Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556433/Gau-938.inp" -scrdir="/scratch/webmo-13362/556433/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 943. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 27-Dec-2020 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------- C6H6O phenol Cs --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.39798 B2 1.39512 B3 1.39575 B4 1.39886 B5 1.39287 B6 1.08552 B7 1.36913 B8 0.96975 B9 1.08897 B10 1.08688 B11 1.08598 B12 1.08693 A1 119.28171 A2 120.52432 A3 119.7636 A4 120.77348 A5 121.53412 A6 117.33648 A7 108.8423 A8 119.91827 A9 119.29417 A10 120.38513 A11 119.974 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.397975 3 6 0 1.216863 0.000000 2.080336 4 6 0 2.423251 0.000000 1.378372 5 6 0 2.412743 0.000000 -0.020445 6 6 0 1.196747 0.000000 -0.712654 7 1 0 1.211158 0.000000 -1.798076 8 8 0 3.560829 0.000000 -0.766383 9 1 0 4.323493 0.000000 -0.167411 10 1 0 3.371156 0.000000 1.914407 11 1 0 1.233931 0.000000 3.167079 12 1 0 -0.936818 0.000000 1.947276 13 1 0 -0.941552 0.000000 -0.543036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397975 0.000000 3 C 2.410094 1.395124 0.000000 4 C 2.787840 2.423330 1.395753 0.000000 5 C 2.412830 2.798794 2.417315 1.398857 0.000000 6 C 1.392867 2.426306 2.793063 2.424191 1.399214 7 H 2.167944 3.417842 3.878416 3.399851 2.145642 8 O 3.642369 4.167008 3.687545 2.427769 1.369133 9 H 4.326733 4.598155 3.834517 2.449565 1.916393 10 H 3.876809 3.410483 2.160674 1.088971 2.159214 11 H 3.398967 2.156922 1.086877 2.148012 3.398516 12 H 2.160906 1.085983 2.157787 3.407890 3.884777 13 H 1.086926 2.157323 3.397181 3.874752 3.394760 6 7 8 9 10 6 C 0.000000 7 H 1.085517 0.000000 8 O 2.364693 2.566193 0.000000 9 H 3.173930 3.513645 0.969754 0.000000 10 H 3.410205 4.295127 2.687492 2.289304 0.000000 11 H 3.879911 4.965207 4.570184 4.545791 2.477280 12 H 3.409887 4.317576 5.252883 5.669460 4.308099 13 H 2.145016 2.491843 4.507917 5.278427 4.963715 11 12 13 11 H 0.000000 12 H 2.489994 0.000000 13 H 4.300893 2.490317 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220707 -1.140013 0.000000 2 6 0 0.020880 -1.857474 0.000000 3 6 0 -1.189275 -1.163286 0.000000 4 6 0 -1.205942 0.232367 -0.000000 5 6 0 0.000000 0.941242 -0.000000 6 6 0 1.218162 0.252852 -0.000000 7 1 0 2.142341 0.822274 -0.000000 8 8 0 0.050995 2.309425 -0.000000 9 1 0 -0.854489 2.656588 -0.000000 10 1 0 -2.152478 0.770816 -0.000000 11 1 0 -2.130743 -1.706369 0.000000 12 1 0 0.030225 -2.943417 0.000000 13 1 0 2.169991 -1.669416 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6465610 2.6128808 1.7862939 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7354197295 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 4.87D-04 NBF= 89 28 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=36682958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.464860316 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17734 -10.24764 -10.19086 -10.18887 -10.18833 Alpha occ. eigenvalues -- -10.18223 -10.18107 -1.05714 -0.84470 -0.74477 Alpha occ. eigenvalues -- -0.73339 -0.62071 -0.59819 -0.54050 -0.49535 Alpha occ. eigenvalues -- -0.46147 -0.43480 -0.42056 -0.40284 -0.38571 Alpha occ. eigenvalues -- -0.35818 -0.33706 -0.33065 -0.24894 -0.21895 Alpha virt. eigenvalues -- 0.00130 0.01705 0.06862 0.09363 0.14477 Alpha virt. eigenvalues -- 0.15673 0.16993 0.18891 0.18957 0.24372 Alpha virt. eigenvalues -- 0.30005 0.30562 0.34332 0.35415 0.48313 Alpha virt. eigenvalues -- 0.51554 0.52450 0.54908 0.56940 0.59606 Alpha virt. eigenvalues -- 0.59955 0.60483 0.61415 0.61831 0.62083 Alpha virt. eigenvalues -- 0.64312 0.66471 0.67534 0.75439 0.75797 Alpha virt. eigenvalues -- 0.83697 0.83762 0.85256 0.86638 0.89524 Alpha virt. eigenvalues -- 0.92811 0.93481 0.95623 0.95752 0.99000 Alpha virt. eigenvalues -- 1.04040 1.10019 1.11562 1.17388 1.20394 Alpha virt. eigenvalues -- 1.25047 1.27005 1.35932 1.37564 1.44519 Alpha virt. eigenvalues -- 1.44599 1.46903 1.49381 1.51437 1.67765 Alpha virt. eigenvalues -- 1.73429 1.77077 1.79198 1.85133 1.89863 Alpha virt. eigenvalues -- 1.92916 1.96843 1.97288 1.97839 2.07161 Alpha virt. eigenvalues -- 2.11743 2.13505 2.14917 2.24808 2.25443 Alpha virt. eigenvalues -- 2.31030 2.31229 2.40038 2.49570 2.53528 Alpha virt. eigenvalues -- 2.57022 2.64767 2.65911 2.71987 2.72502 Alpha virt. eigenvalues -- 2.74509 2.83399 2.94986 3.09955 3.41638 Alpha virt. eigenvalues -- 3.93455 4.08839 4.11686 4.17796 4.32961 Alpha virt. eigenvalues -- 4.40687 4.72662 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17734 -10.24764 -10.19086 -10.18887 -10.18833 1 1 C 1S 0.00001 0.00006 0.00344 0.99130 0.00822 2 2S 0.00004 0.00016 0.00024 0.04961 0.00017 3 2PX -0.00003 0.00004 0.00005 -0.00017 0.00001 4 2PY 0.00005 -0.00012 0.00002 0.00014 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00084 -0.00693 -0.00375 -0.01876 0.00419 7 3PX -0.00032 0.00293 0.00172 0.00407 -0.00199 8 3PY -0.00003 -0.00199 -0.00115 -0.00226 0.00134 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 0.00002 0.00005 -0.00924 -0.00010 11 4YY 0.00002 0.00006 -0.00002 -0.00916 -0.00008 12 4ZZ 0.00004 0.00002 -0.00001 -0.00950 -0.00017 13 4XY 0.00002 -0.00003 0.00001 0.00007 0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 -0.00014 0.02763 0.03393 -0.00378 17 2S 0.00008 -0.00039 0.00074 0.00105 0.00000 18 2PX 0.00002 -0.00000 0.00026 -0.00025 0.00001 19 2PY 0.00003 -0.00007 -0.00022 -0.00022 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00084 0.00564 0.00783 0.00799 -0.00507 22 3PX -0.00015 -0.00010 -0.00156 0.00151 0.00031 23 3PY -0.00061 0.00355 0.00382 0.00399 -0.00291 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 0.00003 -0.00067 -0.00074 0.00013 26 4YY 0.00001 -0.00003 -0.00048 -0.00055 0.00012 27 4ZZ 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-0.00000 0.06008 0.05693 110 10 H 1S -0.00000 0.00000 0.00000 0.00102 0.21736 111 2S -0.00000 -0.00000 0.00067 0.00575 0.11637 112 11 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00001 113 2S -0.00000 0.00000 -0.00000 -0.00002 -0.00088 114 12 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 115 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00001 0.00000 111 112 113 114 115 111 2S 0.16639 112 11 H 1S -0.00090 0.21753 113 2S -0.00443 0.11281 0.15460 114 12 H 1S -0.00000 -0.00001 -0.00083 0.21707 115 2S -0.00017 -0.00080 -0.00386 0.11362 0.15683 116 13 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00082 117 2S 0.00001 -0.00000 -0.00019 -0.00081 -0.00392 116 117 116 13 H 1S 0.21760 117 2S 0.11279 0.15471 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71181 3 2PX 0.75593 4 2PY 0.75793 5 2PZ 0.55725 6 3S 0.52179 7 3PX 0.21487 8 3PY 0.19043 9 3PZ 0.42235 10 4XX 0.00984 11 4YY 0.00246 12 4ZZ -0.02468 13 4XY 0.01331 14 4XZ 0.00308 15 4YZ 0.00597 16 2 C 1S 1.99185 17 2S 0.70656 18 2PX 0.75406 19 2PY 0.74658 20 2PZ 0.58484 21 3S 0.50754 22 3PX 0.17257 23 3PY 0.21759 24 3PZ 0.44437 25 4XX 0.00017 26 4YY 0.01490 27 4ZZ -0.02433 28 4XY 0.01073 29 4XZ 0.00581 30 4YZ 0.00200 31 3 C 1S 1.99189 32 2S 0.71182 33 2PX 0.75732 34 2PY 0.75437 35 2PZ 0.55988 36 3S 0.51915 37 3PX 0.21556 38 3PY 0.19178 39 3PZ 0.42150 40 4XX 0.00983 41 4YY 0.00252 42 4ZZ -0.02468 43 4XY 0.01317 44 4XZ 0.00318 45 4YZ 0.00598 46 4 C 1S 1.99183 47 2S 0.70335 48 2PX 0.73198 49 2PY 0.75610 50 2PZ 0.60956 51 3S 0.49657 52 3PX 0.18886 53 3PY 0.23369 54 3PZ 0.47346 55 4XX 0.00867 56 4YY 0.00314 57 4ZZ -0.02462 58 4XY 0.01413 59 4XZ 0.00290 60 4YZ 0.00495 61 5 C 1S 1.99202 62 2S 0.71956 63 2PX 0.80393 64 2PY 0.63230 65 2PZ 0.58383 66 3S 0.38785 67 3PX 0.09225 68 3PY 0.04198 69 3PZ 0.36676 70 4XX 0.00238 71 4YY 0.01079 72 4ZZ -0.02621 73 4XY 0.01987 74 4XZ 0.00684 75 4YZ 0.01575 76 6 C 1S 1.99184 77 2S 0.70635 78 2PX 0.74162 79 2PY 0.76039 80 2PZ 0.59513 81 3S 0.51134 82 3PX 0.20172 83 3PY 0.19107 84 3PZ 0.45020 85 4XX 0.00768 86 4YY 0.00343 87 4ZZ -0.02430 88 4XY 0.01412 89 4XZ 0.00299 90 4YZ 0.00480 91 7 H 1S 0.52986 92 2S 0.33136 93 8 O 1S 1.99227 94 2S 0.89909 95 2PX 0.94304 96 2PY 0.86695 97 2PZ 1.12069 98 3S 1.00504 99 3PX 0.55571 100 3PY 0.49444 101 3PZ 0.74008 102 4XX 0.01684 103 4YY 0.00958 104 4ZZ -0.01382 105 4XY 0.00686 106 4XZ 0.00156 107 4YZ 0.00429 108 9 H 1S 0.47572 109 2S 0.11793 110 10 H 1S 0.53273 111 2S 0.35072 112 11 H 1S 0.53363 113 2S 0.33632 114 12 H 1S 0.53324 115 2S 0.34097 116 13 H 1S 0.53367 117 2S 0.33559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844246 0.544733 -0.026507 -0.038788 -0.013181 0.543094 2 C 0.544733 4.868925 0.556055 -0.041726 -0.040071 -0.037712 3 C -0.026507 0.556055 4.853683 0.504042 -0.003042 -0.036628 4 C -0.038788 -0.041726 0.504042 5.083028 0.505721 -0.073357 5 C -0.013181 -0.040071 -0.003042 0.505721 4.480393 0.544790 6 C 0.543094 -0.037712 -0.036628 -0.073357 0.544790 4.946783 7 H -0.042964 0.004891 0.000064 0.006874 -0.037416 0.347686 8 O 0.002821 0.000268 0.004341 -0.059407 0.283209 -0.051283 9 H -0.000194 -0.000015 0.000523 -0.004344 -0.031619 0.006333 10 H 0.000433 0.004707 -0.036384 0.345203 -0.047412 0.005257 11 H 0.004730 -0.041505 0.355246 -0.038300 0.003308 0.000707 12 H -0.042905 0.360179 -0.043031 0.004990 0.000708 0.004529 13 H 0.358725 -0.043484 0.004923 0.000640 0.004501 -0.041800 7 8 9 10 11 12 1 C -0.042964 0.002821 -0.000194 0.000433 0.004730 -0.042905 2 C 0.004891 0.000268 -0.000015 0.004707 -0.041505 0.360179 3 C 0.000064 0.004341 0.000523 -0.036384 0.355246 -0.043031 4 C 0.006874 -0.059407 -0.004344 0.345203 -0.038300 0.004990 5 C -0.037416 0.283209 -0.031619 -0.047412 0.003308 0.000708 6 C 0.347686 -0.051283 0.006333 0.005257 0.000707 0.004529 7 H 0.590437 -0.001378 -0.000321 -0.000177 0.000015 -0.000155 8 O -0.001378 8.227958 0.241921 -0.005715 -0.000056 0.000002 9 H -0.000321 0.241921 0.373932 0.007443 -0.000016 -0.000001 10 H -0.000177 -0.005715 0.007443 0.616484 -0.006222 -0.000175 11 H 0.000015 -0.000056 -0.000016 -0.006222 0.597742 -0.005504 12 H -0.000155 0.000002 -0.000001 -0.000175 -0.005504 0.601138 13 H -0.006336 -0.000060 0.000006 0.000014 -0.000198 -0.005560 13 1 C 0.358725 2 C -0.043484 3 C 0.004923 4 C 0.000640 5 C 0.004501 6 C -0.041800 7 H -0.006336 8 O -0.000060 9 H 0.000006 10 H 0.000014 11 H -0.000198 12 H -0.005560 13 H 0.597886 Mulliken charges: 1 1 C -0.134241 2 C -0.135245 3 C -0.133286 4 C -0.194575 5 C 0.350110 6 C -0.158398 7 H 0.138780 8 O -0.642622 9 H 0.406350 10 H 0.116544 11 H 0.130052 12 H 0.125787 13 H 0.130744 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003497 2 C -0.009458 3 C -0.003233 4 C -0.078031 5 C 0.350110 6 C -0.019618 8 O -0.236272 Electronic spatial extent (au): = 665.5373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3544 Y= 0.0298 Z= -0.0000 Tot= 1.3547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0758 YY= -36.8761 ZZ= -43.7460 XY= -4.3716 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4901 YY= 1.6899 ZZ= -5.1800 XY= -4.3716 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5979 YYY= 8.7489 ZZZ= -0.0000 XYY= -12.5586 XXY= 5.7929 XXZ= -0.0000 XZZ= -0.1236 YZZ= 5.5052 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.6146 YYYY= -475.1975 ZZZZ= -43.3594 XXXY= -0.6783 XXXZ= -0.0000 YYYX= -33.2036 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -116.4045 XXZZ= -62.1824 YYZZ= -99.5747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4438 N-N= 2.707354197295D+02 E-N=-1.256555521074D+03 KE= 3.045608178438D+02 Symmetry A' KE= 2.935645020888D+02 Symmetry A" KE= 1.099631575503D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177340 29.025993 2 O -10.247639 15.884853 3 O -10.190862 15.879267 4 O -10.188874 15.879932 5 O -10.188328 15.880883 6 O -10.182226 15.880066 7 O -10.181066 15.881039 8 O -1.057140 2.543064 9 O -0.844705 1.540098 10 O -0.744775 1.596708 11 O -0.733387 1.737158 12 O -0.620714 1.543286 13 O -0.598189 1.604382 14 O -0.540503 1.438466 15 O -0.495349 1.304591 16 O -0.461466 1.540077 17 O -0.434799 1.371331 18 O -0.420556 1.221234 19 O -0.402843 1.457724 20 O -0.385711 1.923034 21 O -0.358176 1.515635 22 O -0.337059 1.591153 23 O -0.330650 1.407891 24 O -0.248941 1.119832 25 O -0.218947 1.512711 26 V 0.001301 1.352348 27 V 0.017052 1.548200 28 V 0.068621 1.249985 29 V 0.093627 1.046771 30 V 0.144768 1.009322 31 V 0.156730 1.076485 32 V 0.169930 1.755441 33 V 0.188907 1.164847 34 V 0.189565 1.206966 35 V 0.243723 2.364380 36 V 0.300046 1.570472 37 V 0.305619 1.523133 38 V 0.343323 1.729167 39 V 0.354154 1.908479 40 V 0.483132 1.648666 41 V 0.515538 2.357454 42 V 0.524499 1.997616 43 V 0.549077 1.727431 44 V 0.569397 2.192294 45 V 0.596058 2.225767 46 V 0.599547 2.043659 47 V 0.604831 2.081829 48 V 0.614151 2.364390 49 V 0.618305 2.301579 50 V 0.620833 2.144929 51 V 0.643117 2.197688 52 V 0.664714 2.200677 53 V 0.675340 2.215415 54 V 0.754390 2.672504 55 V 0.757972 2.228081 56 V 0.836967 2.782584 57 V 0.837624 2.908399 58 V 0.852561 2.594497 59 V 0.866379 2.634265 60 V 0.895240 2.929234 61 V 0.928106 2.619968 62 V 0.934805 2.607056 63 V 0.956233 3.422473 64 V 0.957522 2.496980 65 V 0.990000 2.537112 66 V 1.040399 2.510477 67 V 1.100185 2.345130 68 V 1.115625 2.288834 69 V 1.173885 2.382054 70 V 1.203939 2.413425 71 V 1.250474 2.391102 72 V 1.270054 2.911187 73 V 1.359322 2.486355 74 V 1.375640 2.523711 75 V 1.445195 2.550264 76 V 1.445985 2.605520 77 V 1.469030 2.643026 78 V 1.493812 2.669928 79 V 1.514365 2.690382 80 V 1.677649 2.884085 81 V 1.734286 2.820468 82 V 1.770773 3.097462 83 V 1.791984 3.114048 84 V 1.851333 3.173965 85 V 1.898634 3.127003 86 V 1.929163 3.317166 87 V 1.968426 3.520320 88 V 1.972875 3.497010 89 V 1.978394 3.165677 90 V 2.071608 3.706365 91 V 2.117429 3.578614 92 V 2.135051 3.531327 93 V 2.149175 3.338657 94 V 2.248080 3.443786 95 V 2.254435 3.755418 96 V 2.310299 3.559656 97 V 2.312286 3.572383 98 V 2.400377 3.847192 99 V 2.495705 3.737139 100 V 2.535282 4.104480 101 V 2.570219 4.022459 102 V 2.647666 4.521619 103 V 2.659107 3.936147 104 V 2.719867 4.511472 105 V 2.725016 4.501331 106 V 2.745087 4.361280 107 V 2.833986 4.597880 108 V 2.949861 4.730704 109 V 3.099549 4.977636 110 V 3.416376 5.240202 111 V 3.934554 10.674754 112 V 4.088387 10.184194 113 V 4.116856 10.198060 114 V 4.177961 10.387638 115 V 4.329606 10.147267 116 V 4.406872 10.265765 117 V 4.726621 10.508423 Total kinetic energy from orbitals= 3.045608178438D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556433/Gau-943.EIn" output file "/scratch/webmo-13362/556433/Gau-943.EOu" message file "/scratch/webmo-13362/556433/Gau-943.EMs" fchk file "/scratch/webmo-13362/556433/Gau-943.EFC" mat. el file "/scratch/webmo-13362/556433/Gau-943.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556433/Gau-943.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 40 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 40 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 40 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 101 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 101 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 101 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 120 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 13 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 26 to matrix element file. Write BOND TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 52 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 13 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 13 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 13 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 13 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 13 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 13 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 13 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 39 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 39 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 6903 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 6903 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 6903 length 6903 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 6903 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 13689 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 20709 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 117 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 13689 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 6903 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 6903 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 6903 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 6903 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H6O phenol Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18882 2 C 1 s Val( 2s) 0.96717 -0.08701 3 C 1 s Ryd( 3s) 0.00045 1.31881 4 C 1 s Ryd( 4s) 0.00005 3.95482 5 C 1 px Val( 2p) 1.16529 -0.02485 6 C 1 px Ryd( 3p) 0.00486 1.04074 7 C 1 py Val( 2p) 1.08807 0.00146 8 C 1 py Ryd( 3p) 0.00419 0.80139 9 C 1 pz Val( 2p) 0.98535 -0.09561 10 C 1 pz Ryd( 3p) 0.00050 0.62761 11 C 1 dxy Ryd( 3d) 0.00097 2.37008 12 C 1 dxz Ryd( 3d) 0.00039 1.83626 13 C 1 dyz Ryd( 3d) 0.00059 1.92028 14 C 1 dx2y2 Ryd( 3d) 0.00086 2.38555 15 C 1 dz2 Ryd( 3d) 0.00074 2.24873 16 C 2 s Cor( 1s) 2.00000 -10.18105 17 C 2 s Val( 2s) 0.96490 -0.08398 18 C 2 s Ryd( 3s) 0.00043 1.33951 19 C 2 s Ryd( 4s) 0.00004 3.94238 20 C 2 px Val( 2p) 1.05556 0.01241 21 C 2 px Ryd( 3p) 0.00407 0.69847 22 C 2 py Val( 2p) 1.19557 -0.03297 23 C 2 py Ryd( 3p) 0.00481 1.13066 24 C 2 pz Val( 2p) 1.03864 -0.09476 25 C 2 pz Ryd( 3p) 0.00094 0.63040 26 C 2 dxy Ryd( 3d) 0.00079 2.39429 27 C 2 dxz Ryd( 3d) 0.00049 1.95298 28 C 2 dyz Ryd( 3d) 0.00034 1.80819 29 C 2 dx2y2 Ryd( 3d) 0.00102 2.35742 30 C 2 dz2 Ryd( 3d) 0.00074 2.24921 31 C 3 s Cor( 1s) 2.00000 -10.19080 32 C 3 s Val( 2s) 0.96538 -0.08835 33 C 3 s Ryd( 3s) 0.00050 1.28688 34 C 3 s Ryd( 4s) 0.00005 3.97849 35 C 3 px Val( 2p) 1.16561 -0.02635 36 C 3 px Ryd( 3p) 0.00502 1.02986 37 C 3 py Val( 2p) 1.08574 -0.00160 38 C 3 py Ryd( 3p) 0.00427 0.80399 39 C 3 pz Val( 2p) 0.98813 -0.09746 40 C 3 pz Ryd( 3p) 0.00055 0.62471 41 C 3 dxy Ryd( 3d) 0.00096 2.36602 42 C 3 dxz Ryd( 3d) 0.00040 1.83799 43 C 3 dyz Ryd( 3d) 0.00058 1.91484 44 C 3 dx2y2 Ryd( 3d) 0.00086 2.38332 45 C 3 dz2 Ryd( 3d) 0.00074 2.24597 46 C 4 s Cor( 1s) 2.00000 -10.18833 47 C 4 s Val( 2s) 0.96810 -0.09557 48 C 4 s Ryd( 3s) 0.00051 1.20807 49 C 4 s Ryd( 4s) 0.00008 4.08172 50 C 4 px Val( 2p) 1.15093 -0.03563 51 C 4 px Ryd( 3p) 0.00379 1.04088 52 C 4 py Val( 2p) 1.10740 -0.01605 53 C 4 py Ryd( 3p) 0.00449 0.81908 54 C 4 pz Val( 2p) 1.07987 -0.10730 55 C 4 pz Ryd( 3p) 0.00070 0.62598 56 C 4 dxy Ryd( 3d) 0.00106 2.36514 57 C 4 dxz Ryd( 3d) 0.00042 1.83886 58 C 4 dyz Ryd( 3d) 0.00045 1.90484 59 C 4 dx2y2 Ryd( 3d) 0.00072 2.38001 60 C 4 dz2 Ryd( 3d) 0.00080 2.25796 61 C 5 s Cor( 1s) 2.00000 -10.24760 62 C 5 s Val( 2s) 0.84249 -0.07324 63 C 5 s Ryd( 3s) 0.00127 1.19216 64 C 5 s Ryd( 4s) 0.00012 3.97692 65 C 5 px Val( 2p) 1.08318 -0.00369 66 C 5 px Ryd( 3p) 0.00435 0.90810 67 C 5 py Val( 2p) 0.75430 0.01016 68 C 5 py Ryd( 3p) 0.00709 0.92441 69 C 5 pz Val( 2p) 0.97366 -0.10601 70 C 5 pz Ryd( 3p) 0.00053 0.64956 71 C 5 dxy Ryd( 3d) 0.00137 2.48674 72 C 5 dxz Ryd( 3d) 0.00067 1.93371 73 C 5 dyz Ryd( 3d) 0.00194 1.97160 74 C 5 dx2y2 Ryd( 3d) 0.00164 2.43898 75 C 5 dz2 Ryd( 3d) 0.00054 2.32653 76 C 6 s Cor( 1s) 2.00000 -10.18221 77 C 6 s Val( 2s) 0.96979 -0.08811 78 C 6 s Ryd( 3s) 0.00059 1.22678 79 C 6 s Ryd( 4s) 0.00006 4.06758 80 C 6 px Val( 2p) 1.15550 -0.02902 81 C 6 px Ryd( 3p) 0.00429 1.01830 82 C 6 py Val( 2p) 1.10234 -0.00387 83 C 6 py Ryd( 3p) 0.00463 0.85330 84 C 6 pz Val( 2p) 1.04650 -0.09813 85 C 6 pz Ryd( 3p) 0.00082 0.63192 86 C 6 dxy Ryd( 3d) 0.00106 2.37391 87 C 6 dxz Ryd( 3d) 0.00043 1.84651 88 C 6 dyz Ryd( 3d) 0.00045 1.91046 89 C 6 dx2y2 Ryd( 3d) 0.00071 2.38537 90 C 6 dz2 Ryd( 3d) 0.00077 2.26122 91 H 7 s Val( 1s) 0.75116 0.11621 92 H 7 s Ryd( 2s) 0.00113 0.59328 93 O 8 s Cor( 1s) 2.00000 -19.17729 94 O 8 s Val( 2s) 1.66397 -0.73233 95 O 8 s Ryd( 3s) 0.00037 2.17020 96 O 8 s Ryd( 4s) 0.00003 3.47992 97 O 8 px Val( 2p) 1.64757 -0.30902 98 O 8 px Ryd( 3p) 0.00117 1.29390 99 O 8 py Val( 2p) 1.49154 -0.29469 100 O 8 py Ryd( 3p) 0.00176 1.10948 101 O 8 pz Val( 2p) 1.87286 -0.30961 102 O 8 pz Ryd( 3p) 0.00122 0.95929 103 O 8 dxy Ryd( 3d) 0.00179 2.13435 104 O 8 dxz Ryd( 3d) 0.00147 1.73587 105 O 8 dyz Ryd( 3d) 0.00111 1.93738 106 O 8 dx2y2 Ryd( 3d) 0.00305 2.49185 107 O 8 dz2 Ryd( 3d) 0.00179 2.16216 108 H 9 s Val( 1s) 0.51321 0.13145 109 H 9 s Ryd( 2s) 0.00152 0.64647 110 H 10 s Val( 1s) 0.76991 0.08795 111 H 10 s Ryd( 2s) 0.00108 0.59348 112 H 11 s Val( 1s) 0.76092 0.10940 113 H 11 s Ryd( 2s) 0.00083 0.57928 114 H 12 s Val( 1s) 0.76151 0.11428 115 H 12 s Ryd( 2s) 0.00077 0.58195 116 H 13 s Val( 1s) 0.76044 0.11249 117 H 13 s Ryd( 2s) 0.00081 0.58244 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.21948 2.00000 4.20588 0.01361 6.21948 C 2 -0.26834 2.00000 4.25466 0.01368 6.26834 C 3 -0.21880 2.00000 4.20487 0.01394 6.21880 C 4 -0.31932 2.00000 4.30629 0.01303 6.31932 C 5 0.32685 2.00000 3.65364 0.01952 5.67315 C 6 -0.28794 2.00000 4.27413 0.01381 6.28794 H 7 0.24771 0.00000 0.75116 0.00113 0.75229 O 8 -0.68968 2.00000 6.67593 0.01375 8.68968 H 9 0.48528 0.00000 0.51321 0.00152 0.51472 H 10 0.22901 0.00000 0.76991 0.00108 0.77099 H 11 0.23825 0.00000 0.76092 0.00083 0.76175 H 12 0.23772 0.00000 0.76151 0.00077 0.76228 H 13 0.23875 0.00000 0.76044 0.00081 0.76125 ==================================================================== * Total * 0.00000 13.99998 35.89256 0.10747 50.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9998% of 14) Valence 35.89256 ( 99.7015% of 36) Natural Minimal Basis 49.89253 ( 99.7851% of 50) Natural Rydberg Basis 0.10747 ( 0.2149% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 2 [core]2s( 0.96)2p( 3.29)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.34)3p( 0.01) C 5 [core]2s( 0.84)2p( 2.81)3p( 0.01)3d( 0.01) C 6 [core]2s( 0.97)2p( 3.30)3p( 0.01) H 7 1s( 0.75) O 8 [core]2s( 1.66)2p( 5.01)3d( 0.01) H 9 1s( 0.51) H 10 1s( 0.77) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 46.91254 3.08746 7 14 0 4 3 3 2 2 1.87 46.79114 3.20886 7 13 0 5 3 3 3 2 1.70 47.41343 2.58657 7 14 0 4 2 3 4 2 1.69 48.06463 1.93537 7 15 0 3 1 3 5 2 1.68 48.06463 1.93537 7 15 0 3 1 3 6 2 1.66 48.06463 1.93537 7 15 0 3 1 3 7 2 1.65 48.66422 1.33578 7 16 0 2 0 3 8 2 1.63 48.66422 1.33578 7 16 0 2 0 3 9 2 1.51 48.66422 1.33578 7 16 0 2 0 3 10 2 1.65 48.66422 1.33578 7 16 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 34.66425 ( 96.290% of 36) ================== ============================= Total Lewis 48.66422 ( 97.328% of 50) ----------------------------------------------------- Valence non-Lewis 1.27052 ( 2.541% of 50) Rydberg non-Lewis 0.06525 ( 0.131% of 50) ================== ============================= Total non-Lewis 1.33578 ( 2.672% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) O 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98034) LP ( 1) O 8 s( 45.28%)p 1.21( 54.64%)d 0.00( 0.08%) 0.0000 0.6729 0.0050 0.0000 0.5815 -0.0061 0.4563 -0.0032 0.0000 0.0000 -0.0257 0.0000 0.0000 -0.0065 0.0089 9. (1.87543) LP ( 2) O 8 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0094 0.0000 -0.0278 -0.0225 0.0000 0.0000 10. (1.98132) BD ( 1) C 1- C 2 ( 50.15%) 0.7082* C 1 s( 35.65%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 0.5970 -0.0076 -0.0008 -0.6761 0.0026 -0.4295 -0.0356 0.0000 0.0000 0.0163 0.0000 0.0000 0.0106 -0.0158 ( 49.85%) 0.7061* C 2 s( 35.21%)p 1.84( 64.72%)d 0.00( 0.06%) 0.0000 0.5933 -0.0080 -0.0003 0.7029 0.0316 0.3897 -0.0187 0.0000 0.0000 0.0183 0.0000 0.0000 0.0076 -0.0160 11. (1.97779) BD ( 1) C 1- C 6 ( 49.76%) 0.7054* C 1 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5950 -0.0079 -0.0008 0.0151 0.0318 0.8023 0.0164 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0196 -0.0161 ( 50.24%) 0.7088* C 6 s( 36.15%)p 1.76( 63.79%)d 0.00( 0.06%) 0.0000 0.6011 -0.0115 -0.0001 0.0243 0.0320 -0.7975 -0.0162 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0187 -0.0159 12. (1.69833) BD ( 2) C 1- C 6 ( 47.75%) 0.6910* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0136 0.0000 -0.0096 0.0194 0.0000 0.0000 ( 52.25%) 0.7228* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 -0.0129 -0.0169 0.0000 0.0000 13. (1.98282) BD ( 1) C 1- H 13 ( 62.02%) 0.7875* C 1 s( 28.87%)p 2.46( 71.05%)d 0.00( 0.08%) 0.0000 0.5371 0.0129 0.0012 0.7354 -0.0136 -0.4118 0.0072 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0121 -0.0157 ( 37.98%) 0.6163* H 13 s(100.00%) 1.0000 0.0014 14. (1.98101) BD ( 1) C 2- C 3 ( 49.74%) 0.7053* C 2 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 0.5937 -0.0085 -0.0003 -0.7094 -0.0315 0.3771 -0.0188 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0083 -0.0160 ( 50.26%) 0.7090* C 3 s( 35.83%)p 1.79( 64.11%)d 0.00( 0.06%) 0.0000 0.5985 -0.0070 -0.0011 0.6823 -0.0023 -0.4175 -0.0356 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0112 -0.0158 15. (1.68179) BD ( 2) C 2- C 3 ( 51.90%) 0.7204* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0152 0.0000 -0.0093 0.0177 0.0000 0.0000 ( 48.10%) 0.6936* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0209 -0.0010 0.0000 0.0000 16. (1.98324) BD ( 1) C 2- H 12 ( 61.98%) 0.7872* C 2 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 0.5427 0.0134 0.0005 0.0076 0.0001 -0.8392 0.0138 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0222 -0.0156 ( 38.02%) 0.6166* H 12 s(100.00%) 1.0000 0.0013 17. (1.97725) BD ( 1) C 3- C 4 ( 49.46%) 0.7033* C 3 s( 35.19%)p 1.84( 64.75%)d 0.00( 0.06%) 0.0000 0.5931 -0.0095 -0.0003 -0.0281 -0.0322 0.8033 0.0171 0.0000 0.0000 0.0013 0.0000 0.0000 -0.0196 -0.0162 ( 50.54%) 0.7109* C 4 s( 36.45%)p 1.74( 63.49%)d 0.00( 0.06%) 0.0000 0.6037 -0.0116 -0.0002 -0.0121 -0.0290 -0.7960 -0.0162 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0182 -0.0160 18. (1.98287) BD ( 1) C 3- H 11 ( 62.00%) 0.7874* C 3 s( 28.92%)p 2.46( 71.01%)d 0.00( 0.08%) 0.0000 0.5376 0.0134 0.0013 -0.7293 0.0144 -0.4218 0.0067 0.0000 0.0000 0.0194 0.0000 0.0000 0.0117 -0.0157 ( 38.00%) 0.6165* H 11 s(100.00%) 1.0000 0.0014 19. (1.98184) BD ( 1) C 4- C 5 ( 49.89%) 0.7063* C 4 s( 34.59%)p 1.89( 65.34%)d 0.00( 0.07%) 0.0000 0.5881 -0.0038 -0.0026 0.6804 -0.0036 0.4353 0.0306 0.0000 0.0000 0.0184 0.0000 0.0000 0.0099 -0.0173 ( 50.11%) 0.7079* C 5 s( 37.80%)p 1.64( 62.14%)d 0.00( 0.05%) 0.0000 0.6148 0.0083 -0.0008 -0.7056 -0.0060 -0.3511 0.0150 0.0000 0.0000 0.0150 0.0000 0.0000 0.0124 -0.0117 20. (1.65983) BD ( 2) C 4- C 5 ( 54.21%) 0.7363* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 0.0204 0.0002 0.0000 0.0000 ( 45.79%) 0.6767* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0164 0.0000 -0.0131 -0.0181 0.0000 0.0000 21. (1.98034) BD ( 1) C 4- H 10 ( 61.51%) 0.7843* C 4 s( 28.87%)p 2.46( 71.05%)d 0.00( 0.07%) 0.0000 0.5372 0.0122 0.0028 -0.7314 0.0040 0.4187 -0.0158 0.0000 0.0000 -0.0196 0.0000 0.0000 0.0102 -0.0160 ( 38.49%) 0.6204* H 10 s(100.00%) 1.0000 0.0017 22. (1.97539) BD ( 1) C 5- C 6 ( 50.43%) 0.7101* C 5 s( 36.97%)p 1.70( 62.98%)d 0.00( 0.05%) 0.0000 0.6080 0.0050 -0.0016 0.7081 0.0076 -0.3571 0.0283 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0129 -0.0112 ( 49.57%) 0.7041* C 6 s( 34.22%)p 1.92( 65.71%)d 0.00( 0.07%) 0.0000 0.5849 -0.0061 -0.0020 -0.6930 0.0015 0.4192 0.0321 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0113 -0.0171 23. (1.99508) BD ( 1) C 5- O 8 ( 32.84%) 0.5730* C 5 s( 25.02%)p 2.99( 74.80%)d 0.01( 0.18%) 0.0000 0.4996 -0.0243 0.0047 0.0056 0.0128 0.8639 0.0386 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0365 -0.0210 ( 67.16%) 0.8195* O 8 s( 34.31%)p 1.91( 65.54%)d 0.00( 0.15%) 0.0000 0.5857 0.0012 -0.0018 -0.0427 0.0031 -0.8085 -0.0026 0.0000 0.0000 0.0151 0.0000 0.0000 -0.0261 -0.0236 24. (1.98056) BD ( 1) C 6- H 7 ( 62.44%) 0.7902* C 6 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.07%) 0.0000 0.5436 0.0137 0.0020 0.7192 -0.0088 0.4315 -0.0101 0.0000 0.0000 0.0195 0.0000 0.0000 0.0085 -0.0155 ( 37.56%) 0.6128* H 7 s(100.00%) 1.0000 0.0019 25. (1.98903) BD ( 1) O 8- H 9 ( 74.49%) 0.8631* O 8 s( 20.36%)p 3.90( 79.44%)d 0.01( 0.20%) 0.0000 0.4511 -0.0120 0.0017 -0.8107 -0.0050 0.3688 0.0336 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0371 -0.0244 ( 25.51%) 0.5050* H 9 s(100.00%) 1.0000 -0.0047 ---------------- non-Lewis ---------------------------------------------------- 26. (0.01441) BD*( 1) C 1- C 2 ( 49.85%) 0.7061* C 1 s( 35.65%)p 1.80( 64.29%)d 0.00( 0.06%) 0.0000 0.5970 -0.0076 -0.0008 -0.6761 0.0026 -0.4295 -0.0356 0.0000 0.0000 0.0163 0.0000 0.0000 0.0106 -0.0158 ( 50.15%) -0.7082* C 2 s( 35.21%)p 1.84( 64.72%)d 0.00( 0.06%) 0.0000 0.5933 -0.0080 -0.0003 0.7029 0.0316 0.3897 -0.0187 0.0000 0.0000 0.0183 0.0000 0.0000 0.0076 -0.0160 27. (0.01239) BD*( 1) C 1- C 6 ( 50.24%) 0.7088* C 1 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 -0.5950 0.0079 0.0008 -0.0151 -0.0318 -0.8023 -0.0164 0.0000 0.0000 0.0019 0.0000 0.0000 0.0196 0.0161 ( 49.76%) -0.7054* C 6 s( 36.15%)p 1.76( 63.79%)d 0.00( 0.06%) 0.0000 -0.6011 0.0115 0.0001 -0.0243 -0.0320 0.7975 0.0162 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0187 0.0159 28. (0.33445) BD*( 2) C 1- C 6 ( 52.25%) 0.7228* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0136 0.0000 -0.0096 0.0194 0.0000 0.0000 ( 47.75%) -0.6910* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 -0.0129 -0.0169 0.0000 0.0000 29. (0.01186) BD*( 1) C 1- H 13 ( 37.98%) 0.6163* C 1 s( 28.87%)p 2.46( 71.05%)d 0.00( 0.08%) 0.0000 -0.5371 -0.0129 -0.0012 -0.7354 0.0136 0.4118 -0.0072 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0121 0.0157 ( 62.02%) -0.7875* H 13 s(100.00%) -1.0000 -0.0014 30. (0.01414) BD*( 1) C 2- C 3 ( 50.26%) 0.7090* C 2 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 -0.5937 0.0085 0.0003 0.7094 0.0315 -0.3771 0.0188 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0083 0.0160 ( 49.74%) -0.7053* C 3 s( 35.83%)p 1.79( 64.11%)d 0.00( 0.06%) 0.0000 -0.5985 0.0070 0.0011 -0.6823 0.0023 0.4175 0.0356 0.0000 0.0000 0.0157 0.0000 0.0000 -0.0112 0.0158 31. (0.34592) BD*( 2) C 2- C 3 ( 48.10%) 0.6936* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0152 0.0000 0.0093 -0.0177 0.0000 0.0000 ( 51.90%) -0.7204* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 -0.0209 0.0010 0.0000 0.0000 32. (0.01191) BD*( 1) C 2- H 12 ( 38.02%) 0.6166* C 2 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 -0.5427 -0.0134 -0.0005 -0.0076 -0.0001 0.8392 -0.0138 0.0000 0.0000 0.0003 0.0000 0.0000 0.0222 0.0156 ( 61.98%) -0.7872* H 12 s(100.00%) -1.0000 -0.0013 33. (0.01415) BD*( 1) C 3- C 4 ( 50.54%) 0.7109* C 3 s( 35.19%)p 1.84( 64.75%)d 0.00( 0.06%) 0.0000 -0.5931 0.0095 0.0003 0.0281 0.0322 -0.8033 -0.0171 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0196 0.0162 ( 49.46%) -0.7033* C 4 s( 36.45%)p 1.74( 63.49%)d 0.00( 0.06%) 0.0000 -0.6037 0.0116 0.0002 0.0121 0.0290 0.7960 0.0162 0.0000 0.0000 0.0033 0.0000 0.0000 0.0182 0.0160 34. (0.01189) BD*( 1) C 3- H 11 ( 38.00%) 0.6165* C 3 s( 28.92%)p 2.46( 71.01%)d 0.00( 0.08%) 0.0000 -0.5376 -0.0134 -0.0013 0.7293 -0.0144 0.4218 -0.0067 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0117 0.0157 ( 62.00%) -0.7874* H 11 s(100.00%) -1.0000 -0.0014 35. (0.02577) BD*( 1) C 4- C 5 ( 50.11%) 0.7079* C 4 s( 34.59%)p 1.89( 65.34%)d 0.00( 0.07%) 0.0000 -0.5881 0.0038 0.0026 -0.6804 0.0036 -0.4353 -0.0306 0.0000 0.0000 -0.0184 0.0000 0.0000 -0.0099 0.0173 ( 49.89%) -0.7063* C 5 s( 37.80%)p 1.64( 62.14%)d 0.00( 0.05%) 0.0000 -0.6148 -0.0083 0.0008 0.7056 0.0060 0.3511 -0.0150 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0124 0.0117 36. (0.39435) BD*( 2) C 4- C 5 ( 45.79%) 0.6767* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0122 0.0000 -0.0204 -0.0002 0.0000 0.0000 ( 54.21%) -0.7363* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0164 0.0000 0.0131 0.0181 0.0000 0.0000 37. (0.01257) BD*( 1) C 4- H 10 ( 38.49%) 0.6204* C 4 s( 28.87%)p 2.46( 71.05%)d 0.00( 0.07%) 0.0000 -0.5372 -0.0122 -0.0028 0.7314 -0.0040 -0.4187 0.0158 0.0000 0.0000 0.0196 0.0000 0.0000 -0.0102 0.0160 ( 61.51%) -0.7843* H 10 s(100.00%) -1.0000 -0.0017 38. (0.02400) BD*( 1) C 5- C 6 ( 49.57%) 0.7041* C 5 s( 36.97%)p 1.70( 62.98%)d 0.00( 0.05%) 0.0000 0.6080 0.0050 -0.0016 0.7081 0.0076 -0.3571 0.0283 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0129 -0.0112 ( 50.43%) -0.7101* C 6 s( 34.22%)p 1.92( 65.71%)d 0.00( 0.07%) 0.0000 0.5849 -0.0061 -0.0020 -0.6930 0.0015 0.4192 0.0321 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0113 -0.0171 39. (0.02305) BD*( 1) C 5- O 8 ( 67.16%) 0.8195* C 5 s( 25.02%)p 2.99( 74.80%)d 0.01( 0.18%) 0.0000 0.4996 -0.0243 0.0047 0.0056 0.0128 0.8639 0.0386 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0365 -0.0210 ( 32.84%) -0.5730* O 8 s( 34.31%)p 1.91( 65.54%)d 0.00( 0.15%) 0.0000 0.5857 0.0012 -0.0018 -0.0427 0.0031 -0.8085 -0.0026 0.0000 0.0000 0.0151 0.0000 0.0000 -0.0261 -0.0236 40. (0.01175) BD*( 1) C 6- H 7 ( 37.56%) 0.6128* C 6 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.07%) 0.0000 -0.5436 -0.0137 -0.0020 -0.7192 0.0088 -0.4315 0.0101 0.0000 0.0000 -0.0195 0.0000 0.0000 -0.0085 0.0155 ( 62.44%) -0.7902* H 7 s(100.00%) -1.0000 -0.0019 41. (0.00791) BD*( 1) O 8- H 9 ( 25.51%) 0.5050* O 8 s( 20.36%)p 3.90( 79.44%)d 0.01( 0.20%) 0.0000 -0.4511 0.0120 -0.0017 0.8107 0.0050 -0.3688 -0.0336 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0371 0.0244 ( 74.49%) -0.8631* H 9 s(100.00%) -1.0000 0.0047 42. (0.00460) RY ( 1) C 1 s( 0.26%)p99.99( 92.40%)d27.74( 7.34%) 0.0000 -0.0133 0.0461 -0.0187 0.0281 0.8529 -0.0174 -0.4421 0.0000 0.0000 0.2286 0.0000 0.0000 -0.1431 0.0254 43. (0.00237) RY ( 2) C 1 s( 0.02%)p99.99( 98.94%)d45.48( 1.04%) 0.0000 -0.0003 0.0140 0.0057 0.0197 -0.4616 0.0341 -0.8802 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0927 0.0092 44. (0.00078) RY ( 3) C 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0481 0.0000 0.4768 0.8776 0.0000 0.0000 45. (0.00032) RY ( 4) C 1 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 0.9340 0.0000 -0.2899 0.2087 0.0000 0.0000 46. (0.00013) RY ( 5) C 1 s( 93.51%)p 0.00( 0.20%)d 0.07( 6.30%) 0.0000 0.0036 0.9157 -0.3107 -0.0189 -0.0051 0.0029 0.0396 0.0000 0.0000 -0.2036 0.0000 0.0000 -0.1385 0.0484 47. (0.00012) RY ( 6) C 1 s( 5.25%)p 0.18( 0.97%)d17.86( 93.78%) 0.0000 0.0016 0.2265 -0.0343 0.0101 -0.0516 0.0267 -0.0787 0.0000 0.0000 0.5049 0.0000 0.0000 0.8254 0.0401 48. (0.00004) RY ( 7) C 1 s( 98.78%)p 0.00( 0.06%)d 0.01( 1.16%) 49. (0.00001) RY ( 8) C 1 s( 0.08%)p43.91( 3.57%)d99.99( 96.35%) 50. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 12.56%)d 6.96( 87.44%) 51. (0.00000) RY (10) C 1 s( 2.16%)p 1.85( 4.01%)d43.36( 93.82%) 52. (0.00446) RY ( 1) C 2 s( 0.13%)p99.99( 92.48%)d57.61( 7.39%) 0.0000 -0.0127 0.0303 -0.0144 -0.0001 0.0099 -0.0312 -0.9611 0.0000 0.0000 0.0059 0.0000 0.0000 0.2706 0.0253 53. (0.00222) RY ( 2) C 2 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0055 -0.0013 0.0416 -0.9935 0.0002 -0.0098 0.0000 0.0000 0.1052 0.0000 0.0000 -0.0016 0.0003 54. (0.00064) RY ( 3) C 2 s( 0.00%)p 1.00( 77.08%)d 0.30( 22.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.8779 0.0000 -0.4017 0.2605 0.0000 0.0000 55. (0.00056) RY ( 4) C 2 s( 0.00%)p 1.00( 14.56%)d 5.87( 85.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 0.3814 0.0000 0.9157 0.1262 0.0000 0.0000 56. (0.00011) RY ( 5) C 2 s( 2.69%)p 0.43( 1.16%)d35.80( 96.15%) 0.0000 0.0009 0.1550 -0.0531 -0.0299 0.1035 0.0029 0.0041 0.0000 0.0000 0.9799 0.0000 0.0000 -0.0320 0.0194 57. (0.00008) RY ( 6) C 2 s( 94.13%)p 0.00( 0.17%)d 0.06( 5.70%) 58. (0.00004) RY ( 7) C 2 s( 97.77%)p 0.00( 0.01%)d 0.02( 2.22%) 59. (0.00000) RY ( 8) C 2 s( 0.34%)p21.30( 7.33%)d99.99( 92.33%) 60. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 8.40%)d10.91( 91.60%) 61. (0.00000) RY (10) C 2 s( 5.00%)p 0.02( 0.11%)d18.99( 94.90%) 62. (0.00472) RY ( 1) C 3 s( 0.30%)p99.99( 92.55%)d23.81( 7.15%) 0.0000 -0.0129 0.0491 -0.0207 -0.0277 -0.8580 -0.0185 -0.4339 0.0000 0.0000 -0.2300 0.0000 0.0000 -0.1347 0.0215 63. (0.00245) RY ( 2) C 3 s( 0.10%)p99.99( 98.89%)d10.42( 1.01%) 0.0000 -0.0004 0.0311 -0.0005 -0.0201 0.4567 0.0349 -0.8824 0.0000 0.0000 0.0247 0.0000 0.0000 -0.0969 0.0099 64. (0.00078) RY ( 3) C 3 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.0319 0.0000 -0.5033 0.8635 0.0000 0.0000 65. (0.00037) RY ( 4) C 3 s( 0.00%)p 1.00( 89.22%)d 0.12( 10.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.9445 0.0000 0.2977 0.1386 0.0000 0.0000 66. (0.00015) RY ( 5) C 3 s( 83.02%)p 0.00( 0.21%)d 0.20( 16.77%) 0.0000 0.0037 0.8793 -0.2386 0.0086 0.0402 0.0194 0.0075 0.0000 0.0000 -0.1708 0.0000 0.0000 0.3701 0.0395 67. (0.00010) RY ( 6) C 3 s( 16.26%)p 0.07( 1.21%)d 5.07( 82.52%) 0.0000 0.0033 0.3904 -0.1010 0.0186 -0.0144 -0.0194 0.1058 0.0000 0.0000 0.4207 0.0000 0.0000 -0.8037 0.0483 68. (0.00004) RY ( 7) C 3 s( 99.29%)p 0.00( 0.01%)d 0.01( 0.69%) 69. (0.00001) RY ( 8) C 3 s( 0.01%)p 1.00( 7.24%)d12.81( 92.75%) 70. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 10.71%)d 8.34( 89.29%) 71. (0.00000) RY (10) C 3 s( 1.09%)p 0.01( 0.01%)d90.48( 98.89%) 72. (0.00396) RY ( 1) C 4 s( 0.11%)p99.99( 93.96%)d52.77( 5.93%) 0.0000 0.0107 0.0054 0.0313 0.0319 0.6981 -0.0043 -0.6717 0.0000 0.0000 -0.2303 0.0000 0.0000 0.0736 -0.0286 73. (0.00254) RY ( 2) C 4 s( 0.04%)p99.99( 97.89%)d55.87( 2.07%) 0.0000 -0.0113 0.0076 0.0136 0.0169 -0.6610 0.0293 -0.7354 0.0000 0.0000 0.1436 0.0000 0.0000 0.0003 0.0079 74. (0.00060) RY ( 3) C 4 s( 0.00%)p 1.00( 9.96%)d 9.04( 90.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.3153 0.0000 0.4093 0.8561 0.0000 0.0000 75. (0.00049) RY ( 4) C 4 s( 0.00%)p 1.00( 83.42%)d 0.20( 16.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.9134 0.0000 0.3757 0.1569 0.0000 0.0000 76. (0.00025) RY ( 5) C 4 s( 79.69%)p 0.00( 0.13%)d 0.25( 20.18%) 0.0000 0.0022 0.8510 -0.2696 0.0078 -0.0182 -0.0211 0.0215 0.0000 0.0000 0.0087 0.0000 0.0000 0.4490 0.0142 77. (0.00009) RY ( 6) C 4 s( 20.07%)p 0.01( 0.25%)d 3.97( 79.67%) 78. (0.00005) RY ( 7) C 4 s( 71.38%)p 0.03( 1.83%)d 0.38( 26.80%) 79. (0.00002) RY ( 8) C 4 s( 27.24%)p 0.22( 6.06%)d 2.45( 66.70%) 80. (0.00002) RY ( 9) C 4 s( 0.00%)p 1.00( 6.66%)d14.02( 93.34%) 81. (0.00000) RY (10) C 4 s( 1.56%)p 0.00( 0.00%)d63.15( 98.44%) 82. (0.00670) RY ( 1) C 5 s( 2.09%)p46.10( 96.27%)d 0.79( 1.64%) 0.0000 0.0391 0.1275 0.0557 0.0154 -0.6282 0.0190 -0.7533 0.0000 0.0000 0.0782 0.0000 0.0000 -0.1012 -0.0092 83. (0.00301) RY ( 2) C 5 s( 4.00%)p20.43( 81.69%)d 3.58( 14.32%) 0.0000 -0.0171 0.1986 0.0162 -0.0015 -0.7077 0.0167 0.5619 0.0000 0.0000 -0.1597 0.0000 0.0000 0.3368 0.0648 84. (0.00201) RY ( 3) C 5 s( 0.00%)p 1.00( 1.47%)d66.86( 98.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 -0.1202 0.0000 0.0918 0.9883 0.0000 0.0000 85. (0.00139) RY ( 4) C 5 s( 40.02%)p 0.07( 2.62%)d 1.43( 57.36%) 0.0000 0.0020 0.6318 0.0327 0.0147 0.1583 0.0248 0.0171 0.0000 0.0000 0.7109 0.0000 0.0000 0.2566 0.0489 86. (0.00080) RY ( 5) C 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 -0.0226 0.0000 0.9951 -0.0954 0.0000 0.0000 87. (0.00053) RY ( 6) C 5 s( 14.88%)p 1.13( 16.83%)d 4.59( 68.29%) 0.0000 0.0191 0.3677 0.1150 -0.0114 0.2795 0.0355 -0.2980 0.0000 0.0000 -0.5969 0.0000 0.0000 0.5459 0.1690 88. (0.00016) RY ( 7) C 5 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9924 0.0000 0.0336 0.1172 0.0000 0.0000 89. (0.00012) RY ( 8) C 5 s( 70.16%)p 0.01( 0.38%)d 0.42( 29.46%) 0.0000 -0.0009 -0.4983 0.6732 0.0050 -0.0127 0.0032 -0.0599 0.0000 0.0000 0.2521 0.0000 0.0000 0.4718 -0.0923 90. (0.00005) RY ( 9) C 5 s( 64.11%)p 0.03( 2.14%)d 0.53( 33.75%) 91. (0.00000) RY (10) C 5 s( 4.95%)p 0.03( 0.14%)d19.18( 94.91%) 92. (0.00444) RY ( 1) C 6 s( 0.10%)p99.99( 93.84%)d59.49( 6.06%) 0.0000 0.0117 -0.0122 0.0271 -0.0308 -0.6775 -0.0060 -0.6917 0.0000 0.0000 0.2257 0.0000 0.0000 0.0958 -0.0215 93. (0.00266) RY ( 2) C 6 s( 0.02%)p99.99( 98.07%)d99.99( 1.92%) 0.0000 -0.0075 0.0102 0.0006 -0.0134 0.6902 0.0338 -0.7092 0.0000 0.0000 -0.1253 0.0000 0.0000 0.0583 0.0096 94. (0.00060) RY ( 3) C 6 s( 0.00%)p 1.00( 89.47%)d 0.12( 10.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 0.9459 0.0000 -0.0181 -0.3240 0.0000 0.0000 95. (0.00053) RY ( 4) C 6 s( 0.00%)p 1.00( 7.18%)d12.92( 92.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.2678 0.0000 -0.5198 0.8112 0.0000 0.0000 96. (0.00022) RY ( 5) C 6 s( 93.07%)p 0.00( 0.22%)d 0.07( 6.72%) 0.0000 0.0037 0.9347 -0.2388 -0.0089 -0.0402 -0.0188 0.0118 0.0000 0.0000 -0.1070 0.0000 0.0000 0.2360 0.0050 97. (0.00009) RY ( 6) C 6 s( 8.91%)p 0.17( 1.55%)d10.05( 89.55%) 98. (0.00004) RY ( 7) C 6 s( 94.12%)p 0.00( 0.01%)d 0.06( 5.87%) 99. (0.00003) RY ( 8) C 6 s( 0.00%)p 1.00( 3.39%)d28.48( 96.61%) 100. (0.00001) RY ( 9) C 6 s( 1.04%)p 5.62( 5.83%)d89.79( 93.13%) 101. (0.00000) RY (10) C 6 s( 2.82%)p 0.22( 0.62%)d34.25( 96.56%) 102. (0.00113) RY ( 1) H 7 s(100.00%) -0.0019 1.0000 103. (0.00126) RY ( 1) O 8 s( 5.91%)p14.34( 84.69%)d 1.59( 9.41%) 0.0000 0.0021 0.2420 0.0225 -0.0041 -0.9029 0.0034 -0.1777 0.0000 0.0000 0.3049 0.0000 0.0000 0.0270 0.0196 104. (0.00121) RY ( 2) O 8 s( 0.00%)p 1.00( 87.40%)d 0.14( 12.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.9349 0.0000 0.0360 -0.3532 0.0000 0.0000 105. (0.00008) RY ( 3) O 8 s( 64.67%)p 0.53( 34.57%)d 0.01( 0.76%) 106. (0.00003) RY ( 4) O 8 s( 18.17%)p 2.76( 50.11%)d 1.74( 31.71%) 107. (0.00002) RY ( 5) O 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 108. (0.00001) RY ( 6) O 8 s( 11.61%)p 1.65( 19.11%)d 5.97( 69.28%) 109. (0.00000) RY ( 7) O 8 s( 0.00%)p 1.00( 12.48%)d 7.01( 87.52%) 110. (0.00000) RY ( 8) O 8 s( 7.82%)p 0.76( 5.91%)d11.03( 86.26%) 111. (0.00000) RY ( 9) O 8 s( 75.07%)p 0.05( 3.65%)d 0.28( 21.29%) 112. (0.00000) RY (10) O 8 s( 16.81%)p 0.14( 2.33%)d 4.81( 80.86%) 113. (0.00153) RY ( 1) H 9 s(100.00%) 0.0047 1.0000 114. (0.00108) RY ( 1) H 10 s(100.00%) -0.0017 1.0000 115. (0.00083) RY ( 1) H 11 s(100.00%) -0.0014 1.0000 116. (0.00077) RY ( 1) H 12 s(100.00%) -0.0013 1.0000 117. (0.00081) RY ( 1) H 13 s(100.00%) -0.0014 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. LP ( 1) O 8 -- -- 90.0 36.4 -- -- -- -- 9. LP ( 2) O 8 -- -- 0.5 214.0 -- -- -- -- 10. BD ( 1) C 1- C 2 90.0 210.9 90.0 212.6 1.7 90.0 29.0 1.9 11. BD ( 1) C 1- C 6 90.0 90.1 90.0 88.7 1.4 90.0 271.6 1.5 12. BD ( 2) C 1- C 6 90.0 90.1 0.8 106.8 89.3 0.7 240.1 89.4 14. BD ( 1) C 2- C 3 90.0 150.2 90.0 152.0 1.9 90.0 328.4 1.7 15. BD ( 2) C 2- C 3 90.0 150.2 0.7 126.7 89.4 0.7 347.4 89.3 17. BD ( 1) C 3- C 4 90.0 90.7 90.0 92.3 1.6 90.0 269.3 1.4 19. BD ( 1) C 4- C 5 90.0 30.4 90.0 32.5 2.0 90.0 206.8 3.7 20. BD ( 2) C 4- C 5 90.0 30.4 0.7 10.1 89.4 0.9 232.7 89.2 22. BD ( 1) C 5- C 6 90.0 330.5 90.0 334.2 3.6 90.0 149.0 1.6 23. BD ( 1) C 5- O 8 90.0 87.9 90.0 89.2 1.4 90.0 266.6 1.3 25. BD ( 1) O 8- H 9 90.0 159.0 90.0 155.5 3.5 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. LP ( 1) O 8 35. BD*( 1) C 4- C 5 5.77 1.08 0.071 8. LP ( 1) O 8 38. BD*( 1) C 5- C 6 0.60 1.09 0.023 8. LP ( 1) O 8 82. RY ( 1) C 5 2.40 1.45 0.053 8. LP ( 1) O 8 85. RY ( 4) C 5 0.69 2.45 0.037 9. LP ( 2) O 8 36. BD*( 2) C 4- C 5 33.17 0.35 0.096 9. LP ( 2) O 8 84. RY ( 3) C 5 1.91 2.26 0.059 9. LP ( 2) O 8 88. RY ( 7) C 5 0.52 0.98 0.020 10. BD ( 1) C 1- C 2 27. BD*( 1) C 1- C 6 1.60 1.17 0.039 10. BD ( 1) C 1- C 2 29. BD*( 1) C 1- H 13 1.02 1.06 0.029 10. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 3 1.55 1.17 0.038 10. BD ( 1) C 1- C 2 32. BD*( 1) C 2- H 12 1.05 1.06 0.030 10. BD ( 1) C 1- C 2 34. BD*( 1) C 3- H 11 2.00 1.06 0.041 10. BD ( 1) C 1- C 2 40. BD*( 1) C 6- H 7 1.96 1.06 0.041 10. BD ( 1) C 1- C 2 62. RY ( 1) C 3 0.87 1.85 0.036 10. BD ( 1) C 1- C 2 63. RY ( 2) C 3 1.00 1.29 0.032 10. BD ( 1) C 1- C 2 92. RY ( 1) C 6 0.63 1.82 0.030 10. BD ( 1) C 1- C 2 93. RY ( 2) C 6 1.38 1.35 0.039 11. BD ( 1) C 1- C 6 26. BD*( 1) C 1- C 2 1.63 1.17 0.039 11. BD ( 1) C 1- C 6 29. BD*( 1) C 1- H 13 0.94 1.06 0.028 11. BD ( 1) C 1- C 6 32. BD*( 1) C 2- H 12 1.87 1.06 0.040 11. BD ( 1) C 1- C 6 38. BD*( 1) C 5- C 6 1.52 1.15 0.037 11. BD ( 1) C 1- C 6 39. BD*( 1) C 5- O 8 3.21 0.94 0.049 11. BD ( 1) C 1- C 6 40. BD*( 1) C 6- H 7 1.26 1.06 0.033 11. BD ( 1) C 1- C 6 52. RY ( 1) C 2 0.93 1.85 0.037 11. BD ( 1) C 1- C 6 53. RY ( 2) C 2 0.85 1.29 0.030 11. BD ( 1) C 1- C 6 82. RY ( 1) C 5 1.77 1.52 0.046 12. BD ( 2) C 1- C 6 31. BD*( 2) C 2- C 3 17.76 0.28 0.063 12. BD ( 2) C 1- C 6 36. BD*( 2) C 4- C 5 23.96 0.27 0.072 12. BD ( 2) C 1- C 6 55. RY ( 4) C 2 0.88 1.99 0.037 12. BD ( 2) C 1- C 6 86. RY ( 5) C 5 0.64 2.17 0.033 12. BD ( 2) C 1- C 6 88. RY ( 7) C 5 0.64 0.91 0.022 13. BD ( 1) C 1- H 13 30. BD*( 1) C 2- C 3 3.06 1.07 0.051 13. BD ( 1) C 1- H 13 38. BD*( 1) C 5- C 6 3.27 1.05 0.052 13. BD ( 1) C 1- H 13 52. RY ( 1) C 2 0.92 1.75 0.036 13. BD ( 1) C 1- H 13 92. RY ( 1) C 6 0.77 1.72 0.033 14. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 2 1.56 1.16 0.038 14. BD ( 1) C 2- C 3 29. BD*( 1) C 1- H 13 1.93 1.06 0.040 14. BD ( 1) C 2- C 3 32. BD*( 1) C 2- H 12 1.07 1.06 0.030 14. BD ( 1) C 2- C 3 33. BD*( 1) C 3- C 4 1.63 1.16 0.039 14. BD ( 1) C 2- C 3 34. BD*( 1) C 3- H 11 1.06 1.06 0.030 14. BD ( 1) C 2- C 3 37. BD*( 1) C 4- H 10 2.04 1.04 0.041 14. BD ( 1) C 2- C 3 42. RY ( 1) C 1 0.92 1.86 0.037 14. BD ( 1) C 2- C 3 43. RY ( 2) C 1 0.95 1.30 0.031 14. BD ( 1) C 2- C 3 72. RY ( 1) C 4 0.68 1.79 0.031 14. BD ( 1) C 2- C 3 73. RY ( 2) C 4 1.26 1.36 0.037 15. BD ( 2) C 2- C 3 28. BD*( 2) C 1- C 6 22.33 0.28 0.071 15. BD ( 2) C 2- C 3 36. BD*( 2) C 4- C 5 18.12 0.27 0.063 15. BD ( 2) C 2- C 3 44. RY ( 3) C 1 0.54 2.19 0.031 15. BD ( 2) C 2- C 3 45. RY ( 4) C 1 1.41 0.98 0.033 15. BD ( 2) C 2- C 3 74. RY ( 3) C 4 0.83 2.05 0.037 15. BD ( 2) C 2- C 3 75. RY ( 4) C 4 0.64 1.04 0.023 16. BD ( 1) C 2- H 12 27. BD*( 1) C 1- C 6 3.06 1.07 0.051 16. BD ( 1) C 2- H 12 30. BD*( 1) C 2- C 3 0.50 1.07 0.021 16. BD ( 1) C 2- H 12 33. BD*( 1) C 3- C 4 3.13 1.06 0.052 16. BD ( 1) C 2- H 12 42. RY ( 1) C 1 0.91 1.76 0.036 16. BD ( 1) C 2- H 12 62. RY ( 1) C 3 0.90 1.75 0.036 17. BD ( 1) C 3- C 4 30. BD*( 1) C 2- C 3 1.64 1.17 0.039 17. BD ( 1) C 3- C 4 32. BD*( 1) C 2- H 12 1.87 1.07 0.040 17. BD ( 1) C 3- C 4 34. BD*( 1) C 3- H 11 0.93 1.06 0.028 17. BD ( 1) C 3- C 4 35. BD*( 1) C 4- C 5 1.78 1.15 0.040 17. BD ( 1) C 3- C 4 37. BD*( 1) C 4- H 10 1.24 1.04 0.032 17. BD ( 1) C 3- C 4 39. BD*( 1) C 5- O 8 3.73 0.94 0.053 17. BD ( 1) C 3- C 4 52. RY ( 1) C 2 0.96 1.85 0.038 17. BD ( 1) C 3- C 4 53. RY ( 2) C 2 0.85 1.30 0.030 17. BD ( 1) C 3- C 4 83. RY ( 2) C 5 1.74 1.77 0.050 17. BD ( 1) C 3- C 4 114. RY ( 1) H 10 0.50 1.17 0.022 18. BD ( 1) C 3- H 11 26. BD*( 1) C 1- C 2 3.04 1.07 0.051 18. BD ( 1) C 3- H 11 35. BD*( 1) C 4- C 5 3.28 1.05 0.052 18. BD ( 1) C 3- H 11 52. RY ( 1) C 2 0.94 1.75 0.036 18. BD ( 1) C 3- H 11 72. RY ( 1) C 4 0.76 1.70 0.032 19. BD ( 1) C 4- C 5 33. BD*( 1) C 3- C 4 1.74 1.19 0.041 19. BD ( 1) C 4- C 5 34. BD*( 1) C 3- H 11 1.75 1.08 0.039 19. BD ( 1) C 4- C 5 37. BD*( 1) C 4- H 10 0.96 1.06 0.028 19. BD ( 1) C 4- C 5 38. BD*( 1) C 5- C 6 2.29 1.17 0.046 19. BD ( 1) C 4- C 5 40. BD*( 1) C 6- H 7 1.63 1.09 0.038 19. BD ( 1) C 4- C 5 62. RY ( 1) C 3 1.17 1.87 0.042 19. BD ( 1) C 4- C 5 63. RY ( 2) C 3 0.85 1.32 0.030 19. BD ( 1) C 4- C 5 92. RY ( 1) C 6 1.08 1.84 0.040 20. BD ( 2) C 4- C 5 28. BD*( 2) C 1- C 6 16.71 0.29 0.062 20. BD ( 2) C 4- C 5 31. BD*( 2) C 2- C 3 22.51 0.29 0.072 20. BD ( 2) C 4- C 5 36. BD*( 2) C 4- C 5 0.58 0.28 0.011 20. BD ( 2) C 4- C 5 64. RY ( 3) C 3 0.55 2.20 0.031 20. BD ( 2) C 4- C 5 65. RY ( 4) C 3 1.58 0.97 0.035 20. BD ( 2) C 4- C 5 94. RY ( 3) C 6 0.81 1.00 0.025 20. BD ( 2) C 4- C 5 95. RY ( 4) C 6 0.68 2.10 0.034 20. BD ( 2) C 4- C 5 104. RY ( 2) O 8 1.13 1.27 0.034 21. BD ( 1) C 4- H 10 30. BD*( 1) C 2- C 3 2.93 1.08 0.050 21. BD ( 1) C 4- H 10 33. BD*( 1) C 3- C 4 0.60 1.08 0.023 21. BD ( 1) C 4- H 10 38. BD*( 1) C 5- C 6 3.46 1.06 0.054 21. BD ( 1) C 4- H 10 39. BD*( 1) C 5- O 8 1.05 0.85 0.027 21. BD ( 1) C 4- H 10 62. RY ( 1) C 3 1.07 1.76 0.039 21. BD ( 1) C 4- H 10 83. RY ( 2) C 5 0.57 1.68 0.028 22. BD ( 1) C 5- C 6 27. BD*( 1) C 1- C 6 1.47 1.19 0.037 22. BD ( 1) C 5- C 6 29. BD*( 1) C 1- H 13 1.85 1.08 0.040 22. BD ( 1) C 5- C 6 35. BD*( 1) C 4- C 5 2.04 1.16 0.043 22. BD ( 1) C 5- C 6 37. BD*( 1) C 4- H 10 1.84 1.05 0.039 22. BD ( 1) C 5- C 6 40. BD*( 1) C 6- H 7 1.02 1.08 0.030 22. BD ( 1) C 5- C 6 41. BD*( 1) O 8- H 9 1.70 1.01 0.037 22. BD ( 1) C 5- C 6 42. RY ( 1) C 1 1.17 1.87 0.042 22. BD ( 1) C 5- C 6 43. RY ( 2) C 1 0.87 1.32 0.030 22. BD ( 1) C 5- C 6 72. RY ( 1) C 4 0.98 1.81 0.038 22. BD ( 1) C 5- C 6 103. RY ( 1) O 8 0.63 1.81 0.030 23. BD ( 1) C 5- O 8 27. BD*( 1) C 1- C 6 1.16 1.39 0.036 23. BD ( 1) C 5- O 8 33. BD*( 1) C 3- C 4 1.03 1.38 0.034 24. BD ( 1) C 6- H 7 26. BD*( 1) C 1- C 2 3.07 1.07 0.051 24. BD ( 1) C 6- H 7 27. BD*( 1) C 1- C 6 0.61 1.07 0.023 24. BD ( 1) C 6- H 7 35. BD*( 1) C 4- C 5 3.56 1.05 0.054 24. BD ( 1) C 6- H 7 39. BD*( 1) C 5- O 8 1.32 0.84 0.030 24. BD ( 1) C 6- H 7 42. RY ( 1) C 1 0.93 1.76 0.036 25. BD ( 1) O 8- H 9 38. BD*( 1) C 5- C 6 4.67 1.26 0.068 25. BD ( 1) O 8- H 9 82. RY ( 1) C 5 1.00 1.62 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H6O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18882 2. CR ( 1) C 2 2.00000 -10.18105 3. CR ( 1) C 3 2.00000 -10.19080 4. CR ( 1) C 4 2.00000 -10.18833 5. CR ( 1) C 5 2.00000 -10.24760 6. CR ( 1) C 6 2.00000 -10.18221 7. CR ( 1) O 8 2.00000 -19.17729 8. LP ( 1) O 8 1.98034 -0.51340 35(v),82(v),85(v),38(v) 9. LP ( 2) O 8 1.87543 -0.31163 36(v),84(v),88(v) 10. BD ( 1) C 1- C 2 1.98132 -0.57409 34(v),40(v),27(g),30(g) 93(v),32(g),29(g),63(v) 62(v),92(v) 11. BD ( 1) C 1- C 6 1.97779 -0.57812 39(v),32(v),82(v),26(g) 38(g),40(g),29(g),52(v) 53(v) 12. BD ( 2) C 1- C 6 1.69833 -0.23888 36(v),31(v),55(v),88(v) 86(v) 13. BD ( 1) C 1- H 13 1.98282 -0.47860 38(v),30(v),52(v),92(v) 14. BD ( 1) C 2- C 3 1.98101 -0.57602 37(v),29(v),33(g),26(g) 73(v),32(g),34(g),43(v) 42(v),72(v) 15. BD ( 2) C 2- C 3 1.68179 -0.23720 28(v),36(v),45(v),74(v) 75(v),44(v) 16. BD ( 1) C 2- H 12 1.98324 -0.47677 33(v),27(v),42(v),62(v) 30(g) 17. BD ( 1) C 3- C 4 1.97725 -0.58052 39(v),32(v),35(g),83(v) 30(g),37(g),52(v),34(g) 53(v),114(v) 18. BD ( 1) C 3- H 11 1.98287 -0.48127 35(v),26(v),52(v),72(v) 19. BD ( 1) C 4- C 5 1.98184 -0.60065 38(g),34(v),33(g),40(v) 62(v),92(v),37(g),63(v) 20. BD ( 2) C 4- C 5 1.65983 -0.24920 31(v),28(v),65(v),104(v) 94(v),95(v),36(g),64(v) 21. BD ( 1) C 4- H 10 1.98034 -0.49000 38(v),30(v),62(v),39(v) 33(g),83(v) 22. BD ( 1) C 5- C 6 1.97539 -0.59171 35(g),29(v),37(v),41(v) 27(g),42(v),40(g),72(v) 43(v),103(v) 23. BD ( 1) C 5- O 8 1.99508 -0.79306 27(v),33(v) 24. BD ( 1) C 6- H 7 1.98056 -0.47683 35(v),26(v),39(v),42(v) 27(g) 25. BD ( 1) O 8- H 9 1.98903 -0.68627 38(v),82(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.01441 0.58886 27. BD*( 1) C 1- C 6 0.01239 0.59633 28. BD*( 2) C 1- C 6 0.33445 0.04413 29. BD*( 1) C 1- H 13 0.01186 0.48422 30. BD*( 1) C 2- C 3 0.01414 0.59183 31. BD*( 2) C 2- C 3 0.34592 0.04350 32. BD*( 1) C 2- H 12 0.01191 0.48640 33. BD*( 1) C 3- C 4 0.01415 0.58716 34. BD*( 1) C 3- H 11 0.01189 0.48137 35. BD*( 1) C 4- C 5 0.02577 0.57016 36. BD*( 2) C 4- C 5 0.39435 0.03462 37. BD*( 1) C 4- H 10 0.01257 0.46083 38. BD*( 1) C 5- C 6 0.02400 0.57169 39. BD*( 1) C 5- O 8 0.02305 0.36063 40. BD*( 1) C 6- H 7 0.01175 0.48560 41. BD*( 1) O 8- H 9 0.00791 0.41454 42. RY ( 1) C 1 0.00460 1.28113 43. RY ( 2) C 1 0.00237 0.72421 44. RY ( 3) C 1 0.00078 1.95309 45. RY ( 4) C 1 0.00032 0.74372 46. RY ( 5) C 1 0.00013 1.09589 47. RY ( 6) C 1 0.00012 2.28823 48. RY ( 7) C 1 0.00004 4.23092 49. RY ( 8) C 1 0.00001 2.13403 50. RY ( 9) C 1 0.00000 1.68788 51. RY (10) C 1 0.00000 2.34766 52. RY ( 1) C 2 0.00446 1.27245 53. RY ( 2) C 2 0.00222 0.71649 54. RY ( 3) C 2 0.00064 0.89927 55. RY ( 4) C 2 0.00056 1.75392 56. RY ( 5) C 2 0.00011 2.32451 57. RY ( 6) C 2 0.00008 1.02003 58. RY ( 7) C 2 0.00004 4.22739 59. RY ( 8) C 2 0.00000 2.22628 60. RY ( 9) C 2 0.00000 1.73931 61. RY (10) C 2 0.00000 2.30604 62. RY ( 1) C 3 0.00472 1.27310 63. RY ( 2) C 3 0.00245 0.72020 64. RY ( 3) C 3 0.00078 1.95208 65. RY ( 4) C 3 0.00037 0.72017 66. RY ( 5) C 3 0.00015 1.22917 67. RY ( 6) C 3 0.00010 2.12323 68. RY ( 7) C 3 0.00004 4.23394 69. RY ( 8) C 3 0.00001 2.21943 70. RY ( 9) C 3 0.00000 1.70586 71. RY (10) C 3 0.00000 2.27711 72. RY ( 1) C 4 0.00396 1.21771 73. RY ( 2) C 4 0.00254 0.78782 74. RY ( 3) C 4 0.00060 1.81144 75. RY ( 4) C 4 0.00049 0.80719 76. RY ( 5) C 4 0.00025 1.33886 77. RY ( 6) C 4 0.00009 2.11334 78. RY ( 7) C 4 0.00005 3.64518 79. RY ( 8) C 4 0.00002 2.70935 80. RY ( 9) C 4 0.00002 1.75157 81. RY (10) C 4 0.00000 2.32323 82. RY ( 1) C 5 0.00670 0.93859 83. RY ( 2) C 5 0.00301 1.18630 84. RY ( 3) C 5 0.00201 1.95234 85. RY ( 4) C 5 0.00139 1.93764 86. RY ( 5) C 5 0.00080 1.93131 87. RY ( 6) C 5 0.00053 1.99083 88. RY ( 7) C 5 0.00016 0.67196 89. RY ( 8) C 5 0.00012 2.40158 90. RY ( 9) C 5 0.00005 3.44179 91. RY (10) C 5 0.00000 2.34259 92. RY ( 1) C 6 0.00444 1.24360 93. RY ( 2) C 6 0.00266 0.77977 94. RY ( 3) C 6 0.00060 0.74856 95. RY ( 4) C 6 0.00053 1.85184 96. RY ( 5) C 6 0.00022 1.13108 97. RY ( 6) C 6 0.00009 2.31845 98. RY ( 7) C 6 0.00004 4.14943 99. RY ( 8) C 6 0.00003 1.78896 100. RY ( 9) C 6 0.00001 2.17647 101. RY (10) C 6 0.00000 2.36964 102. RY ( 1) H 7 0.00113 0.59224 103. RY ( 1) O 8 0.00126 1.21873 104. RY ( 2) O 8 0.00121 1.02540 105. RY ( 3) O 8 0.00008 1.78705 106. RY ( 4) O 8 0.00003 1.77759 107. RY ( 5) O 8 0.00002 1.73664 108. RY ( 6) O 8 0.00001 2.08933 109. RY ( 7) O 8 0.00000 1.87253 110. RY ( 8) O 8 0.00000 2.39561 111. RY ( 9) O 8 0.00000 3.32029 112. RY (10) O 8 0.00000 2.25280 113. RY ( 1) H 9 0.00153 0.64330 114. RY ( 1) H 10 0.00108 0.59258 115. RY ( 1) H 11 0.00083 0.57852 116. RY ( 1) H 12 0.00077 0.58124 117. RY ( 1) H 13 0.00081 0.58167 ------------------------------- Total Lewis 48.66422 ( 97.3284%) Valence non-Lewis 1.27052 ( 2.5410%) Rydberg non-Lewis 0.06525 ( 0.1305%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 8 2 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 2 12 S 3 4 S 3 11 D 4 5 S 4 10 S 5 6 S 5 8 S 6 7 S 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.07208271 2 2 0 103 0 1.507 1.256 2 29/76 0.07139634 28 109 0 0 0 0.054 0.031 QPNRT(29/76): D(0)=0.10688984; D(w)=0.07139634; dbmax=0.054; dbrms=0.031 Timing(sec): search=1.04; Gram matrix=0.10; minimize=0.01; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 1 0 0 0 0 0 0 1 2. C 2 0 1 0 0 0 0 0 0 0 0 1 0 3. C 0 1 0 2 0 0 0 0 0 0 1 0 0 4. C 0 0 2 0 1 0 0 0 0 1 0 0 0 5. C 0 0 0 1 0 2 0 1 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 8. O 0 0 0 0 1 0 0 2 1 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 10. H 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 1 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 36.30 2 36.24 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 3 3.55 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- O 8, C 4, ( O 8) 4 2.94 ( C 5- C 6), C 5- O 8, C 6, ( O 8) 5 1.33 C 3- C 4, ( C 3- H 11), ( C 4- C 5), C 5 6 1.30 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 7 1.25 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 12), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), H 12 8 1.24 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 13), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5 9 1.23 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- O 8), O 8 10 1.14 C 1- C 2, ( C 1- H 13), ( C 2- C 3), H 13 11 1.12 C 1- C 2, ( C 1- C 6), ( C 2- H 12), H 12 12 1.03 ( C 2- C 3), C 3- C 4, ( C 4- H 10), C 2 13 0.94 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- O 8, ( O 8- H 9), C 6 14 0.89 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 10), ( C 5- C 6), ( C 5- C 6), H 10 15 0.85 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 10), ( C 5- C 6), ( C 5- C 6), C 6 16 0.81 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 11), C 4- C 5, ( C 5- C 6), H 11 17 0.81 C 1- C 2, ( C 1- H 13), ( C 2- C 3), C 3 18 0.81 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 11), C 4- C 5, ( C 5- C 6), C 1 19 0.80 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), C 2 20 0.77 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), H 7 21 0.76 C 1- C 2, ( C 1- C 6), ( C 2- H 12), C 6 22 0.70 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- O 8, ( O 8- H 9), H 9 23 0.65 ( C 1- C 6), C 5- C 6, ( C 5- O 8), O 8 24 0.55 C 3- C 4, ( C 3- H 11), ( C 4- C 5), H 11 25 0.54 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- O 8), C 3 26 0.52 ( C 2- C 3), C 3- C 4, ( C 4- H 10), H 10 27 0.51 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 28 0.32 ( C 1- C 6), C 5- C 6, ( C 5- O 8), C 1 29 0.14 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 12), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 4 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0112 1.4990 0.0000 0.0000 0.0000 1.5071 0.0000 0.0000 0.0000 c --- 1.4443 0.0000 0.0000 0.0000 1.4563 0.0000 0.0000 0.0000 i --- 0.0547 0.0000 0.0000 0.0000 0.0508 0.0000 0.0000 0.0000 2. C t 1.4990 0.0182 1.5026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4443 --- 1.4535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0547 --- 0.0491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.5026 0.0135 1.4952 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4535 --- 1.4231 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0491 --- 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4952 0.0498 1.4703 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4231 --- 1.3991 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0721 --- 0.0712 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4703 0.0257 1.4446 0.0000 1.0539 0.0000 c 0.0000 0.0000 0.0000 1.3991 --- 1.3857 0.0000 0.6542 0.0000 i 0.0000 0.0000 0.0000 0.0712 --- 0.0589 0.0000 0.3997 0.0000 6. C t 1.5071 0.0000 0.0000 0.0000 1.4446 0.0549 0.9663 0.0000 0.0000 c 1.4563 0.0000 0.0000 0.0000 1.3857 --- 0.7257 0.0000 0.0000 i 0.0508 0.0000 0.0000 0.0000 0.0589 --- 0.2406 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9663 0.0128 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7257 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2406 --- 0.0000 0.0000 8. O t 0.0000 0.0000 0.0000 0.0000 1.0539 0.0000 0.0000 1.9539 0.9836 c 0.0000 0.0000 0.0000 0.0000 0.6542 0.0000 0.0000 --- 0.5018 i 0.0000 0.0000 0.0000 0.0000 0.3997 0.0000 0.0000 --- 0.4819 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.0070 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5018 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4819 --- 10. H t 0.0000 0.0000 0.0000 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7444 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2228 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9681 c 0.0000 0.0000 0.0000 0.7353 i 0.0000 0.0000 0.0000 0.2328 2. C t 0.0000 0.0000 0.9673 0.0000 c 0.0000 0.0000 0.7355 0.0000 i 0.0000 0.0000 0.2318 0.0000 3. C t 0.0000 0.9651 0.0000 0.0000 c 0.0000 0.7335 0.0000 0.0000 i 0.0000 0.2317 0.0000 0.0000 4. C t 0.9672 0.0000 0.0000 0.0000 c 0.7444 0.0000 0.0000 0.0000 i 0.2228 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. O t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0140 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0136 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0237 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0114 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9742 3.6359 0.3383 7.9709 2. C 3.9689 3.6333 0.3355 7.9742 3. C 3.9629 3.6100 0.3529 7.9528 4. C 3.9326 3.5665 0.3661 7.9649 5. C 3.9688 3.4390 0.5298 7.9890 6. C 3.9180 3.5677 0.3503 7.9458 7. H 0.9663 0.7257 0.2406 1.9581 8. O 2.0375 1.1559 0.8816 7.9828 9. H 0.9836 0.5018 0.4819 1.9813 10. H 0.9672 0.7444 0.2228 1.9624 11. H 0.9651 0.7335 0.2317 1.9574 12. H 0.9673 0.7355 0.2318 1.9821 13. H 0.9681 0.7353 0.2328 1.9590 $NRTSTR STR ! Wgt=36.30%; rhoNL=1.37511; D(0)=0.10845 LONE 8 2 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 D 3 4 S 3 11 S 4 5 S 4 10 D 5 6 S 5 8 S 6 7 S 8 9 END END STR ! Wgt=36.24%; rhoNL=1.33578; D(0)=0.10689 LONE 8 2 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 2 12 S 3 4 S 3 11 D 4 5 S 4 10 S 5 6 S 5 8 S 6 7 S 8 9 END END STR ! Wgt=3.55%; rhoNL=1.79377; D(0)=0.12385 LONE 4 1 8 1 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 2 12 S 3 4 S 3 11 S 4 5 S 4 10 S 5 6 D 5 8 S 6 7 S 8 9 END END STR ! Wgt=2.94%; rhoNL=1.83705; D(0)=0.12534 LONE 6 1 8 1 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 D 3 4 S 3 11 S 4 5 S 4 10 S 5 6 D 5 8 S 6 7 S 8 9 END END STR ! Wgt=1.33%; rhoNL=3.08381; D(0)=0.16238 LONE 5 1 8 2 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 T 3 4 S 4 10 D 5 6 S 5 8 S 6 7 S 8 9 END END STR ! Wgt=1.30%; rhoNL=3.07963; D(0)=0.16227 LONE 4 1 8 2 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 D 3 4 S 3 11 S 4 10 T 5 6 S 5 8 S 8 9 END END STR ! Wgt=1.25%; rhoNL=3.27508; D(0)=0.16733 LONE 8 2 12 1 END BOND S 1 2 D 1 6 S 1 13 T 2 3 S 3 11 D 4 5 S 4 10 S 5 6 S 5 8 S 6 7 S 8 9 END END STR ! Wgt=1.24%; rhoNL=3.03644; D(0)=0.16112 LONE 5 1 8 2 END BOND S 1 2 T 1 6 D 2 3 S 2 12 S 3 4 S 3 11 D 4 5 S 4 10 S 5 8 S 6 7 S 8 9 END END STR ! Wgt=1.23%; rhoNL=2.93612; D(0)=0.15844 LONE 8 3 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 2 12 S 3 11 T 4 5 S 4 10 S 5 6 S 6 7 S 8 9 END END STR ! Wgt=1.14%; rhoNL=3.31755; D(0)=0.16842 LONE 8 2 13 1 END BOND T 1 2 S 1 6 S 2 12 D 3 4 S 3 11 S 4 5 S 4 10 D 5 6 S 5 8 S 6 7 S 8 9 END END STR ! Wgt=1.12%; rhoNL=3.31540; D(0)=0.16836 LONE 8 2 12 1 END BOND T 1 2 S 1 13 S 2 3 D 3 4 S 3 11 S 4 5 S 4 10 D 5 6 S 5 8 S 6 7 S 8 9 END END STR ! Wgt=1.03%; rhoNL=3.10415; D(0)=0.16291 LONE 2 1 8 2 END BOND D 1 2 S 1 6 S 1 13 S 2 12 T 3 4 S 3 11 S 4 5 D 5 6 S 5 8 S 6 7 S 8 9 END END $END NBO analysis completed in 1.79 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52348094 words (399.38 MB) Maximum scratch memory used by G16NBO was 29625 words (0.23 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556433/Gau-943.EUF" Read unf file /scratch/webmo-13362/556433/Gau-943.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H6O phenol Cs NAtoms= 13 NBasis= 117 NBsUse= 117 ICharg= 0 Multip= 1 NE= 50 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 NRI=1 N= 13 Recovered energy= -307.464860316 dipole= -0.532868040775 0.011722521178 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C6H6O1\BESSELMAN\27-Dec-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C6H6O phenol Cs\\0,1\C\C,1,1.397975363\C,2,1.395124404,1,119.2817092\C ,3,1.395752516,2,120.5243157,1,0.,0\C,4,1.398856631,3,119.7636012,2,0. ,0\C,1,1.392867325,2,120.7734844,3,0.,0\H,6,1.085517498,1,121.5341208, 2,180.,0\O,5,1.369133015,6,117.3364847,1,180.,0\H,8,0.969754311,5,108. 842304,6,180.,0\H,4,1.088970948,5,119.9182685,6,180.,0\H,3,1.086876782 ,4,119.294171,5,180.,0\H,2,1.085983208,1,120.385131,6,180.,0\H,1,1.086 925779,2,119.9740027,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF= -307.4648603\RMSD=7.381e-09\Dipole=0.2835365,0.,0.4513234\Quadrupole=4 .4721122,-3.8512098,-0.6209024,0.,2.1276044,0.\PG=CS [SG(C6H6O1)]\\@ The archive entry for this job was punched. BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 29.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 27 05:01:01 2020.