Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395682/Gau-623083.inp" -scrdir="/scratch/webmo-1704971/395682/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 623084. 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 15-Aug-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; ---------------------------- C2H7O(+1) protonated ethanol ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.49462 B2 1.09439 B3 1.09213 B4 1.08983 B5 1.57226 B6 0.97627 B7 0.97624 B8 1.08659 B9 1.0875 A1 106.82304 A2 112.44077 A3 112.01553 A4 107.45426 A5 113.045 A6 114.07679 A7 114.61524 A8 115.2292 D1 117.0146 D2 -117.91748 D3 178.02097 D4 53.14749 D5 179.1454 D6 66.59739 D7 -65.61175 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 1.494617 3 1 0 1.047557 0.000000 1.811353 4 1 0 -0.458501 0.899293 1.911515 5 1 0 -0.473050 -0.892778 1.903148 6 8 0 -1.498978 -0.051796 -0.471592 7 1 0 -2.049664 0.648454 -0.072231 8 1 0 -1.611987 -0.042399 -1.441227 9 1 0 0.392361 -0.906580 -0.452588 10 1 0 0.406213 0.895979 -0.463536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494617 0.000000 3 H 2.092457 1.094394 0.000000 4 H 2.161675 1.092133 1.756978 0.000000 5 H 2.154716 1.089829 1.765708 1.792149 0.000000 6 O 1.572264 2.472973 3.420432 2.768819 2.720141 7 H 2.151007 2.660193 3.682548 2.555380 2.960275 8 H 2.162738 3.349549 4.201696 3.668541 3.633891 9 H 1.086587 2.183447 2.525192 3.094209 2.509705 10 H 1.087499 2.191381 2.527691 2.527570 3.094180 6 7 8 9 10 6 O 0.000000 7 H 0.976266 0.000000 8 H 0.976244 1.594675 0.000000 9 H 2.075615 2.919981 2.396169 0.000000 10 H 2.127932 2.499144 2.430960 1.802646 0.000000 Stoichiometry C2H7O(1+) Framework group C1[X(C2H7O)] 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 0.081499 0.620779 0.051208 2 6 0 1.273473 -0.277666 -0.025440 3 1 0 2.158040 0.363465 0.039276 4 1 0 1.324180 -0.975471 0.813162 5 1 0 1.319034 -0.816093 -0.971879 6 8 0 -1.198601 -0.280799 -0.092027 7 1 0 -1.216349 -1.022810 0.542165 8 1 0 -2.040126 0.211494 -0.041679 9 1 0 -0.037530 1.288211 -0.797931 10 1 0 -0.048269 1.138920 0.998490 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8942331 8.4078184 7.3179004 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 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 **** 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 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 **** 7 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 **** 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 129 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 182 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 87.6887806162 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= 123 RedAO= T EigKep= 1.21D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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=44373727. 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) = -155.404861595 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.48360 -10.47229 -10.36555 -1.37076 -1.00224 Alpha occ. eigenvalues -- -0.88488 -0.85237 -0.76200 -0.70855 -0.64225 Alpha occ. eigenvalues -- -0.61291 -0.59264 -0.56981 Alpha virt. eigenvalues -- -0.23408 -0.16849 -0.15649 -0.12229 -0.11694 Alpha virt. eigenvalues -- -0.10126 -0.07829 -0.06854 -0.05978 -0.05036 Alpha virt. eigenvalues -- -0.03910 -0.02179 -0.01157 -0.00251 0.00730 Alpha virt. eigenvalues -- 0.04343 0.05458 0.06013 0.07942 0.08897 Alpha virt. eigenvalues -- 0.12055 0.20016 0.21776 0.25592 0.25880 Alpha virt. eigenvalues -- 0.27440 0.29197 0.31419 0.36511 0.38639 Alpha virt. eigenvalues -- 0.39175 0.40722 0.42854 0.48580 0.49033 Alpha virt. eigenvalues -- 0.50782 0.59367 0.66178 0.67079 0.69015 Alpha virt. eigenvalues -- 0.74816 0.76891 0.78879 0.84020 0.86913 Alpha virt. eigenvalues -- 0.95386 1.00302 1.04378 1.05888 1.11450 Alpha virt. eigenvalues -- 1.16905 1.17859 1.26842 1.35398 1.37287 Alpha virt. eigenvalues -- 1.45468 1.48807 1.52412 1.55049 1.55761 Alpha virt. eigenvalues -- 1.61527 1.74134 1.82641 1.84417 1.91992 Alpha virt. eigenvalues -- 1.93806 1.97458 2.02062 2.03935 2.12976 Alpha virt. eigenvalues -- 2.14313 2.20816 2.21648 2.24442 2.30143 Alpha virt. eigenvalues -- 2.34104 2.44091 2.46315 2.50857 2.52160 Alpha virt. eigenvalues -- 2.62119 2.65331 2.73317 2.92122 2.99267 Alpha virt. eigenvalues -- 3.02000 3.09672 3.13142 3.15462 3.17918 Alpha virt. eigenvalues -- 3.23173 3.25272 3.31247 3.34862 3.61099 Alpha virt. eigenvalues -- 3.97962 4.01850 4.03586 4.30246 4.73534 Alpha virt. eigenvalues -- 5.17343 5.50663 6.63711 6.68726 6.71746 Alpha virt. eigenvalues -- 6.91432 6.95947 23.61906 23.79422 49.59894 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.48360 -10.47229 -10.36555 -1.37076 -1.00224 1 1 C 1S 0.00002 0.56305 -0.00077 -0.02101 -0.08891 2 2S -0.00007 0.46329 -0.00069 -0.03217 -0.13831 3 2PX 0.00013 -0.00108 0.00044 -0.02026 0.01836 4 2PY 0.00009 -0.00098 -0.00032 -0.01395 -0.01705 5 2PZ 0.00001 -0.00007 -0.00001 -0.00137 -0.00271 6 3S -0.00039 0.01913 0.00073 0.08288 0.37237 7 3PX -0.00087 0.00071 -0.00068 -0.03092 0.02571 8 3PY -0.00061 0.00219 0.00068 -0.02314 -0.03556 9 3PZ -0.00009 0.00013 0.00000 -0.00134 -0.00693 10 4S 0.00618 -0.00933 0.00527 -0.00870 0.18876 11 4PX -0.00114 0.00130 -0.00132 -0.01007 0.00231 12 4PY -0.00235 0.00336 0.00000 0.00877 -0.01294 13 4PZ -0.00053 0.00029 -0.00021 0.00380 0.00460 14 5S -0.00627 -0.00761 0.01304 0.08065 -0.02782 15 5PX 0.00015 -0.00036 0.00242 -0.00117 -0.00697 16 5PY 0.00196 0.00004 -0.00247 -0.02131 0.01187 17 5PZ 0.00025 0.00002 -0.00022 -0.00170 0.00405 18 6D 0 -0.00002 0.00023 0.00001 -0.00355 -0.00142 19 6D+1 0.00002 -0.00002 -0.00002 0.00060 0.00003 20 6D-1 0.00002 -0.00002 0.00000 0.00039 0.00036 21 6D+2 0.00006 -0.00018 -0.00007 0.00198 0.00052 22 6D-2 0.00011 -0.00022 -0.00010 0.00501 -0.00408 23 7D 0 -0.00061 0.00247 0.00119 -0.00427 -0.00990 24 7D+1 0.00006 -0.00010 0.00026 -0.00063 0.00153 25 7D-1 0.00005 -0.00032 -0.00019 -0.00029 -0.00039 26 7D+2 0.00029 -0.00064 -0.00018 0.00342 0.00150 27 7D-2 0.00055 -0.00093 0.00154 0.00802 -0.00126 28 2 C 1S 0.00000 0.00074 0.56293 -0.00374 -0.06852 29 2S -0.00001 0.00058 0.46311 -0.00568 -0.10575 30 2PX -0.00008 -0.00042 -0.00051 -0.00392 -0.02856 31 2PY -0.00001 0.00030 0.00034 0.00106 0.02212 32 2PZ 0.00001 0.00002 0.00008 0.00016 0.00210 33 3S 0.00016 0.00079 0.02019 0.01343 0.27227 34 3PX 0.00042 0.00102 0.00119 -0.01094 -0.04761 35 3PY 0.00007 -0.00047 -0.00062 0.00173 0.03528 36 3PZ -0.00005 0.00001 -0.00008 0.00011 0.00401 37 4S -0.00208 0.00228 -0.00813 0.02868 0.15257 38 4PX 0.00147 0.00078 0.00201 -0.01812 -0.02108 39 4PY -0.00031 -0.00007 -0.00092 0.00118 0.01374 40 4PZ 0.00000 0.00008 0.00002 -0.00120 0.00114 41 5S 0.00484 0.00433 -0.01591 -0.05520 0.04376 42 5PX -0.00141 -0.00092 0.00233 0.01470 -0.00548 43 5PY 0.00032 0.00092 -0.00144 -0.00486 0.00207 44 5PZ 0.00003 0.00006 -0.00014 -0.00040 -0.00256 45 6D 0 0.00003 0.00005 0.00008 -0.00085 -0.00288 46 6D+1 -0.00000 0.00000 0.00002 -0.00007 -0.00026 47 6D-1 -0.00001 -0.00000 0.00000 0.00004 0.00039 48 6D+2 -0.00002 -0.00004 -0.00003 0.00082 0.00147 49 6D-2 -0.00005 -0.00003 0.00005 -0.00024 -0.00440 50 7D 0 -0.00013 0.00013 0.00072 0.00270 -0.00358 51 7D+1 0.00002 0.00017 0.00013 -0.00040 -0.00080 52 7D-1 0.00012 -0.00007 -0.00012 0.00004 -0.00204 53 7D+2 0.00001 0.00010 -0.00041 0.00073 0.00097 54 7D-2 0.00045 0.00206 0.00132 -0.00565 -0.00955 55 3 H 1S -0.00001 -0.00017 0.00021 0.00110 0.04179 56 2S -0.00059 -0.00184 -0.00401 0.00731 0.05145 57 3S -0.00008 -0.00022 0.00369 0.00279 -0.00947 58 4PX 0.00013 0.00016 0.00168 -0.00116 -0.00889 59 4PY 0.00011 0.00040 0.00141 -0.00102 -0.00469 60 4PZ -0.00000 0.00004 0.00014 -0.00015 -0.00017 61 4 H 1S 0.00005 -0.00005 0.00022 0.00127 0.04010 62 2S 0.00019 -0.00038 -0.00375 -0.00054 0.04350 63 3S -0.00034 -0.00017 0.00382 0.00140 -0.00347 64 4PX 0.00008 0.00003 -0.00000 -0.00100 -0.00203 65 4PY 0.00001 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0.00000 0.00000 111 4PZ -0.00004 -0.00000 -0.00000 0.00065 0.00000 112 9 H 1S -0.00182 -0.00016 -0.00005 -0.00013 0.00000 113 2S -0.00656 -0.00047 0.00020 -0.00057 -0.00000 114 3S -0.00450 0.00012 0.00037 0.00003 -0.00000 115 4PX 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 116 4PY -0.00015 -0.00005 0.00001 -0.00002 -0.00000 117 4PZ -0.00005 -0.00000 -0.00002 0.00002 -0.00000 118 10 H 1S 0.00034 0.00025 -0.00123 -0.00048 0.00000 119 2S 0.00089 0.00083 -0.00398 -0.00177 0.00000 120 3S -0.00099 0.00042 -0.00207 -0.00141 0.00000 121 4PX -0.00000 -0.00001 0.00000 0.00000 -0.00000 122 4PY 0.00002 -0.00001 -0.00000 -0.00003 0.00000 123 4PZ -0.00004 0.00001 -0.00008 0.00002 0.00000 91 92 93 94 95 91 6D+1 0.00003 92 6D-1 -0.00000 0.00011 93 6D+2 0.00000 -0.00000 0.00005 94 6D-2 0.00000 0.00000 0.00000 0.00008 95 7D 0 0.00000 -0.00000 -0.00000 0.00000 0.00088 96 7D+1 0.00006 -0.00000 0.00000 0.00000 0.00000 97 7D-1 -0.00000 0.00010 -0.00000 0.00000 0.00000 98 7D+2 0.00000 0.00000 0.00003 -0.00000 0.00000 99 7D-2 0.00000 0.00000 -0.00000 0.00006 -0.00000 100 7 H 1S 0.00000 0.00023 0.00007 0.00000 0.00026 101 2S 0.00000 0.00013 0.00004 0.00000 0.00018 102 3S -0.00000 0.00000 0.00000 0.00000 -0.00000 103 4PX 0.00001 0.00000 0.00000 -0.00002 -0.00000 104 4PY 0.00000 0.00004 0.00000 -0.00000 0.00027 105 4PZ -0.00000 0.00003 0.00002 0.00000 0.00000 106 8 H 1S 0.00001 0.00000 0.00006 0.00018 0.00031 107 2S 0.00000 0.00000 0.00004 0.00010 0.00013 108 3S 0.00000 0.00000 0.00000 0.00000 0.00003 109 4PX 0.00000 0.00000 -0.00000 0.00005 0.00001 110 4PY 0.00000 -0.00000 0.00001 0.00000 0.00000 111 4PZ 0.00001 -0.00000 0.00000 0.00000 0.00004 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00001 114 3S 0.00000 0.00000 0.00000 0.00000 -0.00000 115 4PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 116 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 118 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3S 0.00000 0.00000 0.00000 -0.00000 0.00000 121 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 123 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 7D+1 0.00066 97 7D-1 -0.00000 0.00078 98 7D+2 0.00000 0.00000 0.00037 99 7D-2 0.00000 0.00000 0.00000 0.00046 100 7 H 1S 0.00001 0.00156 -0.00002 0.00001 0.07596 101 2S 0.00001 0.00101 0.00005 0.00001 0.06061 102 3S 0.00000 0.00008 -0.00000 0.00000 0.00304 103 4PX 0.00017 0.00000 0.00000 -0.00015 0.00000 104 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 105 4PZ 0.00000 -0.00000 -0.00002 0.00000 0.00000 106 8 H 1S 0.00015 0.00005 0.00026 0.00105 -0.00005 107 2S 0.00010 0.00004 0.00019 0.00075 -0.00134 108 3S 0.00000 -0.00000 0.00000 0.00002 -0.00155 109 4PX 0.00001 0.00002 -0.00002 0.00005 -0.00006 110 4PY 0.00002 0.00000 0.00008 -0.00007 0.00010 111 4PZ 0.00007 0.00007 0.00000 0.00000 0.00007 112 9 H 1S 0.00001 0.00002 0.00001 0.00002 0.00000 113 2S 0.00013 0.00016 0.00006 0.00017 0.00000 114 3S 0.00002 0.00003 0.00001 0.00001 0.00010 115 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 116 4PY 0.00001 0.00001 0.00000 0.00001 0.00000 117 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 118 10 H 1S 0.00001 0.00001 0.00000 0.00001 -0.00000 119 2S 0.00014 0.00013 0.00002 0.00006 -0.00001 120 3S 0.00002 0.00000 0.00000 -0.00002 -0.00013 121 4PX 0.00000 0.00000 0.00000 0.00000 -0.00000 122 4PY 0.00001 0.00001 0.00000 0.00000 -0.00000 123 4PZ 0.00000 0.00000 0.00000 0.00001 -0.00000 101 102 103 104 105 101 2S 0.09999 102 3S 0.00898 0.01120 103 4PX 0.00000 0.00000 0.00060 104 4PY 0.00000 0.00000 0.00000 0.00277 105 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00210 106 8 H 1S -0.00132 -0.00182 0.00012 0.00003 -0.00004 107 2S -0.00599 -0.00534 0.00058 0.00003 -0.00028 108 3S -0.00411 0.00207 0.00005 -0.00031 -0.00000 109 4PX -0.00041 -0.00021 0.00002 0.00004 -0.00003 110 4PY 0.00038 -0.00002 0.00007 0.00006 0.00004 111 4PZ 0.00037 -0.00006 0.00000 0.00008 0.00000 112 9 H 1S 0.00001 0.00032 -0.00000 0.00000 0.00000 113 2S 0.00022 0.00162 -0.00000 0.00000 0.00000 114 3S 0.00066 0.00164 0.00000 0.00001 0.00001 115 4PX -0.00000 -0.00001 0.00000 0.00000 -0.00000 116 4PY 0.00000 0.00005 0.00000 0.00000 -0.00000 117 4PZ 0.00000 0.00002 -0.00000 0.00000 0.00000 118 10 H 1S -0.00001 -0.00040 -0.00000 -0.00000 -0.00000 119 2S -0.00022 -0.00175 -0.00000 -0.00003 -0.00000 120 3S -0.00069 -0.00116 -0.00001 -0.00010 -0.00002 121 4PX -0.00000 0.00000 0.00000 -0.00000 0.00000 122 4PY -0.00002 -0.00006 0.00000 -0.00000 0.00000 123 4PZ -0.00000 -0.00001 -0.00000 -0.00000 0.00000 106 107 108 109 110 106 8 H 1S 0.07593 107 2S 0.06050 0.09899 108 3S 0.00248 0.00623 0.00705 109 4PX 0.00000 0.00000 0.00000 0.00297 110 4PY 0.00000 0.00000 0.00000 0.00000 0.00139 111 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 112 9 H 1S -0.00000 -0.00001 0.00012 -0.00000 -0.00000 113 2S -0.00002 -0.00030 0.00027 -0.00002 -0.00000 114 3S -0.00014 -0.00052 0.00075 -0.00005 0.00000 115 4PX -0.00000 -0.00001 -0.00000 0.00000 0.00000 116 4PY -0.00000 -0.00001 -0.00001 -0.00000 0.00000 117 4PZ -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 118 10 H 1S -0.00000 -0.00001 0.00011 -0.00000 -0.00000 119 2S -0.00001 -0.00025 0.00050 -0.00002 -0.00000 120 3S -0.00006 -0.00033 0.00114 -0.00005 -0.00002 121 4PX -0.00000 -0.00001 -0.00000 0.00000 0.00000 122 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 123 4PZ -0.00000 -0.00001 0.00001 -0.00000 0.00000 111 112 113 114 115 111 4PZ 0.00112 112 9 H 1S -0.00000 0.08262 113 2S -0.00001 0.08082 0.15979 114 3S -0.00001 0.00723 0.02228 0.01017 115 4PX -0.00000 0.00000 0.00000 0.00000 0.00013 116 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 117 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 118 10 H 1S -0.00000 -0.00001 -0.00075 -0.00159 0.00000 119 2S -0.00002 -0.00069 -0.00546 -0.00598 0.00000 120 3S -0.00006 -0.00178 -0.00701 -0.00383 0.00000 121 4PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 122 4PY -0.00000 0.00000 0.00005 0.00002 -0.00000 123 4PZ -0.00000 0.00003 0.00018 -0.00012 0.00000 116 117 118 119 120 116 4PY 0.00094 117 4PZ -0.00000 0.00115 118 10 H 1S -0.00000 0.00003 0.08285 119 2S -0.00005 0.00026 0.08028 0.15665 120 3S -0.00002 -0.00011 0.00851 0.02580 0.01416 121 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 122 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 123 4PZ -0.00000 0.00006 0.00000 0.00000 0.00000 121 122 123 121 4PX 0.00014 122 4PY 0.00000 0.00066 123 4PZ 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.10361 2 2S 0.88521 3 2PX 0.15733 4 2PY 0.19980 5 2PZ 0.25426 6 3S 0.78876 7 3PX 0.38549 8 3PY 0.45934 9 3PZ 0.54609 10 4S 0.43655 11 4PX 0.15251 12 4PY 0.21497 13 4PZ 0.29770 14 5S 0.04827 15 5PX -0.01311 16 5PY -0.00115 17 5PZ 0.01369 18 6D 0 0.00356 19 6D+1 0.00138 20 6D-1 0.00428 21 6D+2 0.00225 22 6D-2 0.00525 23 7D 0 0.00963 24 7D+1 0.01997 25 7D-1 0.01977 26 7D+2 0.02603 27 7D-2 0.02295 28 2 C 1S 1.10308 29 2S 0.88553 30 2PX 0.21265 31 2PY 0.22101 32 2PZ 0.23283 33 3S 0.74237 34 3PX 0.48767 35 3PY 0.50079 36 3PZ 0.51319 37 4S 0.48972 38 4PX 0.26326 39 4PY 0.28909 40 4PZ 0.31788 41 5S 0.08682 42 5PX -0.01875 43 5PY 0.00072 44 5PZ 0.00185 45 6D 0 0.00294 46 6D+1 0.00049 47 6D-1 0.00356 48 6D+2 0.00093 49 6D-2 0.00409 50 7D 0 0.00373 51 7D+1 0.00625 52 7D-1 0.01380 53 7D+2 0.00206 54 7D-2 0.00858 55 3 H 1S 0.27022 56 2S 0.47261 57 3S 0.03626 58 4PX 0.01290 59 4PY 0.00764 60 4PZ 0.00541 61 4 H 1S 0.27590 62 2S 0.48086 63 3S 0.06130 64 4PX 0.00451 65 4PY 0.00964 66 4PZ 0.01102 67 5 H 1S 0.27549 68 2S 0.47817 69 3S 0.04316 70 4PX 0.00433 71 4PY 0.00777 72 4PZ 0.01334 73 6 O 1S 1.08382 74 2S 0.90919 75 2PX 0.29841 76 2PY 0.31286 77 2PZ 0.37786 78 3S 0.99304 79 3PX 0.64972 80 3PY 0.67031 81 3PZ 0.77122 82 4S 0.75270 83 4PX 0.42502 84 4PY 0.44377 85 4PZ 0.56598 86 5S -0.10471 87 5PX -0.00806 88 5PY 0.00141 89 5PZ 0.04858 90 6D 0 0.00032 91 6D+1 0.00015 92 6D-1 0.00067 93 6D+2 0.00038 94 6D-2 0.00055 95 7D 0 0.00308 96 7D+1 0.00339 97 7D-1 0.00535 98 7D+2 0.00399 99 7D-2 0.00501 100 7 H 1S 0.25159 101 2S 0.31150 102 3S 0.02054 103 4PX 0.00905 104 4PY 0.02709 105 4PZ 0.02293 106 8 H 1S 0.25147 107 2S 0.31139 108 3S 0.01179 109 4PX 0.02902 110 4PY 0.01578 111 4PZ 0.01450 112 9 H 1S 0.27818 113 2S 0.47937 114 3S 0.02705 115 4PX 0.00246 116 4PY 0.00964 117 4PZ 0.01250 118 10 H 1S 0.27904 119 2S 0.47748 120 3S 0.02806 121 4PX 0.00265 122 4PY 0.00749 123 4PZ 0.01432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951156 0.236391 -0.033600 -0.022060 -0.039716 0.105856 2 C 0.236391 5.036344 0.404525 0.393945 0.417696 -0.039691 3 H -0.033600 0.404525 0.466327 -0.015961 -0.016833 0.006026 4 H -0.022060 0.393945 -0.015961 0.516616 -0.026505 -0.009414 5 H -0.039716 0.417696 -0.016833 -0.026505 0.486743 0.002970 6 O 0.105856 -0.039691 0.006026 -0.009414 0.002970 7.560697 7 H -0.000150 -0.002370 -0.000280 0.006671 -0.002016 0.321757 8 H -0.004474 0.001698 -0.000291 0.000564 0.000204 0.328276 9 H 0.425174 -0.036162 -0.002424 0.005395 -0.005292 -0.030878 10 H 0.425825 -0.036213 -0.002455 -0.006023 0.004998 -0.031583 7 8 9 10 1 C -0.000150 -0.004474 0.425174 0.425825 2 C -0.002370 0.001698 -0.036162 -0.036213 3 H -0.000280 -0.000291 -0.002424 -0.002455 4 H 0.006671 0.000564 0.005395 -0.006023 5 H -0.002016 0.000204 -0.005292 0.004998 6 O 0.321757 0.328276 -0.030878 -0.031583 7 H 0.337875 -0.018839 0.004676 -0.004622 8 H -0.018839 0.325876 0.000035 0.000905 9 H 0.004676 0.000035 0.475459 -0.026772 10 H -0.004622 0.000905 -0.026772 0.484982 Mulliken charges: 1 1 C -0.044401 2 C -0.376162 3 H 0.194967 4 H 0.156772 5 H 0.177751 6 O -0.214017 7 H 0.357298 8 H 0.366046 9 H 0.190788 10 H 0.190958 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.337345 2 C 0.153328 6 O 0.509327 Electronic spatial extent (au): = 199.8089 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0164 Y= 0.1595 Z= 1.1554 Tot= 3.2341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8444 YY= -14.6717 ZZ= -17.2275 XY= 0.5951 XZ= -1.5132 YZ= -1.5484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0702 YY= -1.7572 ZZ= -4.3130 XY= 0.5951 XZ= -1.5132 YZ= -1.5484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.0896 YYY= -1.9090 ZZZ= 0.6228 XYY= -4.4040 XXY= -0.1427 XXZ= 1.5839 XZZ= -2.4235 YZZ= -0.3798 YYZ= 1.5524 XYZ= 2.1006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.4803 YYYY= -49.3994 ZZZZ= -28.9878 XXXY= 2.0702 XXXZ= -1.6565 YYYX= 4.9468 YYYZ= -3.1493 ZZZX= -1.5221 ZZZY= -0.6551 XXYY= -29.7351 XXZZ= -30.3936 YYZZ= -10.2005 XXYZ= -2.5818 YYXZ= -1.8601 ZZXY= -0.1113 N-N= 8.768878061624D+01 E-N=-5.316360734311D+02 KE= 1.547584967116D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.483599 29.128922 2 O -10.472294 15.961234 3 O -10.365546 15.954131 4 O -1.370764 2.664992 5 O -1.002242 1.522781 6 O -0.884878 1.725168 7 O -0.852368 1.721403 8 O -0.762003 1.703392 9 O -0.708550 1.503066 10 O -0.642254 1.764940 11 O -0.612908 1.422382 12 O -0.592643 1.140952 13 O -0.569805 1.165885 14 V -0.234082 1.159025 15 V -0.168489 1.389529 16 V -0.156493 0.795438 17 V -0.122292 0.810418 18 V -0.116936 0.588346 19 V -0.101256 0.645763 20 V -0.078286 0.498443 21 V -0.068542 0.417619 22 V -0.059780 0.325130 23 V -0.050358 0.554567 24 V -0.039101 0.508215 25 V -0.021792 0.615093 26 V -0.011566 0.693358 27 V -0.002512 0.623549 28 V 0.007296 0.715987 29 V 0.043432 0.614686 30 V 0.054578 0.893844 31 V 0.060127 0.987962 32 V 0.079415 0.746872 33 V 0.088966 0.705801 34 V 0.120549 0.667640 35 V 0.200163 0.896873 36 V 0.217764 1.107272 37 V 0.255924 1.066132 38 V 0.258798 1.075285 39 V 0.274405 1.109255 40 V 0.291966 1.242956 41 V 0.314190 1.354880 42 V 0.365106 1.784438 43 V 0.386390 1.479763 44 V 0.391754 1.470942 45 V 0.407224 1.782299 46 V 0.428536 1.710596 47 V 0.485802 1.511190 48 V 0.490330 1.607731 49 V 0.507821 1.603213 50 V 0.593666 1.959807 51 V 0.661782 1.893346 52 V 0.670787 1.669420 53 V 0.690146 1.950413 54 V 0.748155 2.044511 55 V 0.768913 1.865273 56 V 0.788791 2.049847 57 V 0.840203 1.836698 58 V 0.869132 1.897393 59 V 0.953863 1.888978 60 V 1.003024 2.191928 61 V 1.043785 2.278208 62 V 1.058883 2.191122 63 V 1.114502 2.386703 64 V 1.169050 2.710095 65 V 1.178591 2.635397 66 V 1.268423 2.102011 67 V 1.353980 2.843276 68 V 1.372870 2.679287 69 V 1.454679 2.646668 70 V 1.488073 2.443806 71 V 1.524124 2.434523 72 V 1.550488 2.756427 73 V 1.557611 2.652398 74 V 1.615266 2.791073 75 V 1.741335 2.704918 76 V 1.826409 3.522500 77 V 1.844166 3.130763 78 V 1.919917 3.668251 79 V 1.938055 3.604958 80 V 1.974584 3.606668 81 V 2.020617 3.972212 82 V 2.039354 3.606359 83 V 2.129761 3.924161 84 V 2.143132 3.756855 85 V 2.208164 3.377590 86 V 2.216481 3.349998 87 V 2.244416 3.510189 88 V 2.301428 3.708694 89 V 2.341038 3.968435 90 V 2.440909 3.977071 91 V 2.463146 4.029514 92 V 2.508566 4.153738 93 V 2.521596 4.165847 94 V 2.621188 4.704922 95 V 2.653313 4.716712 96 V 2.733174 5.215525 97 V 2.921225 5.802007 98 V 2.992670 5.985777 99 V 3.019996 5.936047 100 V 3.096715 5.560269 101 V 3.131416 5.682603 102 V 3.154618 5.373148 103 V 3.179176 5.170260 104 V 3.231728 5.841262 105 V 3.252716 5.346342 106 V 3.312466 5.295215 107 V 3.348622 6.169589 108 V 3.610994 6.006745 109 V 3.979620 6.302102 110 V 4.018503 6.238019 111 V 4.035858 6.286958 112 V 4.302463 7.166071 113 V 4.735342 11.719832 114 V 5.173435 11.988427 115 V 5.506628 12.216015 116 V 6.637110 10.384695 117 V 6.687264 10.431186 118 V 6.717462 10.459686 119 V 6.914318 10.745160 120 V 6.959466 10.738269 121 V 23.619058 60.311040 122 V 23.794216 60.383541 123 V 49.598944 123.694324 Total kinetic energy from orbitals= 1.547584967116D+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: C2H7O(+1) protonated ethanol Storage needed: 45999 in NPA, 61012 in NBO (********** available) GSVD: LWork= 4185 too small for GESVD, short by 17055 words or 17055 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 -10.34834 2 C 1 S Val( 2S) 1.09259 -0.52791 3 C 1 S Ryd( 3S) 0.00203 0.57455 4 C 1 S Ryd( 4S) 0.00029 1.07717 5 C 1 S Ryd( 5S) 0.00000 22.45919 6 C 1 px Val( 2p) 0.72916 -0.32673 7 C 1 px Ryd( 3p) 0.00157 0.36986 8 C 1 px Ryd( 4p) 0.00050 0.39657 9 C 1 px Ryd( 5p) 0.00016 2.53901 10 C 1 py Val( 2p) 0.94449 -0.33759 11 C 1 py Ryd( 4p) 0.00079 0.34313 12 C 1 py Ryd( 3p) 0.00026 0.31731 13 C 1 py Ryd( 5p) 0.00012 2.55315 14 C 1 pz Val( 2p) 1.21550 -0.33461 15 C 1 pz Ryd( 4p) 0.00150 0.44508 16 C 1 pz Ryd( 3p) 0.00020 0.25083 17 C 1 pz Ryd( 5p) 0.00003 2.72430 18 C 1 dxy Ryd( 3d) 0.00179 1.56865 19 C 1 dxy Ryd( 4d) 0.00013 2.99500 20 C 1 dxz Ryd( 3d) 0.00055 1.17423 21 C 1 dxz Ryd( 4d) 0.00021 2.55419 22 C 1 dyz Ryd( 3d) 0.00182 1.41594 23 C 1 dyz Ryd( 4d) 0.00008 2.88547 24 C 1 dx2y2 Ryd( 3d) 0.00037 1.27619 25 C 1 dx2y2 Ryd( 4d) 0.00024 2.70232 26 C 1 dz2 Ryd( 3d) 0.00211 1.44670 27 C 1 dz2 Ryd( 4d) 0.00010 2.88384 28 C 2 S Cor( 1S) 1.99933 -10.22401 29 C 2 S Val( 2S) 1.10697 -0.46753 30 C 2 S Ryd( 4S) 0.00173 0.61713 31 C 2 S Ryd( 3S) 0.00019 0.59506 32 C 2 S Ryd( 5S) 0.00000 23.01158 33 C 2 px Val( 2p) 1.10763 -0.30463 34 C 2 px Ryd( 4p) 0.00288 0.34919 35 C 2 px Ryd( 3p) 0.00026 0.25687 36 C 2 px Ryd( 5p) 0.00007 2.79109 37 C 2 py Val( 2p) 1.17273 -0.30140 38 C 2 py Ryd( 4p) 0.00163 0.34191 39 C 2 py Ryd( 3p) 0.00018 0.25449 40 C 2 py Ryd( 5p) 0.00005 2.79138 41 C 2 pz Val( 2p) 1.23894 -0.29722 42 C 2 pz Ryd( 4p) 0.00167 0.35580 43 C 2 pz Ryd( 3p) 0.00017 0.23329 44 C 2 pz Ryd( 5p) 0.00001 2.84560 45 C 2 dxy Ryd( 3d) 0.00167 1.62194 46 C 2 dxy Ryd( 4d) 0.00004 2.97621 47 C 2 dxz Ryd( 3d) 0.00029 1.19835 48 C 2 dxz Ryd( 4d) 0.00021 2.62240 49 C 2 dyz Ryd( 3d) 0.00181 1.49128 50 C 2 dyz Ryd( 4d) 0.00004 2.93144 51 C 2 dx2y2 Ryd( 3d) 0.00022 1.27272 52 C 2 dx2y2 Ryd( 4d) 0.00015 2.70479 53 C 2 dz2 Ryd( 3d) 0.00175 1.48492 54 C 2 dz2 Ryd( 4d) 0.00002 2.89183 55 H 3 S Val( 1S) 0.72864 -0.14016 56 H 3 S Ryd( 2S) 0.00028 0.83340 57 H 3 S Ryd( 3S) 0.00007 1.56230 58 H 3 px Ryd( 2p) 0.00023 2.36971 59 H 3 py Ryd( 2p) 0.00015 2.08269 60 H 3 pz Ryd( 2p) 0.00013 1.74046 61 H 4 S Val( 1S) 0.77038 -0.15395 62 H 4 S Ryd( 2S) 0.00059 0.51954 63 H 4 S Ryd( 3S) 0.00009 1.87944 64 H 4 px Ryd( 2p) 0.00013 1.83483 65 H 4 py Ryd( 2p) 0.00017 2.14661 66 H 4 pz Ryd( 2p) 0.00019 2.25545 67 H 5 S Val( 1S) 0.75612 -0.13870 68 H 5 S Ryd( 2S) 0.00055 0.58939 69 H 5 S Ryd( 3S) 0.00009 1.82200 70 H 5 px Ryd( 2p) 0.00011 1.85087 71 H 5 py Ryd( 2p) 0.00014 2.01296 72 H 5 pz Ryd( 2p) 0.00022 2.40879 73 O 6 S Cor( 1S) 1.99976 -19.28659 74 O 6 S Val( 2S) 1.64414 -1.25094 75 O 6 S Ryd( 3S) 0.00110 0.46100 76 O 6 S Ryd( 4S) 0.00033 1.36660 77 O 6 S Ryd( 5S) 0.00000 49.16826 78 O 6 px Val( 2p) 1.54135 -0.64168 79 O 6 px Ryd( 3p) 0.00138 0.50090 80 O 6 px Ryd( 4p) 0.00027 0.55226 81 O 6 px Ryd( 5p) 0.00000 4.88222 82 O 6 py Val( 2p) 1.60317 -0.64367 83 O 6 py Ryd( 3p) 0.00109 0.50301 84 O 6 py Ryd( 4p) 0.00011 0.52254 85 O 6 py Ryd( 5p) 0.00001 4.88474 86 O 6 pz Val( 2p) 1.85107 -0.64916 87 O 6 pz Ryd( 3p) 0.00122 0.36770 88 O 6 pz Ryd( 4p) 0.00018 0.51084 89 O 6 pz Ryd( 5p) 0.00002 4.72802 90 O 6 dxy Ryd( 3d) 0.00055 2.13668 91 O 6 dxy Ryd( 4d) 0.00002 6.81559 92 O 6 dxz Ryd( 3d) 0.00090 1.78068 93 O 6 dxz Ryd( 4d) 0.00002 6.49615 94 O 6 dyz Ryd( 3d) 0.00124 2.02450 95 O 6 dyz Ryd( 4d) 0.00002 6.60706 96 O 6 dx2y2 Ryd( 3d) 0.00038 2.00853 97 O 6 dx2y2 Ryd( 4d) 0.00004 6.66024 98 O 6 dz2 Ryd( 3d) 0.00126 1.91312 99 O 6 dz2 Ryd( 4d) 0.00003 6.53686 100 H 7 S Val( 1S) 0.44579 -0.15606 101 H 7 S Ryd( 2S) 0.00063 0.96362 102 H 7 S Ryd( 3S) 0.00039 1.18753 103 H 7 px Ryd( 2p) 0.00039 1.55561 104 H 7 py Ryd( 2p) 0.00075 2.06398 105 H 7 pz Ryd( 2p) 0.00103 1.80891 106 H 8 S Val( 1S) 0.44294 -0.15365 107 H 8 S Ryd( 3S) 0.00046 1.85764 108 H 8 S Ryd( 2S) 0.00020 0.30080 109 H 8 px Ryd( 2p) 0.00079 2.19007 110 H 8 py Ryd( 2p) 0.00052 1.73345 111 H 8 pz Ryd( 2p) 0.00084 1.48948 112 H 9 S Val( 1S) 0.77389 -0.18658 113 H 9 S Ryd( 2S) 0.00070 0.48481 114 H 9 S Ryd( 3S) 0.00010 1.85679 115 H 9 px Ryd( 2p) 0.00007 1.85779 116 H 9 py Ryd( 2p) 0.00022 2.17739 117 H 9 pz Ryd( 2p) 0.00025 2.26654 118 H 10 S Val( 1S) 0.78434 -0.19216 119 H 10 S Ryd( 2S) 0.00069 0.45089 120 H 10 S Ryd( 3S) 0.00011 1.89311 121 H 10 px Ryd( 2p) 0.00007 1.85560 122 H 10 py Ryd( 2p) 0.00017 2.03004 123 H 10 pz Ryd( 2p) 0.00029 2.39211 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom H 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.00420 1.99922 3.98174 0.01484 5.99580 C 2 -0.64066 1.99933 4.62627 0.01506 6.64066 H 3 0.27051 0.00000 0.72864 0.00085 0.72949 H 4 0.22845 0.00000 0.77038 0.00117 0.77155 H 5 0.24277 0.00000 0.75612 0.00111 0.75723 O 6 -0.64965 1.99976 6.63973 0.01016 8.64965 H 7 0.55102 0.00000 0.44579 0.00319 0.44898 H 8 0.55426 0.00000 0.44294 0.00279 0.44574 H 9 0.22477 0.00000 0.77389 0.00134 0.77523 H 10 0.21433 0.00000 0.78434 0.00133 0.78567 ======================================================================= * Total * 1.00000 5.99831 19.94984 0.05185 26.00000 Natural Population -------------------------------------------------------- Core 5.99831 ( 99.9718% of 6) Valence 19.94984 ( 99.7492% of 20) Natural Minimal Basis 25.94815 ( 99.8006% of 26) Natural Rydberg Basis 0.05185 ( 0.1994% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 2.89)3d( 0.01) C 2 [core]2S( 1.11)2p( 3.52)3d( 0.01)4p( 0.01) H 3 1S( 0.73) H 4 1S( 0.77) H 5 1S( 0.76) O 6 [core]2S( 1.64)2p( 5.00) H 7 1S( 0.45) H 8 1S( 0.44) H 9 1S( 0.77) H 10 1S( 0.78) 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 25.86303 0.13697 3 9 0 1 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99831 ( 99.972% of 6) Valence Lewis 19.86473 ( 99.324% of 20) ================== ============================ Total Lewis 25.86303 ( 99.473% of 26) ----------------------------------------------------- Valence non-Lewis 0.11318 ( 0.435% of 26) Rydberg non-Lewis 0.02379 ( 0.092% of 26) ================== ============================ Total non-Lewis 0.13697 ( 0.527% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99348) BD ( 1) C 1 - C 2 ( 52.26%) 0.7229* C 1 s( 34.16%)p 1.92( 65.73%)d 0.00( 0.12%) -0.0001 -0.5840 0.0224 0.0023 -0.0006 -0.6332 0.0101 0.0107 0.0001 0.5045 0.0041 -0.0071 -0.0008 0.0393 0.0005 -0.0002 0.0005 0.0283 -0.0000 0.0012 0.0012 -0.0019 0.0005 0.0037 -0.0036 0.0177 -0.0026 ( 47.74%) 0.6910* C 2 s( 27.80%)p 2.59( 72.06%)d 0.01( 0.15%) -0.0002 -0.5262 0.0329 -0.0016 0.0001 0.6953 -0.0265 -0.0107 -0.0033 -0.4836 0.0209 0.0085 0.0021 -0.0436 0.0012 0.0015 0.0002 0.0286 0.0010 0.0042 -0.0010 -0.0017 -0.0004 -0.0116 0.0007 0.0221 -0.0021 2. (1.99517) BD ( 1) C 1 - O 6 ( 23.26%) 0.4823* C 1 s( 13.44%)p 6.42( 86.32%)d 0.02( 0.24%) 0.0000 0.3648 -0.0354 0.0080 -0.0013 -0.7608 0.0326 0.0085 0.0079 -0.5289 0.0139 0.0042 0.0064 -0.0548 0.0131 0.0002 0.0023 0.0355 0.0119 -0.0031 0.0073 -0.0023 0.0053 0.0145 0.0026 -0.0253 -0.0039 ( 76.74%) 0.8760* O 6 s( 31.34%)p 2.19( 68.63%)d 0.00( 0.03%) -0.0000 0.5598 0.0029 -0.0073 -0.0001 0.6590 0.0067 -0.0105 0.0006 0.4908 0.0022 -0.0059 -0.0005 0.1046 0.0014 -0.0042 -0.0021 0.0072 0.0012 0.0129 -0.0014 0.0069 -0.0000 -0.0029 0.0009 -0.0048 0.0001 3. (1.98317) BD ( 1) C 1 - H 9 ( 61.37%) 0.7834* C 1 s( 26.22%)p 2.81( 73.64%)d 0.01( 0.14%) -0.0000 0.5118 0.0155 0.0011 0.0001 -0.0836 -0.0053 -0.0040 0.0008 0.5385 0.0011 0.0026 0.0013 -0.6627 -0.0139 -0.0032 -0.0023 -0.0090 0.0014 0.0112 -0.0024 -0.0279 -0.0024 -0.0074 -0.0026 0.0194 -0.0000 ( 38.63%) 0.6215* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 -0.0001 0.0011 -0.0137 0.0143 4. (1.98732) BD ( 1) C 1 - H 10 ( 60.96%) 0.7808* C 1 s( 26.39%)p 2.78( 73.47%)d 0.01( 0.14%) -0.0000 0.5133 0.0199 -0.0022 -0.0002 -0.0972 -0.0065 -0.0023 0.0004 0.4132 -0.0066 0.0030 0.0003 0.7445 0.0114 0.0036 0.0024 -0.0061 -0.0000 -0.0109 0.0008 0.0225 0.0022 -0.0029 -0.0031 0.0272 0.0004 ( 39.04%) 0.6248* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 -0.0002 0.0014 -0.0113 -0.0157 5. (1.95511) BD ( 1) C 2 - H 3 ( 62.83%) 0.7927* C 2 s( 23.14%)p 3.32( 76.75%)d 0.00( 0.11%) -0.0002 0.4810 0.0052 -0.0013 -0.0000 0.7154 -0.0009 0.0064 0.0011 0.5027 0.0207 0.0013 0.0004 0.0492 0.0020 0.0003 -0.0004 0.0256 0.0038 0.0045 -0.0010 0.0044 -0.0012 -0.0047 0.0055 -0.0194 0.0014 ( 37.17%) 0.6097* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0003 0.0003 -0.0154 -0.0070 -0.0011 6. (1.98327) BD ( 1) C 2 - H 4 ( 61.36%) 0.7833* C 2 s( 24.36%)p 3.10( 75.52%)d 0.01( 0.12%) -0.0000 -0.4934 -0.0113 0.0005 0.0000 -0.0200 0.0239 -0.0001 0.0010 0.5646 -0.0015 0.0017 0.0006 -0.6597 -0.0121 -0.0002 -0.0008 -0.0014 -0.0003 0.0087 -0.0062 0.0295 0.0009 0.0043 0.0047 -0.0140 -0.0014 ( 38.64%) 0.6216* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0007 -0.0001 0.0050 -0.0106 0.0116 7. (1.98398) BD ( 1) C 2 - H 5 ( 62.08%) 0.7879* C 2 s( 24.81%)p 3.03( 75.08%)d 0.00( 0.11%) -0.0000 -0.4980 -0.0103 -0.0004 -0.0002 -0.0241 0.0180 -0.0009 -0.0004 0.4372 -0.0034 0.0017 0.0002 0.7473 0.0125 0.0011 0.0012 0.0004 -0.0016 -0.0073 0.0047 -0.0233 -0.0019 0.0014 0.0030 -0.0213 -0.0020 ( 37.92%) 0.6158* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0001 0.0036 -0.0085 -0.0135 8. (1.99600) BD ( 1) O 6 - H 7 ( 77.85%) 0.8823* O 6 s( 25.22%)p 2.96( 74.71%)d 0.00( 0.07%) -0.0001 0.5021 -0.0090 0.0022 -0.0000 -0.0201 0.0003 0.0007 0.0010 -0.6631 0.0211 -0.0012 -0.0014 0.5536 -0.0027 0.0000 -0.0014 0.0035 -0.0000 -0.0043 0.0003 -0.0227 -0.0025 -0.0026 -0.0039 0.0107 0.0007 ( 22.15%) 0.4706* H 7 s( 99.82%)p 0.00( 0.18%) 0.9991 0.0027 -0.0013 -0.0006 0.0345 -0.0240 9. (1.99568) BD ( 1) O 6 - H 8 ( 77.92%) 0.8827* O 6 s( 25.04%)p 2.99( 74.89%)d 0.00( 0.07%) 0.0001 -0.5003 0.0089 -0.0038 0.0000 0.7502 -0.0146 0.0004 -0.0001 -0.4297 0.0039 -0.0009 -0.0003 -0.0341 -0.0098 0.0012 0.0021 0.0155 0.0036 0.0144 -0.0015 -0.0042 -0.0009 -0.0087 -0.0021 0.0120 0.0010 ( 22.08%) 0.4699* H 8 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0001 0.0011 -0.0365 0.0207 -0.0021 10. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 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 11. (1.99933) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 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. (1.99976) CR ( 1) O 6 s(100.00%) 1.0000 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 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 13. (1.99155) LP ( 1) O 6 s( 18.38%)p 4.44( 81.56%)d 0.00( 0.06%) 0.0000 0.4285 0.0131 0.0031 0.0002 0.0387 0.0049 -0.0048 0.0005 -0.3655 -0.0041 -0.0039 0.0005 -0.8247 -0.0181 -0.0067 -0.0002 0.0017 -0.0000 0.0091 -0.0021 -0.0117 0.0017 0.0009 0.0000 -0.0196 0.0032 14. (0.00294) RY*( 1) C 1 s( 7.15%)p 8.26( 59.10%)d 4.72( 33.75%) -0.0000 -0.0023 0.2664 0.0215 0.0100 -0.0462 -0.4990 -0.1938 0.0190 -0.0479 -0.1722 -0.1549 -0.0243 0.0097 -0.4796 0.1225 -0.0184 -0.3579 0.0928 0.1592 -0.1588 -0.1397 -0.0469 -0.2276 -0.0192 0.2556 -0.1048 15. (0.00122) RY*( 2) C 1 s( 4.29%)p13.05( 56.02%)d 9.24( 39.69%) -0.0000 -0.0066 0.2037 0.0336 0.0166 -0.0249 0.0755 -0.4130 -0.1240 -0.0150 -0.2407 -0.0390 0.0353 -0.0252 0.5038 -0.2274 0.0291 -0.3751 -0.0180 -0.1822 -0.0095 0.3534 0.0014 -0.2810 0.0199 0.0749 0.1127 16. (0.00101) RY*( 3) C 1 s( 3.09%)p19.62( 60.54%)d11.79( 36.37%) -0.0000 0.0029 0.1479 -0.0947 -0.0010 0.0050 -0.2136 0.0849 0.0825 -0.0213 0.6081 -0.2773 -0.0334 -0.0081 0.2808 -0.1201 0.0647 0.0558 -0.0678 0.0475 -0.0924 0.0577 0.1834 0.0051 -0.4309 0.3417 -0.0760 17. (0.00067) RY*( 4) C 1 s( 27.64%)p 1.94( 53.65%)d 0.68( 18.70%) -0.0000 0.0054 0.3979 0.3436 -0.0049 0.0141 0.5583 0.0755 -0.3308 -0.0227 -0.0767 -0.1889 0.2030 0.0066 -0.1384 0.0837 -0.0025 0.0354 -0.1664 0.0383 0.0936 -0.2186 0.0205 -0.0293 -0.1912 0.2175 -0.1221 18. (0.00055) RY*( 5) C 1 s( 15.59%)p 2.48( 38.71%)d 2.93( 45.70%) -0.0000 0.0045 0.0390 0.3925 -0.0159 0.0096 -0.1800 0.2248 0.1490 -0.0004 -0.3022 -0.0546 0.3247 -0.0124 0.0035 -0.2377 0.1599 0.2488 0.0465 0.3081 -0.2324 0.4382 0.1202 0.1733 0.0397 0.0556 -0.0533 19. (0.00028) RY*( 6) C 1 s( 2.02%)p16.96( 34.31%)d31.48( 63.67%) -0.0000 0.0010 0.1146 -0.0839 -0.0064 -0.0035 -0.1138 0.3717 -0.2617 -0.0131 -0.1902 0.1570 -0.1438 -0.0150 0.1500 0.1364 0.0223 -0.0549 0.0743 -0.5241 -0.4269 -0.0274 0.0388 0.2385 0.0750 0.1957 -0.2613 20. (0.00014) RY*( 7) C 1 s( 56.48%)p 0.42( 23.70%)d 0.35( 19.82%) 0.0000 -0.0035 -0.2747 0.6960 0.0693 -0.0079 -0.2589 0.1234 -0.2014 0.0183 0.3086 -0.0941 0.0105 0.0052 0.0746 0.0477 -0.0415 -0.2962 -0.0738 -0.1760 0.0942 -0.0620 -0.0790 -0.0398 0.1253 -0.1942 0.0098 21. (0.00004) RY*( 8) C 1 s( 13.65%)p 3.02( 41.21%)d 3.31( 45.14%) 22. (0.00000) RY*( 9) C 1 s( 5.99%)p12.68( 75.97%)d 3.01( 18.04%) 23. (0.00000) RY*(10) C 1 s( 4.26%)p 3.51( 14.97%)d18.95( 80.77%) 24. (0.00000) RY*(11) C 1 s( 0.29%)p99.99( 92.42%)d25.33( 7.29%) 25. (0.00000) RY*(12) C 1 s( 0.13%)p99.99( 97.20%)d20.89( 2.67%) 26. (0.00000) RY*(13) C 1 s( 3.57%)p13.10( 46.78%)d13.90( 49.64%) 27. (0.00000) RY*(14) C 1 s( 0.52%)p15.01( 7.73%)d99.99( 91.75%) 28. (0.00000) RY*(15) C 1 s( 0.26%)p99.99( 34.17%)d99.99( 65.57%) 29. (0.00000) RY*(16) C 1 s( 15.33%)p 3.65( 55.88%)d 1.88( 28.79%) 30. (0.00000) RY*(17) C 1 s( 99.55%)p 0.00( 0.21%)d 0.00( 0.24%) 31. (0.00000) RY*(18) C 1 s( 0.17%)p11.61( 1.96%)d99.99( 97.87%) 32. (0.00000) RY*(19) C 1 s( 14.87%)p 5.23( 77.80%)d 0.49( 7.33%) 33. (0.00000) RY*(20) C 1 s( 11.36%)p 1.27( 14.42%)d 6.53( 74.22%) 34. (0.00000) RY*(21) C 1 s( 12.13%)p 0.84( 10.14%)d 6.41( 77.73%) 35. (0.00000) RY*(22) C 1 s( 1.46%)p 2.71( 3.95%)d64.88( 94.59%) 36. (0.00205) RY*( 1) C 2 s( 21.04%)p 3.52( 73.99%)d 0.24( 4.97%) -0.0000 -0.0024 0.4528 0.0734 -0.0055 -0.0141 -0.7579 -0.0525 0.0634 0.0377 -0.3426 0.1773 -0.0484 0.0024 -0.0731 0.0224 0.0057 -0.0737 -0.0333 0.0176 -0.0238 0.0323 -0.0109 0.0650 -0.1851 0.0256 0.0447 37. (0.00177) RY*( 2) C 2 s( 0.21%)p99.99( 86.19%)d65.11( 13.60%) -0.0000 -0.0004 0.0162 0.0427 0.0022 0.0002 -0.0527 -0.0597 -0.0242 0.0047 -0.0672 0.0080 -0.0273 -0.0258 0.8730 -0.2945 0.0053 0.0027 -0.0266 -0.1206 0.2633 -0.1849 -0.1202 -0.0137 -0.0369 -0.0342 -0.0061 38. (0.00064) RY*( 3) C 2 s( 15.48%)p 5.12( 79.25%)d 0.34( 5.27%) -0.0000 0.0003 0.0989 0.3807 -0.0084 -0.0254 -0.1821 -0.2451 0.2469 0.0148 0.7490 0.1147 -0.2419 0.0005 0.0301 0.0551 -0.0283 -0.1231 0.0950 -0.0380 0.0054 -0.0212 0.0576 -0.0934 0.0616 0.0807 -0.0651 39. (0.00023) RY*( 4) C 2 s( 35.44%)p 1.32( 46.82%)d 0.50( 17.74%) 0.0000 0.0053 -0.1611 0.5729 0.0170 0.0294 0.2389 -0.4286 -0.1187 -0.0112 -0.4036 0.1437 -0.0781 0.0012 -0.0793 0.1251 -0.0260 -0.2272 -0.0592 -0.2492 0.0912 0.1145 0.0196 -0.1426 -0.0738 -0.0734 0.0847 40. (0.00010) RY*( 5) C 2 s( 4.67%)p 3.54( 16.55%)d16.86( 78.78%) 0.0000 0.0013 0.0015 0.2160 0.0079 0.0166 0.2032 0.0291 0.1147 -0.0117 -0.0938 0.2325 -0.0098 -0.0004 0.0697 -0.1781 0.1012 -0.2791 0.1080 0.6506 -0.3092 -0.2524 0.0389 0.2830 -0.1435 -0.1023 -0.0548 41. (0.00008) RY*( 6) C 2 s( 2.97%)p21.37( 63.50%)d11.28( 33.53%) 42. (0.00000) RY*( 7) C 2 s( 99.85%)p 0.00( 0.11%)d 0.00( 0.04%) 43. (0.00000) RY*( 8) C 2 s( 74.33%)p 0.33( 24.64%)d 0.01( 1.03%) 44. (0.00000) RY*( 9) C 2 s( 2.73%)p35.53( 96.98%)d 0.11( 0.29%) 45. (0.00000) RY*(10) C 2 s( 37.01%)p 1.69( 62.36%)d 0.02( 0.63%) 46. (0.00000) RY*(11) C 2 s( 0.14%)p99.99( 95.11%)d33.89( 4.75%) 47. (0.00000) RY*(12) C 2 s( 0.01%)p99.99( 97.61%)d99.99( 2.38%) 48. (0.00000) RY*(13) C 2 s( 3.62%)p 7.60( 27.50%)d19.03( 68.88%) 49. (0.00000) RY*(14) C 2 s( 0.02%)p99.99( 2.79%)d99.99( 97.19%) 50. (0.00000) RY*(15) C 2 s( 0.41%)p99.99( 99.41%)d 0.44( 0.18%) 51. (0.00000) RY*(16) C 2 s( 0.06%)p79.44( 5.11%)d99.99( 94.83%) 52. (0.00000) RY*(17) C 2 s( 0.02%)p99.99( 6.86%)d99.99( 93.13%) 53. (0.00000) RY*(18) C 2 s( 0.61%)p 9.48( 5.76%)d99.99( 93.63%) 54. (0.00001) RY*(19) C 2 s( 0.21%)p 7.44( 1.54%)d99.99( 98.25%) 55. (0.00000) RY*(20) C 2 s( 0.76%)p 7.41( 5.64%)d99.99( 93.60%) 56. (0.00000) RY*(21) C 2 s( 0.26%)p 6.75( 1.78%)d99.99( 97.96%) 57. (0.00000) RY*(22) C 2 s( 0.03%)p41.48( 1.10%)d99.99( 98.87%) 58. (0.00032) RY*( 1) H 3 s( 86.43%)p 0.16( 13.57%) -0.0047 0.9297 0.0037 -0.3600 0.0691 0.0364 59. (0.00013) RY*( 2) H 3 s( 24.62%)p 3.06( 75.38%) 0.0044 -0.1031 0.4854 -0.0958 0.8629 0.0005 60. (0.00013) RY*( 3) H 3 s( 0.25%)p99.99( 99.75%) -0.0009 0.0390 -0.0310 0.0040 0.0232 -0.9985 61. (0.00005) RY*( 4) H 3 s( 73.84%)p 0.35( 26.16%) 62. (0.00001) RY*( 5) H 3 s( 14.88%)p 5.72( 85.12%) 63. (0.00061) RY*( 1) H 4 s( 96.25%)p 0.04( 3.75%) -0.0036 0.9811 -0.0031 -0.0037 0.1627 -0.1049 64. (0.00014) RY*( 2) H 4 s( 42.52%)p 1.35( 57.48%) 0.0007 0.0136 0.6519 -0.5090 0.2449 0.5058 65. (0.00011) RY*( 3) H 4 s( 0.95%)p99.99( 99.05%) 0.0029 -0.0403 0.0887 0.7535 0.5165 0.3949 66. (0.00006) RY*( 4) H 4 s( 51.45%)p 0.94( 48.55%) 67. (0.00003) RY*( 5) H 4 s( 8.85%)p10.30( 91.15%) 68. (0.00057) RY*( 1) H 5 s( 95.88%)p 0.04( 4.12%) -0.0038 0.9792 0.0018 -0.0842 0.1434 0.1163 69. (0.00014) RY*( 2) H 5 s( 45.94%)p 1.18( 54.06%) 0.0024 -0.0267 0.6773 -0.4226 0.3323 -0.5015 70. (0.00011) RY*( 3) H 5 s( 0.24%)p99.99( 99.76%) 0.0012 0.0135 0.0474 0.7926 0.5616 -0.2325 71. (0.00005) RY*( 4) H 5 s( 20.09%)p 3.98( 79.91%) 72. (0.00004) RY*( 5) H 5 s( 37.87%)p 1.64( 62.13%) 73. (0.00172) RY*( 1) O 6 s( 22.10%)p 2.91( 64.31%)d 0.61( 13.59%) -0.0000 0.0038 0.4206 0.2100 -0.0059 -0.0005 -0.6406 -0.1582 -0.0062 0.0040 0.1951 -0.0545 0.0203 0.0001 0.3939 -0.1046 0.0085 -0.0111 -0.0030 -0.0968 -0.0133 -0.1288 0.0110 0.3104 -0.0027 -0.1148 -0.0017 74. (0.00069) RY*( 2) O 6 s( 25.37%)p 2.47( 62.69%)d 0.47( 11.94%) -0.0000 -0.0086 0.3758 -0.3352 0.0043 0.0018 0.4767 -0.0002 0.0239 0.0014 0.5648 -0.0358 0.0182 -0.0107 0.2554 -0.1124 0.0238 -0.2081 -0.0301 -0.1632 -0.0032 -0.0789 -0.0484 -0.0420 0.0259 0.1922 -0.0240 75. (0.00039) RY*( 3) O 6 s( 14.63%)p 2.09( 30.65%)d 3.74( 54.72%) 0.0000 0.0027 0.3423 -0.1708 -0.0022 -0.0126 -0.1009 -0.0830 0.0119 -0.0025 0.0704 -0.0365 0.1251 0.0135 -0.4870 0.1482 -0.0886 -0.2590 -0.0380 0.4875 -0.0045 0.3120 0.0872 0.3325 0.0701 0.1372 -0.0422 76. (0.00011) RY*( 4) O 6 s( 29.95%)p 0.61( 18.36%)d 1.73( 51.68%) 0.0000 0.0032 0.5417 -0.0773 -0.0127 -0.0197 -0.0730 -0.1853 0.0386 0.0064 -0.0787 0.2729 -0.1264 0.0113 -0.2117 0.0186 0.0105 0.4784 0.0074 0.0126 0.0076 0.0182 -0.0741 -0.5219 0.0449 -0.0226 0.0834 77. (0.00007) RY*( 5) O 6 s( 8.93%)p 8.55( 76.31%)d 1.65( 14.75%) 78. (0.00006) RY*( 6) O 6 s( 22.04%)p 2.15( 47.31%)d 1.39( 30.65%) 79. (0.00000) RY*( 7) O 6 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 80. (0.00000) RY*( 8) O 6 s( 2.38%)p38.38( 91.19%)d 2.71( 6.44%) 81. (0.00000) RY*( 9) O 6 s( 0.61%)p99.99( 90.91%)d13.79( 8.48%) 82. (0.00000) RY*(10) O 6 s( 47.54%)p 1.07( 50.79%)d 0.04( 1.67%) 83. (0.00000) RY*(11) O 6 s( 9.28%)p 9.76( 90.59%)d 0.01( 0.13%) 84. (0.00000) RY*(12) O 6 s( 0.10%)p99.99( 99.24%)d 6.79( 0.66%) 85. (0.00000) RY*(13) O 6 s( 0.27%)p99.99( 99.71%)d 0.10( 0.03%) 86. (0.00000) RY*(14) O 6 s( 0.17%)p 4.16( 0.72%)d99.99( 99.10%) 87. (0.00000) RY*(15) O 6 s( 3.21%)p10.43( 33.42%)d19.77( 63.38%) 88. (0.00000) RY*(16) O 6 s( 0.71%)p 3.28( 2.34%)d99.99( 96.94%) 89. (0.00000) RY*(17) O 6 s( 5.37%)p 4.07( 21.85%)d13.56( 72.79%) 90. (0.00000) RY*(18) O 6 s( 0.21%)p 2.82( 0.59%)d99.99( 99.21%) 91. (0.00000) RY*(19) O 6 s( 1.33%)p 7.57( 10.07%)d66.60( 88.60%) 92. (0.00000) RY*(20) O 6 s( 0.59%)p 3.07( 1.81%)d99.99( 97.59%) 93. (0.00000) RY*(21) O 6 s( 5.09%)p 1.37( 6.99%)d17.28( 87.92%) 94. (0.00000) RY*(22) O 6 s( 0.15%)p 2.34( 0.36%)d99.99( 99.49%) 95. (0.00099) RY*( 1) H 7 s( 14.83%)p 5.74( 85.17%) 0.0039 0.3632 0.1280 0.0010 0.4297 0.8167 96. (0.00071) RY*( 2) H 7 s( 61.36%)p 0.63( 38.64%) -0.0130 0.7397 -0.2575 0.5168 0.0861 -0.3344 97. (0.00041) RY*( 3) H 7 s( 77.36%)p 0.29( 22.64%) 0.0045 0.4563 0.7519 -0.3500 -0.2677 -0.1795 98. (0.00028) RY*( 4) H 7 s( 44.51%)p 1.25( 55.49%) -0.0020 -0.3281 0.5809 0.7362 0.1137 -0.0058 99. (0.00002) RY*( 5) H 7 s( 2.11%)p46.30( 97.89%) 100. (0.00097) RY*( 1) H 8 s( 7.26%)p12.76( 92.74%) 0.0060 0.2605 -0.0689 -0.0114 0.3662 0.8906 101. (0.00052) RY*( 2) H 8 s( 25.09%)p 2.99( 74.91%) 0.0116 -0.0624 0.4968 -0.6216 -0.5384 0.2700 102. (0.00042) RY*( 3) H 8 s( 93.18%)p 0.07( 6.82%) 0.0012 0.9607 0.0943 -0.0580 -0.0787 -0.2421 103. (0.00009) RY*( 4) H 8 s( 67.36%)p 0.48( 32.64%) 104. (0.00001) RY*( 5) H 8 s( 7.29%)p12.72( 92.71%) 105. (0.00076) RY*( 1) H 9 s( 92.85%)p 0.08( 7.15%) -0.0039 0.9636 0.0066 0.2068 -0.1684 -0.0195 106. (0.00014) RY*( 2) H 9 s( 49.23%)p 1.03( 50.77%) 0.0034 -0.1001 0.6945 0.0770 -0.3824 -0.5963 107. (0.00007) RY*( 3) H 9 s( 43.08%)p 1.32( 56.92%) 108. (0.00003) RY*( 4) H 9 s( 6.04%)p15.56( 93.96%) 109. (0.00004) RY*( 5) H 9 s( 8.84%)p10.31( 91.16%) 110. (0.00075) RY*( 1) H 10 s( 92.92%)p 0.08( 7.08%) -0.0043 0.9639 0.0072 0.2190 -0.1424 -0.0500 111. (0.00014) RY*( 2) H 10 s( 51.01%)p 0.96( 48.99%) 0.0040 -0.0843 0.7092 0.2139 -0.3943 0.5373 112. (0.00008) RY*( 3) H 10 s( 47.59%)p 1.10( 52.41%) 113. (0.00005) RY*( 4) H 10 s( 7.66%)p12.05( 92.34%) 114. (0.00002) RY*( 5) H 10 s( 0.85%)p99.99( 99.15%) 115. (0.00290) BD*( 1) C 1 - C 2 ( 47.74%) 0.6910* C 1 s( 34.16%)p 1.92( 65.73%)d 0.00( 0.12%) 0.0001 0.5840 -0.0224 -0.0023 0.0006 0.6332 -0.0101 -0.0107 -0.0001 -0.5045 -0.0041 0.0071 0.0008 -0.0393 -0.0005 0.0002 -0.0005 -0.0283 0.0000 -0.0012 -0.0012 0.0019 -0.0005 -0.0037 0.0036 -0.0177 0.0026 ( 52.26%) -0.7229* C 2 s( 27.80%)p 2.59( 72.06%)d 0.01( 0.15%) 0.0002 0.5262 -0.0329 0.0016 -0.0001 -0.6953 0.0265 0.0107 0.0033 0.4836 -0.0209 -0.0085 -0.0021 0.0436 -0.0012 -0.0015 -0.0002 -0.0286 -0.0010 -0.0042 0.0010 0.0017 0.0004 0.0116 -0.0007 -0.0221 0.0021 116. (0.05640) BD*( 1) C 1 - O 6 ( 76.74%) 0.8760* C 1 s( 13.44%)p 6.42( 86.32%)d 0.02( 0.24%) 0.0000 0.3648 -0.0354 0.0080 -0.0013 -0.7608 0.0326 0.0085 0.0079 -0.5289 0.0139 0.0042 0.0064 -0.0548 0.0131 0.0002 0.0023 0.0355 0.0119 -0.0031 0.0073 -0.0023 0.0053 0.0145 0.0026 -0.0253 -0.0039 ( 23.26%) -0.4823* O 6 s( 31.34%)p 2.19( 68.63%)d 0.00( 0.03%) -0.0000 0.5598 0.0029 -0.0073 -0.0001 0.6590 0.0067 -0.0105 0.0006 0.4908 0.0022 -0.0059 -0.0005 0.1046 0.0014 -0.0042 -0.0021 0.0072 0.0012 0.0129 -0.0014 0.0069 -0.0000 -0.0029 0.0009 -0.0048 0.0001 117. (0.01325) BD*( 1) C 1 - H 9 ( 38.63%) 0.6215* C 1 s( 26.22%)p 2.81( 73.64%)d 0.01( 0.14%) 0.0000 -0.5118 -0.0155 -0.0011 -0.0001 0.0836 0.0053 0.0040 -0.0008 -0.5385 -0.0011 -0.0026 -0.0013 0.6627 0.0139 0.0032 0.0023 0.0090 -0.0014 -0.0112 0.0024 0.0279 0.0024 0.0074 0.0026 -0.0194 0.0000 ( 61.37%) -0.7834* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 0.0001 -0.0011 0.0137 -0.0143 118. (0.01438) BD*( 1) C 1 - H 10 ( 39.04%) 0.6248* C 1 s( 26.39%)p 2.78( 73.47%)d 0.01( 0.14%) 0.0000 -0.5133 -0.0199 0.0022 0.0002 0.0972 0.0065 0.0023 -0.0004 -0.4132 0.0066 -0.0030 -0.0003 -0.7445 -0.0114 -0.0036 -0.0024 0.0061 0.0000 0.0109 -0.0008 -0.0225 -0.0022 0.0029 0.0031 -0.0272 -0.0004 ( 60.96%) -0.7808* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 0.0002 -0.0014 0.0113 0.0157 119. (0.00343) BD*( 1) C 2 - H 3 ( 37.17%) 0.6097* C 2 s( 23.14%)p 3.32( 76.75%)d 0.00( 0.11%) 0.0002 -0.4810 -0.0052 0.0013 0.0000 -0.7154 0.0009 -0.0064 -0.0011 -0.5027 -0.0207 -0.0013 -0.0004 -0.0492 -0.0020 -0.0003 0.0004 -0.0256 -0.0038 -0.0045 0.0010 -0.0044 0.0012 0.0047 -0.0055 0.0194 -0.0014 ( 62.83%) -0.7927* H 3 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0003 -0.0003 0.0154 0.0070 0.0011 120. (0.00678) BD*( 1) C 2 - H 4 ( 38.64%) 0.6216* C 2 s( 24.36%)p 3.10( 75.52%)d 0.01( 0.12%) 0.0000 0.4934 0.0113 -0.0005 -0.0000 0.0200 -0.0239 0.0001 -0.0010 -0.5646 0.0015 -0.0017 -0.0006 0.6597 0.0121 0.0002 0.0008 0.0014 0.0003 -0.0087 0.0062 -0.0295 -0.0009 -0.0043 -0.0047 0.0140 0.0014 ( 61.36%) -0.7833* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0007 0.0001 -0.0050 0.0106 -0.0116 121. (0.00634) BD*( 1) C 2 - H 5 ( 37.92%) 0.6158* C 2 s( 24.81%)p 3.03( 75.08%)d 0.00( 0.11%) 0.0000 0.4980 0.0103 0.0004 0.0002 0.0241 -0.0180 0.0009 0.0004 -0.4372 0.0034 -0.0017 -0.0002 -0.7473 -0.0125 -0.0011 -0.0012 -0.0004 0.0016 0.0073 -0.0047 0.0233 0.0019 -0.0014 -0.0030 0.0213 0.0020 ( 62.08%) -0.7879* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0001 -0.0036 0.0085 0.0135 122. (0.00575) BD*( 1) O 6 - H 7 ( 22.15%) 0.4706* O 6 s( 25.22%)p 2.96( 74.71%)d 0.00( 0.07%) 0.0001 -0.5021 0.0090 -0.0022 0.0000 0.0201 -0.0003 -0.0007 -0.0010 0.6631 -0.0211 0.0012 0.0014 -0.5536 0.0027 -0.0000 0.0014 -0.0035 0.0000 0.0043 -0.0003 0.0227 0.0025 0.0026 0.0039 -0.0107 -0.0007 ( 77.85%) -0.8823* H 7 s( 99.82%)p 0.00( 0.18%) -0.9991 -0.0027 0.0013 0.0006 -0.0345 0.0240 123. (0.00394) BD*( 1) O 6 - H 8 ( 22.08%) 0.4699* O 6 s( 25.04%)p 2.99( 74.89%)d 0.00( 0.07%) -0.0001 0.5003 -0.0089 0.0038 -0.0000 -0.7502 0.0146 -0.0004 0.0001 0.4297 -0.0039 0.0009 0.0003 0.0341 0.0098 -0.0012 -0.0021 -0.0155 -0.0036 -0.0144 0.0015 0.0042 0.0009 0.0087 0.0021 -0.0120 -0.0010 ( 77.92%) -0.8827* H 8 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0001 -0.0011 0.0365 -0.0207 0.0021 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 92.9 323.0 92.9 320.7 2.3 87.1 145.4 2.4 2. BD ( 1) C 1 - O 6 95.2 215.2 92.6 215.3 2.7 83.0 36.6 2.2 6. BD ( 1) C 2 - H 4 39.8 274.2 40.0 269.5 3.0 -- -- -- 7. BD ( 1) C 2 - H 5 150.3 274.8 150.2 271.0 1.9 -- -- -- 13. LP ( 1) O 6 -- -- 156.2 276.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 73. RY*( 1) O 6 0.74 1.59 0.031 1. BD ( 1) C 1 - C 2 /116. BD*( 1) C 1 - O 6 0.66 0.75 0.020 1. BD ( 1) C 1 - C 2 /123. BD*( 1) O 6 - H 8 0.93 0.99 0.027 2. BD ( 1) C 1 - O 6 / 97. RY*( 3) H 7 0.63 2.85 0.038 2. BD ( 1) C 1 - O 6 /119. BD*( 1) C 2 - H 3 1.10 1.24 0.033 3. BD ( 1) C 1 - H 9 / 37. RY*( 2) C 2 0.77 1.43 0.030 3. BD ( 1) C 1 - H 9 /116. BD*( 1) C 1 - O 6 2.08 0.63 0.033 3. BD ( 1) C 1 - H 9 /120. BD*( 1) C 2 - H 4 2.47 0.96 0.044 3. BD ( 1) C 1 - H 9 /122. BD*( 1) O 6 - H 7 1.46 0.87 0.032 4. BD ( 1) C 1 - H 10 / 37. RY*( 2) C 2 0.64 1.43 0.027 4. BD ( 1) C 1 - H 10 /116. BD*( 1) C 1 - O 6 2.90 0.63 0.039 4. BD ( 1) C 1 - H 10 /121. BD*( 1) C 2 - H 5 2.31 0.97 0.042 5. BD ( 1) C 2 - H 3 /116. BD*( 1) C 1 - O 6 8.38 0.56 0.061 6. BD ( 1) C 2 - H 4 / 17. RY*( 4) C 1 0.61 2.06 0.032 6. BD ( 1) C 2 - H 4 /116. BD*( 1) C 1 - O 6 0.77 0.57 0.019 6. BD ( 1) C 2 - H 4 /117. BD*( 1) C 1 - H 9 2.79 0.88 0.044 7. BD ( 1) C 2 - H 5 /116. BD*( 1) C 1 - O 6 0.82 0.57 0.019 7. BD ( 1) C 2 - H 5 /118. BD*( 1) C 1 - H 10 2.89 0.87 0.045 8. BD ( 1) O 6 - H 7 / 14. RY*( 1) C 1 2.02 1.64 0.051 8. BD ( 1) O 6 - H 7 /102. RY*( 3) H 8 0.53 2.82 0.034 9. BD ( 1) O 6 - H 8 / 14. RY*( 1) C 1 0.60 1.64 0.028 9. BD ( 1) O 6 - H 8 / 16. RY*( 3) C 1 0.57 2.15 0.031 9. BD ( 1) O 6 - H 8 / 36. RY*( 1) C 2 0.64 1.71 0.030 9. BD ( 1) O 6 - H 8 /115. BD*( 1) C 1 - C 2 0.52 1.25 0.023 10. CR ( 1) C 1 / 39. RY*( 4) C 2 0.71 10.96 0.079 10. CR ( 1) C 1 /116. BD*( 1) C 1 - O 6 3.07 10.22 0.160 11. CR ( 1) C 2 / 17. RY*( 4) C 1 0.56 11.58 0.072 11. CR ( 1) C 2 / 20. RY*( 7) C 1 0.74 11.07 0.081 11. CR ( 1) C 2 / 58. RY*( 1) H 3 0.64 11.27 0.076 11. CR ( 1) C 2 / 68. RY*( 1) H 5 0.51 10.92 0.066 12. CR ( 1) O 6 / 97. RY*( 3) H 7 0.72 21.10 0.110 12. CR ( 1) O 6 /102. RY*( 3) H 8 0.84 21.04 0.119 13. LP ( 1) O 6 / 95. RY*( 1) H 7 1.38 2.24 0.050 13. LP ( 1) O 6 /100. RY*( 1) H 8 1.42 2.29 0.051 13. LP ( 1) O 6 /117. BD*( 1) C 1 - H 9 0.90 0.93 0.026 13. LP ( 1) O 6 /118. BD*( 1) C 1 - H 10 1.56 0.93 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H7O) 1. BD ( 1) C 1 - C 2 1.99348 -0.87386 123(v),73(v),116(g) 2. BD ( 1) C 1 - O 6 1.99517 -1.03535 119(v),97(v) 3. BD ( 1) C 1 - H 9 1.98317 -0.75454 120(v),116(g),122(v),37(v) 4. BD ( 1) C 1 - H 10 1.98732 -0.75796 116(g),121(v),37(v) 5. BD ( 1) C 2 - H 3 1.95511 -0.68972 116(v) 6. BD ( 1) C 2 - H 4 1.98327 -0.70123 117(v),116(v),17(v) 7. BD ( 1) C 2 - H 5 1.98398 -0.69721 118(v),116(v) 8. BD ( 1) O 6 - H 7 1.99600 -1.06571 14(v),102(v) 9. BD ( 1) O 6 - H 8 1.99568 -1.06472 36(r),14(v),16(v),115(v) 10. CR ( 1) C 1 1.99922 -10.34830 116(g),39(v) 11. CR ( 1) C 2 1.99933 -10.22395 20(v),58(v),17(v),68(v) 12. CR ( 1) O 6 1.99976 -19.28682 102(v),97(v) 13. LP ( 1) O 6 1.99155 -0.75495 118(v),100(v),95(v),117(v) 14. RY*( 1) C 1 0.00294 0.57291 15. RY*( 2) C 1 0.00122 0.83549 16. RY*( 3) C 1 0.00101 1.08617 17. RY*( 4) C 1 0.00067 1.35685 18. RY*( 5) C 1 0.00055 1.51439 19. RY*( 6) C 1 0.00028 2.00970 20. RY*( 7) C 1 0.00014 0.84291 21. RY*( 8) C 1 0.00004 1.35329 22. RY*( 9) C 1 0.00000 1.85566 23. RY*( 10) C 1 0.00000 1.48584 24. RY*( 11) C 1 0.00000 0.68852 25. RY*( 12) C 1 0.00000 2.69660 26. RY*( 13) C 1 0.00000 0.95084 27. RY*( 14) C 1 0.00000 2.82516 28. RY*( 15) C 1 0.00000 1.21380 29. RY*( 16) C 1 0.00000 1.63687 30. RY*( 17) C 1 0.00000 22.70449 31. RY*( 18) C 1 0.00000 2.57988 32. RY*( 19) C 1 0.00000 0.45302 33. RY*( 20) C 1 0.00000 1.62811 34. RY*( 21) C 1 0.00000 1.59552 35. RY*( 22) C 1 0.00000 3.04231 36. RY*( 1) C 2 0.00205 0.64841 37. RY*( 2) C 2 0.00177 0.67106 38. RY*( 3) C 2 0.00064 1.04109 39. RY*( 4) C 2 0.00023 0.61055 40. RY*( 5) C 2 0.00010 0.73427 41. RY*( 6) C 2 0.00008 0.84547 42. RY*( 7) C 2 0.00000 23.02088 43. RY*( 8) C 2 0.00000 0.51093 44. RY*( 9) C 2 0.00000 2.39384 45. RY*( 10) C 2 0.00000 0.37642 46. RY*( 11) C 2 0.00000 0.23693 47. RY*( 12) C 2 0.00000 2.72242 48. RY*( 13) C 2 0.00000 1.22907 49. RY*( 14) C 2 0.00000 3.02393 50. RY*( 15) C 2 0.00000 2.24434 51. RY*( 16) C 2 0.00000 3.03277 52. RY*( 17) C 2 0.00000 1.37163 53. RY*( 18) C 2 0.00000 2.70418 54. RY*( 19) C 2 0.00001 1.17740 55. RY*( 20) C 2 0.00000 2.65983 56. RY*( 21) C 2 0.00000 1.48687 57. RY*( 22) C 2 0.00000 2.87861 58. RY*( 1) H 3 0.00032 1.04406 59. RY*( 2) H 3 0.00013 1.88510 60. RY*( 3) H 3 0.00013 1.73601 61. RY*( 4) H 3 0.00005 1.82623 62. RY*( 5) H 3 0.00001 2.09601 63. RY*( 1) H 4 0.00061 0.63302 64. RY*( 2) H 4 0.00014 1.91488 65. RY*( 3) H 4 0.00011 1.76153 66. RY*( 4) H 4 0.00006 1.98806 67. RY*( 5) H 4 0.00003 2.33689 68. RY*( 1) H 5 0.00057 0.69743 69. RY*( 2) H 5 0.00014 1.89008 70. RY*( 3) H 5 0.00011 1.78428 71. RY*( 4) H 5 0.00005 2.36087 72. RY*( 5) H 5 0.00004 1.94979 73. RY*( 1) O 6 0.00172 0.71791 74. RY*( 2) O 6 0.00069 0.61209 75. RY*( 3) O 6 0.00039 1.46628 76. RY*( 4) O 6 0.00011 1.34912 77. RY*( 5) O 6 0.00007 0.99078 78. RY*( 6) O 6 0.00006 1.12001 79. RY*( 7) O 6 0.00000 49.16032 80. RY*( 8) O 6 0.00000 0.48223 81. RY*( 9) O 6 0.00000 4.80381 82. RY*( 10) O 6 0.00000 0.84748 83. RY*( 11) O 6 0.00000 0.59400 84. RY*( 12) O 6 0.00000 4.68972 85. RY*( 13) O 6 0.00000 4.82148 86. RY*( 14) O 6 0.00000 6.75738 87. RY*( 15) O 6 0.00000 1.56060 88. RY*( 16) O 6 0.00000 6.34825 89. RY*( 17) O 6 0.00000 1.64525 90. RY*( 18) O 6 0.00000 6.54850 91. RY*( 19) O 6 0.00000 2.04286 92. RY*( 20) O 6 0.00000 6.46704 93. RY*( 21) O 6 0.00000 1.87597 94. RY*( 22) O 6 0.00000 6.52219 95. RY*( 1) H 7 0.00099 1.48142 96. RY*( 2) H 7 0.00071 1.00330 97. RY*( 3) H 7 0.00041 1.81774 98. RY*( 4) H 7 0.00028 1.03260 99. RY*( 5) H 7 0.00002 2.23673 100. RY*( 1) H 8 0.00097 1.53665 101. RY*( 2) H 8 0.00052 1.34298 102. RY*( 3) H 8 0.00042 1.75350 103. RY*( 4) H 8 0.00009 0.78725 104. RY*( 5) H 8 0.00001 2.14411 105. RY*( 1) H 9 0.00076 0.59536 106. RY*( 2) H 9 0.00014 1.79683 107. RY*( 3) H 9 0.00007 1.96821 108. RY*( 4) H 9 0.00003 2.40029 109. RY*( 5) H 9 0.00004 1.88044 110. RY*( 1) H 10 0.00075 0.57436 111. RY*( 2) H 10 0.00014 1.86387 112. RY*( 3) H 10 0.00008 1.94535 113. RY*( 4) H 10 0.00005 2.35633 114. RY*( 5) H 10 0.00002 1.87974 115. BD*( 1) C 1 - C 2 0.00290 0.18687 116. BD*( 1) C 1 - O 6 0.05640 -0.12725 117. BD*( 1) C 1 - H 9 0.01325 0.17735 118. BD*( 1) C 1 - H 10 0.01438 0.17409 119. BD*( 1) C 2 - H 3 0.00343 0.20731 120. BD*( 1) C 2 - H 4 0.00678 0.20408 121. BD*( 1) C 2 - H 5 0.00634 0.21614 122. BD*( 1) O 6 - H 7 0.00575 0.11063 123. BD*( 1) O 6 - H 8 0.00394 0.11206 ------------------------------- Total Lewis 25.86303 ( 99.4732%) Valence non-Lewis 0.11318 ( 0.4353%) Rydberg non-Lewis 0.02379 ( 0.0915%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H7O1(1+)\ESSELMAN\15-Au g-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H7O( +1) protonated ethanol\\1,1\C\C,1,1.494617125\H,2,1.094393521,1,106.82 30372\H,2,1.092133205,1,112.4407657,3,117.0146014,0\H,2,1.089828528,1, 112.0155324,3,-117.9174776,0\O,1,1.572264343,2,107.4542557,3,178.02096 64,0\H,6,0.976265747,1,113.0450039,2,53.14749274,0\H,6,0.97624364,1,11 4.0767856,2,179.1454042,0\H,1,1.086586591,2,114.6152395,3,66.59738848, 0\H,1,1.087498514,2,115.2292018,3,-65.61174952,0\\Version=ES64L-G16Rev C.01\State=1-A\HF=-155.4048616\RMSD=6.388e-09\Dipole=-0.6309898,0.4536 132,-1.0074971\Quadrupole=0.9777599,-2.9644708,1.9867109,-1.7699814,2. 9928255,-0.1709135\PG=C01 [X(C2H7O1)]\\@ The archive entry for this job was punched. FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 1 minutes 34.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 15 11:47:17 2026.