Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556248/Gau-21358.inp" -scrdir="/scratch/webmo-13362/556248/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21359. 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 23-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=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; ------ C4H2O3 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 O 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.33538 B2 1.49135 B3 1.3938 B4 1.49135 B5 1.19778 B6 1.19778 B7 1.08222 B8 1.08222 A1 108.14134 A2 107.54727 A3 108.14134 A4 129.74726 A5 129.74726 A6 129.81849 A7 129.81849 D1 0. D2 0. D3 180. D4 180. D5 180. D6 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 1.335382 3 6 0 1.417214 0.000000 1.799731 4 8 0 2.230326 0.000000 0.667691 5 6 0 1.417214 0.000000 -0.464349 6 8 0 1.858262 0.000000 -1.577973 7 8 0 1.858262 0.000000 2.913355 8 1 0 -0.831232 0.000000 2.028393 9 1 0 -0.831232 0.000000 -0.693011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335382 0.000000 3 C 2.290748 1.491347 0.000000 4 O 2.328125 2.328125 1.393795 0.000000 5 C 1.491347 2.290748 2.264080 1.393795 0.000000 6 O 2.437855 3.455543 3.406377 2.276277 1.197782 7 O 3.455543 2.437855 1.197782 2.276277 3.406377 8 H 2.192105 1.082225 2.260043 3.350320 3.356974 9 H 1.082225 2.192105 3.356974 3.350320 2.260043 6 7 8 9 6 O 0.000000 7 O 4.491328 0.000000 8 H 4.498806 2.831349 0.000000 9 H 2.831349 4.498806 2.721404 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 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 -0.667691 -1.258378 2 6 0 0.000000 0.667691 -1.258378 3 6 0 -0.000000 1.132040 0.158836 4 8 0 0.000000 0.000000 0.971948 5 6 0 -0.000000 -1.132040 0.158836 6 8 0 0.000000 -2.245664 0.599884 7 8 0 0.000000 2.245664 0.599884 8 1 0 -0.000000 1.360702 -2.089610 9 1 0 -0.000000 -1.360702 -2.089610 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8425180 2.4472050 1.8025343 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 0.5484671660D+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 **** 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 0.5484671660D+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 **** 7 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 **** 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 **** There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3519633406 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 109 RedAO= T EigKep= 1.17D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 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 (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=29206730. 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) = -379.289535306 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.22790 -19.18059 -19.18059 -10.35456 -10.35454 Alpha occ. eigenvalues -- -10.25822 -10.25735 -1.15246 -1.08985 -1.05185 Alpha occ. eigenvalues -- -0.85819 -0.70969 -0.64284 -0.60602 -0.52414 Alpha occ. eigenvalues -- -0.50821 -0.48820 -0.47200 -0.45192 -0.42645 Alpha occ. eigenvalues -- -0.42007 -0.34700 -0.33141 -0.32676 -0.29928 Alpha virt. eigenvalues -- -0.11708 0.02375 0.05104 0.08977 0.12217 Alpha virt. eigenvalues -- 0.14141 0.18414 0.21122 0.27816 0.29612 Alpha virt. eigenvalues -- 0.38962 0.39421 0.46756 0.48049 0.49207 Alpha virt. eigenvalues -- 0.55424 0.55908 0.58273 0.59881 0.62344 Alpha virt. eigenvalues -- 0.63888 0.64856 0.74309 0.75740 0.79813 Alpha virt. eigenvalues -- 0.80602 0.84900 0.89712 0.92559 0.95140 Alpha virt. eigenvalues -- 0.96294 0.99205 1.01924 1.02255 1.07475 Alpha virt. eigenvalues -- 1.12102 1.12776 1.29048 1.31574 1.34277 Alpha virt. eigenvalues -- 1.35579 1.41024 1.46620 1.49172 1.50479 Alpha virt. eigenvalues -- 1.59359 1.70035 1.73199 1.73922 1.76521 Alpha virt. eigenvalues -- 1.76956 1.77833 1.78243 1.79948 1.90519 Alpha virt. eigenvalues -- 1.92706 1.97055 2.03895 2.05349 2.10207 Alpha virt. eigenvalues -- 2.22301 2.24753 2.27966 2.30506 2.49418 Alpha virt. eigenvalues -- 2.50501 2.59193 2.61037 2.61883 2.66436 Alpha virt. eigenvalues -- 2.73557 2.79876 2.90847 2.95316 3.00333 Alpha virt. eigenvalues -- 3.12278 3.20096 3.93497 3.97145 4.07771 Alpha virt. eigenvalues -- 4.31362 4.33413 4.42571 4.78288 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.22790 -19.18059 -19.18059 -10.35456 -10.35454 1 1 C 1S 0.00000 0.00000 0.00001 -0.00085 0.00089 2 2S 0.00012 -0.00002 0.00008 0.00026 -0.00020 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00006 0.00000 0.00007 -0.00005 0.00005 5 2PZ -0.00003 -0.00002 0.00002 0.00010 -0.00023 6 3S -0.00075 -0.00319 -0.00028 -0.01173 0.00247 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00065 -0.00184 -0.00077 -0.00292 -0.00017 9 3PZ 0.00001 -0.00095 -0.00069 -0.00499 0.00116 10 4XX 0.00001 -0.00001 0.00003 0.00015 -0.00015 11 4YY -0.00004 -0.00003 -0.00002 0.00021 -0.00008 12 4ZZ -0.00012 0.00008 0.00004 0.00037 -0.00035 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 0.00003 -0.00003 -0.00004 0.00012 16 2 C 1S 0.00000 -0.00000 0.00001 0.00085 0.00089 17 2S 0.00012 0.00002 0.00008 -0.00026 -0.00020 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00006 0.00000 -0.00007 -0.00005 -0.00005 20 2PZ -0.00003 0.00002 0.00002 -0.00010 -0.00023 21 3S -0.00075 0.00319 -0.00028 0.01173 0.00247 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00065 -0.00184 0.00077 -0.00292 0.00017 24 3PZ 0.00001 0.00095 -0.00069 0.00499 0.00116 25 4XX 0.00001 0.00001 0.00003 -0.00015 -0.00015 26 4YY -0.00004 0.00003 -0.00002 -0.00021 -0.00008 27 4ZZ -0.00012 -0.00008 0.00004 -0.00037 -0.00035 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00003 0.00003 -0.00004 -0.00012 31 3 C 1S -0.00000 0.00009 -0.00001 0.70231 0.70206 32 2S 0.00024 0.00007 0.00032 0.03522 0.03397 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00028 0.00003 -0.00012 -0.00023 -0.00010 35 2PZ 0.00030 0.00007 -0.00001 0.00062 0.00059 36 3S -0.00167 0.00159 -0.00269 -0.00827 -0.00340 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00125 0.00526 -0.00310 0.00903 0.00118 39 3PZ -0.00165 0.00186 -0.00116 0.00641 0.00221 40 4XX 0.00001 0.00019 -0.00004 -0.00640 -0.00687 41 4YY 0.00010 0.00073 -0.00073 -0.00556 -0.00551 42 4ZZ 0.00013 0.00025 -0.00012 -0.00612 -0.00639 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00013 0.00029 -0.00034 0.00016 0.00021 46 4 O 1S 0.99265 0.00000 0.00007 0.00000 0.00004 47 2S 0.02559 0.00000 0.00011 0.00000 0.00072 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00005 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-0.00000 109 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 106 107 108 109 106 8 H 1S 0.21153 107 2S 0.09187 0.10620 108 9 H 1S -0.00000 -0.00029 0.21153 109 2S -0.00029 -0.00129 0.09187 0.10620 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71556 3 2PX 0.54584 4 2PY 0.78860 5 2PZ 0.73526 6 3S 0.56875 7 3PX 0.39832 8 3PY 0.17374 9 3PZ 0.23090 10 4XX -0.02416 11 4YY 0.00627 12 4ZZ 0.00858 13 4XY 0.00543 14 4XZ 0.00192 15 4YZ 0.01386 16 2 C 1S 1.99192 17 2S 0.71556 18 2PX 0.54584 19 2PY 0.78860 20 2PZ 0.73526 21 3S 0.56875 22 3PX 0.39832 23 3PY 0.17374 24 3PZ 0.23090 25 4XX -0.02416 26 4YY 0.00627 27 4ZZ 0.00858 28 4XY 0.00543 29 4XZ 0.00192 30 4YZ 0.01386 31 3 C 1S 1.99226 32 2S 0.72912 33 2PX 0.51914 34 2PY 0.70738 35 2PZ 0.71009 36 3S 0.27973 37 3PX 0.28148 38 3PY -0.02509 39 3PZ 0.12158 40 4XX -0.02987 41 4YY 0.02155 42 4ZZ 0.00293 43 4XY 0.02305 44 4XZ 0.00798 45 4YZ 0.04672 46 4 O 1S 1.99234 47 2S 0.90858 48 2PX 1.04979 49 2PY 0.84638 50 2PZ 1.01115 51 3S 1.01653 52 3PX 0.67077 53 3PY 0.39885 54 3PZ 0.55294 55 4XX -0.01324 56 4YY 0.00958 57 4ZZ -0.00662 58 4XY 0.00307 59 4XZ 0.00553 60 4YZ 0.01385 61 5 C 1S 1.99226 62 2S 0.72912 63 2PX 0.51914 64 2PY 0.70738 65 2PZ 0.71009 66 3S 0.27973 67 3PX 0.28148 68 3PY -0.02509 69 3PZ 0.12158 70 4XX -0.02987 71 4YY 0.02155 72 4ZZ 0.00293 73 4XY 0.02305 74 4XZ 0.00798 75 4YZ 0.04672 76 6 O 1S 1.99239 77 2S 0.91145 78 2PX 0.81510 79 2PY 0.95169 80 2PZ 1.09967 81 3S 1.04130 82 3PX 0.52554 83 3PY 0.46329 84 3PZ 0.61798 85 4XX -0.00890 86 4YY -0.00194 87 4ZZ -0.01299 88 4XY 0.00991 89 4XZ 0.00171 90 4YZ 0.00814 91 7 O 1S 1.99239 92 2S 0.91145 93 2PX 0.81510 94 2PY 0.95169 95 2PZ 1.09967 96 3S 1.04130 97 3PX 0.52554 98 3PY 0.46329 99 3PZ 0.61798 100 4XX -0.00890 101 4YY -0.00194 102 4ZZ -0.01299 103 4XY 0.00991 104 4XZ 0.00171 105 4YZ 0.00814 106 8 H 1S 0.52199 107 2S 0.28510 108 9 H 1S 0.52199 109 2S 0.28510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221288 0.464550 -0.028227 -0.097184 0.337160 -0.069336 2 C 0.464550 5.221288 0.337160 -0.097184 -0.028227 0.004180 3 C -0.028227 0.337160 4.302753 0.228971 -0.038041 -0.000109 4 O -0.097184 -0.097184 0.228971 8.316926 0.228971 -0.062865 5 C 0.337160 -0.028227 -0.038041 0.228971 4.302753 0.608671 6 O -0.069336 0.004180 -0.000109 -0.062865 0.608671 7.933910 7 O 0.004180 -0.069336 0.608671 -0.062865 -0.000109 -0.000026 8 H -0.029658 0.357996 -0.027268 0.002361 0.004140 -0.000037 9 H 0.357996 -0.029658 0.004140 0.002361 -0.027268 -0.000041 7 8 9 1 C 0.004180 -0.029658 0.357996 2 C -0.069336 0.357996 -0.029658 3 C 0.608671 -0.027268 0.004140 4 O -0.062865 0.002361 0.002361 5 C -0.000109 0.004140 -0.027268 6 O -0.000026 -0.000037 -0.000041 7 O 7.933910 -0.000041 -0.000037 8 H -0.000041 0.501467 -0.001872 9 H -0.000037 -0.001872 0.501467 Mulliken charges: 1 1 C -0.160769 2 C -0.160769 3 C 0.611950 4 O -0.459492 5 C 0.611950 6 O -0.414347 7 O -0.414347 8 H 0.192912 9 H 0.192912 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032143 2 C 0.032143 3 C 0.611950 4 O -0.459492 5 C 0.611950 6 O -0.414347 7 O -0.414347 Electronic spatial extent (au): = 611.7497 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.0715 Tot= 4.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7063 YY= -46.9561 ZZ= -35.6263 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0566 YY= -7.1932 ZZ= 4.1366 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -4.4522 XYY= -0.0000 XXY= -0.0000 XXZ= 4.2864 XZZ= -0.0000 YZZ= 0.0000 YYZ= -11.1312 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0824 YYYY= -547.8196 ZZZZ= -199.1767 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -80.8996 XXZZ= -43.5480 YYZZ= -108.4985 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.743519633406D+02 E-N=-1.436248161520D+03 KE= 3.759863108124D+02 Symmetry A1 KE= 2.141188972368D+02 Symmetry A2 KE= 3.583581522882D+00 Symmetry B1 KE= 1.062129541158D+01 Symmetry B2 KE= 1.476625366411D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.227902 29.024243 2 (B2)--O -19.180588 29.023986 3 (A1)--O -19.180586 29.026256 4 (B2)--O -10.354558 15.889803 5 (A1)--O -10.354538 15.885470 6 (A1)--O -10.258221 15.871899 7 (B2)--O -10.257350 15.886457 8 (A1)--O -1.152463 2.433021 9 (B2)--O -1.089854 2.711468 10 (A1)--O -1.051846 2.831609 11 (A1)--O -0.858187 1.737610 12 (B2)--O -0.709688 2.034278 13 (B2)--O -0.642839 1.761750 14 (A1)--O -0.606020 1.590922 15 (A1)--O -0.524136 1.790201 16 (B1)--O -0.508211 1.517268 17 (B2)--O -0.488201 1.931863 18 (A1)--O -0.472004 2.169672 19 (B2)--O -0.451922 2.063353 20 (A2)--O -0.426454 1.791791 21 (A1)--O -0.420073 2.355478 22 (B1)--O -0.347003 2.150341 23 (B1)--O -0.331408 1.643039 24 (A1)--O -0.326756 2.343067 25 (B2)--O -0.299278 2.528311 26 (A2)--V -0.117084 1.773679 27 (B1)--V 0.023751 2.319865 28 (A2)--V 0.051044 1.888273 29 (A1)--V 0.089773 1.109416 30 (B2)--V 0.122167 1.329579 31 (A1)--V 0.141415 2.675630 32 (B2)--V 0.184136 1.964492 33 (A1)--V 0.211223 2.226285 34 (B2)--V 0.278163 2.075328 35 (A1)--V 0.296122 1.810694 36 (B2)--V 0.389620 2.204478 37 (B2)--V 0.394211 2.848619 38 (B1)--V 0.467559 1.976925 39 (A1)--V 0.480486 2.033980 40 (A1)--V 0.492066 2.242757 41 (B1)--V 0.554239 1.973664 42 (A2)--V 0.559077 2.097880 43 (B2)--V 0.582726 2.135522 44 (A1)--V 0.598810 2.241048 45 (B2)--V 0.623438 3.348709 46 (A2)--V 0.638876 2.125566 47 (A1)--V 0.648555 3.088334 48 (B2)--V 0.743093 2.356410 49 (A1)--V 0.757404 2.393165 50 (B2)--V 0.798135 2.796122 51 (A1)--V 0.806024 2.396885 52 (B2)--V 0.849001 2.364517 53 (A1)--V 0.897120 2.225002 54 (B1)--V 0.925586 3.549021 55 (A1)--V 0.951401 2.633209 56 (B2)--V 0.962935 2.728060 57 (B1)--V 0.992053 3.371581 58 (A2)--V 1.019241 3.387598 59 (B2)--V 1.022549 2.781795 60 (A1)--V 1.074752 3.055618 61 (B2)--V 1.121025 2.883166 62 (A1)--V 1.127764 2.689116 63 (A2)--V 1.290480 2.466713 64 (B1)--V 1.315738 2.535279 65 (B1)--V 1.342767 2.565700 66 (B2)--V 1.355788 2.649508 67 (A2)--V 1.410243 2.725562 68 (B1)--V 1.466203 2.679931 69 (B2)--V 1.491722 3.101321 70 (A1)--V 1.504793 3.194389 71 (A1)--V 1.593592 2.911218 72 (A1)--V 1.700347 3.466968 73 (B1)--V 1.731988 2.823242 74 (B2)--V 1.739220 3.388697 75 (B2)--V 1.765209 2.952873 76 (A1)--V 1.769559 3.109156 77 (A2)--V 1.778333 2.838700 78 (B2)--V 1.782429 3.084981 79 (A1)--V 1.799477 2.989294 80 (A1)--V 1.905186 3.560195 81 (A1)--V 1.927063 3.243963 82 (B1)--V 1.970549 3.294931 83 (A2)--V 2.038947 3.337054 84 (B2)--V 2.053487 3.912231 85 (A1)--V 2.102072 3.727574 86 (B1)--V 2.223009 3.483856 87 (A2)--V 2.247535 3.534734 88 (B2)--V 2.279661 4.166748 89 (A1)--V 2.305063 3.919789 90 (A2)--V 2.494183 3.799415 91 (B2)--V 2.505011 4.321305 92 (A2)--V 2.591925 3.893450 93 (B2)--V 2.610374 4.439847 94 (A1)--V 2.618834 4.879037 95 (B1)--V 2.664364 3.970533 96 (B2)--V 2.735565 4.855341 97 (A1)--V 2.798763 4.700923 98 (B2)--V 2.908466 4.791982 99 (A1)--V 2.953157 4.980891 100 (B2)--V 3.003326 5.107541 101 (A1)--V 3.122780 5.066069 102 (B2)--V 3.200959 4.998515 103 (A1)--V 3.934971 10.465191 104 (B2)--V 3.971451 9.976506 105 (A1)--V 4.077707 10.505120 106 (A1)--V 4.313619 10.997521 107 (B2)--V 4.334128 10.535006 108 (A1)--V 4.425705 10.934342 109 (B2)--V 4.782876 12.048586 Total kinetic energy from orbitals= 3.759863108124D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556248/Gau-21359.EIn" output file "/scratch/webmo-13362/556248/Gau-21359.EOu" message file "/scratch/webmo-13362/556248/Gau-21359.EMs" fchk file "/scratch/webmo-13362/556248/Gau-21359.EFC" mat. el file "/scratch/webmo-13362/556248/Gau-21359.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556248/Gau-21359.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 32 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 32 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 32 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 85 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 85 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 85 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 96 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 9 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 18 to matrix element file. Write BOND TYPES from file 0 offset 0 length 18 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 9 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 9 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 36 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 9 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 9 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 9 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 9 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 9 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 9 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 9 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 27 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 27 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 5995 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 5995 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 5995 length 5995 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 5995 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 11881 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 17985 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 109 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 11881 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 5995 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 5995 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 5995 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 5995 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: C4H2O3 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.25776 2 C 1 s Val( 2s) 1.03339 -0.18666 3 C 1 s Ryd( 3s) 0.00122 0.99598 4 C 1 s Ryd( 4s) 0.00008 4.15946 5 C 1 px Val( 2p) 0.95144 -0.16805 6 C 1 px Ryd( 3p) 0.00043 0.56041 7 C 1 py Val( 2p) 1.13328 -0.07957 8 C 1 py Ryd( 3p) 0.00324 0.77396 9 C 1 pz Val( 2p) 1.14581 -0.10715 10 C 1 pz Ryd( 3p) 0.00428 0.90800 11 C 1 dxy Ryd( 3d) 0.00084 1.84808 12 C 1 dxz Ryd( 3d) 0.00031 1.75629 13 C 1 dyz Ryd( 3d) 0.00107 2.24340 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.28931 15 C 1 dz2 Ryd( 3d) 0.00112 2.22350 16 C 2 s Cor( 1s) 2.00000 -10.25776 17 C 2 s Val( 2s) 1.03339 -0.18666 18 C 2 s Ryd( 3s) 0.00122 0.99598 19 C 2 s Ryd( 4s) 0.00008 4.15946 20 C 2 px Val( 2p) 0.95144 -0.16805 21 C 2 px Ryd( 3p) 0.00043 0.56041 22 C 2 py Val( 2p) 1.13328 -0.07957 23 C 2 py Ryd( 3p) 0.00324 0.77396 24 C 2 pz Val( 2p) 1.14581 -0.10715 25 C 2 pz Ryd( 3p) 0.00428 0.90800 26 C 2 dxy Ryd( 3d) 0.00084 1.84808 27 C 2 dxz Ryd( 3d) 0.00031 1.75629 28 C 2 dyz Ryd( 3d) 0.00107 2.24340 29 C 2 dx2y2 Ryd( 3d) 0.00081 2.28931 30 C 2 dz2 Ryd( 3d) 0.00112 2.22350 31 C 3 s Cor( 1s) 2.00000 -10.35451 32 C 3 s Val( 2s) 0.79813 -0.14874 33 C 3 s Ryd( 3s) 0.00618 1.24864 34 C 3 s Ryd( 4s) 0.00035 3.42786 35 C 3 px Val( 2p) 0.79374 -0.16393 36 C 3 px Ryd( 3p) 0.00096 0.54975 37 C 3 py Val( 2p) 0.70770 0.02836 38 C 3 py Ryd( 3p) 0.01576 0.77899 39 C 3 pz Val( 2p) 0.87416 -0.04838 40 C 3 pz Ryd( 3p) 0.00937 0.67321 41 C 3 dxy Ryd( 3d) 0.00273 2.11149 42 C 3 dxz Ryd( 3d) 0.00091 1.89263 43 C 3 dyz Ryd( 3d) 0.00366 2.51677 44 C 3 dx2y2 Ryd( 3d) 0.00150 2.46695 45 C 3 dz2 Ryd( 3d) 0.00195 2.34454 46 O 4 s Cor( 1s) 2.00000 -19.22785 47 O 4 s Val( 2s) 1.65926 -0.76768 48 O 4 s Ryd( 3s) 0.00121 1.95171 49 O 4 s Ryd( 4s) 0.00003 3.94926 50 O 4 px Val( 2p) 1.75168 -0.35004 51 O 4 px Ryd( 3p) 0.00073 0.99762 52 O 4 py Val( 2p) 1.39531 -0.32620 53 O 4 py Ryd( 3p) 0.00049 1.46498 54 O 4 pz Val( 2p) 1.72809 -0.36478 55 O 4 pz Ryd( 3p) 0.00136 1.16027 56 O 4 dxy Ryd( 3d) 0.00016 1.87763 57 O 4 dxz Ryd( 3d) 0.00350 1.81738 58 O 4 dyz Ryd( 3d) 0.00394 2.52747 59 O 4 dx2y2 Ryd( 3d) 0.00080 2.17818 60 O 4 dz2 Ryd( 3d) 0.00323 2.00767 61 C 5 s Cor( 1s) 2.00000 -10.35451 62 C 5 s Val( 2s) 0.79813 -0.14874 63 C 5 s Ryd( 3s) 0.00618 1.24864 64 C 5 s Ryd( 4s) 0.00035 3.42786 65 C 5 px Val( 2p) 0.79374 -0.16393 66 C 5 px Ryd( 3p) 0.00096 0.54975 67 C 5 py Val( 2p) 0.70770 0.02836 68 C 5 py Ryd( 3p) 0.01576 0.77899 69 C 5 pz Val( 2p) 0.87416 -0.04838 70 C 5 pz Ryd( 3p) 0.00937 0.67321 71 C 5 dxy Ryd( 3d) 0.00273 2.11149 72 C 5 dxz Ryd( 3d) 0.00091 1.89263 73 C 5 dyz Ryd( 3d) 0.00366 2.51677 74 C 5 dx2y2 Ryd( 3d) 0.00150 2.46695 75 C 5 dz2 Ryd( 3d) 0.00195 2.34454 76 O 6 s Cor( 1s) 2.00000 -19.18047 77 O 6 s Val( 2s) 1.69846 -0.69562 78 O 6 s Ryd( 3s) 0.00099 2.24081 79 O 6 s Ryd( 4s) 0.00004 3.54734 80 O 6 px Val( 2p) 1.36555 -0.27345 81 O 6 px Ryd( 3p) 0.00069 0.99472 82 O 6 py Val( 2p) 1.61875 -0.31147 83 O 6 py Ryd( 3p) 0.00061 1.27407 84 O 6 pz Val( 2p) 1.79776 -0.28907 85 O 6 pz Ryd( 3p) 0.00131 1.16301 86 O 6 dxy Ryd( 3d) 0.00369 1.94616 87 O 6 dxz Ryd( 3d) 0.00068 1.80837 88 O 6 dyz Ryd( 3d) 0.00447 2.25632 89 O 6 dx2y2 Ryd( 3d) 0.00381 2.30078 90 O 6 dz2 Ryd( 3d) 0.00228 1.98307 91 O 7 s Cor( 1s) 2.00000 -19.18047 92 O 7 s Val( 2s) 1.69846 -0.69562 93 O 7 s Ryd( 3s) 0.00099 2.24081 94 O 7 s Ryd( 4s) 0.00004 3.54734 95 O 7 px Val( 2p) 1.36555 -0.27345 96 O 7 px Ryd( 3p) 0.00069 0.99472 97 O 7 py Val( 2p) 1.61875 -0.31147 98 O 7 py Ryd( 3p) 0.00061 1.27407 99 O 7 pz Val( 2p) 1.79776 -0.28907 100 O 7 pz Ryd( 3p) 0.00131 1.16301 101 O 7 dxy Ryd( 3d) 0.00369 1.94616 102 O 7 dxz Ryd( 3d) 0.00068 1.80837 103 O 7 dyz Ryd( 3d) 0.00447 2.25632 104 O 7 dx2y2 Ryd( 3d) 0.00381 2.30078 105 O 7 dz2 Ryd( 3d) 0.00228 1.98307 106 H 8 s Val( 1s) 0.73102 0.07609 107 H 8 s Ryd( 2s) 0.00058 0.51724 108 H 9 s Val( 1s) 0.73102 0.07609 109 H 9 s Ryd( 2s) 0.00058 0.51724 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.27731 2.00000 4.26392 0.01340 6.27731 C 2 -0.27731 2.00000 4.26392 0.01340 6.27731 C 3 0.78288 2.00000 3.17373 0.04339 5.21712 O 4 -0.54977 2.00000 6.53435 0.01543 8.54977 C 5 0.78288 2.00000 3.17373 0.04339 5.21712 O 6 -0.49909 2.00000 6.48052 0.01857 8.49909 O 7 -0.49909 2.00000 6.48052 0.01857 8.49909 H 8 0.26840 0.00000 0.73102 0.00058 0.73160 H 9 0.26840 0.00000 0.73102 0.00058 0.73160 ==================================================================== * Total * 0.00000 13.99998 35.83270 0.16732 50.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9998% of 14) Valence 35.83270 ( 99.5353% of 36) Natural Minimal Basis 49.83268 ( 99.6654% of 50) Natural Rydberg Basis 0.16732 ( 0.3346% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.23)3p( 0.01) C 2 [core]2s( 1.03)2p( 3.23)3p( 0.01) C 3 [core]2s( 0.80)2p( 2.38)3s( 0.01)3p( 0.03)3d( 0.01) O 4 [core]2s( 1.66)2p( 4.88)3d( 0.01) C 5 [core]2s( 0.80)2p( 2.38)3s( 0.01)3p( 0.03)3d( 0.01) O 6 [core]2s( 1.70)2p( 4.78)3d( 0.01) O 7 [core]2s( 1.70)2p( 4.78)3d( 0.01) H 8 1s( 0.73) H 9 1s( 0.73) 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 46.37886 3.62114 7 11 0 7 4 7 2 2 1.88 46.37886 3.62114 7 11 0 7 4 7 3 2 1.86 47.28639 2.71361 7 12 0 6 3 6 4 2 1.82 49.01490 0.98510 7 12 0 6 1 4 5 2 1.75 49.01490 0.98510 7 12 0 6 0 4 6 3 1.82 49.01490 0.98510 7 12 0 6 1 4 7 2 1.82 49.01490 0.98510 7 12 0 6 1 4 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 35.01493 ( 97.264% of 36) ================== ============================= Total Lewis 49.01490 ( 98.030% of 50) ----------------------------------------------------- Valence non-Lewis 0.89063 ( 1.781% of 50) Rydberg non-Lewis 0.09447 ( 0.189% of 50) ================== ============================= Total non-Lewis 0.98510 ( 1.970% 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) O 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) O 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 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.96400) LP ( 1) O 4 s( 43.34%)p 1.31( 56.56%)d 0.00( 0.10%) 0.0000 0.6583 -0.0023 0.0008 0.0000 0.0000 0.0000 0.0000 0.7521 0.0009 0.0000 0.0000 0.0000 -0.0040 -0.0318 9. (1.75510) LP ( 2) O 4 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9990 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0441 0.0000 0.0000 0.0000 10. (1.97795) LP ( 1) O 6 s( 57.64%)p 0.73( 42.30%)d 0.00( 0.06%) 0.0000 0.7592 0.0089 0.0007 0.0000 0.0000 -0.5936 -0.0030 0.2657 0.0003 0.0000 0.0000 0.0148 0.0186 0.0050 11. (1.82924) LP ( 2) O 6 s( 0.08%)p99.99( 99.68%)d 3.04( 0.24%) 0.0000 0.0281 0.0012 0.0002 0.0000 0.0000 -0.3777 -0.0036 -0.9242 -0.0075 0.0000 0.0000 -0.0351 0.0166 0.0301 12. (1.97795) LP ( 1) O 7 s( 57.64%)p 0.73( 42.30%)d 0.00( 0.06%) 0.0000 0.7592 0.0089 0.0007 0.0000 0.0000 0.5936 0.0030 0.2657 0.0003 0.0000 0.0000 -0.0148 0.0186 0.0050 13. (1.82924) LP ( 2) O 7 s( 0.08%)p99.99( 99.68%)d 3.04( 0.24%) 0.0000 0.0281 0.0012 0.0002 0.0000 0.0000 0.3777 0.0036 -0.9242 -0.0075 0.0000 0.0000 0.0351 0.0166 0.0301 14. (1.98290) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 37.38%)p 1.67( 62.54%)d 0.00( 0.08%) 0.0000 0.6111 -0.0204 -0.0031 0.0000 0.0000 0.7856 0.0210 -0.0805 -0.0369 0.0000 0.0000 0.0032 -0.0257 -0.0103 ( 50.00%) 0.7071* C 2 s( 37.38%)p 1.67( 62.54%)d 0.00( 0.08%) 0.0000 0.6111 -0.0204 -0.0031 0.0000 0.0000 -0.7856 -0.0210 -0.0805 -0.0369 0.0000 0.0000 -0.0032 -0.0257 -0.0103 15. (1.86003) BD ( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0289 0.0137 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0134 0.0000 0.0000 0.0000 0.0000 -0.0289 0.0137 0.0000 0.0000 0.0000 16. (1.98300) BD ( 1) C 1- C 5 ( 51.48%) 0.7175* C 1 s( 28.54%)p 2.50( 71.37%)d 0.00( 0.09%) 0.0000 0.5341 0.0114 -0.0001 0.0000 0.0000 -0.3354 -0.0314 0.7747 -0.0130 0.0000 0.0000 -0.0104 -0.0054 0.0270 ( 48.52%) 0.6966* C 5 s( 38.88%)p 1.57( 61.05%)d 0.00( 0.07%) 0.0000 0.6226 0.0329 -0.0051 0.0000 0.0000 0.1755 -0.0326 -0.7607 0.0004 0.0000 0.0000 -0.0161 0.0040 0.0210 17. (1.98394) BD ( 1) C 1- H 9 ( 63.61%) 0.7975* C 1 s( 33.99%)p 1.94( 65.95%)d 0.00( 0.06%) 0.0000 0.5830 0.0033 0.0031 0.0000 0.0000 -0.5175 0.0062 -0.6257 0.0081 0.0000 0.0000 0.0209 -0.0106 0.0092 ( 36.39%) 0.6033* H 9 s(100.00%) 1.0000 0.0024 18. (1.98300) BD ( 1) C 2- C 3 ( 51.48%) 0.7175* C 2 s( 28.54%)p 2.50( 71.37%)d 0.00( 0.09%) 0.0000 0.5341 0.0114 -0.0001 0.0000 0.0000 0.3354 0.0314 0.7747 -0.0130 0.0000 0.0000 0.0104 -0.0054 0.0270 ( 48.52%) 0.6966* C 3 s( 38.88%)p 1.57( 61.05%)d 0.00( 0.07%) 0.0000 0.6226 0.0329 -0.0051 0.0000 0.0000 -0.1755 0.0326 -0.7607 0.0004 0.0000 0.0000 0.0161 0.0040 0.0210 19. (1.98394) BD ( 1) C 2- H 8 ( 63.61%) 0.7975* C 2 s( 33.99%)p 1.94( 65.95%)d 0.00( 0.06%) 0.0000 0.5830 0.0033 0.0031 0.0000 0.0000 0.5175 -0.0062 -0.6257 0.0081 0.0000 0.0000 -0.0209 -0.0106 0.0092 ( 36.39%) 0.6033* H 8 s(100.00%) 1.0000 0.0024 20. (1.98741) BD ( 1) C 3- O 4 ( 30.77%) 0.5547* C 3 s( 25.71%)p 2.88( 74.05%)d 0.01( 0.24%) 0.0000 0.5070 0.0000 0.0061 0.0000 0.0000 -0.6484 0.0007 0.5634 0.0512 0.0000 0.0000 -0.0415 -0.0259 -0.0045 ( 69.23%) 0.8320* O 4 s( 28.30%)p 2.53( 71.51%)d 0.01( 0.19%) 0.0000 0.5320 -0.0017 -0.0008 0.0000 0.0000 0.7062 0.0067 -0.4650 0.0113 0.0000 0.0000 -0.0354 -0.0163 0.0186 21. (1.99716) BD ( 1) C 3- O 7 ( 34.19%) 0.5848* C 3 s( 35.26%)p 1.83( 64.59%)d 0.00( 0.15%) 0.0000 0.5917 -0.0502 0.0055 0.0000 0.0000 0.7374 0.0504 0.3142 0.0301 0.0000 0.0000 0.0265 -0.0237 -0.0139 ( 65.81%) 0.8112* O 7 s( 42.26%)p 1.36( 57.37%)d 0.01( 0.37%) 0.0000 0.6499 -0.0159 -0.0015 0.0000 0.0000 -0.7078 0.0106 -0.2696 0.0024 0.0000 0.0000 0.0363 -0.0443 -0.0204 22. (1.96774) BD ( 2) C 3- O 7 ( 33.75%) 0.5810* C 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0296 0.0000 0.0000 0.0000 0.0000 0.0441 0.0146 0.0000 0.0000 0.0000 ( 66.25%) 0.8139* O 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0521 -0.0217 0.0000 0.0000 0.0000 23. (1.98741) BD ( 1) O 4- C 5 ( 69.23%) 0.8320* O 4 s( 28.30%)p 2.53( 71.51%)d 0.01( 0.19%) 0.0000 0.5320 -0.0017 -0.0008 0.0000 0.0000 -0.7062 -0.0067 -0.4650 0.0113 0.0000 0.0000 0.0354 -0.0163 0.0186 ( 30.77%) 0.5547* C 5 s( 25.71%)p 2.88( 74.05%)d 0.01( 0.24%) 0.0000 0.5070 0.0000 0.0061 0.0000 0.0000 0.6484 -0.0007 0.5634 0.0512 0.0000 0.0000 0.0415 -0.0259 -0.0045 24. (1.99716) BD ( 1) C 5- O 6 ( 34.19%) 0.5848* C 5 s( 35.26%)p 1.83( 64.59%)d 0.00( 0.15%) 0.0000 0.5917 -0.0502 0.0055 0.0000 0.0000 -0.7374 -0.0504 0.3142 0.0301 0.0000 0.0000 -0.0265 -0.0237 -0.0139 ( 65.81%) 0.8112* O 6 s( 42.26%)p 1.36( 57.37%)d 0.01( 0.37%) 0.0000 0.6499 -0.0159 -0.0015 0.0000 0.0000 0.7078 -0.0106 -0.2696 0.0024 0.0000 0.0000 -0.0363 -0.0443 -0.0204 25. (1.96774) BD ( 2) C 5- O 6 ( 33.75%) 0.5810* C 5 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0296 0.0000 0.0000 0.0000 0.0000 -0.0441 0.0146 0.0000 0.0000 0.0000 ( 66.25%) 0.8139* O 6 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0521 -0.0217 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 26. (0.00907) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 37.38%)p 1.67( 62.54%)d 0.00( 0.08%) 0.0000 0.6111 -0.0204 -0.0031 0.0000 0.0000 0.7856 0.0210 -0.0805 -0.0369 0.0000 0.0000 0.0032 -0.0257 -0.0103 ( 50.00%) -0.7071* C 2 s( 37.38%)p 1.67( 62.54%)d 0.00( 0.08%) 0.0000 0.6111 -0.0204 -0.0031 0.0000 0.0000 -0.7856 -0.0210 -0.0805 -0.0369 0.0000 0.0000 -0.0032 -0.0257 -0.0103 27. (0.04497) BD*( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0134 0.0000 0.0000 0.0000 0.0000 0.0289 0.0137 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0134 0.0000 0.0000 0.0000 0.0000 -0.0289 0.0137 0.0000 0.0000 0.0000 28. (0.07169) BD*( 1) C 1- C 5 ( 48.52%) 0.6966* C 1 s( 28.54%)p 2.50( 71.37%)d 0.00( 0.09%) 0.0000 -0.5341 -0.0114 0.0001 0.0000 0.0000 0.3354 0.0314 -0.7747 0.0130 0.0000 0.0000 0.0104 0.0054 -0.0270 ( 51.48%) -0.7175* C 5 s( 38.88%)p 1.57( 61.05%)d 0.00( 0.07%) 0.0000 -0.6226 -0.0329 0.0051 0.0000 0.0000 -0.1755 0.0326 0.7607 -0.0004 0.0000 0.0000 0.0161 -0.0040 -0.0210 29. (0.01412) BD*( 1) C 1- H 9 ( 36.39%) 0.6033* C 1 s( 33.99%)p 1.94( 65.95%)d 0.00( 0.06%) 0.0000 -0.5830 -0.0033 -0.0031 0.0000 0.0000 0.5175 -0.0062 0.6257 -0.0081 0.0000 0.0000 -0.0209 0.0106 -0.0092 ( 63.61%) -0.7975* H 9 s(100.00%) -1.0000 -0.0024 30. (0.07169) BD*( 1) C 2- C 3 ( 48.52%) 0.6966* C 2 s( 28.54%)p 2.50( 71.37%)d 0.00( 0.09%) 0.0000 -0.5341 -0.0114 0.0001 0.0000 0.0000 -0.3354 -0.0314 -0.7747 0.0130 0.0000 0.0000 -0.0104 0.0054 -0.0270 ( 51.48%) -0.7175* C 3 s( 38.88%)p 1.57( 61.05%)d 0.00( 0.07%) 0.0000 -0.6226 -0.0329 0.0051 0.0000 0.0000 0.1755 -0.0326 0.7607 -0.0004 0.0000 0.0000 -0.0161 -0.0040 -0.0210 31. (0.01412) BD*( 1) C 2- H 8 ( 36.39%) 0.6033* C 2 s( 33.99%)p 1.94( 65.95%)d 0.00( 0.06%) 0.0000 -0.5830 -0.0033 -0.0031 0.0000 0.0000 -0.5175 0.0062 0.6257 -0.0081 0.0000 0.0000 0.0209 0.0106 -0.0092 ( 63.61%) -0.7975* H 8 s(100.00%) -1.0000 -0.0024 32. (0.12186) BD*( 1) C 3- O 4 ( 69.23%) 0.8320* C 3 s( 25.71%)p 2.88( 74.05%)d 0.01( 0.24%) 0.0000 0.5070 0.0000 0.0061 0.0000 0.0000 -0.6484 0.0007 0.5634 0.0512 0.0000 0.0000 -0.0415 -0.0259 -0.0045 ( 30.77%) -0.5547* O 4 s( 28.30%)p 2.53( 71.51%)d 0.01( 0.19%) 0.0000 0.5320 -0.0017 -0.0008 0.0000 0.0000 0.7062 0.0067 -0.4650 0.0113 0.0000 0.0000 -0.0354 -0.0163 0.0186 33. (0.01395) BD*( 1) C 3- O 7 ( 65.81%) 0.8112* C 3 s( 35.26%)p 1.83( 64.59%)d 0.00( 0.15%) 0.0000 0.5917 -0.0502 0.0055 0.0000 0.0000 0.7374 0.0504 0.3142 0.0301 0.0000 0.0000 0.0265 -0.0237 -0.0139 ( 34.19%) -0.5848* O 7 s( 42.26%)p 1.36( 57.37%)d 0.01( 0.37%) 0.0000 0.6499 -0.0159 -0.0015 0.0000 0.0000 -0.7078 0.0106 -0.2696 0.0024 0.0000 0.0000 0.0363 -0.0443 -0.0204 34. (0.19666) BD*( 2) C 3- O 7 ( 66.25%) 0.8139* C 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0296 0.0000 0.0000 0.0000 0.0000 0.0441 0.0146 0.0000 0.0000 0.0000 ( 33.75%) -0.5810* O 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0521 -0.0217 0.0000 0.0000 0.0000 35. (0.12186) BD*( 1) O 4- C 5 ( 30.77%) 0.5547* O 4 s( 28.30%)p 2.53( 71.51%)d 0.01( 0.19%) 0.0000 -0.5320 0.0017 0.0008 0.0000 0.0000 0.7062 0.0067 0.4650 -0.0113 0.0000 0.0000 -0.0354 0.0163 -0.0186 ( 69.23%) -0.8320* C 5 s( 25.71%)p 2.88( 74.05%)d 0.01( 0.24%) 0.0000 -0.5070 0.0000 -0.0061 0.0000 0.0000 -0.6484 0.0007 -0.5634 -0.0512 0.0000 0.0000 -0.0415 0.0259 0.0045 36. (0.01395) BD*( 1) C 5- O 6 ( 65.81%) 0.8112* C 5 s( 35.26%)p 1.83( 64.59%)d 0.00( 0.15%) 0.0000 0.5917 -0.0502 0.0055 0.0000 0.0000 -0.7374 -0.0504 0.3142 0.0301 0.0000 0.0000 -0.0265 -0.0237 -0.0139 ( 34.19%) -0.5848* O 6 s( 42.26%)p 1.36( 57.37%)d 0.01( 0.37%) 0.0000 0.6499 -0.0159 -0.0015 0.0000 0.0000 0.7078 -0.0106 -0.2696 0.0024 0.0000 0.0000 -0.0363 -0.0443 -0.0204 37. (0.19666) BD*( 2) C 5- O 6 ( 66.25%) 0.8139* C 5 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0296 0.0000 0.0000 0.0000 0.0000 -0.0441 0.0146 0.0000 0.0000 0.0000 ( 33.75%) -0.5810* O 6 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0521 -0.0217 0.0000 0.0000 0.0000 38. (0.00315) RY ( 1) C 1 s( 3.97%)p21.33( 84.71%)d 2.85( 11.32%) 0.0000 -0.0186 0.1979 -0.0145 0.0000 0.0000 -0.0220 -0.0636 -0.0222 -0.9176 0.0000 0.0000 -0.3356 0.0232 0.0053 39. (0.00181) RY ( 2) C 1 s( 6.91%)p13.29( 91.79%)d 0.19( 1.31%) 0.0000 0.0045 0.2571 0.0544 0.0000 0.0000 0.0347 -0.9461 -0.0316 0.1437 0.0000 0.0000 -0.0611 0.0305 0.0916 40. (0.00048) RY ( 3) C 1 s( 73.94%)p 0.08( 5.99%)d 0.27( 20.06%) 0.0000 0.0041 0.8427 -0.1713 0.0000 0.0000 0.0229 0.2372 0.0025 0.0559 0.0000 0.0000 0.3221 0.1988 0.2396 41. (0.00041) RY ( 4) C 1 s( 0.00%)p 1.00( 61.94%)d 0.61( 38.06%) 0.0000 0.0000 0.0000 0.0000 0.0179 0.7868 0.0000 0.0000 0.0000 0.0000 -0.4543 0.4174 0.0000 0.0000 0.0000 42. (0.00016) RY ( 5) C 1 s( 21.80%)p 0.41( 8.93%)d 3.18( 69.28%) 0.0000 -0.0179 -0.3048 0.3531 0.0000 0.0000 0.0052 -0.0893 0.0011 -0.2851 0.0000 0.0000 0.6193 0.1274 0.5412 43. (0.00006) RY ( 6) C 1 s( 0.00%)p 1.00( 25.38%)d 2.94( 74.62%) 44. (0.00004) RY ( 7) C 1 s( 0.00%)p 1.00( 12.78%)d 6.82( 87.22%) 45. (0.00003) RY ( 8) C 1 s( 72.08%)p 0.03( 1.92%)d 0.36( 25.99%) 46. (0.00002) RY ( 9) C 1 s( 13.12%)p 0.10( 1.29%)d 6.52( 85.58%) 47. (0.00000) RY (10) C 1 s( 8.27%)p 0.67( 5.50%)d10.43( 86.23%) 48. (0.00315) RY ( 1) C 2 s( 3.97%)p21.33( 84.71%)d 2.85( 11.32%) 0.0000 -0.0186 0.1979 -0.0145 0.0000 0.0000 0.0220 0.0636 -0.0222 -0.9176 0.0000 0.0000 0.3356 0.0232 0.0053 49. (0.00181) RY ( 2) C 2 s( 6.91%)p13.29( 91.79%)d 0.19( 1.31%) 0.0000 0.0045 0.2571 0.0544 0.0000 0.0000 -0.0347 0.9461 -0.0316 0.1437 0.0000 0.0000 0.0611 0.0305 0.0916 50. (0.00048) RY ( 3) C 2 s( 73.94%)p 0.08( 5.99%)d 0.27( 20.06%) 0.0000 0.0041 0.8427 -0.1713 0.0000 0.0000 -0.0229 -0.2372 0.0025 0.0559 0.0000 0.0000 -0.3221 0.1988 0.2396 51. (0.00041) RY ( 4) C 2 s( 0.00%)p 1.00( 61.94%)d 0.61( 38.06%) 0.0000 0.0000 0.0000 0.0000 0.0179 0.7868 0.0000 0.0000 0.0000 0.0000 0.4543 0.4174 0.0000 0.0000 0.0000 52. (0.00016) RY ( 5) C 2 s( 21.80%)p 0.41( 8.93%)d 3.18( 69.28%) 0.0000 -0.0179 -0.3048 0.3531 0.0000 0.0000 -0.0052 0.0893 0.0011 -0.2851 0.0000 0.0000 -0.6193 0.1274 0.5412 53. (0.00006) RY ( 6) C 2 s( 0.00%)p 1.00( 25.38%)d 2.94( 74.62%) 54. (0.00004) RY ( 7) C 2 s( 0.00%)p 1.00( 12.78%)d 6.82( 87.22%) 55. (0.00003) RY ( 8) C 2 s( 72.08%)p 0.03( 1.92%)d 0.36( 25.99%) 56. (0.00002) RY ( 9) C 2 s( 13.12%)p 0.10( 1.29%)d 6.52( 85.58%) 57. (0.00000) RY (10) C 2 s( 8.27%)p 0.67( 5.50%)d10.43( 86.23%) 58. (0.01601) RY ( 1) C 3 s( 16.54%)p 5.04( 83.37%)d 0.01( 0.08%) 0.0000 0.0619 0.3944 0.0776 0.0000 0.0000 0.0380 -0.8266 0.0233 -0.3852 0.0000 0.0000 0.0135 -0.0229 0.0116 59. (0.01043) RY ( 2) C 3 s( 2.10%)p30.24( 63.49%)d16.39( 34.41%) 0.0000 0.0162 0.1436 -0.0104 0.0000 0.0000 -0.0268 0.3939 0.0612 -0.6894 0.0000 0.0000 0.3926 0.2777 0.3360 60. (0.00297) RY ( 3) C 3 s( 17.48%)p 1.08( 18.82%)d 3.64( 63.70%) 0.0000 0.0008 0.4135 0.0619 0.0000 0.0000 0.0370 0.3260 0.0027 -0.2838 0.0000 0.0000 -0.7787 -0.1187 -0.1289 61. (0.00287) RY ( 4) C 3 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 0.0000 0.0000 0.0000 0.0000 -0.0422 0.0672 0.0000 0.0000 0.0000 0.0000 0.9968 0.0133 0.0000 0.0000 0.0000 62. (0.00184) RY ( 5) C 3 s( 32.63%)p 0.77( 25.03%)d 1.30( 42.34%) 0.0000 -0.0074 0.5391 -0.1885 0.0000 0.0000 0.0372 0.0040 0.0253 0.4982 0.0000 0.0000 -0.0525 0.4123 0.5007 63. (0.00084) RY ( 6) C 3 s( 0.00%)p 1.00( 4.78%)d19.90( 95.22%) 0.0000 0.0000 0.0000 0.0000 -0.0208 -0.2178 0.0000 0.0000 0.0000 0.0000 0.0008 0.9758 0.0000 0.0000 0.0000 64. (0.00031) RY ( 7) C 3 s( 49.52%)p 0.04( 2.11%)d 0.98( 48.37%) 0.0000 0.0060 -0.4385 0.5504 0.0000 0.0000 0.0063 -0.1380 -0.0155 -0.0425 0.0000 0.0000 -0.3467 0.1155 0.5917 65. (0.00016) RY ( 8) C 3 s( 0.00%)p 1.00( 94.80%)d 0.05( 5.20%) 0.0000 0.0000 0.0000 0.0000 0.0286 0.9732 0.0000 0.0000 0.0000 0.0000 -0.0674 0.2178 0.0000 0.0000 0.0000 66. (0.00008) RY ( 9) C 3 s( 66.84%)p 0.11( 7.35%)d 0.39( 25.81%) 67. (0.00000) RY (10) C 3 s( 15.04%)p 0.01( 0.14%)d 5.64( 84.83%) 68. (0.00137) RY ( 1) O 4 s( 89.41%)p 0.02( 1.83%)d 0.10( 8.77%) 0.0000 0.0055 0.9455 0.0073 0.0000 0.0000 0.0000 0.0000 0.0084 0.1349 0.0000 0.0000 0.0000 0.1914 0.2259 69. (0.00103) RY ( 2) O 4 s( 1.36%)p65.63( 89.33%)d 6.84( 9.31%) 0.0000 -0.0152 -0.0419 0.1078 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9451 0.0000 0.0000 0.0000 -0.1482 -0.2668 70. (0.00073) RY ( 3) O 4 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 -0.0042 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0714 0.0000 0.0000 0.0000 71. (0.00045) RY ( 4) O 4 s( 0.00%)p 1.00( 74.92%)d 0.33( 25.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0169 0.8654 0.0000 0.0000 0.0000 0.0000 0.5008 0.0000 0.0000 72. (0.00016) RY ( 5) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 73. (0.00015) RY ( 6) O 4 s( 0.00%)p 1.00( 25.33%)d 2.95( 74.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0480 -0.5010 0.0000 0.0000 0.0000 0.0000 0.8641 0.0000 0.0000 74. (0.00008) RY ( 7) O 4 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 75. (0.00006) RY ( 8) O 4 s( 17.63%)p 0.39( 6.85%)d 4.28( 75.52%) 76. (0.00001) RY ( 9) O 4 s( 86.26%)p 0.00( 0.06%)d 0.16( 13.68%) 77. (0.00000) RY (10) O 4 s( 5.40%)p 0.39( 2.11%)d17.13( 92.49%) 78. (0.01601) RY ( 1) C 5 s( 16.54%)p 5.04( 83.37%)d 0.01( 0.08%) 0.0000 0.0619 0.3944 0.0776 0.0000 0.0000 -0.0380 0.8266 0.0233 -0.3852 0.0000 0.0000 -0.0135 -0.0229 0.0116 79. (0.01043) RY ( 2) C 5 s( 2.10%)p30.24( 63.49%)d16.39( 34.41%) 0.0000 0.0162 0.1436 -0.0104 0.0000 0.0000 0.0268 -0.3939 0.0612 -0.6894 0.0000 0.0000 -0.3926 0.2777 0.3360 80. (0.00297) RY ( 3) C 5 s( 17.48%)p 1.08( 18.82%)d 3.64( 63.70%) 0.0000 0.0008 0.4135 0.0619 0.0000 0.0000 -0.0370 -0.3260 0.0027 -0.2838 0.0000 0.0000 0.7787 -0.1187 -0.1289 81. (0.00287) RY ( 4) C 5 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 0.0000 0.0000 0.0000 0.0000 0.0422 -0.0672 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0133 0.0000 0.0000 0.0000 82. (0.00184) RY ( 5) C 5 s( 32.63%)p 0.77( 25.03%)d 1.30( 42.34%) 0.0000 -0.0074 0.5391 -0.1885 0.0000 0.0000 -0.0372 -0.0040 0.0253 0.4982 0.0000 0.0000 0.0525 0.4123 0.5007 83. (0.00084) RY ( 6) C 5 s( 0.00%)p 1.00( 4.78%)d19.90( 95.22%) 0.0000 0.0000 0.0000 0.0000 -0.0208 -0.2178 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9758 0.0000 0.0000 0.0000 84. (0.00031) RY ( 7) C 5 s( 49.52%)p 0.04( 2.11%)d 0.98( 48.37%) 0.0000 0.0060 -0.4385 0.5504 0.0000 0.0000 -0.0063 0.1380 -0.0155 -0.0425 0.0000 0.0000 0.3467 0.1155 0.5917 85. (0.00016) RY ( 8) C 5 s( 0.00%)p 1.00( 94.80%)d 0.05( 5.20%) 0.0000 0.0000 0.0000 0.0000 0.0286 0.9732 0.0000 0.0000 0.0000 0.0000 0.0674 0.2178 0.0000 0.0000 0.0000 86. (0.00008) RY ( 9) C 5 s( 66.84%)p 0.11( 7.35%)d 0.39( 25.81%) 87. (0.00000) RY (10) C 5 s( 15.04%)p 0.01( 0.14%)d 5.64( 84.83%) 88. (0.00154) RY ( 1) O 6 s( 3.48%)p27.59( 95.91%)d 0.18( 0.61%) 0.0000 0.0053 0.1749 -0.0643 0.0000 0.0000 0.0058 0.4846 -0.0091 0.8509 0.0000 0.0000 0.0250 0.0490 0.0559 89. (0.00067) RY ( 2) O 6 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0130 0.9979 0.0000 0.0000 0.0000 0.0000 -0.0529 -0.0363 0.0000 0.0000 0.0000 90. (0.00060) RY ( 3) O 6 s( 76.86%)p 0.27( 20.40%)d 0.04( 2.75%) 0.0000 0.0087 0.8758 -0.0382 0.0000 0.0000 0.0255 0.2816 -0.0059 -0.3521 0.0000 0.0000 0.0210 0.1629 -0.0219 91. (0.00007) RY ( 4) O 6 s( 39.16%)p 0.67( 26.22%)d 0.88( 34.63%) 92. (0.00004) RY ( 5) O 6 s( 11.81%)p 3.55( 41.96%)d 3.91( 46.22%) 93. (0.00002) RY ( 6) O 6 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 94. (0.00002) RY ( 7) O 6 s( 3.51%)p 1.94( 6.79%)d25.59( 89.71%) 95. (0.00000) RY ( 8) O 6 s( 50.91%)p 0.18( 9.18%)d 0.78( 39.91%) 96. (0.00000) RY ( 9) O 6 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 97. (0.00000) RY (10) O 6 s( 14.31%)p 0.01( 0.19%)d 5.98( 85.50%) 98. (0.00154) RY ( 1) O 7 s( 3.48%)p27.59( 95.91%)d 0.18( 0.61%) 0.0000 0.0053 0.1749 -0.0643 0.0000 0.0000 -0.0058 -0.4846 -0.0091 0.8509 0.0000 0.0000 -0.0250 0.0490 0.0559 99. (0.00067) RY ( 2) O 7 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0130 0.9979 0.0000 0.0000 0.0000 0.0000 0.0529 -0.0363 0.0000 0.0000 0.0000 100. (0.00060) RY ( 3) O 7 s( 76.86%)p 0.27( 20.40%)d 0.04( 2.75%) 0.0000 0.0087 0.8758 -0.0382 0.0000 0.0000 -0.0255 -0.2816 -0.0059 -0.3521 0.0000 0.0000 -0.0210 0.1629 -0.0219 101. (0.00007) RY ( 4) O 7 s( 39.16%)p 0.67( 26.22%)d 0.88( 34.63%) 102. (0.00004) RY ( 5) O 7 s( 11.81%)p 3.55( 41.96%)d 3.91( 46.22%) 103. (0.00002) RY ( 6) O 7 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 104. (0.00002) RY ( 7) O 7 s( 3.51%)p 1.94( 6.79%)d25.59( 89.71%) 105. (0.00000) RY ( 8) O 7 s( 50.91%)p 0.18( 9.18%)d 0.78( 39.91%) 106. (0.00000) RY ( 9) O 7 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 107. (0.00000) RY (10) O 7 s( 14.31%)p 0.01( 0.19%)d 5.98( 85.50%) 108. (0.00059) RY ( 1) H 8 s(100.00%) -0.0024 1.0000 109. (0.00059) RY ( 1) H 9 s(100.00%) -0.0024 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 4 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 2) O 4 -- -- 90.5 180.0 -- -- -- -- 10. LP ( 1) O 6 -- -- 65.3 270.0 -- -- -- -- 11. LP ( 2) O 6 -- -- 158.6 270.0 -- -- -- -- 12. LP ( 1) O 7 -- -- 65.3 90.0 -- -- -- -- 13. LP ( 2) O 7 -- -- 158.6 90.0 -- -- -- -- 14. BD ( 1) C 1- C 2 90.0 90.0 94.7 90.0 4.7 94.7 270.0 4.7 15. BD ( 2) C 1- C 2 90.0 90.0 89.6 179.0 89.0 89.6 181.0 89.0 16. BD ( 1) C 1- C 5 18.1 270.0 21.5 270.0 3.3 167.1 90.0 5.3 18. BD ( 1) C 2- C 3 18.1 90.0 21.5 90.0 3.3 167.1 270.0 5.3 20. BD ( 1) C 3- O 4 54.3 270.0 50.0 270.0 4.3 123.7 90.0 2.0 21. BD ( 1) C 3- O 7 68.4 90.0 67.2 90.0 1.2 -- -- -- 22. BD ( 2) C 3- O 7 68.4 90.0 89.5 178.3 88.2 90.2 359.4 89.4 23. BD ( 1) O 4- C 5 125.7 270.0 123.7 270.0 2.0 50.0 90.0 4.3 24. BD ( 1) C 5- O 6 68.4 270.0 67.2 270.0 1.2 -- -- -- 25. BD ( 2) C 5- O 6 68.4 270.0 89.5 181.7 88.2 90.2 0.6 89.4 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 4 28. BD*( 1) C 1- C 5 3.80 0.92 0.053 8. LP ( 1) O 4 30. BD*( 1) C 2- C 3 3.80 0.92 0.053 8. LP ( 1) O 4 33. BD*( 1) C 3- O 7 1.20 1.15 0.033 8. LP ( 1) O 4 36. BD*( 1) C 5- O 6 1.20 1.15 0.033 8. LP ( 1) O 4 59. RY ( 2) C 3 1.65 1.88 0.050 8. LP ( 1) O 4 79. RY ( 2) C 5 1.65 1.88 0.050 9. LP ( 2) O 4 34. BD*( 2) C 3- O 7 38.02 0.33 0.101 9. LP ( 2) O 4 37. BD*( 2) C 5- O 6 38.02 0.33 0.101 9. LP ( 2) O 4 61. RY ( 4) C 3 1.43 2.45 0.053 9. LP ( 2) O 4 65. RY ( 8) C 3 0.63 0.98 0.022 9. LP ( 2) O 4 81. RY ( 4) C 5 1.43 2.45 0.053 9. LP ( 2) O 4 85. RY ( 8) C 5 0.63 0.98 0.022 10. LP ( 1) O 6 28. BD*( 1) C 1- C 5 2.52 0.95 0.044 10. LP ( 1) O 6 35. BD*( 1) O 4- C 5 0.83 0.86 0.024 10. LP ( 1) O 6 78. RY ( 1) C 5 12.67 1.33 0.116 10. LP ( 1) O 6 91. RY ( 4) O 6 0.67 2.82 0.039 11. LP ( 2) O 6 28. BD*( 1) C 1- C 5 20.57 0.66 0.104 11. LP ( 2) O 6 35. BD*( 1) O 4- C 5 40.52 0.57 0.136 11. LP ( 2) O 6 79. RY ( 2) C 5 2.68 1.63 0.059 11. LP ( 2) O 6 80. RY ( 3) C 5 1.71 2.27 0.056 11. LP ( 2) O 6 82. RY ( 5) C 5 0.90 1.85 0.036 11. LP ( 2) O 6 94. RY ( 7) O 6 0.80 2.34 0.039 12. LP ( 1) O 7 30. BD*( 1) C 2- C 3 2.52 0.95 0.044 12. LP ( 1) O 7 32. BD*( 1) C 3- O 4 0.83 0.86 0.024 12. LP ( 1) O 7 58. RY ( 1) C 3 12.67 1.33 0.116 12. LP ( 1) O 7 101. RY ( 4) O 7 0.67 2.82 0.039 13. LP ( 2) O 7 30. BD*( 1) C 2- C 3 20.57 0.66 0.104 13. LP ( 2) O 7 32. BD*( 1) C 3- O 4 40.52 0.57 0.136 13. LP ( 2) O 7 59. RY ( 2) C 3 2.68 1.63 0.059 13. LP ( 2) O 7 60. RY ( 3) C 3 1.71 2.27 0.056 13. LP ( 2) O 7 62. RY ( 5) C 3 0.90 1.85 0.036 13. LP ( 2) O 7 104. RY ( 7) O 7 0.80 2.34 0.039 14. BD ( 1) C 1- C 2 29. BD*( 1) C 1- H 9 1.74 1.12 0.039 14. BD ( 1) C 1- C 2 31. BD*( 1) C 2- H 8 1.74 1.12 0.039 14. BD ( 1) C 1- C 2 32. BD*( 1) C 3- O 4 0.54 0.96 0.020 14. BD ( 1) C 1- C 2 33. BD*( 1) C 3- O 7 3.02 1.29 0.056 14. BD ( 1) C 1- C 2 35. BD*( 1) O 4- C 5 0.54 0.96 0.020 14. BD ( 1) C 1- C 2 36. BD*( 1) C 5- O 6 3.02 1.29 0.056 15. BD ( 2) C 1- C 2 34. BD*( 2) C 3- O 7 20.20 0.31 0.071 15. BD ( 2) C 1- C 2 37. BD*( 2) C 5- O 6 20.20 0.31 0.071 15. BD ( 2) C 1- C 2 63. RY ( 6) C 3 0.62 2.15 0.033 15. BD ( 2) C 1- C 2 83. RY ( 6) C 5 0.62 2.15 0.033 16. BD ( 1) C 1- C 5 26. BD*( 1) C 1- C 2 0.72 1.24 0.027 16. BD ( 1) C 1- C 5 30. BD*( 1) C 2- C 3 0.99 1.00 0.028 16. BD ( 1) C 1- C 5 31. BD*( 1) C 2- H 8 4.57 1.08 0.063 16. BD ( 1) C 1- C 5 33. BD*( 1) C 3- O 7 0.61 1.24 0.025 16. BD ( 1) C 1- C 5 48. RY ( 1) C 2 1.49 1.82 0.047 16. BD ( 1) C 1- C 5 88. RY ( 1) O 6 1.50 1.82 0.047 17. BD ( 1) C 1- H 9 26. BD*( 1) C 1- C 2 1.08 1.16 0.032 17. BD ( 1) C 1- H 9 30. BD*( 1) C 2- C 3 2.23 0.93 0.041 17. BD ( 1) C 1- H 9 35. BD*( 1) O 4- C 5 2.27 0.84 0.039 17. BD ( 1) C 1- H 9 48. RY ( 1) C 2 0.96 1.75 0.037 17. BD ( 1) C 1- H 9 78. RY ( 1) C 5 0.54 1.31 0.024 18. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 2 0.72 1.24 0.027 18. BD ( 1) C 2- C 3 28. BD*( 1) C 1- C 5 0.99 1.00 0.028 18. BD ( 1) C 2- C 3 29. BD*( 1) C 1- H 9 4.57 1.08 0.063 18. BD ( 1) C 2- C 3 36. BD*( 1) C 5- O 6 0.61 1.24 0.025 18. BD ( 1) C 2- C 3 38. RY ( 1) C 1 1.49 1.82 0.047 18. BD ( 1) C 2- C 3 98. RY ( 1) O 7 1.50 1.82 0.047 19. BD ( 1) C 2- H 8 26. BD*( 1) C 1- C 2 1.08 1.16 0.032 19. BD ( 1) C 2- H 8 28. BD*( 1) C 1- C 5 2.23 0.93 0.041 19. BD ( 1) C 2- H 8 32. BD*( 1) C 3- O 4 2.27 0.84 0.039 19. BD ( 1) C 2- H 8 38. RY ( 1) C 1 0.96 1.75 0.037 19. BD ( 1) C 2- H 8 58. RY ( 1) C 3 0.54 1.31 0.024 20. BD ( 1) C 3- O 4 31. BD*( 1) C 2- H 8 1.02 1.25 0.032 20. BD ( 1) C 3- O 4 36. BD*( 1) C 5- O 6 3.61 1.41 0.064 20. BD ( 1) C 3- O 4 79. RY ( 2) C 5 0.50 2.15 0.029 20. BD ( 1) C 3- O 4 82. RY ( 5) C 5 1.06 2.37 0.045 21. BD ( 1) C 3- O 7 30. BD*( 1) C 2- C 3 0.52 1.34 0.024 21. BD ( 1) C 3- O 7 35. BD*( 1) O 4- C 5 0.82 1.25 0.029 22. BD ( 2) C 3- O 7 27. BD*( 2) C 1- C 2 4.98 0.41 0.040 23. BD ( 1) O 4- C 5 29. BD*( 1) C 1- H 9 1.02 1.25 0.032 23. BD ( 1) O 4- C 5 33. BD*( 1) C 3- O 7 3.61 1.41 0.064 23. BD ( 1) O 4- C 5 59. RY ( 2) C 3 0.50 2.15 0.029 23. BD ( 1) O 4- C 5 62. RY ( 5) C 3 1.06 2.37 0.045 24. BD ( 1) C 5- O 6 28. BD*( 1) C 1- C 5 0.52 1.34 0.024 24. BD ( 1) C 5- O 6 32. BD*( 1) C 3- O 4 0.82 1.25 0.029 25. BD ( 2) C 5- O 6 27. BD*( 2) C 1- C 2 4.98 0.41 0.040 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H2O3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.25776 2. CR ( 1) C 2 2.00000 -10.25776 3. CR ( 1) C 3 2.00000 -10.35451 4. CR ( 1) O 4 2.00000 -19.22785 5. CR ( 1) C 5 2.00000 -10.35451 6. CR ( 1) O 6 2.00000 -19.18047 7. CR ( 1) O 7 2.00000 -19.18047 8. LP ( 1) O 4 1.96400 -0.54327 28(v),30(v),59(v),79(v) 33(v),36(v) 9. LP ( 2) O 4 1.75510 -0.35172 34(v),37(v),61(v),81(v) 65(v),85(v) 10. LP ( 1) O 6 1.97795 -0.57663 78(v),28(v),35(v),91(g) 11. LP ( 2) O 6 1.82924 -0.28803 35(v),28(v),79(v),80(v) 82(v),94(g) 12. LP ( 1) O 7 1.97795 -0.57663 58(v),30(v),32(v),101(g) 13. LP ( 2) O 7 1.82924 -0.28803 32(v),30(v),59(v),60(v) 62(v),104(g) 14. BD ( 1) C 1- C 2 1.98290 -0.67881 33(v),36(v),29(g),31(g) 32(v),35(v) 15. BD ( 2) C 1- C 2 1.86003 -0.32772 34(v),37(v),63(v),83(v) 16. BD ( 1) C 1- C 5 1.98300 -0.63170 31(v),88(v),48(v),30(v) 26(g),33(r) 17. BD ( 1) C 1- H 9 1.98394 -0.55536 35(v),30(v),26(g),48(v) 78(v) 18. BD ( 1) C 2- C 3 1.98300 -0.63170 29(v),98(v),38(v),28(v) 26(g),36(r) 19. BD ( 1) C 2- H 8 1.98394 -0.55536 32(v),28(v),26(g),38(v) 58(v) 20. BD ( 1) C 3- O 4 1.98741 -0.80589 36(v),82(v),31(v),79(v) 21. BD ( 1) C 3- O 7 1.99716 -0.96842 35(v),30(g) 22. BD ( 2) C 3- O 7 1.96774 -0.41677 27(v) 23. BD ( 1) O 4- C 5 1.98741 -0.80589 33(v),62(v),29(v),59(v) 24. BD ( 1) C 5- O 6 1.99716 -0.96842 32(v),28(g) 25. BD ( 2) C 5- O 6 1.96774 -0.41677 27(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.00907 0.60583 27. BD*( 2) C 1- C 2 0.04497 -0.00749 28. BD*( 1) C 1- C 5 0.07169 0.37203 29. BD*( 1) C 1- H 9 0.01412 0.44412 30. BD*( 1) C 2- C 3 0.07169 0.37203 31. BD*( 1) C 2- H 8 0.01412 0.44412 32. BD*( 1) C 3- O 4 0.12186 0.28374 33. BD*( 1) C 3- O 7 0.01395 0.60824 34. BD*( 2) C 3- O 7 0.19666 -0.01786 35. BD*( 1) O 4- C 5 0.12186 0.28374 36. BD*( 1) C 5- O 6 0.01395 0.60824 37. BD*( 2) C 5- O 6 0.19666 -0.01786 38. RY ( 1) C 1 0.00315 1.19249 39. RY ( 2) C 1 0.00181 0.77973 40. RY ( 3) C 1 0.00048 1.25679 41. RY ( 4) C 1 0.00041 1.03819 42. RY ( 5) C 1 0.00016 2.13578 43. RY ( 6) C 1 0.00006 1.49228 44. RY ( 7) C 1 0.00004 1.63387 45. RY ( 8) C 1 0.00003 3.40783 46. RY ( 9) C 1 0.00002 2.53524 47. RY (10) C 1 0.00000 2.26650 48. RY ( 1) C 2 0.00315 1.19249 49. RY ( 2) C 2 0.00181 0.77973 50. RY ( 3) C 2 0.00048 1.25679 51. RY ( 4) C 2 0.00041 1.03819 52. RY ( 5) C 2 0.00016 2.13578 53. RY ( 6) C 2 0.00006 1.49228 54. RY ( 7) C 2 0.00004 1.63387 55. RY ( 8) C 2 0.00003 3.40783 56. RY ( 9) C 2 0.00002 2.53524 57. RY (10) C 2 0.00000 2.26650 58. RY ( 1) C 3 0.01601 0.75729 59. RY ( 2) C 3 0.01043 1.34127 60. RY ( 3) C 3 0.00297 1.98675 61. RY ( 4) C 3 0.00287 2.10168 62. RY ( 5) C 3 0.00184 1.56577 63. RY ( 6) C 3 0.00084 1.82509 64. RY ( 7) C 3 0.00031 1.88094 65. RY ( 8) C 3 0.00016 0.62405 66. RY ( 9) C 3 0.00008 3.58593 67. RY (10) C 3 0.00000 2.29773 68. RY ( 1) O 4 0.00137 1.90881 69. RY ( 2) O 4 0.00103 1.11551 70. RY ( 3) O 4 0.00073 0.99051 71. RY ( 4) O 4 0.00045 1.99311 72. RY ( 5) O 4 0.00016 1.87763 73. RY ( 6) O 4 0.00015 1.99674 74. RY ( 7) O 4 0.00008 1.82618 75. RY ( 8) O 4 0.00006 2.31247 76. RY ( 9) O 4 0.00001 3.64353 77. RY (10) O 4 0.00000 2.26869 78. RY ( 1) C 5 0.01601 0.75729 79. RY ( 2) C 5 0.01043 1.34127 80. RY ( 3) C 5 0.00297 1.98675 81. RY ( 4) C 5 0.00287 2.10168 82. RY ( 5) C 5 0.00184 1.56577 83. RY ( 6) C 5 0.00084 1.82509 84. RY ( 7) C 5 0.00031 1.88094 85. RY ( 8) C 5 0.00016 0.62405 86. RY ( 9) C 5 0.00008 3.58593 87. RY (10) C 5 0.00000 2.29773 88. RY ( 1) O 6 0.00154 1.18991 89. RY ( 2) O 6 0.00067 0.98970 90. RY ( 3) O 6 0.00060 2.40686 91. RY ( 4) O 6 0.00007 2.24600 92. RY ( 5) O 6 0.00004 1.57242 93. RY ( 6) O 6 0.00002 1.78193 94. RY ( 7) O 6 0.00002 2.05475 95. RY ( 8) O 6 0.00000 2.87618 96. RY ( 9) O 6 0.00000 1.97790 97. RY (10) O 6 0.00000 2.41589 98. RY ( 1) O 7 0.00154 1.18991 99. RY ( 2) O 7 0.00067 0.98970 100. RY ( 3) O 7 0.00060 2.40686 101. RY ( 4) O 7 0.00007 2.24600 102. RY ( 5) O 7 0.00004 1.57242 103. RY ( 6) O 7 0.00002 1.78193 104. RY ( 7) O 7 0.00002 2.05475 105. RY ( 8) O 7 0.00000 2.87618 106. RY ( 9) O 7 0.00000 1.97790 107. RY (10) O 7 0.00000 2.41589 108. RY ( 1) H 8 0.00059 0.51593 109. RY ( 1) H 9 0.00059 0.51593 ------------------------------- Total Lewis 49.01490 ( 98.0298%) Valence non-Lewis 0.89063 ( 1.7813%) Rydberg non-Lewis 0.09447 ( 0.1889%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 4 2 6 2 7 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 S 4 5 D 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.09511452 1 1 0 26 0 2.000 1.414 2 14/43 0.08421246 16 62 0 145 0 0.133 0.050 3 36/333 0.08327173 37 807 -34 36 0 0.036 0.025 QPNRT(36/333): D(0)=0.09511452; D(w)=0.08327173; dbmax=0.036; dbrms=0.025 Timing(sec): search=4.92; Gram matrix=1.02; minimize=0.05; other=0.21 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 1 0 0 0 1 2. C 2 0 1 0 0 0 0 1 0 3. C 0 1 0 0 0 0 3 0 0 4. O 0 0 0 4 0 0 0 0 0 5. C 1 0 0 0 0 3 0 0 0 6. O 0 0 0 0 3 1 0 0 0 7. O 0 0 3 0 0 0 1 0 0 8. H 0 1 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 12.00 2 9.43 C 3- O 4, ( C 3- O 7), O 4- C 5, ( C 5- O 6), ( O 4), ( O 4), O 6, O 7 3 7.72 C 3- O 4, ( C 3- O 7), O 4- C 5, O 4- C 5, ( C 5- O 6), ( C 5- O 6), ( O 4), ( O 4), ( O 4), O 6, O 6, O 7 4 7.72 C 3- O 4, C 3- O 4, ( C 3- O 7), ( C 3- O 7), O 4- C 5, ( C 5- O 6), ( O 4), ( O 4), ( O 4), O 6, O 7, O 7 5 3.95 O 4- C 5, ( C 5- O 6), ( O 4), O 6 6 3.95 C 3- O 4, ( C 3- O 7), ( O 4), O 7 7 3.59 ( C 1- C 2), C 2- C 3, C 3- O 4, ( C 3- O 7), ( C 3- O 7), O 4- C 5, ( C 5- O 6), ( O 4), ( O 4), O 6, O 7, O 7 8 3.59 ( C 1- C 2), C 1- C 5, C 3- O 4, ( C 3- O 7), O 4- C 5, ( C 5- O 6), ( C 5- O 6), ( O 4), ( O 4), O 6, O 6, O 7 9 3.26 ( C 1- C 2), C 1- C 5, C 3- O 4, ( C 3- O 7), O 4- C 5, ( C 5- O 6), ( C 5- O 6), C 2, ( O 4), ( O 4), ( O 4), O 6, O 6, O 7 10 3.26 ( C 1- C 2), C 2- C 3, C 3- O 4, ( C 3- O 7), ( C 3- O 7), O 4- C 5, ( C 5- O 6), C 1, ( O 4), ( O 4), ( O 4), O 6, O 7, O 7 11 3.01 C 1- C 2, ( C 1- C 5), ( C 2- H 8), C 3- O 4, ( C 3- O 7), O 4- C 5, ( O 4), ( O 4), O 7, H 8 12 3.01 C 1- C 2, ( C 1- H 9), ( C 2- C 3), C 3- O 4, O 4- C 5, ( C 5- O 6), ( O 4), ( O 4), O 6, H 9 13 2.97 ( C 1- C 5), C 3- O 4, ( C 3- O 7), O 4- C 5, C 1, ( O 4), ( O 4), O 7 14 2.97 ( C 2- C 3), C 3- O 4, O 4- C 5, ( C 5- O 6), C 2, ( O 4), ( O 4), O 6 15 2.57 C 3- O 4, C 3- O 4, ( C 3- O 7), ( C 3- O 7), O 4- C 5, ( C 5- O 6), ( C 5- O 6), ( O 4), ( O 4), ( O 4), C 5, O 6, O 6, O 7 16 2.57 C 3- O 4, ( C 3- O 7), ( C 3- O 7), O 4- C 5, O 4- C 5, ( C 5- O 6), ( C 5- O 6), C 3, ( O 4), ( O 4), ( O 4), O 6, O 7, O 7 17 2.04 C 1- C 2, ( C 1- C 5), ( C 2- C 3), C 3- O 4, O 4- C 5, ( C 5- O 6), ( O 4), ( O 4), C 5, O 6 18 2.04 C 1- C 2, ( C 1- C 5), ( C 2- C 3), C 3- O 4, ( C 3- O 7), O 4- C 5, C 3, ( O 4), ( O 4), O 7 19 2.02 C 3- O 4, C 3- O 4, ( C 3- O 7), ( C 3- O 7), O 4- C 5, ( C 5- O 6), ( C 5- O 6), ( O 4), ( O 4), ( O 4), C 5, O 6, O 6, O 7 20 2.02 C 3- O 4, ( C 3- O 7), ( C 3- O 7), O 4- C 5, O 4- C 5, ( C 5- O 6), ( C 5- O 6), C 3, ( O 4), ( O 4), ( O 4), O 6, O 7, O 7 21 1.89 ( C 1- C 2), C 1- C 5, C 3- O 4, C 3- O 4, ( C 3- O 7), ( C 3- O 7), O 4- C 5, ( C 5- O 6), ( C 5- O 6), ( O 4), ( O 4), ( O 4), O 6, O 6, O 7, O 7 22 1.89 ( C 1- C 2), C 2- C 3, C 3- O 4, ( C 3- O 7), ( C 3- O 7), O 4- C 5, O 4- C 5, ( C 5- O 6), ( C 5- O 6), ( O 4), ( O 4), ( O 4), O 6, O 6, O 7, O 7 23 1.29 C 3- O 4, ( C 3- O 7), ( C 5- O 6), ( O 4), C 5, O 6 24 1.29 ( C 3- O 7), O 4- C 5, ( C 5- O 6), C 3, ( O 4), O 7 25 1.26 ( C 2- C 3), C 3- O 4, O 4- C 5, O 4- C 5, ( C 5- O 6), ( C 5- O 6), C 2, ( O 4), ( O 4), ( O 4), O 6, O 6 26 1.26 ( C 1- C 5), C 3- O 4, C 3- O 4, ( C 3- O 7), ( C 3- O 7), O 4- C 5, C 1, ( O 4), ( O 4), ( O 4), O 7, O 7 27 1.12 ( C 1- C 2), C 3- O 4, ( C 3- O 7), O 4- C 5, ( C 5- O 6), C 1, C 2, ( O 4), ( O 4), O 7 28 1.12 ( C 1- C 2), C 3- O 4, ( C 3- O 7), O 4- C 5, ( C 5- O 6), C 1, C 2, ( O 4), ( O 4), O 6 29 1.04 ( C 1- C 5), O 4- C 5, C 1, ( O 4) 30 1.04 ( C 2- C 3), C 3- O 4, C 2, ( O 4) 31 0.96 ( C 1- H 9), C 3- O 4, ( C 3- O 7), C 1, ( O 4), ( O 4), O 7, H 9 32 0.96 ( C 2- H 8), O 4- C 5, ( C 5- O 6), C 2, ( O 4), ( O 4), O 6, H 8 33 0.31 ( C 1- C 2), ( C 1- C 5), ( C 1- H 9), C 3- O 4, ( C 3- O 7), O 4- C 5, C 1, C 1, C 2, ( O 4), ( O 4), O 7 34 0.31 ( C 1- C 2), ( C 2- C 3), ( C 2- H 8), C 3- O 4, O 4- C 5, ( C 5- O 6), C 1, C 2, C 2, ( O 4), ( O 4), O 6 35 0.29 C 1- C 2, ( C 1- C 5), ( C 1- H 9), ( C 2- C 3), C 3- O 4, ( C 3- O 7), O 4- C 5, C 1, C 3, ( O 4), ( O 4), O 7 36 0.29 C 1- C 2, ( C 1- C 5), ( C 2- C 3), ( C 2- H 8), C 3- O 4, O 4- C 5, ( C 5- O 6), C 2, ( O 4), ( O 4), C 5, O 6 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 0.1294 1.9032 0.0000 0.0000 0.9551 0.0000 0.0000 0.0000 0.9544 c --- 1.8562 0.0000 0.0000 0.9045 0.0000 0.0000 0.0000 0.6946 i --- 0.0470 0.0000 0.0000 0.0506 0.0000 0.0000 0.0000 0.2598 2. C t 1.9032 0.1294 0.9551 0.0000 0.0000 0.0000 0.0000 0.9544 0.0000 c 1.8562 --- 0.9045 0.0000 0.0000 0.0000 0.0000 0.6946 0.0000 i 0.0470 --- 0.0506 0.0000 0.0000 0.0000 0.0000 0.2598 0.0000 3. C t 0.0000 0.9551 0.0821 0.9623 0.0000 0.0000 2.0005 0.0000 0.0000 c 0.0000 0.9045 --- 0.5300 0.0000 0.0000 1.2285 0.0000 0.0000 i 0.0000 0.0506 --- 0.4323 0.0000 0.0000 0.7720 0.0000 0.0000 4. O t 0.0000 0.0000 0.9623 1.9911 0.9623 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5300 --- 0.5300 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4323 --- 0.4323 0.0000 0.0000 0.0000 0.0000 5. C t 0.9551 0.0000 0.0000 0.9623 0.0821 2.0005 0.0000 0.0000 0.0000 c 0.9045 0.0000 0.0000 0.5300 --- 1.2285 0.0000 0.0000 0.0000 i 0.0506 0.0000 0.0000 0.4323 --- 0.7720 0.0000 0.0000 0.0000 6. O t 0.0000 0.0000 0.0000 0.0000 2.0005 1.9294 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.2285 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.7720 --- 0.0000 0.0000 0.0000 7. O t 0.0000 0.0000 2.0005 0.0000 0.0000 0.0000 1.9294 0.0000 0.0000 c 0.0000 0.0000 1.2285 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.7720 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0397 0.0000 c 0.0000 0.6946 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2598 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0397 c 0.6946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8127 3.4553 0.3574 7.8842 2. C 3.8127 3.4553 0.3574 7.8842 3. C 3.9179 2.6630 1.2549 8.0000 4. O 1.9245 1.0599 0.8646 7.8312 5. C 3.9179 2.6630 1.2549 8.0000 6. O 2.0005 1.2285 0.7720 7.8599 7. O 2.0005 1.2285 0.7720 7.8599 8. H 0.9544 0.6946 0.2598 1.9882 9. H 0.9544 0.6946 0.2598 1.9882 $NRTSTR STR ! Wgt=12.00%; rhoNL=1.94519; D(0)=0.13362 LONE 4 4 6 1 7 1 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 T 3 7 T 5 6 END END STR ! Wgt=9.43%; rhoNL=0.98510; D(0)=0.09511 LONE 4 2 6 2 7 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 S 4 5 D 5 6 END END STR ! Wgt=7.72%; rhoNL=1.45049; D(0)=0.11540 LONE 4 1 6 3 7 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 D 4 5 S 5 6 END END STR ! Wgt=7.72%; rhoNL=1.45049; D(0)=0.11540 LONE 4 1 6 2 7 3 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 D 3 4 S 3 7 S 4 5 D 5 6 END END STR ! Wgt=3.95%; rhoNL=1.46527; D(0)=0.11598 LONE 4 3 6 2 7 1 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 T 3 7 S 4 5 D 5 6 END END STR ! Wgt=3.95%; rhoNL=1.46527; D(0)=0.11598 LONE 4 3 6 1 7 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 T 5 6 END END STR ! Wgt=3.59%; rhoNL=2.26281; D(0)=0.14411 LONE 4 2 6 2 7 3 END BOND S 1 2 S 1 5 S 1 9 D 2 3 S 2 8 S 3 4 S 3 7 S 4 5 D 5 6 END END STR ! Wgt=3.59%; rhoNL=2.26281; D(0)=0.14411 LONE 4 2 6 3 7 2 END BOND S 1 2 D 1 5 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 S 4 5 S 5 6 END END STR ! Wgt=3.26%; rhoNL=3.06541; D(0)=0.16773 LONE 2 1 4 1 6 3 7 2 END BOND S 1 2 D 1 5 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 S 4 5 S 5 6 END END STR ! Wgt=3.26%; rhoNL=3.06541; D(0)=0.16773 LONE 1 1 4 1 6 2 7 3 END BOND S 1 2 S 1 5 S 1 9 D 2 3 S 2 8 S 3 4 S 3 7 S 4 5 D 5 6 END END STR ! Wgt=3.01%; rhoNL=2.85440; D(0)=0.16185 LONE 4 2 6 1 7 2 8 1 END BOND T 1 2 S 1 9 S 2 3 S 3 4 D 3 7 S 4 5 T 5 6 END END STR ! Wgt=3.01%; rhoNL=2.85440; D(0)=0.16185 LONE 4 2 6 2 7 1 9 1 END BOND T 1 2 S 1 5 S 2 8 S 3 4 T 3 7 S 4 5 D 5 6 END END STR ! Wgt=2.97%; rhoNL=1.84941; D(0)=0.13029 LONE 1 1 4 2 6 1 7 2 END BOND D 1 2 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 S 4 5 T 5 6 END END STR ! Wgt=2.97%; rhoNL=1.84941; D(0)=0.13029 LONE 2 1 4 2 6 2 7 1 END BOND D 1 2 S 1 5 S 1 9 S 2 8 S 3 4 T 3 7 S 4 5 D 5 6 END END STR ! Wgt=2.57%; rhoNL=2.80694; D(0)=0.16050 LONE 4 1 5 1 6 3 7 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 D 3 4 S 3 7 S 4 5 S 5 6 END END STR ! Wgt=2.57%; rhoNL=2.80694; D(0)=0.16050 LONE 3 1 4 1 6 2 7 3 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 S 3 4 S 3 7 D 4 5 S 5 6 END END STR ! Wgt=2.04%; rhoNL=2.75038; D(0)=0.15888 LONE 4 2 5 1 6 2 7 1 END BOND T 1 2 S 1 9 S 2 8 S 3 4 T 3 7 S 4 5 D 5 6 END END STR ! Wgt=2.04%; rhoNL=2.75038; D(0)=0.15888 LONE 3 1 4 2 6 1 7 2 END BOND T 1 2 S 1 9 S 2 8 S 3 4 D 3 7 S 4 5 T 5 6 END END STR ! Wgt=2.02%; rhoNL=2.62329; D(0)=0.15516 LONE 4 1 5 1 6 3 7 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 D 3 4 S 3 7 S 4 5 S 5 6 END END STR ! Wgt=2.02%; rhoNL=2.62329; D(0)=0.15516 LONE 3 1 4 1 6 2 7 3 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 S 3 4 S 3 7 D 4 5 S 5 6 END END STR ! Wgt=1.89%; rhoNL=2.72820; D(0)=0.15824 LONE 4 1 6 3 7 3 END BOND S 1 2 D 1 5 S 1 9 S 2 3 S 2 8 D 3 4 S 3 7 S 4 5 S 5 6 END END STR ! Wgt=1.89%; rhoNL=2.72820; D(0)=0.15824 LONE 4 1 6 3 7 3 END BOND S 1 2 S 1 5 S 1 9 D 2 3 S 2 8 S 3 4 S 3 7 D 4 5 S 5 6 END END STR ! Wgt=1.29%; rhoNL=2.69255; D(0)=0.15720 LONE 4 3 5 1 6 2 7 1 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 D 5 6 END END STR ! Wgt=1.29%; rhoNL=2.69255; D(0)=0.15720 LONE 3 1 4 3 6 1 7 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 D 3 7 S 4 5 D 5 6 END END STR ! Wgt=1.26%; rhoNL=2.31480; D(0)=0.14576 LONE 2 1 4 1 6 3 7 1 END BOND D 1 2 S 1 5 S 1 9 S 2 8 S 3 4 T 3 7 D 4 5 S 5 6 END END STR ! Wgt=1.26%; rhoNL=2.31480; D(0)=0.14576 LONE 1 1 4 1 6 1 7 3 END BOND D 1 2 S 1 9 S 2 3 S 2 8 D 3 4 S 3 7 S 4 5 T 5 6 END END STR ! Wgt=1.12%; rhoNL=2.81782; D(0)=0.16081 LONE 1 1 2 1 4 2 6 1 7 2 END BOND S 1 2 S 1 5 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 S 4 5 D 5 6 END END STR ! Wgt=1.12%; rhoNL=2.81782; D(0)=0.16081 LONE 1 1 2 1 4 2 6 2 7 1 END BOND S 1 2 S 1 5 S 1 9 S 2 3 S 2 8 S 3 4 D 3 7 S 4 5 D 5 6 END END STR ! Wgt=1.04%; rhoNL=2.32952; D(0)=0.14622 LONE 1 1 4 3 6 1 7 1 END BOND D 1 2 S 1 9 S 2 3 S 2 8 T 3 7 S 4 5 T 5 6 END END STR ! Wgt=1.04%; rhoNL=2.32952; D(0)=0.14622 LONE 2 1 4 3 6 1 7 1 END BOND D 1 2 S 1 5 S 1 9 S 2 8 S 3 4 T 3 7 T 5 6 END END $END NBO analysis completed in 6.97 CPU seconds (7 wall seconds) Maximum scratch memory used by NBO was 51589942 words (393.60 MB) Maximum scratch memory used by G16NBO was 26785 words (0.20 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556248/Gau-21359.EUF" Read unf file /scratch/webmo-13362/556248/Gau-21359.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H2O3 NAtoms= 9 NBasis= 109 NBsUse= 109 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= 9 LenBuf= 4000 NRI=1 N= 9 Recovered energy= -379.289535306 dipole= -0.000000000000 -0.000000000000 -1.601867580166 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C4H2O3\BESSELMAN\23-Dec-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C4H2O3\\0,1\C\C,1,1.335382\C,2,1.49134688,1,108.1413403\O,3,1.39379542 5,2,107.5472674,1,0.,0\C,1,1.49134688,2,108.1413403,3,0.,0\O,5,1.19778 2013,1,129.7472586,2,180.,0\O,3,1.197782013,2,129.7472586,1,180.,0\H,2 ,1.082224969,1,129.8184911,5,180.,0\H,1,1.082224969,2,129.8184911,3,18 0.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-379.2895353\RMSD=8.957e- 09\Dipole=-1.6018676,0.,0.\Quadrupole=3.0754932,2.2724822,-5.3479754,0 .,0.,0.\PG=C02V [C2(O1),SGV(C4H2O2)]\\@ The archive entry for this job was punched. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 50.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 05:48:49 2020.