Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608881/Gau-5681.inp" -scrdir="/scratch/webmo-5066/608881/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5682. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------- C6H5O(-1) --------- Symbolic Z-matrix: Charge = -1 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 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 O 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.09 B9 1.5 B10 1.09 B11 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 180. D5 -180. D6 -180. D7 -180. D8 180. D9 -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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 -0.545000 9 1 0 3.411274 0.000000 1.969500 10 8 0 1.233653 0.000000 3.636750 11 1 0 -0.943968 -0.000000 1.969500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 O 3.840293 2.532973 1.500000 2.532973 3.840293 11 H 2.184034 1.090000 2.184034 3.454536 3.939000 12 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 H 3.454536 4.355242 2.514500 0.000000 10 O 4.349000 5.439000 4.714771 2.742582 0.000000 11 H 3.454536 4.355242 5.029000 4.355242 2.742582 12 H 2.184034 2.514500 4.355242 5.029000 4.714771 11 12 11 H 0.000000 12 H 2.514500 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.233653 -1.138403 2 6 0 -0.000000 1.233653 0.286097 3 6 0 -0.000000 -0.000000 0.998347 4 6 0 -0.000000 -1.233653 0.286097 5 6 0 -0.000000 -1.233653 -1.138403 6 6 0 0.000000 0.000000 -1.850653 7 1 0 0.000000 0.000000 -2.940653 8 1 0 0.000000 -2.177621 -1.683403 9 1 0 0.000000 -2.177621 0.831097 10 8 0 -0.000000 -0.000000 2.498347 11 1 0 0.000000 2.177621 0.831097 12 1 0 0.000000 2.177621 -1.683403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 2.5073967 1.7205972 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 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 **** There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.2086196151 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 115 RedAO= T EigKep= 5.79D-04 NBF= 52 11 17 35 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 52 11 17 35 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=28249036. 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. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.843953801 A.U. after 17 cycles NFock= 17 Conv=0.51D-08 -V/T= 2.0110 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.84346 -10.03103 -10.02280 -10.02279 -10.01133 Alpha occ. eigenvalues -- -9.99977 -9.99976 -0.66783 -0.62465 -0.55519 Alpha occ. eigenvalues -- -0.52174 -0.41714 -0.39637 -0.32216 -0.27647 Alpha occ. eigenvalues -- -0.25091 -0.24106 -0.20003 -0.17546 -0.16690 Alpha occ. eigenvalues -- -0.10758 -0.08064 -0.06804 0.02033 0.02795 Alpha virt. eigenvalues -- 0.17410 0.20137 0.24745 0.29378 0.31139 Alpha virt. eigenvalues -- 0.32497 0.34337 0.34369 0.39834 0.45743 Alpha virt. eigenvalues -- 0.46296 0.50684 0.52044 0.66641 0.67829 Alpha virt. eigenvalues -- 0.70232 0.72820 0.73060 0.75843 0.77175 Alpha virt. eigenvalues -- 0.77251 0.78576 0.78608 0.80667 0.83586 Alpha virt. eigenvalues -- 0.83726 0.85002 0.94149 0.98313 1.00080 Alpha virt. eigenvalues -- 1.01161 1.04088 1.05305 1.09112 1.09165 Alpha virt. eigenvalues -- 1.09658 1.16326 1.24250 1.24293 1.25013 Alpha virt. eigenvalues -- 1.29144 1.33554 1.33764 1.39026 1.44458 Alpha virt. eigenvalues -- 1.52079 1.59057 1.60057 1.65046 1.65832 Alpha virt. eigenvalues -- 1.67401 1.69272 1.79568 1.94653 1.95611 Alpha virt. eigenvalues -- 2.01001 2.06201 2.11218 2.11792 2.13895 Alpha virt. eigenvalues -- 2.14948 2.15951 2.18362 2.20867 2.26530 Alpha virt. eigenvalues -- 2.31040 2.31283 2.39640 2.46101 2.46350 Alpha virt. eigenvalues -- 2.47705 2.62595 2.63073 2.73258 2.78579 Alpha virt. eigenvalues -- 2.79191 2.86560 2.87582 2.88303 2.95043 Alpha virt. eigenvalues -- 3.16290 3.22576 3.52030 4.07745 4.23637 Alpha virt. eigenvalues -- 4.28896 4.32838 4.50503 4.56490 4.88108 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -18.84346 -10.03103 -10.02280 -10.02279 -10.01133 1 1 C 1S -0.00000 0.00026 0.70179 0.70201 -0.01944 2 2S -0.00004 0.00019 0.03493 0.03478 -0.00158 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 0.00003 0.00002 -0.00005 0.00031 5 2PZ 0.00005 -0.00012 -0.00005 -0.00008 0.00012 6 3S 0.00147 -0.00586 -0.01553 -0.01031 0.00874 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00070 0.00270 0.00389 0.00133 -0.00423 9 3PZ 0.00040 -0.00179 -0.00235 -0.00052 0.00081 10 4XX 0.00001 0.00003 -0.00660 -0.00665 -0.00004 11 4YY 0.00001 0.00002 -0.00642 -0.00651 -0.00018 12 4ZZ 0.00002 0.00003 -0.00644 -0.00647 -0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 -0.00001 0.00003 0.00002 -0.00015 16 2 C 1S 0.00003 0.00674 0.00655 0.00681 -0.00040 17 2S 0.00019 -0.00038 -0.00029 0.00005 0.00013 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00001 0.00034 0.00006 0.00001 0.00000 20 2PZ -0.00002 -0.00007 0.00024 0.00020 0.00003 21 3S -0.00207 0.01056 0.00809 0.00343 -0.00429 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00173 -0.00582 -0.00314 -0.00066 0.00226 24 3PZ 0.00094 -0.00217 -0.00311 -0.00126 0.00140 25 4XX 0.00007 -0.00035 -0.00029 -0.00016 0.00005 26 4YY -0.00010 -0.00044 -0.00022 -0.00020 0.00004 27 4ZZ 0.00001 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0.00000 0.00077 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 113 2S 0.00000 0.00003 -0.00014 0.00000 0.00000 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 111 112 113 114 115 111 4YZ 0.00067 112 11 H 1S -0.00000 0.21778 113 2S -0.00000 0.12850 0.21374 114 12 H 1S 0.00000 -0.00001 -0.00077 0.21973 115 2S 0.00000 -0.00084 -0.00478 0.13492 0.21930 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.70604 3 2PX 0.56669 4 2PY 0.72618 5 2PZ 0.74614 6 3S 0.53093 7 3PX 0.46948 8 3PY 0.19173 9 3PZ 0.20624 10 4XX -0.02488 11 4YY 0.00838 12 4ZZ 0.00173 13 4XY 0.00303 14 4XZ 0.00629 15 4YZ 0.01345 16 2 C 1S 1.99187 17 2S 0.70242 18 2PX 0.59386 19 2PY 0.73352 20 2PZ 0.73275 21 3S 0.54595 22 3PX 0.49037 23 3PY 0.21788 24 3PZ 0.18036 25 4XX -0.02423 26 4YY 0.00974 27 4ZZ 0.00152 28 4XY 0.00226 29 4XZ 0.00450 30 4YZ 0.01264 31 3 C 1S 1.99208 32 2S 0.71743 33 2PX 0.51288 34 2PY 0.74594 35 2PZ 0.66616 36 3S 0.49448 37 3PX 0.37561 38 3PY 0.06945 39 3PZ 0.06352 40 4XX -0.02440 41 4YY -0.00094 42 4ZZ 0.00298 43 4XY 0.00476 44 4XZ 0.01221 45 4YZ 0.02410 46 4 C 1S 1.99187 47 2S 0.70242 48 2PX 0.59386 49 2PY 0.73352 50 2PZ 0.73275 51 3S 0.54595 52 3PX 0.49037 53 3PY 0.21788 54 3PZ 0.18036 55 4XX -0.02423 56 4YY 0.00974 57 4ZZ 0.00152 58 4XY 0.00226 59 4XZ 0.00450 60 4YZ 0.01264 61 5 C 1S 1.99189 62 2S 0.70604 63 2PX 0.56669 64 2PY 0.72618 65 2PZ 0.74614 66 3S 0.53093 67 3PX 0.46948 68 3PY 0.19173 69 3PZ 0.20624 70 4XX -0.02488 71 4YY 0.00838 72 4ZZ 0.00173 73 4XY 0.00303 74 4XZ 0.00629 75 4YZ 0.01345 76 6 C 1S 1.99179 77 2S 0.69494 78 2PX 0.62499 79 2PY 0.73286 80 2PZ 0.71137 81 3S 0.51495 82 3PX 0.51563 83 3PY 0.18973 84 3PZ 0.18878 85 4XX -0.02439 86 4YY 0.00069 87 4ZZ 0.01381 88 4XY 0.00588 89 4XZ 0.00147 90 4YZ 0.00953 91 7 H 1S 0.53814 92 2S 0.41885 93 8 H 1S 0.53907 94 2S 0.40647 95 9 H 1S 0.53420 96 2S 0.39782 97 10 O 1S 1.99291 98 2S 0.89716 99 2PX 0.95130 100 2PY 1.09890 101 2PZ 0.71530 102 3S 1.13175 103 3PX 0.71907 104 3PY 0.80105 105 3PZ 0.50420 106 4XX -0.01873 107 4YY -0.02167 108 4ZZ 0.00522 109 4XY 0.00002 110 4XZ 0.00322 111 4YZ 0.00243 112 11 H 1S 0.53420 113 2S 0.39782 114 12 H 1S 0.53907 115 2S 0.40647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017706 0.417710 0.003620 -0.029144 -0.030074 0.534078 2 C 0.417710 5.249919 0.425505 -0.079596 -0.029144 -0.041582 3 C 0.003620 0.425505 4.530984 0.425505 0.003620 -0.030893 4 C -0.029144 -0.079596 0.425505 5.249919 0.417710 -0.041582 5 C -0.030074 -0.029144 0.003620 0.417710 5.017706 0.534078 6 C 0.534078 -0.041582 -0.030893 -0.041582 0.534078 4.969450 7 H -0.049896 0.004571 0.000557 0.004571 -0.049896 0.341605 8 H 0.004891 0.000406 0.002833 -0.038276 0.331484 -0.051788 9 H -0.000103 0.008376 -0.031619 0.328017 -0.061105 0.005179 10 O 0.004163 -0.050498 0.354938 -0.050498 0.004163 0.000111 11 H -0.061105 0.328017 -0.031619 0.008376 -0.000103 0.005179 12 H 0.331484 -0.038276 0.002833 0.000406 0.004891 -0.051788 7 8 9 10 11 12 1 C -0.049896 0.004891 -0.000103 0.004163 -0.061105 0.331484 2 C 0.004571 0.000406 0.008376 -0.050498 0.328017 -0.038276 3 C 0.000557 0.002833 -0.031619 0.354938 -0.031619 0.002833 4 C 0.004571 -0.038276 0.328017 -0.050498 0.008376 0.000406 5 C -0.049896 0.331484 -0.061105 0.004163 -0.000103 0.004891 6 C 0.341605 -0.051788 0.005179 0.000111 0.005179 -0.051788 7 H 0.718316 -0.006229 -0.000190 0.000001 -0.000190 -0.006229 8 H -0.006229 0.708870 -0.006407 -0.000049 0.000020 -0.000222 9 H -0.000190 -0.006407 0.688529 0.001490 -0.000170 0.000020 10 O 0.000001 -0.000049 0.001490 8.516850 0.001490 -0.000049 11 H -0.000190 0.000020 -0.000170 0.001490 0.688529 -0.006407 12 H -0.006229 -0.000222 0.000020 -0.000049 -0.006407 0.708870 Mulliken charges: 1 1 C -0.143330 2 C -0.195411 3 C 0.343737 4 C -0.195411 5 C -0.143330 6 C -0.172046 7 H 0.043010 8 H 0.054464 9 H 0.067983 10 O -0.782113 11 H 0.067983 12 H 0.054464 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088866 2 C -0.127428 3 C 0.343737 4 C -0.127428 5 C -0.088866 6 C -0.129037 10 O -0.782113 Electronic spatial extent (au): = 700.7286 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -5.7328 Tot= 5.7328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5939 YY= -43.0573 ZZ= -65.2259 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6985 YY= 8.2351 ZZ= -13.9336 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -40.2221 XYY= 0.0000 XXY= -0.0000 XXZ= 5.0655 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.3877 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.6800 YYYY= -321.8117 ZZZZ= -709.5818 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -67.6651 XXZZ= -109.7001 YYZZ= -149.9944 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.522086196151D+02 E-N=-1.228613467621D+03 KE= 3.034946255504D+02 Symmetry A1 KE= 2.112018702416D+02 Symmetry A2 KE= 2.183559706657D+00 Symmetry B1 KE= 8.144103456051D+00 Symmetry B2 KE= 8.196509214602D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -18.843458 29.036813 2 (A1)--O -10.031033 15.889880 3 (A1)--O -10.022802 15.883166 4 (B2)--O -10.022794 15.882545 5 (A1)--O -10.011331 15.882657 6 (B2)--O -9.999765 15.881417 7 (A1)--O -9.999763 15.882398 8 (A1)--O -0.667829 1.826676 9 (A1)--O -0.624653 2.049609 10 (B2)--O -0.555193 1.548199 11 (A1)--O -0.521741 1.815809 12 (B2)--O -0.417139 1.423608 13 (A1)--O -0.396369 1.471672 14 (A1)--O -0.322162 1.069727 15 (A1)--O -0.276474 1.332106 16 (B2)--O -0.250907 1.407184 17 (B2)--O -0.241062 1.203529 18 (A1)--O -0.200030 1.410860 19 (B1)--O -0.175457 0.928590 20 (B2)--O -0.166897 1.369096 21 (A1)--O -0.107583 2.049562 22 (B1)--O -0.080635 1.236834 23 (A2)--O -0.068042 1.091780 24 (B2)--O 0.020333 2.266967 25 (B1)--O 0.027947 1.906627 26 (A2)--V 0.174099 1.329773 27 (B1)--V 0.201371 1.576345 28 (A1)--V 0.247451 0.955069 29 (B2)--V 0.293782 0.964499 30 (A1)--V 0.311392 1.109844 31 (A1)--V 0.324970 1.078478 32 (B2)--V 0.343372 1.165266 33 (B1)--V 0.343687 1.760060 34 (A1)--V 0.398337 2.389133 35 (A1)--V 0.457427 1.551760 36 (B2)--V 0.462962 1.512205 37 (A1)--V 0.506836 1.900333 38 (B2)--V 0.520440 1.818781 39 (B2)--V 0.666413 1.700554 40 (A1)--V 0.678292 2.663276 41 (B1)--V 0.702317 2.033652 42 (A1)--V 0.728199 1.814767 43 (B2)--V 0.730604 2.253886 44 (A1)--V 0.758427 1.972131 45 (A1)--V 0.771746 2.121886 46 (A2)--V 0.772513 2.082574 47 (B2)--V 0.785764 2.181664 48 (B1)--V 0.786077 2.113955 49 (A1)--V 0.806671 2.525012 50 (B2)--V 0.835863 2.214532 51 (A2)--V 0.837262 2.210024 52 (B1)--V 0.850021 2.234821 53 (B1)--V 0.941491 2.249036 54 (A1)--V 0.983125 2.846958 55 (B2)--V 1.000796 2.768559 56 (A1)--V 1.011609 2.576650 57 (B2)--V 1.040878 2.650932 58 (A1)--V 1.053051 2.713335 59 (A1)--V 1.091119 2.335911 60 (B2)--V 1.091653 2.666477 61 (A1)--V 1.096581 2.641629 62 (B2)--V 1.163259 2.373662 63 (A1)--V 1.242500 2.085092 64 (B1)--V 1.242927 3.550538 65 (B2)--V 1.250131 2.506506 66 (A1)--V 1.291437 2.522193 67 (B2)--V 1.335540 3.093073 68 (A1)--V 1.337644 2.431938 69 (B2)--V 1.390259 2.334039 70 (A2)--V 1.444581 2.383467 71 (A1)--V 1.520792 2.670886 72 (B1)--V 1.590573 2.514068 73 (B2)--V 1.600571 2.531939 74 (B1)--V 1.650465 2.561155 75 (A2)--V 1.658320 2.632777 76 (B1)--V 1.674007 2.643390 77 (A2)--V 1.692716 2.674667 78 (A1)--V 1.795676 2.818268 79 (A1)--V 1.946525 3.058395 80 (B2)--V 1.956113 3.167774 81 (A1)--V 2.010009 2.982120 82 (A1)--V 2.062005 3.155538 83 (A2)--V 2.112175 2.809734 84 (A1)--V 2.117924 3.346277 85 (B2)--V 2.138952 3.454672 86 (A1)--V 2.149476 2.952878 87 (B2)--V 2.159513 3.364402 88 (B1)--V 2.183617 3.102874 89 (A1)--V 2.208665 3.530342 90 (B2)--V 2.265302 3.474648 91 (A1)--V 2.310401 3.492990 92 (A2)--V 2.312829 3.309366 93 (B1)--V 2.396400 3.393671 94 (B2)--V 2.461009 3.597508 95 (B1)--V 2.463501 3.514203 96 (A2)--V 2.477049 3.522923 97 (A1)--V 2.625953 4.036177 98 (B1)--V 2.630728 3.591796 99 (B2)--V 2.732576 3.939777 100 (A1)--V 2.785787 4.394260 101 (A2)--V 2.791908 3.866664 102 (A1)--V 2.865603 4.353497 103 (B2)--V 2.875824 4.433996 104 (A1)--V 2.883034 4.290497 105 (B2)--V 2.950429 4.452705 106 (A1)--V 3.162903 4.648262 107 (B2)--V 3.225765 4.820427 108 (A1)--V 3.520298 5.085694 109 (A1)--V 4.077448 10.298385 110 (A1)--V 4.236373 10.146359 111 (B2)--V 4.288956 10.154246 112 (A1)--V 4.328379 10.121295 113 (B2)--V 4.505032 10.117610 114 (A1)--V 4.564900 10.072338 115 (A1)--V 4.881079 10.408667 Total kinetic energy from orbitals= 3.034946255504D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H5O(-1) Storage needed: 40234 in NPA, 53404 in NBO ( 104856784 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99914 -9.88154 2 C 1 S Val( 2S) 0.97017 -0.00888 3 C 1 S Ryd( 3S) 0.00043 1.26638 4 C 1 S Ryd( 4S) 0.00005 4.28237 5 C 1 px Val( 2p) 1.03597 0.06704 6 C 1 px Ryd( 3p) 0.00092 0.78750 7 C 1 py Val( 2p) 1.13937 0.12330 8 C 1 py Ryd( 3p) 0.00433 1.17111 9 C 1 pz Val( 2p) 1.09769 0.12902 10 C 1 pz Ryd( 3p) 0.00424 0.95175 11 C 1 dxy Ryd( 3d) 0.00032 1.99830 12 C 1 dxz Ryd( 3d) 0.00065 2.06856 13 C 1 dyz Ryd( 3d) 0.00088 2.51672 14 C 1 dx2y2 Ryd( 3d) 0.00057 2.41015 15 C 1 dz2 Ryd( 3d) 0.00051 2.54767 16 C 2 S Cor( 1S) 1.99900 -9.85734 17 C 2 S Val( 2S) 0.98111 0.00411 18 C 2 S Ryd( 3S) 0.00078 1.19670 19 C 2 S Ryd( 4S) 0.00006 4.39888 20 C 2 px Val( 2p) 1.07811 0.08100 21 C 2 px Ryd( 3p) 0.00149 0.81005 22 C 2 py Val( 2p) 1.17118 0.13001 23 C 2 py Ryd( 3p) 0.00432 1.17646 24 C 2 pz Val( 2p) 1.07570 0.14863 25 C 2 pz Ryd( 3p) 0.00533 1.01768 26 C 2 dxy Ryd( 3d) 0.00028 2.02464 27 C 2 dxz Ryd( 3d) 0.00043 2.08542 28 C 2 dyz Ryd( 3d) 0.00081 2.54744 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.45044 30 C 2 dz2 Ryd( 3d) 0.00056 2.58401 31 C 3 S Cor( 1S) 1.99871 -9.90620 32 C 3 S Val( 2S) 0.88991 0.04149 33 C 3 S Ryd( 3S) 0.00057 1.58553 34 C 3 S Ryd( 4S) 0.00006 4.02885 35 C 3 px Val( 2p) 0.91273 0.11382 36 C 3 px Ryd( 3p) 0.00296 0.86206 37 C 3 py Val( 2p) 1.03195 0.18498 38 C 3 py Ryd( 3p) 0.00816 1.09615 39 C 3 pz Val( 2p) 0.85053 0.17389 40 C 3 pz Ryd( 3p) 0.01126 1.12218 41 C 3 dxy Ryd( 3d) 0.00039 2.12654 42 C 3 dxz Ryd( 3d) 0.00189 2.11448 43 C 3 dyz Ryd( 3d) 0.00193 2.63643 44 C 3 dx2y2 Ryd( 3d) 0.00035 2.55369 45 C 3 dz2 Ryd( 3d) 0.00105 2.56819 46 C 4 S Cor( 1S) 1.99900 -9.85734 47 C 4 S Val( 2S) 0.98111 0.00411 48 C 4 S Ryd( 3S) 0.00078 1.19670 49 C 4 S Ryd( 4S) 0.00006 4.39888 50 C 4 px Val( 2p) 1.07811 0.08100 51 C 4 px Ryd( 3p) 0.00149 0.81005 52 C 4 py Val( 2p) 1.17118 0.13001 53 C 4 py Ryd( 3p) 0.00432 1.17646 54 C 4 pz Val( 2p) 1.07570 0.14863 55 C 4 pz Ryd( 3p) 0.00533 1.01768 56 C 4 dxy Ryd( 3d) 0.00028 2.02464 57 C 4 dxz Ryd( 3d) 0.00043 2.08542 58 C 4 dyz Ryd( 3d) 0.00081 2.54744 59 C 4 dx2y2 Ryd( 3d) 0.00063 2.45044 60 C 4 dz2 Ryd( 3d) 0.00056 2.58401 61 C 5 S Cor( 1S) 1.99914 -9.88154 62 C 5 S Val( 2S) 0.97017 -0.00888 63 C 5 S Ryd( 3S) 0.00043 1.26638 64 C 5 S Ryd( 4S) 0.00005 4.28237 65 C 5 px Val( 2p) 1.03597 0.06704 66 C 5 px Ryd( 3p) 0.00092 0.78750 67 C 5 py Val( 2p) 1.13937 0.12330 68 C 5 py Ryd( 3p) 0.00433 1.17111 69 C 5 pz Val( 2p) 1.09769 0.12902 70 C 5 pz Ryd( 3p) 0.00424 0.95175 71 C 5 dxy Ryd( 3d) 0.00032 1.99830 72 C 5 dxz Ryd( 3d) 0.00065 2.06856 73 C 5 dyz Ryd( 3d) 0.00088 2.51672 74 C 5 dx2y2 Ryd( 3d) 0.00057 2.41015 75 C 5 dz2 Ryd( 3d) 0.00051 2.54767 76 C 6 S Cor( 1S) 1.99914 -9.87102 77 C 6 S Val( 2S) 0.95809 -0.00307 78 C 6 S Ryd( 3S) 0.00043 1.35542 79 C 6 S Ryd( 4S) 0.00003 4.19157 80 C 6 px Val( 2p) 1.14780 0.06588 81 C 6 px Ryd( 3p) 0.00223 0.79032 82 C 6 py Val( 2p) 1.06117 0.13191 83 C 6 py Ryd( 3p) 0.00431 0.85287 84 C 6 pz Val( 2p) 1.16476 0.12259 85 C 6 pz Ryd( 3p) 0.00425 1.27629 86 C 6 dxy Ryd( 3d) 0.00050 2.10663 87 C 6 dxz Ryd( 3d) 0.00019 1.96970 88 C 6 dyz Ryd( 3d) 0.00056 2.54135 89 C 6 dx2y2 Ryd( 3d) 0.00041 2.53681 90 C 6 dz2 Ryd( 3d) 0.00093 2.40837 91 H 7 S Val( 1S) 0.80364 0.22789 92 H 7 S Ryd( 2S) 0.00112 0.71790 93 H 8 S Val( 1S) 0.80090 0.22766 94 H 8 S Ryd( 2S) 0.00129 0.71333 95 H 9 S Val( 1S) 0.78345 0.25741 96 H 9 S Ryd( 2S) 0.00226 0.74622 97 O 10 S Cor( 1S) 1.99993 -18.65545 98 O 10 S Val( 2S) 1.82497 -0.62351 99 O 10 S Ryd( 3S) 0.00065 1.88485 100 O 10 S Ryd( 4S) 0.00002 3.71981 101 O 10 px Val( 2p) 1.69357 0.03864 102 O 10 px Ryd( 3p) 0.00052 1.24952 103 O 10 py Val( 2p) 1.94507 0.03035 104 O 10 py Ryd( 3p) 0.00073 1.33303 105 O 10 pz Val( 2p) 1.34416 0.04738 106 O 10 pz Ryd( 3p) 0.00007 1.36036 107 O 10 dxy Ryd( 3d) 0.00000 2.12217 108 O 10 dxz Ryd( 3d) 0.00087 2.22965 109 O 10 dyz Ryd( 3d) 0.00059 2.42793 110 O 10 dx2y2 Ryd( 3d) 0.00001 2.15658 111 O 10 dz2 Ryd( 3d) 0.00100 2.80839 112 H 11 S Val( 1S) 0.78345 0.25741 113 H 11 S Ryd( 2S) 0.00226 0.74622 114 H 12 S Val( 1S) 0.80090 0.22766 115 H 12 S Ryd( 2S) 0.00129 0.71333 WARNING: 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 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.25523 1.99914 4.24320 0.01289 6.25523 C 2 -0.31978 1.99900 4.30610 0.01468 6.31978 C 3 0.28754 1.99871 3.68511 0.02864 5.71246 C 4 -0.31978 1.99900 4.30610 0.01468 6.31978 C 5 -0.25523 1.99914 4.24320 0.01289 6.25523 C 6 -0.34478 1.99914 4.33181 0.01383 6.34478 H 7 0.19524 0.00000 0.80364 0.00112 0.80476 H 8 0.19781 0.00000 0.80090 0.00129 0.80219 H 9 0.21429 0.00000 0.78345 0.00226 0.78571 O 10 -0.81217 1.99993 6.80777 0.00447 8.81217 H 11 0.21429 0.00000 0.78345 0.00226 0.78571 H 12 0.19781 0.00000 0.80090 0.00129 0.80219 ======================================================================= * Total * -1.00000 13.99406 35.89563 0.11031 50.00000 Natural Population -------------------------------------------------------- Core 13.99406 ( 99.9576% of 14) Valence 35.89563 ( 99.7101% of 36) Natural Minimal Basis 49.88969 ( 99.7794% of 50) Natural Rydberg Basis 0.11031 ( 0.2206% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.27)3p( 0.01) C 2 [core]2S( 0.98)2p( 3.32)3p( 0.01) C 3 [core]2S( 0.89)2p( 2.80)3p( 0.02)3d( 0.01) C 4 [core]2S( 0.98)2p( 3.32)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.27)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.37)3p( 0.01) H 7 1S( 0.80) H 8 1S( 0.80) H 9 1S( 0.78) O 10 [core]2S( 1.82)2p( 4.98) H 11 1S( 0.78) H 12 1S( 0.80) 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 47.01409 2.98591 7 13 0 5 3 3 0.48 2(2) 1.90 47.01409 2.98591 7 13 0 5 3 3 0.48 3(1) 1.80 47.01409 2.98591 7 13 0 5 3 3 0.48 4(2) 1.80 47.01409 2.98591 7 13 0 5 3 3 0.48 5(1) 1.70 48.27495 1.72505 7 15 0 3 1 3 0.48 6(2) 1.70 48.37435 1.62565 7 15 0 3 1 3 0.40 7(3) 1.70 48.27495 1.72505 7 15 0 3 1 3 0.48 8(4) 1.70 48.27495 1.72505 7 15 0 3 1 3 0.48 9(5) 1.70 48.37435 1.62565 7 15 0 3 1 3 0.40 10(1) 1.60 48.08915 1.91085 7 14 0 4 1 3 0.40 11(2) 1.60 47.98976 2.01024 7 14 0 4 1 3 0.48 12(3) 1.60 47.98976 2.01024 7 14 0 4 1 3 0.48 13(4) 1.60 48.08915 1.91085 7 14 0 4 1 3 0.40 14(1) 1.50 48.08915 1.91085 7 14 0 4 1 3 0.40 15(2) 1.50 48.47308 1.52692 7 15 0 3 0 3 0.48 16(3) 1.50 48.47308 1.52692 7 15 0 3 0 3 0.48 17(4) 1.50 48.08915 1.91085 7 14 0 4 1 3 0.40 18(5) 1.50 48.47308 1.52692 7 15 0 3 0 3 0.48 19(6) 1.50 48.47308 1.52692 7 15 0 3 0 3 0.48 20(7) 1.50 48.08915 1.91085 7 14 0 4 1 3 0.40 21(8) 1.50 48.47308 1.52692 7 15 0 3 0 3 0.48 22(9) 1.50 48.47308 1.52692 7 15 0 3 0 3 0.48 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 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 -------------------------------------------------------- Core 13.99408 ( 99.958% of 14) Valence Lewis 34.47900 ( 95.775% of 36) ================== ============================ Total Lewis 48.47308 ( 96.946% of 50) ----------------------------------------------------- Valence non-Lewis 1.44660 ( 2.893% of 50) Rydberg non-Lewis 0.08032 ( 0.161% of 50) ================== ============================ Total non-Lewis 1.52692 ( 3.054% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98007) BD ( 1) C 1 - C 2 ( 50.74%) 0.7123* C 1 s( 35.67%)p 1.80( 64.30%)d 0.00( 0.04%) -0.0000 0.5972 -0.0034 0.0018 0.0000 0.0000 0.0226 0.0293 0.8009 0.0145 0.0000 0.0000 -0.0011 -0.0020 0.0191 ( 49.26%) 0.7019* C 2 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) -0.0002 0.5868 -0.0131 0.0012 0.0000 0.0000 0.0217 0.0290 -0.8082 -0.0223 0.0000 0.0000 0.0016 -0.0014 0.0197 2. (1.98205) BD ( 1) C 1 - C 6 ( 50.07%) 0.7076* C 1 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0000 0.5937 -0.0078 0.0008 0.0000 0.0000 -0.6835 -0.0014 -0.4228 -0.0338 0.0000 0.0000 0.0136 -0.0141 -0.0016 ( 49.93%) 0.7066* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0000 0.5948 -0.0067 0.0006 0.0000 0.0000 0.7062 0.0318 0.3818 -0.0144 0.0000 0.0000 0.0142 -0.0135 -0.0005 3. (1.72955) BD ( 2) C 1 - C 6 ( 45.59%) 0.6752* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0054 0.0000 0.0000 0.0000 ( 54.41%) 0.7376* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0208 0.0000 0.0000 0.0000 0.0000 0.0086 0.0117 0.0000 0.0000 0.0000 4. (1.98600) BD ( 1) C 1 - H 12 ( 60.06%) 0.7750* C 1 s( 29.03%)p 2.44( 70.91%)d 0.00( 0.06%) -0.0003 0.5387 0.0090 -0.0024 0.0000 0.0000 0.7286 -0.0066 -0.4221 0.0059 0.0000 0.0000 -0.0189 -0.0163 -0.0027 ( 39.94%) 0.6320* H 12 s(100.00%) 1.0000 0.0016 5. (1.98315) BD ( 1) C 2 - C 3 ( 51.46%) 0.7173* C 2 s( 35.62%)p 1.81( 64.34%)d 0.00( 0.04%) -0.0001 0.5968 -0.0006 0.0025 0.0000 0.0000 -0.6861 0.0055 0.4141 0.0327 0.0000 0.0000 -0.0139 -0.0156 -0.0032 ( 48.54%) 0.6967* C 3 s( 36.68%)p 1.72( 63.26%)d 0.00( 0.06%) -0.0001 0.6057 0.0007 0.0010 0.0000 0.0000 0.7065 0.0209 -0.3639 0.0238 0.0000 0.0000 -0.0201 -0.0122 -0.0017 6. (1.56230) BD ( 2) C 2 - C 3 ( 57.32%) 0.7571* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0196 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0038 0.0000 0.0000 0.0000 ( 42.68%) 0.6533* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0099 -0.0248 0.0000 0.0000 0.0000 7. (1.98287) BD ( 1) C 2 - H 11 ( 60.90%) 0.7804* C 2 s( 29.88%)p 2.34( 70.06%)d 0.00( 0.05%) -0.0003 0.5466 0.0086 -0.0036 0.0000 0.0000 0.7264 -0.0094 0.4157 0.0040 0.0000 0.0000 0.0170 -0.0156 -0.0030 ( 39.10%) 0.6253* H 11 s(100.00%) 1.0000 0.0027 8. (1.98315) BD ( 1) C 3 - C 4 ( 48.54%) 0.6967* C 3 s( 36.68%)p 1.72( 63.26%)d 0.00( 0.06%) -0.0001 0.6057 0.0007 0.0010 0.0000 0.0000 -0.7065 -0.0209 -0.3639 0.0238 0.0000 0.0000 0.0201 -0.0122 -0.0017 ( 51.46%) 0.7173* C 4 s( 35.62%)p 1.81( 64.34%)d 0.00( 0.04%) -0.0001 0.5968 -0.0006 0.0025 0.0000 0.0000 0.6861 -0.0055 0.4141 0.0327 0.0000 0.0000 0.0139 -0.0156 -0.0032 9. (1.98747) BD ( 1) C 3 - O 10 ( 40.76%) 0.6384* C 3 s( 26.39%)p 2.79( 73.52%)d 0.00( 0.09%) 0.0002 -0.5137 0.0017 0.0032 0.0000 0.0000 0.0000 -0.0000 -0.8569 -0.0324 0.0000 0.0000 0.0000 -0.0003 -0.0297 ( 59.24%) 0.7697* O 10 s( 20.30%)p 3.92( 79.62%)d 0.00( 0.08%) -0.0000 -0.4500 0.0216 0.0002 0.0000 0.0000 0.0000 0.0000 0.8923 0.0052 0.0000 0.0000 0.0000 -0.0013 -0.0285 10. (1.98007) BD ( 1) C 4 - C 5 ( 49.26%) 0.7019* C 4 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) -0.0002 0.5868 -0.0131 0.0012 0.0000 0.0000 -0.0217 -0.0290 -0.8082 -0.0223 0.0000 0.0000 -0.0016 -0.0014 0.0197 ( 50.74%) 0.7123* C 5 s( 35.67%)p 1.80( 64.30%)d 0.00( 0.04%) -0.0000 0.5972 -0.0034 0.0018 0.0000 0.0000 -0.0226 -0.0293 0.8009 0.0145 0.0000 0.0000 0.0011 -0.0020 0.0191 11. (1.75911) BD ( 2) C 4 - C 5 ( 51.51%) 0.7177* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0164 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0172 0.0000 0.0000 0.0000 ( 48.49%) 0.6963* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0233 0.0000 0.0000 0.0000 0.0000 0.0043 0.0176 0.0000 0.0000 0.0000 12. (1.98287) BD ( 1) C 4 - H 9 ( 60.90%) 0.7804* C 4 s( 29.88%)p 2.34( 70.06%)d 0.00( 0.05%) -0.0003 0.5466 0.0086 -0.0036 0.0000 0.0000 -0.7264 0.0094 0.4157 0.0040 0.0000 0.0000 -0.0170 -0.0156 -0.0030 ( 39.10%) 0.6253* H 9 s(100.00%) 1.0000 0.0027 13. (1.98205) BD ( 1) C 5 - C 6 ( 50.07%) 0.7076* C 5 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0000 0.5937 -0.0078 0.0008 0.0000 0.0000 0.6835 0.0014 -0.4228 -0.0338 0.0000 0.0000 -0.0136 -0.0141 -0.0016 ( 49.93%) 0.7066* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0000 0.5948 -0.0067 0.0006 0.0000 0.0000 -0.7062 -0.0318 0.3818 -0.0144 0.0000 0.0000 -0.0142 -0.0135 -0.0005 14. (1.98600) BD ( 1) C 5 - H 8 ( 60.06%) 0.7750* C 5 s( 29.03%)p 2.44( 70.91%)d 0.00( 0.06%) 0.0003 -0.5387 -0.0090 0.0024 0.0000 0.0000 0.7286 -0.0066 0.4221 -0.0059 0.0000 0.0000 -0.0189 0.0163 0.0027 ( 39.94%) 0.6320* H 8 s(100.00%) -1.0000 -0.0016 15. (1.98577) BD ( 1) C 6 - H 7 ( 59.89%) 0.7739* C 6 s( 29.20%)p 2.42( 70.74%)d 0.00( 0.06%) 0.0003 -0.5402 -0.0111 0.0010 0.0000 0.0000 -0.0000 -0.0000 0.8411 -0.0060 0.0000 0.0000 -0.0000 0.0006 -0.0243 ( 40.11%) 0.6333* H 7 s(100.00%) -1.0000 -0.0011 16. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 17. (1.99900) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 18. (1.99872) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 19. (1.99900) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 20. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 21. (1.99914) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 22. (1.99993) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 23. (1.98647) LP ( 1) O 10 s( 79.73%)p 0.25( 20.27%)d 0.00( 0.00%) -0.0002 0.8929 0.0065 -0.0000 0.0000 0.0000 0.0000 0.0000 0.4502 0.0013 0.0000 0.0000 0.0000 0.0010 -0.0010 24. (1.94564) LP ( 2) O 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0000 0.0000 25. (1.69442) LP ( 3) O 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0224 0.0000 0.0000 0.0000 26. (0.00433) RY*( 1) C 1 s( 0.53%)p99.99( 92.04%)d13.96( 7.43%) -0.0000 -0.0133 0.0709 0.0110 0.0000 0.0000 0.0216 0.8114 -0.0128 -0.5113 0.0000 0.0000 0.2307 0.0953 0.1093 27. (0.00266) RY*( 2) C 1 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.65%) -0.0000 0.0000 0.0037 0.0005 -0.0000 -0.0000 0.0201 -0.5280 0.0317 -0.8386 -0.0000 -0.0000 -0.0698 0.0568 0.0919 28. (0.00122) RY*( 3) C 1 s( 0.00%)p 1.00( 23.20%)d 3.31( 76.80%) 0.0000 0.0000 0.0000 0.0000 0.0057 -0.4816 0.0000 0.0000 0.0000 0.0000 0.4843 0.7304 0.0000 0.0000 0.0000 29. (0.00031) RY*( 4) C 1 s( 0.00%)p 1.00( 67.24%)d 0.49( 32.76%) 0.0000 0.0000 0.0000 0.0000 0.0139 0.8199 0.0000 0.0000 0.0000 0.0000 -0.0452 0.5705 0.0000 0.0000 0.0000 30. (0.00025) RY*( 5) C 1 s( 96.14%)p 0.00( 0.17%)d 0.04( 3.69%) 0.0000 0.0019 0.9687 0.1513 0.0000 0.0000 -0.0164 -0.0165 0.0020 0.0344 0.0000 0.0000 -0.1893 0.0221 0.0244 31. (0.00009) RY*( 6) C 1 s( 2.33%)p 0.78( 1.82%)d41.22( 95.85%) 32. (0.00004) RY*( 7) C 1 s( 69.99%)p 0.00( 0.00%)d 0.43( 30.01%) 33. (0.00003) RY*( 8) C 1 s( 3.33%)p 2.16( 7.18%)d26.87( 89.49%) 34. (0.00001) RY*( 9) C 1 s( 27.74%)p 0.02( 0.52%)d 2.59( 71.74%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 9.59%)d 9.43( 90.41%) 36. (0.00439) RY*( 1) C 2 s( 5.15%)p17.70( 91.21%)d 0.71( 3.64%) -0.0000 -0.0139 0.2243 0.0320 0.0000 0.0000 0.0236 0.6062 -0.0114 0.7375 0.0000 0.0000 -0.1831 0.0452 0.0282 37. (0.00333) RY*( 2) C 2 s( 1.90%)p50.42( 95.56%)d 1.34( 2.54%) 0.0000 0.0056 0.1368 0.0148 -0.0000 -0.0000 0.0007 -0.7553 -0.0421 0.6191 -0.0000 -0.0000 0.1547 -0.0372 -0.0112 38. (0.00091) RY*( 3) C 2 s( 0.00%)p 1.00( 98.11%)d 0.02( 1.89%) 0.0000 0.0000 0.0000 0.0000 0.0183 0.9903 0.0000 0.0000 0.0000 0.0000 -0.0370 -0.1324 0.0000 0.0000 0.0000 39. (0.00048) RY*( 4) C 2 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0918 0.0000 0.0000 0.0000 0.0000 -0.5397 0.8368 0.0000 0.0000 0.0000 40. (0.00046) RY*( 5) C 2 s( 53.78%)p 0.07( 3.57%)d 0.79( 42.65%) 0.0000 0.0007 0.7314 0.0536 0.0000 0.0000 -0.0128 0.0645 -0.0159 -0.1763 0.0000 0.0000 0.2509 -0.3184 -0.5121 41. (0.00009) RY*( 6) C 2 s( 23.47%)p 0.07( 1.69%)d 3.19( 74.84%) 42. (0.00004) RY*( 7) C 2 s( 66.00%)p 0.02( 1.07%)d 0.50( 32.92%) 43. (0.00003) RY*( 8) C 2 s( 0.00%)p 1.00( 1.07%)d92.12( 98.93%) 44. (0.00001) RY*( 9) C 2 s( 38.07%)p 0.03( 1.04%)d 1.60( 60.89%) 45. (0.00002) RY*(10) C 2 s( 11.68%)p 0.51( 5.96%)d 7.05( 82.37%) 46. (0.00928) RY*( 1) C 3 s( 0.55%)p99.99( 96.00%)d 6.34( 3.46%) -0.0000 -0.0432 -0.0357 0.0481 0.0000 0.0000 0.0000 0.0000 -0.0049 0.9798 0.0000 0.0000 -0.0000 -0.0568 -0.1771 47. (0.00832) RY*( 2) C 3 s( 0.00%)p 1.00( 94.44%)d 0.06( 5.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.9711 -0.0000 0.0000 0.0000 0.0000 -0.2359 -0.0000 -0.0000 48. (0.00436) RY*( 3) C 3 s( 0.00%)p 1.00( 52.76%)d 0.90( 47.24%) 0.0000 0.0000 0.0000 0.0000 -0.0069 0.7263 0.0000 0.0000 0.0000 0.0000 0.0548 -0.6852 0.0000 0.0000 0.0000 49. (0.00096) RY*( 4) C 3 s( 0.00%)p 1.00( 5.64%)d16.72( 94.36%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0206 0.2367 0.0000 0.0000 0.0000 0.0000 0.9714 0.0000 0.0000 50. (0.00064) RY*( 5) C 3 s( 86.45%)p 0.00( 0.14%)d 0.16( 13.41%) -0.0000 0.0035 0.9295 0.0214 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0355 0.0000 0.0000 -0.0000 -0.1690 -0.3249 51. (0.00047) RY*( 6) C 3 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.0364 0.0000 0.0000 0.0000 0.0000 0.9984 0.0414 0.0000 0.0000 0.0000 52. (0.00010) RY*( 7) C 3 s( 13.82%)p 0.24( 3.34%)d 5.99( 82.84%) 0.0000 -0.0142 0.3626 0.0806 0.0000 0.0000 -0.0000 0.0000 -0.0265 0.1807 0.0000 0.0000 -0.0000 0.3461 0.8418 53. (0.00005) RY*( 8) C 3 s( 56.48%)p 0.01( 0.32%)d 0.76( 43.20%) 54. (0.00000) RY*( 9) C 3 s( 42.95%)p 0.00( 0.08%)d 1.33( 56.96%) 55. (0.00001) RY*(10) C 3 s( 0.00%)p 1.00( 47.17%)d 1.12( 52.83%) 56. (0.00439) RY*( 1) C 4 s( 5.15%)p17.70( 91.21%)d 0.71( 3.64%) 0.0000 -0.0139 0.2243 0.0320 0.0000 0.0000 -0.0236 -0.6062 -0.0114 0.7375 0.0000 0.0000 0.1831 0.0452 0.0282 57. (0.00333) RY*( 2) C 4 s( 1.90%)p50.42( 95.56%)d 1.34( 2.54%) 0.0000 0.0056 0.1368 0.0148 0.0000 0.0000 -0.0007 0.7553 -0.0421 0.6191 0.0000 0.0000 -0.1547 -0.0372 -0.0112 58. (0.00098) RY*( 3) C 4 s( 0.00%)p 1.00( 92.30%)d 0.08( 7.70%) 0.0000 0.0000 0.0000 0.0000 0.0115 0.9607 0.0000 0.0000 0.0000 0.0000 -0.0531 -0.2723 0.0000 0.0000 0.0000 59. (0.00046) RY*( 4) C 4 s( 53.78%)p 0.07( 3.57%)d 0.79( 42.65%) -0.0000 0.0007 0.7314 0.0536 0.0000 0.0000 0.0128 -0.0645 -0.0159 -0.1763 0.0000 0.0000 -0.2509 -0.3184 -0.5121 60. (0.00044) RY*( 5) C 4 s( 0.00%)p 1.00( 6.64%)d14.06( 93.36%) 0.0000 0.0000 0.0000 0.0000 0.0135 0.2573 0.0000 0.0000 0.0000 0.0000 0.5360 0.8039 0.0000 0.0000 0.0000 61. (0.00009) RY*( 6) C 4 s( 23.47%)p 0.07( 1.69%)d 3.19( 74.84%) 62. (0.00004) RY*( 7) C 4 s( 66.00%)p 0.02( 1.07%)d 0.50( 32.92%) 63. (0.00003) RY*( 8) C 4 s( 0.00%)p 1.00( 1.09%)d90.48( 98.91%) 64. (0.00001) RY*( 9) C 4 s( 38.07%)p 0.03( 1.04%)d 1.60( 60.89%) 65. (0.00002) RY*(10) C 4 s( 11.68%)p 0.51( 5.96%)d 7.05( 82.37%) 66. (0.00433) RY*( 1) C 5 s( 0.53%)p99.99( 92.04%)d13.96( 7.43%) -0.0000 -0.0133 0.0709 0.0110 -0.0000 -0.0000 -0.0216 -0.8114 -0.0128 -0.5113 -0.0000 -0.0000 -0.2307 0.0953 0.1093 67. (0.00266) RY*( 2) C 5 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.65%) -0.0000 0.0000 0.0037 0.0005 -0.0000 -0.0000 -0.0201 0.5280 0.0317 -0.8386 -0.0000 -0.0000 0.0698 0.0568 0.0919 68. (0.00107) RY*( 3) C 5 s( 0.00%)p 1.00( 18.31%)d 4.46( 81.69%) 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.4274 0.0000 0.0000 0.0000 0.0000 -0.4788 0.7666 0.0000 0.0000 0.0000 69. (0.00033) RY*( 4) C 5 s( 0.00%)p 1.00( 72.25%)d 0.38( 27.75%) 0.0000 0.0000 0.0000 0.0000 0.0103 0.8500 0.0000 0.0000 0.0000 0.0000 0.0755 0.5213 0.0000 0.0000 0.0000 70. (0.00025) RY*( 5) C 5 s( 96.14%)p 0.00( 0.17%)d 0.04( 3.69%) 0.0000 0.0019 0.9687 0.1513 0.0000 0.0000 0.0164 0.0165 0.0020 0.0344 0.0000 0.0000 0.1893 0.0221 0.0244 71. (0.00009) RY*( 6) C 5 s( 2.33%)p 0.78( 1.82%)d41.22( 95.85%) 72. (0.00004) RY*( 7) C 5 s( 69.99%)p 0.00( 0.00%)d 0.43( 30.01%) 73. (0.00003) RY*( 8) C 5 s( 3.33%)p 2.16( 7.18%)d26.87( 89.49%) 74. (0.00001) RY*( 9) C 5 s( 27.74%)p 0.02( 0.52%)d 2.59( 71.74%) 75. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 9.47%)d 9.56( 90.53%) 76. (0.00429) RY*( 1) C 6 s( 0.23%)p99.99( 92.43%)d32.38( 7.35%) 0.0000 -0.0119 0.0452 0.0091 -0.0000 -0.0000 -0.0000 -0.0000 -0.0210 -0.9612 -0.0000 -0.0000 -0.0000 -0.1104 -0.2476 77. (0.00245) RY*( 2) C 6 s( 0.00%)p 1.00( 98.03%)d 0.02( 1.97%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0417 0.9892 -0.0000 0.0000 0.0000 0.0000 -0.1402 0.0000 0.0000 78. (0.00147) RY*( 3) C 6 s( 0.00%)p 1.00( 93.91%)d 0.06( 6.09%) 0.0000 0.0000 0.0000 0.0000 0.0168 0.9689 0.0000 0.0000 0.0000 0.0000 0.0845 0.2318 0.0000 0.0000 0.0000 79. (0.00057) RY*( 4) C 6 s( 0.00%)p 1.00( 0.68%)d99.99( 99.32%) 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0821 0.0000 0.0000 0.0000 0.0000 0.9964 -0.0190 0.0000 0.0000 0.0000 80. (0.00020) RY*( 5) C 6 s( 97.25%)p 0.00( 0.03%)d 0.03( 2.72%) -0.0000 0.0024 0.9809 0.1019 0.0000 0.0000 0.0000 0.0000 0.0177 0.0032 0.0000 0.0000 0.0000 0.1164 0.1168 81. (0.00009) RY*( 6) C 6 s( 0.00%)p 1.00( 2.01%)d48.84( 97.99%) 82. (0.00004) RY*( 7) C 6 s( 57.15%)p 0.00( 0.00%)d 0.75( 42.84%) 83. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 5.42%)d17.44( 94.58%) 84. (0.00001) RY*( 9) C 6 s( 39.03%)p 0.02( 0.89%)d 1.54( 60.08%) 85. (0.00001) RY*(10) C 6 s( 6.38%)p 1.05( 6.70%)d13.62( 86.91%) 86. (0.00112) RY*( 1) H 7 s(100.00%) -0.0011 1.0000 87. (0.00129) RY*( 1) H 8 s(100.00%) -0.0016 1.0000 88. (0.00227) RY*( 1) H 9 s(100.00%) -0.0027 1.0000 89. (0.00076) RY*( 1) O 10 s( 0.00%)p 1.00( 92.58%)d 0.08( 7.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.9622 0.0000 0.0000 0.0000 0.0000 -0.2724 0.0000 0.0000 90. (0.00054) RY*( 2) O 10 s( 0.00%)p 1.00( 95.99%)d 0.04( 4.01%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.9797 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2003 0.0000 0.0000 0.0000 91. (0.00006) RY*( 3) O 10 s( 32.39%)p 1.41( 45.70%)d 0.68( 21.91%) 92. (0.00001) RY*( 4) O 10 s( 61.68%)p 0.00( 0.06%)d 0.62( 38.26%) 93. (0.00002) RY*( 5) O 10 s( 23.08%)p 2.32( 53.56%)d 1.01( 23.36%) 94. (0.00000) RY*( 6) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.00000) RY*( 7) O 10 s( 0.00%)p 1.00( 4.06%)d23.61( 95.94%) 96. (0.00001) RY*( 8) O 10 s( 0.00%)p 1.00( 7.45%)d12.42( 92.55%) 97. (0.00000) RY*( 9) O 10 s( 11.17%)p 0.03( 0.32%)d 7.93( 88.51%) 98. (0.00001) RY*(10) O 10 s( 71.65%)p 0.01( 0.47%)d 0.39( 27.88%) 99. (0.00227) RY*( 1) H 11 s(100.00%) -0.0027 1.0000 100. (0.00129) RY*( 1) H 12 s(100.00%) -0.0016 1.0000 101. (0.01738) BD*( 1) C 1 - C 2 ( 49.26%) 0.7019* C 1 s( 35.67%)p 1.80( 64.30%)d 0.00( 0.04%) 0.0000 -0.5972 0.0034 -0.0018 -0.0000 -0.0000 -0.0226 -0.0293 -0.8009 -0.0145 -0.0000 -0.0000 0.0011 0.0020 -0.0191 ( 50.74%) -0.7123* C 2 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0002 -0.5868 0.0131 -0.0012 -0.0000 -0.0000 -0.0217 -0.0290 0.8082 0.0223 -0.0000 -0.0000 -0.0016 0.0014 -0.0197 102. (0.01460) BD*( 1) C 1 - C 6 ( 49.93%) 0.7066* C 1 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) 0.0000 -0.5937 0.0078 -0.0008 -0.0000 -0.0000 0.6835 0.0014 0.4228 0.0338 -0.0000 -0.0000 -0.0136 0.0141 0.0016 ( 50.07%) -0.7076* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0000 -0.5948 0.0067 -0.0006 -0.0000 -0.0000 -0.7062 -0.0318 -0.3818 0.0144 -0.0000 -0.0000 -0.0142 0.0135 0.0005 103. (0.45544) BD*( 2) C 1 - C 6 ( 54.41%) 0.7376* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0141 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0054 0.0000 0.0000 0.0000 ( 45.59%) -0.6752* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0208 0.0000 0.0000 0.0000 0.0000 0.0086 0.0117 0.0000 0.0000 0.0000 104. (0.01276) BD*( 1) C 1 - H 12 ( 39.94%) 0.6320* C 1 s( 29.03%)p 2.44( 70.91%)d 0.00( 0.06%) 0.0003 -0.5387 -0.0090 0.0024 -0.0000 -0.0000 -0.7286 0.0066 0.4221 -0.0059 -0.0000 -0.0000 0.0189 0.0163 0.0027 ( 60.06%) -0.7750* H 12 s(100.00%) -1.0000 -0.0016 105. (0.03018) BD*( 1) C 2 - C 3 ( 48.54%) 0.6967* C 2 s( 35.62%)p 1.81( 64.34%)d 0.00( 0.04%) 0.0001 -0.5968 0.0006 -0.0025 -0.0000 -0.0000 0.6861 -0.0055 -0.4141 -0.0327 -0.0000 -0.0000 0.0139 0.0156 0.0032 ( 51.46%) -0.7173* C 3 s( 36.68%)p 1.72( 63.26%)d 0.00( 0.06%) 0.0001 -0.6057 -0.0007 -0.0010 -0.0000 -0.0000 -0.7065 -0.0209 0.3639 -0.0238 -0.0000 -0.0000 0.0201 0.0122 0.0017 106. (0.42973) BD*( 2) C 2 - C 3 ( 42.68%) 0.6533* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0196 -0.0000 -0.0000 -0.0000 -0.0000 0.0162 0.0038 -0.0000 -0.0000 -0.0000 ( 57.32%) -0.7571* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 0.0146 -0.0000 -0.0000 -0.0000 -0.0000 -0.0099 0.0248 -0.0000 -0.0000 -0.0000 107. (0.01329) BD*( 1) C 2 - H 11 ( 39.10%) 0.6253* C 2 s( 29.88%)p 2.34( 70.06%)d 0.00( 0.05%) 0.0003 -0.5466 -0.0086 0.0036 -0.0000 -0.0000 -0.7264 0.0094 -0.4157 -0.0040 -0.0000 -0.0000 -0.0170 0.0156 0.0030 ( 60.90%) -0.7804* H 11 s(100.00%) -1.0000 -0.0027 108. (0.03018) BD*( 1) C 3 - C 4 ( 51.46%) 0.7173* C 3 s( 36.68%)p 1.72( 63.26%)d 0.00( 0.06%) -0.0001 0.6057 0.0007 0.0010 0.0000 0.0000 -0.7065 -0.0209 -0.3639 0.0238 0.0000 0.0000 0.0201 -0.0122 -0.0017 ( 48.54%) -0.6967* C 4 s( 35.62%)p 1.81( 64.34%)d 0.00( 0.04%) -0.0001 0.5968 -0.0006 0.0025 0.0000 0.0000 0.6861 -0.0055 0.4141 0.0327 0.0000 0.0000 0.0139 -0.0156 -0.0032 109. (0.01691) BD*( 1) C 3 - O 10 ( 59.24%) 0.7697* C 3 s( 26.39%)p 2.79( 73.52%)d 0.00( 0.09%) 0.0002 -0.5137 0.0017 0.0032 0.0000 0.0000 0.0000 -0.0000 -0.8569 -0.0324 0.0000 0.0000 0.0000 -0.0003 -0.0297 ( 40.76%) -0.6384* O 10 s( 20.30%)p 3.92( 79.62%)d 0.00( 0.08%) -0.0000 -0.4500 0.0216 0.0002 0.0000 0.0000 0.0000 0.0000 0.8923 0.0052 0.0000 0.0000 0.0000 -0.0013 -0.0285 110. (0.01738) BD*( 1) C 4 - C 5 ( 50.74%) 0.7123* C 4 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) -0.0002 0.5868 -0.0131 0.0012 0.0000 0.0000 -0.0217 -0.0290 -0.8082 -0.0223 0.0000 0.0000 -0.0016 -0.0014 0.0197 ( 49.26%) -0.7019* C 5 s( 35.67%)p 1.80( 64.30%)d 0.00( 0.04%) -0.0000 0.5972 -0.0034 0.0018 0.0000 0.0000 -0.0226 -0.0293 0.8009 0.0145 0.0000 0.0000 0.0011 -0.0020 0.0191 111. (0.35620) BD*( 2) C 4 - C 5 ( 48.49%) 0.6963* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0164 -0.0000 -0.0000 -0.0000 -0.0000 -0.0084 0.0172 -0.0000 -0.0000 -0.0000 ( 51.51%) -0.7177* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0233 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 -0.0176 -0.0000 -0.0000 -0.0000 112. (0.01329) BD*( 1) C 4 - H 9 ( 39.10%) 0.6253* C 4 s( 29.88%)p 2.34( 70.06%)d 0.00( 0.05%) 0.0003 -0.5466 -0.0086 0.0036 -0.0000 -0.0000 0.7264 -0.0094 -0.4157 -0.0040 -0.0000 -0.0000 0.0170 0.0156 0.0030 ( 60.90%) -0.7804* H 9 s(100.00%) -1.0000 -0.0027 113. (0.01460) BD*( 1) C 5 - C 6 ( 49.93%) 0.7066* C 5 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) 0.0000 -0.5937 0.0078 -0.0008 -0.0000 -0.0000 -0.6835 -0.0014 0.4228 0.0338 -0.0000 -0.0000 0.0136 0.0141 0.0016 ( 50.07%) -0.7076* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0000 -0.5948 0.0067 -0.0006 -0.0000 -0.0000 0.7062 0.0318 -0.3818 0.0144 -0.0000 -0.0000 0.0142 0.0135 0.0005 114. (0.01276) BD*( 1) C 5 - H 8 ( 39.94%) 0.6320* C 5 s( 29.03%)p 2.44( 70.91%)d 0.00( 0.06%) -0.0003 0.5387 0.0090 -0.0024 -0.0000 -0.0000 -0.7286 0.0066 -0.4221 0.0059 -0.0000 -0.0000 0.0189 -0.0163 -0.0027 ( 60.06%) -0.7750* H 8 s(100.00%) 1.0000 0.0016 115. (0.01193) BD*( 1) C 6 - H 7 ( 40.11%) 0.6333* C 6 s( 29.20%)p 2.42( 70.74%)d 0.00( 0.06%) -0.0003 0.5402 0.0111 -0.0010 -0.0000 -0.0000 0.0000 0.0000 -0.8411 0.0060 -0.0000 -0.0000 0.0000 -0.0006 0.0243 ( 59.89%) -0.7739* H 7 s(100.00%) 1.0000 0.0011 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 0.0 0.0 3.6 90.0 3.6 176.5 90.0 3.5 2. BD ( 1) C 1 - C 6 120.0 270.0 123.7 270.0 3.7 63.5 90.0 3.5 3. BD ( 2) C 1 - C 6 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 60.0 270.0 56.7 270.0 3.3 115.1 90.0 4.9 6. BD ( 2) C 2 - C 3 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 120.0 270.0 115.1 270.0 4.9 56.7 90.0 3.3 10. BD ( 1) C 4 - C 5 180.0 0.0 176.5 270.0 3.5 3.6 270.0 3.6 11. BD ( 2) C 4 - C 5 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 5 - C 6 120.0 90.0 123.7 90.0 3.7 63.5 270.0 3.5 24. LP ( 2) O 10 -- -- 90.0 90.0 -- -- -- -- 25. LP ( 3) O 10 -- -- 90.0 0.0 -- -- -- -- 103. BD*( 2) C 1 - C 6 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 106. BD*( 2) C 2 - C 3 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 111. BD*( 2) C 4 - C 5 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 47. RY*( 2) C 3 2.01 1.64 0.051 1. BD ( 1) C 1 - C 2 / 76. RY*( 1) C 6 0.61 1.91 0.031 1. BD ( 1) C 1 - C 2 / 77. RY*( 2) C 6 1.24 1.36 0.037 1. BD ( 1) C 1 - C 2 /102. BD*( 1) C 1 - C 6 2.28 1.21 0.047 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 1 - H 12 0.96 1.11 0.029 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 2 - C 3 1.82 1.23 0.042 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 2 - H 11 0.95 1.13 0.029 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 3 - O 10 2.90 0.99 0.048 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 6 - H 7 2.37 1.11 0.046 2. BD ( 1) C 1 - C 6 / 37. RY*( 2) C 2 1.97 1.46 0.048 2. BD ( 1) C 1 - C 6 / 66. RY*( 1) C 5 0.69 1.91 0.033 2. BD ( 1) C 1 - C 6 / 67. RY*( 2) C 5 1.26 1.37 0.037 2. BD ( 1) C 1 - C 6 /101. BD*( 1) C 1 - C 2 2.21 1.22 0.046 2. BD ( 1) C 1 - C 6 /104. BD*( 1) C 1 - H 12 0.94 1.11 0.029 2. BD ( 1) C 1 - C 6 /107. BD*( 1) C 2 - H 11 2.06 1.14 0.043 2. BD ( 1) C 1 - C 6 /113. BD*( 1) C 5 - C 6 2.30 1.21 0.047 2. BD ( 1) C 1 - C 6 /114. BD*( 1) C 5 - H 8 2.21 1.11 0.044 2. BD ( 1) C 1 - C 6 /115. BD*( 1) C 6 - H 7 1.03 1.11 0.030 3. BD ( 2) C 1 - C 6 / 38. RY*( 3) C 2 1.26 0.89 0.032 3. BD ( 2) C 1 - C 6 / 68. RY*( 3) C 5 0.84 1.93 0.039 3. BD ( 2) C 1 - C 6 /106. BD*( 2) C 2 - C 3 11.72 0.30 0.055 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 4 - C 5 20.41 0.27 0.068 4. BD ( 1) C 1 - H 12 / 36. RY*( 1) C 2 1.03 1.72 0.038 4. BD ( 1) C 1 - H 12 / 76. RY*( 1) C 6 1.04 1.78 0.038 4. BD ( 1) C 1 - H 12 /101. BD*( 1) C 1 - C 2 0.54 1.09 0.022 4. BD ( 1) C 1 - H 12 /102. BD*( 1) C 1 - C 6 0.50 1.08 0.021 4. BD ( 1) C 1 - H 12 /105. BD*( 1) C 2 - C 3 2.88 1.10 0.050 4. BD ( 1) C 1 - H 12 /113. BD*( 1) C 5 - C 6 3.20 1.08 0.052 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.60 1.90 0.030 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 1.37 1.35 0.039 5. BD ( 1) C 2 - C 3 / 56. RY*( 1) C 4 1.11 1.85 0.041 5. BD ( 1) C 2 - C 3 /101. BD*( 1) C 1 - C 2 2.08 1.21 0.045 5. BD ( 1) C 2 - C 3 /104. BD*( 1) C 1 - H 12 2.38 1.10 0.046 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 2 - H 11 1.20 1.12 0.033 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 3 - C 4 1.73 1.22 0.041 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 4 - H 9 2.13 1.12 0.044 6. BD ( 2) C 2 - C 3 / 29. RY*( 4) C 1 1.55 1.22 0.044 6. BD ( 2) C 2 - C 3 / 60. RY*( 5) C 4 0.50 2.07 0.033 6. BD ( 2) C 2 - C 3 / 90. RY*( 2) O 10 0.52 1.31 0.026 6. BD ( 2) C 2 - C 3 /103. BD*( 2) C 1 - C 6 29.33 0.23 0.074 6. BD ( 2) C 2 - C 3 /111. BD*( 2) C 4 - C 5 17.02 0.24 0.059 7. BD ( 1) C 2 - H 11 / 26. RY*( 1) C 1 0.90 1.75 0.036 7. BD ( 1) C 2 - H 11 / 46. RY*( 1) C 3 1.43 1.50 0.041 7. BD ( 1) C 2 - H 11 /102. BD*( 1) C 1 - C 6 3.36 1.05 0.053 7. BD ( 1) C 2 - H 11 /105. BD*( 1) C 2 - C 3 0.88 1.07 0.028 7. BD ( 1) C 2 - H 11 /108. BD*( 1) C 3 - C 4 3.37 1.07 0.054 8. BD ( 1) C 3 - C 4 / 36. RY*( 1) C 2 1.11 1.85 0.041 8. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 5 0.60 1.90 0.030 8. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 5 1.37 1.35 0.039 8. BD ( 1) C 3 - C 4 /105. BD*( 1) C 2 - C 3 1.73 1.22 0.041 8. BD ( 1) C 3 - C 4 /107. BD*( 1) C 2 - H 11 2.13 1.12 0.044 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 4 - C 5 2.08 1.21 0.045 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 4 - H 9 1.20 1.12 0.033 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 5 - H 8 2.38 1.10 0.046 9. BD ( 1) C 3 - O 10 /101. BD*( 1) C 1 - C 2 2.32 1.16 0.046 9. BD ( 1) C 3 - O 10 /110. BD*( 1) C 4 - C 5 2.32 1.16 0.046 10. BD ( 1) C 4 - C 5 / 47. RY*( 2) C 3 2.01 1.64 0.051 10. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 0.61 1.91 0.031 10. BD ( 1) C 4 - C 5 / 77. RY*( 2) C 6 1.24 1.36 0.037 10. BD ( 1) C 4 - C 5 /108. BD*( 1) C 3 - C 4 1.82 1.23 0.042 10. BD ( 1) C 4 - C 5 /109. BD*( 1) C 3 - O 10 2.90 0.99 0.048 10. BD ( 1) C 4 - C 5 /112. BD*( 1) C 4 - H 9 0.95 1.13 0.029 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 5 - C 6 2.28 1.21 0.047 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 5 - H 8 0.96 1.11 0.029 10. BD ( 1) C 4 - C 5 /115. BD*( 1) C 6 - H 7 2.37 1.11 0.046 11. BD ( 2) C 4 - C 5 / 78. RY*( 3) C 6 1.06 0.91 0.030 11. BD ( 2) C 4 - C 5 /103. BD*( 2) C 1 - C 6 14.87 0.26 0.059 11. BD ( 2) C 4 - C 5 /106. BD*( 2) C 2 - C 3 18.01 0.29 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 4 - C 5 0.57 0.27 0.011 12. BD ( 1) C 4 - H 9 / 46. RY*( 1) C 3 1.43 1.50 0.041 12. BD ( 1) C 4 - H 9 / 66. RY*( 1) C 5 0.90 1.75 0.036 12. BD ( 1) C 4 - H 9 /105. BD*( 1) C 2 - C 3 3.37 1.07 0.054 12. BD ( 1) C 4 - H 9 /108. BD*( 1) C 3 - C 4 0.88 1.07 0.028 12. BD ( 1) C 4 - H 9 /113. BD*( 1) C 5 - C 6 3.36 1.05 0.053 13. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 0.69 1.91 0.033 13. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 1.26 1.37 0.037 13. BD ( 1) C 5 - C 6 / 57. RY*( 2) C 4 1.97 1.46 0.048 13. BD ( 1) C 5 - C 6 /102. BD*( 1) C 1 - C 6 2.30 1.21 0.047 13. BD ( 1) C 5 - C 6 /104. BD*( 1) C 1 - H 12 2.21 1.11 0.044 13. BD ( 1) C 5 - C 6 /110. BD*( 1) C 4 - C 5 2.21 1.22 0.046 13. BD ( 1) C 5 - C 6 /112. BD*( 1) C 4 - H 9 2.06 1.14 0.043 13. BD ( 1) C 5 - C 6 /114. BD*( 1) C 5 - H 8 0.94 1.11 0.029 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 6 - H 7 1.03 1.11 0.030 14. BD ( 1) C 5 - H 8 / 56. RY*( 1) C 4 1.03 1.72 0.038 14. BD ( 1) C 5 - H 8 / 76. RY*( 1) C 6 1.04 1.78 0.038 14. BD ( 1) C 5 - H 8 /102. BD*( 1) C 1 - C 6 3.20 1.08 0.052 14. BD ( 1) C 5 - H 8 /108. BD*( 1) C 3 - C 4 2.88 1.10 0.050 14. BD ( 1) C 5 - H 8 /110. BD*( 1) C 4 - C 5 0.54 1.09 0.022 14. BD ( 1) C 5 - H 8 /113. BD*( 1) C 5 - C 6 0.50 1.08 0.021 15. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 1.09 1.77 0.039 15. BD ( 1) C 6 - H 7 / 66. RY*( 1) C 5 1.09 1.77 0.039 15. BD ( 1) C 6 - H 7 /101. BD*( 1) C 1 - C 2 3.04 1.08 0.051 15. BD ( 1) C 6 - H 7 /102. BD*( 1) C 1 - C 6 0.56 1.07 0.022 15. BD ( 1) C 6 - H 7 /110. BD*( 1) C 4 - C 5 3.04 1.08 0.051 15. BD ( 1) C 6 - H 7 /113. BD*( 1) C 5 - C 6 0.56 1.07 0.022 16. CR ( 1) C 1 / 36. RY*( 1) C 2 1.05 11.25 0.097 16. CR ( 1) C 1 / 37. RY*( 2) C 2 1.06 10.85 0.096 16. CR ( 1) C 1 / 77. RY*( 2) C 6 1.48 10.76 0.113 16. CR ( 1) C 1 /105. BD*( 1) C 2 - C 3 0.60 10.62 0.072 16. CR ( 1) C 1 /107. BD*( 1) C 2 - H 11 0.61 10.53 0.072 16. CR ( 1) C 1 /113. BD*( 1) C 5 - C 6 0.67 10.60 0.075 16. CR ( 1) C 1 /115. BD*( 1) C 6 - H 7 0.69 10.50 0.076 17. CR ( 1) C 2 / 27. RY*( 2) C 1 1.45 10.73 0.111 17. CR ( 1) C 2 / 47. RY*( 2) C 3 2.50 11.01 0.148 17. CR ( 1) C 2 /102. BD*( 1) C 1 - C 6 0.69 10.58 0.077 17. CR ( 1) C 2 /104. BD*( 1) C 1 - H 12 0.70 10.48 0.077 17. CR ( 1) C 2 /108. BD*( 1) C 3 - C 4 0.82 10.60 0.084 17. CR ( 1) C 2 /109. BD*( 1) C 3 - O 10 0.53 10.36 0.067 18. CR ( 1) C 3 / 37. RY*( 2) C 2 1.37 10.87 0.109 18. CR ( 1) C 3 / 57. RY*( 2) C 4 1.37 10.87 0.109 18. CR ( 1) C 3 /101. BD*( 1) C 1 - C 2 0.71 10.64 0.078 18. CR ( 1) C 3 /105. BD*( 1) C 2 - C 3 0.63 10.65 0.074 18. CR ( 1) C 3 /107. BD*( 1) C 2 - H 11 0.69 10.55 0.076 18. CR ( 1) C 3 /108. BD*( 1) C 3 - C 4 0.63 10.65 0.074 18. CR ( 1) C 3 /109. BD*( 1) C 3 - O 10 2.13 10.41 0.133 18. CR ( 1) C 3 /110. BD*( 1) C 4 - C 5 0.71 10.64 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 4 - H 9 0.69 10.55 0.076 19. CR ( 1) C 4 / 47. RY*( 2) C 3 2.50 11.01 0.148 19. CR ( 1) C 4 / 67. RY*( 2) C 5 1.45 10.73 0.111 19. CR ( 1) C 4 /105. BD*( 1) C 2 - C 3 0.82 10.60 0.084 19. CR ( 1) C 4 /109. BD*( 1) C 3 - O 10 0.53 10.36 0.067 19. CR ( 1) C 4 /113. BD*( 1) C 5 - C 6 0.69 10.58 0.077 19. CR ( 1) C 4 /114. BD*( 1) C 5 - H 8 0.70 10.48 0.077 20. CR ( 1) C 5 / 56. RY*( 1) C 4 1.05 11.25 0.097 20. CR ( 1) C 5 / 57. RY*( 2) C 4 1.06 10.85 0.096 20. CR ( 1) C 5 / 77. RY*( 2) C 6 1.48 10.76 0.113 20. CR ( 1) C 5 /102. BD*( 1) C 1 - C 6 0.67 10.60 0.075 20. CR ( 1) C 5 /108. BD*( 1) C 3 - C 4 0.60 10.62 0.072 20. CR ( 1) C 5 /112. BD*( 1) C 4 - H 9 0.61 10.53 0.072 20. CR ( 1) C 5 /115. BD*( 1) C 6 - H 7 0.69 10.50 0.076 21. CR ( 1) C 6 / 27. RY*( 2) C 1 1.59 10.74 0.117 21. CR ( 1) C 6 / 67. RY*( 2) C 5 1.59 10.74 0.117 21. CR ( 1) C 6 /101. BD*( 1) C 1 - C 2 0.65 10.60 0.075 21. CR ( 1) C 6 /104. BD*( 1) C 1 - H 12 0.68 10.49 0.076 21. CR ( 1) C 6 /110. BD*( 1) C 4 - C 5 0.65 10.60 0.075 21. CR ( 1) C 6 /114. BD*( 1) C 5 - H 8 0.68 10.49 0.076 22. CR ( 1) O 10 / 46. RY*( 1) C 3 1.85 19.82 0.171 23. LP ( 1) O 10 / 46. RY*( 1) C 3 6.12 1.69 0.091 23. LP ( 1) O 10 /105. BD*( 1) C 2 - C 3 1.63 1.27 0.041 23. LP ( 1) O 10 /108. BD*( 1) C 3 - C 4 1.63 1.27 0.041 24. LP ( 2) O 10 / 47. RY*( 2) C 3 0.77 1.12 0.027 24. LP ( 2) O 10 / 49. RY*( 4) C 3 0.58 2.54 0.035 24. LP ( 2) O 10 /101. BD*( 1) C 1 - C 2 0.52 0.70 0.017 24. LP ( 2) O 10 /105. BD*( 1) C 2 - C 3 6.65 0.71 0.062 24. LP ( 2) O 10 /108. BD*( 1) C 3 - C 4 6.65 0.71 0.062 24. LP ( 2) O 10 /110. BD*( 1) C 4 - C 5 0.52 0.70 0.017 25. LP ( 3) O 10 / 48. RY*( 3) C 3 1.43 1.40 0.043 25. LP ( 3) O 10 / 55. RY*( 10) C 3 0.97 1.50 0.037 25. LP ( 3) O 10 /106. BD*( 2) C 2 - C 3 42.09 0.19 0.083 103. BD*( 2) C 1 - C 6 / 28. RY*( 3) C 1 1.15 1.60 0.080 103. BD*( 2) C 1 - C 6 / 29. RY*( 4) C 1 0.65 0.99 0.047 103. BD*( 2) C 1 - C 6 / 38. RY*( 3) C 2 0.56 0.63 0.035 103. BD*( 2) C 1 - C 6 / 78. RY*( 3) C 6 2.73 0.65 0.079 103. BD*( 2) C 1 - C 6 /106. BD*( 2) C 2 - C 3 96.79 0.03 0.076 103. BD*( 2) C 1 - C 6 /111. BD*( 2) C 4 - C 5 289.50 0.01 0.076 106. BD*( 2) C 2 - C 3 / 29. RY*( 4) C 1 0.52 0.95 0.043 106. BD*( 2) C 2 - C 3 / 38. RY*( 3) C 2 1.88 0.60 0.065 106. BD*( 2) C 2 - C 3 / 48. RY*( 3) C 3 1.23 1.21 0.074 111. BD*( 2) C 4 - C 5 / 58. RY*( 3) C 4 2.17 0.70 0.082 111. BD*( 2) C 4 - C 5 / 69. RY*( 4) C 5 2.07 0.91 0.092 111. BD*( 2) C 4 - C 5 /106. BD*( 2) C 2 - C 3 130.46 0.02 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H5O) 1. BD ( 1) C 1 - C 2 1.98007 -0.48618 109(v),115(v),102(g),47(v) 105(g),77(v),104(g),107(g) 76(v) 2. BD ( 1) C 1 - C 6 1.98205 -0.49349 113(g),114(v),101(g),107(v) 37(v),67(v),115(g),104(g) 66(v) 3. BD ( 2) C 1 - C 6 1.72955 -0.06614 111(v),106(v),38(v),68(v) 4. BD ( 1) C 1 - H 12 1.98600 -0.35622 113(v),105(v),76(v),36(v) 101(g) 5. BD ( 1) C 2 - C 3 1.98315 -0.48071 104(v),112(v),101(g),108(g) 27(v),107(g),56(v),26(v) 6. BD ( 2) C 2 - C 3 1.56230 -0.03765 103(v),111(v),29(v),90(v) 60(v) 7. BD ( 1) C 2 - H 11 1.98287 -0.33126 108(v),102(v),46(v),26(v) 105(g) 8. BD ( 1) C 3 - C 4 1.98315 -0.48071 114(v),107(v),110(g),105(g) 67(v),112(g),36(v),66(v) 9. BD ( 1) C 3 - O 10 1.98747 -0.42860 101(v),110(v) 10. BD ( 1) C 4 - C 5 1.98007 -0.48618 109(v),115(v),113(g),47(v) 108(g),77(v),114(g),112(g) 76(v) 11. BD ( 2) C 4 - C 5 1.75911 -0.06137 106(v),103(v),78(v),111(g) 12. BD ( 1) C 4 - H 9 1.98287 -0.33126 105(v),113(v),46(v),66(v) 108(g) 13. BD ( 1) C 5 - C 6 1.98205 -0.49349 102(g),104(v),110(g),112(v) 57(v),27(v),115(g),114(g) 26(v) 14. BD ( 1) C 5 - H 8 1.98600 -0.35622 102(v),108(v),76(v),56(v) 110(g) 15. BD ( 1) C 6 - H 7 1.98577 -0.35082 101(v),110(v),26(v),66(v) 102(g),113(g) 16. CR ( 1) C 1 1.99915 -9.88183 77(v),37(v),36(v),115(v) 113(v),107(v),105(v) 17. CR ( 1) C 2 1.99900 -9.85786 47(v),27(v),108(v),104(v) 102(v),109(v) 18. CR ( 1) C 3 1.99872 -9.90646 109(g),37(v),57(v),101(v) 110(v),107(v),112(v),105(g) 108(g) 19. CR ( 1) C 4 1.99900 -9.85786 47(v),67(v),105(v),114(v) 113(v),109(v) 20. CR ( 1) C 5 1.99915 -9.88183 77(v),57(v),56(v),115(v) 102(v),112(v),108(v) 21. CR ( 1) C 6 1.99914 -9.87138 27(v),67(v),104(v),114(v) 101(v),110(v) 22. CR ( 1) O 10 1.99993 -18.65599 46(v) 23. LP ( 1) O 10 1.98647 -0.52343 46(v),105(v),108(v) 24. LP ( 2) O 10 1.94564 0.03009 105(v),108(v),47(v),49(v) 101(r),110(r) 25. LP ( 3) O 10 1.69442 0.03842 106(v),48(v),55(v) 26. RY*( 1) C 1 0.00433 1.42038 27. RY*( 2) C 1 0.00266 0.87203 28. RY*( 3) C 1 0.00122 1.79486 29. RY*( 4) C 1 0.00031 1.18337 30. RY*( 5) C 1 0.00025 1.21055 31. RY*( 6) C 1 0.00009 2.47741 32. RY*( 7) C 1 0.00004 3.84876 33. RY*( 8) C 1 0.00003 2.39571 34. RY*( 9) C 1 0.00001 2.90487 35. RY*( 10) C 1 0.00001 1.87684 36. RY*( 1) C 2 0.00439 1.36590 37. RY*( 2) C 2 0.00333 0.96480 38. RY*( 3) C 2 0.00091 0.82738 39. RY*( 4) C 2 0.00048 2.11263 40. RY*( 5) C 2 0.00046 1.79333 41. RY*( 6) C 2 0.00009 2.17987 42. RY*( 7) C 2 0.00004 3.70906 43. RY*( 8) C 2 0.00003 1.98159 44. RY*( 9) C 2 0.00001 3.11237 45. RY*( 10) C 2 0.00002 2.22927 46. RY*( 1) C 3 0.00928 1.16722 47. RY*( 2) C 3 0.00832 1.15370 48. RY*( 3) C 3 0.00436 1.44093 49. RY*( 4) C 3 0.00096 2.56885 50. RY*( 5) C 3 0.00064 1.69143 51. RY*( 6) C 3 0.00047 2.12466 52. RY*( 7) C 3 0.00010 2.37415 53. RY*( 8) C 3 0.00005 3.48896 54. RY*( 9) C 3 0.00000 3.13334 55. RY*( 10) C 3 0.00001 1.53849 56. RY*( 1) C 4 0.00439 1.36590 57. RY*( 2) C 4 0.00333 0.96480 58. RY*( 3) C 4 0.00098 0.90465 59. RY*( 4) C 4 0.00046 1.79333 60. RY*( 5) C 4 0.00044 2.03506 61. RY*( 6) C 4 0.00009 2.17987 62. RY*( 7) C 4 0.00004 3.70906 63. RY*( 8) C 4 0.00003 1.98144 64. RY*( 9) C 4 0.00001 3.11237 65. RY*( 10) C 4 0.00002 2.22927 66. RY*( 1) C 5 0.00433 1.42038 67. RY*( 2) C 5 0.00266 0.87203 68. RY*( 3) C 5 0.00107 1.86180 69. RY*( 4) C 5 0.00033 1.11603 70. RY*( 5) C 5 0.00025 1.21055 71. RY*( 6) C 5 0.00009 2.47741 72. RY*( 7) C 5 0.00004 3.84876 73. RY*( 8) C 5 0.00003 2.39571 74. RY*( 9) C 5 0.00001 2.90487 75. RY*( 10) C 5 0.00001 1.87820 76. RY*( 1) C 6 0.00429 1.42067 77. RY*( 2) C 6 0.00245 0.87671 78. RY*( 3) C 6 0.00147 0.84642 79. RY*( 4) C 6 0.00057 2.09748 80. RY*( 5) C 6 0.00020 1.24430 81. RY*( 6) C 6 0.00009 2.50336 82. RY*( 7) C 6 0.00004 3.57384 83. RY*( 8) C 6 0.00000 1.92450 84. RY*( 9) C 6 0.00001 3.11127 85. RY*( 10) C 6 0.00001 2.41466 86. RY*( 1) H 7 0.00112 0.71733 87. RY*( 1) H 8 0.00129 0.71250 88. RY*( 1) H 9 0.00227 0.74475 89. RY*( 1) O 10 0.00076 1.34857 90. RY*( 2) O 10 0.00054 1.27049 91. RY*( 3) O 10 0.00006 2.07820 92. RY*( 4) O 10 0.00001 3.56989 93. RY*( 5) O 10 0.00002 1.97513 94. RY*( 6) O 10 0.00000 2.12217 95. RY*( 7) O 10 0.00000 2.20889 96. RY*( 8) O 10 0.00001 2.41264 97. RY*( 9) O 10 0.00000 2.34118 98. RY*( 10) O 10 0.00001 1.96115 99. RY*( 1) H 11 0.00227 0.74475 100. RY*( 1) H 12 0.00129 0.71250 101. BD*( 1) C 1 - C 2 0.01738 0.72883 102. BD*( 1) C 1 - C 6 0.01460 0.72004 103. BD*( 2) C 1 - C 6 0.45544 0.19660 111(v),106(v),78(g),28(g) 29(g),38(v) 104. BD*( 1) C 1 - H 12 0.01276 0.62063 105. BD*( 1) C 2 - C 3 0.03018 0.74309 106. BD*( 2) C 2 - C 3 0.42973 0.22999 111(v),103(v),38(g),48(g) 29(v) 107. BD*( 1) C 2 - H 11 0.01329 0.64380 108. BD*( 1) C 3 - C 4 0.03018 0.74309 109. BD*( 1) C 3 - O 10 0.01691 0.50203 110. BD*( 1) C 4 - C 5 0.01738 0.72883 111. BD*( 2) C 4 - C 5 0.35620 0.20673 103(v),106(v),58(g),69(g) 112. BD*( 1) C 4 - H 9 0.01329 0.64380 113. BD*( 1) C 5 - C 6 0.01460 0.72004 114. BD*( 1) C 5 - H 8 0.01276 0.62063 115. BD*( 1) C 6 - H 7 0.01193 0.62043 ------------------------------- Total Lewis 48.47308 ( 96.9462%) Valence non-Lewis 1.44660 ( 2.8932%) Rydberg non-Lewis 0.08032 ( 0.1606%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C6H5O1(1-)\AVANAARTSEN\03-Mar- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\C6H5O(-1)\\-1,1\C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120., 1,0.00000209,0\C,4,1.4245,3,120.,2,-0.00000085,0\C,1,1.4245,2,120.,3,- 0.00000209,0\H,6,1.09,1,120.,2,180.,0\H,5,1.09,4,120.,3,-179.9999988,0 \H,4,1.09,3,120.,2,-180.,0\O,3,1.5,2,120.,1,-180.,0\H,2,1.09,1,120.,6, 180.,0\H,1,1.09,2,120.,3,-180.,0\\Version=ES64L-G16RevB.01\State=1-A1\ HF=-306.8439538\RMSD=5.143e-09\Dipole=0.,0.,-2.25546\Quadrupole=6.1225 911,4.2366742,-10.3592653,0.,0.,0.0000002\PG=C02V [C2(H1C1C1O1),SGV(C4 H4)]\\@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 16:55:28 2019.