Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395285/Gau-3279299.inp" -scrdir="/scratch/webmo-1704971/395285/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3279300. 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 24-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ---------------------- C2H6O2 ethylene glycol ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.51413 B2 1.43254 B3 0.96194 B4 1.0971 B5 1.09535 B6 1.42011 B7 0.96549 B8 1.09764 B9 1.0916 A1 106.86245 A2 109.4928 A3 109.89327 A4 109.69289 A5 111.96328 A6 106.89954 A7 109.29668 A8 109.73553 D1 -165.29863 D2 120.22865 D3 -119.86272 D4 61.88867 D5 -52.23438 D6 -61.1977 D7 -179.70876 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 1.514127 3 8 0 1.370950 0.000000 1.929672 4 1 0 1.423707 -0.230131 2.862191 5 1 0 -0.519380 0.891358 1.887437 6 1 0 -0.513502 -0.894354 1.883237 7 8 0 0.620574 -1.161679 -0.531140 8 1 0 1.487057 -1.233808 -0.111410 9 1 0 0.499123 0.907815 -0.362727 10 1 0 -1.027471 0.005223 -0.368612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514127 0.000000 3 O 2.367095 1.432543 0.000000 4 H 3.205002 1.974127 0.961943 0.000000 5 H 2.150975 1.097103 2.090370 2.446113 0.000000 6 H 2.147123 1.095352 2.086429 2.269873 1.785727 7 O 1.420113 2.432638 2.822793 3.609363 3.371049 8 H 1.935467 2.525072 2.387840 3.139058 3.540834 9 H 1.097644 2.143790 2.615207 3.542580 2.469992 10 H 1.091603 2.144861 3.321830 4.062234 2.476520 6 7 8 9 10 6 H 0.000000 7 O 2.680823 0.000000 8 H 2.845362 0.965489 0.000000 9 H 3.052471 2.079885 2.371861 0.000000 10 H 2.478755 2.025865 2.814995 1.773470 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730144 0.568096 0.272056 2 6 0 -0.683535 0.601150 -0.269239 3 8 0 -1.343422 -0.572415 0.220122 4 1 0 -2.155908 -0.713864 -0.275048 5 1 0 -1.194900 1.507782 0.077402 6 1 0 -0.659586 0.600218 -1.364329 7 8 0 1.449416 -0.565882 -0.189964 8 1 0 0.907187 -1.340632 0.004761 9 1 0 0.699073 0.588374 1.369073 10 1 0 1.276529 1.449026 -0.070030 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3887443 5.5572282 4.5945749 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0687647926 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.19D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Keep R1 ints in memory in canonical form, NReq=70190392. 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. SCF Done: E(RB3LYP) = -230.340267927 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13997 -19.12097 -10.22624 -10.21869 -1.04365 Alpha occ. eigenvalues -- -1.01698 -0.74988 -0.62707 -0.54300 -0.50411 Alpha occ. eigenvalues -- -0.47273 -0.43240 -0.41505 -0.36708 -0.34113 Alpha occ. eigenvalues -- -0.29808 -0.27951 Alpha virt. eigenvalues -- -0.00886 0.01742 0.02679 0.03851 0.05642 Alpha virt. eigenvalues -- 0.06813 0.07911 0.11493 0.13394 0.14485 Alpha virt. eigenvalues -- 0.15964 0.16501 0.17718 0.18613 0.20197 Alpha virt. eigenvalues -- 0.21567 0.22023 0.23709 0.24140 0.24648 Alpha virt. eigenvalues -- 0.25708 0.26833 0.29959 0.31197 0.34094 Alpha virt. eigenvalues -- 0.42452 0.45182 0.48255 0.49681 0.50385 Alpha virt. eigenvalues -- 0.53349 0.55063 0.57952 0.62749 0.64454 Alpha virt. eigenvalues -- 0.65637 0.66530 0.70765 0.73997 0.80874 Alpha virt. eigenvalues -- 0.86117 0.90852 0.97317 0.98031 1.00811 Alpha virt. eigenvalues -- 1.02848 1.04618 1.06157 1.08173 1.11472 Alpha virt. eigenvalues -- 1.16980 1.22646 1.23530 1.31306 1.33377 Alpha virt. eigenvalues -- 1.34107 1.38770 1.45463 1.46593 1.51329 Alpha virt. eigenvalues -- 1.54458 1.59338 1.66385 1.69998 1.77091 Alpha virt. eigenvalues -- 1.79216 1.80679 1.83087 1.91916 2.02160 Alpha virt. eigenvalues -- 2.07349 2.10369 2.12533 2.15813 2.21212 Alpha virt. eigenvalues -- 2.22820 2.25557 2.28245 2.29930 2.41679 Alpha virt. eigenvalues -- 2.46661 2.47676 2.53337 2.59830 2.63430 Alpha virt. eigenvalues -- 2.72121 2.73447 2.75064 2.82391 2.94870 Alpha virt. eigenvalues -- 2.98246 3.16471 3.27432 3.32206 3.34232 Alpha virt. eigenvalues -- 3.39133 3.42517 3.46655 3.47930 3.52313 Alpha virt. eigenvalues -- 3.54993 3.57698 3.83445 3.93264 4.19555 Alpha virt. eigenvalues -- 4.21912 4.45997 5.00045 5.04513 5.34992 Alpha virt. eigenvalues -- 5.41481 5.74817 5.77898 6.85954 6.89002 Alpha virt. eigenvalues -- 6.96249 6.98553 6.99945 7.06761 7.14270 Alpha virt. eigenvalues -- 7.18046 7.30138 7.33409 23.88952 23.97385 Alpha virt. eigenvalues -- 49.92103 49.95742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13997 -19.12097 -10.22624 -10.21869 -1.04365 1 1 C 1S 0.00000 0.00003 0.00945 0.56297 -0.02613 2 2S 0.00000 -0.00010 0.00773 0.46309 -0.04006 3 2PX -0.00007 -0.00003 -0.00046 0.00023 0.00141 4 2PY -0.00003 0.00003 -0.00003 -0.00066 -0.01973 5 2PZ 0.00001 0.00002 -0.00018 -0.00041 -0.00842 6 3S -0.00001 -0.00001 0.00105 0.01962 0.10312 7 3PX 0.00051 0.00073 0.00090 0.00045 -0.00436 8 3PY 0.00023 -0.00096 0.00034 0.00090 -0.03075 9 3PZ -0.00003 -0.00039 0.00023 0.00082 -0.01272 10 4S -0.00205 0.00841 0.00382 -0.00909 0.03007 11 4PX 0.00193 0.00004 0.00087 0.00171 -0.01291 12 4PY -0.00020 -0.00297 0.00036 0.00262 -0.00455 13 4PZ 0.00008 -0.00203 -0.00022 0.00141 0.00069 14 5S 0.00685 -0.00643 0.00569 -0.00887 -0.01229 15 5PX -0.00169 0.00053 -0.00133 0.00127 0.00657 16 5PY -0.00049 0.00146 0.00019 -0.00032 -0.00116 17 5PZ -0.00041 0.00118 -0.00089 -0.00021 -0.00041 18 6D 0 0.00005 -0.00000 0.00001 0.00001 -0.00284 19 6D+1 0.00000 -0.00008 0.00004 -0.00006 -0.00062 20 6D-1 0.00001 0.00001 0.00001 0.00006 0.00229 21 6D+2 0.00004 -0.00003 0.00002 -0.00010 -0.00095 22 6D-2 -0.00007 -0.00011 -0.00001 0.00010 -0.00249 23 7D 0 -0.00030 -0.00034 0.00008 0.00097 -0.00088 24 7D+1 -0.00024 0.00015 -0.00128 -0.00081 0.00124 25 7D-1 -0.00016 0.00044 -0.00050 -0.00104 0.00580 26 7D+2 -0.00054 -0.00025 -0.00133 -0.00049 0.00190 27 7D-2 0.00054 -0.00048 0.00083 0.00087 -0.00569 28 2 C 1S 0.00003 0.00000 0.56297 -0.00947 -0.03879 29 2S -0.00011 -0.00000 0.46311 -0.00784 -0.05953 30 2PX 0.00005 0.00010 -0.00036 0.00048 -0.01429 31 2PY 0.00002 -0.00005 -0.00077 -0.00003 -0.03346 32 2PZ -0.00001 -0.00002 0.00040 0.00018 0.01319 33 3S 0.00002 0.00006 0.01950 0.00035 0.15354 34 3PX -0.00070 -0.00053 -0.00031 -0.00089 -0.01573 35 3PY -0.00091 0.00027 0.00110 0.00035 -0.04931 36 3PZ 0.00037 0.00007 -0.00091 -0.00025 0.01998 37 4S 0.00823 -0.00180 -0.00906 0.00504 0.01977 38 4PX 0.00056 -0.00193 -0.00124 -0.00094 -0.00395 39 4PY -0.00255 0.00028 0.00276 0.00007 -0.00240 40 4PZ 0.00174 0.00043 -0.00155 0.00011 -0.00419 41 5S -0.00841 0.00511 -0.00822 0.00665 0.03622 42 5PX -0.00129 0.00134 -0.00100 0.00139 0.00098 43 5PY 0.00145 -0.00070 -0.00040 -0.00010 -0.00798 44 5PZ -0.00139 0.00021 0.00012 0.00111 0.00559 45 6D 0 -0.00000 0.00003 0.00006 0.00001 -0.00400 46 6D+1 -0.00008 -0.00002 -0.00003 0.00005 -0.00179 47 6D-1 -0.00004 -0.00002 -0.00005 -0.00003 -0.00432 48 6D+2 -0.00008 0.00004 -0.00012 0.00003 -0.00261 49 6D-2 0.00008 0.00005 -0.00009 0.00000 0.00605 50 7D 0 -0.00036 -0.00013 0.00104 0.00008 -0.00406 51 7D+1 -0.00001 -0.00005 -0.00079 -0.00123 -0.00041 52 7D-1 -0.00025 0.00016 0.00125 0.00070 -0.00595 53 7D+2 -0.00002 -0.00062 -0.00059 -0.00140 -0.00024 54 7D-2 0.00060 -0.00024 -0.00095 -0.00058 0.00871 55 3 O 1S 0.55134 -0.00005 -0.00003 0.00000 -0.09689 56 2S 0.46970 -0.00006 -0.00009 0.00001 -0.15494 57 2PX -0.00040 -0.00002 0.00009 0.00003 -0.01048 58 2PY 0.00074 -0.00001 0.00013 -0.00000 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0.03066 54 7D-2 0.02292 55 3 O 1S 1.08389 56 2S 0.90915 57 2PX 0.30483 58 2PY 0.31820 59 2PZ 0.35488 60 3S 0.99446 61 3PX 0.64645 62 3PY 0.67558 63 3PZ 0.72773 64 4S 0.83448 65 4PX 0.44667 66 4PY 0.50291 67 4PZ 0.55711 68 5S -0.00620 69 5PX 0.01926 70 5PY 0.02863 71 5PZ 0.04635 72 6D 0 0.00018 73 6D+1 0.00075 74 6D-1 0.00037 75 6D+2 0.00060 76 6D-2 0.00023 77 7D 0 0.00288 78 7D+1 0.00546 79 7D-1 0.00556 80 7D+2 0.00658 81 7D-2 0.00321 82 4 H 1S 0.27219 83 2S 0.35681 84 3S 0.03404 85 4PX 0.02729 86 4PY 0.01569 87 4PZ 0.01991 88 5 H 1S 0.28249 89 2S 0.50565 90 3S 0.08616 91 4PX 0.00644 92 4PY 0.01144 93 4PZ 0.00531 94 6 H 1S 0.28274 95 2S 0.49958 96 3S 0.08198 97 4PX 0.00374 98 4PY 0.00336 99 4PZ 0.01572 100 7 O 1S 1.08390 101 2S 0.90915 102 2PX 0.33601 103 2PY 0.26515 104 2PZ 0.37590 105 3S 0.99658 106 3PX 0.69854 107 3PY 0.58919 108 3PZ 0.76352 109 4S 0.83901 110 4PX 0.52048 111 4PY 0.36957 112 4PZ 0.61072 113 5S -0.02817 114 5PX 0.02354 115 5PY -0.00170 116 5PZ 0.06284 117 6D 0 0.00032 118 6D+1 0.00030 119 6D-1 0.00031 120 6D+2 0.00018 121 6D-2 0.00114 122 7D 0 0.00336 123 7D+1 0.00393 124 7D-1 0.00403 125 7D+2 0.00334 126 7D-2 0.00996 127 8 H 1S 0.26919 128 2S 0.35053 129 3S 0.04285 130 4PX 0.01981 131 4PY 0.02381 132 4PZ 0.01872 133 9 H 1S 0.28232 134 2S 0.50212 135 3S 0.08821 136 4PX 0.00380 137 4PY 0.00324 138 4PZ 0.01573 139 10 H 1S 0.28297 140 2S 0.50898 141 3S 0.07840 142 4PX 0.00712 143 4PY 0.01065 144 4PZ 0.00550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935741 0.217148 -0.102301 0.017874 -0.068006 -0.051127 2 C 0.217148 4.913912 0.215801 -0.016407 0.441077 0.440228 3 O -0.102301 0.215801 8.176156 0.252653 -0.040641 -0.047438 4 H 0.017874 -0.016407 0.252653 0.489669 -0.004212 -0.008591 5 H -0.068006 0.441077 -0.040641 -0.004212 0.622395 -0.054572 6 H -0.051127 0.440228 -0.047438 -0.008591 -0.054572 0.609001 7 O 0.175815 -0.011250 -0.003491 -0.001320 0.006974 -0.004745 8 H 0.012432 -0.031370 0.013322 -0.002459 -0.000330 0.001054 9 H 0.385112 -0.013119 -0.002752 -0.000573 -0.004595 0.008359 10 H 0.450226 -0.064709 0.008906 -0.000706 -0.000597 -0.005043 7 8 9 10 1 C 0.175815 0.012432 0.385112 0.450226 2 C -0.011250 -0.031370 -0.013119 -0.064709 3 O -0.003491 0.013322 -0.002752 0.008906 4 H -0.001320 -0.002459 -0.000573 -0.000706 5 H 0.006974 -0.000330 -0.004595 -0.000597 6 H -0.004745 0.001054 0.008359 -0.005043 7 O 8.109890 0.270052 -0.044934 -0.055929 8 H 0.270052 0.459057 -0.006075 0.009219 9 H -0.044934 -0.006075 0.619684 -0.045675 10 H -0.055929 0.009219 -0.045675 0.597926 Mulliken charges: 1 1 C 0.027086 2 C -0.091311 3 O -0.470216 4 H 0.274072 5 H 0.102508 6 H 0.112874 7 O -0.441062 8 H 0.275099 9 H 0.104569 10 H 0.106383 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238037 2 C 0.124071 3 O -0.196144 7 O -0.165963 Electronic spatial extent (au): = 301.3447 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2490 Y= 0.9708 Z= -0.5470 Tot= 2.5099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1096 YY= -23.0561 ZZ= -25.9304 XY= 1.3222 XZ= 3.3776 YZ= 0.3370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0775 YY= 1.9759 ZZ= -0.8984 XY= 1.3222 XZ= 3.3776 YZ= 0.3370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7726 YYY= -7.1666 ZZZ= -0.2206 XYY= 1.1170 XXY= -0.7532 XXZ= -3.3380 XZZ= -0.5807 YZZ= -0.6635 YYZ= -0.3854 XYZ= -2.2922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.5942 YYYY= -91.0187 ZZZZ= -49.3722 XXXY= 17.4388 XXXZ= 9.0730 YYYX= -2.2428 YYYZ= 0.3215 ZZZX= 1.9714 ZZZY= -0.0176 XXYY= -48.9914 XXZZ= -48.1627 YYZZ= -25.8269 XXYZ= 2.2246 YYXZ= -0.2115 ZZXY= 0.6242 N-N= 1.330687647926D+02 E-N=-8.070953611115D+02 KE= 2.294913060572D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.139974 29.130170 2 O -19.120975 29.130223 3 O -10.226245 15.959450 4 O -10.218691 15.959262 5 O -1.043654 2.485356 6 O -1.016976 2.642710 7 O -0.749884 1.684014 8 O -0.627066 1.665354 9 O -0.543005 1.469750 10 O -0.504109 1.642271 11 O -0.472729 1.469999 12 O -0.432404 1.563401 13 O -0.415054 1.612253 14 O -0.367081 2.037303 15 O -0.341131 2.006923 16 O -0.298078 2.109643 17 O -0.279513 2.177570 18 V -0.008864 0.508575 19 V 0.017425 0.400725 20 V 0.026794 0.396659 21 V 0.038511 0.322472 22 V 0.056423 0.418687 23 V 0.068131 0.410311 24 V 0.079107 0.276662 25 V 0.114932 0.448785 26 V 0.133940 0.764126 27 V 0.144847 0.502658 28 V 0.159639 1.071035 29 V 0.165006 1.013561 30 V 0.177183 1.042593 31 V 0.186127 0.872246 32 V 0.201970 1.015409 33 V 0.215669 0.864720 34 V 0.220229 1.003892 35 V 0.237092 0.978968 36 V 0.241404 0.806203 37 V 0.246479 0.775522 38 V 0.257078 0.909922 39 V 0.268330 1.055031 40 V 0.299587 0.688393 41 V 0.311971 0.754400 42 V 0.340936 1.078950 43 V 0.424520 0.961154 44 V 0.451822 1.134582 45 V 0.482554 1.953462 46 V 0.496814 1.463296 47 V 0.503852 1.552479 48 V 0.533491 1.568086 49 V 0.550627 1.714141 50 V 0.579516 1.833055 51 V 0.627487 1.831309 52 V 0.644544 1.787616 53 V 0.656372 1.546441 54 V 0.665295 1.607815 55 V 0.707654 1.597414 56 V 0.739973 1.798714 57 V 0.808743 1.814990 58 V 0.861167 1.900719 59 V 0.908520 1.552279 60 V 0.973167 1.939401 61 V 0.980314 1.858003 62 V 1.008106 2.038643 63 V 1.028477 1.854747 64 V 1.046180 2.258941 65 V 1.061573 2.010413 66 V 1.081731 2.167283 67 V 1.114716 2.493120 68 V 1.169802 2.441154 69 V 1.226464 2.295937 70 V 1.235295 2.264678 71 V 1.313058 2.567439 72 V 1.333769 2.511033 73 V 1.341072 2.420965 74 V 1.387702 2.550003 75 V 1.454634 2.573005 76 V 1.465934 2.649297 77 V 1.513295 3.288405 78 V 1.544580 2.831829 79 V 1.593379 2.814229 80 V 1.663845 2.592226 81 V 1.699976 2.632709 82 V 1.770908 2.779868 83 V 1.792156 2.843535 84 V 1.806794 2.692317 85 V 1.830870 2.765578 86 V 1.919161 2.769621 87 V 2.021598 2.931573 88 V 2.073493 3.318346 89 V 2.103689 3.123461 90 V 2.125333 3.094931 91 V 2.158128 3.857563 92 V 2.212119 3.880109 93 V 2.228204 3.885700 94 V 2.255565 3.655675 95 V 2.282454 3.934208 96 V 2.299304 3.940426 97 V 2.416787 3.802180 98 V 2.466614 3.597608 99 V 2.476757 3.662032 100 V 2.533372 3.604272 101 V 2.598301 4.077566 102 V 2.634297 3.904933 103 V 2.721214 4.086461 104 V 2.734469 4.111674 105 V 2.750645 4.253777 106 V 2.823910 4.818037 107 V 2.948703 5.010262 108 V 2.982462 4.848796 109 V 3.164705 6.076897 110 V 3.274324 5.972997 111 V 3.322057 5.655891 112 V 3.342318 5.572406 113 V 3.391327 5.298865 114 V 3.425168 5.625250 115 V 3.466547 5.827644 116 V 3.479304 5.672920 117 V 3.523128 5.723823 118 V 3.549929 5.617900 119 V 3.576977 5.781630 120 V 3.834445 6.871707 121 V 3.932641 6.379784 122 V 4.195550 6.269255 123 V 4.219122 6.346320 124 V 4.459966 7.162640 125 V 5.000451 11.771647 126 V 5.045129 11.769163 127 V 5.349921 11.742714 128 V 5.414808 11.837094 129 V 5.748170 12.040150 130 V 5.778977 12.200520 131 V 6.859543 10.280336 132 V 6.890024 10.291951 133 V 6.962492 10.376039 134 V 6.985533 10.392120 135 V 6.999455 10.395107 136 V 7.067610 10.458863 137 V 7.142700 10.566778 138 V 7.180464 10.608151 139 V 7.301380 10.771067 140 V 7.334092 10.791053 141 V 23.889519 60.306523 142 V 23.973853 60.391977 143 V 49.921026 123.706504 144 V 49.957423 123.701303 Total kinetic energy from orbitals= 2.294913060572D+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: C2H6O2 ethylene glycol Storage needed: 62904 in NPA, 83503 in NBO (********** available) GSVD: LWork= 4902 too small for GESVD, short by 25983 words or 25983 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.09518 2 C 1 S Val( 2S) 1.01341 -0.25110 3 C 1 S Ryd( 3S) 0.00524 0.75864 4 C 1 S Ryd( 4S) 0.00047 0.79125 5 C 1 S Ryd( 5S) 0.00001 23.13423 6 C 1 px Val( 2p) 0.97932 -0.08856 7 C 1 px Ryd( 4p) 0.00504 0.73492 8 C 1 px Ryd( 3p) 0.00060 0.43672 9 C 1 px Ryd( 5p) 0.00016 2.62386 10 C 1 py Val( 2p) 0.90774 -0.08837 11 C 1 py Ryd( 4p) 0.00362 0.65880 12 C 1 py Ryd( 3p) 0.00027 0.43130 13 C 1 py Ryd( 5p) 0.00018 2.85190 14 C 1 pz Val( 2p) 1.11895 -0.09540 15 C 1 pz Ryd( 4p) 0.00193 0.70044 16 C 1 pz Ryd( 3p) 0.00017 0.40842 17 C 1 pz Ryd( 5p) 0.00019 2.75707 18 C 1 dxy Ryd( 3d) 0.00132 1.84854 19 C 1 dxy Ryd( 4d) 0.00046 2.94978 20 C 1 dxz Ryd( 3d) 0.00073 1.81170 21 C 1 dxz Ryd( 4d) 0.00016 2.82265 22 C 1 dyz Ryd( 3d) 0.00157 1.71603 23 C 1 dyz Ryd( 4d) 0.00017 2.76997 24 C 1 dx2y2 Ryd( 3d) 0.00185 1.90786 25 C 1 dx2y2 Ryd( 4d) 0.00024 2.92434 26 C 1 dz2 Ryd( 3d) 0.00150 1.90459 27 C 1 dz2 Ryd( 4d) 0.00013 3.00087 28 C 2 S Cor( 1S) 1.99925 -10.10290 29 C 2 S Val( 2S) 1.02541 -0.26381 30 C 2 S Ryd( 4S) 0.00511 0.79568 31 C 2 S Ryd( 3S) 0.00056 0.74819 32 C 2 S Ryd( 5S) 0.00001 23.13797 33 C 2 px Val( 2p) 1.00043 -0.10624 34 C 2 px Ryd( 4p) 0.00146 0.70559 35 C 2 px Ryd( 3p) 0.00067 0.29267 36 C 2 px Ryd( 5p) 0.00017 2.75069 37 C 2 py Val( 2p) 0.89253 -0.09161 38 C 2 py Ryd( 4p) 0.00315 0.66625 39 C 2 py Ryd( 3p) 0.00030 0.30073 40 C 2 py Ryd( 5p) 0.00019 2.89195 41 C 2 pz Val( 2p) 1.11423 -0.10218 42 C 2 pz Ryd( 4p) 0.00144 0.69929 43 C 2 pz Ryd( 3p) 0.00017 0.27650 44 C 2 pz Ryd( 5p) 0.00017 2.87369 45 C 2 dxy Ryd( 3d) 0.00182 1.74283 46 C 2 dxy Ryd( 4d) 0.00019 3.00542 47 C 2 dxz Ryd( 3d) 0.00109 1.71635 48 C 2 dxz Ryd( 4d) 0.00014 2.85414 49 C 2 dyz Ryd( 3d) 0.00105 1.67606 50 C 2 dyz Ryd( 4d) 0.00012 2.92271 51 C 2 dx2y2 Ryd( 3d) 0.00179 1.85061 52 C 2 dx2y2 Ryd( 4d) 0.00014 2.98566 53 C 2 dz2 Ryd( 3d) 0.00166 1.82650 54 C 2 dz2 Ryd( 4d) 0.00015 3.03585 55 O 3 S Cor( 1S) 1.99979 -18.93966 56 O 3 S Val( 2S) 1.68868 -0.91646 57 O 3 S Ryd( 3S) 0.00305 0.75122 58 O 3 S Ryd( 4S) 0.00023 1.54194 59 O 3 S Ryd( 5S) 0.00000 49.47576 60 O 3 px Val( 2p) 1.59179 -0.29916 61 O 3 px Ryd( 3p) 0.00346 0.63618 62 O 3 px Ryd( 4p) 0.00014 0.93713 63 O 3 px Ryd( 5p) 0.00002 5.24590 64 O 3 py Val( 2p) 1.65049 -0.31210 65 O 3 py Ryd( 3p) 0.00198 0.52245 66 O 3 py Ryd( 4p) 0.00036 0.83432 67 O 3 py Ryd( 5p) 0.00003 4.98498 68 O 3 pz Val( 2p) 1.81716 -0.31419 69 O 3 pz Ryd( 3p) 0.00176 0.53042 70 O 3 pz Ryd( 4p) 0.00022 0.90254 71 O 3 pz Ryd( 5p) 0.00003 5.02554 72 O 3 dxy Ryd( 3d) 0.00067 2.29572 73 O 3 dxy Ryd( 4d) 0.00003 6.96834 74 O 3 dxz Ryd( 3d) 0.00095 2.28251 75 O 3 dxz Ryd( 4d) 0.00003 6.90651 76 O 3 dyz Ryd( 3d) 0.00095 2.20845 77 O 3 dyz Ryd( 4d) 0.00002 6.90533 78 O 3 dx2y2 Ryd( 3d) 0.00065 2.30561 79 O 3 dx2y2 Ryd( 4d) 0.00004 6.97418 80 O 3 dz2 Ryd( 3d) 0.00128 2.09330 81 O 3 dz2 Ryd( 4d) 0.00004 6.79972 82 H 4 S Val( 1S) 0.52844 0.10816 83 H 4 S Ryd( 2S) 0.00062 0.72178 84 H 4 S Ryd( 3S) 0.00034 1.92161 85 H 4 px Ryd( 2p) 0.00099 2.40211 86 H 4 py Ryd( 2p) 0.00115 1.78982 87 H 4 pz Ryd( 2p) 0.00118 1.93446 88 H 5 S Val( 1S) 0.83639 -0.00391 89 H 5 S Ryd( 2S) 0.00150 0.63723 90 H 5 S Ryd( 3S) 0.00010 2.14155 91 H 5 px Ryd( 2p) 0.00019 2.24836 92 H 5 py Ryd( 2p) 0.00027 2.61837 93 H 5 pz Ryd( 2p) 0.00014 2.07262 94 H 6 S Val( 1S) 0.83336 -0.00101 95 H 6 S Ryd( 2S) 0.00181 0.68509 96 H 6 S Ryd( 3S) 0.00012 2.09266 97 H 6 px Ryd( 2p) 0.00012 2.06236 98 H 6 py Ryd( 2p) 0.00005 2.03884 99 H 6 pz Ryd( 2p) 0.00038 2.85563 100 O 7 S Cor( 1S) 1.99980 -18.91803 101 O 7 S Val( 2S) 1.68355 -0.89603 102 O 7 S Ryd( 3S) 0.00093 0.99805 103 O 7 S Ryd( 4S) 0.00017 2.11541 104 O 7 S Ryd( 5S) 0.00000 49.40177 105 O 7 px Val( 2p) 1.74480 -0.29813 106 O 7 px Ryd( 3p) 0.00171 0.60983 107 O 7 px Ryd( 4p) 0.00026 0.98341 108 O 7 px Ryd( 5p) 0.00002 5.07645 109 O 7 py Val( 2p) 1.40559 -0.27209 110 O 7 py Ryd( 3p) 0.00294 0.59736 111 O 7 py Ryd( 4p) 0.00022 0.92002 112 O 7 py Ryd( 5p) 0.00002 5.19606 113 O 7 pz Val( 2p) 1.89287 -0.29646 114 O 7 pz Ryd( 3p) 0.00273 0.54499 115 O 7 pz Ryd( 4p) 0.00013 0.94362 116 O 7 pz Ryd( 5p) 0.00002 4.90835 117 O 7 dxy Ryd( 3d) 0.00125 2.45941 118 O 7 dxy Ryd( 4d) 0.00007 7.14123 119 O 7 dxz Ryd( 3d) 0.00180 2.02683 120 O 7 dxz Ryd( 4d) 0.00002 6.82990 121 O 7 dyz Ryd( 3d) 0.00040 2.12663 122 O 7 dyz Ryd( 4d) 0.00003 6.92627 123 O 7 dx2y2 Ryd( 3d) 0.00099 2.20452 124 O 7 dx2y2 Ryd( 4d) 0.00002 7.02759 125 O 7 dz2 Ryd( 3d) 0.00126 2.10787 126 O 7 dz2 Ryd( 4d) 0.00001 6.87520 127 H 8 S Val( 1S) 0.52564 0.12964 128 H 8 S Ryd( 2S) 0.00099 0.98374 129 H 8 S Ryd( 3S) 0.00048 1.78422 130 H 8 px Ryd( 2p) 0.00105 2.02546 131 H 8 py Ryd( 2p) 0.00062 2.51462 132 H 8 pz Ryd( 2p) 0.00137 1.75218 133 H 9 S Val( 1S) 0.83614 0.00769 134 H 9 S Ryd( 2S) 0.00176 0.66619 135 H 9 S Ryd( 3S) 0.00013 2.14463 136 H 9 px Ryd( 2p) 0.00014 2.08129 137 H 9 py Ryd( 2p) 0.00006 2.02936 138 H 9 pz Ryd( 2p) 0.00040 2.86106 139 H 10 S Val( 1S) 0.81906 0.00901 140 H 10 S Ryd( 2S) 0.00078 0.64132 141 H 10 S Ryd( 3S) 0.00011 2.14470 142 H 10 px Ryd( 2p) 0.00021 2.29311 143 H 10 py Ryd( 2p) 0.00026 2.63074 144 H 10 pz Ryd( 2p) 0.00014 2.08571 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.04468 1.99925 4.01942 0.02601 6.04468 C 2 -0.05340 1.99925 4.03259 0.02155 6.05340 O 3 -0.76383 1.99979 6.74812 0.01593 8.76383 H 4 0.46728 0.00000 0.52844 0.00428 0.53272 H 5 0.16142 0.00000 0.83639 0.00219 0.83858 H 6 0.16418 0.00000 0.83336 0.00247 0.83582 O 7 -0.74163 1.99980 6.72681 0.01502 8.74163 H 8 0.46985 0.00000 0.52564 0.00451 0.53015 H 9 0.16138 0.00000 0.83614 0.00248 0.83862 H 10 0.17944 0.00000 0.81906 0.00150 0.82056 ======================================================================= * Total * -0.00000 7.99809 25.90597 0.09594 34.00000 Natural Population -------------------------------------------------------- Core 7.99809 ( 99.9761% of 8) Valence 25.90597 ( 99.6383% of 26) Natural Minimal Basis 33.90406 ( 99.7178% of 34) Natural Rydberg Basis 0.09594 ( 0.2822% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.01)3S( 0.01)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.03)2p( 3.01)4S( 0.01)3d( 0.01)4p( 0.01) O 3 [core]2S( 1.69)2p( 5.06)3p( 0.01) H 4 1S( 0.53) H 5 1S( 0.84) H 6 1S( 0.83) O 7 [core]2S( 1.68)2p( 5.04)3p( 0.01)3d( 0.01) H 8 1S( 0.53) H 9 1S( 0.84) H 10 1S( 0.82) 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 33.77631 0.22369 4 9 0 4 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99808 ( 99.976% of 8) Valence Lewis 25.77823 ( 99.147% of 26) ================== ============================ Total Lewis 33.77631 ( 99.342% of 34) ----------------------------------------------------- Valence non-Lewis 0.17273 ( 0.508% of 34) Rydberg non-Lewis 0.05096 ( 0.150% of 34) ================== ============================ Total non-Lewis 0.22369 ( 0.658% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99007) BD ( 1) C 1 - C 2 ( 49.31%) 0.7022* C 1 s( 29.55%)p 2.38( 70.35%)d 0.00( 0.11%) 0.0002 0.5433 -0.0154 -0.0056 0.0003 -0.7787 0.0097 0.0117 0.0025 0.0050 -0.0134 -0.0025 -0.0019 -0.3109 -0.0021 0.0031 -0.0022 0.0048 -0.0024 0.0186 -0.0001 -0.0035 0.0018 0.0247 -0.0013 -0.0088 0.0005 ( 50.69%) 0.7119* C 2 s( 29.55%)p 2.38( 70.34%)d 0.00( 0.10%) 0.0001 0.5433 -0.0192 -0.0056 0.0002 0.7817 -0.0035 -0.0148 0.0013 -0.0194 -0.0033 -0.0045 0.0002 0.3028 0.0032 -0.0046 0.0023 -0.0092 0.0036 0.0197 -0.0011 0.0007 -0.0012 0.0221 0.0009 -0.0068 -0.0008 2. (1.99533) BD ( 1) C 1 - O 7 ( 33.64%) 0.5800* C 1 s( 22.49%)p 3.44( 77.32%)d 0.01( 0.19%) -0.0000 -0.4703 0.0607 -0.0037 0.0015 -0.4298 0.0497 -0.0007 0.0021 0.7160 -0.0308 -0.0070 -0.0071 0.2683 -0.0151 -0.0006 -0.0036 0.0151 0.0212 0.0089 0.0065 -0.0174 -0.0091 0.0227 -0.0001 0.0154 0.0034 ( 66.36%) 0.8146* O 7 s( 29.56%)p 2.38( 70.32%)d 0.00( 0.12%) -0.0000 -0.5434 -0.0194 0.0013 0.0000 0.4221 0.0053 -0.0123 -0.0010 -0.6654 0.0131 0.0057 -0.0015 -0.2861 0.0003 0.0041 0.0007 0.0216 0.0023 0.0199 -0.0020 -0.0132 -0.0012 -0.0010 0.0007 0.0135 -0.0017 3. (1.98554) BD ( 1) C 1 - H 9 ( 58.77%) 0.7666* C 1 s( 24.44%)p 3.09( 75.47%)d 0.00( 0.09%) 0.0000 0.4934 0.0299 0.0015 0.0002 -0.0035 -0.0095 0.0027 0.0006 -0.0059 -0.0042 -0.0011 -0.0002 0.8685 0.0164 0.0032 0.0034 0.0039 -0.0001 -0.0048 0.0019 0.0013 -0.0022 0.0045 -0.0036 0.0285 0.0057 ( 41.23%) 0.6421* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0051 -0.0002 -0.0024 -0.0005 -0.0191 4. (1.97820) BD ( 1) C 1 - H 10 ( 59.09%) 0.7687* C 1 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.10%) -0.0001 0.4887 0.0194 0.0026 0.0003 0.4530 0.0011 0.0082 0.0014 0.6931 0.0212 0.0012 0.0031 -0.2712 -0.0121 -0.0020 -0.0019 0.0207 0.0034 -0.0031 -0.0056 -0.0186 0.0008 -0.0086 -0.0027 -0.0062 -0.0033 ( 40.91%) 0.6396* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 -0.0001 -0.0120 -0.0151 0.0043 5. (1.99570) BD ( 1) C 2 - O 3 ( 32.84%) 0.5731* C 2 s( 21.63%)p 3.61( 78.15%)d 0.01( 0.23%) 0.0001 0.4617 -0.0550 0.0115 -0.0009 -0.4460 0.0284 -0.0021 0.0008 -0.7093 0.0345 -0.0015 0.0052 0.2775 -0.0182 0.0023 -0.0036 0.0345 0.0031 -0.0084 -0.0064 -0.0181 -0.0084 -0.0133 -0.0087 -0.0172 -0.0016 ( 67.16%) 0.8195* O 3 s( 29.49%)p 2.39( 70.45%)d 0.00( 0.06%) 0.0000 0.5424 0.0264 -0.0020 -0.0001 0.3578 -0.0092 -0.0050 0.0020 0.6953 -0.0142 -0.0122 0.0001 -0.3041 0.0032 0.0073 0.0016 0.0068 0.0027 -0.0025 -0.0022 -0.0200 -0.0011 -0.0120 -0.0021 -0.0017 -0.0014 6. (1.98433) BD ( 1) C 2 - H 5 ( 58.64%) 0.7658* C 2 s( 24.59%)p 3.06( 75.31%)d 0.00( 0.10%) -0.0001 0.4953 0.0235 -0.0014 0.0002 -0.4330 -0.0020 -0.0050 0.0010 0.6997 0.0112 0.0038 0.0014 0.2753 0.0095 0.0006 0.0011 -0.0220 -0.0021 -0.0030 -0.0044 0.0167 0.0019 -0.0098 -0.0034 -0.0073 -0.0029 ( 41.36%) 0.6431* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0040 -0.0002 0.0109 -0.0153 -0.0049 7. (1.98694) BD ( 1) C 2 - H 6 ( 58.78%) 0.7667* C 2 s( 24.62%)p 3.06( 75.28%)d 0.00( 0.10%) -0.0000 -0.4955 -0.0263 -0.0012 -0.0001 0.0080 -0.0012 -0.0002 0.0003 0.0148 0.0059 0.0009 -0.0003 0.8673 0.0137 0.0024 0.0021 0.0045 -0.0016 0.0002 0.0013 -0.0040 0.0011 -0.0045 0.0023 -0.0308 -0.0046 ( 41.22%) 0.6420* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0042 0.0004 -0.0001 0.0006 -0.0188 8. (1.99013) BD ( 1) O 3 - H 4 ( 73.59%) 0.8579* O 3 s( 21.08%)p 3.74( 78.83%)d 0.00( 0.08%) 0.0001 -0.4591 -0.0020 -0.0070 0.0001 0.7582 -0.0252 0.0055 0.0001 0.1566 -0.0228 0.0047 0.0020 0.4333 -0.0032 0.0006 -0.0017 0.0004 0.0006 -0.0241 -0.0035 0.0041 -0.0028 -0.0131 -0.0040 -0.0023 -0.0000 ( 26.41%) 0.5139* H 4 s( 99.86%)p 0.00( 0.14%) -0.9993 0.0009 -0.0017 -0.0321 -0.0073 -0.0181 9. (1.98886) BD ( 1) O 7 - H 8 ( 73.86%) 0.8594* O 7 s( 20.88%)p 3.79( 79.03%)d 0.00( 0.09%) 0.0001 -0.4569 -0.0037 -0.0064 0.0001 0.4666 -0.0022 -0.0029 -0.0024 0.7379 -0.0416 0.0038 0.0014 -0.1619 -0.0041 0.0004 0.0014 -0.0199 -0.0064 0.0146 -0.0012 0.0072 0.0031 -0.0026 0.0009 0.0143 0.0002 ( 26.14%) 0.5112* H 8 s( 99.87%)p 0.00( 0.13%) -0.9993 -0.0044 -0.0007 -0.0216 -0.0287 0.0069 10. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0001 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 0.0000 0.0000 -0.0000 11. (1.99925) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0001 -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 0.0000 0.0000 -0.0000 12. (1.99979) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0000 -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 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99980) CR ( 1) O 7 s(100.00%) 1.0000 0.0001 -0.0000 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 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 14. (1.98401) LP ( 1) O 3 s( 49.08%)p 1.04( 50.89%)d 0.00( 0.04%) 0.0000 0.7004 -0.0147 -0.0021 0.0001 0.1742 0.0052 0.0020 0.0011 -0.3832 -0.0004 0.0023 -0.0011 0.5758 0.0056 0.0028 0.0017 0.0090 -0.0016 -0.0043 -0.0001 0.0118 -0.0004 0.0055 -0.0008 -0.0106 0.0016 15. (1.96170) LP ( 2) O 3 s( 0.40%)p99.99( 99.53%)d 0.18( 0.07%) 0.0000 0.0630 -0.0042 0.0001 0.0000 0.5145 0.0134 0.0024 -0.0005 -0.5857 -0.0134 -0.0010 0.0008 -0.6220 -0.0146 -0.0031 0.0015 0.0130 -0.0020 -0.0031 -0.0003 0.0042 -0.0013 0.0012 0.0011 0.0221 -0.0034 16. (1.98075) LP ( 1) O 7 s( 49.47%)p 1.02( 50.49%)d 0.00( 0.04%) -0.0001 0.7032 -0.0120 -0.0023 0.0001 0.6099 0.0037 0.0018 0.0024 -0.0303 0.0002 0.0047 0.0000 -0.3633 -0.0035 -0.0018 -0.0008 0.0019 -0.0002 0.0130 -0.0006 -0.0001 -0.0001 -0.0154 0.0011 0.0000 0.0005 17. (1.95664) LP ( 2) O 7 s( 0.09%)p99.99( 99.83%)d 0.97( 0.09%) -0.0000 0.0296 -0.0003 0.0027 0.0001 0.4800 0.0104 -0.0011 -0.0004 -0.0941 -0.0025 0.0002 -0.0001 0.8708 0.0219 0.0057 -0.0018 0.0013 0.0004 -0.0176 0.0023 -0.0044 0.0018 -0.0135 0.0018 0.0182 -0.0016 18. (0.00534) RY*( 1) C 1 s( 5.73%)p13.60( 77.92%)d 2.85( 16.35%) 0.0000 0.0248 0.2287 -0.0632 -0.0200 0.0424 0.7409 0.0419 -0.1040 -0.0577 -0.2686 -0.1234 0.0793 -0.0109 -0.3423 0.0412 -0.0004 0.0127 0.0105 -0.0160 0.0759 -0.2052 0.0948 0.2805 -0.1573 0.0062 -0.0517 19. (0.00299) RY*( 2) C 1 s( 11.99%)p 6.83( 81.87%)d 0.51( 6.14%) 0.0000 0.0069 0.3459 0.0106 -0.0100 0.0218 -0.3130 0.0581 -0.0317 -0.0071 -0.7755 0.0633 -0.0193 -0.0326 0.3039 -0.1255 0.0284 -0.1265 -0.0765 -0.0093 0.0815 -0.0513 0.0228 0.1251 -0.0283 0.1133 0.0186 20. (0.00225) RY*( 3) C 1 s( 25.74%)p 0.82( 21.21%)d 2.06( 53.05%) -0.0000 0.0088 0.4972 0.0977 -0.0244 -0.0120 0.0601 -0.2790 0.0197 -0.0210 0.1780 0.1076 0.1398 -0.0352 -0.0345 -0.0957 0.2350 0.2036 0.0409 -0.3017 0.0579 0.4942 -0.0772 -0.0546 -0.1259 0.3177 0.1520 21. (0.00154) RY*( 4) C 1 s( 6.18%)p 2.04( 12.59%)d13.14( 81.23%) -0.0000 -0.0013 0.2018 -0.1450 -0.0068 -0.0137 -0.0772 -0.2524 0.0522 -0.0217 -0.0967 0.1011 0.0322 0.0036 -0.1336 0.0603 -0.1038 0.5383 -0.2489 0.0784 0.0963 -0.3467 0.1476 -0.5063 -0.0257 -0.2054 0.0625 22. (0.00081) RY*( 5) C 1 s( 3.64%)p16.07( 58.45%)d10.42( 37.91%) -0.0000 -0.0067 0.1402 -0.1242 0.0354 0.0094 0.1421 0.2332 0.0338 -0.0241 0.2435 -0.3081 -0.0982 -0.0193 0.5364 -0.2231 -0.0803 0.3496 0.1420 0.2972 0.0377 -0.1621 0.0770 0.0581 -0.0890 0.3203 0.0292 23. (0.00050) RY*( 6) C 1 s( 50.69%)p 0.66( 33.47%)d 0.31( 15.84%) -0.0000 0.0088 -0.1196 0.7018 0.0014 -0.0029 0.3171 -0.2792 0.1541 0.0043 -0.0535 0.0093 0.0245 0.0006 0.3155 -0.1181 0.1239 -0.1295 0.0334 0.0179 0.1669 -0.1735 0.0370 -0.2074 0.1615 -0.0818 0.0714 24. (0.00040) RY*( 7) C 1 s( 21.92%)p 2.80( 61.49%)d 0.76( 16.59%) -0.0000 -0.0040 0.2181 0.4142 0.0091 0.0004 -0.3556 0.1378 0.3782 -0.0237 0.0946 -0.1962 -0.1882 -0.0064 -0.4894 -0.0121 0.0572 0.0500 0.1304 0.1577 0.0778 -0.2281 0.0110 0.1699 -0.1092 0.1434 -0.0446 25. (0.00020) RY*( 8) C 1 s( 13.19%)p 3.32( 43.79%)d 3.26( 43.01%) -0.0000 -0.0057 0.3343 -0.1129 -0.0859 -0.0020 -0.0527 -0.0515 0.1991 -0.0072 0.2916 0.2661 0.3928 0.0027 0.2055 0.0234 0.1997 -0.2370 -0.0588 0.2657 0.0274 -0.1749 -0.0528 0.2276 -0.1996 -0.3879 -0.1540 26. (0.00007) RY*( 9) C 1 s( 6.17%)p 7.04( 43.43%)d 8.17( 50.40%) 27. (0.00003) RY*(10) C 1 s( 2.25%)p 6.07( 13.65%)d37.38( 84.10%) 28. (0.00002) RY*(11) C 1 s( 15.26%)p 0.97( 14.87%)d 4.58( 69.87%) 29. (0.00000) RY*(12) C 1 s( 13.21%)p 6.11( 80.69%)d 0.46( 6.10%) 30. (0.00000) RY*(13) C 1 s( 8.48%)p 8.78( 74.51%)d 2.00( 17.00%) 31. (0.00000) RY*(14) C 1 s( 1.80%)p 1.22( 2.20%)d53.37( 96.01%) 32. (0.00000) RY*(15) C 1 s( 98.15%)p 0.01( 0.53%)d 0.01( 1.32%) 33. (0.00000) RY*(16) C 1 s( 1.51%)p 3.68( 5.57%)d61.39( 92.91%) 34. (0.00000) RY*(17) C 1 s( 2.44%)p28.12( 68.74%)d11.79( 28.81%) 35. (0.00000) RY*(18) C 1 s( 0.20%)p14.28( 2.89%)d99.99( 96.91%) 36. (0.00000) RY*(19) C 1 s( 8.56%)p 8.36( 71.61%)d 2.32( 19.83%) 37. (0.00000) RY*(20) C 1 s( 2.08%)p21.26( 44.23%)d25.82( 53.70%) 38. (0.00000) RY*(21) C 1 s( 0.31%)p99.99( 85.55%)d45.11( 14.14%) 39. (0.00000) RY*(22) C 1 s( 0.09%)p18.85( 1.62%)d99.99( 98.30%) 40. (0.00440) RY*( 1) C 2 s( 37.44%)p 1.30( 48.70%)d 0.37( 13.86%) -0.0000 0.0192 0.5948 0.1422 -0.0089 -0.0120 0.0800 0.1202 0.0366 -0.0550 -0.6380 0.0831 0.0863 0.0375 0.1930 0.0137 -0.0379 -0.2634 0.1422 -0.0086 0.0464 -0.0221 0.0236 -0.1395 0.0203 0.1543 -0.0453 41. (0.00238) RY*( 2) C 2 s( 1.44%)p39.31( 56.43%)d29.35( 42.13%) 0.0000 -0.0015 0.1183 0.0136 -0.0134 0.0401 0.5341 0.3418 -0.0864 0.0243 0.2649 0.1802 0.0660 -0.0029 -0.1968 0.0777 -0.0273 0.1560 -0.0611 -0.1564 0.0896 -0.1298 0.0018 -0.5697 0.1301 -0.0492 0.0003 42. (0.00153) RY*( 3) C 2 s( 3.62%)p 4.73( 17.14%)d21.89( 79.24%) 0.0000 0.0019 -0.0680 0.1775 -0.0088 0.0016 0.0814 0.0717 -0.0019 0.0242 -0.1073 0.0827 -0.1204 0.0121 -0.2693 0.0700 -0.2206 0.0791 0.1614 -0.5307 0.1769 -0.3965 0.0035 0.4405 0.0051 0.1795 0.2523 43. (0.00143) RY*( 4) C 2 s( 13.53%)p 4.08( 55.24%)d 2.31( 31.23%) 0.0000 -0.0061 -0.1418 0.3373 0.0369 -0.0044 0.2615 0.0074 -0.1134 0.0165 -0.3239 -0.1558 -0.2111 0.0056 -0.5113 0.1696 0.0830 0.1470 0.0030 0.2854 0.0198 0.4208 -0.1512 0.0773 -0.0170 0.0403 -0.0323 44. (0.00083) RY*( 5) C 2 s( 8.48%)p 5.42( 46.00%)d 5.37( 45.52%) -0.0000 -0.0052 0.2392 -0.1655 0.0143 0.0001 -0.1988 -0.1156 0.0724 -0.0233 0.3021 -0.2787 0.0526 0.0263 -0.3756 0.2843 -0.0837 -0.4045 -0.0836 0.0388 0.0914 -0.0051 -0.1641 -0.1366 -0.0299 0.4731 0.0666 45. (0.00036) RY*( 6) C 2 s( 18.59%)p 3.55( 65.99%)d 0.83( 15.42%) -0.0000 -0.0085 0.2461 0.3522 -0.0341 0.0019 0.2275 -0.3381 -0.5118 -0.0070 0.2957 0.1305 0.0005 0.0042 0.2111 -0.0212 -0.2870 -0.0054 -0.1738 0.1965 -0.0042 -0.0311 0.0762 0.1882 -0.1533 0.1339 -0.0414 46. (0.00030) RY*( 7) C 2 s( 12.35%)p 5.46( 67.47%)d 1.63( 20.18%) -0.0000 0.0081 0.0452 0.3484 0.0021 0.0046 -0.6229 0.1723 -0.2482 -0.0092 0.0050 0.3182 0.0517 -0.0028 -0.2956 0.0617 -0.0121 -0.1123 -0.1176 0.0142 0.0895 -0.0501 0.0982 -0.1810 -0.0398 -0.3428 0.0561 47. (0.00024) RY*( 8) C 2 s( 3.93%)p11.24( 44.15%)d13.22( 51.92%) -0.0000 -0.0038 0.1531 0.0837 0.0940 0.0056 0.2070 -0.2923 0.0317 -0.0177 0.0847 -0.1464 -0.3660 -0.0091 -0.0299 -0.1319 0.3618 -0.4144 -0.1037 -0.3460 0.0799 0.0682 0.0210 -0.0387 -0.1517 -0.4094 0.1160 48. (0.00005) RY*( 9) C 2 s( 39.18%)p 1.04( 40.81%)d 0.51( 20.02%) 49. (0.00003) RY*(10) C 2 s( 3.46%)p15.08( 52.13%)d12.85( 44.41%) 50. (0.00000) RY*(11) C 2 s( 2.21%)p41.91( 92.52%)d 2.39( 5.27%) 51. (0.00000) RY*(12) C 2 s( 0.81%)p96.10( 78.06%)d26.01( 21.13%) 52. (0.00000) RY*(13) C 2 s( 97.99%)p 0.01( 0.99%)d 0.01( 1.02%) 53. (0.00000) RY*(14) C 2 s( 3.68%)p 6.76( 24.88%)d19.42( 71.45%) 54. (0.00000) RY*(15) C 2 s( 15.74%)p 3.75( 58.97%)d 1.61( 25.28%) 55. (0.00000) RY*(16) C 2 s( 0.97%)p 6.26( 6.05%)d96.15( 92.98%) 56. (0.00000) RY*(17) C 2 s( 9.78%)p 2.77( 27.04%)d 6.46( 63.19%) 57. (0.00000) RY*(18) C 2 s( 1.76%)p 1.84( 3.25%)d53.88( 94.99%) 58. (0.00001) RY*(19) C 2 s( 15.00%)p 4.58( 68.64%)d 1.09( 16.36%) 59. (0.00000) RY*(20) C 2 s( 1.67%)p 2.63( 4.39%)d56.18( 93.94%) 60. (0.00000) RY*(21) C 2 s( 7.04%)p 5.33( 37.57%)d 7.86( 55.38%) 61. (0.00000) RY*(22) C 2 s( 0.96%)p 4.68( 4.48%)d98.69( 94.56%) 62. (0.00352) RY*( 1) O 3 s( 37.46%)p 1.57( 58.64%)d 0.10( 3.90%) 0.0000 0.0025 0.6082 0.0684 0.0017 -0.0059 -0.7098 -0.0461 -0.0050 -0.0258 0.2138 -0.1004 0.0357 0.0003 -0.1162 0.0925 -0.0262 0.1165 0.0245 0.0134 0.0012 0.0839 0.0003 0.1273 0.0202 -0.0259 -0.0175 63. (0.00176) RY*( 2) O 3 s( 2.05%)p43.87( 89.95%)d 3.90( 7.99%) 0.0000 0.0028 0.1375 0.0400 0.0014 -0.0150 0.1329 -0.0685 0.0090 0.0029 -0.4498 0.0667 -0.0079 0.0088 -0.8109 0.1082 -0.0268 -0.0248 0.0272 0.1217 0.0262 0.1581 0.0259 -0.1075 -0.0198 -0.1587 -0.0169 64. (0.00057) RY*( 3) O 3 s( 61.03%)p 0.47( 28.90%)d 0.17( 10.07%) -0.0000 -0.0055 0.6691 -0.4032 0.0027 0.0049 0.4786 -0.0859 0.0546 -0.0112 0.0454 0.0336 0.0894 0.0133 0.1728 0.0886 -0.0194 -0.2606 0.0346 -0.0331 0.0262 0.0521 -0.0357 -0.1019 -0.0104 0.1236 -0.0085 65. (0.00020) RY*( 4) O 3 s( 1.29%)p63.98( 82.47%)d12.60( 16.24%) -0.0000 0.0098 -0.0383 0.1029 0.0272 0.0177 0.0878 0.2782 0.1085 0.0202 0.5653 0.3077 0.1555 0.0047 -0.3613 -0.3933 -0.0592 -0.1960 0.0187 0.0908 -0.0285 0.1483 -0.0272 0.0278 0.0485 0.2853 -0.0854 66. (0.00013) RY*( 5) O 3 s( 1.96%)p13.32( 26.07%)d36.77( 71.97%) 0.0000 0.0049 0.0903 0.1062 -0.0105 -0.0190 -0.1819 0.1033 0.0793 -0.0132 -0.1829 0.3951 -0.0350 0.0063 0.1127 0.0553 0.0595 0.1654 -0.1347 0.0765 -0.1079 -0.2094 -0.0181 -0.7076 0.0205 0.3200 -0.0951 67. (0.00008) RY*( 6) O 3 s( 33.99%)p 1.09( 37.14%)d 0.85( 28.88%) 68. (0.00005) RY*( 7) O 3 s( 3.91%)p17.15( 67.15%)d 7.39( 28.94%) 69. (0.00000) RY*( 8) O 3 s( 46.42%)p 0.91( 42.18%)d 0.25( 11.39%) 70. (0.00001) RY*( 9) O 3 s( 7.43%)p 4.14( 30.73%)d 8.33( 61.84%) 71. (0.00000) RY*(10) O 3 s( 0.85%)p99.99( 95.84%)d 3.89( 3.31%) 72. (0.00000) RY*(11) O 3 s( 0.27%)p99.99( 98.41%)d 4.95( 1.32%) 73. (0.00000) RY*(12) O 3 s( 0.06%)p99.99( 99.26%)d10.71( 0.68%) 74. (0.00000) RY*(13) O 3 s( 99.90%)p 0.00( 0.07%)d 0.00( 0.03%) 75. (0.00000) RY*(14) O 3 s( 0.14%)p10.42( 1.50%)d99.99( 98.35%) 76. (0.00001) RY*(15) O 3 s( 0.61%)p20.27( 12.41%)d99.99( 86.98%) 77. (0.00000) RY*(16) O 3 s( 0.03%)p40.90( 1.26%)d99.99( 98.71%) 78. (0.00000) RY*(17) O 3 s( 0.27%)p55.96( 15.24%)d99.99( 84.49%) 79. (0.00000) RY*(18) O 3 s( 0.23%)p 4.24( 0.98%)d99.99( 98.79%) 80. (0.00000) RY*(19) O 3 s( 0.73%)p99.99( 97.09%)d 3.00( 2.18%) 81. (0.00000) RY*(20) O 3 s( 1.17%)p 2.76( 3.23%)d81.74( 95.60%) 82. (0.00000) RY*(21) O 3 s( 0.05%)p99.99( 10.90%)d99.99( 89.05%) 83. (0.00000) RY*(22) O 3 s( 0.09%)p 9.43( 0.87%)d99.99( 99.04%) 84. (0.00164) RY*( 1) H 4 s( 0.07%)p99.99( 99.93%) -0.0003 0.0217 -0.0138 -0.4867 0.5833 0.6497 85. (0.00108) RY*( 2) H 4 s( 26.52%)p 2.77( 73.48%) -0.0004 0.4487 0.2528 0.1423 0.6749 -0.5089 86. (0.00055) RY*( 3) H 4 s( 85.15%)p 0.17( 14.85%) 0.0088 0.8446 -0.3716 -0.2083 -0.3120 0.0880 87. (0.00024) RY*( 4) H 4 s( 84.76%)p 0.18( 15.24%) 0.0021 0.2232 0.8932 -0.1413 -0.3126 0.1864 88. (0.00002) RY*( 5) H 4 s( 3.64%)p26.44( 96.36%) 89. (0.00152) RY*( 1) H 5 s( 98.99%)p 0.01( 1.01%) -0.0048 0.9949 0.0027 0.0714 -0.0212 0.0674 90. (0.00016) RY*( 2) H 5 s( 31.84%)p 2.14( 68.16%) -0.0015 -0.0815 0.5583 0.4817 -0.0003 0.6705 91. (0.00009) RY*( 3) H 5 s( 37.99%)p 1.63( 62.01%) 92. (0.00004) RY*( 4) H 5 s( 25.64%)p 2.90( 74.36%) 93. (0.00005) RY*( 5) H 5 s( 5.57%)p16.95( 94.43%) 94. (0.00184) RY*( 1) H 6 s( 99.07%)p 0.01( 0.93%) -0.0048 0.9953 0.0004 0.0887 0.0151 0.0342 95. (0.00016) RY*( 2) H 6 s( 42.37%)p 1.36( 57.63%) -0.0047 -0.0583 0.6483 0.6128 -0.3651 0.2597 96. (0.00010) RY*( 3) H 6 s( 47.62%)p 1.10( 52.38%) 97. (0.00006) RY*( 4) H 6 s( 7.19%)p12.91( 92.81%) 98. (0.00002) RY*( 5) H 6 s( 3.78%)p25.45( 96.22%) 99. (0.00265) RY*( 1) O 7 s( 1.15%)p81.88( 94.25%)d 4.00( 4.60%) -0.0000 -0.0007 0.1033 -0.0288 0.0000 -0.0068 0.6065 0.0323 0.0037 0.0008 -0.1006 0.0055 0.0142 -0.0180 0.7426 -0.0887 0.0585 -0.1009 -0.0250 0.0329 0.0153 -0.1251 -0.0348 0.0474 0.0159 -0.1196 -0.0158 100. (0.00090) RY*( 2) O 7 s( 3.21%)p24.96( 80.08%)d 5.21( 16.71%) -0.0000 -0.0016 0.1036 0.1459 0.0082 -0.0014 -0.6931 -0.0835 -0.0199 0.0013 -0.0829 -0.0330 -0.0689 -0.0065 0.5462 0.0394 0.0228 0.1145 0.0659 0.0853 0.0479 -0.1010 -0.0375 -0.3203 -0.0621 -0.1435 -0.0372 101. (0.00026) RY*( 3) O 7 s( 35.22%)p 1.48( 52.20%)d 0.36( 12.59%) 0.0000 -0.0025 0.4424 -0.3951 0.0175 0.0167 -0.1401 -0.1159 0.0106 0.0209 0.6428 0.0699 0.1558 -0.0070 0.1337 0.1667 0.0078 0.0123 -0.0049 -0.0461 0.0103 -0.1140 -0.0108 0.2849 0.0772 0.1525 -0.0005 102. (0.00014) RY*( 4) O 7 s( 8.50%)p 9.79( 83.19%)d 0.98( 8.31%) -0.0000 0.0005 0.2842 0.0646 0.0079 -0.0069 0.0240 -0.0104 -0.0339 -0.0071 -0.1381 0.8765 -0.1063 -0.0041 -0.0699 -0.1615 0.0172 0.0037 -0.0278 -0.1372 0.0467 -0.0554 0.0817 -0.1831 0.0387 0.1271 -0.0195 103. (0.00007) RY*( 5) O 7 s( 29.64%)p 1.28( 37.98%)d 1.09( 32.38%) 104. (0.00004) RY*( 6) O 7 s( 26.23%)p 1.91( 50.08%)d 0.90( 23.68%) 105. (0.00002) RY*( 7) O 7 s( 8.09%)p 2.68( 21.63%)d 8.69( 70.28%) 106. (0.00000) RY*( 8) O 7 s( 99.90%)p 0.00( 0.08%)d 0.00( 0.02%) 107. (0.00000) RY*( 9) O 7 s( 1.02%)p95.34( 97.50%)d 1.44( 1.48%) 108. (0.00000) RY*(10) O 7 s( 0.22%)p99.99( 96.53%)d15.02( 3.26%) 109. (0.00000) RY*(11) O 7 s( 5.76%)p15.78( 90.81%)d 0.60( 3.44%) 110. (0.00000) RY*(12) O 7 s( 0.13%)p99.99( 98.80%)d 8.24( 1.07%) 111. (0.00000) RY*(13) O 7 s( 0.88%)p52.65( 46.15%)d60.45( 52.98%) 112. (0.00000) RY*(14) O 7 s( 0.06%)p12.19( 0.74%)d99.99( 99.20%) 113. (0.00001) RY*(15) O 7 s( 2.00%)p 2.87( 5.75%)d46.04( 92.24%) 114. (0.00000) RY*(16) O 7 s( 0.09%)p 2.73( 0.26%)d99.99( 99.65%) 115. (0.00000) RY*(17) O 7 s( 0.98%)p 9.27( 9.05%)d92.20( 89.98%) 116. (0.00000) RY*(18) O 7 s( 0.07%)p18.90( 1.25%)d99.99( 98.68%) 117. (0.00000) RY*(19) O 7 s( 74.05%)p 0.23( 17.23%)d 0.12( 8.72%) 118. (0.00000) RY*(20) O 7 s( 0.68%)p 7.06( 4.83%)d99.99( 94.49%) 119. (0.00000) RY*(21) O 7 s( 1.95%)p 5.88( 11.48%)d44.35( 86.57%) 120. (0.00000) RY*(22) O 7 s( 0.19%)p 2.53( 0.48%)d99.99( 99.33%) 121. (0.00156) RY*( 1) H 8 s( 3.11%)p31.15( 96.89%) -0.0026 0.1464 0.0983 0.4436 -0.0588 0.8767 122. (0.00114) RY*( 2) H 8 s( 70.62%)p 0.42( 29.38%) -0.0051 0.8396 0.0340 -0.3946 0.3630 0.0799 123. (0.00068) RY*( 3) H 8 s( 31.32%)p 2.19( 68.68%) -0.0114 0.4827 -0.2829 0.6687 -0.2739 -0.4057 124. (0.00045) RY*( 4) H 8 s( 91.63%)p 0.09( 8.37%) -0.0050 0.0916 0.9528 0.1821 -0.0551 -0.2179 125. (0.00001) RY*( 5) H 8 s( 3.46%)p27.89( 96.54%) 126. (0.00178) RY*( 1) H 9 s( 99.96%)p 0.00( 0.04%) -0.0054 0.9998 -0.0002 -0.0072 -0.0076 -0.0160 127. (0.00019) RY*( 2) H 9 s( 46.38%)p 1.16( 53.62%) -0.0042 -0.0086 0.6810 -0.6904 -0.1989 -0.1412 128. (0.00009) RY*( 3) H 9 s( 47.85%)p 1.09( 52.15%) 129. (0.00006) RY*( 4) H 9 s( 5.83%)p16.15( 94.17%) 130. (0.00005) RY*( 5) H 9 s( 0.01%)p 1.00( 99.99%) 131. (0.00080) RY*( 1) H 10 s( 97.87%)p 0.02( 2.13%) -0.0037 0.9893 0.0068 -0.1396 -0.0418 -0.0054 132. (0.00016) RY*( 2) H 10 s( 28.77%)p 2.48( 71.23%) -0.0030 -0.0664 0.5323 -0.3784 -0.1234 -0.7442 133. (0.00011) RY*( 3) H 10 s( 13.44%)p 6.44( 86.56%) -0.0001 -0.0566 0.3622 -0.5721 0.5713 0.4603 134. (0.00008) RY*( 4) H 10 s( 53.11%)p 0.88( 46.89%) 135. (0.00002) RY*( 5) H 10 s( 6.84%)p13.62( 93.16%) 136. (0.02718) BD*( 1) C 1 - C 2 ( 50.69%) 0.7119* C 1 s( 29.55%)p 2.38( 70.35%)d 0.00( 0.11%) 0.0002 0.5433 -0.0154 -0.0056 0.0003 -0.7787 0.0097 0.0117 0.0025 0.0050 -0.0134 -0.0025 -0.0019 -0.3109 -0.0021 0.0031 -0.0022 0.0048 -0.0024 0.0186 -0.0001 -0.0035 0.0018 0.0247 -0.0013 -0.0088 0.0005 ( 49.31%) -0.7022* C 2 s( 29.55%)p 2.38( 70.34%)d 0.00( 0.10%) 0.0001 0.5433 -0.0192 -0.0056 0.0002 0.7817 -0.0035 -0.0148 0.0013 -0.0194 -0.0033 -0.0045 0.0002 0.3028 0.0032 -0.0046 0.0023 -0.0092 0.0036 0.0197 -0.0011 0.0007 -0.0012 0.0221 0.0009 -0.0068 -0.0008 137. (0.01450) BD*( 1) C 1 - O 7 ( 66.36%) 0.8146* C 1 s( 22.49%)p 3.44( 77.32%)d 0.01( 0.19%) -0.0000 -0.4703 0.0607 -0.0037 0.0015 -0.4298 0.0497 -0.0007 0.0021 0.7160 -0.0308 -0.0070 -0.0071 0.2683 -0.0151 -0.0006 -0.0036 0.0151 0.0212 0.0089 0.0065 -0.0174 -0.0091 0.0227 -0.0001 0.0154 0.0034 ( 33.64%) -0.5800* O 7 s( 29.56%)p 2.38( 70.32%)d 0.00( 0.12%) -0.0000 -0.5434 -0.0194 0.0013 0.0000 0.4221 0.0053 -0.0123 -0.0010 -0.6654 0.0131 0.0057 -0.0015 -0.2861 0.0003 0.0041 0.0007 0.0216 0.0023 0.0199 -0.0020 -0.0132 -0.0012 -0.0010 0.0007 0.0135 -0.0017 138. (0.03028) BD*( 1) C 1 - H 9 ( 41.23%) 0.6421* C 1 s( 24.44%)p 3.09( 75.47%)d 0.00( 0.09%) -0.0000 -0.4934 -0.0299 -0.0015 -0.0002 0.0035 0.0095 -0.0027 -0.0006 0.0059 0.0042 0.0011 0.0002 -0.8685 -0.0164 -0.0032 -0.0034 -0.0039 0.0001 0.0048 -0.0019 -0.0013 0.0022 -0.0045 0.0036 -0.0285 -0.0057 ( 58.77%) -0.7666* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0051 0.0002 0.0024 0.0005 0.0191 139. (0.01709) BD*( 1) C 1 - H 10 ( 40.91%) 0.6396* C 1 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.10%) 0.0001 -0.4887 -0.0194 -0.0026 -0.0003 -0.4530 -0.0011 -0.0082 -0.0014 -0.6931 -0.0212 -0.0012 -0.0031 0.2712 0.0121 0.0020 0.0019 -0.0207 -0.0034 0.0031 0.0056 0.0186 -0.0008 0.0086 0.0027 0.0062 0.0033 ( 59.09%) -0.7687* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 0.0001 0.0120 0.0151 -0.0043 140. (0.01765) BD*( 1) C 2 - O 3 ( 67.16%) 0.8195* C 2 s( 21.63%)p 3.61( 78.15%)d 0.01( 0.23%) 0.0001 0.4617 -0.0550 0.0115 -0.0009 -0.4460 0.0284 -0.0021 0.0008 -0.7093 0.0345 -0.0015 0.0052 0.2775 -0.0182 0.0023 -0.0036 0.0345 0.0031 -0.0084 -0.0064 -0.0181 -0.0084 -0.0133 -0.0087 -0.0172 -0.0016 ( 32.84%) -0.5731* O 3 s( 29.49%)p 2.39( 70.45%)d 0.00( 0.06%) 0.0000 0.5424 0.0264 -0.0020 -0.0001 0.3578 -0.0092 -0.0050 0.0020 0.6953 -0.0142 -0.0122 0.0001 -0.3041 0.0032 0.0073 0.0016 0.0068 0.0027 -0.0025 -0.0022 -0.0200 -0.0011 -0.0120 -0.0021 -0.0017 -0.0014 141. (0.02734) BD*( 1) C 2 - H 5 ( 41.36%) 0.6431* C 2 s( 24.59%)p 3.06( 75.31%)d 0.00( 0.10%) 0.0001 -0.4953 -0.0235 0.0014 -0.0002 0.4330 0.0020 0.0050 -0.0010 -0.6997 -0.0112 -0.0038 -0.0014 -0.2753 -0.0095 -0.0006 -0.0011 0.0220 0.0021 0.0030 0.0044 -0.0167 -0.0019 0.0098 0.0034 0.0073 0.0029 ( 58.64%) -0.7658* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0040 0.0002 -0.0109 0.0153 0.0049 142. (0.02490) BD*( 1) C 2 - H 6 ( 41.22%) 0.6420* C 2 s( 24.62%)p 3.06( 75.28%)d 0.00( 0.10%) 0.0000 0.4955 0.0263 0.0012 0.0001 -0.0080 0.0012 0.0002 -0.0003 -0.0148 -0.0059 -0.0009 0.0003 -0.8673 -0.0137 -0.0024 -0.0021 -0.0045 0.0016 -0.0002 -0.0013 0.0040 -0.0011 0.0045 -0.0023 0.0308 0.0046 ( 58.78%) -0.7667* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0042 -0.0004 0.0001 -0.0006 0.0188 143. (0.00499) BD*( 1) O 3 - H 4 ( 26.41%) 0.5139* O 3 s( 21.08%)p 3.74( 78.83%)d 0.00( 0.08%) -0.0001 0.4591 0.0020 0.0070 -0.0001 -0.7582 0.0252 -0.0055 -0.0001 -0.1566 0.0228 -0.0047 -0.0020 -0.4333 0.0032 -0.0006 0.0017 -0.0004 -0.0006 0.0241 0.0035 -0.0041 0.0028 0.0131 0.0040 0.0023 0.0000 ( 73.59%) -0.8579* H 4 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0009 0.0017 0.0321 0.0073 0.0181 144. (0.00880) BD*( 1) O 7 - H 8 ( 26.14%) 0.5112* O 7 s( 20.88%)p 3.79( 79.03%)d 0.00( 0.09%) -0.0001 0.4569 0.0037 0.0064 -0.0001 -0.4666 0.0022 0.0029 0.0024 -0.7379 0.0416 -0.0038 -0.0014 0.1619 0.0041 -0.0004 -0.0014 0.0199 0.0064 -0.0146 0.0012 -0.0072 -0.0031 0.0026 -0.0009 -0.0143 -0.0002 ( 73.86%) -0.8594* H 8 s( 99.87%)p 0.00( 0.13%) 0.9993 0.0044 0.0007 0.0216 0.0287 -0.0069 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 2 110.9 178.7 112.5 181.0 2.6 -- -- -- 2. BD ( 1) C 1 - O 7 109.0 302.4 107.9 299.4 3.0 69.9 122.6 1.1 3. BD ( 1) C 1 - H 9 1.9 146.9 1.0 229.9 2.1 -- -- -- 4. BD ( 1) C 1 - H 10 108.3 58.2 108.6 57.2 1.0 -- -- -- 5. BD ( 1) C 2 - O 3 70.0 240.7 71.9 238.0 3.1 111.2 62.7 2.3 6. BD ( 1) C 2 - H 5 71.6 119.4 71.2 121.5 2.0 -- -- -- 7. BD ( 1) C 2 - H 6 178.7 357.8 178.5 252.0 2.2 -- -- -- 8. BD ( 1) O 3 - H 4 121.0 189.9 119.7 190.8 1.5 -- -- -- 9. BD ( 1) O 7 - H 8 78.4 235.0 78.9 236.8 1.8 -- -- -- 14. LP ( 1) O 3 -- -- 35.9 295.5 -- -- -- -- 15. LP ( 2) O 3 -- -- 128.6 311.5 -- -- -- -- 16. LP ( 1) O 7 -- -- 120.9 357.6 -- -- -- -- 17. LP ( 2) O 7 -- -- 29.1 348.8 -- -- -- -- 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 / 62. RY*( 1) O 3 0.65 1.39 0.027 1. BD ( 1) C 1 - C 2 / 99. RY*( 1) O 7 0.74 1.32 0.028 1. BD ( 1) C 1 - C 2 /143. BD*( 1) O 3 - H 4 1.68 1.06 0.038 2. BD ( 1) C 1 - O 7 /141. BD*( 1) C 2 - H 5 0.94 1.18 0.030 3. BD ( 1) C 1 - H 9 / 99. RY*( 1) O 7 0.56 1.19 0.023 3. BD ( 1) C 1 - H 9 /140. BD*( 1) C 2 - O 3 0.70 0.78 0.021 3. BD ( 1) C 1 - H 9 /142. BD*( 1) C 2 - H 6 2.48 0.88 0.042 4. BD ( 1) C 1 - H 10 /140. BD*( 1) C 2 - O 3 3.92 0.78 0.049 4. BD ( 1) C 1 - H 10 /144. BD*( 1) O 7 - H 8 2.19 0.95 0.041 5. BD ( 1) C 2 - O 3 /139. BD*( 1) C 1 - H 10 1.09 1.20 0.032 6. BD ( 1) C 2 - H 5 /137. BD*( 1) C 1 - O 7 4.09 0.81 0.052 7. BD ( 1) C 2 - H 6 / 63. RY*( 2) O 3 0.56 1.24 0.024 7. BD ( 1) C 2 - H 6 /137. BD*( 1) C 1 - O 7 0.57 0.81 0.019 7. BD ( 1) C 2 - H 6 /138. BD*( 1) C 1 - H 9 2.31 0.89 0.041 7. BD ( 1) C 2 - H 6 /140. BD*( 1) C 2 - O 3 0.65 0.79 0.020 8. BD ( 1) O 3 - H 4 / 19. RY*( 2) C 1 0.79 1.53 0.031 8. BD ( 1) O 3 - H 4 / 40. RY*( 1) C 2 0.83 1.60 0.033 8. BD ( 1) O 3 - H 4 / 41. RY*( 2) C 2 0.74 1.44 0.029 8. BD ( 1) O 3 - H 4 /136. BD*( 1) C 1 - C 2 1.57 1.11 0.037 8. BD ( 1) O 3 - H 4 /142. BD*( 1) C 2 - H 6 0.56 1.10 0.022 9. BD ( 1) O 7 - H 8 / 18. RY*( 1) C 1 2.68 1.45 0.056 9. BD ( 1) O 7 - H 8 / 21. RY*( 4) C 1 0.63 1.97 0.032 9. BD ( 1) O 7 - H 8 /139. BD*( 1) C 1 - H 10 1.92 1.09 0.041 10. CR ( 1) C 1 / 46. RY*( 7) C 2 0.56 10.92 0.070 10. CR ( 1) C 1 /137. BD*( 1) C 1 - O 7 1.28 10.39 0.103 11. CR ( 1) C 2 /140. BD*( 1) C 2 - O 3 1.43 10.37 0.109 12. CR ( 1) O 3 / 40. RY*( 1) C 2 1.27 19.80 0.142 12. CR ( 1) O 3 / 87. RY*( 4) H 4 0.80 21.06 0.116 13. CR ( 1) O 7 / 18. RY*( 1) C 1 1.43 19.66 0.150 13. CR ( 1) O 7 /124. RY*( 4) H 8 0.67 20.83 0.105 14. LP ( 1) O 3 / 40. RY*( 1) C 2 2.48 1.49 0.055 14. LP ( 1) O 3 / 43. RY*( 4) C 2 0.95 1.69 0.036 14. LP ( 1) O 3 / 85. RY*( 2) H 4 0.98 2.38 0.043 14. LP ( 1) O 3 /136. BD*( 1) C 1 - C 2 1.02 1.01 0.029 14. LP ( 1) O 3 /142. BD*( 1) C 2 - H 6 1.41 1.00 0.034 15. LP ( 2) O 3 / 42. RY*( 3) C 2 1.06 1.80 0.039 15. LP ( 2) O 3 / 84. RY*( 1) H 4 2.08 1.97 0.058 15. LP ( 2) O 3 /141. BD*( 1) C 2 - H 5 7.80 0.69 0.066 15. LP ( 2) O 3 /142. BD*( 1) C 2 - H 6 3.72 0.69 0.045 16. LP ( 1) O 7 / 18. RY*( 1) C 1 2.90 1.36 0.056 16. LP ( 1) O 7 / 19. RY*( 2) C 1 0.57 1.41 0.025 16. LP ( 1) O 7 /136. BD*( 1) C 1 - C 2 1.12 0.99 0.030 16. LP ( 1) O 7 /138. BD*( 1) C 1 - H 9 0.57 0.98 0.021 16. LP ( 1) O 7 /139. BD*( 1) C 1 - H 10 2.47 0.99 0.044 17. LP ( 2) O 7 / 20. RY*( 3) C 1 0.98 1.66 0.036 17. LP ( 2) O 7 /121. RY*( 1) H 8 1.78 2.00 0.054 17. LP ( 2) O 7 /136. BD*( 1) C 1 - C 2 4.88 0.68 0.051 17. LP ( 2) O 7 /138. BD*( 1) C 1 - H 9 7.30 0.67 0.063 17. LP ( 2) O 7 /141. BD*( 1) C 2 - H 5 0.73 0.66 0.020 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6O2) 1. BD ( 1) C 1 - C 2 1.99007 -0.63405 143(v),99(v),62(v) 2. BD ( 1) C 1 - O 7 1.99533 -0.81871 141(v) 3. BD ( 1) C 1 - H 9 1.98554 -0.50855 142(v),140(v),99(v) 4. BD ( 1) C 1 - H 10 1.97820 -0.51135 140(v),144(v) 5. BD ( 1) C 2 - O 3 1.99570 -0.82364 139(v) 6. BD ( 1) C 2 - H 5 1.98433 -0.52058 137(v) 7. BD ( 1) C 2 - H 6 1.98694 -0.52116 138(v),140(g),137(v),63(v) 8. BD ( 1) O 3 - H 4 1.99013 -0.73301 136(v),40(v),19(r),41(v) 142(v) 9. BD ( 1) O 7 - H 8 1.98886 -0.70818 18(v),139(v),21(v) 10. CR ( 1) C 1 1.99925 -10.09506 137(g),46(v) 11. CR ( 1) C 2 1.99925 -10.10282 140(g) 12. CR ( 1) O 3 1.99979 -18.93985 40(v),87(v) 13. CR ( 1) O 7 1.99980 -18.91835 18(v),124(v) 14. LP ( 1) O 3 1.98401 -0.62891 40(v),142(v),136(v),85(v) 43(v) 15. LP ( 2) O 3 1.96170 -0.32071 141(v),142(v),84(v),42(v) 16. LP ( 1) O 7 1.98075 -0.60987 18(v),139(v),136(v),138(v) 19(v) 17. LP ( 2) O 7 1.95664 -0.29795 138(v),136(v),121(v),20(v) 141(r) 18. RY*( 1) C 1 0.00534 0.74604 19. RY*( 2) C 1 0.00299 0.79520 20. RY*( 3) C 1 0.00225 1.36301 21. RY*( 4) C 1 0.00154 1.26440 22. RY*( 5) C 1 0.00081 1.36365 23. RY*( 6) C 1 0.00050 1.02377 24. RY*( 7) C 1 0.00040 1.47716 25. RY*( 8) C 1 0.00020 2.04462 26. RY*( 9) C 1 0.00007 1.43641 27. RY*( 10) C 1 0.00003 2.46808 28. RY*( 11) C 1 0.00002 1.57938 29. RY*( 12) C 1 0.00000 2.29781 30. RY*( 13) C 1 0.00000 2.11016 31. RY*( 14) C 1 0.00000 2.92481 32. RY*( 15) C 1 0.00000 22.87205 33. RY*( 16) C 1 0.00000 2.74856 34. RY*( 17) C 1 0.00000 1.03629 35. RY*( 18) C 1 0.00000 3.04964 36. RY*( 19) C 1 0.00000 2.60684 37. RY*( 20) C 1 0.00000 1.35971 38. RY*( 21) C 1 0.00000 0.77865 39. RY*( 22) C 1 0.00000 2.57413 40. RY*( 1) C 2 0.00440 0.86382 41. RY*( 2) C 2 0.00238 0.70926 42. RY*( 3) C 2 0.00153 1.47635 43. RY*( 4) C 2 0.00143 1.06250 44. RY*( 5) C 2 0.00083 1.38494 45. RY*( 6) C 2 0.00036 2.11679 46. RY*( 7) C 2 0.00030 0.82229 47. RY*( 8) C 2 0.00024 1.95892 48. RY*( 9) C 2 0.00005 0.75943 49. RY*( 10) C 2 0.00003 1.90951 50. RY*( 11) C 2 0.00000 0.34853 51. RY*( 12) C 2 0.00000 2.82489 52. RY*( 13) C 2 0.00000 22.74679 53. RY*( 14) C 2 0.00000 2.46847 54. RY*( 15) C 2 0.00000 1.08382 55. RY*( 16) C 2 0.00000 3.16821 56. RY*( 17) C 2 0.00000 1.57848 57. RY*( 18) C 2 0.00000 3.11523 58. RY*( 19) C 2 0.00001 1.98696 59. RY*( 20) C 2 0.00000 2.97652 60. RY*( 21) C 2 0.00000 1.58792 61. RY*( 22) C 2 0.00000 2.78046 62. RY*( 1) O 3 0.00352 0.75287 63. RY*( 2) O 3 0.00176 0.72265 64. RY*( 3) O 3 0.00057 0.72078 65. RY*( 4) O 3 0.00020 0.90088 66. RY*( 5) O 3 0.00013 1.93401 67. RY*( 6) O 3 0.00008 1.62533 68. RY*( 7) O 3 0.00005 1.44546 69. RY*( 8) O 3 0.00000 1.52322 70. RY*( 9) O 3 0.00001 1.80975 71. RY*( 10) O 3 0.00000 0.93470 72. RY*( 11) O 3 0.00000 5.24128 73. RY*( 12) O 3 0.00000 5.01455 74. RY*( 13) O 3 0.00000 49.50308 75. RY*( 14) O 3 0.00000 6.83038 76. RY*( 15) O 3 0.00001 2.17039 77. RY*( 16) O 3 0.00000 6.79358 78. RY*( 17) O 3 0.00000 1.96823 79. RY*( 18) O 3 0.00000 6.84790 80. RY*( 19) O 3 0.00000 4.80962 81. RY*( 20) O 3 0.00000 6.76553 82. RY*( 21) O 3 0.00000 1.99550 83. RY*( 22) O 3 0.00000 6.81238 84. RY*( 1) H 4 0.00164 1.65138 85. RY*( 2) H 4 0.00108 1.74662 86. RY*( 3) H 4 0.00055 0.70640 87. RY*( 4) H 4 0.00024 2.12120 88. RY*( 5) H 4 0.00002 2.53607 89. RY*( 1) H 5 0.00152 0.65279 90. RY*( 2) H 5 0.00016 1.99197 91. RY*( 3) H 5 0.00009 2.25683 92. RY*( 4) H 5 0.00004 2.39851 93. RY*( 5) H 5 0.00005 2.41487 94. RY*( 1) H 6 0.00184 0.69866 95. RY*( 2) H 6 0.00016 2.00099 96. RY*( 3) H 6 0.00010 2.10665 97. RY*( 4) H 6 0.00006 2.80929 98. RY*( 5) H 6 0.00002 2.11587 99. RY*( 1) O 7 0.00265 0.68397 100. RY*( 2) O 7 0.00090 1.00306 101. RY*( 3) O 7 0.00026 1.05670 102. RY*( 4) O 7 0.00014 1.06665 103. RY*( 5) O 7 0.00007 1.57685 104. RY*( 6) O 7 0.00004 1.13016 105. RY*( 7) O 7 0.00002 2.25063 106. RY*( 8) O 7 0.00000 49.44871 107. RY*( 9) O 7 0.00000 5.09690 108. RY*( 10) O 7 0.00000 4.94514 109. RY*( 11) O 7 0.00000 0.99960 110. RY*( 12) O 7 0.00000 4.91352 111. RY*( 13) O 7 0.00000 1.72058 112. RY*( 14) O 7 0.00000 7.07967 113. RY*( 15) O 7 0.00001 2.13635 114. RY*( 16) O 7 0.00000 6.84583 115. RY*( 17) O 7 0.00000 1.94347 116. RY*( 18) O 7 0.00000 6.80193 117. RY*( 19) O 7 0.00000 1.90237 118. RY*( 20) O 7 0.00000 6.50711 119. RY*( 21) O 7 0.00000 2.01712 120. RY*( 22) O 7 0.00000 6.88883 121. RY*( 1) H 8 0.00156 1.70074 122. RY*( 2) H 8 0.00114 1.24331 123. RY*( 3) H 8 0.00068 1.52990 124. RY*( 4) H 8 0.00045 1.90685 125. RY*( 5) H 8 0.00001 2.66984 126. RY*( 1) H 9 0.00178 0.66695 127. RY*( 2) H 9 0.00019 2.04975 128. RY*( 3) H 9 0.00009 2.42199 129. RY*( 4) H 9 0.00006 2.56826 130. RY*( 5) H 9 0.00005 2.07209 131. RY*( 1) H 10 0.00080 0.70244 132. RY*( 2) H 10 0.00016 2.00487 133. RY*( 3) H 10 0.00011 2.06393 134. RY*( 4) H 10 0.00008 2.13585 135. RY*( 5) H 10 0.00002 2.88638 136. BD*( 1) C 1 - C 2 0.02718 0.37789 137. BD*( 1) C 1 - O 7 0.01450 0.29226 138. BD*( 1) C 1 - H 9 0.03028 0.37303 139. BD*( 1) C 1 - H 10 0.01709 0.37985 140. BD*( 1) C 2 - O 3 0.01765 0.26700 141. BD*( 1) C 2 - H 5 0.02734 0.36585 142. BD*( 1) C 2 - H 6 0.02490 0.36803 143. BD*( 1) O 3 - H 4 0.00499 0.42206 144. BD*( 1) O 7 - H 8 0.00880 0.43856 ------------------------------- Total Lewis 33.77631 ( 99.3421%) Valence non-Lewis 0.17273 ( 0.5080%) Rydberg non-Lewis 0.05096 ( 0.1499%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\24-Jul-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H6O2 eth ylene glycol\\0,1\C\C,1,1.514127194\O,2,1.432543482,1,106.8624493\H,3, 0.961943163,2,109.492803,1,-165.2986314,0\H,2,1.09710302,1,109.8932723 ,3,120.2286459,0\H,2,1.095352242,1,109.6928938,3,-119.8627214,0\O,1,1. 420112951,2,111.9632811,3,61.88866823,0\H,7,0.965488512,1,106.8995387, 2,-52.23437879,0\H,1,1.09764427,2,109.2966792,3,-61.19769815,0\H,1,1.0 91603293,2,109.7355309,3,-179.7087639,0\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-230.3402679\RMSD=5.113e-09\Dipole=-0.2541324,0.2826556,0.911 4037\Quadrupole=0.5887889,-1.4381277,0.8493388,-1.6529394,-0.110482,-2 .1553123\PG=C01 [X(C2H6O2)]\\@ The archive entry for this job was punched. THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 1 minutes 46.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 07:00:37 2026.