Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112097/Gau-3437.inp" -scrdir="/scratch/webmo-13362/112097/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3438. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------- C13H14O2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0.21109 1.40502 -0.01676 C 1.48652 1.87076 -0.07314 C 1.62024 3.27176 -0.09105 C 2.87651 3.84642 -0.1486 C 4.03323 3.04468 -0.18986 C 3.8891 1.65311 -0.17099 C 2.62908 1.05946 -0.11309 H 2.54755 -0.0212 -0.09989 H 4.77476 1.02548 -0.20205 C 5.36064 3.71015 -0.25177 C 6.54251 2.85984 -0.29803 C 7.56868 2.21297 -0.34246 C 8.81193 1.43527 -0.37871 C 8.55233 -0.02544 -0.8001 H 8.05367 -0.07425 -1.77319 H 9.4999 -0.57108 -0.87005 H 7.91818 -0.53309 -0.06473 C 9.53981 1.51335 0.98086 H 9.74622 2.55098 1.25934 H 8.93127 1.06195 1.7719 H 10.49062 0.97148 0.92647 H 9.46491 1.89632 -1.13454 O 5.48013 4.93207 -0.26487 H 2.99641 4.92477 -0.16334 H 0.7194 3.8765 -0.05912 H -1.08159 -0.13765 0.04381 H 0.39079 -0.47543 -0.90869 H 0.46169 -0.46512 0.88034 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.211093 1.405015 -0.016760 3 6 0 1.486523 1.870763 -0.073144 4 6 0 1.620243 3.271757 -0.091054 5 6 0 2.876506 3.846420 -0.148598 6 6 0 4.033231 3.044680 -0.189857 7 6 0 3.889103 1.653114 -0.170993 8 6 0 2.629080 1.059459 -0.113090 9 1 0 2.547550 -0.021197 -0.099885 10 1 0 4.774756 1.025477 -0.202048 11 6 0 5.360642 3.710151 -0.251765 12 6 0 6.542510 2.859837 -0.298025 13 6 0 7.568677 2.212966 -0.342463 14 6 0 8.811934 1.435270 -0.378708 15 6 0 8.552329 -0.025443 -0.800098 16 1 0 8.053668 -0.074249 -1.773190 17 1 0 9.499899 -0.571080 -0.870048 18 1 0 7.918175 -0.533085 -0.064727 19 6 0 9.539809 1.513353 0.980864 20 1 0 9.746219 2.550984 1.259339 21 1 0 8.931273 1.061947 1.771901 22 1 0 10.490620 0.971484 0.926468 23 1 0 9.464909 1.896319 -1.134536 24 8 0 5.480133 4.932074 -0.264868 25 1 0 2.996410 4.924774 -0.163342 26 1 0 0.719402 3.876495 -0.059122 27 1 0 -1.081589 -0.137648 0.043808 28 1 0 0.390793 -0.475433 -0.908693 29 1 0 0.461694 -0.465121 0.880338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420883 0.000000 3 C 2.390576 1.358978 0.000000 4 C 3.652105 2.340075 1.407475 0.000000 5 C 4.805342 3.616942 2.416809 1.382659 0.000000 6 C 5.056983 4.162596 2.806675 2.425662 1.408014 7 C 4.229320 3.689593 2.414402 2.788211 2.415874 8 C 2.836777 2.444453 1.401872 2.431563 2.798148 9 H 2.549596 2.738617 2.169333 3.421041 3.881887 10 H 4.887814 4.583165 3.397588 3.874151 3.400578 11 C 6.524193 5.646834 4.292325 3.769430 2.490009 12 C 7.146462 6.502496 5.156728 4.943807 3.799376 13 C 7.892995 7.408975 6.097724 6.047157 4.972145 14 C 8.936084 8.608507 7.344704 7.428045 6.410608 15 C 8.589711 8.499179 7.351848 7.708962 6.901503 16 H 8.246895 8.171857 7.056956 7.444078 6.694322 17 H 9.556736 9.534934 8.414978 8.801318 7.994006 18 H 7.936363 7.947178 6.866200 7.358088 6.678737 19 C 9.708774 9.382533 8.129827 8.182941 7.149720 20 H 10.152942 9.688153 8.394093 8.268891 7.131157 21 H 9.167061 8.908341 7.712501 7.861617 6.935547 22 H 10.576163 10.331810 9.103938 9.220097 8.209492 23 H 9.719450 9.334019 8.048717 8.032401 6.941327 24 O 7.377491 6.345430 5.035604 4.205427 2.823302 25 H 5.767023 4.490900 3.408061 2.152098 1.085100 26 H 3.943127 2.523566 2.147471 1.085469 2.159168 27 H 1.091192 2.013580 3.262299 4.352255 5.619282 28 H 1.097487 2.089000 2.720919 4.027594 5.043305 29 H 1.097494 2.089257 2.723189 4.031141 5.047714 6 7 8 9 10 6 C 0.000000 7 C 1.399137 0.000000 8 C 2.432825 1.394072 0.000000 9 H 3.408071 2.146657 1.083808 0.000000 10 H 2.151090 1.085944 2.147788 2.463008 0.000000 11 C 1.486171 2.530485 3.808783 4.675416 2.748310 12 C 2.518402 2.917685 4.311670 4.929434 2.549322 13 C 3.635164 3.725869 5.077678 5.501095 3.039053 14 C 5.045975 4.932025 6.199957 6.437511 4.061766 15 C 5.497299 4.995899 6.060847 6.045468 3.966378 16 H 5.329031 4.784811 5.785100 5.755006 3.798572 17 H 6.589449 6.075915 7.102098 7.016458 5.032116 18 H 5.282883 4.585213 5.523863 5.395079 3.511275 19 C 5.834205 5.768603 7.011486 7.239789 4.933866 20 H 5.914570 6.095722 7.400127 7.764306 5.401691 21 H 5.636536 5.435788 6.578057 6.740082 4.601569 22 H 6.873296 6.726743 7.930462 8.070389 5.826454 23 H 5.631543 5.663672 6.962201 7.252394 4.860600 24 O 2.379371 3.645788 4.811308 5.758659 3.970265 25 H 2.147197 3.391271 3.883055 4.966702 4.285852 26 H 3.419133 3.873363 3.403744 4.305321 4.959297 27 H 6.028532 5.287792 3.902146 3.633849 5.975791 28 H 5.116178 4.160900 2.828216 2.347787 4.687346 29 H 5.120537 4.164054 2.829983 2.347062 4.689984 11 12 13 14 15 11 C 0.000000 12 C 1.456704 0.000000 13 C 2.669308 1.213852 0.000000 14 C 4.135531 2.680706 1.466906 0.000000 15 C 4.943905 3.551942 2.487464 1.542286 0.000000 16 H 4.887618 3.615048 2.741085 2.190478 1.094510 17 H 5.987041 4.565583 3.429122 2.177189 1.095674 18 H 4.957924 3.668624 2.782100 2.184447 1.095729 19 C 4.879624 3.525958 2.475079 1.544129 2.552418 20 H 4.781254 3.575545 2.724282 2.191097 3.507796 21 H 4.884426 3.636371 2.766233 2.186031 2.818012 22 H 5.933397 4.544539 3.418949 2.176366 2.780623 23 H 4.573213 3.188814 2.079264 1.100099 2.153560 24 O 1.227821 2.328929 3.429517 4.831304 5.856777 25 H 2.659459 4.105719 5.318986 6.785524 7.468490 26 H 4.648214 5.916017 7.054090 8.458770 8.782307 27 H 7.509678 8.199308 8.972274 10.026684 9.671460 28 H 6.530702 7.024284 7.685709 8.651433 8.174653 29 H 6.535614 7.029951 7.692633 8.655818 8.274996 16 17 18 19 20 16 H 0.000000 17 H 1.775976 0.000000 18 H 1.774186 1.775341 0.000000 19 C 3.509118 2.787890 2.812626 0.000000 20 H 4.353482 3.787116 3.821829 1.093998 0.000000 21 H 3.824762 3.157532 2.635090 1.095364 1.773158 22 H 3.784236 2.566808 3.140648 1.095729 1.777570 23 H 2.506515 2.481781 3.072276 2.151090 2.497671 24 O 5.827640 6.841744 5.987660 5.451648 5.117840 25 H 7.290933 8.543958 7.349947 7.467468 7.295123 26 H 8.505167 9.876014 8.441964 9.190516 9.218392 27 H 9.314420 10.629717 9.009101 10.789716 11.222642 28 H 7.721914 9.109690 7.574766 9.551450 10.068940 29 H 8.051836 9.206749 7.516440 9.291751 9.769490 21 22 23 24 25 21 H 0.000000 22 H 1.776092 0.000000 23 H 3.070557 2.480956 0.000000 24 O 5.571057 6.496963 5.084346 0.000000 25 H 7.340926 8.542796 7.208067 2.485808 0.000000 26 H 8.871818 10.241444 9.031141 4.880690 2.508887 27 H 10.231458 11.658700 10.805283 8.297804 6.503930 28 H 9.082341 10.366672 9.381673 7.453658 6.042104 29 H 8.652201 10.131403 9.523340 7.458280 6.046902 26 27 28 29 26 H 0.000000 27 H 4.400853 0.000000 28 H 4.446238 1.785852 0.000000 29 H 4.449565 1.785705 1.790465 0.000000 Stoichiometry C13H14O2 Framework group C1[X(C13H14O2)] Deg. of freedom 81 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 -4.610251 -2.068892 0.128781 2 8 0 -4.399158 -0.663877 0.112021 3 6 0 -3.123728 -0.198129 0.055637 4 6 0 -2.990008 1.202865 0.037727 5 6 0 -1.733745 1.777528 -0.019817 6 6 0 -0.577020 0.975788 -0.061076 7 6 0 -0.721148 -0.415778 -0.042212 8 6 0 -1.981171 -1.009433 0.015691 9 1 0 -2.062701 -2.090089 0.028896 10 1 0 0.164505 -1.043415 -0.073267 11 6 0 0.750391 1.641259 -0.122984 12 6 0 1.932259 0.790945 -0.169244 13 6 0 2.958426 0.144074 -0.213682 14 6 0 4.201683 -0.633622 -0.249927 15 6 0 3.942078 -2.094335 -0.671317 16 1 0 3.443417 -2.143141 -1.644409 17 1 0 4.889648 -2.639972 -0.741267 18 1 0 3.307924 -2.601977 0.064054 19 6 0 4.929558 -0.555539 1.109645 20 1 0 5.135968 0.482092 1.388120 21 1 0 4.321022 -1.006945 1.900682 22 1 0 5.880369 -1.097408 1.055249 23 1 0 4.854658 -0.172573 -1.005755 24 8 0 0.869882 2.863182 -0.136087 25 1 0 -1.613841 2.855882 -0.034561 26 1 0 -3.890849 1.807603 0.069659 27 1 0 -5.691840 -2.206540 0.172589 28 1 0 -4.219458 -2.544325 -0.779912 29 1 0 -4.148557 -2.534013 1.009119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0928221 0.2505233 0.2098072 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 0.5484671660D+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 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 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 **** 12 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 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 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 **** 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 **** 27 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 **** 28 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 **** 29 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 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 476 primitive gaussians, 253 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 876.0232730849 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 253 RedAO= T EigKep= 1.48D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -654.196342255 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0095 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19041 -19.12710 -10.28069 -10.26077 -10.25017 Alpha occ. eigenvalues -- -10.22453 -10.20192 -10.19822 -10.19650 -10.19511 Alpha occ. eigenvalues -- -10.19271 -10.19113 -10.19008 -10.18895 -10.18385 Alpha occ. eigenvalues -- -1.07647 -1.02578 -0.85910 -0.82375 -0.77623 Alpha occ. eigenvalues -- -0.75394 -0.74590 -0.71115 -0.69610 -0.65022 Alpha occ. eigenvalues -- -0.62087 -0.61266 -0.57890 -0.54365 -0.51129 Alpha occ. eigenvalues -- -0.49276 -0.48458 -0.47837 -0.45699 -0.45288 Alpha occ. eigenvalues -- -0.43711 -0.42816 -0.42350 -0.41466 -0.40484 Alpha occ. eigenvalues -- -0.39684 -0.39104 -0.37945 -0.37705 -0.36398 Alpha occ. eigenvalues -- -0.36088 -0.35925 -0.33319 -0.32189 -0.27179 Alpha occ. eigenvalues -- -0.26932 -0.25784 -0.24635 -0.22810 Alpha virt. eigenvalues -- -0.05869 -0.00662 0.02358 0.04494 0.08353 Alpha virt. eigenvalues -- 0.09170 0.10338 0.11511 0.12857 0.13370 Alpha virt. eigenvalues -- 0.14395 0.14486 0.14905 0.15694 0.15914 Alpha virt. eigenvalues -- 0.16385 0.18060 0.18309 0.18413 0.19393 Alpha virt. eigenvalues -- 0.20680 0.21060 0.23206 0.24575 0.25910 Alpha virt. eigenvalues -- 0.26481 0.28170 0.30193 0.32863 0.36416 Alpha virt. eigenvalues -- 0.37677 0.40861 0.46098 0.47633 0.48806 Alpha virt. eigenvalues -- 0.49374 0.49997 0.51850 0.52098 0.52875 Alpha virt. eigenvalues -- 0.53798 0.54615 0.55802 0.55973 0.57659 Alpha virt. eigenvalues -- 0.58249 0.59109 0.59650 0.60648 0.61295 Alpha virt. eigenvalues -- 0.61801 0.63174 0.63390 0.66181 0.67055 Alpha virt. eigenvalues -- 0.67955 0.69264 0.71094 0.73442 0.74414 Alpha virt. eigenvalues -- 0.75512 0.76921 0.78485 0.79262 0.82306 Alpha virt. eigenvalues -- 0.82673 0.83803 0.83984 0.84971 0.85346 Alpha virt. eigenvalues -- 0.85923 0.86512 0.87702 0.87839 0.88630 Alpha virt. eigenvalues -- 0.90180 0.90968 0.92354 0.93172 0.93671 Alpha virt. eigenvalues -- 0.95156 0.95605 0.97065 0.98635 0.99073 Alpha virt. eigenvalues -- 0.99985 1.02909 1.03058 1.06135 1.06580 Alpha virt. eigenvalues -- 1.07562 1.12151 1.14190 1.16067 1.18539 Alpha virt. eigenvalues -- 1.22198 1.24225 1.26442 1.28302 1.31992 Alpha virt. eigenvalues -- 1.32778 1.35385 1.35626 1.36714 1.38236 Alpha virt. eigenvalues -- 1.39551 1.43762 1.44289 1.44813 1.45380 Alpha virt. eigenvalues -- 1.49621 1.50398 1.51601 1.54521 1.56151 Alpha virt. eigenvalues -- 1.61130 1.62984 1.67426 1.68066 1.73510 Alpha virt. eigenvalues -- 1.75534 1.76319 1.77352 1.78845 1.81071 Alpha virt. eigenvalues -- 1.82010 1.83326 1.86784 1.88559 1.89786 Alpha virt. eigenvalues -- 1.92456 1.92621 1.93832 1.96577 1.97360 Alpha virt. eigenvalues -- 1.98552 1.99234 1.99624 2.02306 2.03786 Alpha virt. eigenvalues -- 2.05515 2.07148 2.07934 2.08650 2.10978 Alpha virt. eigenvalues -- 2.11418 2.14295 2.15041 2.18431 2.23026 Alpha virt. eigenvalues -- 2.24119 2.24148 2.24590 2.28126 2.29441 Alpha virt. eigenvalues -- 2.30746 2.31815 2.33766 2.35426 2.37469 Alpha virt. eigenvalues -- 2.42976 2.47271 2.50162 2.52702 2.54264 Alpha virt. eigenvalues -- 2.55334 2.60122 2.61858 2.64769 2.66593 Alpha virt. eigenvalues -- 2.67921 2.73811 2.76442 2.79170 2.84402 Alpha virt. eigenvalues -- 2.86824 2.92808 2.97032 2.98143 3.06929 Alpha virt. eigenvalues -- 3.11280 3.22687 3.42200 3.54724 3.98006 Alpha virt. eigenvalues -- 4.03913 4.10577 4.11914 4.15283 4.20933 Alpha virt. eigenvalues -- 4.27043 4.29671 4.31642 4.34749 4.44583 Alpha virt. eigenvalues -- 4.49291 4.67769 4.74720 4.95702 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19041 -19.12710 -10.28069 -10.26077 -10.25017 1 1 C 1S 0.00001 0.00000 -0.00003 -0.00018 0.99293 2 2S 0.00021 0.00002 -0.00004 -0.00014 0.04933 3 2PX 0.00001 0.00001 -0.00001 0.00000 0.00033 4 2PY 0.00042 0.00001 -0.00004 0.00002 0.00091 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 6 3S -0.00171 -0.00003 0.00003 -0.00007 -0.01395 7 3PX 0.00003 -0.00005 0.00006 0.00071 -0.00084 8 3PY -0.00083 -0.00001 0.00003 -0.00014 0.00001 9 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00003 10 4XX 0.00002 0.00000 -0.00001 0.00002 -0.00906 11 4YY 0.00042 0.00001 -0.00002 0.00004 -0.00884 12 4ZZ 0.00002 0.00001 -0.00002 0.00005 -0.00911 13 4XY 0.00003 0.00000 0.00000 0.00016 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 2 O 1S 0.99263 0.00000 -0.00001 0.00014 -0.00007 17 2S 0.02545 0.00000 -0.00005 0.00115 0.00006 18 2PX 0.00072 0.00000 -0.00001 0.00002 0.00006 19 2PY -0.00063 -0.00001 0.00003 0.00004 -0.00001 20 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 21 3S 0.01526 0.00002 0.00026 -0.00652 0.00074 22 3PX 0.00103 -0.00002 0.00016 -0.00306 -0.00064 23 3PY 0.00046 0.00012 -0.00021 -0.00129 0.00059 24 3PZ -0.00005 0.00000 -0.00001 0.00014 0.00002 25 4XX -0.00839 -0.00001 0.00000 -0.00032 -0.00012 26 4YY -0.00856 0.00001 -0.00004 0.00055 -0.00070 27 4ZZ -0.00840 0.00001 -0.00004 0.00087 0.00014 28 4XY 0.00002 0.00001 -0.00002 -0.00044 -0.00008 29 4XZ 0.00000 0.00000 0.00000 0.00006 0.00001 30 4YZ 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0.76242 94 2PY 0.76441 95 2PZ 0.54321 96 3S 0.53442 97 3PX 0.20732 98 3PY 0.24908 99 3PZ 0.40844 100 4XX 0.00849 101 4YY 0.00389 102 4ZZ -0.02479 103 4XY 0.01393 104 4XZ 0.00392 105 4YZ 0.00543 106 8 C 1S 1.99184 107 2S 0.70169 108 2PX 0.75047 109 2PY 0.74697 110 2PZ 0.60598 111 3S 0.50830 112 3PX 0.20532 113 3PY 0.20697 114 3PZ 0.47488 115 4XX 0.00161 116 4YY 0.01400 117 4ZZ -0.02445 118 4XY 0.01083 119 4XZ 0.00540 120 4YZ 0.00207 121 9 H 1S 0.53261 122 2S 0.33200 123 10 H 1S 0.53040 124 2S 0.32381 125 11 C 1S 1.99243 126 2S 0.71834 127 2PX 0.73780 128 2PY 0.73583 129 2PZ 0.50245 130 3S 0.48745 131 3PX 0.18553 132 3PY 0.03416 133 3PZ 0.30772 134 4XX -0.00157 135 4YY 0.01182 136 4ZZ -0.02892 137 4XY 0.04236 138 4XZ 0.00568 139 4YZ 0.01676 140 12 C 1S 1.99189 141 2S 0.70925 142 2PX 0.75113 143 2PY 0.66761 144 2PZ 0.62241 145 3S 0.61623 146 3PX -0.05902 147 3PY 0.20026 148 3PZ 0.40646 149 4XX 0.00716 150 4YY -0.01007 151 4ZZ -0.02364 152 4XY 0.00778 153 4XZ 0.00462 154 4YZ 0.00240 155 13 C 1S 1.99197 156 2S 0.71870 157 2PX 0.75417 158 2PY 0.67903 159 2PZ 0.56374 160 3S 0.66066 161 3PX 0.02582 162 3PY 0.29679 163 3PZ 0.33541 164 4XX 0.00692 165 4YY -0.01135 166 4ZZ -0.02514 167 4XY 0.00763 168 4XZ 0.00848 169 4YZ 0.00281 170 14 C 1S 1.99246 171 2S 0.68074 172 2PX 0.68692 173 2PY 0.69824 174 2PZ 0.71476 175 3S 0.58213 176 3PX 0.30040 177 3PY 0.26662 178 3PZ 0.27217 179 4XX -0.00208 180 4YY -0.00307 181 4ZZ -0.00079 182 4XY 0.01197 183 4XZ 0.01067 184 4YZ 0.00876 185 15 C 1S 1.99189 186 2S 0.67891 187 2PX 0.72031 188 2PY 0.67868 189 2PZ 0.72051 190 3S 0.63816 191 3PX 0.35005 192 3PY 0.27822 193 3PZ 0.35350 194 4XX 0.00357 195 4YY -0.00310 196 4ZZ 0.00519 197 4XY 0.00882 198 4XZ 0.00763 199 4YZ 0.00545 200 16 H 1S 0.52596 201 2S 0.31556 202 17 H 1S 0.52653 203 2S 0.32327 204 18 H 1S 0.52579 205 2S 0.32135 206 19 C 1S 1.99189 207 2S 0.67880 208 2PX 0.70914 209 2PY 0.72613 210 2PZ 0.68408 211 3S 0.64007 212 3PX 0.33314 213 3PY 0.36143 214 3PZ 0.28617 215 4XX 0.00276 216 4YY 0.00617 217 4ZZ -0.00139 218 4XY 0.00692 219 4XZ 0.00775 220 4YZ 0.00542 221 20 H 1S 0.52520 222 2S 0.30873 223 21 H 1S 0.52557 224 2S 0.31816 225 22 H 1S 0.52657 226 2S 0.32358 227 23 H 1S 0.52747 228 2S 0.30227 229 24 O 1S 1.99236 230 2S 0.90732 231 2PX 1.13599 232 2PY 0.91497 233 2PZ 0.80827 234 3S 1.06520 235 3PX 0.67324 236 3PY 0.44551 237 3PZ 0.53607 238 4XX -0.01565 239 4YY -0.00058 240 4ZZ -0.00990 241 4XY 0.00669 242 4XZ 0.00019 243 4YZ 0.01014 244 25 H 1S 0.52693 245 2S 0.30758 246 26 H 1S 0.52905 247 2S 0.32537 248 27 H 1S 0.53090 249 2S 0.29389 250 28 H 1S 0.53122 251 2S 0.31174 252 29 H 1S 0.53125 253 2S 0.31181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898955 0.244497 -0.042921 0.004323 -0.000118 -0.000011 2 O 0.244497 8.186637 0.287243 -0.054346 0.002930 0.000112 3 C -0.042921 0.287243 4.509729 0.521980 -0.013367 -0.033506 4 C 0.004323 -0.054346 0.521980 5.029779 0.486384 -0.026892 5 C -0.000118 0.002930 -0.013367 0.486384 5.020552 0.476127 6 C -0.000011 0.000112 -0.033506 -0.026892 0.476127 4.989738 7 C 0.000344 0.004035 -0.002659 -0.036528 -0.078608 0.501442 8 C -0.006575 -0.061342 0.467030 -0.063887 -0.039452 -0.020513 9 H 0.006246 -0.007766 -0.045621 0.004376 0.000671 0.003122 10 H -0.000006 -0.000046 0.003057 0.000268 0.006335 -0.033155 11 C 0.000000 0.000000 0.000096 0.006616 -0.035608 0.285657 12 C 0.000000 0.000000 -0.000054 -0.000149 0.014403 -0.103990 13 C 0.000000 0.000000 -0.000002 -0.000003 0.000346 -0.000131 14 C 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000017 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000011 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 -0.000017 0.001094 -0.001168 -0.089057 25 H 0.000003 -0.000051 0.003952 -0.042319 0.354868 -0.041971 26 H -0.000219 0.000000 -0.037533 0.348776 -0.040126 0.003625 27 H 0.386700 -0.033079 0.003150 -0.000109 0.000003 0.000000 28 H 0.363770 -0.034563 -0.004531 0.000012 0.000002 -0.000001 29 H 0.363786 -0.034547 -0.004531 0.000005 0.000003 -0.000001 7 8 9 10 11 12 1 C 0.000344 -0.006575 0.006246 -0.000006 0.000000 0.000000 2 O 0.004035 -0.061342 -0.007766 -0.000046 0.000000 0.000000 3 C -0.002659 0.467030 -0.045621 0.003057 0.000096 -0.000054 4 C -0.036528 -0.063887 0.004376 0.000268 0.006616 -0.000149 5 C -0.078608 -0.039452 0.000671 0.006335 -0.035608 0.014403 6 C 0.501442 -0.020513 0.003122 -0.033155 0.285657 -0.103990 7 C 5.066795 0.461012 -0.034976 0.339304 -0.027730 -0.015684 8 C 0.461012 5.129791 0.353318 -0.040268 0.005673 0.000273 9 H -0.034976 0.353318 0.587258 -0.005114 -0.000134 0.000012 10 H 0.339304 -0.040268 -0.005114 0.572357 -0.015172 0.018046 11 C -0.027730 0.005673 -0.000134 -0.015172 4.880332 0.210319 12 C -0.015684 0.000273 0.000012 0.018046 0.210319 5.345431 13 C -0.002448 0.000112 0.000001 0.008005 -0.148474 0.650748 14 C 0.000051 0.000000 0.000000 -0.000112 0.001116 -0.104821 15 C -0.000040 -0.000001 0.000000 0.000175 -0.000090 -0.002045 16 H -0.000017 0.000000 0.000000 0.000087 -0.000010 0.000206 17 H 0.000000 0.000000 0.000000 0.000002 0.000002 0.000230 18 H -0.000090 0.000002 -0.000001 0.000489 -0.000027 -0.001666 19 C 0.000000 0.000000 0.000000 -0.000005 -0.000008 -0.000184 20 H 0.000000 0.000000 0.000000 -0.000001 -0.000035 -0.000089 21 H -0.000002 0.000000 0.000000 0.000010 -0.000033 -0.001658 22 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000165 23 H -0.000002 0.000000 0.000000 0.000015 -0.000020 -0.002808 24 O 0.004864 -0.000054 0.000000 0.000097 0.595511 -0.113302 25 H 0.006534 0.000117 0.000016 -0.000168 -0.010050 0.001088 26 H 0.000159 0.007285 -0.000152 0.000016 -0.000093 0.000003 27 H 0.000003 0.000223 -0.000095 0.000000 0.000000 0.000000 28 H -0.000147 0.004600 0.001723 0.000002 0.000000 0.000000 29 H -0.000144 0.004537 0.001732 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000346 0.000002 0.000000 0.000000 0.000000 0.000000 6 C -0.000131 -0.000017 0.000011 0.000000 0.000000 -0.000002 7 C -0.002448 0.000051 -0.000040 -0.000017 0.000000 -0.000090 8 C 0.000112 0.000000 -0.000001 0.000000 0.000000 0.000002 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000001 10 H 0.008005 -0.000112 0.000175 0.000087 0.000002 0.000489 11 C -0.148474 0.001116 -0.000090 -0.000010 0.000002 -0.000027 12 C 0.650748 -0.104821 -0.002045 0.000206 0.000230 -0.001666 13 C 5.269189 0.387821 -0.042325 -0.001985 0.005911 -0.006116 14 C 0.387821 5.005710 0.362708 -0.027763 -0.031148 -0.027652 15 C -0.042325 0.362708 5.110679 0.371947 0.364410 0.372383 16 H -0.001985 -0.027763 0.371947 0.554914 -0.028080 -0.029348 17 H 0.005911 -0.031148 0.364410 -0.028080 0.570317 -0.028806 18 H -0.006116 -0.027652 0.372383 -0.029348 -0.028806 0.563052 19 C -0.040104 0.357923 -0.051235 0.004762 -0.003452 -0.005124 20 H -0.001824 -0.027321 0.004749 -0.000167 -0.000054 -0.000034 21 H -0.006618 -0.027454 -0.005256 -0.000033 -0.000133 0.004924 22 H 0.005715 -0.031111 -0.003434 -0.000049 0.003580 -0.000166 23 H -0.046167 0.382083 -0.044851 -0.002945 -0.002976 0.005319 24 O -0.016055 -0.000114 0.000000 0.000000 0.000000 0.000000 25 H 0.000033 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000017 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.001094 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001168 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.089057 7 C 0.000000 0.000000 -0.000002 0.000000 -0.000002 0.004864 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000054 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000005 -0.000001 0.000010 0.000000 0.000015 0.000097 11 C -0.000008 -0.000035 -0.000033 0.000001 -0.000020 0.595511 12 C -0.000184 -0.000089 -0.001658 0.000165 -0.002808 -0.113302 13 C -0.040104 -0.001824 -0.006618 0.005715 -0.046167 -0.016055 14 C 0.357923 -0.027321 -0.027454 -0.031111 0.382083 -0.000114 15 C -0.051235 0.004749 -0.005256 -0.003434 -0.044851 0.000000 16 H 0.004762 -0.000167 -0.000033 -0.000049 -0.002945 0.000000 17 H -0.003452 -0.000054 -0.000133 0.003580 -0.002976 0.000000 18 H -0.005124 -0.000034 0.004924 -0.000166 0.005319 0.000000 19 C 5.107516 0.373422 0.373656 0.364078 -0.042776 0.000002 20 H 0.373422 0.544699 -0.028555 -0.027686 -0.003164 -0.000001 21 H 0.373656 -0.028555 0.558704 -0.029121 0.005292 0.000000 22 H 0.364078 -0.027686 -0.029121 0.571463 -0.003279 0.000000 23 H -0.042776 -0.003164 0.005292 -0.003279 0.586015 0.000006 24 O 0.000002 -0.000001 0.000000 0.000000 0.000006 8.072156 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.015851 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000003 -0.000219 0.386700 0.363770 0.363786 2 O -0.000051 0.000000 -0.033079 -0.034563 -0.034547 3 C 0.003952 -0.037533 0.003150 -0.004531 -0.004531 4 C -0.042319 0.348776 -0.000109 0.000012 0.000005 5 C 0.354868 -0.040126 0.000003 0.000002 0.000003 6 C -0.041971 0.003625 0.000000 -0.000001 -0.000001 7 C 0.006534 0.000159 0.000003 -0.000147 -0.000144 8 C 0.000117 0.007285 0.000223 0.004600 0.004537 9 H 0.000016 -0.000152 -0.000095 0.001723 0.001732 10 H -0.000168 0.000016 0.000000 0.000002 0.000002 11 C -0.010050 -0.000093 0.000000 0.000000 0.000000 12 C 0.001088 0.000003 0.000000 0.000000 0.000000 13 C 0.000033 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.015851 0.000003 0.000000 0.000000 0.000000 25 H 0.551861 -0.005258 0.000000 0.000000 0.000000 26 H -0.005258 0.577904 -0.000028 0.000028 0.000028 27 H 0.000000 -0.000028 0.530357 -0.031115 -0.031212 28 H 0.000000 0.000028 -0.031115 0.590944 -0.047756 29 H 0.000000 0.000028 -0.031212 -0.047756 0.591161 Mulliken charges: 1 1 C -0.218773 2 O -0.499715 3 C 0.388505 4 C -0.179380 5 C -0.154179 6 C 0.089413 7 C -0.185468 8 C -0.201881 9 H 0.135385 10 H 0.145782 11 C 0.252160 12 C 0.105527 13 C -0.015629 14 C -0.219900 15 C -0.437786 16 H 0.158480 17 H 0.150195 18 H 0.152863 19 C -0.438473 20 H 0.166062 21 H 0.156279 22 H 0.149843 23 H 0.170259 24 O -0.469818 25 H 0.165493 26 H 0.145582 27 H 0.175202 28 H 0.157034 29 H 0.156937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270401 2 O -0.499715 3 C 0.388505 4 C -0.033798 5 C 0.011314 6 C 0.089413 7 C -0.039685 8 C -0.066496 11 C 0.252160 12 C 0.105527 13 C -0.015629 14 C -0.049641 15 C 0.023753 19 C 0.033711 24 O -0.469818 Electronic spatial extent (au): = 5096.6327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3756 Y= -5.1475 Z= 0.1245 Tot= 5.1627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6948 YY= -89.6218 ZZ= -89.0000 XY= -0.3784 XZ= -0.4876 YZ= 0.4510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.0774 YY= -6.8496 ZZ= -6.2278 XY= -0.3784 XZ= -0.4876 YZ= 0.4510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6843 YYY= -37.7238 ZZZ= -0.1398 XYY= -43.9965 XXY= -45.6093 XXZ= -0.7669 XZZ= 0.5980 YZZ= -0.2284 YYZ= 2.6342 XYZ= 2.6901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4882.1167 YYYY= -1271.9875 ZZZZ= -201.2883 XXXY= 126.9299 XXXZ= -23.2163 YYYX= 13.2316 YYYZ= 2.0414 ZZZX= -4.6924 ZZZY= -1.4089 XXYY= -970.5196 XXZZ= -934.6323 YYZZ= -233.3639 XXYZ= 0.7599 YYXZ= -1.4276 ZZXY= 12.5735 N-N= 8.760232730849D+02 E-N=-3.272263585608D+03 KE= 6.480195917692D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.190411 29.023871 2 O -19.127100 29.025111 3 O -10.280689 15.888102 4 O -10.260772 15.885083 5 O -10.250174 15.884208 6 O -10.224531 15.889237 7 O -10.201917 15.879786 8 O -10.198220 15.874921 9 O -10.196501 15.880292 10 O -10.195114 15.878441 11 O -10.192709 15.881204 12 O -10.191126 15.880490 13 O -10.190076 15.882306 14 O -10.188948 15.882308 15 O -10.183853 15.878712 16 O -1.076470 2.525729 17 O -1.025784 2.626113 18 O -0.859099 1.553923 19 O -0.823747 1.425816 20 O -0.776230 1.697561 21 O -0.753937 1.630302 22 O -0.745900 1.752792 23 O -0.711148 1.669805 24 O -0.696099 1.341753 25 O -0.650218 1.679738 26 O -0.620866 1.527182 27 O -0.612661 1.510822 28 O -0.578900 1.623089 29 O -0.543651 1.323156 30 O -0.511289 1.543348 31 O -0.492762 1.209053 32 O -0.484575 1.489002 33 O -0.478372 1.251776 34 O -0.456990 1.055199 35 O -0.452880 1.244305 36 O -0.437114 1.765195 37 O -0.428163 1.360983 38 O -0.423496 1.087061 39 O -0.414662 1.786087 40 O -0.404840 1.231091 41 O -0.396836 1.018002 42 O -0.391037 1.692919 43 O -0.379447 1.266372 44 O -0.377054 1.327025 45 O -0.363979 1.722179 46 O -0.360878 1.117357 47 O -0.359247 1.217148 48 O -0.333185 1.823388 49 O -0.321891 1.606146 50 O -0.271792 1.412670 51 O -0.269325 1.362594 52 O -0.257841 1.164208 53 O -0.246352 2.247575 54 O -0.228102 1.607260 55 V -0.058686 1.737528 56 V -0.006620 1.349552 57 V 0.023581 1.573722 58 V 0.044938 1.445525 59 V 0.083532 1.074709 60 V 0.091697 1.079238 61 V 0.103382 1.372807 62 V 0.115114 1.571165 63 V 0.128572 1.227049 64 V 0.133696 1.261458 65 V 0.143946 1.054626 66 V 0.144856 1.066589 67 V 0.149048 1.071996 68 V 0.156935 1.138594 69 V 0.159136 1.081286 70 V 0.163846 1.252322 71 V 0.180604 1.165151 72 V 0.183092 1.020084 73 V 0.184133 1.591729 74 V 0.193933 1.337753 75 V 0.206798 1.309563 76 V 0.210605 2.070219 77 V 0.232059 1.617103 78 V 0.245749 2.170737 79 V 0.259096 1.579339 80 V 0.264806 1.990998 81 V 0.281698 2.067490 82 V 0.301930 1.806687 83 V 0.328634 1.659577 84 V 0.364163 2.203465 85 V 0.376769 1.921153 86 V 0.408612 2.391944 87 V 0.460981 1.559167 88 V 0.476332 2.046712 89 V 0.488060 1.955677 90 V 0.493742 1.796028 91 V 0.499972 1.925277 92 V 0.518500 1.962568 93 V 0.520981 1.904774 94 V 0.528747 1.879033 95 V 0.537979 2.164843 96 V 0.546149 1.878910 97 V 0.558022 2.314011 98 V 0.559728 2.128985 99 V 0.576593 2.122260 100 V 0.582490 2.159383 101 V 0.591095 2.056006 102 V 0.596495 2.464685 103 V 0.606479 2.391864 104 V 0.612951 2.645955 105 V 0.618009 1.898481 106 V 0.631740 2.289541 107 V 0.633903 2.264318 108 V 0.661807 2.230494 109 V 0.670547 2.272152 110 V 0.679555 2.400954 111 V 0.692637 2.723102 112 V 0.710940 2.225754 113 V 0.734421 2.351989 114 V 0.744139 2.173871 115 V 0.755124 2.247256 116 V 0.769206 2.261756 117 V 0.784847 2.328604 118 V 0.792616 2.279584 119 V 0.823057 2.708331 120 V 0.826726 2.582635 121 V 0.838031 2.703543 122 V 0.839841 2.578979 123 V 0.849707 2.536019 124 V 0.853457 2.482923 125 V 0.859232 2.571061 126 V 0.865122 2.472669 127 V 0.877017 2.491097 128 V 0.878391 2.505988 129 V 0.886299 2.402050 130 V 0.901796 2.612701 131 V 0.909683 2.596502 132 V 0.923544 2.562779 133 V 0.931723 2.601591 134 V 0.936709 2.727350 135 V 0.951562 2.490560 136 V 0.956047 2.469784 137 V 0.970652 2.558465 138 V 0.986346 2.485711 139 V 0.990729 2.559647 140 V 0.999851 2.442622 141 V 1.029092 2.628366 142 V 1.030575 3.306897 143 V 1.061349 2.934678 144 V 1.065799 2.814077 145 V 1.075624 2.795910 146 V 1.121514 2.652109 147 V 1.141903 2.717298 148 V 1.160668 2.630242 149 V 1.185386 2.813034 150 V 1.221975 2.592135 151 V 1.242246 2.402362 152 V 1.264415 2.578727 153 V 1.283019 2.416233 154 V 1.319919 2.520036 155 V 1.327783 2.715459 156 V 1.353847 2.508329 157 V 1.356255 2.445657 158 V 1.367144 2.528938 159 V 1.382360 2.538248 160 V 1.395506 2.749446 161 V 1.437616 2.734106 162 V 1.442891 2.617251 163 V 1.448127 2.625352 164 V 1.453796 2.692563 165 V 1.496207 2.676174 166 V 1.503977 2.685607 167 V 1.516009 2.680992 168 V 1.545206 2.695644 169 V 1.561514 2.686903 170 V 1.611299 2.771689 171 V 1.629843 2.785981 172 V 1.674255 2.979875 173 V 1.680662 2.966212 174 V 1.735098 3.090301 175 V 1.755344 3.021921 176 V 1.763191 2.943464 177 V 1.773523 3.029696 178 V 1.788455 3.021660 179 V 1.810708 3.171502 180 V 1.820103 3.132426 181 V 1.833260 3.336042 182 V 1.867842 3.107369 183 V 1.885591 3.199158 184 V 1.897865 3.166503 185 V 1.924565 3.128169 186 V 1.926210 3.239828 187 V 1.938322 3.248119 188 V 1.965773 3.235155 189 V 1.973601 3.475732 190 V 1.985522 3.235451 191 V 1.992342 3.449870 192 V 1.996241 3.319174 193 V 2.023061 3.289712 194 V 2.037861 3.303415 195 V 2.055154 3.813127 196 V 2.071477 3.540663 197 V 2.079336 3.588553 198 V 2.086499 3.388998 199 V 2.109779 3.387416 200 V 2.114177 3.572159 201 V 2.142952 3.366676 202 V 2.150411 3.599748 203 V 2.184314 3.611708 204 V 2.230262 3.734772 205 V 2.241187 3.569996 206 V 2.241481 3.592305 207 V 2.245899 3.662115 208 V 2.281262 3.684188 209 V 2.294408 3.756539 210 V 2.307462 3.574925 211 V 2.318149 3.656756 212 V 2.337659 3.829132 213 V 2.354260 3.684680 214 V 2.374686 3.811754 215 V 2.429762 3.806865 216 V 2.472709 4.169554 217 V 2.501622 4.112168 218 V 2.527017 3.811316 219 V 2.542644 4.103910 220 V 2.553344 4.198535 221 V 2.601221 3.925745 222 V 2.618581 4.325295 223 V 2.647687 4.283274 224 V 2.665930 4.209373 225 V 2.679215 4.084728 226 V 2.738109 4.586447 227 V 2.764416 4.588773 228 V 2.791697 4.607177 229 V 2.844020 4.576350 230 V 2.868242 4.680163 231 V 2.928080 4.346563 232 V 2.970316 4.890723 233 V 2.981429 4.852371 234 V 3.069289 4.943071 235 V 3.112804 4.853512 236 V 3.226873 5.148300 237 V 3.421999 5.438683 238 V 3.547243 6.514626 239 V 3.980056 10.015849 240 V 4.039127 10.401151 241 V 4.105774 10.238819 242 V 4.119145 10.231274 243 V 4.152827 10.260517 244 V 4.209331 10.199312 245 V 4.270429 10.271722 246 V 4.296706 10.307044 247 V 4.316425 10.242760 248 V 4.347490 10.538184 249 V 4.445833 10.579434 250 V 4.492907 11.040648 251 V 4.677694 10.923201 252 V 4.747203 10.543599 253 V 4.957019 10.736641 Total kinetic energy from orbitals= 6.480195917692D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112097/Gau-3438.EIn" output file "/scratch/webmo-13362/112097/Gau-3438.EOu" message file "/scratch/webmo-13362/112097/Gau-3438.EMs" fchk file "/scratch/webmo-13362/112097/Gau-3438.EFC" mat. el file "/scratch/webmo-13362/112097/Gau-3438.EUF" Writing Wrt12E file "/scratch/webmo-13362/112097/Gau-3438.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 32131 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C13H14O2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.25015 2 C 1 s Val( 2s) 1.10475 -0.22975 3 C 1 s Ryd( 3s) 0.00120 1.14804 4 C 1 s Ryd( 4s) 0.00003 4.19993 5 C 1 px Val( 2p) 1.22876 -0.11562 6 C 1 px Ryd( 3p) 0.00248 0.76162 7 C 1 py Val( 2p) 0.74585 -0.05859 8 C 1 py Ryd( 3p) 0.00270 0.52942 9 C 1 pz Val( 2p) 1.22503 -0.10989 10 C 1 pz Ryd( 3p) 0.00027 0.58390 11 C 1 dxy Ryd( 3d) 0.00096 1.94543 12 C 1 dxz Ryd( 3d) 0.00076 1.90139 13 C 1 dyz Ryd( 3d) 0.00186 2.01979 14 C 1 dx2y2 Ryd( 3d) 0.00203 2.23364 15 C 1 dz2 Ryd( 3d) 0.00127 2.08210 16 O 2 s Cor( 1s) 2.00000 -19.19038 17 O 2 s Val( 2s) 1.59008 -0.70802 18 O 2 s Ryd( 3s) 0.00076 2.31410 19 O 2 s Ryd( 4s) 0.00004 3.56716 20 O 2 px Val( 2p) 1.58869 -0.31260 21 O 2 px Ryd( 3p) 0.00201 1.22461 22 O 2 py Val( 2p) 1.49672 -0.29853 23 O 2 py Ryd( 3p) 0.00113 1.44529 24 O 2 pz Val( 2p) 1.82443 -0.31392 25 O 2 pz Ryd( 3p) 0.00211 1.05737 26 O 2 dxy Ryd( 3d) 0.00163 2.24721 27 O 2 dxz Ryd( 3d) 0.00163 1.91208 28 O 2 dyz Ryd( 3d) 0.00069 1.90547 29 O 2 dx2y2 Ryd( 3d) 0.00259 2.51294 30 O 2 dz2 Ryd( 3d) 0.00147 2.15783 31 C 3 s Cor( 1s) 2.00000 -10.26074 32 C 3 s Val( 2s) 0.83878 -0.07986 33 C 3 s Ryd( 3s) 0.00113 1.20406 34 C 3 s Ryd( 4s) 0.00014 3.99072 35 C 3 px Val( 2p) 0.80202 0.01466 36 C 3 px Ryd( 3p) 0.00804 0.96087 37 C 3 py Val( 2p) 1.04373 -0.02387 38 C 3 py Ryd( 3p) 0.00382 0.95382 39 C 3 pz Val( 2p) 0.95217 -0.11781 40 C 3 pz Ryd( 3p) 0.00062 0.64591 41 C 3 dxy Ryd( 3d) 0.00141 2.45209 42 C 3 dxz Ryd( 3d) 0.00173 1.99127 43 C 3 dyz Ryd( 3d) 0.00081 1.91827 44 C 3 dx2y2 Ryd( 3d) 0.00165 2.50843 45 C 3 dz2 Ryd( 3d) 0.00054 2.33919 46 C 4 s Cor( 1s) 2.00000 -10.19113 47 C 4 s Val( 2s) 0.96468 -0.09255 48 C 4 s Ryd( 3s) 0.00067 1.26032 49 C 4 s Ryd( 4s) 0.00007 4.07094 50 C 4 px Val( 2p) 1.17035 -0.03328 51 C 4 px Ryd( 3p) 0.00542 1.01385 52 C 4 py Val( 2p) 1.09030 -0.02122 53 C 4 py Ryd( 3p) 0.00392 0.84870 54 C 4 pz Val( 2p) 1.03710 -0.10637 55 C 4 pz Ryd( 3p) 0.00082 0.62540 56 C 4 dxy Ryd( 3d) 0.00080 2.37964 57 C 4 dxz Ryd( 3d) 0.00048 1.85395 58 C 4 dyz Ryd( 3d) 0.00040 1.89380 59 C 4 dx2y2 Ryd( 3d) 0.00095 2.38103 60 C 4 dz2 Ryd( 3d) 0.00075 2.28273 61 C 5 s Cor( 1s) 2.00000 -10.19505 62 C 5 s Val( 2s) 0.95808 -0.08050 63 C 5 s Ryd( 3s) 0.00050 1.26282 64 C 5 s Ryd( 4s) 0.00007 4.07387 65 C 5 px Val( 2p) 1.05243 0.00925 66 C 5 px Ryd( 3p) 0.00405 0.77795 67 C 5 py Val( 2p) 1.21360 -0.04645 68 C 5 py Ryd( 3p) 0.00568 1.14255 69 C 5 pz Val( 2p) 0.93560 -0.09884 70 C 5 pz Ryd( 3p) 0.00045 0.62868 71 C 5 dxy Ryd( 3d) 0.00083 2.39831 72 C 5 dxz Ryd( 3d) 0.00061 1.94782 73 C 5 dyz Ryd( 3d) 0.00036 1.80629 74 C 5 dx2y2 Ryd( 3d) 0.00099 2.39731 75 C 5 dz2 Ryd( 3d) 0.00073 2.27892 76 C 6 s Cor( 1s) 2.00000 -10.19272 77 C 6 s Val( 2s) 0.90430 -0.06195 78 C 6 s Ryd( 3s) 0.00080 1.12823 79 C 6 s Ryd( 4s) 0.00007 4.22593 80 C 6 px Val( 2p) 1.08736 -0.02392 81 C 6 px Ryd( 3p) 0.00461 1.18924 82 C 6 py Val( 2p) 1.09578 -0.01216 83 C 6 py Ryd( 3p) 0.00514 1.15110 84 C 6 pz Val( 2p) 1.06817 -0.10095 85 C 6 pz Ryd( 3p) 0.00072 0.70861 86 C 6 dxy Ryd( 3d) 0.00074 2.48990 87 C 6 dxz Ryd( 3d) 0.00034 1.91075 88 C 6 dyz Ryd( 3d) 0.00052 1.94312 89 C 6 dx2y2 Ryd( 3d) 0.00081 2.48933 90 C 6 dz2 Ryd( 3d) 0.00049 2.33098 91 C 7 s Cor( 1s) 2.00000 -10.20188 92 C 7 s Val( 2s) 0.95287 -0.08514 93 C 7 s Ryd( 3s) 0.00057 1.29341 94 C 7 s Ryd( 4s) 0.00007 4.03854 95 C 7 px Val( 2p) 1.15426 -0.03663 96 C 7 px Ryd( 3p) 0.00355 1.08170 97 C 7 py Val( 2p) 1.10741 -0.01378 98 C 7 py Ryd( 3p) 0.00401 0.87337 99 C 7 pz Val( 2p) 0.95039 -0.10607 100 C 7 pz Ryd( 3p) 0.00046 0.62874 101 C 7 dxy Ryd( 3d) 0.00100 2.39230 102 C 7 dxz Ryd( 3d) 0.00046 1.84476 103 C 7 dyz Ryd( 3d) 0.00051 1.90145 104 C 7 dx2y2 Ryd( 3d) 0.00082 2.39537 105 C 7 dz2 Ryd( 3d) 0.00074 2.27947 106 C 8 s Cor( 1s) 2.00000 -10.19650 107 C 8 s Val( 2s) 0.96013 -0.09785 108 C 8 s Ryd( 3s) 0.00053 1.22408 109 C 8 s Ryd( 4s) 0.00008 4.09641 110 C 8 px Val( 2p) 1.07179 -0.01530 111 C 8 px Ryd( 3p) 0.00334 0.80167 112 C 8 py Val( 2p) 1.20350 -0.05806 113 C 8 py Ryd( 3p) 0.00416 1.12121 114 C 8 pz Val( 2p) 1.08147 -0.11608 115 C 8 pz Ryd( 3p) 0.00095 0.62795 116 C 8 dxy Ryd( 3d) 0.00085 2.41152 117 C 8 dxz Ryd( 3d) 0.00046 1.93518 118 C 8 dyz Ryd( 3d) 0.00038 1.79625 119 C 8 dx2y2 Ryd( 3d) 0.00092 2.37329 120 C 8 dz2 Ryd( 3d) 0.00078 2.27015 121 H 9 s Val( 1s) 0.75573 0.09222 122 H 9 s Ryd( 2s) 0.00077 0.64005 123 H 10 s Val( 1s) 0.74697 0.10590 124 H 10 s Ryd( 2s) 0.00111 0.65876 125 C 11 s Cor( 1s) 2.00000 -10.28066 126 C 11 s Val( 2s) 0.83086 -0.06612 127 C 11 s Ryd( 3s) 0.00446 1.64731 128 C 11 s Ryd( 4s) 0.00019 3.45500 129 C 11 px Val( 2p) 1.01981 -0.00619 130 C 11 px Ryd( 3p) 0.00338 0.92670 131 C 11 py Val( 2p) 0.82249 0.04823 132 C 11 py Ryd( 3p) 0.01602 0.92687 133 C 11 pz Val( 2p) 0.80326 -0.10714 134 C 11 pz Ryd( 3p) 0.00062 0.65845 135 C 11 dxy Ryd( 3d) 0.00349 2.55920 136 C 11 dxz Ryd( 3d) 0.00058 1.90297 137 C 11 dyz Ryd( 3d) 0.00194 2.10482 138 C 11 dx2y2 Ryd( 3d) 0.00162 2.46437 139 C 11 dz2 Ryd( 3d) 0.00036 2.38010 140 C 12 s Cor( 1s) 2.00000 -10.18391 141 C 12 s Val( 2s) 0.91308 -0.01549 142 C 12 s Ryd( 3s) 0.00351 1.57913 143 C 12 s Ryd( 4s) 0.00013 3.45443 144 C 12 px Val( 2p) 1.11780 0.03508 145 C 12 px Ryd( 3p) 0.00331 1.41405 146 C 12 py Val( 2p) 1.03311 -0.01383 147 C 12 py Ryd( 3p) 0.00264 1.11211 148 C 12 pz Val( 2p) 1.03521 -0.07504 149 C 12 pz Ryd( 3p) 0.00041 0.70275 150 C 12 dxy Ryd( 3d) 0.00082 2.69590 151 C 12 dxz Ryd( 3d) 0.00041 2.02013 152 C 12 dyz Ryd( 3d) 0.00024 1.86698 153 C 12 dx2y2 Ryd( 3d) 0.00090 2.34228 154 C 12 dz2 Ryd( 3d) 0.00023 2.12935 155 C 13 s Cor( 1s) 2.00000 -10.19810 156 C 13 s Val( 2s) 0.88766 -0.01570 157 C 13 s Ryd( 3s) 0.00384 1.45931 158 C 13 s Ryd( 4s) 0.00008 3.53975 159 C 13 px Val( 2p) 1.08938 0.04404 160 C 13 px Ryd( 3p) 0.00243 1.21741 161 C 13 py Val( 2p) 1.03665 -0.02290 162 C 13 py Ryd( 3p) 0.00309 1.01508 163 C 13 pz Val( 2p) 0.91323 -0.07196 164 C 13 pz Ryd( 3p) 0.00239 0.73584 165 C 13 dxy Ryd( 3d) 0.00084 2.65673 166 C 13 dxz Ryd( 3d) 0.00080 2.04658 167 C 13 dyz Ryd( 3d) 0.00024 1.87770 168 C 13 dx2y2 Ryd( 3d) 0.00098 2.29938 169 C 13 dz2 Ryd( 3d) 0.00025 2.11713 170 C 14 s Cor( 1s) 2.00000 -10.22450 171 C 14 s Val( 2s) 0.98722 -0.14562 172 C 14 s Ryd( 3s) 0.00119 1.54529 173 C 14 s Ryd( 4s) 0.00004 4.47717 174 C 14 px Val( 2p) 1.10098 -0.06931 175 C 14 px Ryd( 3p) 0.00152 0.68051 176 C 14 py Val( 2p) 1.08354 -0.07141 177 C 14 py Ryd( 3p) 0.00103 0.74599 178 C 14 pz Val( 2p) 1.14031 -0.08679 179 C 14 pz Ryd( 3p) 0.00139 0.79018 180 C 14 dxy Ryd( 3d) 0.00104 2.19039 181 C 14 dxz Ryd( 3d) 0.00096 2.15110 182 C 14 dyz Ryd( 3d) 0.00086 2.01248 183 C 14 dx2y2 Ryd( 3d) 0.00068 2.13473 184 C 14 dz2 Ryd( 3d) 0.00077 2.16032 185 C 15 s Cor( 1s) 2.00000 -10.19005 186 C 15 s Val( 2s) 1.10844 -0.19477 187 C 15 s Ryd( 3s) 0.00036 1.29762 188 C 15 s Ryd( 4s) 0.00002 4.18523 189 C 15 px Val( 2p) 1.24124 -0.09027 190 C 15 px Ryd( 3p) 0.00147 0.68921 191 C 15 py Val( 2p) 1.06841 -0.06682 192 C 15 py Ryd( 3p) 0.00082 0.56051 193 C 15 pz Val( 2p) 1.23572 -0.08982 194 C 15 pz Ryd( 3p) 0.00199 0.68082 195 C 15 dxy Ryd( 3d) 0.00097 2.04075 196 C 15 dxz Ryd( 3d) 0.00111 2.06514 197 C 15 dyz Ryd( 3d) 0.00051 1.96059 198 C 15 dx2y2 Ryd( 3d) 0.00063 2.04427 199 C 15 dz2 Ryd( 3d) 0.00098 2.06865 200 H 16 s Val( 1s) 0.75868 0.09849 201 H 16 s Ryd( 2s) 0.00077 0.64961 202 H 17 s Val( 1s) 0.76477 0.09119 203 H 17 s Ryd( 2s) 0.00092 0.65533 204 H 18 s Val( 1s) 0.76690 0.09076 205 H 18 s Ryd( 2s) 0.00121 0.66609 206 C 19 s Cor( 1s) 2.00000 -10.18893 207 C 19 s Val( 2s) 1.10932 -0.19395 208 C 19 s Ryd( 3s) 0.00036 1.29788 209 C 19 s Ryd( 4s) 0.00002 4.18662 210 C 19 px Val( 2p) 1.19717 -0.08511 211 C 19 px Ryd( 3p) 0.00123 0.66494 212 C 19 py Val( 2p) 1.25265 -0.08984 213 C 19 py Ryd( 3p) 0.00202 0.70247 214 C 19 pz Val( 2p) 1.09349 -0.06751 215 C 19 pz Ryd( 3p) 0.00097 0.56714 216 C 19 dxy Ryd( 3d) 0.00098 2.04562 217 C 19 dxz Ryd( 3d) 0.00090 2.09684 218 C 19 dyz Ryd( 3d) 0.00058 1.93849 219 C 19 dx2y2 Ryd( 3d) 0.00092 2.03084 220 C 19 dz2 Ryd( 3d) 0.00083 2.07527 221 H 20 s Val( 1s) 0.75428 0.10464 222 H 20 s Ryd( 2s) 0.00072 0.65268 223 H 21 s Val( 1s) 0.76445 0.09500 224 H 21 s Ryd( 2s) 0.00112 0.66106 225 H 22 s Val( 1s) 0.76509 0.09206 226 H 22 s Ryd( 2s) 0.00092 0.65673 227 H 23 s Val( 1s) 0.72477 0.10038 228 H 23 s Ryd( 2s) 0.00196 0.64504 229 O 24 s Cor( 1s) 2.00000 -19.12697 230 O 24 s Val( 2s) 1.70129 -0.64940 231 O 24 s Ryd( 3s) 0.00039 2.08390 232 O 24 s Ryd( 4s) 0.00003 3.70316 233 O 24 px Val( 2p) 1.87277 -0.23974 234 O 24 px Ryd( 3p) 0.00206 1.23972 235 O 24 py Val( 2p) 1.57232 -0.25852 236 O 24 py Ryd( 3p) 0.00026 1.27765 237 O 24 pz Val( 2p) 1.36541 -0.22564 238 O 24 pz Ryd( 3p) 0.00070 1.04999 239 O 24 dxy Ryd( 3d) 0.00339 2.22528 240 O 24 dxz Ryd( 3d) 0.00006 1.83882 241 O 24 dyz Ryd( 3d) 0.00356 2.01919 242 O 24 dx2y2 Ryd( 3d) 0.00355 2.45352 243 O 24 dz2 Ryd( 3d) 0.00101 2.10074 244 H 25 s Val( 1s) 0.73479 0.12489 245 H 25 s Ryd( 2s) 0.00168 0.61636 246 H 26 s Val( 1s) 0.74468 0.10871 247 H 26 s Ryd( 2s) 0.00111 0.59246 248 H 27 s Val( 1s) 0.76733 0.08305 249 H 27 s Ryd( 2s) 0.00047 0.59797 250 H 28 s Val( 1s) 0.79234 0.05972 251 H 28 s Ryd( 2s) 0.00170 0.65144 252 H 29 s Val( 1s) 0.79241 0.05965 253 H 29 s Ryd( 2s) 0.00170 0.65123 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.31795 2.00000 4.30439 0.01356 6.31795 O 2 -0.51396 2.00000 6.49991 0.01405 8.51396 C 3 0.34342 2.00000 3.63670 0.01988 5.65658 C 4 -0.27671 2.00000 4.26243 0.01428 6.27671 C 5 -0.17398 2.00000 4.15970 0.01429 6.17398 C 6 -0.16983 2.00000 4.15561 0.01422 6.16983 C 7 -0.17712 2.00000 4.16493 0.01219 6.17712 C 8 -0.32933 2.00000 4.31688 0.01245 6.32933 H 9 0.24350 0.00000 0.75573 0.00077 0.75650 H 10 0.25192 0.00000 0.74697 0.00111 0.74808 C 11 0.49091 2.00000 3.47642 0.03267 5.50909 C 12 -0.11181 2.00000 4.09921 0.01261 6.11181 C 13 0.05815 2.00000 3.92692 0.01493 5.94185 C 14 -0.32152 2.00000 4.31205 0.00947 6.32152 C 15 -0.66267 2.00000 4.65381 0.00886 6.66267 H 16 0.24054 0.00000 0.75868 0.00077 0.75946 H 17 0.23431 0.00000 0.76477 0.00092 0.76569 H 18 0.23189 0.00000 0.76690 0.00121 0.76811 C 19 -0.66145 2.00000 4.65263 0.00882 6.66145 H 20 0.24500 0.00000 0.75428 0.00072 0.75500 H 21 0.23443 0.00000 0.76445 0.00112 0.76557 H 22 0.23399 0.00000 0.76509 0.00092 0.76601 H 23 0.27327 0.00000 0.72477 0.00196 0.72673 O 24 -0.52682 2.00000 6.51181 0.01501 8.52682 H 25 0.26353 0.00000 0.73479 0.00168 0.73647 H 26 0.25421 0.00000 0.74468 0.00111 0.74579 H 27 0.23220 0.00000 0.76733 0.00047 0.76780 H 28 0.20596 0.00000 0.79234 0.00170 0.79404 H 29 0.20589 0.00000 0.79241 0.00170 0.79411 ==================================================================== * Total * 0.00000 29.99996 77.76655 0.23348 108.00000 Natural Population --------------------------------------------------------- Core 29.99996 ( 99.9999% of 30) Valence 77.76655 ( 99.7007% of 78) Natural Minimal Basis 107.76652 ( 99.7838% of 108) Natural Rydberg Basis 0.23348 ( 0.2162% of 108) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.91)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.84)2p( 2.80)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.20)3p( 0.01) C 6 [core]2s( 0.90)2p( 3.25)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.21)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.36)3p( 0.01) H 9 1s( 0.76) H 10 1s( 0.75) C 11 [core]2s( 0.83)2p( 2.65)3p( 0.02)3d( 0.01) C 12 [core]2s( 0.91)2p( 3.19)3p( 0.01) C 13 [core]2s( 0.89)2p( 3.04)3p( 0.01) C 14 [core]2s( 0.99)2p( 3.32) C 15 [core]2s( 1.11)2p( 3.55) H 16 1s( 0.76) H 17 1s( 0.76) H 18 1s( 0.77) C 19 [core]2s( 1.11)2p( 3.54) H 20 1s( 0.75) H 21 1s( 0.76) H 22 1s( 0.77) H 23 1s( 0.72) O 24 [core]2s( 1.70)2p( 4.81)3d( 0.01) H 25 1s( 0.73) H 26 1s( 0.74) H 27 1s( 0.77) H 28 1s( 0.79) H 29 1s( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 100.90974 7.09026 15 29 0 10 8 9 2 2 1.89 102.30946 5.69054 15 31 0 8 7 7 3 2 1.88 102.30946 5.69054 15 31 0 8 6 7 4 2 1.87 104.30778 3.69222 15 33 0 6 3 4 5 2 1.86 104.30778 3.69222 15 33 0 6 3 4 6 2 1.82 104.16561 3.83439 15 32 0 7 3 4 7 2 1.70 104.83225 3.16775 15 33 0 6 2 4 8 2 1.69 105.44087 2.55913 15 34 0 5 1 4 9 2 1.64 105.97070 2.02930 15 35 0 4 0 4 10 2 1.59 105.97070 2.02930 15 35 0 4 0 4 11 2 1.58 105.97070 2.02930 15 35 0 4 0 4 12 2 1.48 105.97070 2.02930 15 35 0 4 0 4 13 2 1.44 105.97070 2.02930 15 35 0 4 0 4 14 2 1.40 105.97070 2.02930 15 35 0 4 0 4 15 2 1.64 105.97070 2.02930 15 35 0 4 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 29.99996 (100.000% of 30) Valence Lewis 75.97074 ( 97.398% of 78) ================== ============================= Total Lewis 105.97070 ( 98.121% of 108) ----------------------------------------------------- Valence non-Lewis 1.87810 ( 1.739% of 108) Rydberg non-Lewis 0.15121 ( 0.140% of 108) ================== ============================= Total non-Lewis 2.02930 ( 1.879% of 108) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) C 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1) O 24 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.96387) LP ( 1) O 2 s( 38.47%)p 1.60( 61.45%)d 0.00( 0.08%) 0.0000 0.6202 0.0046 -0.0012 -0.6222 0.0048 0.4763 -0.0017 0.0223 -0.0002 0.0248 0.0009 -0.0010 -0.0076 0.0107 17. (1.82700) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0008 -0.0001 0.0000 0.0413 0.0000 0.0062 0.0001 0.9986 -0.0013 -0.0005 0.0285 -0.0174 0.0013 -0.0019 18. (1.98027) LP ( 1) O 24 s( 58.96%)p 0.70( 40.99%)d 0.00( 0.04%) 0.0000 0.7678 0.0062 0.0001 0.1262 0.0007 0.6276 0.0001 -0.0095 0.0000 -0.0063 0.0002 0.0005 0.0158 0.0117 19. (1.87824) LP ( 2) O 24 s( 0.31%)p99.99( 99.51%)d 0.57( 0.18%) 0.0000 0.0557 0.0030 0.0012 -0.9879 -0.0116 0.1313 0.0022 0.0422 0.0005 0.0408 -0.0007 -0.0017 0.0102 -0.0004 20. (1.99261) BD ( 1) C 1- O 2 ( 31.68%) 0.5628* C 1 s( 20.30%)p 3.92( 79.46%)d 0.01( 0.24%) 0.0000 0.4495 -0.0307 0.0010 0.1705 -0.0228 0.8733 0.0463 -0.0119 0.0007 0.0167 -0.0003 -0.0012 -0.0389 -0.0254 ( 68.32%) 0.8266* O 2 s( 28.03%)p 2.56( 71.83%)d 0.00( 0.14%) 0.0000 0.5294 -0.0089 0.0006 -0.1152 -0.0230 -0.8393 -0.0012 0.0096 0.0009 -0.0098 -0.0003 0.0000 -0.0283 -0.0214 21. (1.99106) BD ( 1) C 1- H 27 ( 61.69%) 0.7854* C 1 s( 26.20%)p 2.81( 73.70%)d 0.00( 0.10%) 0.0000 0.5119 -0.0062 0.0008 -0.8523 0.0135 -0.0959 0.0048 0.0344 -0.0006 0.0041 -0.0021 -0.0001 0.0274 -0.0140 ( 38.31%) 0.6189* H 27 s(100.00%) 1.0000 0.0008 22. (1.99574) BD ( 1) C 1- H 28 ( 60.88%) 0.7803* C 1 s( 26.78%)p 2.73( 73.12%)d 0.00( 0.10%) 0.0000 0.5174 0.0104 -0.0006 0.3190 -0.0168 -0.3372 -0.0096 -0.7179 0.0005 -0.0086 -0.0163 0.0186 0.0005 0.0171 ( 39.12%) 0.6255* H 28 s(100.00%) 1.0000 0.0044 23. (1.99574) BD ( 1) C 1- H 29 ( 60.88%) 0.7802* C 1 s( 26.78%)p 2.73( 73.13%)d 0.00( 0.10%) 0.0000 0.5174 0.0103 -0.0006 0.3751 -0.0167 -0.3289 -0.0096 0.6943 0.0010 -0.0099 0.0185 -0.0175 0.0021 0.0150 ( 39.12%) 0.6255* H 29 s(100.00%) 1.0000 0.0044 24. (1.99190) BD ( 1) O 2- C 3 ( 67.49%) 0.8215* O 2 s( 33.46%)p 1.98( 66.40%)d 0.00( 0.14%) 0.0000 0.5784 -0.0005 0.0016 0.7722 0.0015 0.2578 0.0058 -0.0340 0.0000 0.0066 -0.0028 -0.0003 0.0307 -0.0210 ( 32.51%) 0.5702* C 3 s( 25.33%)p 2.94( 74.48%)d 0.01( 0.19%) 0.0000 0.5028 -0.0229 0.0036 -0.7935 -0.0423 -0.3347 0.0075 0.0358 0.0020 0.0259 -0.0029 -0.0011 0.0273 -0.0214 25. (1.97552) BD ( 1) C 3- C 4 ( 50.78%) 0.7126* C 3 s( 36.39%)p 1.75( 63.56%)d 0.00( 0.05%) 0.0000 0.6033 0.0024 -0.0010 0.0478 -0.0344 0.7949 -0.0087 -0.0090 0.0014 -0.0003 0.0000 -0.0003 -0.0196 -0.0111 ( 49.22%) 0.7016* C 4 s( 33.88%)p 1.95( 66.05%)d 0.00( 0.07%) 0.0000 0.5820 -0.0065 0.0020 -0.0977 -0.0307 -0.8061 -0.0095 0.0114 0.0012 0.0032 -0.0004 -0.0006 -0.0207 -0.0168 26. (1.98142) BD ( 1) C 3- C 8 ( 50.16%) 0.7082* C 3 s( 38.06%)p 1.63( 61.89%)d 0.00( 0.05%) 0.0000 0.6168 0.0094 -0.0006 0.6027 -0.0067 -0.5051 -0.0071 -0.0207 0.0003 -0.0191 -0.0007 0.0006 0.0030 -0.0111 ( 49.84%) 0.7060* C 8 s( 34.15%)p 1.93( 65.78%)d 0.00( 0.07%) 0.0000 0.5843 -0.0042 0.0026 -0.6808 -0.0206 0.4394 -0.0132 0.0241 0.0009 -0.0199 -0.0013 0.0006 0.0071 -0.0168 27. (1.64411) BD ( 2) C 3- C 8 ( 44.83%) 0.6696* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0004 0.0000 -0.0414 0.0000 -0.0088 0.0003 -0.9988 0.0138 0.0000 -0.0213 0.0052 -0.0010 0.0015 ( 55.17%) 0.7427* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0001 0.0000 -0.0415 -0.0003 -0.0092 0.0001 -0.9988 0.0124 -0.0007 0.0073 -0.0191 0.0005 -0.0002 28. (1.97765) BD ( 1) C 4- C 5 ( 50.17%) 0.7083* C 4 s( 36.57%)p 1.73( 63.37%)d 0.00( 0.06%) 0.0000 0.6046 -0.0115 0.0005 0.7136 0.0003 0.3493 0.0368 -0.0327 -0.0003 0.0119 -0.0018 -0.0006 0.0146 -0.0154 ( 49.83%) 0.7059* C 5 s( 35.95%)p 1.78( 63.98%)d 0.00( 0.06%) 0.0000 0.5995 -0.0116 0.0003 -0.7331 -0.0261 -0.3159 0.0278 0.0338 0.0008 0.0166 -0.0017 -0.0008 0.0109 -0.0156 29. (1.70425) BD ( 2) C 4- C 5 ( 53.55%) 0.7318* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 0.0003 0.0001 -0.0416 -0.0005 -0.0089 -0.0002 -0.9987 0.0148 0.0000 -0.0213 0.0046 -0.0009 0.0015 ( 46.45%) 0.6816* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 -0.0002 0.0000 -0.0421 -0.0007 -0.0091 -0.0002 -0.9987 0.0089 0.0009 0.0154 0.0184 0.0005 -0.0014 30. (1.98030) BD ( 1) C 4- H 26 ( 62.79%) 0.7924* C 4 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.07%) 0.0000 0.5427 0.0141 -0.0021 -0.6913 0.0111 0.4754 -0.0022 0.0246 -0.0003 -0.0188 -0.0013 0.0006 0.0093 -0.0155 ( 37.21%) 0.6100* H 26 s(100.00%) 1.0000 0.0017 31. (1.97422) BD ( 1) C 5- C 6 ( 48.88%) 0.6991* C 5 s( 34.64%)p 1.89( 65.30%)d 0.00( 0.07%) 0.0000 0.5885 -0.0044 0.0030 0.6727 0.0155 -0.4466 0.0137 -0.0243 -0.0006 -0.0192 -0.0012 0.0006 0.0049 -0.0162 ( 51.12%) 0.7150* C 6 s( 33.98%)p 1.94( 65.97%)d 0.00( 0.05%) 0.0000 0.5829 -0.0039 -0.0007 -0.6584 0.0021 0.4748 0.0155 0.0238 -0.0001 -0.0154 -0.0011 0.0005 0.0055 -0.0137 32. (1.98089) BD ( 1) C 5- H 25 ( 63.39%) 0.7962* C 5 s( 29.32%)p 2.41( 70.60%)d 0.00( 0.07%) 0.0000 0.5414 0.0127 -0.0025 0.0815 -0.0045 0.8361 -0.0109 -0.0110 0.0002 0.0048 -0.0003 -0.0006 -0.0212 -0.0156 ( 36.61%) 0.6050* H 25 s(100.00%) 1.0000 0.0034 33. (1.97657) BD ( 1) C 6- C 7 ( 50.85%) 0.7131* C 6 s( 34.81%)p 1.87( 65.14%)d 0.00( 0.05%) 0.0000 0.5900 -0.0077 -0.0015 -0.0578 0.0136 -0.8048 -0.0102 0.0097 -0.0004 0.0029 -0.0003 -0.0005 -0.0167 -0.0136 ( 49.15%) 0.7011* C 7 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 0.5949 -0.0029 0.0036 0.1029 0.0209 0.7964 0.0022 -0.0119 -0.0008 0.0029 -0.0004 -0.0006 -0.0197 -0.0160 34. (1.64472) BD ( 2) C 6- C 7 ( 54.64%) 0.7392* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 0.0426 0.0007 0.0090 0.0004 0.9990 -0.0051 -0.0006 -0.0028 -0.0128 0.0000 0.0004 ( 45.36%) 0.6735* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0001 0.0000 0.0423 0.0004 0.0094 0.0003 0.9988 -0.0053 0.0008 -0.0072 0.0201 -0.0005 0.0002 35. (1.97814) BD ( 1) C 6- C 11 ( 51.66%) 0.7188* C 6 s( 31.16%)p 2.21( 68.79%)d 0.00( 0.05%) 0.0000 0.5582 0.0060 0.0019 0.7488 -0.0127 0.3548 -0.0009 -0.0351 0.0006 0.0141 -0.0015 -0.0007 0.0116 -0.0128 ( 48.34%) 0.6952* C 11 s( 35.97%)p 1.78( 63.98%)d 0.00( 0.05%) 0.0000 0.5995 0.0188 0.0038 -0.7238 0.0102 -0.3383 0.0127 0.0339 -0.0006 0.0180 -0.0012 -0.0008 0.0098 -0.0085 36. (1.97573) BD ( 1) C 7- C 8 ( 49.68%) 0.7049* C 7 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5971 -0.0133 -0.0005 -0.7182 0.0004 -0.3526 -0.0371 0.0337 0.0004 0.0131 -0.0018 -0.0006 0.0141 -0.0155 ( 50.32%) 0.7093* C 8 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.06%) 0.0000 0.6025 -0.0116 0.0005 0.7263 0.0262 0.3263 -0.0218 -0.0334 -0.0008 0.0160 -0.0017 -0.0008 0.0090 -0.0161 37. (1.98045) BD ( 1) C 7- H 10 ( 62.76%) 0.7922* C 7 s( 28.86%)p 2.46( 71.06%)d 0.00( 0.08%) 0.0000 0.5371 0.0128 -0.0025 0.6855 -0.0129 -0.4898 0.0022 -0.0244 0.0003 -0.0211 -0.0012 0.0007 0.0074 -0.0159 ( 37.24%) 0.6103* H 10 s(100.00%) 1.0000 0.0024 38. (1.98006) BD ( 1) C 8- H 9 ( 62.24%) 0.7889* C 8 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 0.5425 0.0123 -0.0027 -0.0742 0.0129 -0.8361 0.0054 0.0107 -0.0005 0.0040 -0.0003 -0.0006 -0.0211 -0.0160 ( 37.76%) 0.6145* H 9 s(100.00%) 1.0000 0.0010 39. (1.98144) BD ( 1) C 11- C 12 ( 47.88%) 0.6920* C 11 s( 32.23%)p 2.10( 67.70%)d 0.00( 0.07%) 0.0000 0.5677 0.0074 -0.0014 0.6830 0.0045 -0.4574 0.0223 -0.0269 -0.0003 -0.0235 -0.0010 0.0010 0.0065 -0.0103 ( 52.12%) 0.7219* C 12 s( 46.86%)p 1.13( 53.10%)d 0.00( 0.04%) 0.0000 0.6844 0.0123 0.0042 -0.6041 0.0279 0.4059 -0.0025 0.0244 -0.0015 -0.0175 -0.0008 0.0007 0.0070 -0.0090 40. (1.99291) BD ( 1) C 11- O 24 ( 35.12%) 0.5927* C 11 s( 31.58%)p 2.16( 68.28%)d 0.00( 0.14%) 0.0000 0.5605 -0.0403 -0.0048 0.0810 0.0153 0.8193 0.0680 -0.0089 -0.0011 0.0080 0.0002 -0.0007 -0.0336 -0.0159 ( 64.88%) 0.8055* O 24 s( 40.71%)p 1.45( 59.01%)d 0.01( 0.28%) 0.0000 0.6379 -0.0124 -0.0002 -0.0655 -0.0001 -0.7653 0.0112 0.0077 0.0000 0.0091 0.0002 -0.0010 -0.0468 -0.0238 41. (1.96152) BD ( 2) C 11- O 24 ( 33.88%) 0.5820* C 11 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0001 0.0000 0.0437 -0.0001 0.0065 -0.0002 0.9977 -0.0245 0.0020 0.0069 0.0439 0.0000 -0.0010 ( 66.12%) 0.8132* O 24 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0435 -0.0004 0.0064 -0.0001 0.9976 -0.0134 -0.0023 -0.0056 -0.0517 0.0001 0.0010 42. (1.98298) BD ( 1) C 12- C 13 ( 49.87%) 0.7062* C 12 s( 53.00%)p 0.89( 46.93%)d 0.00( 0.07%) 0.0000 0.7277 -0.0213 -0.0039 0.5663 0.0139 -0.3845 -0.0015 -0.0240 -0.0008 -0.0208 -0.0014 0.0009 0.0096 -0.0130 ( 50.13%) 0.7081* C 13 s( 51.64%)p 0.94( 48.29%)d 0.00( 0.07%) 0.0000 0.7183 -0.0192 -0.0033 -0.5981 -0.0116 0.3526 0.0066 0.0262 0.0002 -0.0201 -0.0015 0.0009 0.0102 -0.0126 43. (1.96432) BD ( 2) C 12- C 13 ( 50.03%) 0.7073* C 12 s( 0.03%)p99.99( 99.91%)d 2.45( 0.06%) 0.0000 0.0020 -0.0161 0.0014 0.5579 0.0115 0.8286 -0.0049 -0.0319 -0.0007 0.0093 -0.0010 -0.0003 0.0236 0.0006 ( 49.97%) 0.7069* C 13 s( 0.03%)p99.99( 99.89%)d 2.38( 0.07%) 0.0000 0.0163 -0.0066 -0.0010 0.5209 0.0035 0.8524 -0.0053 -0.0302 -0.0012 -0.0130 0.0017 0.0011 -0.0239 -0.0001 44. (1.89568) BD ( 3) C 12- C 13 ( 53.31%) 0.7301* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 0.0006 -0.0005 0.0463 0.0009 0.0073 -0.0002 0.9987 0.0100 -0.0004 0.0162 -0.0117 0.0009 -0.0013 ( 46.69%) 0.6833* C 13 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0024 0.0039 -0.0003 0.0454 -0.0020 0.0078 -0.0004 0.9985 0.0040 0.0005 -0.0241 0.0137 -0.0012 0.0016 45. (1.97889) BD ( 1) C 13- C 14 ( 50.35%) 0.7096* C 13 s( 48.22%)p 1.07( 51.74%)d 0.00( 0.04%) 0.0000 0.6943 0.0134 0.0035 0.6069 -0.0150 -0.3848 0.0164 -0.0229 -0.0052 -0.0163 -0.0004 0.0004 0.0073 -0.0099 ( 49.65%) 0.7046* C 14 s( 25.39%)p 2.93( 74.53%)d 0.00( 0.08%) 0.0000 0.5038 0.0118 -0.0005 -0.7364 -0.0036 0.4497 0.0095 0.0240 -0.0078 -0.0212 -0.0015 0.0007 0.0109 -0.0136 46. (1.97426) BD ( 1) C 14- C 15 ( 51.84%) 0.7200* C 14 s( 26.45%)p 2.78( 73.51%)d 0.00( 0.04%) 0.0000 0.5143 0.0061 0.0008 -0.1519 0.0053 -0.8127 -0.0004 -0.2268 -0.0116 0.0086 0.0028 0.0087 -0.0126 -0.0087 ( 48.16%) 0.6940* C 15 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.06%) 0.0000 0.5290 -0.0071 -0.0036 0.1370 0.0057 0.8049 0.0056 0.2295 -0.0059 0.0060 0.0017 0.0107 -0.0179 -0.0094 47. (1.97019) BD ( 1) C 14- C 19 ( 52.06%) 0.7215* C 14 s( 26.23%)p 2.81( 73.73%)d 0.00( 0.04%) 0.0000 0.5121 0.0048 0.0008 0.3980 0.0097 0.0376 0.0062 0.7599 -0.0021 0.0004 0.0113 0.0041 0.0028 0.0153 ( 47.94%) 0.6924* C 19 s( 27.76%)p 2.60( 72.18%)d 0.00( 0.06%) 0.0000 0.5268 -0.0072 -0.0036 -0.4043 0.0051 -0.0378 0.0038 -0.7462 -0.0083 0.0007 0.0175 0.0018 0.0051 0.0155 48. (1.95774) BD ( 1) C 14- H 23 ( 63.71%) 0.7982* C 14 s( 21.97%)p 3.55( 77.95%)d 0.00( 0.08%) 0.0000 0.4684 -0.0168 -0.0009 0.5242 -0.0074 0.3675 -0.0065 -0.6079 0.0088 0.0115 -0.0185 -0.0172 0.0019 0.0062 ( 36.29%) 0.6024* H 23 s(100.00%) 1.0000 0.0045 49. (1.99060) BD ( 1) C 15- H 16 ( 62.04%) 0.7876* C 15 s( 24.27%)p 3.12( 75.65%)d 0.00( 0.09%) 0.0000 0.4926 0.0003 0.0009 -0.3953 0.0023 -0.0354 -0.0139 -0.7738 0.0038 0.0004 0.0207 0.0006 0.0050 0.0202 ( 37.96%) 0.6162* H 16 s(100.00%) 1.0000 0.0004 50. (1.98839) BD ( 1) C 15- H 17 ( 61.73%) 0.7857* C 15 s( 23.84%)p 3.19( 76.07%)d 0.00( 0.09%) 0.0000 0.4883 0.0016 0.0010 0.7548 -0.0097 -0.4333 -0.0116 -0.0551 -0.0063 -0.0210 -0.0023 0.0015 0.0140 -0.0150 ( 38.27%) 0.6186* H 17 s(100.00%) 1.0000 0.0009 51. (1.99151) BD ( 1) C 15- H 18 ( 61.72%) 0.7856* C 15 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 0.4886 0.0028 0.0011 -0.5040 -0.0004 -0.4023 -0.0140 0.5867 -0.0100 0.0131 -0.0205 -0.0150 0.0033 0.0063 ( 38.28%) 0.6187* H 18 s(100.00%) 1.0000 0.0015 52. (1.99052) BD ( 1) C 19- H 20 ( 62.25%) 0.7890* C 19 s( 24.41%)p 3.09( 75.50%)d 0.00( 0.09%) 0.0000 0.4941 0.0004 0.0009 0.1645 0.0056 0.8249 -0.0082 0.2174 0.0107 0.0085 0.0022 0.0109 -0.0225 -0.0123 ( 37.75%) 0.6144* H 20 s(100.00%) 1.0000 0.0004 53. (1.99157) BD ( 1) C 19- H 21 ( 61.84%) 0.7864* C 19 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.09%) 0.0000 0.4896 0.0029 0.0011 -0.4855 0.0116 -0.3614 0.0053 0.6267 0.0120 0.0128 -0.0203 -0.0150 0.0042 0.0070 ( 38.16%) 0.6177* H 21 s(100.00%) 1.0000 0.0014 54. (1.98774) BD ( 1) C 19- H 22 ( 61.70%) 0.7855* C 19 s( 23.83%)p 3.19( 76.09%)d 0.00( 0.09%) 0.0000 0.4881 0.0015 0.0010 0.7566 0.0024 -0.4315 0.0066 -0.0439 0.0150 -0.0224 -0.0035 0.0024 0.0124 -0.0140 ( 38.30%) 0.6189* H 22 s(100.00%) 1.0000 0.0009 ---------------- non-Lewis ---------------------------------------------------- 55. (0.00809) BD*( 1) C 1- O 2 ( 68.32%) 0.8266* C 1 s( 20.30%)p 3.92( 79.46%)d 0.01( 0.24%) 0.0000 0.4495 -0.0307 0.0010 0.1705 -0.0228 0.8733 0.0463 -0.0119 0.0007 0.0167 -0.0003 -0.0012 -0.0389 -0.0254 ( 31.68%) -0.5628* O 2 s( 28.03%)p 2.56( 71.83%)d 0.00( 0.14%) 0.0000 0.5294 -0.0089 0.0006 -0.1152 -0.0230 -0.8393 -0.0012 0.0096 0.0009 -0.0098 -0.0003 0.0000 -0.0283 -0.0214 56. (0.00742) BD*( 1) C 1- H 27 ( 38.31%) 0.6189* C 1 s( 26.20%)p 2.81( 73.70%)d 0.00( 0.10%) 0.0000 -0.5119 0.0062 -0.0008 0.8523 -0.0135 0.0959 -0.0048 -0.0344 0.0006 -0.0041 0.0021 0.0001 -0.0274 0.0140 ( 61.69%) -0.7854* H 27 s(100.00%) -1.0000 -0.0008 57. (0.01901) BD*( 1) C 1- H 28 ( 39.12%) 0.6255* C 1 s( 26.78%)p 2.73( 73.12%)d 0.00( 0.10%) 0.0000 -0.5174 -0.0104 0.0006 -0.3190 0.0168 0.3372 0.0096 0.7179 -0.0005 0.0086 0.0163 -0.0186 -0.0005 -0.0171 ( 60.88%) -0.7803* H 28 s(100.00%) -1.0000 -0.0044 58. (0.01903) BD*( 1) C 1- H 29 ( 39.12%) 0.6255* C 1 s( 26.78%)p 2.73( 73.13%)d 0.00( 0.10%) 0.0000 -0.5174 -0.0103 0.0006 -0.3751 0.0167 0.3289 0.0096 -0.6943 -0.0010 0.0099 -0.0185 0.0175 -0.0021 -0.0150 ( 60.88%) -0.7802* H 29 s(100.00%) -1.0000 -0.0044 59. (0.02795) BD*( 1) O 2- C 3 ( 32.51%) 0.5702* O 2 s( 33.46%)p 1.98( 66.40%)d 0.00( 0.14%) 0.0000 -0.5784 0.0005 -0.0016 -0.7722 -0.0015 -0.2578 -0.0058 0.0340 0.0000 -0.0066 0.0028 0.0003 -0.0307 0.0210 ( 67.49%) -0.8215* C 3 s( 25.33%)p 2.94( 74.48%)d 0.01( 0.19%) 0.0000 -0.5028 0.0229 -0.0036 0.7935 0.0423 0.3347 -0.0075 -0.0358 -0.0020 -0.0259 0.0029 0.0011 -0.0273 0.0214 60. (0.02291) BD*( 1) C 3- C 4 ( 49.22%) 0.7016* C 3 s( 36.39%)p 1.75( 63.56%)d 0.00( 0.05%) 0.0000 0.6033 0.0024 -0.0010 0.0478 -0.0344 0.7949 -0.0087 -0.0090 0.0014 -0.0003 0.0000 -0.0003 -0.0196 -0.0111 ( 50.78%) -0.7126* C 4 s( 33.88%)p 1.95( 66.05%)d 0.00( 0.07%) 0.0000 0.5820 -0.0065 0.0020 -0.0977 -0.0307 -0.8061 -0.0095 0.0114 0.0012 0.0032 -0.0004 -0.0006 -0.0207 -0.0168 61. (0.02836) BD*( 1) C 3- C 8 ( 49.84%) 0.7060* C 3 s( 38.06%)p 1.63( 61.89%)d 0.00( 0.05%) 0.0000 0.6168 0.0094 -0.0006 0.6027 -0.0067 -0.5051 -0.0071 -0.0207 0.0003 -0.0191 -0.0007 0.0006 0.0030 -0.0111 ( 50.16%) -0.7082* C 8 s( 34.15%)p 1.93( 65.78%)d 0.00( 0.07%) 0.0000 0.5843 -0.0042 0.0026 -0.6808 -0.0206 0.4394 -0.0132 0.0241 0.0009 -0.0199 -0.0013 0.0006 0.0071 -0.0168 62. (0.39042) BD*( 2) C 3- C 8 ( 55.17%) 0.7427* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0004 0.0000 -0.0414 0.0000 -0.0088 0.0003 -0.9988 0.0138 0.0000 -0.0213 0.0052 -0.0010 0.0015 ( 44.83%) -0.6696* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0001 0.0000 -0.0415 -0.0003 -0.0092 0.0001 -0.9988 0.0124 -0.0007 0.0073 -0.0191 0.0005 -0.0002 63. (0.01152) BD*( 1) C 4- C 5 ( 49.83%) 0.7059* C 4 s( 36.57%)p 1.73( 63.37%)d 0.00( 0.06%) 0.0000 0.6046 -0.0115 0.0005 0.7136 0.0003 0.3493 0.0368 -0.0327 -0.0003 0.0119 -0.0018 -0.0006 0.0146 -0.0154 ( 50.17%) -0.7083* C 5 s( 35.95%)p 1.78( 63.98%)d 0.00( 0.06%) 0.0000 0.5995 -0.0116 0.0003 -0.7331 -0.0261 -0.3159 0.0278 0.0338 0.0008 0.0166 -0.0017 -0.0008 0.0109 -0.0156 64. (0.26899) BD*( 2) C 4- C 5 ( 46.45%) 0.6816* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 0.0003 0.0001 -0.0416 -0.0005 -0.0089 -0.0002 -0.9987 0.0148 0.0000 -0.0213 0.0046 -0.0009 0.0015 ( 53.55%) -0.7318* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 -0.0002 0.0000 -0.0421 -0.0007 -0.0091 -0.0002 -0.9987 0.0089 0.0009 0.0154 0.0184 0.0005 -0.0014 65. (0.01250) BD*( 1) C 4- H 26 ( 37.21%) 0.6100* C 4 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.07%) 0.0000 -0.5427 -0.0141 0.0021 0.6913 -0.0111 -0.4754 0.0022 -0.0246 0.0003 0.0188 0.0013 -0.0006 -0.0093 0.0155 ( 62.79%) -0.7924* H 26 s(100.00%) -1.0000 -0.0017 66. (0.02147) BD*( 1) C 5- C 6 ( 51.12%) 0.7150* C 5 s( 34.64%)p 1.89( 65.30%)d 0.00( 0.07%) 0.0000 0.5885 -0.0044 0.0030 0.6727 0.0155 -0.4466 0.0137 -0.0243 -0.0006 -0.0192 -0.0012 0.0006 0.0049 -0.0162 ( 48.88%) -0.6991* C 6 s( 33.98%)p 1.94( 65.97%)d 0.00( 0.05%) 0.0000 0.5829 -0.0039 -0.0007 -0.6584 0.0021 0.4748 0.0155 0.0238 -0.0001 -0.0154 -0.0011 0.0005 0.0055 -0.0137 67. (0.01524) BD*( 1) C 5- H 25 ( 36.61%) 0.6050* C 5 s( 29.32%)p 2.41( 70.60%)d 0.00( 0.07%) 0.0000 -0.5414 -0.0127 0.0025 -0.0815 0.0045 -0.8361 0.0109 0.0110 -0.0002 -0.0048 0.0003 0.0006 0.0212 0.0156 ( 63.39%) -0.7962* H 25 s(100.00%) -1.0000 -0.0034 68. (0.02166) BD*( 1) C 6- C 7 ( 49.15%) 0.7011* C 6 s( 34.81%)p 1.87( 65.14%)d 0.00( 0.05%) 0.0000 -0.5900 0.0077 0.0015 0.0578 -0.0136 0.8048 0.0102 -0.0097 0.0004 -0.0029 0.0003 0.0005 0.0167 0.0136 ( 50.85%) -0.7131* C 7 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 -0.5949 0.0029 -0.0036 -0.1029 -0.0209 -0.7964 -0.0022 0.0119 0.0008 -0.0029 0.0004 0.0006 0.0197 0.0160 69. (0.37374) BD*( 2) C 6- C 7 ( 45.36%) 0.6735* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0426 -0.0007 -0.0090 -0.0004 -0.9990 0.0051 0.0006 0.0028 0.0128 0.0000 -0.0004 ( 54.64%) -0.7392* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0001 0.0000 -0.0423 -0.0004 -0.0094 -0.0003 -0.9988 0.0053 -0.0008 0.0072 -0.0201 0.0005 -0.0002 70. (0.06624) BD*( 1) C 6- C 11 ( 48.34%) 0.6952* C 6 s( 31.16%)p 2.21( 68.79%)d 0.00( 0.05%) 0.0000 -0.5582 -0.0060 -0.0019 -0.7488 0.0127 -0.3548 0.0009 0.0351 -0.0006 -0.0141 0.0015 0.0007 -0.0116 0.0128 ( 51.66%) -0.7188* C 11 s( 35.97%)p 1.78( 63.98%)d 0.00( 0.05%) 0.0000 -0.5995 -0.0188 -0.0038 0.7238 -0.0102 0.3383 -0.0127 -0.0339 0.0006 -0.0180 0.0012 0.0008 -0.0098 0.0085 71. (0.01288) BD*( 1) C 7- C 8 ( 50.32%) 0.7093* C 7 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 -0.5971 0.0133 0.0005 0.7182 -0.0004 0.3526 0.0371 -0.0337 -0.0004 -0.0131 0.0018 0.0006 -0.0141 0.0155 ( 49.68%) -0.7049* C 8 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.06%) 0.0000 -0.6025 0.0116 -0.0005 -0.7263 -0.0262 -0.3263 0.0218 0.0334 0.0008 -0.0160 0.0017 0.0008 -0.0090 0.0161 72. (0.01494) BD*( 1) C 7- H 10 ( 37.24%) 0.6103* C 7 s( 28.86%)p 2.46( 71.06%)d 0.00( 0.08%) 0.0000 -0.5371 -0.0128 0.0025 -0.6855 0.0129 0.4898 -0.0022 0.0244 -0.0003 0.0211 0.0012 -0.0007 -0.0074 0.0159 ( 62.76%) -0.7922* H 10 s(100.00%) -1.0000 -0.0024 73. (0.01298) BD*( 1) C 8- H 9 ( 37.76%) 0.6145* C 8 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 -0.5425 -0.0123 0.0027 0.0742 -0.0129 0.8361 -0.0054 -0.0107 0.0005 -0.0040 0.0003 0.0006 0.0211 0.0160 ( 62.24%) -0.7889* H 9 s(100.00%) -1.0000 -0.0010 74. (0.06392) BD*( 1) C 11- C 12 ( 52.12%) 0.7219* C 11 s( 32.23%)p 2.10( 67.70%)d 0.00( 0.07%) 0.0000 -0.5677 -0.0074 0.0014 -0.6830 -0.0045 0.4574 -0.0223 0.0269 0.0003 0.0235 0.0010 -0.0010 -0.0065 0.0103 ( 47.88%) -0.6920* C 12 s( 46.86%)p 1.13( 53.10%)d 0.00( 0.04%) 0.0000 -0.6844 -0.0123 -0.0042 0.6041 -0.0279 -0.4059 0.0025 -0.0244 0.0015 0.0175 0.0008 -0.0007 -0.0070 0.0090 75. (0.01278) BD*( 1) C 11- O 24 ( 64.88%) 0.8055* C 11 s( 31.58%)p 2.16( 68.28%)d 0.00( 0.14%) 0.0000 0.5605 -0.0403 -0.0048 0.0810 0.0153 0.8193 0.0680 -0.0089 -0.0011 0.0080 0.0002 -0.0007 -0.0336 -0.0159 ( 35.12%) -0.5927* O 24 s( 40.71%)p 1.45( 59.01%)d 0.01( 0.28%) 0.0000 0.6379 -0.0124 -0.0002 -0.0655 -0.0001 -0.7653 0.0112 0.0077 0.0000 0.0091 0.0002 -0.0010 -0.0468 -0.0238 76. (0.20981) BD*( 2) C 11- O 24 ( 66.12%) 0.8132* C 11 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0001 0.0000 0.0437 -0.0001 0.0065 -0.0002 0.9977 -0.0245 0.0020 0.0069 0.0439 0.0000 -0.0010 ( 33.88%) -0.5820* O 24 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0435 -0.0004 0.0064 -0.0001 0.9976 -0.0134 -0.0023 -0.0056 -0.0517 0.0001 0.0010 77. (0.02166) BD*( 1) C 12- C 13 ( 50.13%) 0.7081* C 12 s( 53.00%)p 0.89( 46.93%)d 0.00( 0.07%) 0.0000 0.7277 -0.0213 -0.0039 0.5663 0.0139 -0.3845 -0.0015 -0.0240 -0.0008 -0.0208 -0.0014 0.0009 0.0096 -0.0130 ( 49.87%) -0.7062* C 13 s( 51.64%)p 0.94( 48.29%)d 0.00( 0.07%) 0.0000 0.7183 -0.0192 -0.0033 -0.5981 -0.0116 0.3526 0.0066 0.0262 0.0002 -0.0201 -0.0015 0.0009 0.0102 -0.0126 78. (0.04408) BD*( 2) C 12- C 13 ( 49.97%) 0.7069* C 12 s( 0.03%)p99.99( 99.91%)d 2.45( 0.06%) 0.0000 -0.0020 0.0161 -0.0014 -0.5579 -0.0115 -0.8286 0.0049 0.0319 0.0007 -0.0093 0.0010 0.0003 -0.0236 -0.0006 ( 50.03%) -0.7073* C 13 s( 0.03%)p99.99( 99.89%)d 2.38( 0.07%) 0.0000 -0.0163 0.0066 0.0010 -0.5209 -0.0035 -0.8524 0.0053 0.0302 0.0012 0.0130 -0.0017 -0.0011 0.0239 0.0001 79. (0.05345) BD*( 3) C 12- C 13 ( 46.69%) 0.6833* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0009 -0.0006 0.0005 -0.0463 -0.0009 -0.0073 0.0002 -0.9987 -0.0100 0.0004 -0.0162 0.0117 -0.0009 0.0013 ( 53.31%) -0.7301* C 13 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0024 -0.0039 0.0003 -0.0454 0.0020 -0.0078 0.0004 -0.9985 -0.0040 -0.0005 0.0241 -0.0137 0.0012 -0.0016 80. (0.02375) BD*( 1) C 13- C 14 ( 49.65%) 0.7046* C 13 s( 48.22%)p 1.07( 51.74%)d 0.00( 0.04%) 0.0000 0.6943 0.0134 0.0035 0.6069 -0.0150 -0.3848 0.0164 -0.0229 -0.0052 -0.0163 -0.0004 0.0004 0.0073 -0.0099 ( 50.35%) -0.7096* C 14 s( 25.39%)p 2.93( 74.53%)d 0.00( 0.08%) 0.0000 0.5038 0.0118 -0.0005 -0.7364 -0.0036 0.4497 0.0095 0.0240 -0.0078 -0.0212 -0.0015 0.0007 0.0109 -0.0136 81. (0.01768) BD*( 1) C 14- C 15 ( 48.16%) 0.6940* C 14 s( 26.45%)p 2.78( 73.51%)d 0.00( 0.04%) 0.0000 -0.5143 -0.0061 -0.0008 0.1519 -0.0053 0.8127 0.0004 0.2268 0.0116 -0.0086 -0.0028 -0.0087 0.0126 0.0087 ( 51.84%) -0.7200* C 15 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.06%) 0.0000 -0.5290 0.0071 0.0036 -0.1370 -0.0057 -0.8049 -0.0056 -0.2295 0.0059 -0.0060 -0.0017 -0.0107 0.0179 0.0094 82. (0.01670) BD*( 1) C 14- C 19 ( 47.94%) 0.6924* C 14 s( 26.23%)p 2.81( 73.73%)d 0.00( 0.04%) 0.0000 -0.5121 -0.0048 -0.0008 -0.3980 -0.0097 -0.0376 -0.0062 -0.7599 0.0021 -0.0004 -0.0113 -0.0041 -0.0028 -0.0153 ( 52.06%) -0.7215* C 19 s( 27.76%)p 2.60( 72.18%)d 0.00( 0.06%) 0.0000 -0.5268 0.0072 0.0036 0.4043 -0.0051 0.0378 -0.0038 0.7462 0.0083 -0.0007 -0.0175 -0.0018 -0.0051 -0.0155 83. (0.02236) BD*( 1) C 14- H 23 ( 36.29%) 0.6024* C 14 s( 21.97%)p 3.55( 77.95%)d 0.00( 0.08%) 0.0000 -0.4684 0.0168 0.0009 -0.5242 0.0074 -0.3675 0.0065 0.6079 -0.0088 -0.0115 0.0185 0.0172 -0.0019 -0.0062 ( 63.71%) -0.7982* H 23 s(100.00%) -1.0000 -0.0045 84. (0.00479) BD*( 1) C 15- H 16 ( 37.96%) 0.6162* C 15 s( 24.27%)p 3.12( 75.65%)d 0.00( 0.09%) 0.0000 -0.4926 -0.0003 -0.0009 0.3953 -0.0023 0.0354 0.0139 0.7738 -0.0038 -0.0004 -0.0207 -0.0006 -0.0050 -0.0202 ( 62.04%) -0.7876* H 16 s(100.00%) -1.0000 -0.0004 85. (0.00622) BD*( 1) C 15- H 17 ( 38.27%) 0.6186* C 15 s( 23.84%)p 3.19( 76.07%)d 0.00( 0.09%) 0.0000 -0.4883 -0.0016 -0.0010 -0.7548 0.0097 0.4333 0.0116 0.0551 0.0063 0.0210 0.0023 -0.0015 -0.0140 0.0150 ( 61.73%) -0.7857* H 17 s(100.00%) -1.0000 -0.0009 86. (0.00743) BD*( 1) C 15- H 18 ( 38.28%) 0.6187* C 15 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4886 -0.0028 -0.0011 0.5040 0.0004 0.4023 0.0140 -0.5867 0.0100 -0.0131 0.0205 0.0150 -0.0033 -0.0063 ( 61.72%) -0.7856* H 18 s(100.00%) -1.0000 -0.0015 87. (0.00467) BD*( 1) C 19- H 20 ( 37.75%) 0.6144* C 19 s( 24.41%)p 3.09( 75.50%)d 0.00( 0.09%) 0.0000 -0.4941 -0.0004 -0.0009 -0.1645 -0.0056 -0.8249 0.0082 -0.2174 -0.0107 -0.0085 -0.0022 -0.0109 0.0225 0.0123 ( 62.25%) -0.7890* H 20 s(100.00%) -1.0000 -0.0004 88. (0.00736) BD*( 1) C 19- H 21 ( 38.16%) 0.6177* C 19 s( 23.97%)p 3.17( 75.94%)d 0.00( 0.09%) 0.0000 -0.4896 -0.0029 -0.0011 0.4855 -0.0116 0.3614 -0.0053 -0.6267 -0.0120 -0.0128 0.0203 0.0150 -0.0042 -0.0070 ( 61.84%) -0.7864* H 21 s(100.00%) -1.0000 -0.0014 89. (0.00607) BD*( 1) C 19- H 22 ( 38.30%) 0.6189* C 19 s( 23.83%)p 3.19( 76.09%)d 0.00( 0.09%) 0.0000 -0.4881 -0.0015 -0.0010 -0.7566 -0.0024 0.4315 -0.0066 0.0439 -0.0150 0.0224 0.0035 -0.0024 -0.0124 0.0140 ( 61.70%) -0.7855* H 22 s(100.00%) -1.0000 -0.0009 90. (0.00192) RY ( 1) C 1 s( 18.46%)p 2.98( 54.93%)d 1.44( 26.61%) 0.0000 0.0089 0.4249 0.0629 -0.0196 -0.1576 0.0523 -0.7220 0.0005 0.0085 -0.4754 0.0160 0.0152 -0.1760 0.0927 91. (0.00148) RY ( 2) C 1 s( 1.15%)p79.53( 91.26%)d 6.62( 7.59%) 0.0000 0.0232 -0.0575 0.0874 0.0312 0.8711 0.0274 -0.3887 -0.0015 -0.0306 0.1768 -0.0127 -0.0078 0.2044 -0.0516 92. (0.00126) RY ( 3) C 1 s( 0.00%)p 1.00( 1.00%)d98.99( 99.00%) 0.0000 0.0001 0.0012 0.0008 0.0009 0.0039 0.0004 -0.0031 0.0247 0.0968 0.0386 0.0267 0.9938 -0.0047 -0.0115 93. (0.00027) RY ( 4) C 1 s( 8.76%)p 3.89( 34.06%)d 6.53( 57.18%) 0.0000 -0.0004 0.2872 -0.0719 0.0057 -0.3431 0.0208 -0.2862 0.0022 -0.3748 0.6278 -0.0808 0.0158 0.4110 -0.0447 94. (0.00026) RY ( 5) C 1 s( 1.63%)p52.32( 85.25%)d 8.05( 13.12%) 0.0000 -0.0002 0.1236 -0.0318 0.0021 -0.1077 0.0090 -0.1179 -0.0061 0.9093 0.2650 0.1244 -0.1016 0.1855 -0.0275 95. (0.00004) RY ( 6) C 1 s( 13.25%)p 0.16( 2.12%)d 6.38( 84.62%) 96. (0.00001) RY ( 7) C 1 s( 34.80%)p 0.02( 0.76%)d 1.85( 64.44%) 97. (0.00000) RY ( 8) C 1 s( 0.05%)p49.42( 2.29%)d99.99( 97.67%) 98. (0.00000) RY ( 9) C 1 s( 63.62%)p 0.42( 26.57%)d 0.15( 9.81%) 99. (0.00000) RY (10) C 1 s( 58.22%)p 0.04( 2.36%)d 0.68( 39.42%) 100. (0.00264) RY ( 1) O 2 s( 18.86%)p 3.84( 72.35%)d 0.47( 8.79%) 0.0000 0.0128 0.4331 0.0289 0.0011 0.6610 -0.0145 -0.5344 0.0002 -0.0288 -0.2797 0.0044 0.0129 0.0460 0.0858 101. (0.00216) RY ( 2) O 2 s( 0.00%)p 1.00( 97.41%)d 0.03( 2.59%) 0.0000 0.0000 -0.0005 0.0005 0.0003 -0.0484 0.0002 -0.0076 0.0041 -0.9857 0.0040 -0.1400 0.0784 -0.0062 0.0089 102. (0.00055) RY ( 3) O 2 s( 9.19%)p 7.83( 72.02%)d 2.04( 18.79%) 0.0000 0.0042 0.3032 0.0009 0.0084 0.3794 0.0014 0.7586 -0.0004 -0.0249 -0.1380 0.0206 0.0054 -0.4093 0.0298 103. (0.00020) RY ( 4) O 2 s( 0.03%)p 4.41( 0.11%)d99.99( 99.86%) 0.0000 -0.0001 0.0161 -0.0004 0.0004 -0.0104 0.0003 -0.0008 0.0052 0.0318 -0.0346 -0.6427 -0.7620 -0.0279 0.0540 104. (0.00012) RY ( 5) O 2 s( 70.28%)p 0.38( 26.82%)d 0.04( 2.91%) 0.0000 -0.0058 0.8176 -0.1852 -0.0006 -0.5157 0.0045 -0.0398 0.0001 0.0247 0.0564 -0.0002 0.0111 0.0212 -0.1591 105. (0.00005) RY ( 6) O 2 s( 24.85%)p 0.57( 14.26%)d 2.45( 60.90%) 106. (0.00002) RY ( 7) O 2 s( 45.15%)p 0.09( 4.10%)d 1.12( 50.75%) 107. (0.00001) RY ( 8) O 2 s( 0.02%)p99.99( 2.60%)d99.99( 97.38%) 108. (0.00001) RY ( 9) O 2 s( 11.21%)p 0.74( 8.29%)d 7.18( 80.50%) 109. (0.00000) RY (10) O 2 s( 20.46%)p 0.12( 2.46%)d 3.77( 77.07%) 110. (0.00601) RY ( 1) C 3 s( 2.12%)p44.54( 94.64%)d 1.52( 3.23%) 0.0000 0.0421 0.1167 0.0765 -0.0277 0.9483 0.0125 -0.2118 0.0005 -0.0369 -0.0035 -0.0081 -0.0014 0.1790 -0.0149 111. (0.00414) RY ( 2) C 3 s( 0.07%)p99.99( 84.89%)d99.99( 15.03%) 0.0000 0.0090 0.0228 -0.0101 0.0123 0.1280 0.0167 0.9121 -0.0004 -0.0111 -0.0505 -0.0233 0.0067 0.3817 -0.0387 112. (0.00198) RY ( 3) C 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.59%) 0.0000 0.0000 0.0034 -0.0001 0.0007 0.0020 0.0000 -0.0024 0.0204 0.0601 -0.0174 -0.9669 -0.2313 -0.0433 0.0732 113. (0.00144) RY ( 4) C 3 s( 45.33%)p 0.04( 1.70%)d 1.17( 52.97%) 0.0000 0.0007 0.6713 0.0508 -0.0365 -0.1112 -0.0031 -0.0571 0.0018 0.0013 -0.7168 0.0130 0.0337 0.0526 0.1086 114. (0.00080) RY ( 5) C 3 s( 0.00%)p 1.00( 1.08%)d91.39( 98.92%) 0.0000 0.0002 0.0023 0.0010 0.0002 -0.0012 0.0000 -0.0024 0.0087 -0.1036 0.0422 -0.2367 0.9648 -0.0224 0.0025 115. (0.00039) RY ( 6) C 3 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0001 0.0055 -0.0031 -0.0006 -0.0410 -0.0003 -0.0063 -0.0136 -0.9918 0.0047 -0.0342 -0.1151 0.0006 0.0046 116. (0.00021) RY ( 7) C 3 s( 43.53%)p 0.14( 6.25%)d 1.15( 50.22%) 0.0000 0.0152 0.5437 -0.3734 -0.0140 0.1162 -0.0158 0.2204 0.0009 0.0020 0.4352 0.0364 -0.0229 -0.5293 0.1754 117. (0.00012) RY ( 8) C 3 s( 42.56%)p 0.21( 8.99%)d 1.14( 48.45%) 0.0000 0.0110 -0.1898 0.6241 -0.0162 0.1534 -0.0123 0.2564 0.0006 -0.0136 -0.2188 0.0340 0.0017 -0.6588 0.0382 118. (0.00003) RY ( 9) C 3 s( 58.66%)p 0.05( 3.13%)d 0.65( 38.21%) 119. (0.00000) RY (10) C 3 s( 7.93%)p 0.06( 0.48%)d11.54( 91.58%) 120. (0.00494) RY ( 1) C 4 s( 0.07%)p99.99( 95.20%)d64.35( 4.73%) 0.0000 -0.0134 0.0102 0.0212 -0.0140 -0.9511 0.0282 0.2126 0.0012 0.0335 0.1993 0.0020 -0.0100 -0.0828 0.0237 121. (0.00259) RY ( 2) C 4 s( 0.19%)p99.99( 96.64%)d16.32( 3.17%) 0.0000 0.0112 0.0421 -0.0064 0.0279 -0.2433 0.0209 -0.9517 -0.0007 0.0159 -0.0830 -0.0090 0.0025 0.1564 -0.0153 122. (0.00064) RY ( 3) C 4 s( 0.00%)p 1.00( 64.11%)d 0.56( 35.89%) 0.0000 0.0000 0.0008 0.0003 0.0008 0.0307 0.0001 0.0071 0.0145 0.8000 -0.0266 -0.2420 -0.5467 -0.0073 0.0257 123. (0.00042) RY ( 4) C 4 s( 0.12%)p99.99( 32.05%)d99.99( 67.82%) 0.0000 0.0001 0.0342 0.0071 0.0006 -0.0188 -0.0004 -0.0004 0.0020 -0.5658 -0.0340 -0.6021 -0.5581 -0.0215 0.0519 124. (0.00027) RY ( 5) C 4 s( 98.75%)p 0.00( 0.26%)d 0.01( 0.99%) 0.0000 0.0020 0.9643 0.2401 0.0172 0.0088 -0.0080 0.0425 -0.0004 0.0189 -0.0886 0.0216 0.0249 -0.0285 -0.0102 125. (0.00011) RY ( 6) C 4 s( 4.35%)p 0.57( 2.47%)d21.41( 93.18%) 0.0000 -0.0033 -0.0202 0.2076 -0.0130 -0.0252 -0.0261 0.1524 0.0008 0.0009 0.0921 -0.0380 0.0037 0.9591 0.0446 126. (0.00005) RY ( 7) C 4 s( 90.18%)p 0.00( 0.10%)d 0.11( 9.72%) 127. (0.00002) RY ( 8) C 4 s( 0.00%)p 1.00( 3.84%)d25.01( 96.15%) 128. (0.00001) RY ( 9) C 4 s( 4.78%)p 1.07( 5.10%)d18.87( 90.12%) 129. (0.00000) RY (10) C 4 s( 1.62%)p 0.24( 0.39%)d60.46( 97.99%) 130. (0.00534) RY ( 1) C 5 s( 0.05%)p99.99( 94.87%)d93.87( 5.07%) 0.0000 -0.0137 0.0097 0.0161 0.0028 0.3017 0.0284 0.9255 -0.0010 -0.0207 -0.0383 -0.0100 0.0039 0.2207 0.0215 131. (0.00304) RY ( 2) C 5 s( 0.12%)p99.99( 97.99%)d16.16( 1.89%) 0.0000 -0.0134 0.0199 0.0244 0.0286 -0.9466 0.0069 0.2862 -0.0003 0.0329 -0.1174 -0.0016 0.0061 0.0709 0.0060 132. (0.00083) RY ( 3) C 5 s( 0.02%)p99.99( 25.71%)d99.99( 74.27%) 0.0000 0.0001 0.0150 0.0032 -0.0008 -0.0194 -0.0006 -0.0064 -0.0156 -0.5064 -0.0028 -0.8514 0.1114 -0.0421 0.0600 133. (0.00029) RY ( 4) C 5 s( 0.04%)p99.99( 65.16%)d99.99( 34.80%) 0.0000 0.0001 0.0200 0.0057 -0.0005 0.0308 -0.0003 0.0065 -0.0061 0.8066 -0.0204 -0.5133 -0.2861 -0.0209 0.0419 134. (0.00017) RY ( 5) C 5 s( 86.67%)p 0.01( 0.44%)d 0.15( 12.89%) 0.0000 0.0058 0.8574 0.3627 -0.0170 0.0539 -0.0126 -0.0298 0.0009 -0.0118 -0.3381 0.0356 0.0172 -0.0775 0.0839 135. (0.00011) RY ( 6) C 5 s( 14.58%)p 0.05( 0.73%)d 5.81( 84.69%) 0.0000 -0.0021 0.2666 0.2733 0.0238 -0.0809 -0.0056 0.0129 -0.0009 0.0020 0.9000 -0.0132 -0.0375 0.1849 -0.0342 136. (0.00003) RY ( 7) C 5 s( 64.29%)p 0.02( 1.61%)d 0.53( 34.10%) 137. (0.00003) RY ( 8) C 5 s( 29.59%)p 0.15( 4.36%)d 2.23( 66.05%) 138. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 9.18%)d 9.89( 90.82%) 139. (0.00001) RY (10) C 5 s( 4.71%)p 0.03( 0.12%)d20.18( 95.16%) 140. (0.00509) RY ( 1) C 6 s( 3.40%)p27.97( 95.22%)d 0.40( 1.38%) 0.0000 -0.0011 0.1845 0.0008 0.0053 -0.2281 -0.0166 0.9486 -0.0003 0.0041 0.0534 0.0062 -0.0057 -0.1039 0.0078 141. (0.00466) RY ( 2) C 6 s( 0.45%)p99.99( 92.39%)d15.78( 7.16%) 0.0000 -0.0018 0.0668 0.0082 0.0179 0.9379 0.0123 0.2062 -0.0018 -0.0363 -0.2089 0.0106 0.0099 -0.1657 0.0167 142. (0.00067) RY ( 3) C 6 s( 0.00%)p 1.00( 81.67%)d 0.22( 18.33%) 0.0000 0.0001 0.0061 0.0010 -0.0003 -0.0345 -0.0001 -0.0069 -0.0097 -0.9030 -0.0222 0.0806 -0.4199 0.0042 0.0007 143. (0.00062) RY ( 4) C 6 s( 0.03%)p99.99( 17.67%)d99.99( 82.30%) 0.0000 0.0001 0.0186 -0.0012 0.0001 -0.0181 -0.0001 -0.0030 0.0076 -0.4198 0.0331 -0.3522 0.8350 -0.0202 0.0132 144. (0.00055) RY ( 5) C 6 s( 79.62%)p 0.02( 1.52%)d 0.24( 18.87%) 0.0000 0.0050 0.8897 -0.0675 -0.0069 -0.0022 -0.0126 -0.1215 0.0002 0.0143 -0.1633 -0.0220 -0.0074 0.3970 0.0618 145. (0.00027) RY ( 6) C 6 s( 0.01%)p 1.00( 0.66%)d99.99( 99.33%) 0.0000 0.0001 0.0054 -0.0052 0.0003 -0.0025 -0.0006 0.0018 0.0068 -0.0811 0.0128 0.9272 0.3523 0.0650 -0.0716 146. (0.00016) RY ( 7) C 6 s( 17.55%)p 0.17( 2.95%)d 4.53( 79.50%) 0.0000 0.0033 0.3557 -0.2213 -0.0120 0.0295 0.0170 -0.1679 0.0005 0.0016 0.5980 0.0520 -0.0265 -0.6520 0.0941 147. (0.00007) RY ( 8) C 6 s( 65.55%)p 0.05( 3.20%)d 0.48( 31.25%) 148. (0.00003) RY ( 9) C 6 s( 30.37%)p 0.16( 4.81%)d 2.13( 64.82%) 149. (0.00000) RY (10) C 6 s( 3.05%)p 0.01( 0.03%)d31.73( 96.91%) 150. (0.00440) RY ( 1) C 7 s( 0.07%)p99.99( 92.98%)d99.99( 6.95%) 0.0000 -0.0156 0.0102 0.0185 0.0281 0.7195 -0.0120 -0.6408 -0.0013 -0.0233 0.2434 0.0021 -0.0126 -0.0973 0.0253 151. (0.00183) RY ( 2) C 7 s( 0.33%)p99.99( 97.26%)d 7.34( 2.41%) 0.0000 0.0114 0.0555 -0.0081 -0.0146 0.6470 -0.0225 0.7432 0.0003 -0.0299 0.0893 -0.0143 -0.0134 0.1250 0.0097 152. (0.00080) RY ( 3) C 7 s( 0.01%)p26.06( 0.38%)d99.99( 99.61%) 0.0000 -0.0001 0.0117 0.0028 0.0002 -0.0122 0.0005 -0.0098 0.0116 -0.0582 -0.0470 -0.5875 -0.8033 -0.0217 0.0546 153. (0.00043) RY ( 4) C 7 s( 0.01%)p 1.00( 91.66%)d 0.09( 8.34%) 0.0000 0.0000 0.0069 0.0024 0.0001 0.0359 0.0000 0.0055 0.0007 0.9567 0.0014 -0.2608 0.1222 -0.0119 0.0168 154. (0.00022) RY ( 5) C 7 s( 83.13%)p 0.00( 0.21%)d 0.20( 16.66%) 0.0000 0.0036 0.8872 0.2102 -0.0212 -0.0242 -0.0067 0.0316 0.0007 -0.0055 -0.0584 0.0262 0.0099 -0.4028 0.0112 155. (0.00008) RY ( 6) C 7 s( 27.91%)p 0.07( 1.85%)d 2.52( 70.24%) 156. (0.00004) RY ( 7) C 7 s( 75.68%)p 0.02( 1.64%)d 0.30( 22.67%) 157. (0.00002) RY ( 8) C 7 s( 11.83%)p 0.52( 6.11%)d 6.93( 82.06%) 158. (0.00001) RY ( 9) C 7 s( 0.00%)p 1.00( 8.02%)d11.46( 91.97%) 159. (0.00001) RY (10) C 7 s( 1.11%)p 0.04( 0.05%)d89.44( 98.85%) 160. (0.00395) RY ( 1) C 8 s( 0.12%)p99.99( 92.84%)d58.63( 7.04%) 0.0000 -0.0166 -0.0111 0.0283 -0.0068 0.0504 -0.0230 -0.9619 0.0005 0.0052 -0.1087 -0.0093 0.0072 0.2403 0.0269 161. (0.00212) RY ( 2) C 8 s( 0.14%)p99.99( 98.56%)d 9.50( 1.30%) 0.0000 0.0100 0.0319 0.0158 0.0289 -0.9902 -0.0116 -0.0576 -0.0004 0.0292 0.1106 -0.0062 -0.0051 0.0257 0.0081 162. (0.00074) RY ( 3) C 8 s( 0.01%)p 1.00( 87.06%)d 0.15( 12.94%) 0.0000 0.0000 0.0076 0.0008 -0.0006 -0.0256 0.0002 -0.0061 -0.0109 -0.9326 -0.0117 -0.3228 -0.1554 -0.0148 0.0255 163. (0.00050) RY ( 4) C 8 s( 0.04%)p99.99( 8.87%)d99.99( 91.09%) 0.0000 0.0000 0.0193 0.0040 -0.0001 0.0131 0.0004 0.0030 -0.0064 0.2974 -0.0037 -0.9353 0.1723 -0.0469 0.0646 164. (0.00024) RY ( 5) C 8 s( 87.52%)p 0.00( 0.08%)d 0.14( 12.40%) 0.0000 0.0025 0.8898 0.2888 0.0138 -0.0024 0.0156 -0.0200 -0.0004 0.0024 -0.2855 0.0343 0.0055 -0.2014 0.0260 165. (0.00008) RY ( 6) C 8 s( 28.63%)p 0.05( 1.53%)d 2.44( 69.85%) 166. (0.00005) RY ( 7) C 8 s( 30.96%)p 0.10( 3.02%)d 2.13( 66.02%) 167. (0.00002) RY ( 8) C 8 s( 4.02%)p 1.02( 4.11%)d22.85( 91.87%) 168. (0.00002) RY ( 9) C 8 s( 46.74%)p 0.09( 4.06%)d 1.05( 49.20%) 169. (0.00000) RY (10) C 8 s( 1.93%)p 0.01( 0.03%)d50.84( 98.05%) 170. (0.00077) RY ( 1) H 9 s(100.00%) -0.0010 1.0000 171. (0.00112) RY ( 1) H 10 s(100.00%) -0.0024 1.0000 172. (0.01392) RY ( 1) C 11 s( 14.67%)p 5.80( 85.13%)d 0.01( 0.20%) 0.0000 0.0562 0.3777 -0.0291 0.0150 -0.0049 0.0529 -0.9210 -0.0010 0.0072 0.0074 0.0005 -0.0011 -0.0407 -0.0156 173. (0.00442) RY ( 2) C 11 s( 3.50%)p13.87( 48.56%)d13.69( 47.93%) 0.0000 0.0091 0.1869 0.0006 0.0192 -0.6917 0.0083 0.0793 -0.0007 0.0225 0.6678 -0.0099 -0.0233 0.1811 -0.0013 174. (0.00277) RY ( 3) C 11 s( 18.29%)p 1.84( 33.70%)d 2.63( 48.01%) 0.0000 0.0016 0.4245 -0.0514 -0.0191 -0.5514 0.0186 0.1792 0.0005 0.0111 -0.6832 0.0077 0.0391 -0.0983 -0.0459 175. (0.00214) RY ( 4) C 11 s( 0.02%)p99.99( 17.33%)d99.99( 82.64%) 0.0000 -0.0001 0.0156 -0.0003 0.0022 0.0097 0.0008 0.0098 0.0505 0.4130 -0.0432 -0.1177 -0.9002 0.0019 0.0182 176. (0.00070) RY ( 5) C 11 s( 8.59%)p 0.67( 5.74%)d 9.97( 85.67%) 0.0000 0.0033 0.2883 -0.0530 0.0049 0.2214 0.0400 0.0789 -0.0010 -0.0220 -0.1090 -0.0785 0.0165 0.9143 0.0491 177. (0.00056) RY ( 6) C 11 s( 0.04%)p63.17( 2.68%)d99.99( 97.28%) 0.0000 -0.0012 0.0184 0.0091 0.0003 -0.0008 -0.0016 0.0085 0.0004 -0.1634 0.0123 -0.9776 0.0539 -0.0968 0.0680 178. (0.00035) RY ( 7) C 11 s( 55.71%)p 0.47( 26.37%)d 0.32( 17.92%) 0.0000 -0.0256 0.7403 0.0920 0.0122 0.4053 0.0020 0.3150 -0.0015 -0.0094 0.2605 0.0454 -0.0050 -0.3129 -0.1063 179. (0.00014) RY ( 8) C 11 s( 92.55%)p 0.01( 0.49%)d 0.08( 6.96%) 0.0000 0.0097 0.0018 0.9620 0.0033 -0.0518 0.0101 -0.0354 -0.0003 -0.0295 -0.0634 0.0246 -0.0098 0.0509 0.2496 180. (0.00010) RY ( 9) C 11 s( 0.10%)p99.99( 80.07%)d99.99( 19.83%) 181. (0.00001) RY (10) C 11 s( 6.74%)p 0.02( 0.17%)d13.80( 93.09%) 182. (0.00367) RY ( 1) C 12 s( 34.29%)p 1.88( 64.59%)d 0.03( 1.12%) 0.0000 -0.0023 0.5838 -0.0449 0.0199 0.2582 0.0016 0.7608 -0.0014 0.0086 -0.0817 0.0021 0.0050 -0.0619 0.0260 183. (0.00274) RY ( 2) C 12 s( 43.64%)p 1.24( 53.92%)d 0.06( 2.44%) 0.0000 0.0238 0.6601 0.0107 0.0142 -0.6844 0.0064 -0.2563 -0.0011 0.0697 0.0588 -0.0140 0.0018 0.1434 -0.0139 184. (0.00126) RY ( 3) C 12 s( 18.07%)p 3.91( 70.68%)d 0.62( 11.25%) 0.0000 -0.0191 0.4163 -0.0838 0.0072 0.6621 -0.0190 -0.5161 -0.0007 -0.0398 0.0747 -0.0136 0.0025 0.3235 0.0463 185. (0.00050) RY ( 4) C 12 s( 0.07%)p99.99( 47.44%)d99.99( 52.49%) 0.0000 0.0006 0.0262 -0.0029 0.0002 -0.0529 -0.0001 0.0098 -0.0076 -0.6866 -0.0148 0.5304 -0.4906 0.0393 -0.0327 186. (0.00010) RY ( 5) C 12 s( 39.77%)p 0.19( 7.53%)d 1.33( 52.70%) 187. (0.00008) RY ( 6) C 12 s( 0.96%)p40.40( 38.97%)d62.26( 60.06%) 188. (0.00007) RY ( 7) C 12 s( 59.34%)p 0.12( 7.05%)d 0.57( 33.61%) 189. (0.00001) RY ( 8) C 12 s( 0.01%)p99.99( 8.59%)d99.99( 91.39%) 190. (0.00001) RY ( 9) C 12 s( 3.75%)p 0.28( 1.06%)d25.37( 95.19%) 191. (0.00000) RY (10) C 12 s( 0.21%)p 1.22( 0.26%)d99.99( 99.53%) 192. (0.00432) RY ( 1) C 13 s( 71.12%)p 0.38( 27.34%)d 0.02( 1.55%) 0.0000 0.0105 0.8430 -0.0202 -0.0127 0.4907 0.0156 0.0649 -0.0026 -0.1670 0.0192 -0.0607 0.0080 0.1062 -0.0073 193. (0.00349) RY ( 2) C 13 s( 3.70%)p22.96( 84.86%)d 3.10( 11.45%) 0.0000 0.0048 0.1920 -0.0085 -0.0068 -0.3273 -0.0079 -0.7521 -0.0043 -0.4192 -0.1173 -0.1220 0.1048 -0.2717 -0.0318 194. (0.00269) RY ( 3) C 13 s( 0.99%)p86.75( 85.93%)d13.21( 13.08%) 0.0000 0.0146 0.0979 0.0108 0.0011 0.2183 -0.0074 -0.5048 0.0061 0.7461 -0.0858 0.3153 -0.1204 -0.0975 -0.0084 195. (0.00099) RY ( 4) C 13 s( 23.80%)p 2.97( 70.72%)d 0.23( 5.48%) 0.0000 -0.0166 0.4818 -0.0746 -0.0099 -0.7353 0.0108 0.3158 0.0012 0.2581 -0.0833 0.1745 -0.0690 -0.1106 -0.0201 196. (0.00004) RY ( 5) C 13 s( 82.25%)p 0.03( 2.84%)d 0.18( 14.91%) 197. (0.00004) RY ( 6) C 13 s( 15.92%)p 0.81( 12.84%)d 4.47( 71.23%) 198. (0.00002) RY ( 7) C 13 s( 1.70%)p 7.90( 13.46%)d49.77( 84.83%) 199. (0.00001) RY ( 8) C 13 s( 0.01%)p 1.00( 0.99%)d99.99( 99.01%) 200. (0.00001) RY ( 9) C 13 s( 0.18%)p 2.37( 0.42%)d99.99( 99.40%) 201. (0.00001) RY (10) C 13 s( 0.44%)p 1.71( 0.76%)d99.99( 98.80%) 202. (0.00220) RY ( 1) C 14 s( 7.48%)p 9.65( 72.20%)d 2.71( 20.32%) 0.0000 -0.0068 0.2720 -0.0284 0.0216 0.5513 0.0157 0.2817 -0.0238 -0.5809 -0.1901 0.3061 0.2464 -0.0566 -0.0972 203. (0.00150) RY ( 2) C 14 s( 23.67%)p 2.78( 65.89%)d 0.44( 10.44%) 0.0000 -0.0033 0.4861 -0.0197 0.0081 -0.6334 0.0021 0.4730 -0.0057 -0.1841 0.2536 0.0267 0.1293 0.0259 0.1484 204. (0.00086) RY ( 3) C 14 s( 0.00%)p 1.00( 87.15%)d 0.15( 12.85%) 0.0000 -0.0006 -0.0044 0.0046 0.0005 -0.3107 -0.0015 -0.6318 0.0016 -0.6130 -0.1353 0.1019 -0.1211 0.1805 0.2293 205. (0.00055) RY ( 4) C 14 s( 34.37%)p 0.17( 5.74%)d 1.74( 59.89%) 0.0000 -0.0008 0.5862 -0.0099 0.0144 -0.0103 -0.0079 -0.0923 -0.0025 0.2202 -0.3771 0.1640 -0.6046 -0.0421 -0.2500 206. (0.00053) RY ( 5) C 14 s( 1.77%)p 1.50( 2.66%)d53.87( 95.57%) 0.0000 -0.0003 0.1330 0.0078 0.0058 -0.0991 0.0056 -0.1117 0.0056 -0.0648 -0.3811 -0.5025 0.2461 -0.7019 0.0680 207. (0.00027) RY ( 6) C 14 s( 6.54%)p 0.15( 0.95%)d14.16( 92.52%) 0.0000 -0.0029 0.2545 -0.0242 0.0145 0.0797 -0.0121 -0.0491 0.0019 0.0191 -0.2100 -0.5846 0.2721 0.6510 -0.2038 208. (0.00014) RY ( 7) C 14 s( 0.22%)p44.91( 9.94%)d99.99( 89.84%) 0.0000 0.0000 0.0321 0.0344 0.0084 -0.1057 0.0136 -0.2309 0.0146 -0.1855 0.4411 -0.0445 0.0626 -0.1889 -0.8138 209. (0.00007) RY ( 8) C 14 s( 53.61%)p 0.37( 19.85%)d 0.49( 26.53%) 210. (0.00001) RY ( 9) C 14 s( 27.43%)p 0.74( 20.27%)d 1.91( 52.30%) 211. (0.00000) RY (10) C 14 s( 44.86%)p 0.35( 15.63%)d 0.88( 39.50%) 212. (0.00218) RY ( 1) C 15 s( 2.59%)p33.91( 87.98%)d 3.63( 9.42%) 0.0000 -0.0059 0.1610 -0.0011 -0.0066 -0.3315 0.0059 0.1251 -0.0169 -0.8683 -0.0407 -0.1546 -0.1965 -0.0820 -0.1527 213. (0.00145) RY ( 2) C 15 s( 0.41%)p99.99( 87.45%)d29.28( 12.14%) 0.0000 -0.0038 0.0643 -0.0001 0.0150 0.8711 -0.0050 -0.1016 -0.0065 -0.3241 0.3178 -0.0124 -0.1370 0.0295 0.0242 214. (0.00032) RY ( 3) C 15 s( 69.85%)p 0.29( 20.58%)d 0.14( 9.58%) 0.0000 -0.0052 0.8330 -0.0679 0.0058 -0.1214 0.0073 -0.4333 0.0059 0.0560 0.1782 0.1126 0.2108 -0.0528 0.0641 215. (0.00011) RY ( 4) C 15 s( 21.50%)p 2.15( 46.14%)d 1.51( 32.37%) 0.0000 0.0115 0.3999 -0.2343 -0.0156 0.2892 -0.0119 0.6100 0.0013 0.0727 -0.5021 -0.0060 0.1822 -0.1372 -0.1396 216. (0.00004) RY ( 5) C 15 s( 1.34%)p24.93( 33.50%)d48.49( 65.15%) 217. (0.00001) RY ( 6) C 15 s( 0.94%)p 2.77( 2.61%)d99.99( 96.45%) 218. (0.00000) RY ( 7) C 15 s( 9.02%)p 0.40( 3.62%)d 9.69( 87.36%) 219. (0.00000) RY ( 8) C 15 s( 1.75%)p 3.75( 6.56%)d52.32( 91.68%) 220. (0.00000) RY ( 9) C 15 s( 2.52%)p 2.25( 5.68%)d36.42( 91.80%) 221. (0.00000) RY (10) C 15 s( 90.10%)p 0.07( 6.16%)d 0.04( 3.74%) 222. (0.00077) RY ( 1) H 16 s(100.00%) -0.0004 1.0000 223. (0.00092) RY ( 1) H 17 s(100.00%) -0.0009 1.0000 224. (0.00121) RY ( 1) H 18 s(100.00%) -0.0015 1.0000 225. (0.00220) RY ( 1) C 19 s( 2.62%)p33.57( 87.96%)d 3.60( 9.42%) 0.0000 -0.0064 0.1617 -0.0013 0.0033 0.2556 0.0190 0.9021 -0.0024 0.0131 -0.1098 -0.0657 -0.2499 0.0764 0.0978 226. (0.00135) RY ( 2) C 19 s( 0.19%)p99.99( 85.58%)d73.25( 14.22%) 0.0000 -0.0033 0.0439 0.0001 0.0167 0.8005 -0.0048 -0.2344 -0.0033 -0.3998 0.1430 -0.1988 0.0192 -0.1495 0.2441 227. (0.00032) RY ( 3) C 19 s( 68.72%)p 0.33( 22.39%)d 0.13( 8.89%) 0.0000 -0.0057 0.8263 -0.0658 -0.0029 0.1026 -0.0053 -0.1102 -0.0094 0.4485 0.1417 0.1125 0.2053 -0.0396 0.1116 228. (0.00011) RY ( 4) C 19 s( 23.07%)p 2.26( 52.24%)d 1.07( 24.69%) 0.0000 0.0126 0.4172 -0.2376 -0.0039 -0.1526 0.0011 -0.0176 0.0188 -0.7060 -0.2017 0.3410 -0.0279 0.1758 -0.2413 229. (0.00002) RY ( 5) C 19 s( 0.76%)p32.77( 24.80%)d98.36( 74.44%) 230. (0.00001) RY ( 6) C 19 s( 1.54%)p 1.59( 2.44%)d62.29( 96.01%) 231. (0.00000) RY ( 7) C 19 s( 9.44%)p 0.79( 7.41%)d 8.81( 83.15%) 232. (0.00000) RY ( 8) C 19 s( 0.47%)p11.72( 5.52%)d99.99( 94.01%) 233. (0.00000) RY ( 9) C 19 s( 3.69%)p 1.55( 5.73%)d24.58( 90.59%) 234. (0.00000) RY (10) C 19 s( 89.53%)p 0.07( 6.21%)d 0.05( 4.25%) 235. (0.00072) RY ( 1) H 20 s(100.00%) -0.0004 1.0000 236. (0.00112) RY ( 1) H 21 s(100.00%) -0.0014 1.0000 237. (0.00093) RY ( 1) H 22 s(100.00%) -0.0009 1.0000 238. (0.00198) RY ( 1) H 23 s(100.00%) -0.0045 1.0000 239. (0.00185) RY ( 1) O 24 s( 0.16%)p99.99( 99.01%)d 5.14( 0.83%) 0.0000 0.0013 0.0250 0.0313 -0.0080 0.9860 -0.0012 -0.1213 -0.0001 -0.0557 0.0873 -0.0012 -0.0044 0.0248 0.0047 240. (0.00064) RY ( 2) O 24 s( 0.01%)p 1.00( 97.24%)d 0.03( 2.76%) 0.0000 0.0001 0.0073 0.0004 -0.0009 -0.0563 -0.0003 -0.0060 -0.0218 -0.9842 -0.0109 -0.0219 -0.1641 0.0008 0.0036 241. (0.00016) RY ( 3) O 24 s( 63.01%)p 0.47( 29.69%)d 0.12( 7.30%) 0.0000 0.0099 0.7905 -0.0721 0.0063 -0.0992 -0.0271 -0.5348 0.0001 0.0141 0.1278 0.0058 -0.0007 0.1751 0.1611 242. (0.00006) RY ( 4) O 24 s( 13.08%)p 2.52( 32.95%)d 4.13( 53.97%) 243. (0.00004) RY ( 5) O 24 s( 34.41%)p 0.24( 8.13%)d 1.67( 57.46%) 244. (0.00002) RY ( 6) O 24 s( 50.25%)p 0.34( 17.19%)d 0.65( 32.56%) 245. (0.00002) RY ( 7) O 24 s( 12.98%)p 0.36( 4.67%)d 6.34( 82.35%) 246. (0.00001) RY ( 8) O 24 s( 5.95%)p 0.22( 1.34%)d15.58( 92.71%) 247. (0.00000) RY ( 9) O 24 s( 20.14%)p 0.37( 7.53%)d 3.59( 72.34%) 248. (0.00000) RY (10) O 24 s( 0.03%)p99.99( 3.02%)d99.99( 96.95%) 249. (0.00169) RY ( 1) H 25 s(100.00%) -0.0034 1.0000 250. (0.00111) RY ( 1) H 26 s(100.00%) -0.0017 1.0000 251. (0.00047) RY ( 1) H 27 s(100.00%) -0.0008 1.0000 252. (0.00172) RY ( 1) H 28 s(100.00%) -0.0044 1.0000 253. (0.00172) RY ( 1) H 29 s(100.00%) -0.0044 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 16. LP ( 1) O 2 -- -- 88.4 141.6 -- -- -- -- 17. LP ( 2) O 2 -- -- 177.9 195.4 -- -- -- -- 18. LP ( 1) O 24 -- -- 90.9 77.9 -- -- -- -- 19. LP ( 2) O 24 -- -- 87.6 173.3 -- -- -- -- 20. BD ( 1) C 1- O 2 90.7 81.5 90.7 80.1 1.4 -- -- -- 22. BD ( 1) C 1- H 28 145.9 309.4 146.9 311.5 1.5 -- -- -- 23. BD ( 1) C 1- H 29 36.7 314.8 35.8 316.9 1.5 -- -- -- 24. BD ( 1) O 2- C 3 92.4 20.1 92.4 18.7 1.4 87.6 202.0 1.9 25. BD ( 1) C 3- C 4 90.7 84.5 90.6 87.6 3.0 89.2 263.2 1.3 26. BD ( 1) C 3- C 8 91.6 324.6 91.5 320.7 4.0 88.3 146.8 2.2 27. BD ( 2) C 3- C 8 91.6 324.6 178.3 205.2 89.2 2.3 28.4 89.4 28. BD ( 1) C 4- C 5 92.4 24.6 92.3 26.0 1.4 87.6 203.1 1.5 29. BD ( 2) C 4- C 5 92.4 24.6 178.2 199.6 89.4 1.8 359.1 89.2 31. BD ( 1) C 5- C 6 91.7 325.3 -- -- -- 88.4 143.8 1.5 33. BD ( 1) C 6- C 7 89.2 264.1 89.3 265.9 1.8 -- -- -- 34. BD ( 2) C 6- C 7 89.2 264.1 177.3 202.5 89.5 177.5 176.3 89.3 36. BD ( 1) C 7- C 8 87.6 205.2 87.6 206.4 1.2 -- -- -- 39. BD ( 1) C 11- C 12 91.8 324.3 91.8 326.4 2.1 88.2 145.7 1.4 41. BD ( 2) C 11- O 24 90.6 84.4 177.4 149.1 88.3 2.4 354.6 89.4 42. BD ( 1) C 12- C 13 92.1 327.8 92.0 326.8 1.0 88.1 149.9 2.1 43. BD ( 2) C 12- C 13 92.1 327.8 91.9 54.9 87.0 91.5 60.1 87.7 44. BD ( 3) C 12- C 13 92.1 327.8 3.2 0.7 89.4 2.2 26.6 89.0 45. BD ( 1) C 13- C 14 91.4 328.0 92.2 328.6 1.0 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 16. LP ( 1) O 2 56. BD*( 1) C 1- H 27 2.01 0.93 0.039 16. LP ( 1) O 2 57. BD*( 1) C 1- H 28 1.13 0.91 0.029 16. LP ( 1) O 2 58. BD*( 1) C 1- H 29 1.13 0.91 0.029 16. LP ( 1) O 2 60. BD*( 1) C 3- C 4 1.01 1.03 0.029 16. LP ( 1) O 2 61. BD*( 1) C 3- C 8 7.15 1.04 0.077 16. LP ( 1) O 2 90. RY ( 1) C 1 1.62 1.54 0.045 16. LP ( 1) O 2 110. RY ( 1) C 3 2.36 1.47 0.053 16. LP ( 1) O 2 111. RY ( 2) C 3 0.61 1.72 0.029 16. LP ( 1) O 2 113. RY ( 4) C 3 0.56 2.39 0.033 17. LP ( 2) O 2 57. BD*( 1) C 1- H 28 5.72 0.74 0.058 17. LP ( 2) O 2 58. BD*( 1) C 1- H 29 5.73 0.74 0.058 17. LP ( 2) O 2 62. BD*( 2) C 3- C 8 36.62 0.34 0.099 17. LP ( 2) O 2 92. RY ( 3) C 1 1.36 2.31 0.050 17. LP ( 2) O 2 112. RY ( 3) C 3 2.20 2.30 0.063 18. LP ( 1) O 24 70. BD*( 1) C 6- C 11 2.21 1.00 0.042 18. LP ( 1) O 24 74. BD*( 1) C 11- C 12 0.91 1.03 0.027 18. LP ( 1) O 24 172. RY ( 1) C 11 9.93 1.39 0.105 19. LP ( 2) O 24 70. BD*( 1) C 6- C 11 18.20 0.70 0.101 19. LP ( 2) O 24 74. BD*( 1) C 11- C 12 21.98 0.73 0.113 19. LP ( 2) O 24 78. BD*( 2) C 12- C 13 1.14 0.38 0.019 19. LP ( 2) O 24 173. RY ( 2) C 11 1.95 1.94 0.055 19. LP ( 2) O 24 174. RY ( 3) C 11 1.85 2.28 0.058 20. BD ( 1) C 1- O 2 60. BD*( 1) C 3- C 4 2.63 1.29 0.052 20. BD ( 1) C 1- O 2 110. RY ( 1) C 3 0.64 1.72 0.030 20. BD ( 1) C 1- O 2 111. RY ( 2) C 3 1.70 1.97 0.052 21. BD ( 1) C 1- H 27 59. BD*( 1) O 2- C 3 2.87 0.88 0.045 21. BD ( 1) C 1- H 27 100. RY ( 1) O 2 0.72 1.65 0.031 22. BD ( 1) C 1- H 28 101. RY ( 2) O 2 0.62 1.56 0.028 23. BD ( 1) C 1- H 29 101. RY ( 2) O 2 0.62 1.56 0.028 24. BD ( 1) O 2- C 3 56. BD*( 1) C 1- H 27 0.61 1.25 0.025 24. BD ( 1) O 2- C 3 63. BD*( 1) C 4- C 5 1.13 1.41 0.036 24. BD ( 1) O 2- C 3 71. BD*( 1) C 7- C 8 0.85 1.39 0.031 24. BD ( 1) O 2- C 3 91. RY ( 2) C 1 1.06 1.68 0.038 24. BD ( 1) O 2- C 3 120. RY ( 1) C 4 0.71 1.99 0.034 25. BD ( 1) C 3- C 4 55. BD*( 1) C 1- O 2 2.59 0.88 0.043 25. BD ( 1) C 3- C 4 61. BD*( 1) C 3- C 8 2.23 1.15 0.045 25. BD ( 1) C 3- C 4 63. BD*( 1) C 4- C 5 1.61 1.20 0.039 25. BD ( 1) C 3- C 4 65. BD*( 1) C 4- H 26 1.01 1.07 0.029 25. BD ( 1) C 3- C 4 67. BD*( 1) C 5- H 25 1.94 1.08 0.041 25. BD ( 1) C 3- C 4 73. BD*( 1) C 8- H 9 1.94 1.06 0.040 25. BD ( 1) C 3- C 4 100. RY ( 1) O 2 0.73 1.74 0.032 25. BD ( 1) C 3- C 4 130. RY ( 1) C 5 0.88 1.86 0.036 25. BD ( 1) C 3- C 4 131. RY ( 2) C 5 1.38 1.40 0.039 25. BD ( 1) C 3- C 4 160. RY ( 1) C 8 0.61 1.85 0.030 25. BD ( 1) C 3- C 4 161. RY ( 2) C 8 0.57 1.44 0.026 26. BD ( 1) C 3- C 8 60. BD*( 1) C 3- C 4 2.42 1.16 0.047 26. BD ( 1) C 3- C 8 65. BD*( 1) C 4- H 26 1.53 1.08 0.036 26. BD ( 1) C 3- C 8 71. BD*( 1) C 7- C 8 1.89 1.19 0.042 26. BD ( 1) C 3- C 8 72. BD*( 1) C 7- H 10 1.75 1.08 0.039 26. BD ( 1) C 3- C 8 73. BD*( 1) C 8- H 9 1.19 1.07 0.032 26. BD ( 1) C 3- C 8 120. RY ( 1) C 4 1.31 1.80 0.043 26. BD ( 1) C 3- C 8 150. RY ( 1) C 7 1.29 1.89 0.044 26. BD ( 1) C 3- C 8 151. RY ( 2) C 7 0.62 1.46 0.027 27. BD ( 2) C 3- C 8 62. BD*( 2) C 3- C 8 1.06 0.28 0.015 27. BD ( 2) C 3- C 8 64. BD*( 2) C 4- C 5 14.70 0.30 0.059 27. BD ( 2) C 3- C 8 69. BD*( 2) C 6- C 7 24.12 0.30 0.075 27. BD ( 2) C 3- C 8 101. RY ( 2) O 2 0.84 1.31 0.030 27. BD ( 2) C 3- C 8 122. RY ( 3) C 4 1.58 1.34 0.041 27. BD ( 2) C 3- C 8 152. RY ( 3) C 7 0.51 2.20 0.030 27. BD ( 2) C 3- C 8 153. RY ( 4) C 7 1.82 0.95 0.037 27. BD ( 2) C 3- C 8 162. RY ( 3) C 8 0.53 1.03 0.021 28. BD ( 1) C 4- C 5 59. BD*( 1) O 2- C 3 2.86 0.96 0.047 28. BD ( 1) C 4- C 5 60. BD*( 1) C 3- C 4 1.66 1.14 0.039 28. BD ( 1) C 4- C 5 65. BD*( 1) C 4- H 26 1.43 1.06 0.035 28. BD ( 1) C 4- C 5 66. BD*( 1) C 5- C 6 2.00 1.16 0.043 28. BD ( 1) C 4- C 5 67. BD*( 1) C 5- H 25 1.20 1.08 0.032 28. BD ( 1) C 4- C 5 70. BD*( 1) C 6- C 11 2.47 1.05 0.045 28. BD ( 1) C 4- C 5 110. RY ( 1) C 3 1.40 1.58 0.042 28. BD ( 1) C 4- C 5 140. RY ( 1) C 6 1.24 1.75 0.042 28. BD ( 1) C 4- C 5 141. RY ( 2) C 6 1.16 1.95 0.043 29. BD ( 2) C 4- C 5 62. BD*( 2) C 3- C 8 24.18 0.27 0.072 29. BD ( 2) C 4- C 5 69. BD*( 2) C 6- C 7 16.53 0.29 0.061 29. BD ( 2) C 4- C 5 114. RY ( 5) C 3 0.62 2.15 0.033 29. BD ( 2) C 4- C 5 115. RY ( 6) C 3 0.96 0.91 0.026 29. BD ( 2) C 4- C 5 122. RY ( 3) C 4 0.57 1.33 0.025 29. BD ( 2) C 4- C 5 142. RY ( 3) C 6 1.03 1.18 0.031 30. BD ( 1) C 4- H 26 59. BD*( 1) O 2- C 3 1.35 0.86 0.030 30. BD ( 1) C 4- H 26 61. BD*( 1) C 3- C 8 3.53 1.04 0.054 30. BD ( 1) C 4- H 26 63. BD*( 1) C 4- C 5 0.80 1.09 0.026 30. BD ( 1) C 4- H 26 66. BD*( 1) C 5- C 6 3.25 1.05 0.052 30. BD ( 1) C 4- H 26 130. RY ( 1) C 5 0.66 1.75 0.030 31. BD ( 1) C 5- C 6 63. BD*( 1) C 4- C 5 1.70 1.18 0.040 31. BD ( 1) C 5- C 6 65. BD*( 1) C 4- H 26 2.10 1.05 0.042 31. BD ( 1) C 5- C 6 67. BD*( 1) C 5- H 25 1.12 1.06 0.031 31. BD ( 1) C 5- C 6 68. BD*( 1) C 6- C 7 2.60 1.15 0.049 31. BD ( 1) C 5- C 6 70. BD*( 1) C 6- C 11 1.59 1.03 0.036 31. BD ( 1) C 5- C 6 72. BD*( 1) C 7- H 10 2.01 1.05 0.041 31. BD ( 1) C 5- C 6 74. BD*( 1) C 11- C 12 1.58 1.06 0.037 31. BD ( 1) C 5- C 6 120. RY ( 1) C 4 0.50 1.76 0.027 31. BD ( 1) C 5- C 6 121. RY ( 2) C 4 1.58 1.40 0.042 31. BD ( 1) C 5- C 6 150. RY ( 1) C 7 0.59 1.86 0.030 31. BD ( 1) C 5- C 6 172. RY ( 1) C 11 1.02 1.43 0.034 32. BD ( 1) C 5- H 25 60. BD*( 1) C 3- C 4 3.40 1.03 0.053 32. BD ( 1) C 5- H 25 63. BD*( 1) C 4- C 5 0.65 1.08 0.024 32. BD ( 1) C 5- H 25 66. BD*( 1) C 5- C 6 0.60 1.04 0.022 32. BD ( 1) C 5- H 25 68. BD*( 1) C 6- C 7 3.63 1.06 0.055 32. BD ( 1) C 5- H 25 120. RY ( 1) C 4 0.51 1.67 0.026 32. BD ( 1) C 5- H 25 141. RY ( 2) C 6 0.90 1.84 0.036 33. BD ( 1) C 6- C 7 66. BD*( 1) C 5- C 6 2.73 1.15 0.050 33. BD ( 1) C 6- C 7 67. BD*( 1) C 5- H 25 1.63 1.07 0.037 33. BD ( 1) C 6- C 7 70. BD*( 1) C 6- C 11 1.52 1.04 0.036 33. BD ( 1) C 6- C 7 71. BD*( 1) C 7- C 8 1.91 1.17 0.042 33. BD ( 1) C 6- C 7 72. BD*( 1) C 7- H 10 1.25 1.06 0.032 33. BD ( 1) C 6- C 7 73. BD*( 1) C 8- H 9 1.84 1.05 0.039 33. BD ( 1) C 6- C 7 75. BD*( 1) C 11- O 24 1.36 1.18 0.036 33. BD ( 1) C 6- C 7 130. RY ( 1) C 5 0.80 1.85 0.034 33. BD ( 1) C 6- C 7 160. RY ( 1) C 8 1.42 1.84 0.046 33. BD ( 1) C 6- C 7 161. RY ( 2) C 8 0.51 1.43 0.024 34. BD ( 2) C 6- C 7 62. BD*( 2) C 3- C 8 16.89 0.27 0.060 34. BD ( 2) C 6- C 7 64. BD*( 2) C 4- C 5 21.73 0.29 0.070 34. BD ( 2) C 6- C 7 69. BD*( 2) C 6- C 7 1.06 0.28 0.015 34. BD ( 2) C 6- C 7 76. BD*( 2) C 11- O 24 23.46 0.27 0.071 34. BD ( 2) C 6- C 7 132. RY ( 3) C 5 1.18 1.85 0.042 34. BD ( 2) C 6- C 7 142. RY ( 3) C 6 0.50 1.18 0.022 34. BD ( 2) C 6- C 7 162. RY ( 3) C 8 1.90 1.02 0.039 35. BD ( 1) C 6- C 11 63. BD*( 1) C 4- C 5 1.79 1.17 0.041 35. BD ( 1) C 6- C 11 66. BD*( 1) C 5- C 6 1.28 1.14 0.034 35. BD ( 1) C 6- C 11 68. BD*( 1) C 6- C 7 1.63 1.15 0.039 35. BD ( 1) C 6- C 11 71. BD*( 1) C 7- C 8 1.75 1.15 0.040 35. BD ( 1) C 6- C 11 74. BD*( 1) C 11- C 12 0.58 1.06 0.022 35. BD ( 1) C 6- C 11 77. BD*( 1) C 12- C 13 2.36 1.56 0.054 35. BD ( 1) C 6- C 11 78. BD*( 2) C 12- C 13 1.55 0.71 0.030 35. BD ( 1) C 6- C 11 130. RY ( 1) C 5 1.41 1.83 0.045 35. BD ( 1) C 6- C 11 150. RY ( 1) C 7 0.81 1.85 0.034 35. BD ( 1) C 6- C 11 182. RY ( 1) C 12 0.99 1.76 0.037 35. BD ( 1) C 6- C 11 239. RY ( 1) O 24 0.86 1.76 0.035 36. BD ( 1) C 7- C 8 59. BD*( 1) O 2- C 3 3.98 0.96 0.055 36. BD ( 1) C 7- C 8 61. BD*( 1) C 3- C 8 2.11 1.14 0.044 36. BD ( 1) C 7- C 8 68. BD*( 1) C 6- C 7 2.15 1.17 0.045 36. BD ( 1) C 7- C 8 70. BD*( 1) C 6- C 11 2.79 1.05 0.048 36. BD ( 1) C 7- C 8 72. BD*( 1) C 7- H 10 1.13 1.06 0.031 36. BD ( 1) C 7- C 8 73. BD*( 1) C 8- H 9 1.33 1.05 0.033 36. BD ( 1) C 7- C 8 111. RY ( 2) C 3 1.52 1.82 0.047 36. BD ( 1) C 7- C 8 141. RY ( 2) C 6 1.86 1.95 0.054 37. BD ( 1) C 7- H 10 61. BD*( 1) C 3- C 8 3.38 1.04 0.053 37. BD ( 1) C 7- H 10 66. BD*( 1) C 5- C 6 3.58 1.06 0.055 37. BD ( 1) C 7- H 10 68. BD*( 1) C 6- C 7 0.64 1.07 0.023 37. BD ( 1) C 7- H 10 71. BD*( 1) C 7- C 8 0.58 1.07 0.022 37. BD ( 1) C 7- H 10 141. RY ( 2) C 6 1.11 1.85 0.040 37. BD ( 1) C 7- H 10 160. RY ( 1) C 8 0.89 1.74 0.035 38. BD ( 1) C 8- H 9 59. BD*( 1) O 2- C 3 0.82 0.87 0.024 38. BD ( 1) C 8- H 9 60. BD*( 1) C 3- C 4 3.28 1.05 0.052 38. BD ( 1) C 8- H 9 61. BD*( 1) C 3- C 8 0.58 1.05 0.022 38. BD ( 1) C 8- H 9 68. BD*( 1) C 6- C 7 3.11 1.08 0.052 38. BD ( 1) C 8- H 9 71. BD*( 1) C 7- C 8 0.71 1.08 0.025 38. BD ( 1) C 8- H 9 150. RY ( 1) C 7 0.90 1.78 0.036 39. BD ( 1) C 11- C 12 66. BD*( 1) C 5- C 6 2.15 1.17 0.045 39. BD ( 1) C 11- C 12 77. BD*( 1) C 12- C 13 7.12 1.59 0.095 39. BD ( 1) C 11- C 12 80. BD*( 1) C 13- C 14 2.61 1.07 0.047 39. BD ( 1) C 11- C 12 140. RY ( 1) C 6 2.24 1.75 0.056 39. BD ( 1) C 11- C 12 192. RY ( 1) C 13 2.64 2.12 0.067 39. BD ( 1) C 11- C 12 194. RY ( 3) C 13 0.60 1.69 0.028 39. BD ( 1) C 11- C 12 239. RY ( 1) O 24 0.67 1.79 0.031 40. BD ( 1) C 11- O 24 68. BD*( 1) C 6- C 7 1.03 1.46 0.035 40. BD ( 1) C 11- O 24 70. BD*( 1) C 6- C 11 0.97 1.34 0.032 40. BD ( 1) C 11- O 24 74. BD*( 1) C 11- C 12 0.81 1.37 0.030 40. BD ( 1) C 11- O 24 77. BD*( 1) C 12- C 13 1.08 1.87 0.040 40. BD ( 1) C 11- O 24 78. BD*( 2) C 12- C 13 0.88 1.02 0.027 40. BD ( 1) C 11- O 24 140. RY ( 1) C 6 0.93 2.03 0.039 41. BD ( 2) C 11- O 24 69. BD*( 2) C 6- C 7 6.10 0.39 0.044 41. BD ( 2) C 11- O 24 79. BD*( 3) C 12- C 13 6.94 0.49 0.052 41. BD ( 2) C 11- O 24 185. RY ( 4) C 12 0.55 1.81 0.028 42. BD ( 1) C 12- C 13 74. BD*( 1) C 11- C 12 5.69 1.17 0.073 42. BD ( 1) C 12- C 13 80. BD*( 1) C 13- C 14 5.27 1.15 0.070 42. BD ( 1) C 12- C 13 174. RY ( 3) C 11 0.75 2.72 0.040 42. BD ( 1) C 12- C 13 203. RY ( 2) C 14 0.65 1.72 0.030 43. BD ( 2) C 12- C 13 70. BD*( 1) C 6- C 11 3.01 0.73 0.042 43. BD ( 2) C 12- C 13 72. BD*( 1) C 7- H 10 0.51 0.75 0.017 43. BD ( 2) C 12- C 13 75. BD*( 1) C 11- O 24 4.27 0.87 0.055 43. BD ( 2) C 12- C 13 81. BD*( 1) C 14- C 15 3.24 0.64 0.041 43. BD ( 2) C 12- C 13 83. BD*( 1) C 14- H 23 1.60 0.72 0.030 44. BD ( 3) C 12- C 13 76. BD*( 2) C 11- O 24 18.65 0.30 0.067 44. BD ( 3) C 12- C 13 82. BD*( 1) C 14- C 19 2.91 0.64 0.038 44. BD ( 3) C 12- C 13 83. BD*( 1) C 14- H 23 1.28 0.72 0.027 45. BD ( 1) C 13- C 14 74. BD*( 1) C 11- C 12 2.62 1.07 0.047 45. BD ( 1) C 13- C 14 77. BD*( 1) C 12- C 13 7.42 1.57 0.096 45. BD ( 1) C 13- C 14 81. BD*( 1) C 14- C 15 0.50 0.94 0.019 45. BD ( 1) C 13- C 14 82. BD*( 1) C 14- C 19 0.51 0.94 0.020 45. BD ( 1) C 13- C 14 83. BD*( 1) C 14- H 23 0.50 1.02 0.020 45. BD ( 1) C 13- C 14 85. BD*( 1) C 15- H 17 1.42 1.03 0.034 45. BD ( 1) C 13- C 14 89. BD*( 1) C 19- H 22 1.42 1.03 0.034 45. BD ( 1) C 13- C 14 182. RY ( 1) C 12 0.98 1.77 0.037 45. BD ( 1) C 13- C 14 183. RY ( 2) C 12 2.03 2.05 0.057 45. BD ( 1) C 13- C 14 213. RY ( 2) C 15 0.84 1.47 0.031 45. BD ( 1) C 13- C 14 226. RY ( 2) C 19 0.78 1.50 0.031 46. BD ( 1) C 14- C 15 77. BD*( 1) C 12- C 13 2.04 1.51 0.050 46. BD ( 1) C 14- C 15 78. BD*( 2) C 12- C 13 3.81 0.66 0.045 46. BD ( 1) C 14- C 15 80. BD*( 1) C 13- C 14 0.92 0.99 0.027 46. BD ( 1) C 14- C 15 83. BD*( 1) C 14- H 23 0.51 0.96 0.020 46. BD ( 1) C 14- C 15 87. BD*( 1) C 19- H 20 1.45 0.98 0.034 46. BD ( 1) C 14- C 15 193. RY ( 2) C 13 1.51 1.52 0.043 46. BD ( 1) C 14- C 15 225. RY ( 1) C 19 1.15 1.40 0.036 47. BD ( 1) C 14- C 19 77. BD*( 1) C 12- C 13 2.18 1.51 0.051 47. BD ( 1) C 14- C 19 79. BD*( 3) C 12- C 13 4.21 0.65 0.047 47. BD ( 1) C 14- C 19 80. BD*( 1) C 13- C 14 0.95 0.99 0.027 47. BD ( 1) C 14- C 19 83. BD*( 1) C 14- H 23 0.54 0.96 0.020 47. BD ( 1) C 14- C 19 84. BD*( 1) C 15- H 16 1.50 0.97 0.034 47. BD ( 1) C 14- C 19 193. RY ( 2) C 13 0.85 1.52 0.032 47. BD ( 1) C 14- C 19 194. RY ( 3) C 13 0.79 1.61 0.032 47. BD ( 1) C 14- C 19 212. RY ( 1) C 15 1.16 1.40 0.036 48. BD ( 1) C 14- H 23 77. BD*( 1) C 12- C 13 2.34 1.47 0.052 48. BD ( 1) C 14- H 23 78. BD*( 2) C 12- C 13 3.20 0.61 0.039 48. BD ( 1) C 14- H 23 79. BD*( 3) C 12- C 13 3.10 0.60 0.039 48. BD ( 1) C 14- H 23 80. BD*( 1) C 13- C 14 0.53 0.94 0.020 48. BD ( 1) C 14- H 23 86. BD*( 1) C 15- H 18 2.60 0.92 0.044 48. BD ( 1) C 14- H 23 88. BD*( 1) C 19- H 21 2.59 0.92 0.044 48. BD ( 1) C 14- H 23 194. RY ( 3) C 13 0.95 1.57 0.034 49. BD ( 1) C 15- H 16 82. BD*( 1) C 14- C 19 2.80 0.83 0.043 50. BD ( 1) C 15- H 17 80. BD*( 1) C 13- C 14 2.91 0.94 0.047 51. BD ( 1) C 15- H 18 83. BD*( 1) C 14- H 23 2.30 0.91 0.041 52. BD ( 1) C 19- H 20 81. BD*( 1) C 14- C 15 2.79 0.83 0.043 53. BD ( 1) C 19- H 21 83. BD*( 1) C 14- H 23 2.26 0.91 0.041 54. BD ( 1) C 19- H 22 80. BD*( 1) C 13- C 14 2.79 0.94 0.046 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C13H14O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.25015 2. CR ( 1) O 2 2.00000 -19.19038 3. CR ( 1) C 3 2.00000 -10.26074 4. CR ( 1) C 4 2.00000 -10.19113 5. CR ( 1) C 5 2.00000 -10.19505 6. CR ( 1) C 6 2.00000 -10.19272 7. CR ( 1) C 7 2.00000 -10.20188 8. CR ( 1) C 8 2.00000 -10.19650 9. CR ( 1) C 11 2.00000 -10.28066 10. CR ( 1) C 12 2.00000 -10.18391 11. CR ( 1) C 13 2.00000 -10.19810 12. CR ( 1) C 14 2.00000 -10.22450 13. CR ( 1) C 15 2.00000 -10.19005 14. CR ( 1) C 19 2.00000 -10.18893 15. CR ( 1) O 24 2.00000 -19.12697 16. LP ( 1) O 2 1.96387 -0.48360 61(v),110(v),56(v),90(v) 57(v),58(v),60(v),111(v) 113(v) 17. LP ( 2) O 2 1.82700 -0.31508 62(v),58(v),57(v),112(v) 92(v) 18. LP ( 1) O 24 1.98027 -0.53904 172(v),70(v),74(v) 19. LP ( 2) O 24 1.87824 -0.24375 74(v),70(v),173(v),174(v) 78(r) 20. BD ( 1) C 1- O 2 1.99261 -0.73524 60(v),111(v),110(v) 21. BD ( 1) C 1- H 27 1.99106 -0.50710 59(v),100(v) 22. BD ( 1) C 1- H 28 1.99574 -0.51037 101(v) 23. BD ( 1) C 1- H 29 1.99574 -0.51038 101(v) 24. BD ( 1) O 2- C 3 1.99190 -0.80160 63(v),91(v),71(v),120(v) 56(v) 25. BD ( 1) C 3- C 4 1.97552 -0.59783 55(v),61(g),67(v),73(v) 63(g),131(v),65(g),130(v) 100(v),160(v),161(v) 26. BD ( 1) C 3- C 8 1.98142 -0.60891 60(g),71(g),72(v),65(v) 120(v),150(v),73(g),151(v) 27. BD ( 2) C 3- C 8 1.64411 -0.25814 69(v),64(v),153(v),122(v) 62(g),101(v),162(g),152(v) 28. BD ( 1) C 4- C 5 1.97765 -0.59033 59(v),70(v),66(g),60(g) 65(g),110(v),140(v),67(g) 141(v) 29. BD ( 2) C 4- C 5 1.70425 -0.24835 62(v),69(v),142(v),115(v) 114(v),122(g) 30. BD ( 1) C 4- H 26 1.98030 -0.48351 61(v),66(v),59(v),63(g) 130(v) 31. BD ( 1) C 5- C 6 1.97422 -0.57572 68(g),65(v),72(v),63(g) 70(g),121(v),74(v),67(g) 172(v),150(v),120(v) 32. BD ( 1) C 5- H 25 1.98089 -0.47675 68(v),60(v),141(v),63(g) 66(g),120(v) 33. BD ( 1) C 6- C 7 1.97657 -0.58592 66(g),71(g),73(v),67(v) 70(g),160(v),75(v),72(g) 130(v),161(v) 34. BD ( 2) C 6- C 7 1.64472 -0.24429 76(v),64(v),62(v),162(v) 132(v),69(g),142(g) 35. BD ( 1) C 6- C 11 1.97814 -0.56925 77(v),63(v),71(v),68(g) 78(v),130(v),66(g),182(v) 239(v),150(v),74(g) 36. BD ( 1) C 7- C 8 1.97573 -0.58989 59(v),70(v),68(g),61(g) 141(v),111(v),73(g),72(g) 37. BD ( 1) C 7- H 10 1.98045 -0.48720 66(v),61(v),141(v),160(v) 68(g),71(g) 38. BD ( 1) C 8- H 9 1.98006 -0.49635 60(v),68(v),150(v),59(v) 71(g),61(g) 39. BD ( 1) C 11- C 12 1.98144 -0.59842 77(g),192(v),80(v),140(v) 66(v),239(v),194(v) 40. BD ( 1) C 11- O 24 1.99291 -0.87923 77(v),68(v),70(g),140(v) 78(v),74(g) 41. BD ( 2) C 11- O 24 1.96152 -0.35629 79(v),69(v),185(v) 42. BD ( 1) C 12- C 13 1.98298 -0.68490 74(g),80(g),174(v),203(v) 43. BD ( 2) C 12- C 13 1.96432 -0.27637 75(v),81(v),70(v),83(v) 72(r) 44. BD ( 3) C 12- C 13 1.89568 -0.27518 76(v),82(v),83(v) 45. BD ( 1) C 13- C 14 1.97889 -0.57809 77(g),74(v),183(v),89(v) 85(v),182(v),213(v),226(v) 82(g),81(g),83(g) 46. BD ( 1) C 14- C 15 1.97426 -0.52042 78(v),77(v),193(v),87(v) 225(v),80(g),83(g) 47. BD ( 1) C 14- C 19 1.97019 -0.51845 79(v),77(v),84(v),212(v) 80(g),193(v),194(v),83(g) 48. BD ( 1) C 14- H 23 1.95774 -0.47083 78(v),79(v),86(v),88(v) 77(v),194(v),80(g) 49. BD ( 1) C 15- H 16 1.99060 -0.47352 82(v) 50. BD ( 1) C 15- H 17 1.98839 -0.47345 80(v) 51. BD ( 1) C 15- H 18 1.99151 -0.47337 83(v) 52. BD ( 1) C 19- H 20 1.99052 -0.47118 81(v) 53. BD ( 1) C 19- H 21 1.99157 -0.47164 83(v) 54. BD ( 1) C 19- H 22 1.98774 -0.47218 80(v) ------ non-Lewis ---------------------------------- 55. BD*( 1) C 1- O 2 0.00809 0.28175 56. BD*( 1) C 1- H 27 0.00742 0.44928 57. BD*( 1) C 1- H 28 0.01901 0.42357 58. BD*( 1) C 1- H 29 0.01903 0.42350 59. BD*( 1) O 2- C 3 0.02795 0.37292 60. BD*( 1) C 3- C 4 0.02291 0.55005 61. BD*( 1) C 3- C 8 0.02836 0.55231 62. BD*( 2) C 3- C 8 0.39042 0.02287 63. BD*( 1) C 4- C 5 0.01152 0.60478 64. BD*( 2) C 4- C 5 0.26899 0.04214 65. BD*( 1) C 4- H 26 0.01250 0.47208 66. BD*( 1) C 5- C 6 0.02147 0.56794 67. BD*( 1) C 5- H 25 0.01524 0.48604 68. BD*( 1) C 6- C 7 0.02166 0.57904 69. BD*( 2) C 6- C 7 0.37374 0.03715 70. BD*( 1) C 6- C 11 0.06624 0.45822 71. BD*( 1) C 7- C 8 0.01288 0.58569 72. BD*( 1) C 7- H 10 0.01494 0.47042 73. BD*( 1) C 8- H 9 0.01298 0.46124 74. BD*( 1) C 11- C 12 0.06392 0.48922 75. BD*( 1) C 11- O 24 0.01278 0.59850 76. BD*( 2) C 11- O 24 0.20981 0.02581 77. BD*( 1) C 12- C 13 0.02166 0.99457 78. BD*( 2) C 12- C 13 0.04408 0.13968 79. BD*( 3) C 12- C 13 0.05345 0.13345 80. BD*( 1) C 13- C 14 0.02375 0.46884 81. BD*( 1) C 14- C 15 0.01768 0.36243 82. BD*( 1) C 14- C 19 0.01670 0.36062 83. BD*( 1) C 14- H 23 0.02236 0.44127 84. BD*( 1) C 15- H 16 0.00479 0.45381 85. BD*( 1) C 15- H 17 0.00622 0.44711 86. BD*( 1) C 15- H 18 0.00743 0.44483 87. BD*( 1) C 19- H 20 0.00467 0.45915 88. BD*( 1) C 19- H 21 0.00736 0.44870 89. BD*( 1) C 19- H 22 0.00607 0.44826 90. RY ( 1) C 1 0.00192 1.05941 91. RY ( 2) C 1 0.00148 0.88196 92. RY ( 3) C 1 0.00126 1.99982 93. RY ( 4) C 1 0.00027 1.50428 94. RY ( 5) C 1 0.00026 0.75987 95. RY ( 6) C 1 0.00004 2.03973 96. RY ( 7) C 1 0.00001 2.80287 97. RY ( 8) C 1 0.00000 1.90619 98. RY ( 9) C 1 0.00000 1.14554 99. RY (10) C 1 0.00000 3.27289 100. RY ( 1) O 2 0.00264 1.14047 101. RY ( 2) O 2 0.00216 1.05128 102. RY ( 3) O 2 0.00055 1.89138 103. RY ( 4) O 2 0.00020 1.95671 104. RY ( 5) O 2 0.00012 2.21373 105. RY ( 6) O 2 0.00005 2.48919 106. RY ( 7) O 2 0.00002 2.95616 107. RY ( 8) O 2 0.00001 1.86473 108. RY ( 9) O 2 0.00001 2.42693 109. RY (10) O 2 0.00000 2.35193 110. RY ( 1) C 3 0.00601 0.98534 111. RY ( 2) C 3 0.00414 1.23147 112. RY ( 3) C 3 0.00198 1.98337 113. RY ( 4) C 3 0.00144 1.90328 114. RY ( 5) C 3 0.00080 1.90378 115. RY ( 6) C 3 0.00039 0.66415 116. RY ( 7) C 3 0.00021 1.96307 117. RY ( 8) C 3 0.00012 2.64914 118. RY ( 9) C 3 0.00003 3.29475 119. RY (10) C 3 0.00000 2.37209 120. RY ( 1) C 4 0.00494 1.18889 121. RY ( 2) C 4 0.00259 0.82390 122. RY ( 3) C 4 0.00064 1.08323 123. RY ( 4) C 4 0.00042 1.50799 124. RY ( 5) C 4 0.00027 1.12425 125. RY ( 6) C 4 0.00011 2.41236 126. RY ( 7) C 4 0.00005 4.06816 127. RY ( 8) C 4 0.00002 1.77721 128. RY ( 9) C 4 0.00001 2.22648 129. RY (10) C 4 0.00000 2.38136 130. RY ( 1) C 5 0.00534 1.26448 131. RY ( 2) C 5 0.00304 0.79758 132. RY ( 3) C 5 0.00083 1.60350 133. RY ( 4) C 5 0.00029 1.04100 134. RY ( 5) C 5 0.00017 1.31113 135. RY ( 6) C 5 0.00011 2.34449 136. RY ( 7) C 5 0.00003 3.49582 137. RY ( 8) C 5 0.00003 2.73195 138. RY ( 9) C 5 0.00001 1.73260 139. RY (10) C 5 0.00001 2.37636 140. RY ( 1) C 6 0.00509 1.15498 141. RY ( 2) C 6 0.00466 1.36218 142. RY ( 3) C 6 0.00067 0.93254 143. RY ( 4) C 6 0.00062 1.72600 144. RY ( 5) C 6 0.00055 1.43907 145. RY ( 6) C 6 0.00027 1.89886 146. RY ( 7) C 6 0.00016 2.39726 147. RY ( 8) C 6 0.00007 3.37203 148. RY ( 9) C 6 0.00003 2.90702 149. RY (10) C 6 0.00000 2.36908 150. RY ( 1) C 7 0.00440 1.28460 151. RY ( 2) C 7 0.00183 0.85530 152. RY ( 3) C 7 0.00080 1.93913 153. RY ( 4) C 7 0.00043 0.69277 154. RY ( 5) C 7 0.00022 1.30144 155. RY ( 6) C 7 0.00008 2.43659 156. RY ( 7) C 7 0.00004 3.64134 157. RY ( 8) C 7 0.00002 2.48796 158. RY ( 9) C 7 0.00001 1.73712 159. RY (10) C 7 0.00001 2.33678 160. RY ( 1) C 8 0.00395 1.24920 161. RY ( 2) C 8 0.00212 0.84032 162. RY ( 3) C 8 0.00074 0.77518 163. RY ( 4) C 8 0.00050 1.81002 164. RY ( 5) C 8 0.00024 1.27369 165. RY ( 6) C 8 0.00008 2.76274 166. RY ( 7) C 8 0.00005 2.66103 167. RY ( 8) C 8 0.00002 1.88027 168. RY ( 9) C 8 0.00002 3.05039 169. RY (10) C 8 0.00000 2.33918 170. RY ( 1) H 9 0.00077 0.63953 171. RY ( 1) H 10 0.00112 0.65744 172. RY ( 1) C 11 0.01392 0.85206 173. RY ( 2) C 11 0.00442 1.69414 174. RY ( 3) C 11 0.00277 2.03131 175. RY ( 4) C 11 0.00214 1.84410 176. RY ( 5) C 11 0.00070 2.36543 177. RY ( 6) C 11 0.00056 1.86263 178. RY ( 7) C 11 0.00035 1.60216 179. RY ( 8) C 11 0.00014 3.42684 180. RY ( 9) C 11 0.00010 0.95653 181. RY (10) C 11 0.00001 2.36582 182. RY ( 1) C 12 0.00367 1.19334 183. RY ( 2) C 12 0.00274 1.46707 184. RY ( 3) C 12 0.00126 1.49309 185. RY ( 4) C 12 0.00050 1.45694 186. RY ( 5) C 12 0.00010 2.58823 187. RY ( 6) C 12 0.00008 1.55428 188. RY ( 7) C 12 0.00007 3.09247 189. RY ( 8) C 12 0.00001 1.68596 190. RY ( 9) C 12 0.00001 2.29199 191. RY (10) C 12 0.00000 2.47914 192. RY ( 1) C 13 0.00432 1.52109 193. RY ( 2) C 13 0.00349 1.00155 194. RY ( 3) C 13 0.00269 1.09629 195. RY ( 4) C 13 0.00099 1.22582 196. RY ( 5) C 13 0.00004 3.30392 197. RY ( 6) C 13 0.00004 2.21713 198. RY ( 7) C 13 0.00002 2.01723 199. RY ( 8) C 13 0.00001 1.77573 200. RY ( 9) C 13 0.00001 2.95667 201. RY (10) C 13 0.00001 1.83634 202. RY ( 1) C 14 0.00220 1.28432 203. RY ( 2) C 14 0.00150 1.03132 204. RY ( 3) C 14 0.00086 0.98351 205. RY ( 4) C 14 0.00055 1.76469 206. RY ( 5) C 14 0.00053 1.99291 207. RY ( 6) C 14 0.00027 2.06956 208. RY ( 7) C 14 0.00014 1.91291 209. RY ( 8) C 14 0.00007 2.72948 210. RY ( 9) C 14 0.00001 2.17316 211. RY (10) C 14 0.00000 2.93041 212. RY ( 1) C 15 0.00218 0.87925 213. RY ( 2) C 15 0.00145 0.88950 214. RY ( 3) C 15 0.00032 1.31093 215. RY ( 4) C 15 0.00011 1.40930 216. RY ( 5) C 15 0.00004 1.60806 217. RY ( 6) C 15 0.00001 1.98928 218. RY ( 7) C 15 0.00000 2.14026 219. RY ( 8) C 15 0.00000 1.84767 220. RY ( 9) C 15 0.00000 1.94829 221. RY (10) C 15 0.00000 3.55348 222. RY ( 1) H 16 0.00077 0.64937 223. RY ( 1) H 17 0.00092 0.65479 224. RY ( 1) H 18 0.00121 0.66524 225. RY ( 1) C 19 0.00220 0.87763 226. RY ( 2) C 19 0.00135 0.92281 227. RY ( 3) C 19 0.00032 1.29210 228. RY ( 4) C 19 0.00011 1.31044 229. RY ( 5) C 19 0.00002 1.74488 230. RY ( 6) C 19 0.00001 2.00532 231. RY ( 7) C 19 0.00000 2.06567 232. RY ( 8) C 19 0.00000 1.82044 233. RY ( 9) C 19 0.00000 1.99737 234. RY (10) C 19 0.00000 3.55261 235. RY ( 1) H 20 0.00072 0.65244 236. RY ( 1) H 21 0.00112 0.66024 237. RY ( 1) H 22 0.00093 0.65619 238. RY ( 1) H 23 0.00198 0.64235 239. RY ( 1) O 24 0.00185 1.19267 240. RY ( 2) O 24 0.00064 1.03964 241. RY ( 3) O 24 0.00016 1.91956 242. RY ( 4) O 24 0.00006 1.91915 243. RY ( 5) O 24 0.00004 2.54927 244. RY ( 6) O 24 0.00002 2.14577 245. RY ( 7) O 24 0.00002 1.90838 246. RY ( 8) O 24 0.00001 1.94806 247. RY ( 9) O 24 0.00000 3.33417 248. RY (10) O 24 0.00000 2.03228 249. RY ( 1) H 25 0.00169 0.61452 250. RY ( 1) H 26 0.00111 0.59151 251. RY ( 1) H 27 0.00047 0.59752 252. RY ( 1) H 28 0.00172 0.64889 253. RY ( 1) H 29 0.00172 0.64868 ------------------------------- Total Lewis 105.97070 ( 98.1210%) Valence non-Lewis 1.87810 ( 1.7390%) Rydberg non-Lewis 0.15121 ( 0.1400%) ------------------------------- Total unit 1 108.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 24 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 D 11 24 T 12 13 S 13 14 S 14 15 S 14 19 S 14 23 S 15 16 S 15 17 S 15 18 S 19 20 S 19 21 S 19 22 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 5917811 words of 99794839 available 152 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 60 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.54 above minimum (rhomin=2.02930) Initial loops searched 167 bonding pattern(s); 6 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 3.68 kcal/mol for reference 3 Delocalization list threshold set to 1.17 kcal/mol for reference 4 Delocalization list threshold set to 1.17 kcal/mol for reference 5 Delocalization list threshold set to 3.37 kcal/mol for reference 6 Reference 1: rho*=2.02930, f(w)=0.96723 converged after 127 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=2.14649, f(w)=0.97008 converged after 144 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.55456, f(w)=0.89969 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.41696, f(w)=0.84894 converged after 113 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.55913, f(w)=0.85040 converged after 112 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=2.44913, f(w)=0.91336 converged after 116 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.02965, F(W)=0.20202 converged after 216 iterations 4 reference structures have low weight (<35.0% of 11.2%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.51969 2.02930 0.05765 0.96723 0.98039 0.98039 2 0.48031 2.14649 0.06310 0.97008 0.98212 0.98212 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 8. C 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 12. C 0 0 0 0 0 0 0 0 0 0 1 0 3 0 0 0 0 13. C 0 0 0 0 0 0 0 0 0 0 0 3 0 1 0 0 0 14. C 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 15. C 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 19. C 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 24. O 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 25. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 27 28 29 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 0 1 1 1 2. O 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 0 2 0 0 0 0 0 12. C 0 0 0 0 0 0 0 0 0 0 0 0 13. C 0 0 0 0 0 0 0 0 0 0 0 0 14. C 0 1 0 0 0 1 0 0 0 0 0 0 15. C 1 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 19. C 0 0 1 1 1 0 0 0 0 0 0 0 20. H 0 1 0 0 0 0 0 0 0 0 0 0 21. H 0 1 0 0 0 0 0 0 0 0 0 0 22. H 0 1 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 24. O 0 0 0 0 0 0 2 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 0 0 0 0 0 0 28. H 0 0 0 0 0 0 0 0 0 0 0 0 29. H 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 18.04 2* 14.90 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8 3 5.09 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 6 4 (2) 4.11 O 2- C 3, ( C 3- C 8), ( O 2), C 8 5 3.63 O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), C 4 6 3.39 ( C 6- C 7), C 6- C 11, ( C 11- O 24), O 24 7 3.32 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 8 3.07 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 11- O 24), O 24 9 2.82 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5 10 (2) 2.58 C 11- C 12, ( C 11- O 24), ( C 12- C 13), O 24 11 (2) 2.40 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 11- C 12, ( C 11- O 24), ( C 12- C 13), O 24 12 (2) 1.53 ( C 6- C 11), C 11- O 24, C 6, ( O 24) 13 (2) 1.42 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 11), C 7- C 8, C 11- O 24, C 6, ( O 24) 14 1.33 ( C 11- C 12), C 11- O 24, C 12, ( O 24) 15 1.32 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 8 16 1.22 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 11- C 12), C 11- O 24, C 12, ( O 24) 17 0.60 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 18 0.56 ( C 12- C 13), C 13- C 14, ( C 14- H 23), C 12 19 0.54 ( C 12- C 13), C 13- C 14, ( C 14- C 19), C 12 20 (2) 0.54 C 1- O 2, ( C 1- H 29), ( O 2), H 29 21 (2) 0.54 C 1- O 2, ( C 1- H 28), ( O 2), H 28 22 0.53 C 11- C 12, ( C 11- O 24), ( C 12- C 13), C 13 23 0.51 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 12- C 13), C 13- C 14, ( C 14- H 23), C 12 24 0.50 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 12- C 13), C 13- C 14, ( C 14- C 19), C 12 25 (2) 0.50 C 1- O 2, ( C 1- H 29), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 29 26 (2) 0.50 C 1- O 2, ( C 1- H 28), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 28 27 0.50 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 11- C 12, ( C 11- O 24), ( C 12- C 13), C 13 28 0.47 ( C 6- C 7), C 6- C 11, ( C 11- O 24), C 7 29 (2) 0.46 ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 12 30 (2) 0.42 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 12 31 0.39 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 11- O 24), C 5 32 0.38 ( C 12- C 13), C 13- O 24, C 12, ( O 24) 33 0.37 ( C 12- C 13), C 12- O 24, C 13, ( O 24) 34 0.35 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 12- C 13), C 13- O 24, C 12, ( O 24) 35 0.34 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 12- C 13), C 12- O 24, C 13, ( O 24) 36 0.33 ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 15 37 0.30 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 38 0.30 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 12- C 13), C 13- C 14, ( C 14- C 15), C 15 39 0.30 ( C 12- C 13), C 13- C 14, ( C 14- C 19), C 19 40 (2) 0.28 ( C 12- C 13), C 13- C 14, ( C 14- H 23), H 23 41 0.28 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), C 3 42 0.28 ( C 11- C 12), ( C 12- C 13), C 11, C 12 43 0.27 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 12- C 13), C 13- C 14, ( C 14- C 19), C 19 44 0.27 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 11- C 12), ( C 12- C 13), C 11, C 12 45 (2) 0.27 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 12- C 13), C 13- C 14, ( C 14- H 23), H 23 46 0.26 ( C 13- C 14), C 14- C 19, ( C 19- H 22), C 13 47 0.26 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 1 48 0.26 ( C 11- C 12), ( C 12- C 13), C 12, C 13 49 0.25 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 13- C 14), C 14- C 19, ( C 19- H 22), C 13 50 0.25 ( C 13- C 14), C 14- C 15, ( C 15- H 17), C 13 51 0.25 C 14- C 15, ( C 14- H 23), ( C 15- H 18), H 18 52 0.25 ( O 2- C 3), C 3- C 4, ( C 4- H 26), O 2 53 0.24 C 14- C 19, ( C 14- H 23), ( C 19- H 21), H 21 54 0.24 C 1- O 2, ( C 1- H 27), ( O 2), H 27 55 0.24 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 1 56 0.24 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 11- C 12), ( C 12- C 13), C 12, C 13 57 0.23 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 13- C 14), C 14- C 15, ( C 15- H 17), C 13 58 0.23 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 59 0.23 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 14- C 15, ( C 14- H 23), ( C 15- H 18), H 18 60 0.23 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 14- C 19, ( C 14- H 23), ( C 19- H 21), H 21 61 0.22 C 1- O 2, ( C 1- H 27), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 27 62 0.22 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- H 26), C 5- C 6, ( C 6- C 7), C 7- C 8, O 2 63 0.22 C 5- C 6, ( C 5- H 25), ( C 6- C 7), C 7 64 0.22 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 65 0.22 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), C 6 66 0.21 ( C 3- C 4), C 4- C 5, ( C 5- H 25), C 3 67 0.21 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 25), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7 68 0.21 ( C 13- C 14), C 14- C 15, ( C 15- H 17), H 17 69 0.20 ( C 13- C 14), C 14- C 19, ( C 19- H 22), H 22 70 0.20 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 4 71 0.20 C 1- O 2, ( C 1- H 27), ( O 2- C 3), C 3 72 0.20 O 2- C 3, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), C 8 73 0.19 ( C 3- C 8), C 5- C 6, ( C 5- H 25), ( C 6- C 7), C 7- C 8, C 3 74 0.19 C 14- C 15, ( C 14- C 19), ( C 15- H 16), C 19 75 0.19 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 13- C 14), C 14- C 15, ( C 15- H 17), H 17 76 0.19 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8 77 0.19 ( C 14- C 15), C 14- C 19, ( C 19- H 20), C 15 78 0.19 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 13- C 14), C 14- C 19, ( C 19- H 22), H 22 79 0.18 C 14- C 15, ( C 14- C 19), ( C 15- H 16), H 16 80 0.18 C 1- O 2, ( C 1- H 27), ( O 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 3 81 0.18 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 8 82 0.18 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 14- C 15), C 14- C 19, ( C 19- H 20), C 15 83 0.17 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 84 0.17 C 14- C 15, ( C 14- H 23), ( C 15- H 18), H 23 85 0.17 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 14- C 15, ( C 14- C 19), ( C 15- H 16), C 19 86 0.17 C 14- C 19, ( C 14- H 23), ( C 19- H 21), H 23 87 0.17 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 2 88 0.16 ( C 14- C 15), C 14- C 19, ( C 19- H 20), H 20 89 0.16 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5 90 0.16 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 14- C 15, ( C 14- C 19), ( C 15- H 16), H 16 91 0.16 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 92 0.16 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 14- C 15, ( C 14- H 23), ( C 15- H 18), H 23 93 0.16 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 14- C 19, ( C 14- H 23), ( C 19- H 21), H 23 94 0.16 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 14- C 15), C 14- C 19, ( C 19- H 20), H 20 95 0.16 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 96 0.15 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 5 97 0.15 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 2 98 0.15 ( C 5- C 6), ( C 5- H 25), C 5, H 25 99 0.14 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), C 5 100 0.14 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 5- H 25), ( C 6- C 7), C 7- C 8, C 5, H 25 101 0.14 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 102 0.13 ( C 5- C 6), C 6- C 11, ( C 11- C 12), C 5 103 0.13 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), H 10 104 0.12 C 4- C 5, ( C 4- H 26), ( C 5- C 6), H 26 105 0.12 C 3- C 4, ( C 3- C 8), ( C 4- H 26), C 8 106 0.12 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4 107 0.12 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4 108 0.12 ( C 4- C 5), ( C 5- H 25), C 5, H 25 109 0.12 ( C 7- C 8), ( C 8- H 9), C 8, H 9 110 0.11 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 26), C 5- C 6, ( C 6- C 7), C 7- C 8, C 8 111 0.11 ( C 7- C 8), ( C 7- H 10), C 7, H 10 112 0.11 C 3- C 4, ( C 3- C 8), ( C 4- H 26), ( C 6- C 7), C 7- C 8, H 26 113 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 11- C 12), C 5 114 0.11 ( C 12- C 13), ( C 13- C 14), C 13, C 14 115 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 5- H 25), ( C 6- C 7), C 7- C 8, C 5, H 25 116 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 8- H 9), C 8, H 9 117 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 10), C 7, H 10 118 0.10 ( C 3- C 8), ( C 8- H 9), C 8, H 9 119 0.10 C 5- C 6, ( C 5- H 25), ( C 6- C 7), H 25 120 0.10 ( C 6- C 11), C 11- C 12, ( C 12- C 13), C 13 121 0.10 ( C 3- C 8), ( C 7- C 8), C 7, C 8 122 0.10 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 123-194 4.51 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0050 1.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.3928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0218 1.9059 1.0691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6290 --- 0.6436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3928 --- 0.4255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0691 0.0177 1.4046 0.0000 0.0000 0.0000 1.4465 0.0000 c 0.0000 0.6436 --- 1.3152 0.0000 0.0000 0.0000 1.3639 0.0000 i 0.0000 0.4255 --- 0.0894 0.0000 0.0000 0.0000 0.0826 0.0000 4. C t 0.0000 0.0000 1.4046 0.0572 1.5045 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3152 --- 1.4314 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0894 --- 0.0731 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5045 0.0522 1.3977 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4314 --- 1.3116 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0731 --- 0.0861 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.3977 0.0962 1.4519 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3116 --- 1.3642 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0861 --- 0.0876 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4519 0.0527 1.4545 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3642 --- 1.3669 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0876 --- 0.0876 0.0000 8. C t 0.0000 0.0000 1.4465 0.0000 0.0000 0.0000 1.4545 0.0731 0.9836 c 0.0000 0.0000 1.3639 0.0000 0.0000 0.0000 1.3669 --- 0.7428 i 0.0000 0.0000 0.0826 0.0000 0.0000 0.0000 0.0876 --- 0.2408 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.0076 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7428 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2408 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9827 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7320 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2507 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0338 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9293 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1045 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.9830 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7197 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2633 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7321 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2517 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 1.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0103 1.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.9207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.1011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 1.0218 0.0750 2.8637 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9207 --- 2.7975 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1011 --- 0.0662 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 2.8637 0.0370 1.0250 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 2.7975 --- 0.9711 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0662 --- 0.0538 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 1.0250 0.0029 1.0020 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9711 --- 0.9422 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0538 --- 0.0597 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 1.0020 0.0099 0.9930 0.9912 0.9920 c 0.0000 0.0000 0.0000 0.0000 0.9422 --- 0.7539 0.7587 0.7594 i 0.0000 0.0000 0.0000 0.0000 0.0597 --- 0.2390 0.2326 0.2325 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9930 0.0034 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7539 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2390 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9912 0.0000 0.0040 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7587 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2326 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9920 0.0000 0.0000 0.0047 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7594 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2325 0.0000 0.0000 --- 19. C t 0.0000 0.0000 0.0000 0.0000 1.0006 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9367 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0639 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.9678 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7024 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2653 0.0000 0.0000 0.0000 0.0000 24. O t 0.0000 1.9204 0.0071 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6307 0.0070 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7598 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2319 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9838 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7321 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2517 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9830 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7197 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2633 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.9204 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.2897 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.6307 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.0000 0.0000 0.0000 14. C t 1.0006 0.0000 0.0000 0.0000 0.9678 0.0000 0.0000 0.0000 0.0000 c 0.9367 0.0000 0.0000 0.0000 0.7024 0.0000 0.0000 0.0000 0.0000 i 0.0639 0.0000 0.0000 0.0000 0.2653 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0093 0.9932 0.9920 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7498 0.7570 0.7591 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2434 0.2350 0.2319 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9932 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7498 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2434 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9920 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7570 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2350 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9910 0.0000 0.0000 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7591 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2319 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0121 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. O t 0.0000 0.0000 0.0000 0.0000 0.0000 2.0458 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 ---- ------ ------ 1. C t 0.9896 0.9896 c 0.7743 0.7743 i 0.2153 0.2153 2. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 20. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 21. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 22. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 23. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 24. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 25. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 26. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 27. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 28. H t 0.0104 0.0000 c --- 0.0000 i --- 0.0000 29. H t 0.0000 0.0104 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9926 2.9373 1.0553 2. O 2.0909 1.2726 0.8184 3. C 3.9202 3.3227 0.5975 4. C 3.8929 3.4787 0.4142 5. C 3.8851 3.4626 0.4225 6. C 3.8833 3.6051 0.2782 7. C 3.8891 3.4631 0.4260 8. C 3.8847 3.4736 0.4110 9. H 0.9836 0.7428 0.2408 10. H 0.9827 0.7320 0.2507 11. C 3.9760 3.1396 0.8363 12. C 3.8926 3.7182 0.1743 13. C 3.8959 3.7687 0.1272 14. C 3.9953 3.5525 0.4428 15. C 3.9781 3.2142 0.7639 16. H 0.9930 0.7539 0.2390 17. H 0.9912 0.7587 0.2326 18. H 0.9920 0.7594 0.2325 19. C 3.9768 3.2027 0.7741 20. H 0.9932 0.7498 0.2434 21. H 0.9920 0.7570 0.2350 22. H 0.9910 0.7591 0.2319 23. H 0.9678 0.7024 0.2653 24. O 1.9347 1.2897 0.6450 25. H 0.9830 0.7197 0.2633 26. H 0.9838 0.7321 0.2517 27. H 0.9916 0.7598 0.2319 28. H 0.9896 0.7743 0.2153 29. H 0.9896 0.7743 0.2153 $NRTSTR STR ! Wgt = 18.04% LONE 2 2 24 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 D 11 24 T 12 13 S 13 14 S 14 15 S 14 19 S 14 23 S 15 16 S 15 17 S 15 18 S 19 20 S 19 21 S 19 22 END END STR ! Wgt = 14.90% LONE 2 2 24 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 D 11 24 T 12 13 S 13 14 S 14 15 S 14 19 S 14 23 S 15 16 S 15 17 S 15 18 S 19 20 S 19 21 S 19 22 END END $END Maximum scratch memory used by NBO was 6069931 words Maximum scratch memory used by G09NBO was 356068 words Read Unf file /scratch/webmo-13362/112097/Gau-3438.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C13H14O2 NAtoms= 29 NBasis= 253 NBsUse= 253 ICharg= 0 Multip= 1 NE= 108 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 29 LenBuf= 4000 N= 29 0 0 0 0 Recovered energy= -654.196342255 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\C13H14O2\BESSELMAN\24-Apr-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C13H14O2\\0,1\C,0,0.,0.,0.\O,0,0.211093,1.405015,-0.01676\C,0,1.486 523,1.870763,-0.073144\C,0,1.620243,3.271757,-0.091054\C,0,2.876506,3. 84642,-0.148598\C,0,4.033231,3.04468,-0.189857\C,0,3.889103,1.653114,- 0.170993\C,0,2.62908,1.059459,-0.11309\H,0,2.54755,-0.021197,-0.099885 \H,0,4.774756,1.025477,-0.202048\C,0,5.360642,3.710151,-0.251765\C,0,6 .54251,2.859837,-0.298025\C,0,7.568677,2.212966,-0.342463\C,0,8.811934 ,1.43527,-0.378708\C,0,8.552329,-0.025443,-0.800098\H,0,8.053668,-0.07 4249,-1.77319\H,0,9.499899,-0.57108,-0.870048\H,0,7.918175,-0.533085,- 0.064727\C,0,9.539809,1.513353,0.980864\H,0,9.746219,2.550984,1.259339 \H,0,8.931273,1.061947,1.771901\H,0,10.49062,0.971484,0.926468\H,0,9.4 64909,1.896319,-1.134536\O,0,5.480133,4.932074,-0.264868\H,0,2.99641,4 .924774,-0.163342\H,0,0.719402,3.876495,-0.059122\H,0,-1.081589,-0.137 648,0.043808\H,0,0.390793,-0.475433,-0.908693\H,0,0.461694,-0.465121,0 .880338\\Version=EM64L-G09RevD.01\State=1-A\HF=-654.1963423\RMSD=7.143 e-09\Dipole=-0.1477832,-2.0251783,0.0489971\Quadrupole=9.7227088,-5.09 2482,-4.6302268,-0.2813238,-0.3625269,0.3353192\PG=C01 [X(C13H14O2)]\\ @ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 15 minutes 1.8 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:33:10 2017.