Entering Link 1 = C:\G09W\l1.exe PID= 2600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=H:\3rd year labs\computational\module 3\week 4\To Study the regioselectivit y of the Diels Alder Reaction\GUESS_TS_TRIAL_1_D_TWICE_MO.chk -------------------------------------------- # rhf/3-21g pop=(nbo,full) geom=modredundant -------------------------------------------- 1/18=120,38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.28811 -0.73114 -0.64378 C -1.35243 -1.37094 0.12614 C -1.3921 1.35399 0.08767 C -2.30708 0.66591 -0.66504 H -2.83747 -1.27648 -1.38705 H -2.87 1.17321 -1.4249 H -1.27839 2.41422 -0.04155 H -1.20927 -2.43089 0.0287 C -0.9558 0.79619 1.43128 H -0.01338 1.21766 1.74544 H -1.69421 1.13597 2.14977 C -0.92678 -0.76204 1.45123 H 0.03323 -1.13848 1.76887 H -1.64658 -1.11057 2.18415 C 1.44756 -1.13725 -0.20252 O 1.96654 0.01286 0.39332 C 1.42807 1.15152 -0.20769 C 0.38082 0.6831 -1.14502 C 0.39056 -0.69 -1.13909 H 0.06793 1.31149 -1.94368 H 0.08138 -1.32925 -1.93043 O 1.83737 -2.22789 0.07558 O 1.79841 2.24967 0.06756 The following ModRedundant input section has been read: B 3 18 D B 2 19 D Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288111 -0.731138 -0.643777 2 6 0 -1.352431 -1.370935 0.126137 3 6 0 -1.392097 1.353987 0.087666 4 6 0 -2.307075 0.665911 -0.665035 5 1 0 -2.837469 -1.276482 -1.387049 6 1 0 -2.870000 1.173211 -1.424899 7 1 0 -1.278389 2.414222 -0.041553 8 1 0 -1.209268 -2.430893 0.028698 9 6 0 -0.955801 0.796189 1.431275 10 1 0 -0.013376 1.217659 1.745444 11 1 0 -1.694208 1.135974 2.149769 12 6 0 -0.926782 -0.762044 1.451231 13 1 0 0.033229 -1.138480 1.768865 14 1 0 -1.646578 -1.110571 2.184146 15 6 0 1.447558 -1.137254 -0.202522 16 8 0 1.966541 0.012864 0.393315 17 6 0 1.428069 1.151517 -0.207690 18 6 0 0.380816 0.683102 -1.145015 19 6 0 0.390557 -0.690001 -1.139089 20 1 0 0.067932 1.311492 -1.943680 21 1 0 0.081379 -1.329249 -1.930431 22 8 0 1.837365 -2.227893 0.075576 23 8 0 1.798410 2.249668 0.067559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370257 0.000000 3 C 2.384449 2.725482 0.000000 4 C 1.397339 2.384542 1.370107 0.000000 5 H 1.073148 2.122261 3.344137 2.139045 0.000000 6 H 2.138993 3.343861 2.122435 1.073141 2.450201 7 H 3.357901 3.789593 1.074116 2.122149 4.226392 8 H 2.122567 1.074012 3.789752 3.358071 2.447048 9 C 2.900624 2.560689 1.518808 2.497485 3.972353 10 H 3.831528 3.334073 2.160483 3.372816 4.899873 11 H 3.412144 3.239829 2.095488 2.918850 4.431261 12 C 2.498646 1.519144 2.559964 2.902214 3.459943 13 H 3.372742 2.161630 3.327217 3.828409 4.268459 14 H 2.924497 2.095164 3.245618 3.421984 3.768180 15 C 3.783498 2.828880 3.788685 4.190775 4.447915 16 O 4.441977 3.605809 3.629391 4.450884 5.283050 17 C 4.188622 3.769003 2.842809 3.794243 5.047859 18 C 3.061778 2.973052 2.261152 2.730464 3.775700 19 C 2.724388 2.258866 2.976688 3.056214 3.290227 20 H 3.378317 3.673825 2.501971 2.773512 3.930496 21 H 2.761829 2.507393 3.666552 3.359554 2.969465 22 O 4.447167 3.303291 4.822804 5.108717 4.989842 23 O 5.107921 4.800000 3.313908 4.460940 6.003415 6 7 8 9 10 6 H 0.000000 7 H 2.446831 0.000000 8 H 4.226173 4.846117 0.000000 9 C 3.458906 2.211632 3.527822 0.000000 10 H 4.267710 2.495071 4.205866 1.079122 0.000000 11 H 3.763260 2.570742 4.178116 1.084865 1.730707 12 C 3.974095 3.527137 2.210985 1.558631 2.200022 13 H 4.896201 4.197576 2.498462 2.198884 2.356716 14 H 4.442705 4.184909 2.565238 2.163266 2.877579 15 C 5.047154 4.479920 2.964066 3.490506 3.387405 16 O 5.295700 4.060197 4.023762 3.198600 2.683255 17 C 4.467154 2.991144 4.454783 2.914670 2.428347 18 C 3.299446 2.639577 3.688216 2.904583 2.965787 19 C 3.766229 3.691364 2.637019 3.260094 3.481790 20 H 2.986587 2.578116 4.418932 3.564251 3.691213 21 H 3.902372 4.407993 2.591829 4.110267 4.473005 22 O 5.998185 5.592037 3.053748 4.334140 4.252709 23 O 5.017992 3.083128 5.563748 3.399706 2.676361 11 12 13 14 15 11 H 0.000000 12 C 2.163185 0.000000 13 H 2.881366 1.078989 0.000000 14 H 2.247313 1.084777 1.730604 0.000000 15 C 4.535585 2.917734 2.426251 3.907758 0.000000 16 O 4.212789 3.176631 2.637314 4.186145 1.395398 17 C 3.912348 3.458187 3.331131 4.504595 2.288860 18 C 3.920002 3.246345 3.453936 4.290793 2.310828 19 C 4.300816 2.906945 2.963952 3.920547 1.481366 20 H 4.460075 4.100540 4.448208 5.083786 3.306260 21 H 5.087049 3.574038 3.704525 4.468042 2.211103 22 O 5.299989 3.417843 2.703508 4.222835 1.191126 23 O 4.215957 4.290877 4.182087 5.257289 3.415740 16 17 18 19 20 16 O 0.000000 17 C 1.395597 0.000000 18 C 2.308723 1.481462 0.000000 19 C 2.307814 2.309789 1.373150 0.000000 20 H 3.279130 2.211159 1.063314 2.181153 0.000000 21 H 3.279466 3.306903 2.180848 1.063227 2.640808 22 O 2.266856 3.415871 3.476387 2.435934 4.442469 23 O 2.266644 1.191155 2.435988 3.475587 2.814216 21 22 23 21 H 0.000000 22 O 2.813381 0.000000 23 O 4.443963 4.477738 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288111 -0.731138 -0.643777 2 6 0 -1.352431 -1.370935 0.126137 3 6 0 -1.392097 1.353987 0.087666 4 6 0 -2.307075 0.665911 -0.665035 5 1 0 -2.837469 -1.276482 -1.387049 6 1 0 -2.870000 1.173211 -1.424899 7 1 0 -1.278389 2.414222 -0.041553 8 1 0 -1.209268 -2.430893 0.028698 9 6 0 -0.955801 0.796189 1.431275 10 1 0 -0.013376 1.217659 1.745444 11 1 0 -1.694208 1.135974 2.149769 12 6 0 -0.926782 -0.762044 1.451231 13 1 0 0.033229 -1.138480 1.768865 14 1 0 -1.646578 -1.110571 2.184146 15 6 0 1.447558 -1.137254 -0.202522 16 8 0 1.966541 0.012864 0.393315 17 6 0 1.428069 1.151517 -0.207690 18 6 0 0.380816 0.683102 -1.145015 19 6 0 0.390557 -0.690001 -1.139089 20 1 0 0.067932 1.311492 -1.943680 21 1 0 0.081379 -1.329249 -1.930431 22 8 0 1.837365 -2.227893 0.075576 23 8 0 1.798410 2.249668 0.067559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025009 0.9008343 0.6865819 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3053058762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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(RHF) = -605.603586315 A.U. after 16 cycles Convg = 0.8340D-08 -V/T = 2.0019 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52369 -20.47528 -20.47477 -11.35479 -11.35387 Alpha occ. eigenvalues -- -11.22307 -11.22231 -11.22175 -11.22132 -11.19554 Alpha occ. eigenvalues -- -11.19505 -11.19406 -11.19369 -1.50656 -1.44274 Alpha occ. eigenvalues -- -1.39046 -1.17844 -1.11759 -1.04652 -1.04311 Alpha occ. eigenvalues -- -0.94130 -0.87693 -0.84851 -0.83769 -0.79473 Alpha occ. eigenvalues -- -0.73203 -0.70678 -0.69605 -0.69209 -0.65792 Alpha occ. eigenvalues -- -0.63641 -0.63093 -0.61807 -0.61489 -0.60928 Alpha occ. eigenvalues -- -0.57846 -0.57405 -0.57254 -0.51845 -0.51757 Alpha occ. eigenvalues -- -0.49793 -0.48475 -0.47217 -0.46044 -0.44073 Alpha occ. eigenvalues -- -0.35524 -0.32321 Alpha virt. eigenvalues -- 0.05817 0.09582 0.21746 0.22496 0.23859 Alpha virt. eigenvalues -- 0.27479 0.28355 0.28735 0.30194 0.30699 Alpha virt. eigenvalues -- 0.33300 0.33923 0.35532 0.36077 0.38311 Alpha virt. eigenvalues -- 0.38928 0.40569 0.41114 0.42106 0.44823 Alpha virt. eigenvalues -- 0.47682 0.49053 0.56528 0.57762 0.64786 Alpha virt. eigenvalues -- 0.67557 0.68335 0.72600 0.83607 0.88136 Alpha virt. eigenvalues -- 0.89041 0.90472 0.93511 0.94386 0.98036 Alpha virt. eigenvalues -- 0.98419 1.00149 1.01703 1.03197 1.03620 Alpha virt. eigenvalues -- 1.07201 1.07858 1.07993 1.10524 1.11768 Alpha virt. eigenvalues -- 1.13188 1.16330 1.18564 1.21665 1.23281 Alpha virt. eigenvalues -- 1.26227 1.26631 1.29436 1.29755 1.30167 Alpha virt. eigenvalues -- 1.32030 1.33755 1.34164 1.35395 1.38438 Alpha virt. eigenvalues -- 1.40044 1.42161 1.43180 1.50901 1.54292 Alpha virt. eigenvalues -- 1.60812 1.64326 1.70218 1.76918 1.77309 Alpha virt. eigenvalues -- 1.82448 1.88874 1.90568 1.93127 1.93698 Alpha virt. eigenvalues -- 1.96306 1.96598 2.00691 2.02871 2.09147 Alpha virt. eigenvalues -- 2.14257 2.16492 2.32374 2.43119 2.51558 Alpha virt. eigenvalues -- 2.64019 3.29797 3.57314 3.74248 3.96341 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.52369 -20.47528 -20.47477 -11.35479 -11.35387 1 1 C 1S 0.00001 0.00003 -0.00001 -0.00038 -0.00038 2 2S 0.00006 0.00018 -0.00010 -0.00072 -0.00061 3 2PX -0.00001 0.00001 -0.00009 0.00005 0.00012 4 2PY 0.00002 -0.00007 -0.00011 0.00003 -0.00021 5 2PZ -0.00006 0.00006 0.00001 0.00005 0.00014 6 3S 0.00019 -0.00177 -0.00139 0.00739 0.00465 7 3PX -0.00013 -0.00146 0.00011 0.00304 0.00172 8 3PY -0.00052 0.00226 0.00114 0.00159 -0.00068 9 3PZ -0.00025 -0.00112 0.00006 0.00241 0.00132 10 2 C 1S 0.00000 0.00002 0.00002 -0.00022 0.00014 11 2S 0.00002 0.00024 0.00021 0.00031 0.00040 12 2PX 0.00004 0.00045 0.00039 -0.00061 -0.00066 13 2PY -0.00023 0.00007 0.00022 0.00008 0.00045 14 2PZ -0.00016 0.00030 0.00025 -0.00021 -0.00016 15 3S 0.00026 0.00148 0.00018 -0.00717 -0.00382 16 3PX 0.00023 -0.00279 -0.00157 0.00120 0.00295 17 3PY 0.00205 -0.00020 -0.00126 -0.00553 -0.00421 18 3PZ 0.00160 -0.00281 -0.00211 0.00019 0.00173 19 3 C 1S 0.00000 -0.00002 0.00001 0.00015 0.00014 20 2S 0.00002 -0.00019 0.00016 -0.00038 0.00044 21 2PX 0.00002 -0.00036 0.00043 0.00050 -0.00065 22 2PY 0.00023 0.00002 -0.00020 0.00007 -0.00046 23 2PZ -0.00017 -0.00025 0.00032 0.00019 -0.00017 24 3S 0.00016 -0.00141 0.00077 0.00708 -0.00426 25 3PX 0.00036 0.00238 -0.00182 -0.00048 0.00267 26 3PY -0.00199 0.00011 0.00098 -0.00521 0.00459 27 3PZ 0.00173 0.00237 -0.00254 0.00027 0.00158 28 4 C 1S 0.00000 -0.00003 0.00000 0.00034 -0.00041 29 2S 0.00005 -0.00019 -0.00003 0.00065 -0.00067 30 2PX -0.00002 -0.00002 -0.00009 -0.00004 0.00011 31 2PY -0.00004 -0.00006 0.00012 0.00003 0.00022 32 2PZ -0.00006 -0.00006 0.00002 -0.00004 0.00015 33 3S 0.00025 0.00142 -0.00190 -0.00679 0.00504 34 3PX -0.00008 0.00137 -0.00020 -0.00293 0.00188 35 3PY 0.00061 0.00212 -0.00133 0.00160 0.00062 36 3PZ -0.00023 0.00102 -0.00010 -0.00235 0.00133 37 5 H 1S -0.00009 0.00008 0.00020 0.00003 -0.00011 38 2S -0.00011 -0.00005 0.00024 0.00083 0.00018 39 6 H 1S -0.00010 -0.00005 0.00021 -0.00006 -0.00011 40 2S -0.00012 0.00007 0.00020 -0.00085 0.00021 41 7 H 1S 0.00008 -0.00010 -0.00005 0.00020 -0.00045 42 2S 0.00146 0.00031 -0.00086 0.00157 -0.00150 43 8 H 1S 0.00007 0.00012 -0.00005 -0.00027 -0.00048 44 2S 0.00150 -0.00050 -0.00084 -0.00171 -0.00138 45 9 C 1S 0.00006 0.00010 -0.00007 0.00146 -0.00038 46 2S 0.00053 0.00052 -0.00040 0.00223 -0.00031 47 2PX 0.00028 -0.00010 0.00005 0.00100 -0.00057 48 2PY -0.00022 0.00007 0.00014 -0.00021 0.00044 49 2PZ -0.00024 0.00039 -0.00038 -0.00096 0.00078 50 3S -0.00111 -0.00421 0.00327 -0.00791 -0.00230 51 3PX -0.00029 -0.00060 0.00018 -0.00387 0.00034 52 3PY 0.00034 -0.00113 0.00074 0.00504 -0.00223 53 3PZ 0.00181 -0.00092 0.00019 0.00721 -0.00344 54 10 H 1S 0.00029 -0.00033 0.00015 0.00154 -0.00085 55 2S -0.00120 0.00344 -0.00216 -0.00226 0.00424 56 11 H 1S -0.00004 0.00035 -0.00022 -0.00036 0.00038 57 2S -0.00076 0.00066 -0.00041 -0.00356 0.00197 58 12 C 1S 0.00006 -0.00011 -0.00007 -0.00141 -0.00027 59 2S 0.00052 -0.00061 -0.00041 -0.00215 -0.00014 60 2PX 0.00028 0.00008 -0.00001 -0.00096 -0.00048 61 2PY 0.00020 0.00003 -0.00017 -0.00019 -0.00043 62 2PZ -0.00026 -0.00044 -0.00029 0.00101 0.00073 63 3S -0.00099 0.00478 0.00298 0.00739 -0.00296 64 3PX -0.00027 0.00074 0.00033 0.00341 -0.00012 65 3PY -0.00019 -0.00119 -0.00038 0.00513 0.00184 66 3PZ 0.00185 0.00088 -0.00020 -0.00741 -0.00301 67 13 H 1S 0.00025 0.00036 0.00005 -0.00155 -0.00075 68 2S -0.00119 -0.00374 -0.00158 0.00274 0.00420 69 14 H 1S -0.00005 -0.00038 -0.00015 0.00039 0.00036 70 2S -0.00077 -0.00066 -0.00018 0.00356 0.00172 71 15 C 1S -0.00049 0.00055 0.00016 0.72428 0.67064 72 2S -0.00111 0.00376 0.00028 0.07547 0.06376 73 2PX 0.00092 0.00113 0.00042 -0.00040 -0.00033 74 2PY 0.00165 -0.00030 -0.00162 0.00123 -0.00042 75 2PZ 0.00057 0.00047 0.00003 0.00068 0.00063 76 3S 0.01361 0.01112 0.01282 -0.05081 -0.03103 77 3PX 0.00276 0.00999 0.00576 0.01884 0.00830 78 3PY 0.01436 -0.03159 -0.01604 -0.02540 -0.00262 79 3PZ 0.00536 0.00848 0.00425 0.01259 0.00389 80 16 O 1S 0.98384 0.00028 0.00306 0.00000 0.00003 81 2S 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-0.00105 -0.00011 0.00122 0.00056 0.00029 102 2PZ -0.00044 -0.00021 -0.00032 -0.00038 -0.00048 103 3S 0.00032 -0.02137 0.00239 -0.03499 0.01519 104 3PX -0.00228 -0.00304 0.00383 -0.01283 0.00639 105 3PY 0.00551 0.01461 -0.00800 0.00254 0.00133 106 3PZ -0.00306 -0.00551 0.00526 -0.01344 0.00692 107 19 C 1S 0.00010 -0.00014 -0.00008 -0.00073 -0.00185 108 2S 0.00021 -0.00050 -0.00072 -0.00198 -0.00261 109 2PX -0.00046 0.00067 -0.00012 0.00037 -0.00053 110 2PY 0.00104 -0.00030 -0.00118 0.00053 -0.00035 111 2PZ -0.00045 0.00015 -0.00036 0.00035 -0.00051 112 3S 0.00029 0.02151 -0.00099 0.03588 0.01262 113 3PX -0.00223 0.00343 0.00323 0.01332 0.00551 114 3PY -0.00561 0.01584 0.00554 0.00283 -0.00128 115 3PZ -0.00309 0.00620 0.00445 0.01380 0.00594 116 20 H 1S -0.00109 -0.00083 0.00134 0.00038 -0.00069 117 2S -0.00209 -0.00304 0.00402 -0.00251 0.00235 118 21 H 1S -0.00110 0.00104 0.00119 -0.00039 -0.00065 119 2S -0.00214 0.00368 0.00353 0.00268 0.00221 120 22 O 1S -0.00227 0.75382 0.63247 0.00031 -0.00002 121 2S -0.00068 0.07903 0.06479 0.00302 0.00014 122 2PX 0.00030 -0.00124 -0.00096 0.00047 0.00049 123 2PY 0.00029 0.00348 0.00288 -0.00035 -0.00035 124 2PZ 0.00043 -0.00085 -0.00071 0.00030 0.00028 125 3S 0.00304 -0.05407 -0.03824 -0.01365 0.00021 126 3PX -0.00203 0.00492 0.00333 -0.00007 -0.00089 127 3PY -0.00145 -0.01357 -0.00991 -0.00623 -0.00327 128 3PZ -0.00257 0.00323 0.00246 0.00019 -0.00013 129 23 O 1S -0.00225 -0.63269 0.75363 -0.00031 0.00000 130 2S -0.00067 -0.06660 0.07751 -0.00298 0.00037 131 2PX 0.00031 0.00099 -0.00110 -0.00042 0.00052 132 2PY -0.00028 0.00295 -0.00346 -0.00033 0.00038 133 2PZ 0.00043 0.00071 -0.00084 -0.00028 0.00030 134 3S 0.00300 0.04663 -0.04702 0.01353 -0.00081 135 3PX -0.00205 -0.00405 0.00392 0.00013 -0.00095 136 3PY 0.00142 -0.01172 0.01219 -0.00595 0.00372 137 3PZ -0.00257 -0.00275 0.00295 -0.00014 -0.00015 6 7 8 9 10 O O O O O Eigenvalues -- -11.22307 -11.22231 -11.22175 -11.22132 -11.19554 1 1 C 1S 0.00448 0.00084 -0.00153 -0.00445 0.88673 2 2S -0.00131 -0.00062 -0.00241 -0.00218 0.09211 3 2PX 0.00050 0.00011 -0.00069 -0.00078 0.00175 4 2PY 0.00054 -0.00049 0.00068 -0.00025 0.00097 5 2PZ -0.00041 -0.00032 -0.00082 -0.00049 0.00054 6 3S 0.03739 0.00354 0.01970 0.00730 -0.09343 7 3PX 0.01734 0.00194 0.00843 0.00262 -0.01601 8 3PY 0.00258 -0.00159 -0.00378 -0.00126 -0.01669 9 3PZ 0.01775 0.00120 0.00911 0.00207 -0.01077 10 2 C 1S 0.58919 0.25475 0.65684 0.36455 -0.00255 11 2S 0.06920 0.02791 0.06601 0.03557 -0.00190 12 2PX 0.00134 0.00052 0.00018 -0.00016 0.00052 13 2PY 0.00284 0.00026 0.00073 -0.00046 -0.00042 14 2PZ -0.00020 -0.00036 -0.00037 0.00000 -0.00017 15 3S -0.08677 -0.02512 -0.05381 -0.02507 0.02406 16 3PX 0.00046 -0.00264 0.00598 0.00174 -0.00921 17 3PY -0.02823 -0.00188 -0.00799 0.00034 0.01111 18 3PZ 0.00099 0.00203 -0.00010 -0.00034 -0.00695 19 3 C 1S -0.45322 0.57748 -0.17337 0.63831 0.00395 20 2S -0.05400 0.06372 -0.01710 0.06265 0.00066 21 2PX -0.00114 0.00105 -0.00005 -0.00013 0.00026 22 2PY 0.00250 -0.00145 0.00064 0.00006 0.00023 23 2PZ -0.00004 -0.00044 0.00016 -0.00020 0.00059 24 3S 0.07130 -0.06510 0.01466 -0.04640 -0.01490 25 3PX -0.00056 -0.00129 -0.00390 0.00520 0.00416 26 3PY -0.02553 0.01381 -0.00461 0.00326 0.00737 27 3PZ 0.00060 0.00157 0.00052 -0.00053 0.00259 28 4 C 1S -0.00351 0.00239 -0.00120 -0.00467 -0.42429 29 2S 0.00109 -0.00145 0.00022 -0.00306 -0.04673 30 2PX -0.00041 0.00016 0.00005 -0.00106 -0.00103 31 2PY 0.00061 0.00003 0.00079 -0.00030 0.00121 32 2PZ 0.00024 -0.00061 0.00018 -0.00083 -0.00055 33 3S -0.03335 0.02080 -0.00779 0.01578 0.06616 34 3PX -0.01545 0.00970 -0.00341 0.00615 0.01241 35 3PY 0.00220 0.00186 -0.00197 0.00371 -0.01935 36 3PZ -0.01605 0.00949 -0.00442 0.00619 0.00942 37 5 H 1S 0.00047 -0.00044 -0.00024 -0.00034 -0.00151 38 2S 0.00525 0.00139 0.00154 0.00079 0.00542 39 6 H 1S -0.00059 -0.00026 -0.00012 -0.00040 0.00050 40 2S -0.00442 0.00342 -0.00008 0.00120 -0.00007 41 7 H 1S 0.00043 0.00013 0.00044 -0.00090 -0.00013 42 2S 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-0.00144 -0.00032 0.00030 0.00048 0.00084 63 3S 0.03125 0.00317 0.01350 0.00349 0.00721 64 3PX -0.00756 -0.00049 -0.00265 0.00005 -0.00327 65 3PY 0.00295 -0.00209 0.00058 -0.00122 -0.00041 66 3PZ -0.01474 -0.00201 -0.00838 -0.00292 -0.00058 67 13 H 1S -0.00112 -0.00032 -0.00060 -0.00028 0.00006 68 2S 0.00348 0.00057 0.00100 -0.00005 0.00110 69 14 H 1S -0.00160 -0.00003 -0.00098 -0.00026 -0.00058 70 2S 0.00007 -0.00048 0.00264 0.00143 -0.00225 71 15 C 1S 0.00018 -0.00102 0.00049 0.00073 0.00009 72 2S 0.00194 0.00216 -0.00090 -0.00094 -0.00061 73 2PX 0.00126 -0.00025 0.00009 0.00045 -0.00025 74 2PY -0.00008 0.00020 -0.00012 -0.00011 0.00015 75 2PZ 0.00081 -0.00036 0.00012 0.00047 -0.00002 76 3S -0.02998 -0.01537 0.01505 0.00277 0.00833 77 3PX 0.01217 0.00724 -0.00508 -0.00146 -0.00305 78 3PY -0.00983 -0.00403 0.00354 0.00091 0.00043 79 3PZ 0.00662 0.00597 -0.00543 -0.00182 -0.00381 80 16 O 1S -0.00001 -0.00006 0.00000 0.00002 0.00000 81 2S 0.00000 -0.00002 -0.00002 -0.00006 0.00002 82 2PX -0.00005 -0.00019 -0.00002 0.00005 0.00000 83 2PY -0.00014 0.00000 0.00012 -0.00005 0.00014 84 2PZ 0.00000 -0.00004 0.00003 0.00009 -0.00002 85 3S 0.00066 0.00299 0.00010 -0.00102 -0.00020 86 3PX -0.00017 -0.00122 0.00000 0.00049 0.00007 87 3PY -0.00194 0.00033 0.00044 -0.00016 -0.00059 88 3PZ -0.00032 -0.00146 -0.00006 0.00050 0.00021 89 17 C 1S -0.00055 -0.00085 -0.00018 0.00093 0.00002 90 2S -0.00104 0.00254 0.00074 -0.00152 0.00022 91 2PX -0.00126 0.00015 0.00019 0.00035 0.00021 92 2PY -0.00018 -0.00014 -0.00007 0.00017 0.00009 93 2PZ -0.00089 -0.00004 0.00014 0.00044 0.00013 94 3S 0.02305 -0.02076 -0.01464 0.01412 -0.00542 95 3PX -0.00884 0.00955 0.00514 -0.00536 0.00208 96 3PY -0.00765 0.00639 0.00365 -0.00378 -0.00032 97 3PZ -0.00418 0.00628 0.00470 -0.00564 0.00226 98 18 C 1S 0.34103 -0.54392 -0.43419 0.61284 -0.00119 99 2S 0.04362 -0.05941 -0.04645 0.06006 0.00013 100 2PX -0.00028 0.00056 -0.00033 0.00035 -0.00079 101 2PY 0.00002 -0.00028 0.00124 0.00003 0.00001 102 2PZ 0.00214 -0.00164 -0.00092 0.00058 -0.00046 103 3S -0.08273 0.05094 0.05467 -0.04178 0.00060 104 3PX -0.00373 0.00153 0.00836 -0.00720 0.00712 105 3PY 0.02380 0.00343 -0.01376 0.00391 0.00129 106 3PZ -0.02292 0.01185 0.00737 -0.00411 0.00569 107 19 C 1S -0.55782 -0.53168 0.56968 0.24060 0.00385 108 2S -0.06653 -0.05497 0.05751 0.02123 -0.00020 109 2PX 0.00039 0.00025 0.00055 0.00003 0.00165 110 2PY 0.00001 -0.00007 0.00098 -0.00081 -0.00003 111 2PZ -0.00267 -0.00103 0.00067 -0.00007 0.00059 112 3S 0.09933 0.03419 -0.05612 0.00064 -0.00195 113 3PX 0.00458 0.00318 -0.01009 -0.00046 -0.01008 114 3PY 0.02219 -0.00745 -0.01453 0.00686 0.00152 115 3PZ 0.02605 0.00499 -0.00555 0.00134 -0.00707 116 20 H 1S 0.00028 0.00012 0.00053 -0.00169 0.00115 117 2S -0.00255 -0.00627 -0.00187 0.00562 0.00159 118 21 H 1S -0.00007 0.00052 -0.00138 -0.00100 -0.00154 119 2S -0.00009 -0.00741 0.00315 0.00387 -0.00187 120 22 O 1S 0.00001 0.00003 0.00004 -0.00002 0.00001 121 2S 0.00017 0.00042 0.00026 -0.00021 0.00010 122 2PX 0.00020 0.00001 -0.00012 0.00004 -0.00002 123 2PY 0.00000 0.00010 -0.00004 -0.00006 -0.00001 124 2PZ 0.00007 -0.00002 -0.00012 0.00000 -0.00014 125 3S -0.00122 -0.00132 -0.00066 0.00066 -0.00058 126 3PX -0.00180 -0.00069 0.00105 -0.00004 0.00043 127 3PY 0.00024 -0.00028 -0.00035 0.00022 -0.00009 128 3PZ -0.00080 -0.00054 0.00107 0.00015 0.00086 129 23 O 1S 0.00001 0.00004 -0.00003 0.00001 -0.00002 130 2S 0.00006 0.00051 -0.00020 -0.00005 -0.00015 131 2PX -0.00020 0.00005 0.00013 -0.00005 0.00003 132 2PY -0.00004 -0.00008 -0.00002 0.00007 0.00000 133 2PZ -0.00008 -0.00003 0.00009 -0.00008 0.00007 134 3S 0.00037 -0.00176 0.00049 0.00029 0.00080 135 3PX 0.00153 -0.00103 -0.00103 0.00074 -0.00040 136 3PY 0.00042 0.00023 -0.00035 0.00004 -0.00014 137 3PZ 0.00063 -0.00047 -0.00087 0.00087 -0.00052 11 12 13 14 15 O O O O O Eigenvalues -- -11.19505 -11.19406 -11.19369 -1.50656 -1.44274 1 1 C 1S 0.42098 0.07054 0.07931 -0.00049 -0.00027 2 2S 0.03952 0.00670 0.00687 0.00081 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orbital populations: 1 1 1 C 1S 1.98841 2 2S 0.39301 3 2PX 0.49408 4 2PY 0.60828 5 2PZ 0.52122 6 3S 0.89269 7 3PX 0.46956 8 3PY 0.32064 9 3PZ 0.51988 10 2 C 1S 1.99018 11 2S 0.37804 12 2PX 0.45228 13 2PY 0.57221 14 2PZ 0.52036 15 3S 1.01975 16 3PX 0.41183 17 3PY 0.52069 18 3PZ 0.38341 19 3 C 1S 1.99018 20 2S 0.37814 21 2PX 0.44775 22 2PY 0.57476 23 2PZ 0.52239 24 3S 1.01928 25 3PX 0.41314 26 3PY 0.51736 27 3PZ 0.38448 28 4 C 1S 1.98840 29 2S 0.39302 30 2PX 0.49326 31 2PY 0.60937 32 2PZ 0.52134 33 3S 0.89189 34 3PX 0.47580 35 3PY 0.31130 36 3PZ 0.52365 37 5 H 1S 0.47596 38 2S 0.28104 39 6 H 1S 0.47594 40 2S 0.28116 41 7 H 1S 0.47512 42 2S 0.26296 43 8 H 1S 0.47503 44 2S 0.26214 45 9 C 1S 1.98950 46 2S 0.34456 47 2PX 0.56582 48 2PY 0.52237 49 2PZ 0.52781 50 3S 1.12289 51 3PX 0.58478 52 3PY 0.39525 53 3PZ 0.40154 54 10 H 1S 0.47378 55 2S 0.26892 56 11 H 1S 0.46836 57 2S 0.27663 58 12 C 1S 1.98949 59 2S 0.34459 60 2PX 0.56645 61 2PY 0.52128 62 2PZ 0.52835 63 3S 1.12285 64 3PX 0.58533 65 3PY 0.39082 66 3PZ 0.40566 67 13 H 1S 0.47391 68 2S 0.26816 69 14 H 1S 0.46833 70 2S 0.27648 71 15 C 1S 1.98805 72 2S 0.42600 73 2PX 0.47611 74 2PY 0.58345 75 2PZ 0.45553 76 3S 0.53560 77 3PX 0.32816 78 3PY -0.02824 79 3PZ 0.33807 80 16 O 1S 1.98701 81 2S 0.40915 82 2PX 0.76698 83 2PY 0.57338 84 2PZ 0.75607 85 3S 1.55510 86 3PX 0.96882 87 3PY 0.73671 88 3PZ 0.96305 89 17 C 1S 1.98804 90 2S 0.42616 91 2PX 0.47324 92 2PY 0.58621 93 2PZ 0.45552 94 3S 0.53532 95 3PX 0.33038 96 3PY -0.02969 97 3PZ 0.33767 98 18 C 1S 1.99002 99 2S 0.37296 100 2PX 0.46702 101 2PY 0.61061 102 2PZ 0.52092 103 3S 1.00906 104 3PX 0.48957 105 3PY 0.33845 106 3PZ 0.55249 107 19 C 1S 1.99004 108 2S 0.37300 109 2PX 0.46757 110 2PY 0.61142 111 2PZ 0.51912 112 3S 1.01015 113 3PX 0.48493 114 3PY 0.34270 115 3PZ 0.55200 116 20 H 1S 0.47025 117 2S 0.24188 118 21 H 1S 0.47046 119 2S 0.24182 120 22 O 1S 1.98766 121 2S 0.42911 122 2PX 0.70148 123 2PY 0.69326 124 2PZ 0.68658 125 3S 1.57035 126 3PX 0.85938 127 3PY 0.79885 128 3PZ 0.85627 129 23 O 1S 1.98766 130 2S 0.42906 131 2PX 0.70240 132 2PY 0.69168 133 2PZ 0.68725 134 3S 1.57071 135 3PX 0.86121 136 3PY 0.79645 137 3PZ 0.85705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267155 0.441153 -0.103411 0.422083 0.404809 -0.034976 2 C 0.441153 5.467606 -0.041924 -0.103411 -0.036872 0.002526 3 C -0.103411 -0.041924 5.464792 0.441509 0.002526 -0.036791 4 C 0.422083 -0.103411 0.441509 5.267620 -0.034928 0.404828 5 H 0.404809 -0.036872 0.002526 -0.034928 0.422287 -0.001635 6 H -0.034976 0.002526 -0.036791 0.404828 -0.001635 0.422336 7 H 0.003164 0.000025 0.397415 -0.036557 -0.000032 -0.002024 8 H -0.036254 0.396854 0.000029 0.003161 -0.002018 -0.000032 9 C 0.009964 -0.063597 0.264105 -0.105807 -0.000001 0.001916 10 H -0.000269 0.002903 -0.042744 0.003863 0.000001 -0.000026 11 H 0.000193 0.003722 -0.053726 -0.002032 -0.000006 -0.000025 12 C -0.105425 0.263928 -0.063681 0.009955 0.001917 -0.000001 13 H 0.003815 -0.042684 0.002887 -0.000262 -0.000026 0.000001 14 H -0.001932 -0.053549 0.003734 0.000147 -0.000026 -0.000006 15 C -0.000004 -0.006122 0.001180 0.000287 -0.000020 0.000002 16 O -0.000013 -0.000495 -0.000396 -0.000014 0.000000 0.000000 17 C 0.000284 0.001224 -0.005280 0.000064 0.000002 -0.000019 18 C -0.030365 -0.019780 0.045993 -0.026633 -0.000006 0.000894 19 C -0.027081 0.046548 -0.019504 -0.030782 0.000887 -0.000005 20 H -0.000011 0.000604 -0.009635 -0.005083 0.000000 0.000133 21 H -0.005133 -0.009624 0.000609 -0.000012 0.000141 0.000001 22 O 0.000031 -0.000293 0.000001 0.000002 0.000000 0.000000 23 O 0.000002 0.000001 -0.000191 0.000030 0.000000 0.000000 7 8 9 10 11 12 1 C 0.003164 -0.036254 0.009964 -0.000269 0.000193 -0.105425 2 C 0.000025 0.396854 -0.063597 0.002903 0.003722 0.263928 3 C 0.397415 0.000029 0.264105 -0.042744 -0.053726 -0.063681 4 C -0.036557 0.003161 -0.105807 0.003863 -0.002032 0.009955 5 H -0.000032 -0.002018 -0.000001 0.000001 -0.000006 0.001917 6 H -0.002024 -0.000032 0.001916 -0.000026 -0.000025 -0.000001 7 H 0.415489 0.000001 -0.032992 -0.000625 -0.000839 0.002203 8 H 0.000001 0.414897 0.002204 -0.000038 -0.000021 -0.033064 9 C -0.032992 0.002204 5.494954 0.379946 0.397070 0.219266 10 H -0.000625 -0.000038 0.379946 0.457546 -0.025286 -0.032720 11 H -0.000839 -0.000021 0.397070 -0.025286 0.472374 -0.043500 12 C 0.002203 -0.033064 0.219266 -0.032720 -0.043500 5.494767 13 H -0.000039 -0.000577 -0.032932 -0.004036 0.001892 0.380170 14 H -0.000021 -0.000904 -0.043427 0.001829 -0.006061 0.396592 15 C -0.000021 0.000799 0.002141 -0.000154 0.000004 -0.017720 16 O 0.000021 0.000023 0.000834 0.000296 0.000023 0.000859 17 C 0.000721 -0.000022 -0.018397 0.003082 0.000042 0.002094 18 C -0.009758 0.000456 -0.015590 -0.004759 0.001206 -0.002756 19 C 0.000435 -0.010029 -0.002506 0.000528 -0.000020 -0.015720 20 H 0.000216 -0.000007 0.000196 0.000036 0.000001 0.000015 21 H -0.000007 0.000216 0.000010 -0.000008 0.000001 0.000216 22 O 0.000000 0.001490 0.000035 -0.000007 0.000000 -0.002605 23 O 0.001303 0.000000 -0.002862 0.003336 -0.000019 0.000034 13 14 15 16 17 18 1 C 0.003815 -0.001932 -0.000004 -0.000013 0.000284 -0.030365 2 C -0.042684 -0.053549 -0.006122 -0.000495 0.001224 -0.019780 3 C 0.002887 0.003734 0.001180 -0.000396 -0.005280 0.045993 4 C -0.000262 0.000147 0.000287 -0.000014 0.000064 -0.026633 5 H -0.000026 -0.000026 -0.000020 0.000000 0.000002 -0.000006 6 H 0.000001 -0.000006 0.000002 0.000000 -0.000019 0.000894 7 H -0.000039 -0.000021 -0.000021 0.000021 0.000721 -0.009758 8 H -0.000577 -0.000904 0.000799 0.000023 -0.000022 0.000456 9 C -0.032932 -0.043427 0.002141 0.000834 -0.018397 -0.015590 10 H -0.004036 0.001829 -0.000154 0.000296 0.003082 -0.004759 11 H 0.001892 -0.006061 0.000004 0.000023 0.000042 0.001206 12 C 0.380170 0.396592 -0.017720 0.000859 0.002094 -0.002756 13 H 0.457216 -0.025131 0.002545 0.000918 -0.000217 0.000617 14 H -0.025131 0.472339 0.000026 0.000030 0.000004 -0.000018 15 C 0.002545 0.000026 4.407117 0.184247 -0.082153 -0.075123 16 O 0.000918 0.000030 0.184247 8.640036 0.185890 -0.104612 17 C -0.000217 0.000004 -0.082153 0.185890 4.406073 0.145584 18 C 0.000617 -0.000018 -0.075123 -0.104612 0.145584 5.966570 19 C -0.004758 0.001206 0.144452 -0.104073 -0.076032 0.186798 20 H -0.000008 0.000001 0.002247 0.001389 -0.025823 0.395261 21 H 0.000033 0.000002 -0.025771 0.001395 0.002265 -0.024540 22 O 0.002656 -0.000021 0.566024 -0.045033 -0.001288 0.003673 23 O -0.000011 0.000000 -0.001260 -0.045063 0.564743 -0.082016 19 20 21 22 23 1 C -0.027081 -0.000011 -0.005133 0.000031 0.000002 2 C 0.046548 0.000604 -0.009624 -0.000293 0.000001 3 C -0.019504 -0.009635 0.000609 0.000001 -0.000191 4 C -0.030782 -0.005083 -0.000012 0.000002 0.000030 5 H 0.000887 0.000000 0.000141 0.000000 0.000000 6 H -0.000005 0.000133 0.000001 0.000000 0.000000 7 H 0.000435 0.000216 -0.000007 0.000000 0.001303 8 H -0.010029 -0.000007 0.000216 0.001490 0.000000 9 C -0.002506 0.000196 0.000010 0.000035 -0.002862 10 H 0.000528 0.000036 -0.000008 -0.000007 0.003336 11 H -0.000020 0.000001 0.000001 0.000000 -0.000019 12 C -0.015720 0.000015 0.000216 -0.002605 0.000034 13 H -0.004758 -0.000008 0.000033 0.002656 -0.000011 14 H 0.001206 0.000001 0.000002 -0.000021 0.000000 15 C 0.144452 0.002247 -0.025771 0.566024 -0.001260 16 O -0.104073 0.001389 0.001395 -0.045033 -0.045063 17 C -0.076032 -0.025823 0.002265 -0.001288 0.564743 18 C 0.186798 0.395261 -0.024540 0.003673 -0.082016 19 C 5.968609 -0.024632 0.395158 -0.082192 0.003653 20 H -0.024632 0.378266 -0.000123 -0.000003 -0.000916 21 H 0.395158 -0.000123 0.378369 -0.000916 -0.000003 22 O -0.082192 -0.000003 -0.000916 8.141399 -0.000001 23 O 0.003653 -0.000916 -0.000003 -0.000001 8.142719 Mulliken atomic charges: 1 1 C -0.207778 2 C -0.248742 3 C -0.247498 4 C -0.208026 5 H 0.243001 6 H 0.242904 7 H 0.261922 8 H 0.262834 9 C -0.454528 10 H 0.257306 11 H 0.255007 12 C -0.454824 13 H 0.257931 14 H 0.255186 15 C 0.897275 16 O -0.716262 17 C 0.897159 18 C -0.351095 19 C -0.350940 20 H 0.287876 21 H 0.287721 22 O -0.582951 23 O -0.583478 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035223 2 C 0.014092 3 C 0.014424 4 C 0.034878 9 C 0.057784 12 C 0.058293 15 C 0.897275 16 O -0.716262 17 C 0.897159 18 C -0.063219 19 C -0.063218 22 O -0.582951 23 O -0.583478 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.4892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5212 Y= -0.0472 Z= -2.2018 Tot= 5.9442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9967 YY= -84.6327 ZZ= -70.1171 XY= 0.0140 XZ= -2.0799 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7479 YY= -4.3838 ZZ= 10.1317 XY= 0.0140 XZ= -2.0799 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4514 YYY= -0.6636 ZZZ= 1.7045 XYY= -30.7663 XXY= 0.5283 XXZ= -14.3873 XZZ= -0.5319 YZZ= 0.0500 YYZ= -5.9322 XYZ= -0.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.4788 YYYY= -857.4413 ZZZZ= -408.7291 XXXY= 0.9689 XXXZ= 12.9545 YYYX= -0.3465 YYYZ= 0.0867 ZZZX= 7.5722 ZZZY= -0.1701 XXYY= -375.4251 XXZZ= -245.9689 YYZZ= -186.0590 XXYZ= 0.4282 YYXZ= 0.9930 ZZXY= -0.0768 N-N= 8.243053058762D+02 E-N=-3.065732314615D+03 KE= 6.044419884409D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.523695 28.927095 2 O -20.475277 28.930701 3 O -20.474771 28.929247 4 O -11.354794 15.876003 5 O -11.353872 15.869977 6 O -11.223066 15.898997 7 O -11.222307 15.885341 8 O -11.221746 15.871445 9 O -11.221320 15.871870 10 O -11.195537 15.874203 11 O -11.195053 15.872824 12 O -11.194058 15.888048 13 O -11.193692 15.874447 14 O -1.506559 2.458830 15 O -1.442742 2.735141 16 O -1.390456 2.832496 17 O -1.178440 1.400960 18 O -1.117593 1.683283 19 O -1.046525 1.512583 20 O -1.043107 1.449989 21 O -0.941304 1.935482 22 O -0.876928 1.405430 23 O -0.848505 1.402876 24 O -0.837687 1.760116 25 O -0.794735 1.618527 26 O -0.732031 0.959287 27 O -0.706777 1.424233 28 O -0.696047 1.767288 29 O -0.692086 1.315408 30 O -0.657915 2.158050 31 O -0.636407 1.902248 32 O -0.630931 1.356422 33 O -0.618073 1.770314 34 O -0.614892 1.339239 35 O -0.609278 1.205309 36 O -0.578456 1.570364 37 O -0.574048 1.817872 38 O -0.572543 1.467820 39 O -0.518452 1.282204 40 O -0.517565 1.210246 41 O -0.497930 1.365235 42 O -0.484750 1.446786 43 O -0.472166 2.239964 44 O -0.460435 2.025997 45 O -0.440732 2.397091 46 O -0.355241 1.278020 47 O -0.323206 1.155684 48 V 0.058168 1.637327 49 V 0.095820 1.319616 50 V 0.217462 1.572949 51 V 0.224964 1.794486 52 V 0.238594 0.995130 53 V 0.274786 1.053228 54 V 0.283546 1.317710 55 V 0.287346 1.136214 56 V 0.301942 1.137379 57 V 0.306995 1.285502 58 V 0.332997 1.430231 59 V 0.339228 1.396126 60 V 0.355323 1.349443 61 V 0.360766 1.233990 62 V 0.383108 2.303144 63 V 0.389285 1.398132 64 V 0.405690 1.488621 65 V 0.411140 1.338518 66 V 0.421062 1.534965 67 V 0.448233 2.351327 68 V 0.476825 1.679037 69 V 0.490526 1.670679 70 V 0.565279 2.623735 71 V 0.577622 1.952431 72 V 0.647864 1.853143 73 V 0.675573 2.475103 74 V 0.683348 2.738080 75 V 0.725999 2.305002 76 V 0.836073 2.205599 77 V 0.881357 2.445455 78 V 0.890412 2.075769 79 V 0.904723 2.466047 80 V 0.935107 2.653313 81 V 0.943863 2.646164 82 V 0.980362 2.565180 83 V 0.984194 2.685988 84 V 1.001487 2.747595 85 V 1.017030 2.784137 86 V 1.031974 2.933464 87 V 1.036202 2.743905 88 V 1.072011 2.808107 89 V 1.078581 2.781545 90 V 1.079931 3.730257 91 V 1.105240 2.885406 92 V 1.117680 3.357120 93 V 1.131882 2.777447 94 V 1.163297 3.001085 95 V 1.185642 2.913009 96 V 1.216651 3.163115 97 V 1.232811 3.064996 98 V 1.262274 2.932432 99 V 1.266307 3.260957 100 V 1.294359 3.182097 101 V 1.297552 3.248192 102 V 1.301666 2.764238 103 V 1.320300 3.300760 104 V 1.337549 3.020973 105 V 1.341636 3.201581 106 V 1.353949 2.921802 107 V 1.384383 3.230296 108 V 1.400439 3.289684 109 V 1.421615 3.197551 110 V 1.431801 3.121379 111 V 1.509012 2.708252 112 V 1.542918 2.838331 113 V 1.608117 3.103004 114 V 1.643258 3.256874 115 V 1.702181 2.832412 116 V 1.769182 2.951211 117 V 1.773092 3.411213 118 V 1.824483 5.087979 119 V 1.888741 4.628344 120 V 1.905677 4.754539 121 V 1.931270 3.656208 122 V 1.936984 4.687099 123 V 1.963060 3.933904 124 V 1.965978 4.722532 125 V 2.006915 4.539436 126 V 2.028707 4.708854 127 V 2.091472 4.196621 128 V 2.142565 3.854770 129 V 2.164919 4.786213 130 V 2.323737 3.482594 131 V 2.431192 3.573718 132 V 2.515584 5.473939 133 V 2.640190 3.890288 134 V 3.297969 4.519809 135 V 3.573140 6.730647 136 V 3.742475 6.859382 137 V 3.963412 6.820703 Total kinetic energy from orbitals= 6.044419884409D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 58054 in NPA, 76025 in NBO ( 33551419 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99849 -11.01124 2 C 1 S Val( 2S) 0.93394 -0.18253 3 C 1 S Ryd( 3S) 0.00075 1.88276 4 C 1 px Val( 2p) 1.06871 -0.08162 5 C 1 px Ryd( 3p) 0.00396 1.13881 6 C 1 py Val( 2p) 1.11163 -0.06102 7 C 1 py Ryd( 3p) 0.00557 1.13396 8 C 1 pz Val( 2p) 1.12730 -0.08848 9 C 1 pz Ryd( 3p) 0.00495 1.23741 10 C 2 S Cor( 1S) 1.99858 -11.05092 11 C 2 S Val( 2S) 0.98348 -0.25031 12 C 2 S Ryd( 3S) 0.00122 2.19401 13 C 2 px Val( 2p) 0.95815 -0.07467 14 C 2 px Ryd( 3p) 0.00511 1.11522 15 C 2 py Val( 2p) 1.20077 -0.09573 16 C 2 py Ryd( 3p) 0.00496 1.39779 17 C 2 pz Val( 2p) 1.01138 -0.07384 18 C 2 pz Ryd( 3p) 0.00378 1.11254 19 C 3 S Cor( 1S) 1.99858 -11.05074 20 C 3 S Val( 2S) 0.98322 -0.24982 21 C 3 S Ryd( 3S) 0.00121 2.19488 22 C 3 px Val( 2p) 0.95321 -0.07363 23 C 3 px Ryd( 3p) 0.00517 1.11415 24 C 3 py Val( 2p) 1.20244 -0.09579 25 C 3 py Ryd( 3p) 0.00493 1.39263 26 C 3 pz Val( 2p) 1.01417 -0.07381 27 C 3 pz Ryd( 3p) 0.00380 1.11545 28 C 4 S Cor( 1S) 1.99849 -11.01094 29 C 4 S Val( 2S) 0.93381 -0.18233 30 C 4 S Ryd( 3S) 0.00075 1.88019 31 C 4 px Val( 2p) 1.07136 -0.08211 32 C 4 px Ryd( 3p) 0.00390 1.14392 33 C 4 py Val( 2p) 1.10693 -0.06057 34 C 4 py Ryd( 3p) 0.00560 1.12090 35 C 4 pz Val( 2p) 1.13065 -0.08826 36 C 4 pz Ryd( 3p) 0.00497 1.24556 37 H 5 S Val( 1S) 0.75480 0.17735 38 H 5 S Ryd( 2S) 0.00064 0.85987 39 H 6 S Val( 1S) 0.75488 0.17739 40 H 6 S Ryd( 2S) 0.00064 0.85972 41 H 7 S Val( 1S) 0.73974 0.18484 42 H 7 S Ryd( 2S) 0.00110 0.88742 43 H 8 S Val( 1S) 0.73924 0.18527 44 H 8 S Ryd( 2S) 0.00114 0.88812 45 C 9 S Cor( 1S) 1.99882 -11.02668 46 C 9 S Val( 2S) 1.02990 -0.28797 47 C 9 S Ryd( 3S) 0.00057 2.29001 48 C 9 px Val( 2p) 1.26623 -0.11817 49 C 9 px Ryd( 3p) 0.00361 1.24905 50 C 9 py Val( 2p) 1.06994 -0.08110 51 C 9 py Ryd( 3p) 0.00266 1.06754 52 C 9 pz Val( 2p) 1.11718 -0.09180 53 C 9 pz Ryd( 3p) 0.00232 1.08776 54 H 10 S Val( 1S) 0.74071 0.18019 55 H 10 S Ryd( 2S) 0.00161 1.03915 56 H 11 S Val( 1S) 0.73714 0.16883 57 H 11 S Ryd( 2S) 0.00139 0.96623 58 C 12 S Cor( 1S) 1.99882 -11.02676 59 C 12 S Val( 2S) 1.02988 -0.28803 60 C 12 S Ryd( 3S) 0.00057 2.28758 61 C 12 px Val( 2p) 1.26746 -0.11833 62 C 12 px Ryd( 3p) 0.00363 1.24616 63 C 12 py Val( 2p) 1.06485 -0.08040 64 C 12 py Ryd( 3p) 0.00260 1.06498 65 C 12 pz Val( 2p) 1.12105 -0.09269 66 C 12 pz Ryd( 3p) 0.00235 1.08947 67 H 13 S Val( 1S) 0.74076 0.18023 68 H 13 S Ryd( 2S) 0.00162 1.03926 69 H 14 S Val( 1S) 0.73691 0.16875 70 H 14 S Ryd( 2S) 0.00139 0.96608 71 C 15 S Cor( 1S) 1.99888 -11.22451 72 C 15 S Val( 2S) 0.78253 -0.17988 73 C 15 S Ryd( 3S) 0.00567 1.71126 74 C 15 px Val( 2p) 0.81552 -0.04660 75 C 15 px Ryd( 3p) 0.00983 1.04883 76 C 15 py Val( 2p) 0.68197 0.05339 77 C 15 py Ryd( 3p) 0.02215 1.11743 78 C 15 pz Val( 2p) 0.80306 -0.05201 79 C 15 pz Ryd( 3p) 0.00768 1.05462 80 O 16 S Cor( 1S) 1.99960 -20.23280 81 O 16 S Val( 2S) 1.63905 -1.21441 82 O 16 S Ryd( 3S) 0.00105 3.53938 83 O 16 px Val( 2p) 1.79675 -0.49678 84 O 16 px Ryd( 3p) 0.00144 1.96824 85 O 16 py Val( 2p) 1.41306 -0.38794 86 O 16 py Ryd( 3p) 0.00019 2.36552 87 O 16 pz Val( 2p) 1.78451 -0.49781 88 O 16 pz Ryd( 3p) 0.00121 1.94489 89 C 17 S Cor( 1S) 1.99888 -11.22445 90 C 17 S Val( 2S) 0.78284 -0.17992 91 C 17 S Ryd( 3S) 0.00566 1.71094 92 C 17 px Val( 2p) 0.81353 -0.04643 93 C 17 px Ryd( 3p) 0.00959 1.04923 94 C 17 py Val( 2p) 0.68396 0.05323 95 C 17 py Ryd( 3p) 0.02235 1.11667 96 C 17 pz Val( 2p) 0.80270 -0.05162 97 C 17 pz Ryd( 3p) 0.00767 1.05403 98 C 18 S Cor( 1S) 1.99838 -11.04794 99 C 18 S Val( 2S) 1.00078 -0.26634 100 C 18 S Ryd( 3S) 0.00141 2.16707 101 C 18 px Val( 2p) 1.05711 -0.11677 102 C 18 px Ryd( 3p) 0.00413 1.15981 103 C 18 py Val( 2p) 1.14236 -0.11937 104 C 18 py Ryd( 3p) 0.00465 1.18195 105 C 18 pz Val( 2p) 1.16573 -0.12070 106 C 18 pz Ryd( 3p) 0.00537 1.29454 107 C 19 S Cor( 1S) 1.99838 -11.04828 108 C 19 S Val( 2S) 1.00084 -0.26649 109 C 19 S Ryd( 3S) 0.00141 2.16816 110 C 19 px Val( 2p) 1.05516 -0.11665 111 C 19 px Ryd( 3p) 0.00413 1.15744 112 C 19 py Val( 2p) 1.14510 -0.11987 113 C 19 py Ryd( 3p) 0.00460 1.18643 114 C 19 pz Val( 2p) 1.16235 -0.12041 115 C 19 pz Ryd( 3p) 0.00543 1.29325 116 H 20 S Val( 1S) 0.71686 0.20248 117 H 20 S Ryd( 2S) 0.00090 0.86393 118 H 21 S Val( 1S) 0.71702 0.20257 119 H 21 S Ryd( 2S) 0.00090 0.86302 120 O 22 S Cor( 1S) 1.99956 -20.11354 121 O 22 S Val( 2S) 1.68739 -1.22162 122 O 22 S Ryd( 3S) 0.00032 3.69059 123 O 22 px Val( 2p) 1.62421 -0.38282 124 O 22 px Ryd( 3p) 0.00067 1.96891 125 O 22 py Val( 2p) 1.65829 -0.46372 126 O 22 py Ryd( 3p) 0.00038 1.88509 127 O 22 pz Val( 2p) 1.59527 -0.36922 128 O 22 pz Ryd( 3p) 0.00061 1.96212 129 O 23 S Cor( 1S) 1.99956 -20.11351 130 O 23 S Val( 2S) 1.68742 -1.22156 131 O 23 S Ryd( 3S) 0.00032 3.68949 132 O 23 px Val( 2p) 1.62524 -0.38210 133 O 23 px Ryd( 3p) 0.00068 1.97034 134 O 23 py Val( 2p) 1.65610 -0.46406 135 O 23 py Ryd( 3p) 0.00038 1.88365 136 O 23 pz Val( 2p) 1.59661 -0.36945 137 O 23 pz Ryd( 3p) 0.00061 1.96227 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 15 1 low occupancy (<1.9990e) core orbital found on C 17 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25530 1.99849 4.24158 0.01523 6.25530 C 2 -0.16744 1.99858 4.15379 0.01507 6.16744 C 3 -0.16672 1.99858 4.15304 0.01511 6.16672 C 4 -0.25645 1.99849 4.24275 0.01522 6.25645 H 5 0.24456 0.00000 0.75480 0.00064 0.75544 H 6 0.24448 0.00000 0.75488 0.00064 0.75552 H 7 0.25915 0.00000 0.73974 0.00110 0.74085 H 8 0.25961 0.00000 0.73924 0.00114 0.74039 C 9 -0.49124 1.99882 4.48325 0.00917 6.49124 H 10 0.25768 0.00000 0.74071 0.00161 0.74232 H 11 0.26147 0.00000 0.73714 0.00139 0.73853 C 12 -0.49121 1.99882 4.48323 0.00916 6.49121 H 13 0.25763 0.00000 0.74076 0.00162 0.74237 H 14 0.26171 0.00000 0.73691 0.00139 0.73829 C 15 0.87273 1.99888 3.08308 0.04531 5.12727 O 16 -0.63687 1.99960 6.63338 0.00389 8.63687 C 17 0.87282 1.99888 3.08302 0.04527 5.12718 C 18 -0.37993 1.99838 4.36598 0.01556 6.37993 C 19 -0.37739 1.99838 4.36345 0.01557 6.37739 H 20 0.28224 0.00000 0.71686 0.00090 0.71776 H 21 0.28208 0.00000 0.71702 0.00090 0.71792 O 22 -0.56671 1.99956 6.56516 0.00199 8.56671 O 23 -0.56691 1.99956 6.56536 0.00199 8.56691 ======================================================================= * Total * 0.00000 25.98503 67.79512 0.21985 94.00000 Natural Population -------------------------------------------------------- Core 25.98503 ( 99.9424% of 26) Valence 67.79512 ( 99.6987% of 68) Natural Minimal Basis 93.78015 ( 99.7661% of 94) Natural Rydberg Basis 0.21985 ( 0.2339% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.93)2p( 3.31)3p( 0.01) C 2 [core]2S( 0.98)2p( 3.17)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.17)3p( 0.01) C 4 [core]2S( 0.93)2p( 3.31)3p( 0.01) H 5 1S( 0.75) H 6 1S( 0.75) H 7 1S( 0.74) H 8 1S( 0.74) C 9 [core]2S( 1.03)2p( 3.45)3p( 0.01) H 10 1S( 0.74) H 11 1S( 0.74) C 12 [core]2S( 1.03)2p( 3.45)3p( 0.01) H 13 1S( 0.74) H 14 1S( 0.74) C 15 [core]2S( 0.78)2p( 2.30)3S( 0.01)3p( 0.04) O 16 [core]2S( 1.64)2p( 4.99) C 17 [core]2S( 0.78)2p( 2.30)3S( 0.01)3p( 0.04) C 18 [core]2S( 1.00)2p( 3.37)3p( 0.01) C 19 [core]2S( 1.00)2p( 3.36)3p( 0.01) H 20 1S( 0.72) H 21 1S( 0.72) O 22 [core]2S( 1.69)2p( 4.88) O 23 [core]2S( 1.69)2p( 4.88) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 89.34357 4.65643 13 26 0 8 7 7 0.81 2(2) 1.90 89.58856 4.41144 13 27 0 7 8 7 0.51 3(3) 1.90 89.58856 4.41144 13 27 0 7 8 7 0.51 4(1) 1.80 90.13256 3.86744 13 25 0 9 3 7 0.51 5(2) 1.80 90.13256 3.86744 13 25 0 9 3 7 0.51 6(1) 1.70 90.78613 3.21387 13 26 0 8 2 7 0.51 7(2) 1.70 90.78613 3.21387 13 26 0 8 2 7 0.51 8(1) 1.60 92.10827 1.89173 13 28 0 6 0 7 0.33 9(2) 1.60 91.25443 2.74557 13 27 0 7 1 7 0.51 10(3) 1.60 92.10827 1.89173 13 28 0 6 0 7 0.33 11(1) 1.50 92.10827 1.89173 13 28 0 6 0 7 0.33 12(2) 1.50 91.63396 2.36604 13 28 0 6 0 7 0.51 13(3) 1.50 92.10827 1.89173 13 28 0 6 0 7 0.33 14(1) 1.60 92.10827 1.89173 13 28 0 6 0 7 0.33 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 15 1 low occupancy (<1.9990e) core orbital found on C 17 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 19 -------------------------------------------------------- Core 25.98499 ( 99.942% of 26) Valence Lewis 66.12327 ( 97.240% of 68) ================== ============================ Total Lewis 92.10827 ( 97.988% of 94) ----------------------------------------------------- Valence non-Lewis 1.73642 ( 1.847% of 94) Rydberg non-Lewis 0.15531 ( 0.165% of 94) ================== ============================ Total non-Lewis 1.89173 ( 2.012% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98087) BD ( 1) C 1 - C 2 ( 49.91%) 0.7065* C 1 s( 35.24%)p 1.84( 64.76%) -0.0001 -0.5936 -0.0091 -0.4901 -0.0065 0.3978 0.0427 -0.4972 -0.0028 ( 50.09%) 0.7077* C 2 s( 35.38%)p 1.83( 64.62%) -0.0002 -0.5946 -0.0162 0.5834 0.0404 -0.3591 0.0123 0.4174 0.0297 2. (1.67498) BD ( 2) C 1 - C 2 ( 54.23%) 0.7364* C 1 s( 0.01%)p 1.00( 99.99%) -0.0008 -0.0084 -0.0006 0.7616 -0.0265 0.1349 -0.0054 -0.6329 0.0197 ( 45.77%) 0.6765* C 2 s( 2.18%)p44.89( 97.82%) 0.0015 0.1473 -0.0099 0.7395 -0.0335 0.2528 -0.0097 -0.6047 0.0232 3. (1.97914) BD ( 1) C 1 - C 4 ( 50.01%) 0.7072* C 1 s( 34.17%)p 1.93( 65.83%) 0.0000 0.5845 0.0071 -0.0989 -0.0284 0.8028 0.0246 0.0445 -0.0276 ( 49.99%) 0.7070* C 4 s( 34.15%)p 1.93( 65.85%) 0.0000 0.5843 0.0071 -0.0771 -0.0276 -0.8035 -0.0263 0.0688 -0.0269 4. (1.98091) BD ( 1) C 1 - H 5 ( 62.25%) 0.7890* C 1 s( 30.59%)p 2.27( 69.41%) -0.0003 0.5529 -0.0132 -0.4106 0.0002 -0.4200 0.0071 -0.5906 0.0138 ( 37.75%) 0.6144* H 5 s(100.00%) 1.0000 0.0008 5. (1.98436) BD ( 1) C 2 - H 8 ( 63.06%) 0.7941* C 2 s( 30.65%)p 2.26( 69.35%) 0.0001 -0.5536 0.0089 -0.1104 0.0021 0.8221 -0.0050 0.0735 -0.0046 ( 36.94%) 0.6078* H 8 s(100.00%) -1.0000 -0.0017 6. (1.98145) BD ( 1) C 2 - C 12 ( 50.74%) 0.7123* C 2 s( 31.70%)p 2.15( 68.30%) 0.0002 0.5630 -0.0020 0.3137 0.0027 0.3610 -0.0278 0.6730 0.0238 ( 49.26%) 0.7019* C 12 s( 25.27%)p 2.96( 74.73%) 0.0004 0.5026 0.0082 -0.2108 0.0004 -0.3189 -0.0226 -0.7750 -0.0034 7. (1.98088) BD ( 1) C 3 - C 4 ( 50.08%) 0.7077* C 3 s( 35.40%)p 1.83( 64.60%) 0.0002 0.5947 0.0162 -0.5705 -0.0407 -0.3878 0.0102 -0.4092 -0.0303 ( 49.92%) 0.7065* C 4 s( 35.25%)p 1.84( 64.75%) 0.0001 0.5936 0.0090 0.4786 0.0054 0.4258 0.0429 0.4851 0.0014 8. (1.67664) BD ( 2) C 3 - C 4 ( 45.72%) 0.6762* C 3 s( 2.15%)p45.48( 97.85%) 0.0015 0.1463 -0.0099 0.7494 -0.0337 -0.2497 0.0096 -0.5940 0.0228 ( 54.28%) 0.7367* C 4 s( 0.01%)p 1.00( 99.99%) -0.0008 -0.0088 -0.0006 0.7659 -0.0266 -0.1336 0.0053 -0.6279 0.0195 9. (1.98440) BD ( 1) C 3 - H 7 ( 63.03%) 0.7939* C 3 s( 30.65%)p 2.26( 69.35%) -0.0001 0.5535 -0.0089 0.0879 -0.0017 0.8223 -0.0050 -0.0980 0.0049 ( 36.97%) 0.6080* H 7 s(100.00%) 1.0000 0.0016 10. (1.98139) BD ( 1) C 3 - C 9 ( 50.73%) 0.7123* C 3 s( 31.72%)p 2.15( 68.28%) 0.0002 0.5632 -0.0020 0.3209 0.0020 -0.3319 0.0288 0.6844 0.0230 ( 49.27%) 0.7019* C 9 s( 25.27%)p 2.96( 74.73%) 0.0004 0.5026 0.0082 -0.2160 -0.0004 0.2908 0.0226 -0.7846 -0.0041 11. (1.98087) BD ( 1) C 4 - H 6 ( 62.25%) 0.7890* C 4 s( 30.60%)p 2.27( 69.40%) -0.0003 0.5530 -0.0132 -0.4207 0.0004 0.3905 -0.0066 -0.6036 0.0140 ( 37.75%) 0.6144* H 6 s(100.00%) 1.0000 0.0008 12. (1.98608) BD ( 1) C 9 - H 10 ( 63.05%) 0.7941* C 9 s( 25.57%)p 2.91( 74.43%) 0.0001 0.5057 -0.0047 0.7689 -0.0131 0.3163 0.0008 0.2294 0.0158 ( 36.95%) 0.6078* H 10 s(100.00%) 1.0000 0.0017 13. (1.97289) BD ( 1) C 9 - H 11 ( 62.97%) 0.7935* C 9 s( 24.01%)p 3.16( 75.99%) 0.0001 -0.4900 0.0067 0.6007 -0.0169 -0.2598 -0.0033 -0.5755 -0.0042 ( 37.03%) 0.6085* H 11 s(100.00%) -1.0000 -0.0011 14. (1.98469) BD ( 1) C 9 - C 12 ( 50.00%) 0.7071* C 9 s( 25.11%)p 2.98( 74.89%) 0.0002 0.5011 0.0062 0.0280 0.0074 -0.8646 -0.0026 -0.0073 0.0218 ( 50.00%) 0.7071* C 12 s( 25.11%)p 2.98( 74.89%) 0.0002 0.5011 0.0062 -0.0044 0.0073 0.8645 0.0034 -0.0298 0.0216 15. (1.98604) BD ( 1) C 12 - H 13 ( 63.05%) 0.7940* C 12 s( 25.57%)p 2.91( 74.43%) 0.0001 0.5057 -0.0047 0.7819 -0.0127 -0.2814 -0.0007 0.2310 0.0159 ( 36.95%) 0.6079* H 13 s(100.00%) 1.0000 0.0017 16. (1.97277) BD ( 1) C 12 - H 14 ( 62.98%) 0.7936* C 12 s( 24.01%)p 3.16( 75.99%) 0.0001 -0.4900 0.0067 0.5862 -0.0169 0.2670 0.0026 -0.5870 -0.0041 ( 37.02%) 0.6085* H 14 s(100.00%) -1.0000 -0.0011 17. (1.98988) BD ( 1) C 15 - O 16 ( 29.92%) 0.5470* C 15 s( 25.24%)p 2.96( 74.76%) 0.0002 -0.5023 0.0088 -0.3785 -0.0384 -0.6580 -0.0002 -0.4108 -0.0350 ( 70.08%) 0.8371* O 16 s( 31.13%)p 2.21( 68.87%) 0.0002 -0.5580 0.0004 0.2806 -0.0114 0.7102 -0.0013 0.3244 -0.0121 18. (1.98238) BD ( 1) C 15 - C 19 ( 48.40%) 0.6957* C 15 s( 40.30%)p 1.48( 59.70%) 0.0003 0.6344 -0.0241 -0.5664 0.0006 0.1545 -0.0352 -0.5010 -0.0096 ( 51.60%) 0.7183* C 19 s( 28.36%)p 2.53( 71.64%) 0.0000 0.5326 -0.0028 0.5624 0.0140 -0.3207 -0.0374 0.5435 -0.0114 19. (1.99772) BD ( 1) C 15 - O 22 ( 33.31%) 0.5771* C 15 s( 33.95%)p 1.95( 66.05%) -0.0002 0.5808 0.0465 0.2620 0.0402 -0.7323 -0.0798 0.2164 0.0254 ( 66.69%) 0.8167* O 22 s( 45.13%)p 1.22( 54.87%) 0.0000 0.6718 0.0049 -0.2538 0.0025 0.6789 -0.0070 -0.1527 0.0017 20. (1.98402) BD ( 2) C 15 - O 22 ( 32.51%) 0.5702* C 15 s( 0.05%)p99.99( 99.95%) -0.0001 0.0220 0.0037 0.6809 -0.0370 0.0462 -0.0067 -0.7283 0.0433 ( 67.49%) 0.8215* O 22 s( 0.02%)p99.99( 99.98%) 0.0000 0.0151 0.0008 0.6688 0.0006 0.0686 -0.0004 -0.7401 -0.0001 21. (1.98987) BD ( 1) O 16 - C 17 ( 70.09%) 0.8372* O 16 s( 31.12%)p 2.21( 68.88%) -0.0002 0.5579 -0.0004 -0.2932 0.0114 0.7039 -0.0011 -0.3271 0.0121 ( 29.91%) 0.5469* C 17 s( 25.23%)p 2.96( 74.77%) -0.0002 0.5022 -0.0088 0.3890 0.0384 -0.6499 0.0006 0.4139 0.0352 22. (1.98256) BD ( 1) C 17 - C 18 ( 48.42%) 0.6959* C 17 s( 40.32%)p 1.48( 59.68%) 0.0003 0.6345 -0.0241 -0.5626 -0.0001 -0.1659 0.0352 -0.5014 -0.0097 ( 51.58%) 0.7182* C 18 s( 28.33%)p 2.53( 71.67%) 0.0000 0.5322 -0.0027 0.5564 0.0134 0.3326 0.0376 0.5430 -0.0113 23. (1.99771) BD ( 1) C 17 - O 23 ( 33.31%) 0.5771* C 17 s( 33.94%)p 1.95( 66.06%) -0.0002 0.5808 0.0464 0.2492 0.0388 0.7375 0.0804 0.2143 0.0251 ( 66.69%) 0.8167* O 23 s( 45.13%)p 1.22( 54.87%) 0.0000 0.6717 0.0049 -0.2414 0.0023 -0.6838 0.0071 -0.1512 0.0016 24. (1.98380) BD ( 2) C 17 - O 23 ( 32.50%) 0.5701* C 17 s( 0.05%)p99.99( 99.95%) -0.0001 0.0219 0.0036 0.6830 -0.0371 -0.0372 0.0063 -0.7269 0.0431 ( 67.50%) 0.8216* O 23 s( 0.02%)p99.99( 99.98%) 0.0000 0.0149 0.0008 0.6715 0.0005 -0.0592 0.0004 -0.7385 -0.0001 25. (1.98027) BD ( 1) C 18 - C 19 ( 49.99%) 0.7070* C 18 s( 35.04%)p 1.85( 64.96%) 0.0000 0.5918 0.0158 -0.0562 -0.0202 -0.8017 -0.0335 -0.0293 -0.0367 ( 50.01%) 0.7072* C 19 s( 35.06%)p 1.85( 64.94%) 0.0000 0.5919 0.0158 -0.0674 -0.0208 0.8004 0.0328 -0.0358 -0.0372 26. (1.74111) BD ( 2) C 18 - C 19 ( 50.12%) 0.7080* C 18 s( 1.30%)p75.74( 98.70%) -0.0004 -0.1133 0.0138 0.7744 -0.0264 -0.1159 0.0022 -0.6103 0.0241 ( 49.88%) 0.7062* C 19 s( 1.30%)p75.66( 98.70%) -0.0004 -0.1134 0.0139 0.7708 -0.0261 0.1216 -0.0022 -0.6138 0.0243 27. (1.97803) BD ( 1) C 18 - H 20 ( 64.19%) 0.8012* C 18 s( 35.25%)p 1.84( 64.75%) -0.0002 0.5937 -0.0054 -0.2937 0.0073 0.4802 -0.0081 -0.5748 -0.0069 ( 35.81%) 0.5985* H 20 s(100.00%) 1.0000 0.0021 28. (1.97836) BD ( 1) C 19 - H 21 ( 64.18%) 0.8011* C 19 s( 35.19%)p 1.84( 64.81%) -0.0002 0.5932 -0.0053 -0.2892 0.0071 -0.4889 0.0080 -0.5703 -0.0069 ( 35.82%) 0.5985* H 21 s(100.00%) 1.0000 0.0021 29. (1.99848) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0007 0.0000 30. (1.99856) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0010 0.0001 -0.0006 0.0000 0.0009 0.0000 31. (1.99856) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0010 0.0001 0.0006 0.0000 0.0009 0.0000 32. (1.99848) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0007 0.0000 33. (1.99882) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 34. (1.99882) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 35. (1.99890) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 36. (1.99960) CR ( 1) O 16 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99890) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0002 0.0000 38. (1.99837) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 0.0001 0.0000 -0.0004 0.0000 39. (1.99837) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0004 0.0000 40. (1.99956) CR ( 1) O 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0001 0.0000 -0.0005 0.0000 0.0000 0.0000 41. (1.99956) CR ( 1) O 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0001 0.0000 0.0005 0.0000 0.0000 0.0000 42. (1.96697) LP ( 1) O 16 s( 37.66%)p 1.66( 62.34%) -0.0001 0.6137 0.0045 0.5415 0.0060 0.0060 0.0001 0.5745 0.0051 43. (1.81425) LP ( 2) O 16 s( 0.03%)p99.99( 99.97%) 0.0000 0.0163 -0.0012 -0.7362 -0.0056 -0.0052 0.0000 0.6765 0.0056 44. (1.97601) LP ( 1) O 22 s( 54.79%)p 0.83( 45.21%) -0.0007 0.7402 -0.0027 0.2380 0.0033 -0.6043 -0.0042 0.1742 0.0019 45. (1.85794) LP ( 2) O 22 s( 0.06%)p99.99( 99.94%) -0.0001 0.0240 -0.0015 -0.6570 -0.0014 -0.4113 -0.0009 -0.6313 -0.0014 46. (1.97601) LP ( 1) O 23 s( 54.79%)p 0.83( 45.21%) -0.0007 0.7402 -0.0027 0.2271 0.0033 0.6089 0.0042 0.1725 0.0019 47. (1.85804) LP ( 2) O 23 s( 0.06%)p99.99( 99.94%) -0.0001 0.0239 -0.0014 -0.6628 -0.0014 0.3977 0.0009 -0.6340 -0.0015 48. (0.00539) RY*( 1) C 1 s( 1.06%)p93.00( 98.94%) 0.0000 0.0139 0.1022 0.0070 0.4925 0.0219 0.3727 0.0132 0.7793 49. (0.00300) RY*( 2) C 1 s( 0.03%)p99.99( 99.97%) 0.0000 0.0009 0.0171 -0.0200 0.5122 0.0453 -0.8530 -0.0260 0.0814 50. (0.00100) RY*( 3) C 1 s( 13.76%)p 6.27( 86.24%) 0.0000 0.0051 0.3709 0.0237 0.6275 -0.0113 0.3264 -0.0220 -0.6009 51. (0.00022) RY*( 4) C 1 s( 85.14%)p 0.17( 14.86%) 0.0000 -0.0060 0.9227 -0.0194 -0.3161 -0.0069 -0.1564 -0.0062 0.1541 52. (0.00435) RY*( 1) C 2 s( 1.07%)p92.76( 98.93%) 0.0000 0.0262 0.0999 -0.0035 0.2492 0.0233 0.9131 -0.0066 0.3046 53. (0.00282) RY*( 2) C 2 s( 0.25%)p99.99( 99.75%) 0.0000 -0.0182 0.0463 0.0149 -0.8986 -0.0117 0.3337 0.0419 -0.2766 54. (0.00174) RY*( 3) C 2 s( 17.04%)p 4.87( 82.96%) 0.0000 0.0131 0.4126 0.0445 0.3316 0.0056 0.1425 0.0006 -0.8350 55. (0.00049) RY*( 4) C 2 s( 81.73%)p 0.22( 18.27%) 0.0000 -0.0103 0.9040 -0.0004 -0.1325 -0.0155 -0.1830 -0.0001 0.3625 56. (0.00434) RY*( 1) C 3 s( 1.05%)p94.25( 98.95%) 0.0000 0.0262 0.0991 -0.0026 0.2700 -0.0238 -0.8988 -0.0056 0.3289 57. (0.00284) RY*( 2) C 3 s( 0.26%)p99.99( 99.74%) 0.0000 -0.0181 0.0482 0.0149 -0.8871 0.0136 -0.3634 0.0417 -0.2761 58. (0.00173) RY*( 3) C 3 s( 16.83%)p 4.94( 83.17%) 0.0000 0.0131 0.4101 0.0446 0.3441 -0.0044 -0.1545 0.0007 -0.8291 59. (0.00049) RY*( 4) C 3 s( 81.94%)p 0.22( 18.06%) 0.0000 -0.0102 0.9051 -0.0008 -0.1379 0.0154 0.1876 -0.0005 0.3552 60. (0.00538) RY*( 1) C 4 s( 1.07%)p92.63( 98.93%) 0.0000 0.0140 0.1024 0.0076 0.5011 -0.0211 -0.3372 0.0139 0.7898 61. (0.00300) RY*( 2) C 4 s( 0.03%)p99.99( 99.97%) 0.0000 0.0009 0.0171 -0.0186 0.4917 -0.0466 0.8670 -0.0246 0.0553 62. (0.00100) RY*( 3) C 4 s( 13.68%)p 6.31( 86.32%) 0.0000 0.0049 0.3698 0.0235 0.6355 0.0114 -0.3294 -0.0222 -0.5914 63. (0.00023) RY*( 4) C 4 s( 85.22%)p 0.17( 14.78%) 0.0000 -0.0059 0.9231 -0.0195 -0.3191 0.0061 0.1530 -0.0065 0.1487 64. (0.00064) RY*( 1) H 5 s(100.00%) -0.0008 1.0000 65. (0.00064) RY*( 1) H 6 s(100.00%) -0.0008 1.0000 66. (0.00111) RY*( 1) H 7 s(100.00%) -0.0016 1.0000 67. (0.00115) RY*( 1) H 8 s(100.00%) -0.0017 1.0000 68. (0.00357) RY*( 1) C 9 s( 1.13%)p87.84( 98.87%) 0.0000 0.0112 0.1055 -0.0196 -0.8477 0.0000 -0.5180 -0.0006 -0.0378 69. (0.00217) RY*( 2) C 9 s( 2.24%)p43.74( 97.76%) 0.0000 0.0170 0.1485 0.0118 0.4317 0.0011 -0.6306 -0.0055 -0.6273 70. (0.00112) RY*( 3) C 9 s( 0.60%)p99.99( 99.40%) 0.0000 0.0090 0.0773 0.0061 -0.3034 -0.0177 0.5676 0.0188 -0.7609 71. (0.00029) RY*( 4) C 9 s( 96.07%)p 0.04( 3.93%) 0.0000 -0.0061 0.9801 0.0011 0.0497 0.0076 0.1064 0.0110 0.1591 72. (0.00161) RY*( 1) H 10 s(100.00%) -0.0017 1.0000 73. (0.00139) RY*( 1) H 11 s(100.00%) -0.0011 1.0000 74. (0.00353) RY*( 1) C 12 s( 1.12%)p87.89( 98.88%) 0.0000 0.0112 0.1055 -0.0194 -0.8631 -0.0008 0.4911 -0.0006 -0.0464 75. (0.00223) RY*( 2) C 12 s( 2.13%)p46.05( 97.87%) 0.0000 0.0169 0.1448 0.0117 0.4094 -0.0008 0.6274 -0.0056 -0.6460 76. (0.00112) RY*( 3) C 12 s( 0.66%)p99.99( 99.34%) 0.0000 0.0091 0.0806 0.0057 -0.2894 0.0182 -0.5961 0.0182 -0.7441 77. (0.00029) RY*( 4) C 12 s( 96.13%)p 0.04( 3.87%) 0.0000 -0.0061 0.9804 0.0014 0.0562 -0.0073 -0.0963 0.0112 0.1616 78. (0.00162) RY*( 1) H 13 s(100.00%) -0.0017 1.0000 79. (0.00139) RY*( 1) H 14 s(100.00%) -0.0011 1.0000 80. (0.02155) RY*( 1) C 15 s( 12.24%)p 7.17( 87.76%) 0.0000 -0.0826 0.3399 -0.0280 0.3904 0.0588 -0.8038 -0.0194 0.2730 81. (0.00996) RY*( 2) C 15 s( 0.38%)p99.99( 99.62%) 0.0000 -0.0063 0.0611 -0.0319 0.5930 -0.0245 0.5212 -0.0300 0.6086 82. (0.00165) RY*( 3) C 15 s( 74.84%)p 0.34( 25.16%) 0.0000 0.0220 0.8648 -0.0291 -0.4283 0.0233 0.2093 0.0082 0.1512 83. (0.00103) RY*( 4) C 15 s( 13.00%)p 6.69( 87.00%) 0.0000 0.0057 0.3605 0.0321 0.5550 0.0132 0.1754 -0.0401 -0.7269 84. (0.00150) RY*( 1) O 16 s( 51.09%)p 0.96( 48.91%) 0.0000 0.0142 0.7147 -0.0052 -0.5907 0.0000 -0.0067 -0.0065 -0.3741 85. (0.00054) RY*( 2) O 16 s( 10.72%)p 8.32( 89.28%) 0.0000 -0.0036 0.3275 -0.0065 0.7554 0.0000 0.0070 0.0045 -0.5675 86. (0.00045) RY*( 3) O 16 s( 38.23%)p 1.62( 61.77%) 0.0000 -0.0183 0.6181 0.0037 0.2828 0.0000 0.0049 0.0017 0.7332 87. (0.00018) RY*( 4) O 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0006 0.0000 0.0107 -0.0017 -0.9999 0.0001 0.0021 88. (0.02151) RY*( 1) C 17 s( 12.23%)p 7.18( 87.77%) 0.0000 -0.0825 0.3398 -0.0270 0.3769 -0.0592 0.8111 -0.0193 0.2707 89. (0.00996) RY*( 2) C 17 s( 0.39%)p99.99( 99.61%) 0.0000 -0.0062 0.0619 -0.0323 0.5995 0.0239 -0.5095 -0.0301 0.6121 90. (0.00166) RY*( 3) C 17 s( 74.65%)p 0.34( 25.35%) 0.0000 0.0219 0.8637 -0.0287 -0.4274 -0.0237 -0.2145 0.0083 0.1528 91. (0.00102) RY*( 4) C 17 s( 13.19%)p 6.58( 86.81%) 0.0000 0.0059 0.3631 0.0322 0.5582 -0.0130 -0.1699 -0.0400 -0.7245 92. (0.00374) RY*( 1) C 18 s( 4.61%)p20.70( 95.39%) 0.0000 0.0247 0.2132 -0.0020 0.5052 -0.0175 -0.2344 0.0100 0.8021 93. (0.00247) RY*( 2) C 18 s( 15.76%)p 5.34( 84.24%) 0.0000 0.0066 0.3970 -0.0061 -0.7567 0.0394 -0.4593 0.0330 0.2371 94. (0.00182) RY*( 3) C 18 s( 0.65%)p99.99( 99.35%) 0.0000 0.0196 0.0784 -0.0350 -0.3317 -0.0275 0.8343 -0.0067 0.4306 95. (0.00047) RY*( 4) C 18 s( 79.05%)p 0.26( 20.95%) 0.0000 -0.0141 0.8890 -0.0049 0.2468 0.0090 0.1884 -0.0084 -0.3360 96. (0.00375) RY*( 1) C 19 s( 4.75%)p20.05( 95.25%) 0.0000 0.0252 0.2165 -0.0024 0.4940 0.0172 0.2513 0.0106 0.8031 97. (0.00247) RY*( 2) C 19 s( 15.80%)p 5.33( 84.20%) 0.0000 0.0065 0.3974 -0.0056 -0.7707 -0.0390 0.4387 0.0333 0.2299 98. (0.00183) RY*( 3) C 19 s( 0.60%)p99.99( 99.40%) 0.0000 0.0195 0.0752 -0.0350 -0.3118 0.0274 -0.8407 -0.0070 0.4334 99. (0.00047) RY*( 4) C 19 s( 78.93%)p 0.27( 21.07%) 0.0000 -0.0142 0.8883 -0.0048 0.2516 -0.0091 -0.1870 -0.0083 -0.3350 100. (0.00090) RY*( 1) H 20 s(100.00%) -0.0021 1.0000 101. (0.00090) RY*( 1) H 21 s(100.00%) -0.0021 1.0000 102. (0.00101) RY*( 1) O 22 s( 0.51%)p99.99( 99.49%) 0.0000 0.0015 0.0712 0.0020 -0.6837 -0.0006 -0.3635 0.0016 -0.6288 103. (0.00035) RY*( 2) O 22 s( 3.49%)p27.68( 96.51%) 0.0000 0.0013 0.1867 0.0003 -0.6730 -0.0011 0.0701 -0.0003 0.7123 104. (0.00030) RY*( 3) O 22 s( 77.35%)p 0.29( 22.65%) 0.0000 0.0025 0.8795 0.0000 0.0630 -0.0041 0.4212 0.0004 -0.2125 105. (0.00013) RY*( 4) O 22 s( 18.66%)p 4.36( 81.34%) 0.0000 -0.0087 0.4319 0.0005 0.2752 -0.0042 -0.8279 0.0010 0.2283 106. (0.00101) RY*( 1) O 23 s( 0.50%)p99.99( 99.50%) 0.0000 0.0015 0.0708 0.0020 -0.6886 0.0006 0.3500 0.0016 -0.6311 107. (0.00036) RY*( 2) O 23 s( 5.22%)p18.16( 94.78%) 0.0000 0.0014 0.2285 0.0003 -0.6690 0.0013 -0.1002 -0.0002 0.7001 108. (0.00030) RY*( 3) O 23 s( 75.69%)p 0.32( 24.31%) 0.0000 0.0024 0.8700 -0.0001 0.1029 0.0040 -0.4153 0.0005 -0.2450 109. (0.00013) RY*( 4) O 23 s( 18.60%)p 4.38( 81.40%) 0.0000 -0.0087 0.4312 0.0005 0.2599 0.0042 0.8336 0.0010 0.2270 110. (0.01660) BD*( 1) C 1 - C 2 ( 50.09%) 0.7077* C 1 s( 35.24%)p 1.84( 64.76%) -0.0001 -0.5936 -0.0091 -0.4901 -0.0065 0.3978 0.0427 -0.4972 -0.0028 ( 49.91%) -0.7065* C 2 s( 35.38%)p 1.83( 64.62%) -0.0002 -0.5946 -0.0162 0.5834 0.0404 -0.3591 0.0123 0.4174 0.0297 111. (0.23025) BD*( 2) C 1 - C 2 ( 45.77%) 0.6765* C 1 s( 0.01%)p 1.00( 99.99%) 0.0008 0.0084 0.0006 -0.7616 0.0265 -0.1349 0.0054 0.6329 -0.0197 ( 54.23%) -0.7364* C 2 s( 2.18%)p44.89( 97.82%) -0.0015 -0.1473 0.0099 -0.7395 0.0335 -0.2528 0.0097 0.6047 -0.0232 112. (0.01866) BD*( 1) C 1 - C 4 ( 49.99%) 0.7070* C 1 s( 34.17%)p 1.93( 65.83%) 0.0000 -0.5845 -0.0071 0.0989 0.0284 -0.8028 -0.0246 -0.0445 0.0276 ( 50.01%) -0.7072* C 4 s( 34.15%)p 1.93( 65.85%) 0.0000 -0.5843 -0.0071 0.0771 0.0276 0.8035 0.0263 -0.0688 0.0269 113. (0.01132) BD*( 1) C 1 - H 5 ( 37.75%) 0.6144* C 1 s( 30.59%)p 2.27( 69.41%) 0.0003 -0.5529 0.0132 0.4106 -0.0002 0.4200 -0.0071 0.5906 -0.0138 ( 62.25%) -0.7890* H 5 s(100.00%) -1.0000 -0.0008 114. (0.00978) BD*( 1) C 2 - H 8 ( 36.94%) 0.6078* C 2 s( 30.65%)p 2.26( 69.35%) -0.0001 0.5536 -0.0089 0.1104 -0.0021 -0.8221 0.0050 -0.0735 0.0046 ( 63.06%) -0.7941* H 8 s(100.00%) 1.0000 0.0017 115. (0.01472) BD*( 1) C 2 - C 12 ( 49.26%) 0.7019* C 2 s( 31.70%)p 2.15( 68.30%) -0.0002 -0.5630 0.0020 -0.3137 -0.0027 -0.3610 0.0278 -0.6730 -0.0238 ( 50.74%) -0.7123* C 12 s( 25.27%)p 2.96( 74.73%) -0.0004 -0.5026 -0.0082 0.2108 -0.0004 0.3189 0.0226 0.7750 0.0034 116. (0.01658) BD*( 1) C 3 - C 4 ( 49.92%) 0.7065* C 3 s( 35.40%)p 1.83( 64.60%) -0.0002 -0.5947 -0.0162 0.5705 0.0407 0.3878 -0.0102 0.4092 0.0303 ( 50.08%) -0.7077* C 4 s( 35.25%)p 1.84( 64.75%) -0.0001 -0.5936 -0.0090 -0.4786 -0.0054 -0.4258 -0.0429 -0.4851 -0.0014 117. (0.23012) BD*( 2) C 3 - C 4 ( 54.28%) 0.7367* C 3 s( 2.15%)p45.48( 97.85%) 0.0015 0.1463 -0.0099 0.7494 -0.0337 -0.2497 0.0096 -0.5940 0.0228 ( 45.72%) -0.6762* C 4 s( 0.01%)p 1.00( 99.99%) -0.0008 -0.0088 -0.0006 0.7659 -0.0266 -0.1336 0.0053 -0.6279 0.0195 118. (0.00975) BD*( 1) C 3 - H 7 ( 36.97%) 0.6080* C 3 s( 30.65%)p 2.26( 69.35%) 0.0001 -0.5535 0.0089 -0.0879 0.0017 -0.8223 0.0050 0.0980 -0.0049 ( 63.03%) -0.7939* H 7 s(100.00%) -1.0000 -0.0016 119. (0.01468) BD*( 1) C 3 - C 9 ( 49.27%) 0.7019* C 3 s( 31.72%)p 2.15( 68.28%) -0.0002 -0.5632 0.0020 -0.3209 -0.0020 0.3319 -0.0288 -0.6844 -0.0230 ( 50.73%) -0.7123* C 9 s( 25.27%)p 2.96( 74.73%) -0.0004 -0.5026 -0.0082 0.2160 0.0004 -0.2908 -0.0226 0.7846 0.0041 120. (0.01133) BD*( 1) C 4 - H 6 ( 37.75%) 0.6144* C 4 s( 30.60%)p 2.27( 69.40%) 0.0003 -0.5530 0.0132 0.4207 -0.0004 -0.3905 0.0066 0.6036 -0.0140 ( 62.25%) -0.7890* H 6 s(100.00%) -1.0000 -0.0008 121. (0.01095) BD*( 1) C 9 - H 10 ( 36.95%) 0.6078* C 9 s( 25.57%)p 2.91( 74.43%) -0.0001 -0.5057 0.0047 -0.7689 0.0131 -0.3163 -0.0008 -0.2294 -0.0158 ( 63.05%) -0.7941* H 10 s(100.00%) -1.0000 -0.0017 122. (0.01043) BD*( 1) C 9 - H 11 ( 37.03%) 0.6085* C 9 s( 24.01%)p 3.16( 75.99%) -0.0001 0.4900 -0.0067 -0.6007 0.0169 0.2598 0.0033 0.5755 0.0042 ( 62.97%) -0.7935* H 11 s(100.00%) 1.0000 0.0011 123. (0.01367) BD*( 1) C 9 - C 12 ( 50.00%) 0.7071* C 9 s( 25.11%)p 2.98( 74.89%) 0.0002 0.5011 0.0062 0.0280 0.0074 -0.8646 -0.0026 -0.0073 0.0218 ( 50.00%) -0.7071* C 12 s( 25.11%)p 2.98( 74.89%) 0.0002 0.5011 0.0062 -0.0044 0.0073 0.8645 0.0034 -0.0298 0.0216 124. (0.01093) BD*( 1) C 12 - H 13 ( 36.95%) 0.6079* C 12 s( 25.57%)p 2.91( 74.43%) -0.0001 -0.5057 0.0047 -0.7819 0.0127 0.2814 0.0007 -0.2310 -0.0159 ( 63.05%) -0.7940* H 13 s(100.00%) -1.0000 -0.0017 125. (0.01033) BD*( 1) C 12 - H 14 ( 37.02%) 0.6085* C 12 s( 24.01%)p 3.16( 75.99%) -0.0001 0.4900 -0.0067 -0.5862 0.0169 -0.2670 -0.0026 0.5870 0.0041 ( 62.98%) -0.7936* H 14 s(100.00%) 1.0000 0.0011 126. (0.10722) BD*( 1) C 15 - O 16 ( 70.08%) 0.8371* C 15 s( 25.24%)p 2.96( 74.76%) 0.0002 -0.5023 0.0088 -0.3785 -0.0384 -0.6580 -0.0002 -0.4108 -0.0350 ( 29.92%) -0.5470* O 16 s( 31.13%)p 2.21( 68.87%) 0.0002 -0.5580 0.0004 0.2806 -0.0114 0.7102 -0.0013 0.3244 -0.0121 127. (0.05711) BD*( 1) C 15 - C 19 ( 51.60%) 0.7183* C 15 s( 40.30%)p 1.48( 59.70%) 0.0003 0.6344 -0.0241 -0.5664 0.0006 0.1545 -0.0352 -0.5010 -0.0096 ( 48.40%) -0.6957* C 19 s( 28.36%)p 2.53( 71.64%) 0.0000 0.5326 -0.0028 0.5624 0.0140 -0.3207 -0.0374 0.5435 -0.0114 128. (0.01349) BD*( 1) C 15 - O 22 ( 66.69%) 0.8167* C 15 s( 33.95%)p 1.95( 66.05%) -0.0002 0.5808 0.0465 0.2620 0.0402 -0.7323 -0.0798 0.2164 0.0254 ( 33.31%) -0.5771* O 22 s( 45.13%)p 1.22( 54.87%) 0.0000 0.6718 0.0049 -0.2538 0.0025 0.6789 -0.0070 -0.1527 0.0017 129. (0.17087) BD*( 2) C 15 - O 22 ( 67.49%) 0.8215* C 15 s( 0.05%)p99.99( 99.95%) -0.0001 0.0220 0.0037 0.6809 -0.0370 0.0462 -0.0067 -0.7283 0.0433 ( 32.51%) -0.5702* O 22 s( 0.02%)p99.99( 99.98%) 0.0000 0.0151 0.0008 0.6688 0.0006 0.0686 -0.0004 -0.7401 -0.0001 130. (0.10723) BD*( 1) O 16 - C 17 ( 29.91%) 0.5469* O 16 s( 31.12%)p 2.21( 68.88%) 0.0002 -0.5579 0.0004 0.2932 -0.0114 -0.7039 0.0011 0.3271 -0.0121 ( 70.09%) -0.8372* C 17 s( 25.23%)p 2.96( 74.77%) 0.0002 -0.5022 0.0088 -0.3890 -0.0384 0.6499 -0.0006 -0.4139 -0.0352 131. (0.05697) BD*( 1) C 17 - C 18 ( 51.58%) 0.7182* C 17 s( 40.32%)p 1.48( 59.68%) 0.0003 0.6345 -0.0241 -0.5626 -0.0001 -0.1659 0.0352 -0.5014 -0.0097 ( 48.42%) -0.6959* C 18 s( 28.33%)p 2.53( 71.67%) 0.0000 0.5322 -0.0027 0.5564 0.0134 0.3326 0.0376 0.5430 -0.0113 132. (0.01350) BD*( 1) C 17 - O 23 ( 66.69%) 0.8167* C 17 s( 33.94%)p 1.95( 66.06%) -0.0002 0.5808 0.0464 0.2492 0.0388 0.7375 0.0804 0.2143 0.0251 ( 33.31%) -0.5771* O 23 s( 45.13%)p 1.22( 54.87%) 0.0000 0.6717 0.0049 -0.2414 0.0023 -0.6838 0.0071 -0.1512 0.0016 133. (0.17088) BD*( 2) C 17 - O 23 ( 67.50%) 0.8216* C 17 s( 0.05%)p99.99( 99.95%) -0.0001 0.0219 0.0036 0.6830 -0.0371 -0.0372 0.0063 -0.7269 0.0431 ( 32.50%) -0.5701* O 23 s( 0.02%)p99.99( 99.98%) 0.0000 0.0149 0.0008 0.6715 0.0005 -0.0592 0.0004 -0.7385 -0.0001 134. (0.01515) BD*( 1) C 18 - C 19 ( 50.01%) 0.7072* C 18 s( 35.04%)p 1.85( 64.96%) 0.0000 0.5918 0.0158 -0.0562 -0.0202 -0.8017 -0.0335 -0.0293 -0.0367 ( 49.99%) -0.7070* C 19 s( 35.06%)p 1.85( 64.94%) 0.0000 0.5919 0.0158 -0.0674 -0.0208 0.8004 0.0328 -0.0358 -0.0372 135. (0.35768) BD*( 2) C 18 - C 19 ( 49.88%) 0.7062* C 18 s( 1.30%)p75.74( 98.70%) 0.0004 0.1133 -0.0138 -0.7744 0.0264 0.1159 -0.0022 0.6103 -0.0241 ( 50.12%) -0.7080* C 19 s( 1.30%)p75.66( 98.70%) 0.0004 0.1134 -0.0139 -0.7708 0.0261 -0.1216 0.0022 0.6138 -0.0243 136. (0.01314) BD*( 1) C 18 - H 20 ( 35.81%) 0.5985* C 18 s( 35.25%)p 1.84( 64.75%) 0.0002 -0.5937 0.0054 0.2937 -0.0073 -0.4802 0.0081 0.5748 0.0069 ( 64.19%) -0.8012* H 20 s(100.00%) -1.0000 -0.0021 137. (0.01309) BD*( 1) C 19 - H 21 ( 35.82%) 0.5985* C 19 s( 35.19%)p 1.84( 64.81%) 0.0002 -0.5932 0.0053 0.2892 -0.0071 0.4889 -0.0080 0.5703 0.0069 ( 64.18%) -0.8011* H 21 s(100.00%) -1.0000 -0.0021 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 55.8 325.6 53.0 318.4 6.5 122.1 150.9 4.9 2. BD ( 2) C 1 - C 2 55.8 325.6 50.6 190.0 95.8 127.9 19.0 92.5 3. BD ( 1) C 1 - C 4 90.9 90.8 88.8 98.7 8.2 87.1 262.8 8.2 6. BD ( 1) C 2 - C 12 29.3 55.0 33.4 46.5 6.1 152.7 238.4 2.6 7. BD ( 1) C 3 - C 4 123.3 216.9 121.5 211.7 4.8 54.2 44.1 6.4 8. BD ( 2) C 3 - C 4 123.3 216.9 127.1 341.5 92.6 51.0 170.2 95.6 10. BD ( 1) C 3 - C 9 27.8 308.0 32.0 316.8 6.1 154.2 124.6 2.5 12. BD ( 1) C 9 - H 10 73.1 24.1 73.3 22.8 1.3 -- -- -- 14. BD ( 1) C 9 - C 12 89.3 271.1 89.0 272.3 1.3 90.5 89.8 1.3 15. BD ( 1) C 12 - H 13 72.9 338.6 73.2 339.9 1.3 -- -- -- 17. BD ( 1) C 15 - O 16 64.7 65.7 60.2 57.6 8.4 112.4 249.2 4.3 18. BD ( 1) C 15 - C 19 129.2 157.1 131.4 168.1 8.7 51.9 328.1 7.1 19. BD ( 1) C 15 - O 22 76.5 289.7 74.4 290.4 2.2 101.9 110.5 1.8 20. BD ( 2) C 15 - O 22 76.5 289.7 136.7 3.5 89.1 137.7 5.8 89.1 21. BD ( 1) O 16 - C 17 115.5 115.3 112.6 111.8 4.3 60.0 303.4 8.4 22. BD ( 1) C 17 - C 18 129.2 204.1 131.5 193.1 8.7 52.0 33.0 7.1 23. BD ( 1) C 17 - O 23 76.6 71.4 74.6 70.6 2.2 101.8 250.5 1.8 24. BD ( 2) C 17 - O 23 76.6 71.4 136.6 357.3 89.1 137.6 355.0 89.1 25. BD ( 1) C 18 - C 19 89.8 270.4 94.5 264.8 7.4 95.0 96.0 7.4 26. BD ( 2) C 18 - C 19 89.8 270.4 52.2 171.4 97.0 52.0 189.1 97.0 27. BD ( 1) C 18 - H 20 138.7 116.5 136.5 121.2 3.9 -- -- -- 28. BD ( 1) C 19 - H 21 138.1 244.2 136.0 239.6 3.8 -- -- -- 42. LP ( 1) O 16 -- -- 43.4 0.6 -- -- -- -- 43. LP ( 2) O 16 -- -- 47.4 180.4 -- -- -- -- 44. LP ( 1) O 22 -- -- 74.9 291.6 -- -- -- -- 45. LP ( 2) O 22 -- -- 129.2 212.1 -- -- -- -- 46. LP ( 1) O 23 -- -- 75.1 69.4 -- -- -- -- 47. LP ( 2) O 23 -- -- 129.4 149.0 -- -- -- -- 111. BD*( 2) C 1 - C 2 55.8 325.6 50.6 190.0 95.8 127.9 19.0 92.5 117. BD*( 2) C 3 - C 4 123.3 216.9 127.1 341.5 92.6 51.0 170.2 95.6 126. BD*( 1) C 15 - O 16 64.7 65.7 60.2 57.6 8.4 112.4 249.2 4.3 129. BD*( 2) C 15 - O 22 76.5 289.7 136.7 3.5 89.1 137.7 5.8 89.1 130. BD*( 1) O 16 - C 17 115.5 115.3 112.6 111.8 4.3 60.0 303.4 8.4 133. BD*( 2) C 17 - O 23 76.6 71.4 136.6 357.3 89.1 137.6 355.0 89.1 135. BD*( 2) C 18 - C 19 89.8 270.4 52.2 171.4 97.0 52.0 189.1 97.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 60. RY*( 1) C 4 2.21 2.41 0.065 1. BD ( 1) C 1 - C 2 / 61. RY*( 2) C 4 1.61 2.01 0.051 1. BD ( 1) C 1 - C 2 / 74. RY*( 1) C 12 1.77 2.20 0.056 1. BD ( 1) C 1 - C 2 /111. BD*( 2) C 1 - C 2 1.01 1.14 0.032 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 1 - C 4 4.81 1.79 0.083 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 1 - H 5 2.35 1.71 0.057 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 2 - H 8 2.25 1.71 0.055 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 2 - C 12 2.12 1.57 0.052 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 4 - H 6 2.23 1.71 0.055 1. BD ( 1) C 1 - C 2 /124. BD*( 1) C 12 - H 13 1.14 1.69 0.039 2. BD ( 2) C 1 - C 2 / 62. RY*( 3) C 4 1.53 1.56 0.048 2. BD ( 2) C 1 - C 2 /117. BD*( 2) C 3 - C 4 33.80 0.50 0.119 2. BD ( 2) C 1 - C 2 /124. BD*( 1) C 12 - H 13 1.56 1.06 0.039 2. BD ( 2) C 1 - C 2 /125. BD*( 1) C 12 - H 14 2.10 1.03 0.045 3. BD ( 1) C 1 - C 4 / 52. RY*( 1) C 2 2.29 2.37 0.066 3. BD ( 1) C 1 - C 4 / 53. RY*( 2) C 2 0.82 2.04 0.037 3. BD ( 1) C 1 - C 4 / 56. RY*( 1) C 3 2.28 2.37 0.066 3. BD ( 1) C 1 - C 4 / 57. RY*( 2) C 3 0.85 2.03 0.037 3. BD ( 1) C 1 - C 4 /110. BD*( 1) C 1 - C 2 4.52 1.77 0.080 3. BD ( 1) C 1 - C 4 /113. BD*( 1) C 1 - H 5 1.70 1.67 0.048 3. BD ( 1) C 1 - C 4 /114. BD*( 1) C 2 - H 8 2.64 1.67 0.059 3. BD ( 1) C 1 - C 4 /116. BD*( 1) C 3 - C 4 4.52 1.77 0.080 3. BD ( 1) C 1 - C 4 /118. BD*( 1) C 3 - H 7 2.64 1.67 0.059 3. BD ( 1) C 1 - C 4 /120. BD*( 1) C 4 - H 6 1.70 1.67 0.048 4. BD ( 1) C 1 - H 5 / 52. RY*( 1) C 2 1.39 2.16 0.049 4. BD ( 1) C 1 - H 5 / 53. RY*( 2) C 2 0.50 1.83 0.027 4. BD ( 1) C 1 - H 5 / 60. RY*( 1) C 4 1.46 2.16 0.050 4. BD ( 1) C 1 - H 5 /110. BD*( 1) C 1 - C 2 2.89 1.56 0.060 4. BD ( 1) C 1 - H 5 /112. BD*( 1) C 1 - C 4 2.05 1.54 0.050 4. BD ( 1) C 1 - H 5 /115. BD*( 1) C 2 - C 12 4.68 1.32 0.070 4. BD ( 1) C 1 - H 5 /116. BD*( 1) C 3 - C 4 3.36 1.56 0.065 4. BD ( 1) C 1 - H 5 /117. BD*( 2) C 3 - C 4 0.72 0.89 0.024 5. BD ( 1) C 2 - H 8 / 48. RY*( 1) C 1 1.45 2.17 0.050 5. BD ( 1) C 2 - H 8 /110. BD*( 1) C 1 - C 2 2.91 1.57 0.060 5. BD ( 1) C 2 - H 8 /111. BD*( 2) C 1 - C 2 0.81 0.90 0.026 5. BD ( 1) C 2 - H 8 /112. BD*( 1) C 1 - C 4 4.20 1.55 0.072 5. BD ( 1) C 2 - H 8 /123. BD*( 1) C 9 - C 12 2.77 1.29 0.053 6. BD ( 1) C 2 - C 12 / 48. RY*( 1) C 1 1.10 2.27 0.045 6. BD ( 1) C 2 - C 12 / 49. RY*( 2) C 1 2.07 1.87 0.056 6. BD ( 1) C 2 - C 12 / 70. RY*( 3) C 9 0.95 1.88 0.038 6. BD ( 1) C 2 - C 12 /110. BD*( 1) C 1 - C 2 2.80 1.67 0.061 6. BD ( 1) C 2 - C 12 /113. BD*( 1) C 1 - H 5 3.40 1.58 0.065 6. BD ( 1) C 2 - C 12 /114. BD*( 1) C 2 - H 8 0.64 1.58 0.028 6. BD ( 1) C 2 - C 12 /121. BD*( 1) C 9 - H 10 0.61 1.55 0.028 6. BD ( 1) C 2 - C 12 /122. BD*( 1) C 9 - H 11 0.53 1.53 0.025 6. BD ( 1) C 2 - C 12 /123. BD*( 1) C 9 - C 12 0.63 1.39 0.026 6. BD ( 1) C 2 - C 12 /124. BD*( 1) C 12 - H 13 0.87 1.55 0.033 6. BD ( 1) C 2 - C 12 /125. BD*( 1) C 12 - H 14 0.95 1.53 0.034 7. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 1 2.23 2.41 0.066 7. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 1 1.60 2.01 0.051 7. BD ( 1) C 3 - C 4 / 68. RY*( 1) C 9 1.77 2.20 0.056 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 1 - C 4 4.82 1.79 0.083 7. BD ( 1) C 3 - C 4 /113. BD*( 1) C 1 - H 5 2.23 1.71 0.055 7. BD ( 1) C 3 - C 4 /117. BD*( 2) C 3 - C 4 0.99 1.14 0.032 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 3 - H 7 2.24 1.71 0.055 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 3 - C 9 2.12 1.57 0.052 7. BD ( 1) C 3 - C 4 /120. BD*( 1) C 4 - H 6 2.36 1.71 0.057 7. BD ( 1) C 3 - C 4 /121. BD*( 1) C 9 - H 10 1.14 1.69 0.039 8. BD ( 2) C 3 - C 4 / 50. RY*( 3) C 1 1.52 1.56 0.047 8. BD ( 2) C 3 - C 4 /111. BD*( 2) C 1 - C 2 33.92 0.50 0.119 8. BD ( 2) C 3 - C 4 /121. BD*( 1) C 9 - H 10 1.53 1.06 0.039 8. BD ( 2) C 3 - C 4 /122. BD*( 1) C 9 - H 11 2.12 1.03 0.045 9. BD ( 1) C 3 - H 7 / 60. RY*( 1) C 4 1.44 2.17 0.050 9. BD ( 1) C 3 - H 7 /112. BD*( 1) C 1 - C 4 4.21 1.55 0.072 9. BD ( 1) C 3 - H 7 /116. BD*( 1) C 3 - C 4 2.90 1.57 0.060 9. BD ( 1) C 3 - H 7 /117. BD*( 2) C 3 - C 4 0.81 0.90 0.026 9. BD ( 1) C 3 - H 7 /123. BD*( 1) C 9 - C 12 2.76 1.29 0.053 10. BD ( 1) C 3 - C 9 / 60. RY*( 1) C 4 1.11 2.27 0.045 10. BD ( 1) C 3 - C 9 / 61. RY*( 2) C 4 2.07 1.87 0.056 10. BD ( 1) C 3 - C 9 / 76. RY*( 3) C 12 0.95 1.88 0.038 10. BD ( 1) C 3 - C 9 /116. BD*( 1) C 3 - C 4 2.80 1.67 0.061 10. BD ( 1) C 3 - C 9 /118. BD*( 1) C 3 - H 7 0.65 1.58 0.029 10. BD ( 1) C 3 - C 9 /120. BD*( 1) C 4 - H 6 3.41 1.58 0.066 10. BD ( 1) C 3 - C 9 /121. BD*( 1) C 9 - H 10 0.88 1.55 0.033 10. BD ( 1) C 3 - C 9 /122. BD*( 1) C 9 - H 11 0.95 1.53 0.034 10. BD ( 1) C 3 - C 9 /123. BD*( 1) C 9 - C 12 0.62 1.39 0.026 10. BD ( 1) C 3 - C 9 /124. BD*( 1) C 12 - H 13 0.59 1.55 0.027 10. BD ( 1) C 3 - C 9 /125. BD*( 1) C 12 - H 14 0.55 1.53 0.026 11. BD ( 1) C 4 - H 6 / 48. RY*( 1) C 1 1.46 2.16 0.050 11. BD ( 1) C 4 - H 6 / 56. RY*( 1) C 3 1.39 2.16 0.049 11. BD ( 1) C 4 - H 6 /110. BD*( 1) C 1 - C 2 3.37 1.56 0.065 11. BD ( 1) C 4 - H 6 /111. BD*( 2) C 1 - C 2 0.73 0.89 0.024 11. BD ( 1) C 4 - H 6 /112. BD*( 1) C 1 - C 4 2.05 1.54 0.050 11. BD ( 1) C 4 - H 6 /116. BD*( 1) C 3 - C 4 2.90 1.56 0.060 11. BD ( 1) C 4 - H 6 /119. BD*( 1) C 3 - C 9 4.66 1.32 0.070 12. BD ( 1) C 9 - H 10 / 74. RY*( 1) C 12 0.89 1.93 0.037 12. BD ( 1) C 9 - H 10 /115. BD*( 1) C 2 - C 12 0.98 1.30 0.032 12. BD ( 1) C 9 - H 10 /116. BD*( 1) C 3 - C 4 2.92 1.54 0.060 12. BD ( 1) C 9 - H 10 /119. BD*( 1) C 3 - C 9 0.86 1.30 0.030 12. BD ( 1) C 9 - H 10 /122. BD*( 1) C 9 - H 11 0.67 1.40 0.027 12. BD ( 1) C 9 - H 10 /123. BD*( 1) C 9 - C 12 0.75 1.26 0.027 12. BD ( 1) C 9 - H 10 /125. BD*( 1) C 12 - H 14 0.64 1.40 0.027 13. BD ( 1) C 9 - H 11 / 74. RY*( 1) C 12 0.70 1.91 0.033 13. BD ( 1) C 9 - H 11 /115. BD*( 1) C 2 - C 12 0.99 1.29 0.032 13. BD ( 1) C 9 - H 11 /117. BD*( 2) C 3 - C 4 9.00 0.85 0.082 13. BD ( 1) C 9 - H 11 /119. BD*( 1) C 3 - C 9 0.84 1.29 0.029 13. BD ( 1) C 9 - H 11 /121. BD*( 1) C 9 - H 10 0.74 1.41 0.029 13. BD ( 1) C 9 - H 11 /123. BD*( 1) C 9 - C 12 0.64 1.24 0.025 13. BD ( 1) C 9 - H 11 /124. BD*( 1) C 12 - H 13 0.93 1.41 0.032 13. BD ( 1) C 9 - H 11 /125. BD*( 1) C 12 - H 14 0.54 1.39 0.024 14. BD ( 1) C 9 - C 12 /114. BD*( 1) C 2 - H 8 2.30 1.53 0.053 14. BD ( 1) C 9 - C 12 /115. BD*( 1) C 2 - C 12 0.70 1.39 0.028 14. BD ( 1) C 9 - C 12 /118. BD*( 1) C 3 - H 7 2.31 1.52 0.053 14. BD ( 1) C 9 - C 12 /119. BD*( 1) C 3 - C 9 0.70 1.39 0.028 14. BD ( 1) C 9 - C 12 /121. BD*( 1) C 9 - H 10 0.83 1.50 0.032 14. BD ( 1) C 9 - C 12 /122. BD*( 1) C 9 - H 11 0.84 1.48 0.031 14. BD ( 1) C 9 - C 12 /124. BD*( 1) C 12 - H 13 0.84 1.50 0.032 14. BD ( 1) C 9 - C 12 /125. BD*( 1) C 12 - H 14 0.83 1.48 0.031 15. BD ( 1) C 12 - H 13 / 68. RY*( 1) C 9 0.90 1.93 0.037 15. BD ( 1) C 12 - H 13 /110. BD*( 1) C 1 - C 2 2.90 1.54 0.060 15. BD ( 1) C 12 - H 13 /115. BD*( 1) C 2 - C 12 0.86 1.30 0.030 15. BD ( 1) C 12 - H 13 /119. BD*( 1) C 3 - C 9 0.94 1.30 0.031 15. BD ( 1) C 12 - H 13 /122. BD*( 1) C 9 - H 11 0.67 1.40 0.027 15. BD ( 1) C 12 - H 13 /123. BD*( 1) C 9 - C 12 0.74 1.26 0.027 15. BD ( 1) C 12 - H 13 /125. BD*( 1) C 12 - H 14 0.68 1.40 0.028 16. BD ( 1) C 12 - H 14 / 68. RY*( 1) C 9 0.70 1.92 0.033 16. BD ( 1) C 12 - H 14 /111. BD*( 2) C 1 - C 2 9.02 0.85 0.083 16. BD ( 1) C 12 - H 14 /115. BD*( 1) C 2 - C 12 0.84 1.29 0.029 16. BD ( 1) C 12 - H 14 /119. BD*( 1) C 3 - C 9 1.03 1.29 0.033 16. BD ( 1) C 12 - H 14 /121. BD*( 1) C 9 - H 10 0.89 1.41 0.032 16. BD ( 1) C 12 - H 14 /122. BD*( 1) C 9 - H 11 0.54 1.39 0.024 16. BD ( 1) C 12 - H 14 /123. BD*( 1) C 9 - C 12 0.64 1.24 0.025 16. BD ( 1) C 12 - H 14 /124. BD*( 1) C 12 - H 13 0.74 1.41 0.029 29. CR ( 1) C 1 / 53. RY*( 2) C 2 3.80 12.11 0.192 29. CR ( 1) C 1 / 54. RY*( 3) C 2 0.83 12.38 0.091 29. CR ( 1) C 1 / 61. RY*( 2) C 4 2.42 12.04 0.152 29. CR ( 1) C 1 / 62. RY*( 3) C 4 0.70 12.23 0.082 29. CR ( 1) C 1 / 64. RY*( 1) H 5 1.60 11.87 0.123 29. CR ( 1) C 1 /110. BD*( 1) C 1 - C 2 0.99 11.84 0.097 30. CR ( 1) C 2 / 48. RY*( 1) C 1 0.98 12.48 0.099 30. CR ( 1) C 2 / 49. RY*( 2) C 1 2.49 12.08 0.155 30. CR ( 1) C 2 / 51. RY*( 4) C 1 0.60 12.76 0.078 30. CR ( 1) C 2 / 67. RY*( 1) H 8 1.57 11.94 0.122 30. CR ( 1) C 2 / 76. RY*( 3) C 12 1.94 12.09 0.137 30. CR ( 1) C 2 /110. BD*( 1) C 1 - C 2 1.19 11.88 0.107 30. CR ( 1) C 2 /111. BD*( 2) C 1 - C 2 0.86 11.21 0.093 31. CR ( 1) C 3 / 60. RY*( 1) C 4 0.98 12.48 0.099 31. CR ( 1) C 3 / 61. RY*( 2) C 4 2.48 12.08 0.155 31. CR ( 1) C 3 / 63. RY*( 4) C 4 0.61 12.76 0.079 31. CR ( 1) C 3 / 66. RY*( 1) H 7 1.56 11.94 0.122 31. CR ( 1) C 3 / 70. RY*( 3) C 9 1.94 12.09 0.137 31. CR ( 1) C 3 /116. BD*( 1) C 3 - C 4 1.20 11.88 0.107 31. CR ( 1) C 3 /117. BD*( 2) C 3 - C 4 0.86 11.21 0.093 32. CR ( 1) C 4 / 49. RY*( 2) C 1 2.43 12.04 0.153 32. CR ( 1) C 4 / 50. RY*( 3) C 1 0.69 12.23 0.082 32. CR ( 1) C 4 / 57. RY*( 2) C 3 3.84 12.11 0.192 32. CR ( 1) C 4 / 58. RY*( 3) C 3 0.81 12.38 0.089 32. CR ( 1) C 4 / 65. RY*( 1) H 6 1.60 11.87 0.123 32. CR ( 1) C 4 /116. BD*( 1) C 3 - C 4 1.00 11.84 0.097 33. CR ( 1) C 9 / 56. RY*( 1) C 3 0.81 12.46 0.090 33. CR ( 1) C 9 / 59. RY*( 4) C 3 0.64 12.94 0.081 33. CR ( 1) C 9 / 72. RY*( 1) H 10 1.45 12.06 0.118 33. CR ( 1) C 9 / 73. RY*( 1) H 11 1.35 11.99 0.114 33. CR ( 1) C 9 / 75. RY*( 2) C 12 0.64 12.22 0.079 33. CR ( 1) C 9 / 76. RY*( 3) C 12 0.57 12.06 0.074 34. CR ( 1) C 12 / 52. RY*( 1) C 2 0.83 12.46 0.091 34. CR ( 1) C 12 / 55. RY*( 4) C 2 0.64 12.94 0.081 34. CR ( 1) C 12 / 69. RY*( 2) C 9 0.64 12.22 0.079 34. CR ( 1) C 12 / 70. RY*( 3) C 9 0.58 12.06 0.075 34. CR ( 1) C 12 / 78. RY*( 1) H 13 1.46 12.06 0.118 34. CR ( 1) C 12 / 79. RY*( 1) H 14 1.36 11.99 0.114 111. BD*( 2) C 1 - C 2 / 50. RY*( 3) C 1 1.28 1.06 0.096 111. BD*( 2) C 1 - C 2 / 54. RY*( 3) C 2 0.76 1.21 0.079 111. BD*( 2) C 1 - C 2 /115. BD*( 1) C 2 - C 12 0.86 0.44 0.050 111. BD*( 2) C 1 - C 2 /125. BD*( 1) C 12 - H 14 0.96 0.53 0.058 117. BD*( 2) C 3 - C 4 / 58. RY*( 3) C 3 0.76 1.21 0.079 117. BD*( 2) C 3 - C 4 / 62. RY*( 3) C 4 1.27 1.06 0.096 117. BD*( 2) C 3 - C 4 /119. BD*( 1) C 3 - C 9 0.86 0.44 0.049 117. BD*( 2) C 3 - C 4 /122. BD*( 1) C 9 - H 11 0.97 0.53 0.059 117. BD*( 2) C 3 - C 4 /123. BD*( 1) C 9 - C 12 0.51 0.39 0.036 from unit 1 to unit 2 1. BD ( 1) C 1 - C 2 / 82. RY*( 3) C 15 0.08 2.70 0.013 1. BD ( 1) C 1 - C 2 / 83. RY*( 4) C 15 0.10 2.08 0.013 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) C 19 1.23 2.32 0.048 1. BD ( 1) C 1 - C 2 / 98. RY*( 3) C 19 0.17 2.13 0.017 1. BD ( 1) C 1 - C 2 / 99. RY*( 4) C 19 0.14 2.82 0.018 1. BD ( 1) C 1 - C 2 /101. RY*( 1) H 21 0.10 1.84 0.012 1. BD ( 1) C 1 - C 2 /135. BD*( 2) C 18 - C 19 1.24 1.10 0.036 2. BD ( 2) C 1 - C 2 / 97. RY*( 2) C 19 0.46 1.69 0.027 2. BD ( 2) C 1 - C 2 / 98. RY*( 3) C 19 0.39 1.49 0.024 2. BD ( 2) C 1 - C 2 /129. BD*( 2) C 15 - O 22 0.10 0.50 0.006 2. BD ( 2) C 1 - C 2 /133. BD*( 2) C 17 - O 23 0.19 0.50 0.009 2. BD ( 2) C 1 - C 2 /135. BD*( 2) C 18 - C 19 38.24 0.46 0.119 2. BD ( 2) C 1 - C 2 /137. BD*( 1) C 19 - H 21 0.23 1.09 0.015 3. BD ( 1) C 1 - C 4 / 92. RY*( 1) C 18 0.10 2.39 0.014 3. BD ( 1) C 1 - C 4 / 93. RY*( 2) C 18 0.07 2.28 0.011 3. BD ( 1) C 1 - C 4 / 96. RY*( 1) C 19 0.11 2.40 0.014 3. BD ( 1) C 1 - C 4 / 97. RY*( 2) C 19 0.08 2.28 0.012 5. BD ( 1) C 2 - H 8 / 98. RY*( 3) C 19 0.54 1.89 0.029 5. BD ( 1) C 2 - H 8 / 99. RY*( 4) C 19 0.05 2.58 0.011 5. BD ( 1) C 2 - H 8 /127. BD*( 1) C 15 - C 19 0.06 1.37 0.008 5. BD ( 1) C 2 - H 8 /134. BD*( 1) C 18 - C 19 0.09 1.55 0.011 5. BD ( 1) C 2 - H 8 /135. BD*( 2) C 18 - C 19 1.46 0.86 0.035 6. BD ( 1) C 2 - C 12 / 82. RY*( 3) C 15 0.18 2.56 0.019 6. BD ( 1) C 2 - C 12 / 83. RY*( 4) C 15 0.11 1.94 0.013 6. BD ( 1) C 2 - C 12 / 96. RY*( 1) C 19 0.63 2.30 0.034 6. BD ( 1) C 2 - C 12 / 97. RY*( 2) C 19 0.37 2.19 0.025 6. BD ( 1) C 2 - C 12 /129. BD*( 2) C 15 - O 22 0.13 1.00 0.010 6. BD ( 1) C 2 - C 12 /135. BD*( 2) C 18 - C 19 2.10 0.96 0.044 7. BD ( 1) C 3 - C 4 / 90. RY*( 3) C 17 0.07 2.69 0.012 7. BD ( 1) C 3 - C 4 / 91. RY*( 4) C 17 0.10 2.08 0.013 7. BD ( 1) C 3 - C 4 / 93. RY*( 2) C 18 1.22 2.33 0.048 7. BD ( 1) C 3 - C 4 / 94. RY*( 3) C 18 0.16 2.13 0.017 7. BD ( 1) C 3 - C 4 / 95. RY*( 4) C 18 0.14 2.82 0.018 7. BD ( 1) C 3 - C 4 /100. RY*( 1) H 20 0.10 1.84 0.012 7. BD ( 1) C 3 - C 4 /135. BD*( 2) C 18 - C 19 1.21 1.10 0.036 8. BD ( 2) C 3 - C 4 / 93. RY*( 2) C 18 0.44 1.69 0.027 8. BD ( 2) C 3 - C 4 / 94. RY*( 3) C 18 0.40 1.49 0.024 8. BD ( 2) C 3 - C 4 /129. BD*( 2) C 15 - O 22 0.19 0.50 0.009 8. BD ( 2) C 3 - C 4 /133. BD*( 2) C 17 - O 23 0.08 0.50 0.006 8. BD ( 2) C 3 - C 4 /135. BD*( 2) C 18 - C 19 37.51 0.46 0.118 8. BD ( 2) C 3 - C 4 /136. BD*( 1) C 18 - H 20 0.24 1.09 0.016 9. BD ( 1) C 3 - H 7 / 94. RY*( 3) C 18 0.56 1.89 0.029 9. BD ( 1) C 3 - H 7 / 95. RY*( 4) C 18 0.05 2.58 0.011 9. BD ( 1) C 3 - H 7 /131. BD*( 1) C 17 - C 18 0.06 1.37 0.008 9. BD ( 1) C 3 - H 7 /134. BD*( 1) C 18 - C 19 0.09 1.55 0.011 9. BD ( 1) C 3 - H 7 /135. BD*( 2) C 18 - C 19 1.44 0.86 0.034 10. BD ( 1) C 3 - C 9 / 90. RY*( 3) C 17 0.17 2.56 0.019 10. BD ( 1) C 3 - C 9 / 91. RY*( 4) C 17 0.10 1.94 0.013 10. BD ( 1) C 3 - C 9 / 92. RY*( 1) C 18 0.62 2.30 0.034 10. BD ( 1) C 3 - C 9 / 93. RY*( 2) C 18 0.38 2.19 0.026 10. BD ( 1) C 3 - C 9 /133. BD*( 2) C 17 - O 23 0.12 1.00 0.010 10. BD ( 1) C 3 - C 9 /135. BD*( 2) C 18 - C 19 2.12 0.96 0.044 12. BD ( 1) C 9 - H 10 / 90. RY*( 3) C 17 0.26 2.42 0.022 12. BD ( 1) C 9 - H 10 /130. BD*( 1) O 16 - C 17 0.16 1.20 0.013 12. BD ( 1) C 9 - H 10 /132. BD*( 1) C 17 - O 23 0.06 1.54 0.008 12. BD ( 1) C 9 - H 10 /133. BD*( 2) C 17 - O 23 1.07 0.86 0.028 13. BD ( 1) C 9 - H 11 / 90. RY*( 3) C 17 0.12 2.41 0.016 13. BD ( 1) C 9 - H 11 / 92. RY*( 1) C 18 0.06 2.15 0.010 13. BD ( 1) C 9 - H 11 /133. BD*( 2) C 17 - O 23 0.12 0.85 0.009 14. BD ( 1) C 9 - C 12 / 90. RY*( 3) C 17 0.06 2.51 0.011 15. BD ( 1) C 12 - H 13 / 82. RY*( 3) C 15 0.24 2.43 0.022 15. BD ( 1) C 12 - H 13 /126. BD*( 1) C 15 - O 16 0.18 1.20 0.014 15. BD ( 1) C 12 - H 13 /129. BD*( 2) C 15 - O 22 1.09 0.86 0.029 16. BD ( 1) C 12 - H 14 / 82. RY*( 3) C 15 0.12 2.41 0.015 16. BD ( 1) C 12 - H 14 / 96. RY*( 1) C 19 0.06 2.16 0.010 16. BD ( 1) C 12 - H 14 /129. BD*( 2) C 15 - O 22 0.12 0.85 0.009 29. CR ( 1) C 1 / 97. RY*( 2) C 19 0.07 12.36 0.027 30. CR ( 1) C 2 / 97. RY*( 2) C 19 0.17 12.40 0.041 30. CR ( 1) C 2 / 98. RY*( 3) C 19 0.12 12.20 0.034 30. CR ( 1) C 2 /135. BD*( 2) C 18 - C 19 0.39 11.17 0.065 31. CR ( 1) C 3 / 93. RY*( 2) C 18 0.17 12.40 0.041 31. CR ( 1) C 3 / 94. RY*( 3) C 18 0.12 12.20 0.035 31. CR ( 1) C 3 /135. BD*( 2) C 18 - C 19 0.39 11.17 0.065 32. CR ( 1) C 4 / 93. RY*( 2) C 18 0.07 12.36 0.026 111. BD*( 2) C 1 - C 2 /127. BD*( 1) C 15 - C 19 0.38 0.47 0.031 111. BD*( 2) C 1 - C 2 /137. BD*( 1) C 19 - H 21 0.10 0.59 0.019 117. BD*( 2) C 3 - C 4 /131. BD*( 1) C 17 - C 18 0.37 0.47 0.031 117. BD*( 2) C 3 - C 4 /136. BD*( 1) C 18 - H 20 0.10 0.59 0.019 from unit 2 to unit 1 18. BD ( 1) C 15 - C 19 / 50. RY*( 3) C 1 0.26 2.15 0.021 18. BD ( 1) C 15 - C 19 / 52. RY*( 1) C 2 0.11 2.37 0.015 18. BD ( 1) C 15 - C 19 / 53. RY*( 2) C 2 0.49 2.04 0.028 18. BD ( 1) C 15 - C 19 / 54. RY*( 3) C 2 0.27 2.31 0.022 18. BD ( 1) C 15 - C 19 / 55. RY*( 4) C 2 0.18 2.85 0.020 18. BD ( 1) C 15 - C 19 / 75. RY*( 2) C 12 0.39 2.13 0.026 18. BD ( 1) C 15 - C 19 /111. BD*( 2) C 1 - C 2 2.05 1.10 0.045 18. BD ( 1) C 15 - C 19 /124. BD*( 1) C 12 - H 13 0.09 1.65 0.011 18. BD ( 1) C 15 - C 19 /125. BD*( 1) C 12 - H 14 0.07 1.63 0.010 20. BD ( 2) C 15 - O 22 / 75. RY*( 2) C 12 0.10 1.74 0.012 20. BD ( 2) C 15 - O 22 /110. BD*( 1) C 1 - C 2 0.09 1.38 0.010 20. BD ( 2) C 15 - O 22 /111. BD*( 2) C 1 - C 2 0.08 0.71 0.007 20. BD ( 2) C 15 - O 22 /124. BD*( 1) C 12 - H 13 0.71 1.26 0.027 20. BD ( 2) C 15 - O 22 /125. BD*( 1) C 12 - H 14 0.06 1.24 0.007 22. BD ( 1) C 17 - C 18 / 56. RY*( 1) C 3 0.12 2.37 0.015 22. BD ( 1) C 17 - C 18 / 57. RY*( 2) C 3 0.47 2.03 0.028 22. BD ( 1) C 17 - C 18 / 58. RY*( 3) C 3 0.24 2.30 0.021 22. BD ( 1) C 17 - C 18 / 59. RY*( 4) C 3 0.17 2.85 0.020 22. BD ( 1) C 17 - C 18 / 62. RY*( 3) C 4 0.26 2.15 0.021 22. BD ( 1) C 17 - C 18 / 69. RY*( 2) C 9 0.41 2.14 0.026 22. BD ( 1) C 17 - C 18 /117. BD*( 2) C 3 - C 4 1.95 1.10 0.044 22. BD ( 1) C 17 - C 18 /121. BD*( 1) C 9 - H 10 0.08 1.65 0.010 22. BD ( 1) C 17 - C 18 /122. BD*( 1) C 9 - H 11 0.08 1.63 0.010 24. BD ( 2) C 17 - O 23 / 69. RY*( 2) C 9 0.09 1.75 0.011 24. BD ( 2) C 17 - O 23 /116. BD*( 1) C 3 - C 4 0.08 1.38 0.010 24. BD ( 2) C 17 - O 23 /117. BD*( 2) C 3 - C 4 0.06 0.71 0.006 24. BD ( 2) C 17 - O 23 /121. BD*( 1) C 9 - H 10 0.79 1.26 0.028 24. BD ( 2) C 17 - O 23 /122. BD*( 1) C 9 - H 11 0.07 1.24 0.008 25. BD ( 1) C 18 - C 19 / 50. RY*( 3) C 1 0.06 2.22 0.010 25. BD ( 1) C 18 - C 19 / 52. RY*( 1) C 2 0.51 2.44 0.032 25. BD ( 1) C 18 - C 19 / 56. RY*( 1) C 3 0.49 2.44 0.031 25. BD ( 1) C 18 - C 19 / 62. RY*( 3) C 4 0.07 2.21 0.011 25. BD ( 1) C 18 - C 19 /111. BD*( 2) C 1 - C 2 0.68 1.16 0.026 25. BD ( 1) C 18 - C 19 /117. BD*( 2) C 3 - C 4 0.67 1.16 0.026 26. BD ( 2) C 18 - C 19 / 53. RY*( 2) C 2 0.18 1.47 0.016 26. BD ( 2) C 18 - C 19 / 54. RY*( 3) C 2 0.34 1.74 0.023 26. BD ( 2) C 18 - C 19 / 57. RY*( 2) C 3 0.18 1.47 0.015 26. BD ( 2) C 18 - C 19 / 58. RY*( 3) C 3 0.34 1.74 0.023 26. BD ( 2) C 18 - C 19 /111. BD*( 2) C 1 - C 2 16.07 0.53 0.083 26. BD ( 2) C 18 - C 19 /115. BD*( 1) C 2 - C 12 0.24 0.97 0.015 26. BD ( 2) C 18 - C 19 /117. BD*( 2) C 3 - C 4 16.14 0.53 0.083 26. BD ( 2) C 18 - C 19 /119. BD*( 1) C 3 - C 9 0.25 0.97 0.015 26. BD ( 2) C 18 - C 19 /122. BD*( 1) C 9 - H 11 0.20 1.06 0.014 26. BD ( 2) C 18 - C 19 /125. BD*( 1) C 12 - H 14 0.20 1.06 0.014 27. BD ( 1) C 18 - H 20 / 58. RY*( 3) C 3 0.71 2.13 0.035 27. BD ( 1) C 18 - H 20 / 59. RY*( 4) C 3 0.05 2.68 0.011 27. BD ( 1) C 18 - H 20 / 62. RY*( 3) C 4 0.18 1.98 0.017 27. BD ( 1) C 18 - H 20 / 68. RY*( 1) C 9 0.05 1.99 0.009 27. BD ( 1) C 18 - H 20 / 69. RY*( 2) C 9 0.09 1.96 0.012 27. BD ( 1) C 18 - H 20 /117. BD*( 2) C 3 - C 4 2.15 0.92 0.042 28. BD ( 1) C 19 - H 21 / 50. RY*( 3) C 1 0.19 1.98 0.018 28. BD ( 1) C 19 - H 21 / 54. RY*( 3) C 2 0.69 2.13 0.034 28. BD ( 1) C 19 - H 21 / 74. RY*( 1) C 12 0.05 1.99 0.009 28. BD ( 1) C 19 - H 21 / 75. RY*( 2) C 12 0.09 1.96 0.012 28. BD ( 1) C 19 - H 21 /111. BD*( 2) C 1 - C 2 2.01 0.92 0.041 35. CR ( 1) C 15 / 75. RY*( 2) C 12 0.06 12.42 0.025 35. CR ( 1) C 15 / 78. RY*( 1) H 13 0.07 12.26 0.026 37. CR ( 1) C 17 / 69. RY*( 2) C 9 0.07 12.42 0.026 37. CR ( 1) C 17 / 72. RY*( 1) H 10 0.07 12.26 0.026 38. CR ( 1) C 18 / 58. RY*( 3) C 3 0.19 12.42 0.044 38. CR ( 1) C 18 /117. BD*( 2) C 3 - C 4 0.41 11.21 0.064 39. CR ( 1) C 19 / 54. RY*( 3) C 2 0.20 12.42 0.044 39. CR ( 1) C 19 /111. BD*( 2) C 1 - C 2 0.41 11.21 0.064 43. LP ( 2) O 16 / 69. RY*( 2) C 9 0.06 1.69 0.009 43. LP ( 2) O 16 / 72. RY*( 1) H 10 0.05 1.53 0.008 43. LP ( 2) O 16 / 75. RY*( 2) C 12 0.07 1.69 0.010 43. LP ( 2) O 16 / 78. RY*( 1) H 13 0.06 1.53 0.009 43. LP ( 2) O 16 /111. BD*( 2) C 1 - C 2 0.12 0.65 0.008 43. LP ( 2) O 16 /117. BD*( 2) C 3 - C 4 0.12 0.65 0.008 43. LP ( 2) O 16 /124. BD*( 1) C 12 - H 13 0.08 1.21 0.009 126. BD*( 1) C 15 - O 16 /124. BD*( 1) C 12 - H 13 0.14 0.23 0.021 126. BD*( 1) C 15 - O 16 /125. BD*( 1) C 12 - H 14 0.08 0.20 0.015 129. BD*( 2) C 15 - O 22 / 78. RY*( 1) H 13 0.07 0.88 0.024 129. BD*( 2) C 15 - O 22 /124. BD*( 1) C 12 - H 13 0.06 0.56 0.018 129. BD*( 2) C 15 - O 22 /125. BD*( 1) C 12 - H 14 0.12 0.54 0.024 130. BD*( 1) O 16 - C 17 /121. BD*( 1) C 9 - H 10 0.13 0.23 0.020 130. BD*( 1) O 16 - C 17 /122. BD*( 1) C 9 - H 11 0.08 0.20 0.015 133. BD*( 2) C 17 - O 23 / 72. RY*( 1) H 10 0.08 0.88 0.025 133. BD*( 2) C 17 - O 23 /121. BD*( 1) C 9 - H 10 0.05 0.56 0.016 133. BD*( 2) C 17 - O 23 /122. BD*( 1) C 9 - H 11 0.12 0.54 0.024 135. BD*( 2) C 18 - C 19 / 54. RY*( 3) C 2 0.05 1.25 0.017 135. BD*( 2) C 18 - C 19 / 58. RY*( 3) C 3 0.05 1.25 0.017 135. BD*( 2) C 18 - C 19 /111. BD*( 2) C 1 - C 2 63.05 0.04 0.084 135. BD*( 2) C 18 - C 19 /114. BD*( 1) C 2 - H 8 0.06 0.62 0.012 135. BD*( 2) C 18 - C 19 /115. BD*( 1) C 2 - C 12 0.09 0.48 0.014 135. BD*( 2) C 18 - C 19 /117. BD*( 2) C 3 - C 4 63.29 0.04 0.084 135. BD*( 2) C 18 - C 19 /118. BD*( 1) C 3 - H 7 0.05 0.62 0.012 135. BD*( 2) C 18 - C 19 /119. BD*( 1) C 3 - C 9 0.10 0.48 0.014 within unit 2 17. BD ( 1) C 15 - O 16 / 81. RY*( 2) C 15 0.74 2.26 0.037 17. BD ( 1) C 15 - O 16 / 89. RY*( 2) C 17 3.55 2.25 0.080 17. BD ( 1) C 15 - O 16 /132. BD*( 1) C 17 - O 23 3.77 2.00 0.078 17. BD ( 1) C 15 - O 16 /137. BD*( 1) C 19 - H 21 1.76 1.91 0.052 18. BD ( 1) C 15 - C 19 / 84. RY*( 1) O 16 0.51 3.78 0.039 18. BD ( 1) C 15 - C 19 / 92. RY*( 1) C 18 1.81 2.39 0.059 18. BD ( 1) C 15 - C 19 /102. RY*( 1) O 22 1.40 2.97 0.058 18. BD ( 1) C 15 - C 19 /126. BD*( 1) C 15 - O 16 1.07 1.43 0.036 18. BD ( 1) C 15 - C 19 /128. BD*( 1) C 15 - O 22 1.81 1.77 0.051 18. BD ( 1) C 15 - C 19 /131. BD*( 1) C 17 - C 18 0.82 1.56 0.032 18. BD ( 1) C 15 - C 19 /134. BD*( 1) C 18 - C 19 2.41 1.75 0.058 18. BD ( 1) C 15 - C 19 /135. BD*( 2) C 18 - C 19 0.65 1.05 0.026 18. BD ( 1) C 15 - C 19 /136. BD*( 1) C 18 - H 20 4.38 1.68 0.077 18. BD ( 1) C 15 - C 19 /137. BD*( 1) C 19 - H 21 0.85 1.68 0.034 19. BD ( 1) C 15 - O 22 / 80. RY*( 1) C 15 2.67 2.53 0.074 19. BD ( 1) C 15 - O 22 /127. BD*( 1) C 15 - C 19 1.61 2.14 0.053 19. BD ( 1) C 15 - O 22 /130. BD*( 1) O 16 - C 17 0.97 2.01 0.041 20. BD ( 2) C 15 - O 22 /135. BD*( 2) C 18 - C 19 4.99 0.67 0.056 21. BD ( 1) O 16 - C 17 / 81. RY*( 2) C 15 3.55 2.26 0.080 21. BD ( 1) O 16 - C 17 / 89. RY*( 2) C 17 0.74 2.25 0.037 21. BD ( 1) O 16 - C 17 /128. BD*( 1) C 15 - O 22 3.79 2.00 0.078 21. BD ( 1) O 16 - C 17 /136. BD*( 1) C 18 - H 20 1.75 1.91 0.052 22. BD ( 1) C 17 - C 18 / 84. RY*( 1) O 16 0.51 3.78 0.039 22. BD ( 1) C 17 - C 18 / 96. RY*( 1) C 19 1.80 2.40 0.059 22. BD ( 1) C 17 - C 18 /106. RY*( 1) O 23 1.40 2.97 0.058 22. BD ( 1) C 17 - C 18 /127. BD*( 1) C 15 - C 19 0.82 1.56 0.032 22. BD ( 1) C 17 - C 18 /130. BD*( 1) O 16 - C 17 1.08 1.43 0.036 22. BD ( 1) C 17 - C 18 /132. BD*( 1) C 17 - O 23 1.81 1.77 0.051 22. BD ( 1) C 17 - C 18 /134. BD*( 1) C 18 - C 19 2.40 1.74 0.058 22. BD ( 1) C 17 - C 18 /135. BD*( 2) C 18 - C 19 0.65 1.05 0.026 22. BD ( 1) C 17 - C 18 /136. BD*( 1) C 18 - H 20 0.85 1.68 0.034 22. BD ( 1) C 17 - C 18 /137. BD*( 1) C 19 - H 21 4.42 1.68 0.077 23. BD ( 1) C 17 - O 23 / 88. RY*( 1) C 17 2.66 2.53 0.074 23. BD ( 1) C 17 - O 23 /126. BD*( 1) C 15 - O 16 0.97 2.01 0.041 23. BD ( 1) C 17 - O 23 /131. BD*( 1) C 17 - C 18 1.60 2.14 0.053 24. BD ( 2) C 17 - O 23 /135. BD*( 2) C 18 - C 19 4.98 0.67 0.056 25. BD ( 1) C 18 - C 19 / 81. RY*( 2) C 15 1.85 2.09 0.056 25. BD ( 1) C 18 - C 19 / 89. RY*( 2) C 17 1.84 2.08 0.055 25. BD ( 1) C 18 - C 19 /126. BD*( 1) C 15 - O 16 0.81 1.49 0.032 25. BD ( 1) C 18 - C 19 /127. BD*( 1) C 15 - C 19 1.24 1.63 0.040 25. BD ( 1) C 18 - C 19 /128. BD*( 1) C 15 - O 22 4.00 1.83 0.077 25. BD ( 1) C 18 - C 19 /130. BD*( 1) O 16 - C 17 0.81 1.49 0.032 25. BD ( 1) C 18 - C 19 /131. BD*( 1) C 17 - C 18 1.23 1.63 0.040 25. BD ( 1) C 18 - C 19 /132. BD*( 1) C 17 - O 23 4.00 1.84 0.077 25. BD ( 1) C 18 - C 19 /136. BD*( 1) C 18 - H 20 3.25 1.74 0.067 25. BD ( 1) C 18 - C 19 /137. BD*( 1) C 19 - H 21 3.25 1.74 0.067 26. BD ( 2) C 18 - C 19 /129. BD*( 2) C 15 - O 22 28.32 0.53 0.112 26. BD ( 2) C 18 - C 19 /133. BD*( 2) C 17 - O 23 28.48 0.53 0.112 27. BD ( 1) C 18 - H 20 / 88. RY*( 1) C 17 1.23 1.78 0.042 27. BD ( 1) C 18 - H 20 / 96. RY*( 1) C 19 1.36 2.23 0.049 27. BD ( 1) C 18 - H 20 /127. BD*( 1) C 15 - C 19 2.27 1.39 0.051 27. BD ( 1) C 18 - H 20 /130. BD*( 1) O 16 - C 17 2.35 1.25 0.049 27. BD ( 1) C 18 - H 20 /131. BD*( 1) C 17 - C 18 1.05 1.39 0.034 27. BD ( 1) C 18 - H 20 /134. BD*( 1) C 18 - C 19 4.90 1.57 0.078 28. BD ( 1) C 19 - H 21 / 80. RY*( 1) C 15 1.23 1.78 0.042 28. BD ( 1) C 19 - H 21 / 92. RY*( 1) C 18 1.35 2.22 0.049 28. BD ( 1) C 19 - H 21 /126. BD*( 1) C 15 - O 16 2.36 1.25 0.050 28. BD ( 1) C 19 - H 21 /127. BD*( 1) C 15 - C 19 1.05 1.39 0.034 28. BD ( 1) C 19 - H 21 /131. BD*( 1) C 17 - C 18 2.28 1.39 0.051 28. BD ( 1) C 19 - H 21 /134. BD*( 1) C 18 - C 19 4.89 1.57 0.078 35. CR ( 1) C 15 / 80. RY*( 1) C 15 1.06 12.24 0.102 35. CR ( 1) C 15 / 96. RY*( 1) C 19 1.17 12.69 0.109 35. CR ( 1) C 15 /126. BD*( 1) C 15 - O 16 1.47 11.71 0.120 35. CR ( 1) C 15 /127. BD*( 1) C 15 - C 19 1.19 11.85 0.108 35. CR ( 1) C 15 /130. BD*( 1) O 16 - C 17 0.71 11.71 0.083 36. CR ( 1) O 16 / 81. RY*( 2) C 15 3.36 21.32 0.239 36. CR ( 1) O 16 / 84. RY*( 1) O 16 0.50 23.07 0.096 36. CR ( 1) O 16 / 86. RY*( 3) O 16 0.67 22.78 0.110 36. CR ( 1) O 16 / 89. RY*( 2) C 17 3.36 21.32 0.240 37. CR ( 1) C 17 / 88. RY*( 1) C 17 1.06 12.24 0.102 37. CR ( 1) C 17 / 92. RY*( 1) C 18 1.19 12.68 0.110 37. CR ( 1) C 17 /126. BD*( 1) C 15 - O 16 0.71 11.71 0.083 37. CR ( 1) C 17 /130. BD*( 1) O 16 - C 17 1.47 11.71 0.120 37. CR ( 1) C 17 /131. BD*( 1) C 17 - C 18 1.19 11.85 0.108 38. CR ( 1) C 18 / 88. RY*( 1) C 17 0.83 12.07 0.090 38. CR ( 1) C 18 / 89. RY*( 2) C 17 1.52 12.13 0.122 38. CR ( 1) C 18 / 90. RY*( 3) C 17 0.83 12.76 0.092 38. CR ( 1) C 18 / 97. RY*( 2) C 19 1.57 12.39 0.125 38. CR ( 1) C 18 / 98. RY*( 3) C 19 2.38 12.19 0.152 38. CR ( 1) C 18 /100. RY*( 1) H 20 1.77 11.91 0.130 38. CR ( 1) C 18 /132. BD*( 1) C 17 - O 23 0.70 11.88 0.082 38. CR ( 1) C 18 /134. BD*( 1) C 18 - C 19 1.47 11.86 0.118 38. CR ( 1) C 18 /135. BD*( 2) C 18 - C 19 1.23 11.16 0.115 38. CR ( 1) C 18 /137. BD*( 1) C 19 - H 21 0.68 11.79 0.080 39. CR ( 1) C 19 / 80. RY*( 1) C 15 0.83 12.06 0.090 39. CR ( 1) C 19 / 81. RY*( 2) C 15 1.52 12.13 0.122 39. CR ( 1) C 19 / 82. RY*( 3) C 15 0.82 12.77 0.092 39. CR ( 1) C 19 / 93. RY*( 2) C 18 1.62 12.39 0.127 39. CR ( 1) C 19 / 94. RY*( 3) C 18 2.33 12.20 0.151 39. CR ( 1) C 19 /101. RY*( 1) H 21 1.78 11.91 0.130 39. CR ( 1) C 19 /128. BD*( 1) C 15 - O 22 0.70 11.88 0.082 39. CR ( 1) C 19 /134. BD*( 1) C 18 - C 19 1.47 11.86 0.118 39. CR ( 1) C 19 /135. BD*( 2) C 18 - C 19 1.23 11.17 0.116 39. CR ( 1) C 19 /136. BD*( 1) C 18 - H 20 0.68 11.79 0.080 40. CR ( 1) O 22 / 80. RY*( 1) C 15 12.21 21.13 0.456 40. CR ( 1) O 22 /105. RY*( 4) O 22 0.87 22.35 0.124 40. CR ( 1) O 22 /127. BD*( 1) C 15 - C 19 0.53 20.74 0.095 41. CR ( 1) O 23 / 88. RY*( 1) C 17 12.20 21.13 0.456 41. CR ( 1) O 23 /109. RY*( 4) O 23 0.87 22.34 0.124 41. CR ( 1) O 23 /131. BD*( 1) C 17 - C 18 0.53 20.74 0.095 42. LP ( 1) O 16 / 81. RY*( 2) C 15 5.69 1.89 0.093 42. LP ( 1) O 16 / 89. RY*( 2) C 17 5.70 1.88 0.093 42. LP ( 1) O 16 /127. BD*( 1) C 15 - C 19 4.01 1.43 0.068 42. LP ( 1) O 16 /128. BD*( 1) C 15 - O 22 2.37 1.63 0.056 42. LP ( 1) O 16 /131. BD*( 1) C 17 - C 18 4.02 1.43 0.068 42. LP ( 1) O 16 /132. BD*( 1) C 17 - O 23 2.38 1.63 0.056 43. LP ( 2) O 16 /129. BD*( 2) C 15 - O 22 51.71 0.65 0.164 43. LP ( 2) O 16 /133. BD*( 2) C 17 - O 23 51.76 0.65 0.164 44. LP ( 1) O 22 / 80. RY*( 1) C 15 30.73 1.97 0.219 44. LP ( 1) O 22 /126. BD*( 1) C 15 - O 16 1.00 1.44 0.035 44. LP ( 1) O 22 /127. BD*( 1) C 15 - C 19 2.82 1.58 0.060 45. LP ( 2) O 22 / 81. RY*( 2) C 15 0.78 1.53 0.032 45. LP ( 2) O 22 /126. BD*( 1) C 15 - O 16 61.52 0.93 0.216 45. LP ( 2) O 22 /127. BD*( 1) C 15 - C 19 25.61 1.07 0.151 46. LP ( 1) O 23 / 88. RY*( 1) C 17 30.68 1.97 0.219 46. LP ( 1) O 23 /130. BD*( 1) O 16 - C 17 1.00 1.44 0.035 46. LP ( 1) O 23 /131. BD*( 1) C 17 - C 18 2.81 1.58 0.060 47. LP ( 2) O 23 / 89. RY*( 2) C 17 0.78 1.53 0.032 47. LP ( 2) O 23 /130. BD*( 1) O 16 - C 17 61.51 0.93 0.216 47. LP ( 2) O 23 /131. BD*( 1) C 17 - C 18 25.59 1.07 0.151 126. BD*( 1) C 15 - O 16 / 81. RY*( 2) C 15 0.81 0.60 0.081 126. BD*( 1) C 15 - O 16 / 87. RY*( 4) O 16 0.51 1.88 0.120 126. BD*( 1) C 15 - O 16 /131. BD*( 1) C 17 - C 18 1.14 0.14 0.039 126. BD*( 1) C 15 - O 16 /132. BD*( 1) C 17 - O 23 0.54 0.35 0.050 126. BD*( 1) C 15 - O 16 /134. BD*( 1) C 18 - C 19 1.64 0.32 0.083 126. BD*( 1) C 15 - O 16 /137. BD*( 1) C 19 - H 21 1.21 0.26 0.064 129. BD*( 2) C 15 - O 22 /103. RY*( 2) O 22 0.80 1.83 0.117 130. BD*( 1) O 16 - C 17 / 87. RY*( 4) O 16 0.51 1.88 0.119 130. BD*( 1) O 16 - C 17 / 89. RY*( 2) C 17 0.81 0.60 0.081 130. BD*( 1) O 16 - C 17 /127. BD*( 1) C 15 - C 19 1.15 0.14 0.039 130. BD*( 1) O 16 - C 17 /128. BD*( 1) C 15 - O 22 0.54 0.35 0.050 130. BD*( 1) O 16 - C 17 /134. BD*( 1) C 18 - C 19 1.64 0.32 0.083 130. BD*( 1) O 16 - C 17 /136. BD*( 1) C 18 - H 20 1.21 0.26 0.064 133. BD*( 2) C 17 - O 23 /107. RY*( 2) O 23 0.77 1.86 0.115 135. BD*( 2) C 18 - C 19 / 93. RY*( 2) C 18 0.69 1.23 0.061 135. BD*( 2) C 18 - C 19 / 94. RY*( 3) C 18 0.89 1.03 0.064 135. BD*( 2) C 18 - C 19 / 97. RY*( 2) C 19 0.70 1.23 0.062 135. BD*( 2) C 18 - C 19 / 98. RY*( 3) C 19 0.88 1.03 0.063 135. BD*( 2) C 18 - C 19 /129. BD*( 2) C 15 - O 22 79.10 0.04 0.095 135. BD*( 2) C 18 - C 19 /133. BD*( 2) C 17 - O 23 78.81 0.04 0.095 135. BD*( 2) C 18 - C 19 /136. BD*( 1) C 18 - H 20 1.01 0.63 0.052 135. BD*( 2) C 18 - C 19 /137. BD*( 1) C 19 - H 21 0.96 0.63 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8) 1. BD ( 1) C 1 - C 2 1.98087 -0.97886 112(g),113(g),114(g),120(v) 60(v),115(g),74(v),61(v) 135(r),97(r),124(v),111(g) 98(r),99(r),83(r),101(r) 82(r) 2. BD ( 2) C 1 - C 2 1.67498 -0.34207 135(r),117(v),125(v),124(v) 62(v),97(r),98(r),137(r) 133(r),129(r) 3. BD ( 1) C 1 - C 4 1.97914 -0.93641 110(g),116(g),114(v),118(v) 52(v),56(v),113(g),120(g) 57(v),53(v),96(r),92(r) 97(r),93(r) 4. BD ( 1) C 1 - H 5 1.98091 -0.72892 115(v),116(v),110(g),112(g) 60(v),52(v),117(v),53(v) 5. BD ( 1) C 2 - H 8 1.98436 -0.74044 112(v),110(g),123(v),135(r) 48(v),111(g),98(r),134(r) 127(r),99(r) 6. BD ( 1) C 2 - C 12 1.98145 -0.84102 113(v),110(g),135(r),49(v) 48(v),70(v),125(g),124(g) 114(g),96(r),123(g),121(v) 122(v),97(r),82(r),129(r) 83(r) 7. BD ( 1) C 3 - C 4 1.98088 -0.97887 112(g),120(g),118(g),48(v) 113(v),119(g),68(v),49(v) 135(r),93(r),121(v),117(g) 94(r),95(r),91(r),100(r) 90(r) 8. BD ( 2) C 3 - C 4 1.67664 -0.34203 135(r),111(v),122(v),50(v) 121(v),93(r),94(r),136(r) 129(r),133(r) 9. BD ( 1) C 3 - H 7 1.98440 -0.74028 112(v),116(g),123(v),135(r) 60(v),117(g),94(r),134(r) 131(r),95(r) 10. BD ( 1) C 3 - C 9 1.98139 -0.84104 120(v),116(g),135(r),61(v) 60(v),76(v),122(g),121(g) 118(g),123(g),92(r),124(v) 125(v),93(r),90(r),133(r) 91(r) 11. BD ( 1) C 4 - H 6 1.98087 -0.72876 119(v),110(v),116(g),112(g) 48(v),56(v),111(v) 12. BD ( 1) C 9 - H 10 1.98608 -0.70798 116(v),133(r),115(v),74(v) 119(g),123(g),122(g),125(v) 90(r),130(r),132(r) 13. BD ( 1) C 9 - H 11 1.97289 -0.69348 117(v),115(v),124(v),119(g) 121(g),74(v),123(g),125(v) 133(r),90(r),92(r) 14. BD ( 1) C 9 - C 12 1.98469 -0.79087 118(v),114(v),124(g),122(g) 125(g),121(g),119(g),115(g) 90(r) 15. BD ( 1) C 12 - H 13 1.98604 -0.70821 110(v),129(r),119(v),68(v) 115(g),123(g),125(g),122(v) 82(r),126(r) 16. BD ( 1) C 12 - H 14 1.97277 -0.69362 111(v),119(v),121(v),115(g) 124(g),68(v),123(g),122(v) 129(r),82(r),96(r) 29. CR ( 1) C 1 1.99848 -11.01144 53(v),61(v),64(v),110(g) 54(v),62(v),97(r) 30. CR ( 1) C 2 1.99856 -11.05017 49(v),76(v),67(v),110(g) 48(v),111(g),51(v),135(r) 97(r),98(r) 31. CR ( 1) C 3 1.99856 -11.05000 61(v),70(v),66(v),116(g) 60(v),117(g),63(v),135(r) 93(r),94(r) 32. CR ( 1) C 4 1.99848 -11.01115 57(v),49(v),65(v),116(g) 58(v),50(v),93(r) 33. CR ( 1) C 9 1.99882 -11.02617 72(v),73(v),56(v),59(v) 75(v),76(v) 34. CR ( 1) C 12 1.99882 -11.02625 78(v),79(v),52(v),69(v) 55(v),70(v) 48. RY*( 1) C 1 0.00539 1.43292 49. RY*( 2) C 1 0.00300 1.02792 50. RY*( 3) C 1 0.00100 1.21651 51. RY*( 4) C 1 0.00022 1.70666 52. RY*( 1) C 2 0.00435 1.43492 53. RY*( 2) C 2 0.00282 1.09890 54. RY*( 3) C 2 0.00174 1.36886 55. RY*( 4) C 2 0.00049 1.91105 56. RY*( 1) C 3 0.00434 1.43598 57. RY*( 2) C 3 0.00284 1.09406 58. RY*( 3) C 3 0.00173 1.36694 59. RY*( 4) C 3 0.00049 1.91431 60. RY*( 1) C 4 0.00538 1.43354 61. RY*( 2) C 4 0.00300 1.02809 62. RY*( 3) C 4 0.00100 1.21406 63. RY*( 4) C 4 0.00023 1.70594 64. RY*( 1) H 5 0.00064 0.85931 65. RY*( 1) H 6 0.00064 0.85916 66. RY*( 1) H 7 0.00111 0.88623 67. RY*( 1) H 8 0.00115 0.88689 68. RY*( 1) C 9 0.00357 1.22381 69. RY*( 2) C 9 0.00217 1.19863 70. RY*( 3) C 9 0.00112 1.03634 71. RY*( 4) C 9 0.00029 2.23258 72. RY*( 1) H 10 0.00161 1.03785 73. RY*( 1) H 11 0.00139 0.96540 74. RY*( 1) C 12 0.00353 1.22115 75. RY*( 2) C 12 0.00223 1.19477 76. RY*( 3) C 12 0.00112 1.03770 77. RY*( 4) C 12 0.00029 2.23159 78. RY*( 1) H 13 0.00162 1.03799 79. RY*( 1) H 14 0.00139 0.96527 110. BD*( 1) C 1 - C 2 0.01660 0.83327 111. BD*( 2) C 1 - C 2 0.23025 0.15794 117(v),135(r),129(r),50(g) 125(v),115(g),54(g),127(r) 137(r) 112. BD*( 1) C 1 - C 4 0.01866 0.80921 113. BD*( 1) C 1 - H 5 0.01132 0.73451 114. BD*( 1) C 2 - H 8 0.00978 0.73431 115. BD*( 1) C 2 - C 12 0.01472 0.59538 116. BD*( 1) C 3 - C 4 0.01658 0.83374 117. BD*( 2) C 3 - C 4 0.23012 0.15812 111(v),135(r),133(r),62(g) 122(v),119(g),58(g),131(r) 136(r) 118. BD*( 1) C 3 - H 7 0.00975 0.73403 119. BD*( 1) C 3 - C 9 0.01468 0.59597 120. BD*( 1) C 4 - H 6 0.01133 0.73460 121. BD*( 1) C 9 - H 10 0.01095 0.71369 122. BD*( 1) C 9 - H 11 0.01043 0.69195 123. BD*( 1) C 9 - C 12 0.01367 0.55130 124. BD*( 1) C 12 - H 13 0.01093 0.71394 125. BD*( 1) C 12 - H 14 0.01033 0.69185 ------------------------------- Total Lewis 43.08009 ( 98.3967%) Valence non-Lewis 0.64010 ( 1.4620%) Rydberg non-Lewis 0.06187 ( 0.1413%) ------------------------------- Total unit 1 43.78206 (100.0000%) Charge unit 1 0.21794 Molecular unit 2 (C4H2O3) 17. BD ( 1) C 15 - O 16 1.98988 -1.17058 132(v),89(v),137(v),81(g) 18. BD ( 1) C 15 - C 19 1.98238 -0.93794 136(v),134(g),111(r),92(v) 128(g),102(v),126(g),137(g) 131(v),135(g),84(v),53(r) 75(r),54(r),50(r),55(r) 52(r),124(r),125(r) 19. BD ( 1) C 15 - O 22 1.99772 -1.51729 80(g),127(g),130(v) 20. BD ( 2) C 15 - O 22 1.98402 -0.54883 135(v),124(r),75(r),110(r) 111(r),125(r) 21. BD ( 1) O 16 - C 17 1.98987 -1.17028 128(v),81(v),136(v),89(g) 22. BD ( 1) C 17 - C 18 1.98256 -0.93762 137(v),134(g),117(r),96(v) 132(g),106(v),130(g),136(g) 127(v),135(g),84(v),57(r) 69(r),62(r),58(r),59(r) 56(r),121(r),122(r) 23. BD ( 1) C 17 - O 23 1.99771 -1.51716 88(g),131(g),126(v) 24. BD ( 2) C 17 - O 23 1.98380 -0.54861 135(v),121(r),69(r),116(r) 117(r),122(r) 25. BD ( 1) C 18 - C 19 1.98027 -1.00083 132(v),128(v),136(g),137(g) 81(v),89(v),127(g),131(g) 126(v),130(v),111(r),117(r) 52(r),56(r),62(r),50(r) 26. BD ( 2) C 18 - C 19 1.74111 -0.37242 133(v),129(v),117(r),111(r) 58(r),54(r),119(r),115(r) 125(r),122(r),53(r),57(r) 27. BD ( 1) C 18 - H 20 1.97803 -0.76400 134(g),130(v),117(r),127(v) 96(v),88(v),131(g),58(r) 62(r),69(r),68(r),59(r) 28. BD ( 1) C 19 - H 21 1.97836 -0.76427 134(g),126(v),131(v),111(r) 92(v),80(v),127(g),54(r) 50(r),75(r),74(r) 35. CR ( 1) C 15 1.99890 -11.22452 126(g),127(g),96(v),80(g) 130(v),78(r),75(r) 36. CR ( 1) O 16 1.99960 -20.23388 89(v),81(v),86(g),84(g) 37. CR ( 1) C 17 1.99890 -11.22446 130(g),131(g),92(v),88(g) 126(v),72(r),69(r) 38. CR ( 1) C 18 1.99837 -11.04807 98(v),100(v),97(v),89(v) 135(g),134(g),88(v),90(v) 132(v),137(v),117(r),58(r) 39. CR ( 1) C 19 1.99837 -11.04842 94(v),101(v),93(v),81(v) 135(g),134(g),80(v),82(v) 128(v),136(v),111(r),54(r) 40. CR ( 1) O 22 1.99956 -20.11597 80(v),105(g),127(v) 41. CR ( 1) O 23 1.99956 -20.11593 88(v),109(g),131(v) 42. LP ( 1) O 16 1.96697 -0.80044 89(v),81(v),131(v),127(v) 132(v),128(v) 43. LP ( 2) O 16 1.81425 -0.49337 133(v),129(v),111(r),117(r) 124(r),75(r),69(r),78(r) 72(r) 44. LP ( 1) O 22 1.97601 -0.94881 80(v),127(v),126(v) 45. LP ( 2) O 22 1.85794 -0.44289 126(v),127(v),81(v) 46. LP ( 1) O 23 1.97601 -0.94878 88(v),131(v),130(v) 47. LP ( 2) O 23 1.85804 -0.44287 130(v),131(v),89(v) 80. RY*( 1) C 15 0.02155 1.01643 81. RY*( 2) C 15 0.00996 1.08585 82. RY*( 3) C 15 0.00165 1.71804 83. RY*( 4) C 15 0.00103 1.09808 84. RY*( 1) O 16 0.00150 2.83802 85. RY*( 2) O 16 0.00054 2.07390 86. RY*( 3) O 16 0.00045 2.54209 87. RY*( 4) O 16 0.00018 2.36588 88. RY*( 1) C 17 0.02151 1.01776 89. RY*( 2) C 17 0.00996 1.08414 90. RY*( 3) C 17 0.00166 1.71539 91. RY*( 4) C 17 0.00102 1.09988 92. RY*( 1) C 18 0.00374 1.45579 93. RY*( 2) C 18 0.00247 1.34639 94. RY*( 3) C 18 0.00182 1.14966 95. RY*( 4) C 18 0.00047 1.84215 96. RY*( 1) C 19 0.00375 1.46331 97. RY*( 2) C 19 0.00247 1.34546 98. RY*( 3) C 19 0.00183 1.14665 99. RY*( 4) C 19 0.00047 1.84059 100. RY*( 1) H 20 0.00090 0.86231 101. RY*( 1) H 21 0.00090 0.86140 102. RY*( 1) O 22 0.00101 2.03035 103. RY*( 2) O 22 0.00035 1.98043 104. RY*( 3) O 22 0.00030 3.26622 105. RY*( 4) O 22 0.00013 2.22931 106. RY*( 1) O 23 0.00101 2.02999 107. RY*( 2) O 23 0.00036 2.01004 108. RY*( 3) O 23 0.00030 3.23757 109. RY*( 4) O 23 0.00013 2.22774 126. BD*( 1) C 15 - O 16 0.10722 0.48856 130(g),134(v),137(v),81(g) 131(v),87(g),124(r),125(r) 127. BD*( 1) C 15 - C 19 0.05711 0.62658 128. BD*( 1) C 15 - O 22 0.01349 0.83417 129. BD*( 2) C 15 - O 22 0.17087 0.15433 133(r),135(v),111(r),103(g) 125(r),78(r),124(r) 130. BD*( 1) O 16 - C 17 0.10723 0.48826 126(g),134(v),136(v),127(v) 89(g),87(g),121(r),122(r) 131. BD*( 1) C 17 - C 18 0.05697 0.62673 132. BD*( 1) C 17 - O 23 0.01350 0.83434 133. BD*( 2) C 17 - O 23 0.17088 0.15434 129(r),135(v),117(r),107(g) 122(r),72(r),121(r) 134. BD*( 1) C 18 - C 19 0.01515 0.80708 135. BD*( 2) C 18 - C 19 0.35768 0.11666 129(v),133(v),117(r),111(r) 136(g),137(g),94(g),98(g) 97(g),93(g),119(r),115(r) 114(r),58(r),54(r),118(r) 136. BD*( 1) C 18 - H 20 0.01314 0.74357 137. BD*( 1) C 19 - H 21 0.01309 0.74399 ------------------------------- Total Lewis 49.02818 ( 97.6308%) Valence non-Lewis 1.09632 ( 2.1831%) Rydberg non-Lewis 0.09344 ( 0.1861%) ------------------------------- Total unit 2 50.21794 (100.0000%) Charge unit 2 -0.21794 1|1|UNPC-CHWS-267|SP|RHF|3-21G|C10H10O3|AM5310|03-Dec-2012|0||# rhf/3- 21g pop=(nbo,full) geom=modredundant||Title Card Required||0,1|C,0,-2. 288111,-0.731138,-0.643777|C,0,-1.352431,-1.370935,0.126137|C,0,-1.392 097,1.353987,0.087666|C,0,-2.307075,0.665911,-0.665035|H,0,-2.837469,- 1.276482,-1.387049|H,0,-2.87,1.173211,-1.424899|H,0,-1.278389,2.414222 ,-0.041553|H,0,-1.209268,-2.430893,0.028698|C,0,-0.955801,0.796189,1.4 31275|H,0,-0.013376,1.217659,1.745444|H,0,-1.694208,1.135974,2.149769| C,0,-0.926782,-0.762044,1.451231|H,0,0.033229,-1.13848,1.768865|H,0,-1 .646578,-1.110571,2.184146|C,0,1.447558,-1.137254,-0.202522|O,0,1.9665 41,0.012864,0.393315|C,0,1.428069,1.151517,-0.20769|C,0,0.380816,0.683 102,-1.145015|C,0,0.390557,-0.690001,-1.139089|H,0,0.067932,1.311492,- 1.94368|H,0,0.081379,-1.329249,-1.930431|O,0,1.837365,-2.227893,0.0755 76|O,0,1.79841,2.249668,0.067559||Version=EM64W-G09RevC.01|State=1-A|H F=-605.6035863|RMSD=8.340e-009|Dipole=-2.1721992,-0.0185739,-0.8662508 |Quadrupole=-4.2734052,-3.2592611,7.5326663,0.0104217,-1.546338,0.0028 256|PG=C01 [X(C10H10O3)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 14:55:58 2012.