 0.487969 1.801685 75 V 0.493357 1.839909 76 V 0.510156 2.042870 77 V 0.517582 1.832563 78 V 0.528573 2.510301 79 V 0.541163 1.996819 80 V 0.551395 1.942302 81 V 0.570041 2.254563 82 V 0.580264 2.215112 83 V 0.591716 2.215972 84 V 0.613437 2.119260 85 V 0.618545 2.035429 86 V 0.629418 2.227550 87 V 0.632472 2.361880 88 V 0.644408 2.249309 89 V 0.658245 2.347145 90 V 0.669772 2.343169 91 V 0.673731 2.409512 92 V 0.693300 2.367367 93 V 0.701410 2.205739 94 V 0.721333 2.514308 95 V 0.735911 2.460475 96 V 0.765121 2.348803 97 V 0.768754 2.468461 98 V 0.785175 2.387716 99 V 0.796079 2.514345 100 V 0.815904 2.416860 101 V 0.823829 2.803018 102 V 0.833384 2.527038 103 V 0.842207 2.591289 104 V 0.844627 2.618503 105 V 0.851513 2.568749 106 V 0.871924 2.480103 107 V 0.883200 2.577109 108 V 0.895013 2.533041 109 V 0.897012 2.598422 110 V 0.899237 2.602307 111 V 0.912094 2.457008 112 V 0.920593 2.701549 113 V 0.928271 2.310328 114 V 0.942007 2.615434 115 V 0.948987 2.712959 116 V 0.964949 2.503781 117 V 0.969020 2.522120 118 V 1.012298 2.810248 119 V 1.059579 2.593634 120 V 1.071321 2.534213 121 V 1.086491 2.418812 122 V 1.099089 2.830348 123 V 1.108330 2.420066 124 V 1.141089 2.545023 125 V 1.162305 2.715049 126 V 1.186536 2.490457 127 V 1.221998 2.466180 128 V 1.253226 2.488651 129 V 1.302474 2.412800 130 V 1.313262 2.465405 131 V 1.336975 2.526061 132 V 1.386250 2.669218 133 V 1.403400 2.617175 134 V 1.435306 2.617331 135 V 1.450077 2.639906 136 V 1.460755 2.625774 137 V 1.491463 2.732894 138 V 1.520739 2.751539 139 V 1.569592 2.728154 140 V 1.588858 2.767087 141 V 1.659168 2.884248 142 V 1.688207 3.029901 143 V 1.702401 2.858762 144 V 1.733773 3.045124 145 V 1.766131 3.127549 146 V 1.788291 3.169546 147 V 1.812505 3.141457 148 V 1.826718 3.104620 149 V 1.841977 3.089984 150 V 1.866292 3.299352 151 V 1.896932 3.103610 152 V 1.899560 3.299681 153 V 1.903661 3.348071 154 V 1.928820 3.380420 155 V 1.947743 3.262727 156 V 1.977112 3.317158 157 V 1.988714 3.355631 158 V 2.007974 3.445886 159 V 2.025183 3.271803 160 V 2.061214 3.344239 161 V 2.083440 3.389803 162 V 2.103442 3.544473 163 V 2.129709 3.413894 164 V 2.138373 3.692126 165 V 2.149945 3.449193 166 V 2.178113 3.554109 167 V 2.193922 3.530004 168 V 2.208686 3.601989 169 V 2.255077 3.702274 170 V 2.257471 3.528013 171 V 2.284082 3.731548 172 V 2.310195 3.782444 173 V 2.326182 3.794493 174 V 2.326873 3.683731 175 V 2.358907 3.736993 176 V 2.390304 3.741160 177 V 2.407175 4.001057 178 V 2.427029 3.786661 179 V 2.471481 3.875339 180 V 2.483809 3.848980 181 V 2.527845 4.055324 182 V 2.621776 4.205137 183 V 2.635101 4.044087 184 V 2.657509 4.088419 185 V 2.695520 4.579752 186 V 2.738663 4.098411 187 V 2.749035 4.315897 188 V 2.788320 4.610751 189 V 2.808549 4.599509 190 V 2.824040 4.603855 191 V 2.882336 4.529968 192 V 2.907580 4.652961 193 V 2.964115 4.876893 194 V 3.074242 5.140619 195 V 3.246800 4.990350 196 V 3.431170 5.415841 197 V 4.094346 10.138829 198 V 4.122466 10.351207 199 V 4.143325 10.173143 200 V 4.182162 10.245180 201 V 4.213083 10.235237 202 V 4.281036 10.289661 203 V 4.314459 10.354864 204 V 4.432518 10.432914 205 V 4.434975 10.236773 206 V 4.528806 10.882778 207 V 4.671616 10.708241 208 V 4.948028 11.712607 Total kinetic energy from orbitals= 4.983791414259D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C11H14O Storage needed: 132054 in NPA, 174371 in NBO ( 104853960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99899 -10.06058 2 C 1 S Val( 2S) 0.92382 -0.19775 3 C 1 S Ryd( 3S) 0.00065 1.74722 4 C 1 S Ryd( 4S) 0.00003 4.46201 5 C 1 px Val( 2p) 1.08581 -0.09434 6 C 1 px Ryd( 3p) 0.00333 0.89206 7 C 1 py Val( 2p) 1.07505 -0.09662 8 C 1 py Ryd( 3p) 0.00488 0.95258 9 C 1 pz Val( 2p) 1.06507 -0.09285 10 C 1 pz Ryd( 3p) 0.00361 0.87667 11 C 1 dxy Ryd( 3d) 0.00057 2.11526 12 C 1 dxz Ryd( 3d) 0.00080 2.35641 13 C 1 dyz Ryd( 3d) 0.00094 2.31533 14 C 1 dx2y2 Ryd( 3d) 0.00086 2.32938 15 C 1 dz2 Ryd( 3d) 0.00065 2.08313 16 C 2 S Cor( 1S) 1.99897 -10.09118 17 C 2 S Val( 2S) 0.79674 -0.08836 18 C 2 S Ryd( 3S) 0.00624 1.33226 19 C 2 S Ryd( 4S) 0.00025 3.84580 20 C 2 px Val( 2p) 0.96941 -0.03504 21 C 2 px Ryd( 3p) 0.00581 0.99073 22 C 2 py Val( 2p) 0.86995 -0.03663 23 C 2 py Ryd( 3p) 0.00863 0.88399 24 C 2 pz Val( 2p) 0.81323 -0.02123 25 C 2 pz Ryd( 3p) 0.01333 0.89479 26 C 2 dxy Ryd( 3d) 0.00094 2.45934 27 C 2 dxz Ryd( 3d) 0.00180 2.42685 28 C 2 dyz Ryd( 3d) 0.00088 2.54075 29 C 2 dx2y2 Ryd( 3d) 0.00124 2.24454 30 C 2 dz2 Ryd( 3d) 0.00139 2.39163 31 C 3 S Cor( 1S) 1.99879 -10.02189 32 C 3 S Val( 2S) 0.88115 -0.11420 33 C 3 S Ryd( 3S) 0.00116 1.07326 34 C 3 S Ryd( 4S) 0.00009 4.16785 35 C 3 px Val( 2p) 1.07266 -0.06029 36 C 3 px Ryd( 3p) 0.00413 1.10556 37 C 3 py Val( 2p) 1.06687 -0.06131 38 C 3 py Ryd( 3p) 0.00389 0.88409 39 C 3 pz Val( 2p) 1.06381 -0.05654 40 C 3 pz Ryd( 3p) 0.00415 0.93125 41 C 3 dxy Ryd( 3d) 0.00084 2.34000 42 C 3 dxz Ryd( 3d) 0.00048 2.32487 43 C 3 dyz Ryd( 3d) 0.00045 2.42298 44 C 3 dx2y2 Ryd( 3d) 0.00038 2.16594 45 C 3 dz2 Ryd( 3d) 0.00087 2.14341 46 C 4 S Cor( 1S) 1.99891 -10.03385 47 C 4 S Val( 2S) 0.92970 -0.13964 48 C 4 S Ryd( 3S) 0.00077 1.49490 49 C 4 S Ryd( 4S) 0.00008 3.70672 50 C 4 px Val( 2p) 1.09363 -0.06578 51 C 4 px Ryd( 3p) 0.00402 0.92123 52 C 4 py Val( 2p) 1.08262 -0.08161 53 C 4 py Ryd( 3p) 0.00366 0.90809 54 C 4 pz Val( 2p) 1.03778 -0.05742 55 C 4 pz Ryd( 3p) 0.00311 0.73496 56 C 4 dxy Ryd( 3d) 0.00079 2.17598 57 C 4 dxz Ryd( 3d) 0.00057 2.38090 58 C 4 dyz Ryd( 3d) 0.00052 2.31038 59 C 4 dx2y2 Ryd( 3d) 0.00052 2.04757 60 C 4 dz2 Ryd( 3d) 0.00072 2.13929 61 C 5 S Cor( 1S) 1.99886 -10.02445 62 C 5 S Val( 2S) 0.93205 -0.14263 63 C 5 S Ryd( 3S) 0.00099 1.35194 64 C 5 S Ryd( 4S) 0.00004 3.84473 65 C 5 px Val( 2p) 1.07727 -0.05500 66 C 5 px Ryd( 3p) 0.00449 0.67931 67 C 5 py Val( 2p) 1.11681 -0.08155 68 C 5 py Ryd( 3p) 0.00391 0.82661 69 C 5 pz Val( 2p) 1.14294 -0.07863 70 C 5 pz Ryd( 3p) 0.00419 0.94854 71 C 5 dxy Ryd( 3d) 0.00044 2.34046 72 C 5 dxz Ryd( 3d) 0.00061 2.30730 73 C 5 dyz Ryd( 3d) 0.00068 2.18515 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.15775 75 C 5 dz2 Ryd( 3d) 0.00054 2.03549 76 C 6 S Cor( 1S) 1.99904 -10.05299 77 C 6 S Val( 2S) 0.95982 -0.18058 78 C 6 S Ryd( 3S) 0.00204 1.11498 79 C 6 S Ryd( 4S) 0.00007 4.29654 80 C 6 px Val( 2p) 1.11233 -0.07167 81 C 6 px Ryd( 3p) 0.00381 0.95149 82 C 6 py Val( 2p) 0.98630 -0.06510 83 C 6 py Ryd( 3p) 0.00384 0.71621 84 C 6 pz Val( 2p) 1.03543 -0.07017 85 C 6 pz Ryd( 3p) 0.00445 0.86679 86 C 6 dxy Ryd( 3d) 0.00041 2.30791 87 C 6 dxz Ryd( 3d) 0.00096 2.14214 88 C 6 dyz Ryd( 3d) 0.00050 2.24897 89 C 6 dx2y2 Ryd( 3d) 0.00087 2.07955 90 C 6 dz2 Ryd( 3d) 0.00036 2.08291 91 H 7 S Val( 1S) 0.76632 0.07168 92 H 7 S Ryd( 2S) 0.00121 0.59236 93 H 8 S Val( 1S) 0.75689 0.07382 94 H 8 S Ryd( 2S) 0.00109 0.57315 95 H 9 S Val( 1S) 0.76511 0.07002 96 H 9 S Ryd( 2S) 0.00134 0.59432 97 C 10 S Cor( 1S) 1.99942 -10.05546 98 C 10 S Val( 2S) 1.10576 -0.25518 99 C 10 S Ryd( 3S) 0.00043 1.30032 100 C 10 S Ryd( 4S) 0.00001 4.23627 101 C 10 px Val( 2p) 1.12546 -0.07008 102 C 10 px Ryd( 3p) 0.00159 0.59121 103 C 10 py Val( 2p) 1.24365 -0.08417 104 C 10 py Ryd( 3p) 0.00264 0.68826 105 C 10 pz Val( 2p) 1.20216 -0.08021 106 C 10 pz Ryd( 3p) 0.00166 0.62418 107 C 10 dxy Ryd( 3d) 0.00102 2.21789 108 C 10 dxz Ryd( 3d) 0.00057 2.13580 109 C 10 dyz Ryd( 3d) 0.00039 2.00263 110 C 10 dx2y2 Ryd( 3d) 0.00036 1.96875 111 C 10 dz2 Ryd( 3d) 0.00091 2.16935 112 H 11 S Val( 1S) 0.74833 0.08425 113 H 11 S Ryd( 2S) 0.00131 0.67060 114 H 12 S Val( 1S) 0.76910 0.07222 115 H 12 S Ryd( 2S) 0.00082 0.67074 116 H 13 S Val( 1S) 0.74741 0.08520 117 H 13 S Ryd( 2S) 0.00128 0.66900 118 O 14 S Cor( 1S) 1.99980 -18.83806 119 O 14 S Val( 2S) 1.68058 -0.85557 120 O 14 S Ryd( 3S) 0.00030 2.18435 121 O 14 S Ryd( 4S) 0.00008 3.54536 122 O 14 px Val( 2p) 1.75658 -0.23219 123 O 14 px Ryd( 3p) 0.00257 1.21350 124 O 14 py Val( 2p) 1.58418 -0.24353 125 O 14 py Ryd( 3p) 0.00121 1.22361 126 O 14 pz Val( 2p) 1.52803 -0.25773 127 O 14 pz Ryd( 3p) 0.00061 1.27765 128 O 14 dxy Ryd( 3d) 0.00157 1.94685 129 O 14 dxz Ryd( 3d) 0.00265 2.06117 130 O 14 dyz Ryd( 3d) 0.00367 2.37278 131 O 14 dx2y2 Ryd( 3d) 0.00151 1.96489 132 O 14 dz2 Ryd( 3d) 0.00401 2.04276 133 C 15 S Cor( 1S) 1.99937 -10.05967 134 C 15 S Val( 2S) 1.10228 -0.26678 135 C 15 S Ryd( 3S) 0.00040 1.31793 136 C 15 S Ryd( 4S) 0.00002 4.23646 137 C 15 px Val( 2p) 1.24574 -0.09420 138 C 15 px Ryd( 3p) 0.00258 0.74435 139 C 15 py Val( 2p) 1.07163 -0.07933 140 C 15 py Ryd( 3p) 0.00151 0.59147 141 C 15 pz Val( 2p) 1.23096 -0.09156 142 C 15 pz Ryd( 3p) 0.00205 0.70937 143 C 15 dxy Ryd( 3d) 0.00026 1.97751 144 C 15 dxz Ryd( 3d) 0.00109 2.16936 145 C 15 dyz Ryd( 3d) 0.00096 2.18649 146 C 15 dx2y2 Ryd( 3d) 0.00091 2.21379 147 C 15 dz2 Ryd( 3d) 0.00018 1.93592 148 H 16 S Val( 1S) 0.76575 0.06844 149 H 16 S Ryd( 2S) 0.00100 0.66803 150 H 17 S Val( 1S) 0.74287 0.08882 151 H 17 S Ryd( 2S) 0.00167 0.67973 152 H 18 S Val( 1S) 0.75736 0.07488 153 H 18 S Ryd( 2S) 0.00087 0.66210 154 C 19 S Cor( 1S) 1.99920 -10.05697 155 C 19 S Val( 2S) 1.03110 -0.23650 156 C 19 S Ryd( 3S) 0.00092 1.40646 157 C 19 S Ryd( 4S) 0.00003 4.30825 158 C 19 px Val( 2p) 1.12411 -0.08534 159 C 19 px Ryd( 3p) 0.00392 0.76646 160 C 19 py Val( 2p) 1.13156 -0.08517 161 C 19 py Ryd( 3p) 0.00348 0.73819 162 C 19 pz Val( 2p) 1.16751 -0.08919 163 C 19 pz Ryd( 3p) 0.00369 0.81797 164 C 19 dxy Ryd( 3d) 0.00035 2.01048 165 C 19 dxz Ryd( 3d) 0.00085 2.21425 166 C 19 dyz Ryd( 3d) 0.00108 2.22671 167 C 19 dx2y2 Ryd( 3d) 0.00097 2.27254 168 C 19 dz2 Ryd( 3d) 0.00040 1.98995 169 C 20 S Cor( 1S) 1.99910 -10.04738 170 C 20 S Val( 2S) 0.98030 -0.19111 171 C 20 S Ryd( 3S) 0.00186 1.03986 172 C 20 S Ryd( 4S) 0.00004 4.25101 173 C 20 px Val( 2p) 1.11618 -0.06895 174 C 20 px Ryd( 3p) 0.00344 0.85715 175 C 20 py Val( 2p) 1.04088 -0.04080 176 C 20 py Ryd( 3p) 0.00429 0.74305 177 C 20 pz Val( 2p) 1.07074 -0.07598 178 C 20 pz Ryd( 3p) 0.00313 0.82761 179 C 20 dxy Ryd( 3d) 0.00049 2.30012 180 C 20 dxz Ryd( 3d) 0.00077 2.15557 181 C 20 dyz Ryd( 3d) 0.00070 2.15798 182 C 20 dx2y2 Ryd( 3d) 0.00079 2.19441 183 C 20 dz2 Ryd( 3d) 0.00024 1.97389 184 C 21 S Cor( 1S) 1.99908 -10.04440 185 C 21 S Val( 2S) 1.06106 -0.21616 186 C 21 S Ryd( 3S) 0.00076 1.13089 187 C 21 S Ryd( 4S) 0.00001 3.94045 188 C 21 px Val( 2p) 1.10658 -0.06313 189 C 21 px Ryd( 3p) 0.00237 0.62927 190 C 21 py Val( 2p) 1.15460 -0.04958 191 C 21 py Ryd( 3p) 0.00300 0.74004 192 C 21 pz Val( 2p) 1.09771 -0.07779 193 C 21 pz Ryd( 3p) 0.00248 0.73485 194 C 21 dxy Ryd( 3d) 0.00036 2.17925 195 C 21 dxz Ryd( 3d) 0.00072 2.13615 196 C 21 dyz Ryd( 3d) 0.00067 2.02720 197 C 21 dx2y2 Ryd( 3d) 0.00085 2.12084 198 C 21 dz2 Ryd( 3d) 0.00022 1.88355 199 H 22 S Val( 1S) 0.77847 0.08040 200 H 22 S Ryd( 2S) 0.00071 0.61496 201 H 23 S Val( 1S) 0.78897 0.07326 202 H 23 S Ryd( 2S) 0.00094 0.62890 203 H 24 S Val( 1S) 0.76621 0.08778 204 H 24 S Ryd( 2S) 0.00114 0.64190 205 H 25 S Val( 1S) 0.73033 0.09025 206 H 25 S Ryd( 2S) 0.00210 0.68436 207 H 26 S Val( 1S) 0.75827 0.07041 208 H 26 S Ryd( 2S) 0.00153 0.68379 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.16507 1.99899 4.14975 0.01633 6.16507 C 2 0.51117 1.99897 3.44933 0.04053 5.48883 C 3 -0.09971 1.99879 4.08449 0.01642 6.09971 C 4 -0.15739 1.99891 4.14373 0.01475 6.15739 C 5 -0.28444 1.99886 4.26907 0.01651 6.28444 C 6 -0.11024 1.99904 4.09389 0.01731 6.11024 H 7 0.23247 0.00000 0.76632 0.00121 0.76753 H 8 0.24202 0.00000 0.75689 0.00109 0.75798 H 9 0.23356 0.00000 0.76511 0.00134 0.76644 C 10 -0.68605 1.99942 4.67704 0.00959 6.68605 H 11 0.25036 0.00000 0.74833 0.00131 0.74964 H 12 0.23008 0.00000 0.76910 0.00082 0.76992 H 13 0.25131 0.00000 0.74741 0.00128 0.74869 O 14 -0.56734 1.99980 6.54936 0.01818 8.56734 C 15 -0.65993 1.99937 4.65060 0.00996 6.65993 H 16 0.23324 0.00000 0.76575 0.00100 0.76676 H 17 0.25546 0.00000 0.74287 0.00167 0.74454 H 18 0.24177 0.00000 0.75736 0.00087 0.75823 C 19 -0.46918 1.99920 4.45428 0.01569 6.46918 C 20 -0.22296 1.99910 4.20811 0.01575 6.22296 C 21 -0.43047 1.99908 4.41996 0.01144 6.43047 H 22 0.22082 0.00000 0.77847 0.00071 0.77918 H 23 0.21009 0.00000 0.78897 0.00094 0.78991 H 24 0.23265 0.00000 0.76621 0.00114 0.76735 H 25 0.26757 0.00000 0.73033 0.00210 0.73243 H 26 0.24020 0.00000 0.75827 0.00153 0.75980 ======================================================================= * Total * 0.00000 23.98953 63.79099 0.21947 88.00000 Natural Population -------------------------------------------------------- Core 23.98953 ( 99.9564% of 24) Valence 63.79099 ( 99.6734% of 64) Natural Minimal Basis 87.78053 ( 99.7506% of 88) Natural Rydberg Basis 0.21947 ( 0.2494% of 88) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.92)2p( 3.23)3p( 0.01) C 2 [core]2S( 0.80)2p( 2.65)3S( 0.01)3p( 0.03)3d( 0.01) C 3 [core]2S( 0.88)2p( 3.20)3p( 0.01) C 4 [core]2S( 0.93)2p( 3.21)3p( 0.01) C 5 [core]2S( 0.93)2p( 3.34)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.13)3p( 0.01) H 7 1S( 0.77) H 8 1S( 0.76) H 9 1S( 0.77) C 10 [core]2S( 1.11)2p( 3.57)3p( 0.01) H 11 1S( 0.75) H 12 1S( 0.77) H 13 1S( 0.75) O 14 [core]2S( 1.68)2p( 4.87)3d( 0.01) C 15 [core]2S( 1.10)2p( 3.55)3p( 0.01) H 16 1S( 0.77) H 17 1S( 0.74) H 18 1S( 0.76) C 19 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 20 [core]2S( 0.98)2p( 3.23)3p( 0.01) C 21 [core]2S( 1.06)2p( 3.36)3p( 0.01) H 22 1S( 0.78) H 23 1S( 0.79) H 24 1S( 0.77) H 25 1S( 0.73) H 26 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 85.27081 2.72919 12 28 0 4 3 3 0.74 2(2) 1.90 85.27081 2.72919 12 28 0 4 3 3 0.74 3(1) 1.80 86.07727 1.92273 12 29 0 3 1 3 0.59 4(2) 1.80 86.07727 1.92273 12 29 0 3 1 3 0.59 5(1) 1.70 86.81407 1.18593 12 30 0 2 0 3 0.21 6(2) 1.70 86.81407 1.18593 12 30 0 2 0 3 0.21 7(1) 1.60 86.81407 1.18593 12 30 0 2 0 3 0.21 8(2) 1.60 86.81407 1.18593 12 30 0 2 0 3 0.21 9(1) 1.50 86.81407 1.18593 12 30 0 2 0 3 0.21 10(2) 1.50 86.81407 1.18593 12 30 0 2 0 3 0.21 11(1) 1.70 86.81407 1.18593 12 30 0 2 0 3 0.21 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 23.98957 ( 99.957% of 24) Valence Lewis 62.82450 ( 98.163% of 64) ================== ============================ Total Lewis 86.81407 ( 98.652% of 88) ----------------------------------------------------- Valence non-Lewis 1.03147 ( 1.172% of 88) Rydberg non-Lewis 0.15446 ( 0.176% of 88) ================== ============================ Total non-Lewis 1.18593 ( 1.348% of 88) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96499) BD ( 1) C 1 - C 2 ( 52.45%) 0.7242* C 1 s( 24.74%)p 3.04( 75.21%)d 0.00( 0.05%) -0.0001 0.4974 0.0053 0.0000 -0.7285 0.0070 -0.1650 0.0155 -0.4402 -0.0058 0.0079 0.0158 0.0039 0.0132 -0.0037 ( 47.55%) 0.6896* C 2 s( 32.78%)p 2.05( 67.17%)d 0.00( 0.04%) -0.0000 0.5719 0.0279 0.0002 0.6927 -0.0254 0.1486 0.0022 0.4109 -0.0189 0.0013 0.0162 0.0038 0.0120 -0.0003 2. (1.96906) BD ( 1) C 1 - C 6 ( 51.39%) 0.7168* C 1 s( 25.40%)p 2.94( 74.55%)d 0.00( 0.05%) -0.0000 0.5040 -0.0028 -0.0000 0.0681 0.0090 -0.5495 0.0033 0.6623 0.0093 -0.0015 0.0025 -0.0192 -0.0075 0.0086 ( 48.61%) 0.6972* C 6 s( 32.98%)p 2.03( 66.97%)d 0.00( 0.04%) 0.0001 0.5742 0.0097 0.0013 -0.0588 0.0163 0.5184 0.0062 -0.6301 0.0104 -0.0016 0.0059 -0.0174 -0.0047 0.0085 3. (1.95126) BD ( 1) C 1 - C 15 ( 52.58%) 0.7251* C 1 s( 24.69%)p 3.05( 75.28%)d 0.00( 0.04%) -0.0000 0.4968 -0.0051 0.0001 -0.0267 -0.0025 0.8136 -0.0010 0.3000 0.0011 -0.0021 -0.0012 0.0118 -0.0137 -0.0055 ( 47.42%) 0.6886* C 15 s( 28.76%)p 2.47( 71.19%)d 0.00( 0.04%) 0.0009 0.5363 -0.0075 0.0030 0.0338 0.0012 -0.7863 -0.0041 -0.3042 -0.0025 -0.0014 -0.0005 0.0119 -0.0159 -0.0070 4. (1.94314) BD ( 1) C 1 - C 19 ( 51.90%) 0.7204* C 1 s( 25.15%)p 2.97( 74.81%)d 0.00( 0.04%) 0.0001 0.5015 -0.0010 0.0007 0.6806 0.0004 -0.0899 0.0091 -0.5260 0.0026 -0.0036 -0.0155 0.0032 0.0094 0.0009 ( 48.10%) 0.6936* C 19 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0007 0.5230 -0.0055 0.0024 -0.6788 0.0006 0.1023 0.0131 0.5045 0.0063 -0.0014 -0.0169 0.0013 0.0115 0.0002 5. (1.97499) BD ( 1) C 2 - C 3 ( 48.52%) 0.6966* C 2 s( 38.40%)p 1.60( 61.55%)d 0.00( 0.05%) -0.0000 -0.6196 -0.0007 -0.0015 0.5068 0.0109 0.5658 -0.0041 -0.1958 0.0115 -0.0165 0.0100 0.0049 0.0037 0.0095 ( 51.48%) 0.7175* C 3 s( 34.14%)p 1.93( 65.81%)d 0.00( 0.05%) 0.0002 -0.5843 -0.0029 -0.0023 -0.5071 0.0090 -0.5940 -0.0045 0.2189 0.0123 -0.0184 0.0049 0.0055 0.0006 0.0096 6. (1.99332) BD ( 1) C 2 - O 14 ( 34.70%) 0.5891* C 2 s( 28.72%)p 2.48( 71.18%)d 0.00( 0.10%) -0.0002 0.5340 -0.0450 -0.0044 -0.1508 -0.0121 0.4905 0.0382 -0.6665 -0.0517 -0.0090 0.0077 -0.0236 -0.0086 0.0153 ( 65.30%) 0.8081* O 14 s( 44.19%)p 1.26( 55.49%)d 0.01( 0.32%) 0.0000 0.6647 -0.0086 -0.0006 0.1575 -0.0028 -0.4227 0.0058 0.5927 -0.0091 -0.0135 0.0146 -0.0434 -0.0148 0.0258 7. (1.95789) BD ( 2) C 2 - O 14 ( 33.16%) 0.5759* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0029 -0.0018 0.0001 -0.4885 0.0138 0.6438 -0.0185 0.5869 -0.0186 -0.0171 0.0083 -0.0092 -0.0063 -0.0316 ( 66.84%) 0.8175* O 14 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0017 -0.0002 -0.0001 -0.4873 0.0064 0.6439 -0.0085 0.5870 -0.0078 0.0229 -0.0152 0.0096 0.0154 0.0452 8. (1.97259) BD ( 1) C 3 - C 4 ( 50.29%) 0.7091* C 3 s( 34.91%)p 1.86( 65.06%)d 0.00( 0.03%) -0.0001 0.5907 -0.0108 0.0007 0.1458 -0.0156 -0.4698 -0.0186 0.6387 0.0072 -0.0046 0.0078 -0.0130 -0.0025 0.0087 ( 49.71%) 0.7051* C 4 s( 37.20%)p 1.69( 62.77%)d 0.00( 0.03%) -0.0001 0.6099 -0.0055 0.0033 -0.1623 -0.0226 0.4488 -0.0067 -0.6318 -0.0118 -0.0014 0.0031 -0.0157 -0.0058 0.0071 9. (1.75011) BD ( 2) C 3 - C 4 ( 52.85%) 0.7270* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0004 0.0005 -0.0000 0.4972 -0.0030 -0.6403 0.0031 -0.5849 0.0031 -0.0126 -0.0003 -0.0094 0.0053 -0.0188 ( 47.15%) 0.6867* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 -0.0003 -0.0001 0.4972 -0.0037 -0.6417 0.0049 -0.5834 0.0046 0.0061 -0.0104 -0.0003 0.0136 0.0161 10. (1.97690) BD ( 1) C 3 - C 10 ( 51.49%) 0.7176* C 3 s( 30.92%)p 2.23( 69.06%)d 0.00( 0.02%) -0.0003 0.5561 0.0025 -0.0034 -0.6883 0.0091 -0.1244 -0.0014 -0.4486 0.0094 0.0039 0.0116 0.0002 0.0080 -0.0006 ( 48.51%) 0.6965* C 10 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.05%) 0.0004 0.5325 -0.0117 0.0014 0.6980 0.0045 0.1191 -0.0021 0.4630 0.0062 0.0038 0.0169 0.0039 0.0128 -0.0012 11. (1.97532) BD ( 1) C 4 - C 5 ( 50.09%) 0.7077* C 4 s( 36.63%)p 1.73( 63.32%)d 0.00( 0.04%) -0.0000 0.6051 -0.0129 -0.0009 0.6384 0.0057 0.0688 -0.0228 0.4685 0.0297 0.0045 0.0168 0.0018 0.0117 -0.0007 ( 49.91%) 0.7065* C 5 s( 35.81%)p 1.79( 64.14%)d 0.00( 0.05%) -0.0001 0.5983 -0.0119 0.0007 -0.6526 -0.0288 -0.0937 -0.0295 -0.4528 0.0078 0.0020 0.0184 -0.0006 0.0112 0.0017 12. (1.97739) BD ( 1) C 4 - H 9 ( 61.88%) 0.7867* C 4 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0004 -0.5112 -0.0156 0.0023 0.5630 -0.0156 0.6171 -0.0153 -0.1989 0.0039 -0.0176 0.0057 0.0082 0.0024 0.0083 ( 38.12%) 0.6174* H 9 s(100.00%) -1.0000 -0.0028 13. (1.97914) BD ( 1) C 5 - C 6 ( 50.78%) 0.7126* C 5 s( 36.28%)p 1.76( 63.68%)d 0.00( 0.03%) -0.0001 0.6023 -0.0099 -0.0004 0.5598 0.0288 0.5532 0.0033 -0.1271 0.0209 0.0146 -0.0051 -0.0072 -0.0029 -0.0069 ( 49.22%) 0.7016* C 6 s( 37.99%)p 1.63( 61.97%)d 0.00( 0.04%) 0.0001 0.6160 -0.0210 0.0033 -0.5373 -0.0013 -0.5513 -0.0321 0.1577 0.0349 0.0172 -0.0031 -0.0038 0.0013 -0.0093 14. (1.83197) BD ( 2) C 5 - C 6 ( 53.38%) 0.7306* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0029 0.0016 0.0005 -0.4987 0.0074 0.6416 -0.0101 0.5821 -0.0088 -0.0039 0.0106 0.0024 -0.0152 -0.0127 ( 46.62%) 0.6828* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0002 0.0013 -0.0000 -0.4944 0.0067 0.6476 -0.0077 0.5790 -0.0079 -0.0040 -0.0136 -0.0084 0.0216 0.0033 15. (1.97586) BD ( 1) C 5 - H 8 ( 62.27%) 0.7891* C 5 s( 27.91%)p 2.58( 72.05%)d 0.00( 0.04%) -0.0004 0.5280 0.0184 -0.0002 0.0985 -0.0009 -0.5216 0.0159 0.6619 -0.0192 -0.0007 0.0032 -0.0177 -0.0062 0.0077 ( 37.73%) 0.6142* H 8 s(100.00%) 1.0000 0.0021 16. (1.98275) BD ( 1) C 6 - H 7 ( 61.84%) 0.7864* C 6 s( 28.94%)p 2.45( 71.01%)d 0.00( 0.06%) -0.0003 0.5378 0.0078 -0.0039 0.6796 -0.0116 0.0792 -0.0066 0.4916 -0.0028 0.0028 0.0198 0.0013 0.0129 0.0010 ( 38.16%) 0.6177* H 7 s(100.00%) 1.0000 0.0027 17. (1.98077) BD ( 1) C 10 - H 11 ( 62.51%) 0.7906* C 10 s( 23.83%)p 3.19( 76.11%)d 0.00( 0.06%) 0.0000 -0.4882 -0.0027 0.0003 -0.2080 0.0125 0.1857 0.0012 0.8266 0.0018 0.0029 0.0110 -0.0087 -0.0008 -0.0196 ( 37.49%) 0.6123* H 11 s(100.00%) -1.0000 -0.0021 18. (1.99148) BD ( 1) C 10 - H 12 ( 61.54%) 0.7845* C 10 s( 23.91%)p 3.18( 76.03%)d 0.00( 0.06%) 0.0001 -0.4890 -0.0030 0.0006 0.4711 0.0088 0.6607 -0.0053 -0.3186 0.0132 -0.0174 0.0083 0.0121 0.0062 0.0072 ( 38.46%) 0.6202* H 12 s(100.00%) -1.0000 -0.0005 19. (1.98069) BD ( 1) C 10 - H 13 ( 62.56%) 0.7909* C 10 s( 23.88%)p 3.18( 76.06%)d 0.00( 0.06%) 0.0000 -0.4887 -0.0027 0.0003 0.4965 0.0081 -0.7169 0.0068 -0.0026 0.0068 0.0192 0.0007 -0.0015 0.0085 0.0119 ( 37.44%) 0.6119* H 13 s(100.00%) -1.0000 -0.0020 20. (1.98878) BD ( 1) C 15 - H 16 ( 61.71%) 0.7856* C 15 s( 23.41%)p 3.27( 76.52%)d 0.00( 0.06%) -0.0001 0.4838 0.0018 -0.0009 0.7158 -0.0076 0.1787 0.0179 0.4696 0.0032 0.0071 0.0194 0.0046 0.0140 -0.0016 ( 38.29%) 0.6188* H 16 s(100.00%) 1.0000 0.0012 21. (1.98636) BD ( 1) C 15 - H 17 ( 62.88%) 0.7930* C 15 s( 24.00%)p 3.16( 75.94%)d 0.00( 0.06%) -0.0001 0.4899 0.0020 -0.0008 -0.0522 -0.0023 0.5817 0.0095 -0.6466 0.0139 -0.0014 0.0017 -0.0213 -0.0091 0.0080 ( 37.12%) 0.6093* H 17 s(100.00%) 1.0000 0.0026 22. (1.98961) BD ( 1) C 15 - H 18 ( 62.09%) 0.7880* C 15 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) 0.0000 -0.4877 -0.0016 0.0007 0.6948 -0.0068 -0.1022 -0.0181 -0.5176 -0.0015 0.0035 0.0208 -0.0027 -0.0137 -0.0010 ( 37.91%) 0.6157* H 18 s(100.00%) -1.0000 -0.0007 23. (1.98097) BD ( 1) C 19 - C 20 ( 50.88%) 0.7133* C 19 s( 27.03%)p 2.70( 72.92%)d 0.00( 0.05%) 0.0002 0.5197 -0.0124 0.0007 0.0413 0.0113 -0.7892 -0.0045 -0.3227 -0.0188 -0.0002 -0.0002 0.0130 -0.0167 -0.0063 ( 49.12%) 0.7008* C 20 s( 32.82%)p 2.05( 67.14%)d 0.00( 0.04%) 0.0000 0.5729 0.0052 0.0013 -0.0382 -0.0005 0.7573 0.0090 0.3099 -0.0150 -0.0019 0.0013 0.0135 -0.0137 -0.0055 24. (1.97054) BD ( 1) C 19 - H 25 ( 63.45%) 0.7966* C 19 s( 22.72%)p 3.40( 77.22%)d 0.00( 0.06%) 0.0002 -0.4766 -0.0064 0.0012 0.0346 -0.0194 -0.5809 0.0033 0.6581 -0.0083 0.0013 -0.0016 0.0210 0.0085 -0.0102 ( 36.55%) 0.6045* H 25 s(100.00%) -1.0000 -0.0040 25. (1.98044) BD ( 1) C 19 - H 26 ( 62.13%) 0.7882* C 19 s( 22.88%)p 3.37( 77.06%)d 0.00( 0.06%) -0.0002 0.4783 0.0075 -0.0012 0.7315 -0.0000 0.1673 0.0118 0.4549 -0.0210 0.0064 0.0190 0.0043 0.0143 -0.0022 ( 37.87%) 0.6154* H 26 s(100.00%) 1.0000 0.0027 26. (1.99076) BD ( 1) C 20 - C 21 ( 50.87%) 0.7133* C 20 s( 38.54%)p 1.59( 61.42%)d 0.00( 0.03%) 0.0000 0.6203 -0.0245 0.0007 0.5254 0.0193 -0.5344 -0.0379 0.2254 -0.0025 -0.0145 0.0071 -0.0062 0.0007 -0.0067 ( 49.13%) 0.7009* C 21 s( 39.66%)p 1.52( 60.30%)d 0.00( 0.04%) 0.0002 0.6295 -0.0194 0.0001 -0.5613 -0.0261 0.5092 0.0202 -0.1651 -0.0155 -0.0165 0.0065 -0.0040 0.0001 -0.0089 27. (1.98069) BD ( 2) C 20 - C 21 ( 49.15%) 0.7011* C 20 s( 0.07%)p99.99( 99.86%)d 0.99( 0.07%) -0.0001 0.0252 -0.0080 -0.0007 0.6022 -0.0187 0.3119 -0.0054 -0.7333 0.0223 -0.0043 -0.0091 0.0148 0.0169 -0.0095 ( 50.85%) 0.7131* C 21 s( 0.06%)p99.99( 99.87%)d 1.11( 0.07%) 0.0000 0.0245 -0.0019 -0.0002 0.5650 -0.0190 0.3508 -0.0084 -0.7453 0.0213 0.0036 0.0099 -0.0153 -0.0163 0.0078 28. (1.97800) BD ( 1) C 20 - H 24 ( 61.80%) 0.7861* C 20 s( 28.55%)p 2.50( 71.39%)d 0.00( 0.06%) 0.0004 -0.5340 -0.0180 0.0017 0.5982 -0.0126 0.2048 0.0006 0.5603 -0.0040 -0.0070 -0.0202 -0.0078 -0.0091 -0.0028 ( 38.20%) 0.6181* H 24 s(100.00%) -1.0000 -0.0023 29. (1.98655) BD ( 1) C 21 - H 22 ( 61.04%) 0.7813* C 21 s( 30.16%)p 2.31( 69.78%)d 0.00( 0.06%) -0.0003 0.5492 0.0072 -0.0004 0.0162 0.0136 -0.7668 -0.0021 -0.3305 0.0104 0.0004 0.0015 0.0164 -0.0171 -0.0059 ( 38.96%) 0.6242* H 22 s(100.00%) 1.0000 0.0012 30. (1.98680) BD ( 1) C 21 - H 23 ( 60.61%) 0.7785* C 21 s( 30.11%)p 2.32( 69.83%)d 0.00( 0.06%) -0.0003 0.5487 0.0097 0.0004 0.6027 0.0097 0.1673 -0.0203 0.5536 -0.0018 0.0064 0.0206 0.0073 0.0087 0.0036 ( 39.39%) 0.6276* H 23 s(100.00%) 1.0000 0.0021 31. (1.99899) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 32. (1.99898) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 33. (1.99880) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 34. (1.99891) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 35. (1.99887) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 36. (1.99905) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99942) CR ( 1) C 10 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 38. (1.99980) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 39. (1.99937) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0000 0.0000 -0.0000 0.0008 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 40. (1.99920) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0006 0.0000 0.0002 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 41. (1.99910) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99909) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 0.0000 -0.0002 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 43. (1.97770) LP ( 1) O 14 s( 55.68%)p 0.80( 44.27%)d 0.00( 0.05%) -0.0004 0.7462 0.0047 0.0004 -0.1054 0.0014 0.3961 -0.0005 -0.5241 0.0016 0.0024 -0.0060 0.0185 0.0055 -0.0090 44. (1.89767) LP ( 2) O 14 s( 0.09%)p99.99( 99.70%)d 2.29( 0.21%) -0.0000 0.0299 -0.0001 -0.0009 -0.8509 -0.0106 -0.4967 -0.0056 -0.1617 -0.0024 0.0175 -0.0321 -0.0139 -0.0209 -0.0094 45. (0.00638) RY*( 1) C 1 s( 1.62%)p59.56( 96.49%)d 1.16( 1.89%) 0.0000 -0.0111 0.1268 -0.0016 0.0109 0.3274 0.0088 0.7937 0.0106 -0.4769 0.0046 0.0982 -0.0742 0.0302 0.0529 46. (0.00388) RY*( 2) C 1 s( 2.10%)p44.57( 93.73%)d 1.98( 4.16%) 0.0000 -0.0078 0.1417 0.0298 0.0037 0.7385 0.0087 0.0380 -0.0016 0.6248 0.0423 0.1257 0.0798 0.1245 -0.0469 47. (0.00147) RY*( 3) C 1 s( 0.19%)p99.99( 88.37%)d59.66( 11.44%) 0.0000 -0.0059 0.0396 0.0178 -0.0054 -0.5163 0.0059 0.5429 0.0055 0.5677 0.1360 -0.1655 -0.1074 0.2217 0.0886 48. (0.00060) RY*( 4) C 1 s( 0.00%)p 1.00( 1.85%)d52.91( 98.14%) 0.0000 -0.0007 -0.0008 0.0022 0.0028 -0.0763 -0.0006 0.0814 -0.0035 0.0779 -0.3413 0.1763 -0.3816 -0.0912 -0.8246 49. (0.00048) RY*( 5) C 1 s( 33.31%)p 0.09( 3.14%)d 1.91( 63.55%) -0.0000 0.0034 0.5751 -0.0483 0.0095 -0.0543 0.0016 -0.1318 0.0039 -0.1047 0.7418 0.0136 -0.1275 -0.0371 -0.2596 50. (0.00045) RY*( 6) C 1 s( 39.58%)p 0.04( 1.47%)d 1.49( 58.95%) -0.0000 0.0026 0.6287 -0.0233 -0.0038 -0.1030 -0.0093 -0.0139 0.0146 -0.0600 -0.4480 -0.2427 0.5112 0.2292 -0.1266 51. (0.00029) RY*( 7) C 1 s( 14.46%)p 0.17( 2.47%)d 5.75( 83.07%) -0.0000 0.0015 0.3775 0.0451 -0.0125 0.1032 0.0133 -0.1071 -0.0145 0.0454 -0.2877 -0.3515 -0.6625 -0.2358 0.3605 52. (0.00025) RY*( 8) C 1 s( 2.41%)p 3.13( 7.55%)d37.37( 90.04%) -0.0000 -0.0013 0.1488 0.0441 0.0018 -0.1139 -0.0120 0.1653 -0.0133 0.1866 -0.0382 0.2212 0.3001 -0.8694 0.0649 53. (0.00012) RY*( 9) C 1 s( 7.15%)p 0.67( 4.78%)d12.31( 88.07%) -0.0000 0.0022 0.2667 -0.0194 0.0158 -0.1929 0.0094 -0.1001 -0.0006 0.0132 -0.1636 0.8269 -0.1536 0.2405 0.2979 54. (0.00003) RY*(10) C 1 s( 99.19%)p 0.00( 0.30%)d 0.01( 0.51%) 55. (0.01749) RY*( 1) C 2 s( 15.54%)p 5.39( 83.74%)d 0.05( 0.72%) 0.0000 0.0528 0.3874 -0.0501 -0.0125 0.1590 0.0325 -0.5307 -0.0426 0.7262 -0.0210 -0.0021 -0.0647 -0.0353 0.0370 56. (0.00552) RY*( 2) C 2 s( 1.27%)p66.37( 84.58%)d11.10( 14.15%) 0.0000 -0.0194 0.1064 0.0323 -0.0032 -0.7434 0.0049 -0.4803 -0.0157 -0.2493 0.1278 -0.2705 -0.0934 -0.1629 -0.1292 57. (0.00431) RY*( 3) C 2 s( 0.11%)p99.99( 78.90%)d99.99( 20.99%) -0.0000 0.0038 0.0320 0.0074 0.0219 0.5137 -0.0286 -0.5169 -0.0246 -0.5060 -0.2168 0.1349 -0.0868 -0.0809 -0.3614 58. (0.00243) RY*( 4) C 2 s( 30.81%)p 0.31( 9.45%)d 1.94( 59.74%) 0.0000 -0.0104 0.5529 0.0482 -0.0340 -0.2442 -0.0012 0.0272 -0.0248 -0.1798 -0.1747 0.5480 0.2884 0.4239 0.0604 59. (0.00146) RY*( 5) C 2 s( 46.11%)p 0.39( 17.78%)d 0.78( 36.11%) 0.0000 -0.0015 0.6729 0.0916 -0.0040 0.2187 0.0191 0.3272 -0.0192 -0.1490 0.3202 -0.4418 0.0116 -0.1211 -0.2202 60. (0.00110) RY*( 6) C 2 s( 0.08%)p99.99( 10.68%)d99.99( 89.24%) 0.0000 -0.0011 0.0281 -0.0050 0.0060 -0.1573 -0.0074 0.2207 -0.0088 0.1821 -0.0727 0.4348 0.1349 -0.6813 -0.4643 61. (0.00031) RY*( 7) C 2 s( 34.45%)p 0.04( 1.42%)d 1.86( 64.13%) -0.0000 -0.0081 0.1757 0.5600 -0.0007 -0.0204 -0.0133 0.0952 0.0141 -0.0662 -0.4453 0.0105 -0.4511 -0.2851 0.3976 62. (0.00013) RY*( 8) C 2 s( 55.19%)p 0.06( 3.50%)d 0.75( 41.31%) 0.0000 0.0174 -0.1793 0.7207 -0.0009 0.0691 0.0148 -0.1560 -0.0096 0.0747 0.1093 -0.1141 0.6213 0.0094 -0.0442 63. (0.00006) RY*( 9) C 2 s( 4.70%)p 2.12( 9.96%)d18.17( 85.35%) 64. (0.00002) RY*(10) C 2 s( 11.83%)p 0.02( 0.24%)d 7.44( 87.93%) 65. (0.00510) RY*( 1) C 3 s( 3.06%)p30.80( 94.14%)d 0.92( 2.81%) 0.0000 0.0023 0.1724 0.0290 -0.0165 -0.4129 -0.0149 0.3946 0.0025 -0.7840 -0.0064 -0.0995 -0.0867 -0.1009 0.0207 66. (0.00462) RY*( 2) C 3 s( 1.76%)p53.54( 94.05%)d 2.39( 4.20%) -0.0000 -0.0123 0.1318 -0.0059 -0.0103 -0.7155 0.0053 -0.6470 -0.0138 0.0980 0.1136 -0.1374 0.0134 -0.0420 -0.0908 67. (0.00236) RY*( 3) C 3 s( 0.00%)p 1.00( 85.72%)d 0.17( 14.28%) -0.0000 -0.0002 -0.0007 0.0008 -0.0072 -0.4626 0.0091 0.5919 0.0084 0.5409 -0.1870 0.0249 -0.1282 0.0397 -0.2988 68. (0.00092) RY*( 4) C 3 s( 86.37%)p 0.03( 2.95%)d 0.12( 10.67%) 0.0000 0.0041 0.9289 -0.0286 0.0068 0.1448 -0.0071 0.0387 0.0141 0.0822 0.0931 0.1193 0.1906 0.1905 -0.1057 69. (0.00030) RY*( 5) C 3 s( 3.93%)p 0.60( 2.36%)d23.86( 93.71%) -0.0000 0.0017 0.1929 0.0454 0.0065 -0.0903 0.0166 -0.0912 -0.0146 0.0815 -0.6508 0.1655 -0.2741 -0.0365 0.6401 70. (0.00027) RY*( 6) C 3 s( 0.22%)p18.64( 4.13%)d99.99( 95.65%) -0.0000 0.0005 0.0428 0.0195 -0.0030 0.0865 0.0084 -0.1513 0.0023 -0.1040 -0.3094 0.4837 0.0171 -0.6304 -0.4787 71. (0.00020) RY*( 7) C 3 s( 0.01%)p 1.00( 10.18%)d 8.82( 89.81%) -0.0000 -0.0002 -0.0014 0.0095 0.0099 -0.1643 -0.0123 0.2019 -0.0115 0.1835 0.4190 0.2416 0.4214 -0.4883 0.4980 72. (0.00010) RY*( 8) C 3 s( 26.88%)p 0.15( 4.13%)d 2.57( 68.99%) -0.0000 0.0001 -0.1900 0.4824 0.0045 -0.1586 0.0038 -0.0256 0.0004 -0.1243 -0.1685 0.4433 0.4928 0.4700 -0.0353 73. (0.00007) RY*( 9) C 3 s( 59.59%)p 0.04( 2.38%)d 0.64( 38.04%) 74. (0.00002) RY*(10) C 3 s( 18.22%)p 0.01( 0.10%)d 4.48( 81.67%) 75. (0.00536) RY*( 1) C 4 s( 0.02%)p99.99( 92.13%)d99.99( 7.85%) 0.0000 0.0087 -0.0079 -0.0085 0.0240 0.6622 0.0262 0.6704 -0.0085 -0.1791 0.2009 -0.1331 -0.0179 -0.0333 -0.1377 76. (0.00289) RY*( 2) C 4 s( 0.03%)p99.99( 98.37%)d57.97( 1.60%) 0.0000 0.0084 0.0012 0.0143 0.0226 -0.5285 -0.0061 0.3081 0.0257 -0.7799 0.0431 0.0534 0.0662 0.0722 -0.0411 77. (0.00132) RY*( 3) C 4 s( 0.01%)p 1.00( 50.91%)d 0.96( 49.08%) 0.0000 0.0002 0.0071 -0.0042 -0.0063 -0.3498 0.0085 0.4596 0.0074 0.4188 0.3507 0.0249 0.2735 -0.1866 0.5075 78. (0.00033) RY*( 4) C 4 s( 87.80%)p 0.00( 0.25%)d 0.14( 11.95%) 0.0000 0.0030 0.9178 0.1889 0.0214 -0.0276 0.0107 -0.0102 0.0059 -0.0315 -0.0119 -0.1989 -0.1886 -0.2045 0.0493 79. (0.00024) RY*( 5) C 4 s( 0.01%)p99.99( 47.67%)d99.99( 52.32%) 0.0000 0.0001 0.0074 -0.0072 0.0032 -0.3430 -0.0037 0.4420 -0.0032 0.4046 -0.3576 0.0497 -0.2478 0.0514 -0.5734 80. (0.00013) RY*( 6) C 4 s( 10.86%)p 0.14( 1.48%)d 8.07( 87.66%) 0.0000 -0.0001 0.3252 0.0527 -0.0100 0.0530 0.0086 -0.0412 -0.0184 0.0989 0.2324 0.3567 0.5699 0.5280 -0.3031 81. (0.00007) RY*( 7) C 4 s( 66.54%)p 0.00( 0.03%)d 0.50( 33.43%) 82. (0.00003) RY*( 8) C 4 s( 11.68%)p 0.52( 6.13%)d 7.04( 82.19%) 83. (0.00001) RY*( 9) C 4 s( 2.33%)p 0.64( 1.50%)d41.20( 96.17%) 84. (0.00001) RY*(10) C 4 s( 20.73%)p 0.08( 1.71%)d 3.74( 77.56%) 85. (0.00531) RY*( 1) C 5 s( 0.13%)p99.99( 92.42%)d57.89( 7.45%) 0.0000 0.0085 0.0341 -0.0072 -0.0063 -0.1295 0.0239 0.5820 -0.0314 -0.7531 -0.1118 -0.0109 -0.1776 -0.1148 0.1308 86. (0.00369) RY*( 2) C 5 s( 0.01%)p99.99( 99.05%)d79.09( 0.94%) -0.0000 0.0021 0.0090 0.0057 -0.0396 0.8495 -0.0178 0.4694 -0.0137 0.2156 -0.0400 0.0708 0.0210 0.0408 0.0257 87. (0.00112) RY*( 3) C 5 s( 0.00%)p 1.00( 57.63%)d 0.74( 42.36%) 0.0000 0.0003 0.0037 0.0034 -0.0074 -0.3808 0.0099 0.4856 0.0092 0.4419 -0.2732 -0.1854 -0.2844 0.3888 -0.2874 88. (0.00036) RY*( 4) C 5 s( 98.50%)p 0.01( 0.50%)d 0.01( 0.99%) 0.0000 0.0018 0.9923 0.0215 -0.0029 -0.0121 0.0128 -0.0245 -0.0190 0.0613 -0.0033 0.0180 -0.0584 -0.0564 0.0548 89. (0.00014) RY*( 5) C 5 s( 0.32%)p 3.14( 1.01%)d99.99( 98.67%) 0.0000 -0.0010 -0.0016 0.0565 0.0235 -0.0744 0.0112 -0.0585 0.0077 -0.0192 -0.4722 0.6966 0.1779 0.3846 0.3147 90. (0.00008) RY*( 6) C 5 s( 3.44%)p10.82( 37.25%)d17.22( 59.31%) 91. (0.00005) RY*( 7) C 5 s( 52.94%)p 0.06( 2.93%)d 0.83( 44.13%) 92. (0.00002) RY*( 8) C 5 s( 1.30%)p 3.41( 4.44%)d72.52( 94.26%) 93. (0.00002) RY*( 9) C 5 s( 42.96%)p 0.04( 1.54%)d 1.29( 55.49%) 94. (0.00000) RY*(10) C 5 s( 0.38%)p 8.93( 3.41%)d99.99( 96.21%) 95. (0.00431) RY*( 1) C 6 s( 0.05%)p99.99( 89.87%)d99.99( 10.08%) -0.0000 0.0170 -0.0002 -0.0144 -0.0258 -0.7466 -0.0027 0.1136 -0.0156 -0.5723 -0.0039 0.2218 0.1410 0.1732 -0.0413 96. (0.00326) RY*( 2) C 6 s( 0.08%)p99.99( 92.19%)d93.60( 7.72%) 0.0000 -0.0048 0.0283 0.0018 -0.0048 -0.4306 0.0124 0.5468 0.0122 0.6611 -0.0812 0.0911 -0.0146 -0.1774 -0.1751 97. (0.00291) RY*( 3) C 6 s( 4.89%)p18.98( 92.77%)d 0.48( 2.34%) 0.0000 -0.0249 0.2147 0.0466 0.0098 -0.3980 0.0182 -0.7818 -0.0143 0.3968 -0.0706 0.0796 -0.0210 0.0515 0.0950 98. (0.00142) RY*( 4) C 6 s( 94.13%)p 0.06( 5.21%)d 0.01( 0.66%) -0.0000 0.0078 0.9694 0.0382 -0.0182 0.1028 -0.0249 0.1746 0.0081 -0.1002 0.0072 0.0174 -0.0541 0.0320 0.0477 99. (0.00020) RY*( 5) C 6 s( 0.17%)p33.38( 5.72%)d99.99( 94.11%) 0.0000 -0.0005 0.0376 0.0173 -0.0126 0.1131 0.0131 -0.1534 0.0136 -0.1428 0.0158 0.5274 0.1570 -0.7506 -0.2732 100. (0.00013) RY*( 6) C 6 s( 10.81%)p 0.12( 1.33%)d 8.13( 87.86%) -0.0000 0.0017 0.0635 0.3226 0.0125 -0.0695 0.0182 -0.0880 -0.0079 0.0125 0.5194 -0.4432 0.3644 -0.0162 -0.5285 101. (0.00005) RY*( 7) C 6 s( 0.50%)p 2.91( 1.46%)d99.99( 98.03%) 102. (0.00003) RY*( 8) C 6 s( 1.29%)p 6.81( 8.82%)d69.42( 89.88%) 103. (0.00002) RY*( 9) C 6 s( 88.13%)p 0.01( 0.67%)d 0.13( 11.20%) 104. (0.00002) RY*(10) C 6 s( 0.02%)p85.31( 2.08%)d99.99( 97.90%) 105. (0.00121) RY*( 1) H 7 s(100.00%) -0.0027 1.0000 106. (0.00109) RY*( 1) H 8 s(100.00%) -0.0021 1.0000 107. (0.00134) RY*( 1) H 9 s(100.00%) -0.0028 1.0000 108. (0.00416) RY*( 1) C 10 s( 0.43%)p99.99( 97.53%)d 4.70( 2.04%) 0.0000 -0.0032 0.0654 -0.0066 -0.0030 -0.4221 -0.0086 -0.7586 0.0069 0.4706 -0.0823 0.0460 -0.0659 -0.0250 0.0807 109. (0.00096) RY*( 2) C 10 s( 24.39%)p 2.98( 72.76%)d 0.12( 2.85%) -0.0000 -0.0108 0.4936 0.0149 0.0189 -0.6368 0.0079 0.0140 0.0075 -0.5669 0.1174 -0.0462 0.0491 0.0264 -0.0973 110. (0.00073) RY*( 3) C 10 s( 0.00%)p 1.00( 52.61%)d 0.90( 47.38%) -0.0000 -0.0001 0.0052 0.0008 -0.0092 -0.3632 0.0120 0.4648 0.0111 0.4217 0.3422 0.0519 0.2742 -0.2115 0.4839 111. (0.00015) RY*( 4) C 10 s( 30.43%)p 0.17( 5.17%)d 2.12( 64.40%) 0.0000 0.0042 0.5384 0.1200 -0.0094 0.1948 -0.0161 0.0783 0.0092 0.0847 -0.5749 0.3620 0.2473 0.1808 0.2978 112. (0.00004) RY*( 5) C 10 s( 16.83%)p 0.86( 14.52%)d 4.08( 68.65%) 113. (0.00002) RY*( 6) C 10 s( 0.76%)p44.03( 33.33%)d87.05( 65.91%) 114. (0.00001) RY*( 7) C 10 s( 5.61%)p 0.81( 4.55%)d16.01( 89.84%) 115. (0.00001) RY*( 8) C 10 s( 19.29%)p 0.43( 8.20%)d 3.76( 72.51%) 116. (0.00001) RY*( 9) C 10 s( 5.47%)p 1.98( 10.83%)d15.29( 83.70%) 117. (0.00001) RY*(10) C 10 s( 96.78%)p 0.01( 0.72%)d 0.03( 2.50%) 118. (0.00131) RY*( 1) H 11 s(100.00%) -0.0021 1.0000 119. (0.00082) RY*( 1) H 12 s(100.00%) -0.0005 1.0000 120. (0.00128) RY*( 1) H 13 s(100.00%) -0.0020 1.0000 121. (0.00291) RY*( 1) O 14 s( 0.06%)p99.99( 99.82%)d 1.88( 0.12%) 0.0000 0.0001 -0.0055 0.0242 -0.0094 0.8545 -0.0063 0.4845 -0.0008 0.1821 0.0264 -0.0010 -0.0193 -0.0059 -0.0077 122. (0.00089) RY*( 2) O 14 s( 0.02%)p99.99( 98.10%)d80.24( 1.88%) -0.0000 0.0002 -0.0054 0.0143 -0.0091 -0.4867 0.0121 0.6396 0.0108 0.5785 -0.0104 0.0722 0.0195 -0.0961 -0.0620 123. (0.00026) RY*( 3) O 14 s( 51.24%)p 0.77( 39.59%)d 0.18( 9.17%) 0.0000 0.0116 0.7047 -0.1253 0.0035 0.1097 -0.0182 -0.3609 0.0232 0.5028 0.0349 -0.0463 0.2525 0.1012 -0.1197 124. (0.00012) RY*( 4) O 14 s( 55.80%)p 0.05( 2.68%)d 0.74( 41.53%) -0.0000 -0.0122 0.4711 0.5796 -0.0163 -0.0305 0.0099 0.0855 -0.0261 -0.1322 -0.2613 0.3194 -0.3481 -0.0406 0.3495 125. (0.00008) RY*( 5) O 14 s( 47.05%)p 0.60( 28.33%)d 0.52( 24.62%) 126. (0.00005) RY*( 6) O 14 s( 16.14%)p 0.64( 10.29%)d 4.56( 73.57%) 127. (0.00001) RY*( 7) O 14 s( 1.10%)p 1.30( 1.44%)d88.28( 97.46%) 128. (0.00001) RY*( 8) O 14 s( 22.98%)p 0.59( 13.47%)d 2.77( 63.55%) 129. (0.00001) RY*( 9) O 14 s( 2.22%)p 1.82( 4.04%)d42.30( 93.74%) 130. (0.00001) RY*(10) O 14 s( 3.43%)p 0.90( 3.08%)d27.25( 93.49%) 131. (0.00283) RY*( 1) C 15 s( 0.09%)p99.99( 90.82%)d97.16( 9.09%) 0.0000 -0.0010 0.0304 -0.0028 0.0154 0.8959 0.0036 0.1935 -0.0075 -0.2605 -0.2215 -0.1660 0.0803 0.0695 0.0544 132. (0.00220) RY*( 2) C 15 s( 0.09%)p99.99( 87.66%)d99.99( 12.25%) -0.0000 0.0015 0.0295 0.0028 -0.0048 -0.3131 0.0076 0.2483 -0.0153 -0.8465 0.1016 0.0284 0.2845 0.1427 0.1006 133. (0.00063) RY*( 3) C 15 s( 36.98%)p 1.65( 60.98%)d 0.06( 2.04%) -0.0000 -0.0158 0.6078 0.0091 -0.0033 -0.0691 -0.0168 0.7147 -0.0108 0.3063 0.0589 0.0782 0.0980 0.0279 0.0215 134. (0.00017) RY*( 4) C 15 s( 57.67%)p 0.48( 27.69%)d 0.25( 14.64%) 0.0000 0.0122 0.7406 0.1672 0.0067 -0.0289 0.0062 -0.4775 0.0095 -0.2189 -0.1673 -0.2004 -0.1061 -0.2203 -0.1360 135. (0.00007) RY*( 5) C 15 s( 4.08%)p 4.80( 19.59%)d18.69( 76.32%) 136. (0.00003) RY*( 6) C 15 s( 1.91%)p 4.29( 8.19%)d47.08( 89.90%) 137. (0.00001) RY*( 7) C 15 s( 0.07%)p 9.58( 0.65%)d99.99( 99.28%) 138. (0.00002) RY*( 8) C 15 s( 4.46%)p 0.37( 1.63%)d21.03( 93.91%) 139. (0.00000) RY*( 9) C 15 s( 94.16%)p 0.01( 1.31%)d 0.05( 4.53%) 140. (0.00001) RY*(10) C 15 s( 0.53%)p 3.16( 1.67%)d99.99( 97.80%) 141. (0.00100) RY*( 1) H 16 s(100.00%) -0.0012 1.0000 142. (0.00168) RY*( 1) H 17 s(100.00%) -0.0026 1.0000 143. (0.00087) RY*( 1) H 18 s(100.00%) -0.0007 1.0000 144. (0.00620) RY*( 1) C 19 s( 0.37%)p99.99( 95.85%)d10.26( 3.78%) -0.0000 0.0003 0.0603 0.0071 -0.0164 -0.6957 0.0106 0.3438 -0.0243 -0.5961 0.0664 0.0845 0.1114 0.1067 -0.0498 145. (0.00309) RY*( 2) C 19 s( 1.26%)p71.17( 89.67%)d 7.20( 9.07%) 0.0000 0.0059 0.1104 0.0192 -0.0092 -0.1551 0.0028 -0.8801 0.0093 -0.3129 0.1696 0.0391 -0.2244 0.0919 -0.0400 146. (0.00088) RY*( 3) C 19 s( 35.34%)p 1.60( 56.45%)d 0.23( 8.21%) -0.0000 -0.0145 0.5942 0.0117 -0.0184 0.5602 -0.0015 0.1742 0.0038 -0.4691 0.0144 0.1485 -0.0604 -0.0403 -0.2336 147. (0.00067) RY*( 4) C 19 s( 32.73%)p 0.82( 26.88%)d 1.23( 40.39%) -0.0000 0.0092 0.5716 0.0225 0.0001 -0.2923 -0.0207 0.1048 0.0046 0.4146 0.4598 0.1164 -0.2734 -0.2417 0.2141 148. (0.00027) RY*( 5) C 19 s( 15.63%)p 0.07( 1.06%)d 5.33( 83.31%) -0.0000 0.0019 0.3886 0.0726 0.0059 0.0271 -0.0039 -0.0985 -0.0108 0.0066 -0.0967 -0.3843 0.4876 0.4051 0.5236 149. (0.00013) RY*( 6) C 19 s( 8.88%)p 2.17( 19.29%)d 8.09( 71.83%) -0.0000 0.0100 0.2947 0.0429 0.0026 -0.2166 -0.0086 -0.0403 -0.0148 0.3796 -0.3014 0.0734 0.0210 0.4842 -0.6222 150. (0.00008) RY*( 7) C 19 s( 9.06%)p 0.46( 4.21%)d 9.57( 86.72%) 151. (0.00004) RY*( 8) C 19 s( 1.12%)p 5.08( 5.69%)d83.21( 93.19%) 152. (0.00002) RY*( 9) C 19 s( 7.82%)p 0.02( 0.16%)d11.77( 92.02%) 153. (0.00001) RY*(10) C 19 s( 87.81%)p 0.01( 0.92%)d 0.13( 11.27%) 154. (0.00394) RY*( 1) C 20 s( 1.56%)p56.71( 88.57%)d 6.32( 9.87%) -0.0000 0.0058 0.1248 0.0025 0.0172 0.4643 -0.0001 0.5249 0.0171 0.6278 0.1185 0.1713 -0.0051 0.2141 0.0973 155. (0.00295) RY*( 2) C 20 s( 2.40%)p39.91( 95.90%)d 0.71( 1.69%) 0.0000 0.0253 0.1488 -0.0351 0.0133 -0.6744 -0.0322 0.7036 0.0067 -0.0890 -0.1126 -0.0415 -0.0425 0.0148 -0.0229 156. (0.00226) RY*( 3) C 20 s( 9.72%)p 8.12( 78.99%)d 1.16( 11.29%) -0.0000 -0.0070 0.3110 0.0211 0.0316 0.4761 -0.0026 0.3236 -0.0236 -0.6759 0.1313 0.1323 -0.2044 -0.1758 -0.0740 157. (0.00057) RY*( 4) C 20 s( 76.23%)p 0.10( 7.51%)d 0.21( 16.26%) -0.0000 -0.0017 0.8714 0.0550 0.0180 -0.1013 -0.0105 -0.2447 0.0159 0.0652 0.0284 -0.0298 0.3797 0.0938 0.0893 158. (0.00013) RY*( 5) C 20 s( 14.69%)p 0.14( 1.99%)d 5.67( 83.33%) 0.0000 0.0010 0.1781 0.3393 -0.0110 0.1115 0.0119 -0.0671 -0.0040 0.0518 -0.6921 -0.2270 -0.4931 0.2392 -0.0480 159. (0.00006) RY*( 6) C 20 s( 9.35%)p 1.27( 11.91%)d 8.42( 78.74%) 160. (0.00002) RY*( 7) C 20 s( 2.52%)p 0.57( 1.42%)d38.18( 96.06%) 161. (0.00002) RY*( 8) C 20 s( 80.04%)p 0.02( 1.56%)d 0.23( 18.40%) 162. (0.00002) RY*( 9) C 20 s( 2.04%)p 4.70( 9.58%)d43.41( 88.39%) 163. (0.00001) RY*(10) C 20 s( 1.47%)p 1.89( 2.77%)d65.37( 95.77%) 164. (0.00391) RY*( 1) C 21 s( 0.30%)p99.99( 92.11%)d25.63( 7.59%) -0.0000 -0.0036 0.0530 0.0117 -0.0074 -0.3421 -0.0150 -0.6627 -0.0139 -0.6037 0.0612 0.1459 -0.0680 0.2000 0.0790 165. (0.00121) RY*( 2) C 21 s( 16.12%)p 5.18( 83.57%)d 0.02( 0.31%) -0.0000 0.0048 0.4004 -0.0303 -0.0362 0.6397 0.0300 -0.5693 -0.0150 0.3161 0.0204 0.0439 0.0150 0.0193 0.0116 166. (0.00020) RY*( 3) C 21 s( 2.99%)p31.27( 93.55%)d 1.16( 3.46%) 0.0000 0.0008 0.1452 0.0940 0.0154 0.5655 0.0108 0.3251 -0.0181 -0.7136 0.0398 -0.0622 -0.0942 -0.1374 -0.0370 167. (0.00003) RY*( 4) C 21 s( 51.78%)p 0.16( 8.26%)d 0.77( 39.97%) 168. (0.00000) RY*( 5) C 21 s( 92.85%)p 0.04( 4.01%)d 0.03( 3.14%) 169. (0.00000) RY*( 6) C 21 s( 7.36%)p 0.44( 3.24%)d12.15( 89.40%) 170. (0.00001) RY*( 7) C 21 s( 8.20%)p 0.65( 5.30%)d10.55( 86.50%) 171. (0.00001) RY*( 8) C 21 s( 6.18%)p 0.27( 1.65%)d14.93( 92.18%) 172. (0.00001) RY*( 9) C 21 s( 10.68%)p 0.70( 7.52%)d 7.66( 81.80%) 173. (0.00000) RY*(10) C 21 s( 3.55%)p 0.29( 1.02%)d26.89( 95.43%) 174. (0.00072) RY*( 1) H 22 s(100.00%) -0.0012 1.0000 175. (0.00094) RY*( 1) H 23 s(100.00%) -0.0021 1.0000 176. (0.00114) RY*( 1) H 24 s(100.00%) -0.0023 1.0000 177. (0.00211) RY*( 1) H 25 s(100.00%) -0.0040 1.0000 178. (0.00153) RY*( 1) H 26 s(100.00%) -0.0027 1.0000 179. (0.07915) BD*( 1) C 1 - C 2 ( 47.55%) 0.6896* C 1 s( 24.74%)p 3.04( 75.21%)d 0.00( 0.05%) 0.0001 -0.4974 -0.0053 -0.0000 0.7285 -0.0070 0.1650 -0.0155 0.4402 0.0058 -0.0079 -0.0158 -0.0039 -0.0132 0.0037 ( 52.45%) -0.7242* C 2 s( 32.78%)p 2.05( 67.17%)d 0.00( 0.04%) 0.0000 -0.5719 -0.0279 -0.0002 -0.6927 0.0254 -0.1486 -0.0022 -0.4109 0.0189 -0.0013 -0.0162 -0.0038 -0.0120 0.0003 180. (0.02930) BD*( 1) C 1 - C 6 ( 48.61%) 0.6972* C 1 s( 25.40%)p 2.94( 74.55%)d 0.00( 0.05%) 0.0000 -0.5040 0.0028 0.0000 -0.0681 -0.0090 0.5495 -0.0033 -0.6623 -0.0093 0.0015 -0.0025 0.0192 0.0075 -0.0086 ( 51.39%) -0.7168* C 6 s( 32.98%)p 2.03( 66.97%)d 0.00( 0.04%) -0.0001 -0.5742 -0.0097 -0.0013 0.0588 -0.0163 -0.5184 -0.0062 0.6301 -0.0104 0.0016 -0.0059 0.0174 0.0047 -0.0085 181. (0.01822) BD*( 1) C 1 - C 15 ( 47.42%) 0.6886* C 1 s( 24.69%)p 3.05( 75.28%)d 0.00( 0.04%) 0.0000 -0.4968 0.0051 -0.0001 0.0267 0.0025 -0.8136 0.0010 -0.3000 -0.0011 0.0021 0.0012 -0.0118 0.0137 0.0055 ( 52.58%) -0.7251* C 15 s( 28.76%)p 2.47( 71.19%)d 0.00( 0.04%) -0.0009 -0.5363 0.0075 -0.0030 -0.0338 -0.0012 0.7863 0.0041 0.3042 0.0025 0.0014 0.0005 -0.0119 0.0159 0.0070 182. (0.03081) BD*( 1) C 1 - C 19 ( 48.10%) 0.6936* C 1 s( 25.15%)p 2.97( 74.81%)d 0.00( 0.04%) -0.0001 -0.5015 0.0010 -0.0007 -0.6806 -0.0004 0.0899 -0.0091 0.5260 -0.0026 0.0036 0.0155 -0.0032 -0.0094 -0.0009 ( 51.90%) -0.7204* C 19 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) -0.0007 -0.5230 0.0055 -0.0024 0.6788 -0.0006 -0.1023 -0.0131 -0.5045 -0.0063 0.0014 0.0169 -0.0013 -0.0115 -0.0002 183. (0.05098) BD*( 1) C 2 - C 3 ( 51.48%) 0.7175* C 2 s( 38.40%)p 1.60( 61.55%)d 0.00( 0.05%) -0.0000 -0.6196 -0.0007 -0.0015 0.5068 0.0109 0.5658 -0.0041 -0.1958 0.0115 -0.0165 0.0100 0.0049 0.0037 0.0095 ( 48.52%) -0.6966* C 3 s( 34.14%)p 1.93( 65.81%)d 0.00( 0.05%) 0.0002 -0.5843 -0.0029 -0.0023 -0.5071 0.0090 -0.5940 -0.0045 0.2189 0.0123 -0.0184 0.0049 0.0055 0.0006 0.0096 184. (0.01291) BD*( 1) C 2 - O 14 ( 65.30%) 0.8081* C 2 s( 28.72%)p 2.48( 71.18%)d 0.00( 0.10%) -0.0002 0.5340 -0.0450 -0.0044 -0.1508 -0.0121 0.4905 0.0382 -0.6665 -0.0517 -0.0090 0.0077 -0.0236 -0.0086 0.0153 ( 34.70%) -0.5891* O 14 s( 44.19%)p 1.26( 55.49%)d 0.01( 0.32%) 0.0000 0.6647 -0.0086 -0.0006 0.1575 -0.0028 -0.4227 0.0058 0.5927 -0.0091 -0.0135 0.0146 -0.0434 -0.0148 0.0258 185. (0.22038) BD*( 2) C 2 - O 14 ( 66.84%) 0.8175* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0029 -0.0018 0.0001 -0.4885 0.0138 0.6438 -0.0185 0.5869 -0.0186 -0.0171 0.0083 -0.0092 -0.0063 -0.0316 ( 33.16%) -0.5759* O 14 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0017 -0.0002 -0.0001 -0.4873 0.0064 0.6439 -0.0085 0.5870 -0.0078 0.0229 -0.0152 0.0096 0.0154 0.0452 186. (0.02633) BD*( 1) C 3 - C 4 ( 49.71%) 0.7051* C 3 s( 34.91%)p 1.86( 65.06%)d 0.00( 0.03%) 0.0001 -0.5907 0.0108 -0.0007 -0.1458 0.0156 0.4698 0.0186 -0.6387 -0.0072 0.0046 -0.0078 0.0130 0.0025 -0.0087 ( 50.29%) -0.7091* C 4 s( 37.20%)p 1.69( 62.77%)d 0.00( 0.03%) 0.0001 -0.6099 0.0055 -0.0033 0.1623 0.0226 -0.4488 0.0067 0.6318 0.0118 0.0014 -0.0031 0.0157 0.0058 -0.0071 187. (0.18739) BD*( 2) C 3 - C 4 ( 47.15%) 0.6867* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0004 -0.0005 0.0000 -0.4972 0.0030 0.6403 -0.0031 0.5849 -0.0031 0.0126 0.0003 0.0094 -0.0053 0.0188 ( 52.85%) -0.7270* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0003 0.0001 -0.4972 0.0037 0.6417 -0.0049 0.5834 -0.0046 -0.0061 0.0104 0.0003 -0.0136 -0.0161 188. (0.01903) BD*( 1) C 3 - C 10 ( 48.51%) 0.6965* C 3 s( 30.92%)p 2.23( 69.06%)d 0.00( 0.02%) 0.0003 -0.5561 -0.0025 0.0034 0.6883 -0.0091 0.1244 0.0014 0.4486 -0.0094 -0.0039 -0.0116 -0.0002 -0.0080 0.0006 ( 51.49%) -0.7176* C 10 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.05%) -0.0004 -0.5325 0.0117 -0.0014 -0.6980 -0.0045 -0.1191 0.0021 -0.4630 -0.0062 -0.0038 -0.0169 -0.0039 -0.0128 0.0012 189. (0.01983) BD*( 1) C 4 - C 5 ( 49.91%) 0.7065* C 4 s( 36.63%)p 1.73( 63.32%)d 0.00( 0.04%) 0.0000 -0.6051 0.0129 0.0009 -0.6384 -0.0057 -0.0688 0.0228 -0.4685 -0.0297 -0.0045 -0.0168 -0.0018 -0.0117 0.0007 ( 50.09%) -0.7077* C 5 s( 35.81%)p 1.79( 64.14%)d 0.00( 0.05%) 0.0001 -0.5983 0.0119 -0.0007 0.6526 0.0288 0.0937 0.0295 0.4528 -0.0078 -0.0020 -0.0184 0.0006 -0.0112 -0.0017 190. (0.01840) BD*( 1) C 4 - H 9 ( 38.12%) 0.6174* C 4 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) -0.0004 0.5112 0.0156 -0.0023 -0.5630 0.0156 -0.6171 0.0153 0.1989 -0.0039 0.0176 -0.0057 -0.0082 -0.0024 -0.0083 ( 61.88%) -0.7867* H 9 s(100.00%) 1.0000 0.0028 191. (0.01722) BD*( 1) C 5 - C 6 ( 49.22%) 0.7016* C 5 s( 36.28%)p 1.76( 63.68%)d 0.00( 0.03%) 0.0001 -0.6023 0.0099 0.0004 -0.5598 -0.0288 -0.5532 -0.0033 0.1271 -0.0209 -0.0146 0.0051 0.0072 0.0029 0.0069 ( 50.78%) -0.7126* C 6 s( 37.99%)p 1.63( 61.97%)d 0.00( 0.04%) -0.0001 -0.6160 0.0210 -0.0033 0.5373 0.0013 0.5513 0.0321 -0.1577 -0.0349 -0.0172 0.0031 0.0038 -0.0013 0.0093 192. (0.10766) BD*( 2) C 5 - C 6 ( 46.62%) 0.6828* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0029 -0.0016 -0.0005 0.4987 -0.0074 -0.6416 0.0101 -0.5821 0.0088 0.0039 -0.0106 -0.0024 0.0152 0.0127 ( 53.38%) -0.7306* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0002 -0.0013 0.0000 0.4944 -0.0067 -0.6476 0.0077 -0.5790 0.0079 0.0040 0.0136 0.0084 -0.0216 -0.0033 193. (0.01840) BD*( 1) C 5 - H 8 ( 37.73%) 0.6142* C 5 s( 27.91%)p 2.58( 72.05%)d 0.00( 0.04%) 0.0004 -0.5280 -0.0184 0.0002 -0.0985 0.0009 0.5216 -0.0159 -0.6619 0.0192 0.0007 -0.0032 0.0177 0.0062 -0.0077 ( 62.27%) -0.7891* H 8 s(100.00%) -1.0000 -0.0021 194. (0.01568) BD*( 1) C 6 - H 7 ( 38.16%) 0.6177* C 6 s( 28.94%)p 2.45( 71.01%)d 0.00( 0.06%) 0.0003 -0.5378 -0.0078 0.0039 -0.6796 0.0116 -0.0792 0.0066 -0.4916 0.0028 -0.0028 -0.0198 -0.0013 -0.0129 -0.0010 ( 61.84%) -0.7864* H 7 s(100.00%) -1.0000 -0.0027 195. (0.00924) BD*( 1) C 10 - H 11 ( 37.49%) 0.6123* C 10 s( 23.83%)p 3.19( 76.11%)d 0.00( 0.06%) -0.0000 0.4882 0.0027 -0.0003 0.2080 -0.0125 -0.1857 -0.0012 -0.8266 -0.0018 -0.0029 -0.0110 0.0087 0.0008 0.0196 ( 62.51%) -0.7906* H 11 s(100.00%) 1.0000 0.0021 196. (0.00519) BD*( 1) C 10 - H 12 ( 38.46%) 0.6202* C 10 s( 23.91%)p 3.18( 76.03%)d 0.00( 0.06%) -0.0001 0.4890 0.0030 -0.0006 -0.4711 -0.0088 -0.6607 0.0053 0.3186 -0.0132 0.0174 -0.0083 -0.0121 -0.0062 -0.0072 ( 61.54%) -0.7845* H 12 s(100.00%) 1.0000 0.0005 197. (0.00923) BD*( 1) C 10 - H 13 ( 37.44%) 0.6119* C 10 s( 23.88%)p 3.18( 76.06%)d 0.00( 0.06%) -0.0000 0.4887 0.0027 -0.0003 -0.4965 -0.0081 0.7169 -0.0068 0.0026 -0.0068 -0.0192 -0.0007 0.0015 -0.0085 -0.0119 ( 62.56%) -0.7909* H 13 s(100.00%) 1.0000 0.0020 198. (0.00698) BD*( 1) C 15 - H 16 ( 38.29%) 0.6188* C 15 s( 23.41%)p 3.27( 76.52%)d 0.00( 0.06%) 0.0001 -0.4838 -0.0018 0.0009 -0.7158 0.0076 -0.1787 -0.0179 -0.4696 -0.0032 -0.0071 -0.0194 -0.0046 -0.0140 0.0016 ( 61.71%) -0.7856* H 16 s(100.00%) -1.0000 -0.0012 199. (0.00881) BD*( 1) C 15 - H 17 ( 37.12%) 0.6093* C 15 s( 24.00%)p 3.16( 75.94%)d 0.00( 0.06%) 0.0001 -0.4899 -0.0020 0.0008 0.0522 0.0023 -0.5817 -0.0095 0.6466 -0.0139 0.0014 -0.0017 0.0213 0.0091 -0.0080 ( 62.88%) -0.7930* H 17 s(100.00%) -1.0000 -0.0026 200. (0.00510) BD*( 1) C 15 - H 18 ( 37.91%) 0.6157* C 15 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) -0.0000 0.4877 0.0016 -0.0007 -0.6948 0.0068 0.1022 0.0181 0.5176 0.0015 -0.0035 -0.0208 0.0027 0.0137 0.0010 ( 62.09%) -0.7880* H 18 s(100.00%) 1.0000 0.0007 201. (0.01684) BD*( 1) C 19 - C 20 ( 49.12%) 0.7008* C 19 s( 27.03%)p 2.70( 72.92%)d 0.00( 0.05%) -0.0002 -0.5197 0.0124 -0.0007 -0.0413 -0.0113 0.7892 0.0045 0.3227 0.0188 0.0002 0.0002 -0.0130 0.0167 0.0063 ( 50.88%) -0.7133* C 20 s( 32.82%)p 2.05( 67.14%)d 0.00( 0.04%) -0.0000 -0.5729 -0.0052 -0.0013 0.0382 0.0005 -0.7573 -0.0090 -0.3099 0.0150 0.0019 -0.0013 -0.0135 0.0137 0.0055 202. (0.01599) BD*( 1) C 19 - H 25 ( 36.55%) 0.6045* C 19 s( 22.72%)p 3.40( 77.22%)d 0.00( 0.06%) -0.0002 0.4766 0.0064 -0.0012 -0.0346 0.0194 0.5809 -0.0033 -0.6581 0.0083 -0.0013 0.0016 -0.0210 -0.0085 0.0102 ( 63.45%) -0.7966* H 25 s(100.00%) 1.0000 0.0040 203. (0.01322) BD*( 1) C 19 - H 26 ( 37.87%) 0.6154* C 19 s( 22.88%)p 3.37( 77.06%)d 0.00( 0.06%) 0.0002 -0.4783 -0.0075 0.0012 -0.7315 0.0000 -0.1673 -0.0118 -0.4549 0.0210 -0.0064 -0.0190 -0.0043 -0.0143 0.0022 ( 62.13%) -0.7882* H 26 s(100.00%) -1.0000 -0.0027 204. (0.00832) BD*( 1) C 20 - C 21 ( 49.13%) 0.7009* C 20 s( 38.54%)p 1.59( 61.42%)d 0.00( 0.03%) -0.0000 -0.6203 0.0245 -0.0007 -0.5254 -0.0193 0.5344 0.0379 -0.2254 0.0025 0.0145 -0.0071 0.0062 -0.0007 0.0067 ( 50.87%) -0.7133* C 21 s( 39.66%)p 1.52( 60.30%)d 0.00( 0.04%) -0.0002 -0.6295 0.0194 -0.0001 0.5613 0.0261 -0.5092 -0.0202 0.1651 0.0155 0.0165 -0.0065 0.0040 -0.0001 0.0089 205. (0.02581) BD*( 2) C 20 - C 21 ( 50.85%) 0.7131* C 20 s( 0.07%)p99.99( 99.86%)d 0.99( 0.07%) -0.0001 0.0252 -0.0080 -0.0007 0.6022 -0.0187 0.3119 -0.0054 -0.7333 0.0223 -0.0043 -0.0091 0.0148 0.0169 -0.0095 ( 49.15%) -0.7011* C 21 s( 0.06%)p99.99( 99.87%)d 1.11( 0.07%) 0.0000 0.0245 -0.0019 -0.0002 0.5650 -0.0190 0.3508 -0.0084 -0.7453 0.0213 0.0036 0.0099 -0.0153 -0.0163 0.0078 206. (0.01707) BD*( 1) C 20 - H 24 ( 38.20%) 0.6181* C 20 s( 28.55%)p 2.50( 71.39%)d 0.00( 0.06%) -0.0004 0.5340 0.0180 -0.0017 -0.5982 0.0126 -0.2048 -0.0006 -0.5603 0.0040 0.0070 0.0202 0.0078 0.0091 0.0028 ( 61.80%) -0.7861* H 24 s(100.00%) 1.0000 0.0023 207. (0.00740) BD*( 1) C 21 - H 22 ( 38.96%) 0.6242* C 21 s( 30.16%)p 2.31( 69.78%)d 0.00( 0.06%) 0.0003 -0.5492 -0.0072 0.0004 -0.0162 -0.0136 0.7668 0.0021 0.3305 -0.0104 -0.0004 -0.0015 -0.0164 0.0171 0.0059 ( 61.04%) -0.7813* H 22 s(100.00%) -1.0000 -0.0012 208. (0.01058) BD*( 1) C 21 - H 23 ( 39.39%) 0.6276* C 21 s( 30.11%)p 2.32( 69.83%)d 0.00( 0.06%) 0.0003 -0.5487 -0.0097 -0.0004 -0.6027 -0.0097 -0.1673 0.0203 -0.5536 0.0018 -0.0064 -0.0206 -0.0073 -0.0087 -0.0036 ( 60.61%) -0.7785* H 23 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 121.3 191.3 -- -- -- 60.2 12.7 1.9 2. BD ( 1) C 1 - C 6 39.5 277.5 -- -- -- 139.7 94.6 2.0 4. BD ( 1) C 1 - C 19 126.9 351.9 127.4 353.2 1.1 53.4 170.3 1.3 5. BD ( 1) C 2 - C 3 75.0 228.8 76.4 227.3 2.1 106.5 50.2 2.0 7. BD ( 2) C 2 - O 14 142.6 108.7 54.1 127.2 90.0 54.0 127.1 89.9 8. BD ( 1) C 3 - C 4 37.2 289.4 38.0 284.9 2.9 143.3 112.7 2.0 9. BD ( 2) C 3 - C 4 37.2 289.4 125.8 307.8 90.1 54.3 127.8 89.9 11. BD ( 1) C 4 - C 5 54.3 6.6 52.3 4.1 2.8 122.7 190.3 4.2 13. BD ( 1) C 5 - C 6 100.7 45.5 97.5 43.4 3.8 76.4 227.3 3.4 14. BD ( 2) C 5 - C 6 100.7 45.5 125.6 307.9 89.8 54.6 127.3 90.4 23. BD ( 1) C 19 - C 20 112.6 272.9 113.2 273.8 1.0 69.0 92.9 1.6 24. BD ( 1) C 19 - H 25 139.1 92.7 138.4 91.5 1.1 -- -- -- 26. BD ( 1) C 20 - C 21 75.6 316.0 74.2 313.6 2.7 102.9 138.0 2.5 27. BD ( 2) C 20 - C 21 75.6 316.0 137.2 27.7 88.6 138.3 32.1 88.2 29. BD ( 1) C 21 - H 22 114.0 270.2 112.6 272.2 2.3 -- -- -- 30. BD ( 1) C 21 - H 23 48.3 16.6 48.8 13.5 2.4 -- -- -- 43. LP ( 1) O 14 -- -- 141.9 104.7 -- -- -- -- 44. LP ( 2) O 14 -- -- 99.3 210.2 -- -- -- -- 185. BD*( 2) C 2 - O 14 142.6 108.7 54.1 127.2 90.0 54.0 127.1 89.9 187. BD*( 2) C 3 - C 4 37.2 289.4 125.8 307.8 90.1 54.3 127.8 89.9 192. BD*( 2) C 5 - C 6 100.7 45.5 125.6 307.9 89.8 54.6 127.3 90.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 65. RY*( 1) C 3 2.27 1.73 0.056 1. BD ( 1) C 1 - C 2 /121. RY*( 1) O 14 1.30 1.84 0.044 1. BD ( 1) C 1 - C 2 /144. RY*( 1) C 19 0.57 1.67 0.028 1. BD ( 1) C 1 - C 2 /180. BD*( 1) C 1 - C 6 1.00 1.03 0.029 1. BD ( 1) C 1 - C 2 /181. BD*( 1) C 1 - C 15 1.00 0.97 0.028 1. BD ( 1) C 1 - C 2 /182. BD*( 1) C 1 - C 19 1.03 0.97 0.028 1. BD ( 1) C 1 - C 2 /183. BD*( 1) C 2 - C 3 1.77 1.24 0.042 1. BD ( 1) C 1 - C 2 /184. BD*( 1) C 2 - O 14 0.81 1.24 0.028 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 3 - C 10 3.87 1.03 0.057 1. BD ( 1) C 1 - C 2 /194. BD*( 1) C 6 - H 7 2.33 1.05 0.044 1. BD ( 1) C 1 - C 2 /198. BD*( 1) C 15 - H 16 1.77 1.03 0.038 1. BD ( 1) C 1 - C 2 /203. BD*( 1) C 19 - H 26 1.68 1.03 0.037 2. BD ( 1) C 1 - C 6 / 85. RY*( 1) C 5 0.86 1.90 0.036 2. BD ( 1) C 1 - C 6 / 86. RY*( 2) C 5 1.67 1.31 0.042 2. BD ( 1) C 1 - C 6 /132. RY*( 2) C 15 0.92 1.56 0.034 2. BD ( 1) C 1 - C 6 /144. RY*( 1) C 19 1.01 1.69 0.037 2. BD ( 1) C 1 - C 6 /179. BD*( 1) C 1 - C 2 0.63 1.03 0.023 2. BD ( 1) C 1 - C 6 /181. BD*( 1) C 1 - C 15 1.18 0.99 0.031 2. BD ( 1) C 1 - C 6 /182. BD*( 1) C 1 - C 19 1.28 0.99 0.032 2. BD ( 1) C 1 - C 6 /184. BD*( 1) C 2 - O 14 2.45 1.26 0.050 2. BD ( 1) C 1 - C 6 /191. BD*( 1) C 5 - C 6 2.33 1.29 0.049 2. BD ( 1) C 1 - C 6 /193. BD*( 1) C 5 - H 8 3.31 1.06 0.053 2. BD ( 1) C 1 - C 6 /199. BD*( 1) C 15 - H 17 1.73 1.06 0.038 2. BD ( 1) C 1 - C 6 /202. BD*( 1) C 19 - H 25 1.70 1.05 0.038 3. BD ( 1) C 1 - C 15 / 57. RY*( 3) C 2 0.72 1.66 0.031 3. BD ( 1) C 1 - C 15 / 96. RY*( 2) C 6 1.02 1.37 0.034 3. BD ( 1) C 1 - C 15 /145. RY*( 2) C 19 1.19 1.45 0.038 3. BD ( 1) C 1 - C 15 /179. BD*( 1) C 1 - C 2 1.17 0.99 0.031 3. BD ( 1) C 1 - C 15 /180. BD*( 1) C 1 - C 6 1.13 1.01 0.030 3. BD ( 1) C 1 - C 15 /182. BD*( 1) C 1 - C 19 1.09 0.96 0.029 3. BD ( 1) C 1 - C 15 /183. BD*( 1) C 2 - C 3 1.38 1.23 0.037 3. BD ( 1) C 1 - C 15 /185. BD*( 2) C 2 - O 14 2.76 0.63 0.039 3. BD ( 1) C 1 - C 15 /191. BD*( 1) C 5 - C 6 1.04 1.26 0.032 3. BD ( 1) C 1 - C 15 /192. BD*( 2) C 5 - C 6 2.51 0.64 0.036 3. BD ( 1) C 1 - C 15 /201. BD*( 1) C 19 - C 20 2.05 1.02 0.041 4. BD ( 1) C 1 - C 19 / 57. RY*( 3) C 2 0.61 1.66 0.029 4. BD ( 1) C 1 - C 19 / 96. RY*( 2) C 6 0.79 1.37 0.030 4. BD ( 1) C 1 - C 19 /131. RY*( 1) C 15 1.05 1.48 0.036 4. BD ( 1) C 1 - C 19 /156. RY*( 3) C 20 0.85 1.46 0.032 4. BD ( 1) C 1 - C 19 /179. BD*( 1) C 1 - C 2 1.12 0.99 0.030 4. BD ( 1) C 1 - C 19 /180. BD*( 1) C 1 - C 6 1.08 1.01 0.030 4. BD ( 1) C 1 - C 19 /181. BD*( 1) C 1 - C 15 0.96 0.96 0.027 4. BD ( 1) C 1 - C 19 /183. BD*( 1) C 2 - C 3 1.36 1.23 0.037 4. BD ( 1) C 1 - C 19 /185. BD*( 2) C 2 - O 14 2.31 0.63 0.035 4. BD ( 1) C 1 - C 19 /191. BD*( 1) C 5 - C 6 1.03 1.26 0.032 4. BD ( 1) C 1 - C 19 /192. BD*( 2) C 5 - C 6 2.19 0.64 0.034 4. BD ( 1) C 1 - C 19 /200. BD*( 1) C 15 - H 18 1.51 1.01 0.035 4. BD ( 1) C 1 - C 19 /201. BD*( 1) C 19 - C 20 0.74 1.02 0.025 4. BD ( 1) C 1 - C 19 /202. BD*( 1) C 19 - H 25 0.56 1.02 0.022 4. BD ( 1) C 1 - C 19 /204. BD*( 1) C 20 - C 21 0.79 1.26 0.029 4. BD ( 1) C 1 - C 19 /205. BD*( 2) C 20 - C 21 2.14 0.64 0.033 5. BD ( 1) C 2 - C 3 / 45. RY*( 1) C 1 1.24 1.76 0.042 5. BD ( 1) C 2 - C 3 / 46. RY*( 2) C 1 0.66 1.74 0.030 5. BD ( 1) C 2 - C 3 / 75. RY*( 1) C 4 0.80 2.04 0.036 5. BD ( 1) C 2 - C 3 / 76. RY*( 2) C 4 1.03 1.52 0.035 5. BD ( 1) C 2 - C 3 /108. RY*( 1) C 10 0.75 1.48 0.030 5. BD ( 1) C 2 - C 3 /121. RY*( 1) O 14 0.70 1.96 0.033 5. BD ( 1) C 2 - C 3 /179. BD*( 1) C 1 - C 2 1.80 1.13 0.041 5. BD ( 1) C 2 - C 3 /182. BD*( 1) C 1 - C 19 0.54 1.09 0.022 5. BD ( 1) C 2 - C 3 /184. BD*( 1) C 2 - O 14 1.97 1.36 0.046 5. BD ( 1) C 2 - C 3 /186. BD*( 1) C 3 - C 4 4.86 1.39 0.073 5. BD ( 1) C 2 - C 3 /188. BD*( 1) C 3 - C 10 1.99 1.15 0.043 5. BD ( 1) C 2 - C 3 /190. BD*( 1) C 4 - H 9 2.86 1.16 0.052 5. BD ( 1) C 2 - C 3 /196. BD*( 1) C 10 - H 12 0.69 1.16 0.025 6. BD ( 1) C 2 - O 14 / 45. RY*( 1) C 1 0.80 2.10 0.037 6. BD ( 1) C 2 - O 14 / 55. RY*( 1) C 2 1.52 1.96 0.049 6. BD ( 1) C 2 - O 14 / 65. RY*( 1) C 3 0.72 2.19 0.035 6. BD ( 1) C 2 - O 14 / 66. RY*( 2) C 3 0.53 2.28 0.031 6. BD ( 1) C 2 - O 14 /179. BD*( 1) C 1 - C 2 1.34 1.47 0.040 6. BD ( 1) C 2 - O 14 /180. BD*( 1) C 1 - C 6 0.78 1.49 0.031 6. BD ( 1) C 2 - O 14 /183. BD*( 1) C 2 - C 3 2.44 1.70 0.058 6. BD ( 1) C 2 - O 14 /186. BD*( 1) C 3 - C 4 1.98 1.73 0.052 7. BD ( 2) C 2 - O 14 / 67. RY*( 3) C 3 0.59 1.24 0.024 7. BD ( 2) C 2 - O 14 /181. BD*( 1) C 1 - C 15 0.94 0.72 0.023 7. BD ( 2) C 2 - O 14 /182. BD*( 1) C 1 - C 19 0.93 0.72 0.023 7. BD ( 2) C 2 - O 14 /187. BD*( 2) C 3 - C 4 9.40 0.41 0.058 8. BD ( 1) C 3 - C 4 / 56. RY*( 2) C 2 1.14 2.04 0.043 8. BD ( 1) C 3 - C 4 / 85. RY*( 1) C 5 0.78 2.00 0.035 8. BD ( 1) C 3 - C 4 / 86. RY*( 2) C 5 1.94 1.42 0.047 8. BD ( 1) C 3 - C 4 /108. RY*( 1) C 10 0.69 1.48 0.029 8. BD ( 1) C 3 - C 4 /183. BD*( 1) C 2 - C 3 3.78 1.36 0.064 8. BD ( 1) C 3 - C 4 /184. BD*( 1) C 2 - O 14 3.08 1.36 0.058 8. BD ( 1) C 3 - C 4 /188. BD*( 1) C 3 - C 10 2.46 1.15 0.048 8. BD ( 1) C 3 - C 4 /189. BD*( 1) C 4 - C 5 4.60 1.39 0.071 8. BD ( 1) C 3 - C 4 /190. BD*( 1) C 4 - H 9 1.40 1.16 0.036 8. BD ( 1) C 3 - C 4 /193. BD*( 1) C 5 - H 8 2.54 1.16 0.049 9. BD ( 2) C 3 - C 4 / 57. RY*( 3) C 2 1.08 1.33 0.036 9. BD ( 2) C 3 - C 4 / 87. RY*( 3) C 5 1.59 1.44 0.046 9. BD ( 2) C 3 - C 4 /110. RY*( 3) C 10 0.57 1.61 0.029 9. BD ( 2) C 3 - C 4 /185. BD*( 2) C 2 - O 14 33.89 0.30 0.091 9. BD ( 2) C 3 - C 4 /187. BD*( 2) C 3 - C 4 0.89 0.32 0.015 9. BD ( 2) C 3 - C 4 /192. BD*( 2) C 5 - C 6 16.53 0.32 0.067 9. BD ( 2) C 3 - C 4 /195. BD*( 1) C 10 - H 11 2.55 0.69 0.040 9. BD ( 2) C 3 - C 4 /197. BD*( 1) C 10 - H 13 2.56 0.70 0.040 10. BD ( 1) C 3 - C 10 / 55. RY*( 1) C 2 1.15 1.50 0.037 10. BD ( 1) C 3 - C 10 / 75. RY*( 1) C 4 1.35 1.92 0.046 10. BD ( 1) C 3 - C 10 /179. BD*( 1) C 1 - C 2 4.29 1.01 0.060 10. BD ( 1) C 3 - C 10 /183. BD*( 1) C 2 - C 3 2.80 1.24 0.053 10. BD ( 1) C 3 - C 10 /186. BD*( 1) C 3 - C 4 3.09 1.27 0.056 10. BD ( 1) C 3 - C 10 /189. BD*( 1) C 4 - C 5 3.40 1.27 0.059 11. BD ( 1) C 4 - C 5 / 66. RY*( 2) C 3 3.29 1.96 0.072 11. BD ( 1) C 4 - C 5 / 95. RY*( 1) C 6 1.21 2.02 0.044 11. BD ( 1) C 4 - C 5 / 97. RY*( 3) C 6 1.36 1.57 0.041 11. BD ( 1) C 4 - C 5 /186. BD*( 1) C 3 - C 4 4.68 1.41 0.072 11. BD ( 1) C 4 - C 5 /188. BD*( 1) C 3 - C 10 3.45 1.17 0.057 11. BD ( 1) C 4 - C 5 /190. BD*( 1) C 4 - H 9 1.30 1.18 0.035 11. BD ( 1) C 4 - C 5 /191. BD*( 1) C 5 - C 6 4.55 1.41 0.072 11. BD ( 1) C 4 - C 5 /193. BD*( 1) C 5 - H 8 1.42 1.18 0.037 11. BD ( 1) C 4 - C 5 /194. BD*( 1) C 6 - H 7 2.68 1.18 0.050 12. BD ( 1) C 4 - H 9 / 65. RY*( 1) C 3 1.03 1.64 0.037 12. BD ( 1) C 4 - H 9 / 66. RY*( 2) C 3 0.78 1.73 0.033 12. BD ( 1) C 4 - H 9 / 85. RY*( 1) C 5 1.22 1.79 0.042 12. BD ( 1) C 4 - H 9 /183. BD*( 1) C 2 - C 3 4.98 1.15 0.068 12. BD ( 1) C 4 - H 9 /186. BD*( 1) C 3 - C 4 1.41 1.18 0.036 12. BD ( 1) C 4 - H 9 /189. BD*( 1) C 4 - C 5 0.83 1.17 0.028 12. BD ( 1) C 4 - H 9 /191. BD*( 1) C 5 - C 6 4.95 1.18 0.068 13. BD ( 1) C 5 - C 6 / 46. RY*( 2) C 1 1.97 1.75 0.053 13. BD ( 1) C 5 - C 6 / 75. RY*( 1) C 4 0.80 2.05 0.036 13. BD ( 1) C 5 - C 6 / 76. RY*( 2) C 4 1.85 1.53 0.048 13. BD ( 1) C 5 - C 6 /180. BD*( 1) C 1 - C 6 1.94 1.16 0.042 13. BD ( 1) C 5 - C 6 /181. BD*( 1) C 1 - C 15 0.58 1.10 0.023 13. BD ( 1) C 5 - C 6 /182. BD*( 1) C 1 - C 19 0.68 1.10 0.025 13. BD ( 1) C 5 - C 6 /189. BD*( 1) C 4 - C 5 4.59 1.40 0.072 13. BD ( 1) C 5 - C 6 /190. BD*( 1) C 4 - H 9 2.69 1.17 0.050 13. BD ( 1) C 5 - C 6 /193. BD*( 1) C 5 - H 8 1.76 1.17 0.041 13. BD ( 1) C 5 - C 6 /194. BD*( 1) C 6 - H 7 1.36 1.18 0.036 14. BD ( 2) C 5 - C 6 / 77. RY*( 3) C 4 1.81 1.55 0.049 14. BD ( 2) C 5 - C 6 /181. BD*( 1) C 1 - C 15 2.21 0.63 0.035 14. BD ( 2) C 5 - C 6 /182. BD*( 1) C 1 - C 19 2.36 0.64 0.036 14. BD ( 2) C 5 - C 6 /187. BD*( 2) C 3 - C 4 23.57 0.33 0.079 14. BD ( 2) C 5 - C 6 /192. BD*( 2) C 5 - C 6 0.50 0.32 0.012 15. BD ( 1) C 5 - H 8 / 75. RY*( 1) C 4 1.14 1.83 0.041 15. BD ( 1) C 5 - H 8 / 95. RY*( 1) C 6 1.28 1.79 0.043 15. BD ( 1) C 5 - H 8 /180. BD*( 1) C 1 - C 6 5.09 0.93 0.062 15. BD ( 1) C 5 - H 8 /186. BD*( 1) C 3 - C 4 4.88 1.18 0.068 15. BD ( 1) C 5 - H 8 /189. BD*( 1) C 4 - C 5 1.16 1.17 0.033 15. BD ( 1) C 5 - H 8 /191. BD*( 1) C 5 - C 6 1.60 1.18 0.039 16. BD ( 1) C 6 - H 7 / 45. RY*( 1) C 1 1.10 1.56 0.037 16. BD ( 1) C 6 - H 7 / 85. RY*( 1) C 5 1.18 1.80 0.041 16. BD ( 1) C 6 - H 7 /179. BD*( 1) C 1 - C 2 2.31 0.92 0.042 16. BD ( 1) C 6 - H 7 /189. BD*( 1) C 4 - C 5 4.44 1.18 0.065 16. BD ( 1) C 6 - H 7 /191. BD*( 1) C 5 - C 6 1.20 1.19 0.034 17. BD ( 1) C 10 - H 11 / 67. RY*( 3) C 3 0.90 1.37 0.031 17. BD ( 1) C 10 - H 11 /186. BD*( 1) C 3 - C 4 1.82 1.15 0.041 17. BD ( 1) C 10 - H 11 /187. BD*( 2) C 3 - C 4 3.26 0.54 0.039 18. BD ( 1) C 10 - H 12 /183. BD*( 1) C 2 - C 3 3.64 1.12 0.058 19. BD ( 1) C 10 - H 13 / 67. RY*( 3) C 3 0.90 1.37 0.031 19. BD ( 1) C 10 - H 13 /186. BD*( 1) C 3 - C 4 1.80 1.15 0.041 19. BD ( 1) C 10 - H 13 /187. BD*( 2) C 3 - C 4 3.27 0.54 0.039 20. BD ( 1) C 15 - H 16 /179. BD*( 1) C 1 - C 2 2.64 0.90 0.044 21. BD ( 1) C 15 - H 17 /180. BD*( 1) C 1 - C 6 2.67 0.91 0.044 22. BD ( 1) C 15 - H 18 / 45. RY*( 1) C 1 0.74 1.53 0.030 22. BD ( 1) C 15 - H 18 /182. BD*( 1) C 1 - C 19 2.90 0.86 0.045 23. BD ( 1) C 19 - C 20 / 45. RY*( 1) C 1 1.45 1.65 0.044 23. BD ( 1) C 19 - C 20 /164. RY*( 1) C 21 1.82 1.73 0.050 23. BD ( 1) C 19 - C 20 /181. BD*( 1) C 1 - C 15 2.16 0.98 0.041 23. BD ( 1) C 19 - C 20 /182. BD*( 1) C 1 - C 19 0.98 0.98 0.028 23. BD ( 1) C 19 - C 20 /202. BD*( 1) C 19 - H 25 0.65 1.05 0.023 23. BD ( 1) C 19 - C 20 /204. BD*( 1) C 20 - C 21 2.20 1.28 0.047 23. BD ( 1) C 19 - C 20 /207. BD*( 1) C 21 - H 22 2.42 1.07 0.046 24. BD ( 1) C 19 - H 25 /180. BD*( 1) C 1 - C 6 2.90 0.90 0.046 24. BD ( 1) C 19 - H 25 /204. BD*( 1) C 20 - C 21 2.02 1.15 0.043 24. BD ( 1) C 19 - H 25 /205. BD*( 2) C 20 - C 21 2.91 0.54 0.035 25. BD ( 1) C 19 - H 26 /155. RY*( 2) C 20 0.78 1.28 0.028 25. BD ( 1) C 19 - H 26 /179. BD*( 1) C 1 - C 2 2.96 0.89 0.047 25. BD ( 1) C 19 - H 26 /206. BD*( 1) C 20 - H 24 3.37 0.95 0.050 26. BD ( 1) C 20 - C 21 /144. RY*( 1) C 19 1.64 1.79 0.048 26. BD ( 1) C 20 - C 21 /201. BD*( 1) C 19 - C 20 1.90 1.16 0.042 26. BD ( 1) C 20 - C 21 /206. BD*( 1) C 20 - H 24 1.31 1.19 0.035 26. BD ( 1) C 20 - C 21 /207. BD*( 1) C 21 - H 22 0.95 1.19 0.030 26. BD ( 1) C 20 - C 21 /208. BD*( 1) C 21 - H 23 0.81 1.18 0.028 27. BD ( 2) C 20 - C 21 /182. BD*( 1) C 1 - C 19 3.53 0.63 0.042 27. BD ( 2) C 20 - C 21 /202. BD*( 1) C 19 - H 25 1.91 0.69 0.033 28. BD ( 1) C 20 - H 24 /144. RY*( 1) C 19 0.87 1.57 0.033 28. BD ( 1) C 20 - H 24 /164. RY*( 1) C 21 1.04 1.63 0.037 28. BD ( 1) C 20 - H 24 /203. BD*( 1) C 19 - H 26 2.00 0.92 0.038 28. BD ( 1) C 20 - H 24 /204. BD*( 1) C 20 - C 21 1.05 1.17 0.031 28. BD ( 1) C 20 - H 24 /208. BD*( 1) C 21 - H 23 4.29 0.96 0.057 29. BD ( 1) C 21 - H 22 /154. RY*( 1) C 20 1.52 1.68 0.045 29. BD ( 1) C 21 - H 22 /155. RY*( 2) C 20 0.50 1.30 0.023 29. BD ( 1) C 21 - H 22 /201. BD*( 1) C 19 - C 20 5.70 0.94 0.065 29. BD ( 1) C 21 - H 22 /204. BD*( 1) C 20 - C 21 1.13 1.18 0.033 30. BD ( 1) C 21 - H 23 /154. RY*( 1) C 20 1.16 1.68 0.040 30. BD ( 1) C 21 - H 23 /155. RY*( 2) C 20 1.28 1.30 0.036 30. BD ( 1) C 21 - H 23 /204. BD*( 1) C 20 - C 21 1.07 1.18 0.032 30. BD ( 1) C 21 - H 23 /206. BD*( 1) C 20 - H 24 4.55 0.97 0.059 31. CR ( 1) C 1 / 56. RY*( 2) C 2 1.08 11.38 0.099 31. CR ( 1) C 1 / 97. RY*( 3) C 6 0.90 10.89 0.088 31. CR ( 1) C 1 /133. RY*( 3) C 15 1.02 10.97 0.095 31. CR ( 1) C 1 /146. RY*( 3) C 19 1.00 11.09 0.094 31. CR ( 1) C 1 /183. BD*( 1) C 2 - C 3 0.65 10.70 0.075 32. CR ( 1) C 2 / 46. RY*( 2) C 1 1.44 11.11 0.113 32. CR ( 1) C 2 / 66. RY*( 2) C 3 2.02 11.31 0.135 32. CR ( 1) C 2 /183. BD*( 1) C 2 - C 3 1.04 10.73 0.095 32. CR ( 1) C 2 /186. BD*( 1) C 3 - C 4 1.02 10.76 0.094 32. CR ( 1) C 2 /188. BD*( 1) C 3 - C 10 0.90 10.52 0.087 33. CR ( 1) C 3 / 56. RY*( 2) C 2 1.58 11.34 0.120 33. CR ( 1) C 3 / 59. RY*( 5) C 2 0.90 11.76 0.092 33. CR ( 1) C 3 / 76. RY*( 2) C 4 1.73 10.81 0.122 33. CR ( 1) C 3 /109. RY*( 2) C 10 1.13 10.79 0.099 33. CR ( 1) C 3 /179. BD*( 1) C 1 - C 2 1.08 10.43 0.097 33. CR ( 1) C 3 /183. BD*( 1) C 2 - C 3 0.51 10.66 0.067 33. CR ( 1) C 3 /184. BD*( 1) C 2 - O 14 0.69 10.66 0.077 33. CR ( 1) C 3 /186. BD*( 1) C 3 - C 4 0.81 10.69 0.084 33. CR ( 1) C 3 /189. BD*( 1) C 4 - C 5 1.15 10.68 0.099 33. CR ( 1) C 3 /190. BD*( 1) C 4 - H 9 0.69 10.46 0.076 34. CR ( 1) C 4 / 65. RY*( 1) C 3 2.38 11.16 0.146 34. CR ( 1) C 4 / 86. RY*( 2) C 5 1.95 10.72 0.129 34. CR ( 1) C 4 / 88. RY*( 4) C 5 0.57 11.38 0.072 34. CR ( 1) C 4 /183. BD*( 1) C 2 - C 3 0.97 10.67 0.092 34. CR ( 1) C 4 /186. BD*( 1) C 3 - C 4 0.61 10.70 0.073 34. CR ( 1) C 4 /188. BD*( 1) C 3 - C 10 1.01 10.46 0.092 34. CR ( 1) C 4 /189. BD*( 1) C 4 - C 5 0.50 10.70 0.066 34. CR ( 1) C 4 /191. BD*( 1) C 5 - C 6 0.95 10.70 0.090 34. CR ( 1) C 4 /193. BD*( 1) C 5 - H 8 0.77 10.47 0.081 35. CR ( 1) C 5 / 76. RY*( 2) C 4 1.81 10.82 0.125 35. CR ( 1) C 5 / 78. RY*( 4) C 4 0.60 11.34 0.074 35. CR ( 1) C 5 / 97. RY*( 3) C 6 1.73 10.86 0.123 35. CR ( 1) C 5 / 98. RY*( 4) C 6 1.18 11.12 0.102 35. CR ( 1) C 5 /180. BD*( 1) C 1 - C 6 0.90 10.45 0.087 35. CR ( 1) C 5 /186. BD*( 1) C 3 - C 4 1.19 10.69 0.101 35. CR ( 1) C 5 /189. BD*( 1) C 4 - C 5 0.58 10.69 0.070 35. CR ( 1) C 5 /190. BD*( 1) C 4 - H 9 0.68 10.46 0.075 35. CR ( 1) C 5 /191. BD*( 1) C 5 - C 6 0.81 10.69 0.083 35. CR ( 1) C 5 /194. BD*( 1) C 6 - H 7 0.79 10.47 0.081 36. CR ( 1) C 6 / 45. RY*( 1) C 1 1.35 11.09 0.110 36. CR ( 1) C 6 / 86. RY*( 2) C 5 1.96 10.74 0.129 36. CR ( 1) C 6 / 88. RY*( 4) C 5 0.61 11.40 0.075 36. CR ( 1) C 6 /189. BD*( 1) C 4 - C 5 1.02 10.71 0.094 36. CR ( 1) C 6 /191. BD*( 1) C 5 - C 6 0.82 10.72 0.084 36. CR ( 1) C 6 /193. BD*( 1) C 5 - H 8 0.81 10.49 0.082 37. CR ( 1) C 10 /183. BD*( 1) C 2 - C 3 0.69 10.69 0.078 37. CR ( 1) C 10 /186. BD*( 1) C 3 - C 4 0.72 10.72 0.079 38. CR ( 1) O 14 / 55. RY*( 1) C 2 5.82 19.73 0.304 38. CR ( 1) O 14 /179. BD*( 1) C 1 - C 2 0.70 19.24 0.106 38. CR ( 1) O 14 /183. BD*( 1) C 2 - C 3 0.74 19.48 0.109 39. CR ( 1) C 15 / 47. RY*( 3) C 1 0.74 11.13 0.081 40. CR ( 1) C 19 / 47. RY*( 3) C 1 0.91 11.13 0.090 40. CR ( 1) C 19 /155. RY*( 2) C 20 0.54 10.84 0.068 40. CR ( 1) C 19 /204. BD*( 1) C 20 - C 21 0.55 10.73 0.069 41. CR ( 1) C 20 /145. RY*( 2) C 19 0.99 10.91 0.093 41. CR ( 1) C 20 /165. RY*( 2) C 21 2.79 10.70 0.154 41. CR ( 1) C 20 /204. BD*( 1) C 20 - C 21 0.90 10.72 0.088 41. CR ( 1) C 20 /207. BD*( 1) C 21 - H 22 0.68 10.51 0.075 41. CR ( 1) C 20 /208. BD*( 1) C 21 - H 23 0.74 10.50 0.079 42. CR ( 1) C 21 /155. RY*( 2) C 20 3.39 10.83 0.171 42. CR ( 1) C 21 /201. BD*( 1) C 19 - C 20 1.11 10.47 0.096 42. CR ( 1) C 21 /204. BD*( 1) C 20 - C 21 1.01 10.71 0.093 42. CR ( 1) C 21 /206. BD*( 1) C 20 - H 24 0.81 10.50 0.083 43. LP ( 1) O 14 / 55. RY*( 1) C 2 15.57 1.55 0.139 43. LP ( 1) O 14 /179. BD*( 1) C 1 - C 2 1.69 1.06 0.038 43. LP ( 1) O 14 /183. BD*( 1) C 2 - C 3 2.09 1.29 0.047 44. LP ( 2) O 14 / 58. RY*( 4) C 2 1.88 2.38 0.061 44. LP ( 2) O 14 / 59. RY*( 5) C 2 0.68 1.97 0.034 44. LP ( 2) O 14 /179. BD*( 1) C 1 - C 2 22.39 0.64 0.108 44. LP ( 2) O 14 /180. BD*( 1) C 1 - C 6 0.92 0.66 0.022 44. LP ( 2) O 14 /183. BD*( 1) C 2 - C 3 16.03 0.87 0.107 44. LP ( 2) O 14 /186. BD*( 1) C 3 - C 4 0.68 0.90 0.023 44. LP ( 2) O 14 /196. BD*( 1) C 10 - H 12 0.71 0.67 0.020 185. BD*( 2) C 2 - O 14 / 60. RY*( 6) C 2 0.74 1.97 0.103 185. BD*( 2) C 2 - O 14 / 63. RY*( 9) C 2 0.58 2.05 0.093 185. BD*( 2) C 2 - O 14 /122. RY*( 2) O 14 1.32 1.04 0.099 185. BD*( 2) C 2 - O 14 /181. BD*( 1) C 1 - C 15 1.04 0.33 0.048 185. BD*( 2) C 2 - O 14 /182. BD*( 1) C 1 - C 19 1.26 0.33 0.051 185. BD*( 2) C 2 - O 14 /187. BD*( 2) C 3 - C 4 106.95 0.02 0.092 185. BD*( 2) C 2 - O 14 /192. BD*( 2) C 5 - C 6 1.51 0.01 0.010 185. BD*( 2) C 2 - O 14 /205. BD*( 2) C 20 - C 21 1.09 0.02 0.010 187. BD*( 2) C 3 - C 4 / 79. RY*( 5) C 4 1.00 1.28 0.104 187. BD*( 2) C 3 - C 4 /195. BD*( 1) C 10 - H 11 0.50 0.37 0.039 187. BD*( 2) C 3 - C 4 /197. BD*( 1) C 10 - H 13 0.51 0.37 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H14O) 1. BD ( 1) C 1 - C 2 1.96499 -0.60730 188(v),194(v),65(v),198(v) 183(g),203(v),121(v),182(g) 181(g),180(g),184(g),144(v) 2. BD ( 1) C 1 - C 6 1.96906 -0.62082 193(v),184(v),191(g),199(v) 202(v),86(v),182(g),181(g) 144(v),132(v),85(v),179(g) 3. BD ( 1) C 1 - C 15 1.95126 -0.59036 185(v),192(v),201(v),183(v) 145(v),179(g),180(g),182(g) 191(v),96(v),57(v) 4. BD ( 1) C 1 - C 19 1.94314 -0.58883 185(v),192(v),205(v),200(v) 183(v),179(g),180(g),131(v) 191(v),181(g),156(v),204(v) 96(v),201(g),57(v),202(g) 5. BD ( 1) C 2 - C 3 1.97499 -0.72640 186(g),190(v),188(g),184(g) 179(g),45(v),76(v),75(v) 108(v),121(v),196(v),46(v) 182(v) 6. BD ( 1) C 2 - O 14 1.99332 -1.06247 183(g),186(v),55(g),179(g) 45(v),180(v),65(v),66(v) 7. BD ( 2) C 2 - O 14 1.95789 -0.35352 187(v),181(v),182(v),67(v) 8. BD ( 1) C 3 - C 4 1.97259 -0.72612 189(g),183(g),184(v),193(v) 188(g),86(v),190(g),56(v) 85(v),108(v) 9. BD ( 2) C 3 - C 4 1.75011 -0.26129 185(v),192(v),197(v),195(v) 87(v),57(v),187(g),110(v) 10. BD ( 1) C 3 - C 10 1.97690 -0.60399 179(v),189(v),186(g),183(g) 75(v),55(v) 11. BD ( 1) C 4 - C 5 1.97532 -0.73988 186(g),191(g),188(v),66(v) 194(v),193(g),97(v),190(g) 95(v) 12. BD ( 1) C 4 - H 9 1.97739 -0.51022 183(v),191(v),186(g),85(v) 65(v),189(g),66(v) 13. BD ( 1) C 5 - C 6 1.97914 -0.73538 189(g),190(v),46(v),180(g) 76(v),193(g),194(g),75(v) 182(v),181(v) 14. BD ( 2) C 5 - C 6 1.83197 -0.26817 187(v),182(v),181(v),77(v) 15. BD ( 1) C 5 - H 8 1.97586 -0.51172 180(v),186(v),191(g),95(v) 189(g),75(v) 16. BD ( 1) C 6 - H 7 1.98275 -0.51959 189(v),179(v),191(g),85(v) 45(v) 17. BD ( 1) C 10 - H 11 1.98077 -0.48049 187(v),186(v),67(v) 18. BD ( 1) C 10 - H 12 1.99148 -0.48730 183(v) 19. BD ( 1) C 10 - H 13 1.98069 -0.48050 187(v),186(v),67(v) 20. BD ( 1) C 15 - H 16 1.98878 -0.49108 179(v) 21. BD ( 1) C 15 - H 17 1.98636 -0.48555 180(v) 22. BD ( 1) C 15 - H 18 1.98961 -0.48983 182(v),45(v) 23. BD ( 1) C 19 - C 20 1.98097 -0.61229 207(v),204(g),181(v),164(v) 45(v),182(g),202(g) 24. BD ( 1) C 19 - H 25 1.97054 -0.48058 205(v),180(v),204(v) 25. BD ( 1) C 19 - H 26 1.98044 -0.48781 206(v),179(v),155(v) 26. BD ( 1) C 20 - C 21 1.99076 -0.72710 201(g),144(v),206(g),207(g) 208(g) 27. BD ( 2) C 20 - C 21 1.98069 -0.26134 182(v),202(v) 28. BD ( 1) C 20 - H 24 1.97800 -0.50396 208(v),203(v),204(g),164(v) 144(v) 29. BD ( 1) C 21 - H 22 1.98655 -0.50742 201(v),154(v),204(g),155(v) 30. BD ( 1) C 21 - H 23 1.98680 -0.50994 206(v),155(v),154(v),204(g) 31. CR ( 1) C 1 1.99899 -10.06058 56(v),133(v),146(v),97(v) 183(v),191(v) 32. CR ( 1) C 2 1.99898 -10.09133 66(v),46(v),183(g),186(v) 188(v) 33. CR ( 1) C 3 1.99880 -10.02247 76(v),56(v),189(v),109(v) 179(v),59(v),186(g),190(v) 184(v),183(g) 34. CR ( 1) C 4 1.99891 -10.03429 65(v),86(v),188(v),183(v) 191(v),193(v),186(g),88(v) 189(g) 35. CR ( 1) C 5 1.99887 -10.02497 76(v),97(v),186(v),98(v) 180(v),191(g),194(v),190(v) 78(v),189(g) 36. CR ( 1) C 6 1.99905 -10.05315 86(v),45(v),189(v),191(g) 193(v),88(v) 37. CR ( 1) C 10 1.99942 -10.05522 186(v),183(v) 38. CR ( 1) O 14 1.99980 -18.83927 55(v),183(v),179(v) 39. CR ( 1) C 15 1.99937 -10.05911 47(v) 40. CR ( 1) C 19 1.99920 -10.05663 47(v),204(v),155(v) 41. CR ( 1) C 20 1.99910 -10.04769 165(v),145(v),204(g),208(v) 207(v) 42. CR ( 1) C 21 1.99909 -10.04476 155(v),201(v),204(g),206(v) 43. LP ( 1) O 14 1.97770 -0.65277 55(v),183(v),179(v) 44. LP ( 2) O 14 1.89767 -0.23783 179(v),183(v),58(v),180(r) 196(r),59(v),186(r) 45. RY*( 1) C 1 0.00638 1.03741 46. RY*( 2) C 1 0.00388 1.01782 47. RY*( 3) C 1 0.00147 1.06997 48. RY*( 4) C 1 0.00060 1.96401 49. RY*( 5) C 1 0.00048 2.03392 50. RY*( 6) C 1 0.00045 1.96537 51. RY*( 7) C 1 0.00029 2.21498 52. RY*( 8) C 1 0.00025 2.12456 53. RY*( 9) C 1 0.00012 2.23503 54. RY*( 10) C 1 0.00003 4.45851 55. RY*( 1) C 2 0.01749 0.89258 56. RY*( 2) C 2 0.00552 1.31627 57. RY*( 3) C 2 0.00431 1.06710 58. RY*( 4) C 2 0.00243 2.14035 59. RY*( 5) C 2 0.00146 1.73474 60. RY*( 6) C 2 0.00110 2.00863 61. RY*( 7) C 2 0.00031 2.67651 62. RY*( 8) C 2 0.00013 3.59381 63. RY*( 9) C 2 0.00006 2.09193 64. RY*( 10) C 2 0.00002 2.46872 65. RY*( 1) C 3 0.00510 1.12510 66. RY*( 2) C 3 0.00462 1.22107 67. RY*( 3) C 3 0.00236 0.88985 68. RY*( 4) C 3 0.00092 1.23938 69. RY*( 5) C 3 0.00030 2.40155 70. RY*( 6) C 3 0.00027 1.96288 71. RY*( 7) C 3 0.00020 1.79616 72. RY*( 8) C 3 0.00010 2.90438 73. RY*( 9) C 3 0.00007 3.37581 74. RY*( 10) C 3 0.00002 2.63395 75. RY*( 1) C 4 0.00536 1.31467 76. RY*( 2) C 4 0.00289 0.79019 77. RY*( 3) C 4 0.00132 1.28294 78. RY*( 4) C 4 0.00033 1.31248 79. RY*( 5) C 4 0.00024 1.33889 80. RY*( 6) C 4 0.00013 2.29078 81. RY*( 7) C 4 0.00007 3.65521 82. RY*( 8) C 4 0.00003 2.44743 83. RY*( 9) C 4 0.00001 1.88251 84. RY*( 10) C 4 0.00001 2.48512 85. RY*( 1) C 5 0.00531 1.27583 86. RY*( 2) C 5 0.00369 0.68970 87. RY*( 3) C 5 0.00112 1.18225 88. RY*( 4) C 5 0.00036 1.34595 89. RY*( 5) C 5 0.00014 2.43457 90. RY*( 6) C 5 0.00008 1.56556 91. RY*( 7) C 5 0.00005 3.31907 92. RY*( 8) C 5 0.00002 2.10812 93. RY*( 9) C 5 0.00002 2.92640 94. RY*( 10) C 5 0.00000 1.80919 95. RY*( 1) C 6 0.00431 1.27850 96. RY*( 2) C 6 0.00326 0.78306 97. RY*( 3) C 6 0.00291 0.83004 98. RY*( 4) C 6 0.00142 1.09798 99. RY*( 5) C 6 0.00020 1.90491 100. RY*( 6) C 6 0.00013 2.45257 101. RY*( 7) C 6 0.00005 2.36933 102. RY*( 8) C 6 0.00003 2.13907 103. RY*( 9) C 6 0.00002 4.07147 104. RY*( 10) C 6 0.00002 1.86511 105. RY*( 1) H 7 0.00121 0.59092 106. RY*( 1) H 8 0.00109 0.57205 107. RY*( 1) H 9 0.00134 0.59288 108. RY*( 1) C 10 0.00416 0.75195 109. RY*( 2) C 10 0.00096 0.76730 110. RY*( 3) C 10 0.00073 1.35072 111. RY*( 4) C 10 0.00015 1.92252 112. RY*( 5) C 10 0.00004 1.84342 113. RY*( 6) C 10 0.00002 1.57207 114. RY*( 7) C 10 0.00001 2.01958 115. RY*( 8) C 10 0.00001 1.77599 116. RY*( 9) C 10 0.00001 1.77811 117. RY*( 10) C 10 0.00001 4.13654 118. RY*( 1) H 11 0.00131 0.66943 119. RY*( 1) H 12 0.00082 0.67045 120. RY*( 1) H 13 0.00128 0.66784 121. RY*( 1) O 14 0.00291 1.23478 122. RY*( 2) O 14 0.00089 1.07647 123. RY*( 3) O 14 0.00026 2.27016 124. RY*( 4) O 14 0.00012 2.67349 125. RY*( 5) O 14 0.00008 1.77252 126. RY*( 6) O 14 0.00005 2.10928 127. RY*( 7) O 14 0.00001 1.86532 128. RY*( 8) O 14 0.00001 2.89000 129. RY*( 9) O 14 0.00001 1.94085 130. RY*( 10) O 14 0.00001 1.99978 131. RY*( 1) C 15 0.00283 0.89611 132. RY*( 2) C 15 0.00220 0.93418 133. RY*( 3) C 15 0.00063 0.91299 134. RY*( 4) C 15 0.00017 1.33952 135. RY*( 5) C 15 0.00007 1.83247 136. RY*( 6) C 15 0.00003 2.05250 137. RY*( 7) C 15 0.00001 1.96786 138. RY*( 8) C 15 0.00002 2.25661 139. RY*( 9) C 15 0.00000 3.94064 140. RY*( 10) C 15 0.00001 1.93461 141. RY*( 1) H 16 0.00100 0.66737 142. RY*( 1) H 17 0.00168 0.67826 143. RY*( 1) H 18 0.00087 0.66173 144. RY*( 1) C 19 0.00620 1.06643 145. RY*( 2) C 19 0.00309 0.86000 146. RY*( 3) C 19 0.00088 1.03388 147. RY*( 4) C 19 0.00067 1.51960 148. RY*( 5) C 19 0.00027 2.00953 149. RY*( 6) C 19 0.00013 1.70747 150. RY*( 7) C 19 0.00008 2.22842 151. RY*( 8) C 19 0.00004 2.18249 152. RY*( 9) C 19 0.00002 2.20081 153. RY*( 10) C 19 0.00001 3.92558 154. RY*( 1) C 20 0.00394 1.17222 155. RY*( 2) C 20 0.00295 0.78763 156. RY*( 3) C 20 0.00226 0.87033 157. RY*( 4) C 20 0.00057 1.22845 158. RY*( 5) C 20 0.00013 2.37093 159. RY*( 6) C 20 0.00006 2.04011 160. RY*( 7) C 20 0.00002 2.19786 161. RY*( 8) C 20 0.00002 3.90484 162. RY*( 9) C 20 0.00002 2.00591 163. RY*( 10) C 20 0.00001 1.90611 164. RY*( 1) C 21 0.00391 1.12242 165. RY*( 2) C 21 0.00121 0.65578 166. RY*( 3) C 21 0.00020 0.65900 167. RY*( 4) C 21 0.00003 1.33526 168. RY*( 5) C 21 0.00000 3.88517 169. RY*( 6) C 21 0.00000 2.08549 170. RY*( 7) C 21 0.00001 2.06042 171. RY*( 8) C 21 0.00001 1.93556 172. RY*( 9) C 21 0.00001 1.91224 173. RY*( 10) C 21 0.00000 1.84880 174. RY*( 1) H 22 0.00072 0.61430 175. RY*( 1) H 23 0.00094 0.62774 176. RY*( 1) H 24 0.00114 0.64062 177. RY*( 1) H 25 0.00211 0.68209 178. RY*( 1) H 26 0.00153 0.68230 179. BD*( 1) C 1 - C 2 0.07915 0.40421 180. BD*( 1) C 1 - C 6 0.02930 0.42323 181. BD*( 1) C 1 - C 15 0.01822 0.36639 182. BD*( 1) C 1 - C 19 0.03081 0.36748 183. BD*( 1) C 2 - C 3 0.05098 0.63638 184. BD*( 1) C 2 - O 14 0.01291 0.63665 185. BD*( 2) C 2 - O 14 0.22038 0.03939 187(v),122(g),182(v),192(r) 205(r),181(v),60(g),63(g) 186. BD*( 1) C 3 - C 4 0.02633 0.66558 187. BD*( 2) C 3 - C 4 0.18739 0.05954 192(v),185(v),79(g) 188. BD*( 1) C 3 - C 10 0.01903 0.42552 189. BD*( 1) C 4 - C 5 0.01983 0.66173 190. BD*( 1) C 4 - H 9 0.01840 0.43644 191. BD*( 1) C 5 - C 6 0.01722 0.66699 192. BD*( 2) C 5 - C 6 0.10766 0.05379 187(v),205(r) 193. BD*( 1) C 5 - H 8 0.01840 0.43680 194. BD*( 1) C 6 - H 7 0.01568 0.44135 195. BD*( 1) C 10 - H 11 0.00924 0.43369 196. BD*( 1) C 10 - H 12 0.00519 0.42927 197. BD*( 1) C 10 - H 13 0.00923 0.43454 198. BD*( 1) C 15 - H 16 0.00698 0.42162 199. BD*( 1) C 15 - H 17 0.00881 0.43637 200. BD*( 1) C 15 - H 18 0.00510 0.42479 201. BD*( 1) C 19 - C 20 0.01684 0.42898 202. BD*( 1) C 19 - H 25 0.01599 0.43277 203. BD*( 1) C 19 - H 26 0.01322 0.41967 204. BD*( 1) C 20 - C 21 0.00832 0.66886 205. BD*( 2) C 20 - C 21 0.02581 0.05447 206. BD*( 1) C 20 - H 24 0.01707 0.45830 207. BD*( 1) C 21 - H 22 0.00740 0.45917 208. BD*( 1) C 21 - H 23 0.01058 0.45376 ------------------------------- Total Lewis 86.81407 ( 98.6524%) Valence non-Lewis 1.03147 ( 1.1721%) Rydberg non-Lewis 0.15446 ( 0.1755%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C11H14O1\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C11H14O\\0,1\C\C,1,1.530109983\C,2,1.35932711,1,121.3627812\C,3,1. 344064178,2,119.5504421,1,0.30738066,0\C,4,1.339484527,3,125.0093455,2 ,0.09845444,0\C,5,1.336911977,4,120.8530174,3,-0.13812163,0\H,6,1.1035 77719,5,120.0067343,4,-179.926115,0\H,5,1.103964979,4,119.8240346,3,17 9.8722452,0\H,4,1.103307279,3,118.1768867,2,-179.9887029,0\C,3,1.51287 4219,4,120.8049848,5,-179.9428366,0\H,10,1.114197539,3,110.4369395,4,- 120.0712153,0\H,10,1.113682632,3,112.8447781,4,-0.29935372,0\H,10,1.11 4031763,3,110.5199446,4,119.642221,0\O,2,1.211553716,3,119.999951,4,-1 79.8957755,0\C,1,1.541261766,2,108.1171016,3,-119.7168489,0\H,15,1.114 388341,1,111.4251246,2,179.5727101,0\H,15,1.114237969,1,111.8600257,2, -60.6533685,0\H,15,1.114681311,1,111.1087225,2,59.70847252,0\C,1,1.543 633418,2,109.4456277,3,120.1330395,0\C,19,1.509230516,1,111.801424,2,- 59.94684991,0\C,20,1.340514938,19,123.8409648,1,-110.5212769,0\H,21,1. 102122417,20,121.0351326,19,179.5638502,0\H,21,1.101518438,20,121.4202 876,19,-0.18896545,0\H,20,1.103702616,19,117.3435803,1,68.84756842,0\H ,19,1.115158297,1,110.8914415,2,61.00650296,0\H,19,1.115084875,1,109.4 231626,2,177.7941311,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-502.753 9819\RMSD=5.159e-09\Dipole=0.9824378,0.07061,-0.6410825\Quadrupole=-0. 9244082,-0.4695337,1.3939419,0.2983292,3.3125039,-1.1748918\PG=C01 [X( C11H14O1)]\\@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 4 minutes 40.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 40.3 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 22:02:35 2019.