Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385338/Gau-537337.inp" -scrdir="/scratch/webmo-1704971/385338/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 537340. 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 31-May-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,NBO7Read) ----------------------------------------------------- 1/38=1,163=2,172=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=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------------------- C2H6O2 1,2-ethanediol aGg' -------------------------- 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 1.51415 B2 1.43238 B3 0.96193 B4 1.09713 B5 1.09537 B6 1.42007 B7 0.96548 B8 1.0916 B9 1.09766 A1 106.86197 A2 109.49928 A3 109.88836 A4 109.68837 A5 111.96387 A6 106.90103 A7 109.73169 A8 109.29433 D1 -165.29421 D2 120.23507 D3 -119.87139 D4 61.87562 D5 -52.20121 D6 -179.72241 D7 -61.21458 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 1.514154 3 8 0 1.370795 0.000000 1.929640 4 1 0 1.423673 -0.230187 2.862127 5 1 0 -0.519506 0.891346 1.887383 6 1 0 -0.513661 -0.894318 1.883189 7 8 0 0.620818 -1.161499 -0.531138 8 1 0 1.487104 -1.233748 -0.111036 9 1 0 -1.027490 0.004978 -0.368540 10 1 0 0.498869 0.907987 -0.362689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514154 0.000000 3 O 2.366979 1.432379 0.000000 4 H 3.204934 1.974047 0.961933 0.000000 5 H 2.150953 1.097125 2.090340 2.446202 0.000000 6 H 2.147104 1.095372 2.086418 2.269946 1.785678 7 O 1.420071 2.432635 2.822582 3.609178 3.371016 8 H 1.935444 2.524848 2.387471 3.138607 3.540648 9 H 1.091596 2.144830 3.321660 4.062107 2.476466 10 H 1.097658 2.143793 2.615237 3.542618 2.469856 6 7 8 9 10 6 H 0.000000 7 O 2.680933 0.000000 8 H 2.845208 0.965483 0.000000 9 H 2.478515 2.025839 2.814949 0.000000 10 H 3.052456 2.079908 2.372123 1.773480 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 0.730145 0.568119 0.271989 2 6 0 -0.683609 0.601097 -0.269189 3 8 0 -1.343279 -0.572412 0.220117 4 1 0 -2.155776 -0.714028 -0.274967 5 1 0 -1.194907 1.507773 0.077505 6 1 0 -0.659666 0.600379 -1.364299 7 8 0 1.449357 -0.565899 -0.189897 8 1 0 0.906931 -1.340584 0.004513 9 1 0 1.276444 1.449003 -0.070331 10 1 0 0.699133 0.588643 1.369017 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3892584 5.5578481 4.5949274 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 133.0731823780 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) = -230.340267903 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 -- -19.13999 -19.12097 -10.22624 -10.21868 -1.04370 Alpha occ. eigenvalues -- -1.01699 -0.74988 -0.62707 -0.54303 -0.50411 Alpha occ. eigenvalues -- -0.47275 -0.43240 -0.41506 -0.36709 -0.34112 Alpha occ. eigenvalues -- -0.29808 -0.27950 Alpha virt. eigenvalues -- -0.00887 0.01742 0.02680 0.03851 0.05643 Alpha virt. eigenvalues -- 0.06814 0.07911 0.11494 0.13393 0.14484 Alpha virt. eigenvalues -- 0.15965 0.16502 0.17720 0.18615 0.20198 Alpha virt. eigenvalues -- 0.21569 0.22024 0.23709 0.24141 0.24648 Alpha virt. eigenvalues -- 0.25708 0.26833 0.29959 0.31197 0.34094 Alpha virt. eigenvalues -- 0.42452 0.45182 0.48257 0.49682 0.50386 Alpha virt. eigenvalues -- 0.53350 0.55063 0.57951 0.62747 0.64454 Alpha virt. eigenvalues -- 0.65637 0.66531 0.70765 0.74000 0.80875 Alpha virt. eigenvalues -- 0.86114 0.90856 0.97315 0.98033 1.00811 Alpha virt. eigenvalues -- 1.02848 1.04617 1.06155 1.08173 1.11474 Alpha virt. eigenvalues -- 1.16975 1.22642 1.23533 1.31306 1.33380 Alpha virt. eigenvalues -- 1.34111 1.38777 1.45465 1.46597 1.51332 Alpha virt. eigenvalues -- 1.54458 1.59342 1.66379 1.69993 1.77095 Alpha virt. eigenvalues -- 1.79212 1.80676 1.83088 1.91913 2.02160 Alpha virt. eigenvalues -- 2.07354 2.10371 2.12542 2.15817 2.21222 Alpha virt. eigenvalues -- 2.22821 2.25561 2.28249 2.29932 2.41678 Alpha virt. eigenvalues -- 2.46662 2.47676 2.53336 2.59829 2.63434 Alpha virt. eigenvalues -- 2.72127 2.73452 2.75066 2.82388 2.94870 Alpha virt. eigenvalues -- 2.98246 3.16468 3.27437 3.32212 3.34234 Alpha virt. eigenvalues -- 3.39134 3.42516 3.46665 3.47937 3.52311 Alpha virt. eigenvalues -- 3.54994 3.57703 3.83446 3.93262 4.19548 Alpha virt. eigenvalues -- 4.21914 4.45993 5.00046 5.04511 5.35008 Alpha virt. eigenvalues -- 5.41487 5.74832 5.77914 6.85956 6.89001 Alpha virt. eigenvalues -- 6.96249 6.98554 6.99949 7.06763 7.14274 Alpha virt. eigenvalues -- 7.18054 7.30133 7.33409 23.88957 23.97391 Alpha virt. eigenvalues -- 49.92103 49.95742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13999 -19.12097 -10.22624 -10.21868 -1.04370 1 1 C 1S 0.00000 0.00003 0.00944 0.56297 -0.02611 2 2S 0.00000 -0.00010 0.00772 0.46309 -0.04002 3 2PX -0.00007 -0.00003 -0.00046 0.00023 0.00140 4 2PY -0.00003 0.00003 -0.00003 -0.00066 -0.01970 5 2PZ 0.00001 0.00002 -0.00018 -0.00041 -0.00841 6 3S -0.00001 -0.00001 0.00105 0.01962 0.10301 7 3PX 0.00051 0.00073 0.00090 0.00045 -0.00438 8 3PY 0.00023 -0.00096 0.00034 0.00090 -0.03072 9 3PZ -0.00003 -0.00039 0.00023 0.00082 -0.01270 10 4S -0.00205 0.00841 0.00382 -0.00909 0.03008 11 4PX 0.00193 0.00004 0.00087 0.00171 -0.01293 12 4PY -0.00020 -0.00297 0.00036 0.00262 -0.00454 13 4PZ 0.00008 -0.00203 -0.00022 0.00141 0.00068 14 5S 0.00685 -0.00643 0.00569 -0.00887 -0.01235 15 5PX -0.00169 0.00053 -0.00133 0.00127 0.00658 16 5PY -0.00049 0.00146 0.00019 -0.00032 -0.00116 17 5PZ -0.00041 0.00118 -0.00089 -0.00021 -0.00040 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 0.00098 -0.00088 24 7D+1 -0.00024 0.00015 -0.00128 -0.00081 0.00125 25 7D-1 -0.00016 0.00044 -0.00049 -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 -0.00946 -0.03881 29 2S -0.00011 -0.00000 0.46311 -0.00783 -0.05955 30 2PX 0.00005 0.00010 -0.00036 0.00048 -0.01431 31 2PY 0.00002 -0.00005 -0.00077 -0.00003 -0.03349 32 2PZ -0.00001 -0.00002 0.00040 0.00018 0.01320 33 3S 0.00002 0.00006 0.01950 0.00036 0.15360 34 3PX -0.00070 -0.00053 -0.00031 -0.00089 -0.01575 35 3PY -0.00091 0.00027 0.00110 0.00035 -0.04934 36 3PZ 0.00037 0.00007 -0.00091 -0.00025 0.01999 37 4S 0.00823 -0.00180 -0.00905 0.00504 0.01974 38 4PX 0.00056 -0.00193 -0.00124 -0.00094 -0.00397 39 4PY -0.00255 0.00028 0.00276 0.00007 -0.00239 40 4PZ 0.00174 0.00043 -0.00155 0.00011 -0.00419 41 5S -0.00840 0.00511 -0.00821 0.00665 0.03626 42 5PX -0.00129 0.00134 -0.00100 0.00139 0.00100 43 5PY 0.00145 -0.00070 -0.00040 -0.00010 -0.00798 44 5PZ -0.00139 0.00021 0.00012 0.00111 0.00560 45 6D 0 -0.00000 0.00003 0.00006 0.00001 -0.00401 46 6D+1 -0.00008 -0.00002 -0.00003 0.00005 -0.00179 47 6D-1 -0.00003 -0.00002 -0.00006 -0.00003 -0.00433 48 6D+2 -0.00008 0.00004 -0.00012 0.00003 -0.00262 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 -0.00042 52 7D-1 -0.00025 0.00016 0.00125 0.00070 -0.00595 53 7D+2 -0.00002 -0.00062 -0.00059 -0.00140 -0.00025 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 -0.09693 56 2S 0.46970 -0.00006 -0.00009 0.00001 -0.15501 57 2PX -0.00040 -0.00002 0.00009 0.00003 -0.01048 58 2PY 0.00074 -0.00001 0.00014 -0.00000 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0.06506 -0.00312 -0.03000 0.03054 0.05051 114 5PX 0.03673 0.00113 0.01325 0.02562 0.03221 115 5PY -0.00497 0.00894 -0.00485 -0.00525 -0.00493 116 5PZ 0.02325 -0.00866 0.08127 -0.01517 0.02523 117 6D 0 0.00341 0.00049 0.00112 -0.00064 0.00275 118 6D+1 0.00202 -0.00007 -0.00350 0.00064 0.00139 119 6D-1 -0.00013 0.00317 -0.00001 0.00039 -0.00026 120 6D+2 -0.00146 0.00027 -0.00089 -0.00205 -0.00130 121 6D-2 -0.00075 -0.00651 -0.00004 -0.00016 -0.00036 122 7D 0 0.00868 -0.00176 0.01021 -0.00381 0.00758 123 7D+1 0.00576 -0.00075 -0.01643 0.00352 0.00359 124 7D-1 -0.00108 0.00801 0.00142 0.00315 -0.00113 125 7D+2 -0.01482 -0.00176 -0.00193 -0.01193 -0.01233 126 7D-2 0.00355 -0.01559 -0.00098 -0.00322 0.00317 127 8 H 1S -0.07826 -0.10516 0.02915 0.01628 -0.05549 128 2S -0.11132 -0.13412 0.04496 -0.03495 -0.08164 129 3S -0.04355 -0.03903 0.01083 -0.03972 -0.03362 130 4PX 0.00452 -0.01586 0.00893 0.01164 0.00551 131 4PY -0.01960 -0.00933 0.00698 0.00408 -0.01463 132 4PZ 0.00803 0.00432 0.02140 -0.00569 0.00770 133 9 H 1S -0.00606 -0.01709 0.00571 -0.02901 -0.00513 134 2S -0.02071 -0.02852 0.01236 -0.04236 -0.01679 135 3S -0.02170 -0.02227 0.03308 -0.03731 -0.01604 136 4PX 0.00009 0.00257 0.00111 0.00180 -0.00012 137 4PY 0.00328 -0.00062 -0.00229 0.00261 0.00259 138 4PZ 0.00162 -0.00192 -0.00022 -0.00081 0.00114 139 10 H 1S 0.00288 -0.00617 -0.02933 -0.00525 -0.00124 140 2S -0.00463 -0.00222 -0.05643 0.00171 -0.00987 141 3S 0.00017 0.00155 -0.07692 0.01979 -0.00640 142 4PX -0.00063 0.00234 0.00144 -0.00020 -0.00075 143 4PY 0.00211 -0.00341 -0.00072 -0.00085 0.00175 144 4PZ 0.00158 -0.00170 0.00239 0.00091 0.00158 111 112 113 114 115 111 4PY 0.11604 112 4PZ -0.01074 0.29822 113 5S -0.00510 -0.02355 0.02306 114 5PX -0.00066 0.01415 0.00580 0.00700 115 5PY 0.00637 -0.00471 0.00046 -0.00058 0.00138 116 5PZ -0.00756 0.07580 -0.00376 0.00527 -0.00191 117 6D 0 0.00012 0.00119 0.00075 0.00035 0.00002 118 6D+1 -0.00018 -0.00300 0.00079 0.00010 0.00000 119 6D-1 0.00217 -0.00008 -0.00004 -0.00003 0.00012 120 6D+2 0.00021 -0.00084 -0.00009 -0.00013 0.00013 121 6D-2 -0.00434 -0.00009 -0.00008 -0.00021 -0.00024 122 7D 0 -0.00177 0.00957 0.00138 0.00095 -0.00007 123 7D+1 -0.00084 -0.01435 0.00274 0.00006 -0.00000 124 7D-1 0.00562 0.00091 -0.00042 -0.00005 0.00028 125 7D+2 -0.00062 -0.00237 -0.00231 -0.00144 0.00058 126 7D-2 -0.01085 -0.00068 0.00118 -0.00020 -0.00063 127 8 H 1S -0.06542 0.02120 -0.02098 -0.00744 -0.00425 128 2S -0.08433 0.03421 -0.03028 -0.01243 -0.00522 129 3S -0.02520 0.00778 -0.01324 -0.00567 -0.00123 130 4PX -0.01069 0.00817 0.00010 0.00089 -0.00093 131 4PY -0.00485 0.00498 -0.00518 -0.00168 -0.00027 132 4PZ 0.00235 0.01980 -0.00047 0.00145 -0.00011 133 9 H 1S -0.01460 0.00573 -0.01404 -0.00578 -0.00740 134 2S -0.02279 0.01176 -0.02288 -0.00985 -0.01075 135 3S -0.01519 0.02977 -0.01332 -0.00529 -0.00389 136 4PX 0.00213 0.00074 0.00075 -0.00002 0.00055 137 4PY -0.00022 -0.00199 0.00242 0.00070 0.00074 138 4PZ -0.00154 -0.00040 0.00010 -0.00029 -0.00032 139 10 H 1S -0.00586 -0.03160 0.00529 -0.00223 0.00114 140 2S -0.00280 -0.05896 0.00731 -0.00424 0.00251 141 3S 0.00163 -0.07253 0.00960 -0.00318 0.00249 142 4PX 0.00167 0.00113 -0.00045 -0.00050 -0.00016 143 4PY -0.00252 -0.00048 0.00019 -0.00004 -0.00039 144 4PZ -0.00092 0.00287 0.00028 0.00023 -0.00012 116 117 118 119 120 116 5PZ 0.02213 117 6D 0 0.00034 0.00005 118 6D+1 -0.00058 0.00002 0.00006 119 6D-1 -0.00021 0.00001 -0.00001 0.00005 120 6D+2 -0.00028 -0.00001 0.00000 0.00000 0.00003 121 6D-2 0.00007 -0.00003 -0.00000 -0.00008 -0.00001 122 7D 0 0.00230 0.00016 -0.00004 -0.00000 -0.00003 123 7D+1 -0.00293 0.00002 0.00023 -0.00003 0.00000 124 7D-1 -0.00054 0.00001 -0.00005 0.00013 -0.00000 125 7D+2 -0.00118 -0.00013 -0.00008 -0.00002 0.00014 126 7D-2 0.00024 0.00002 0.00006 -0.00020 -0.00004 127 8 H 1S 0.00408 -0.00138 -0.00100 -0.00131 -0.00015 128 2S 0.00731 -0.00166 -0.00130 -0.00170 -0.00005 129 3S 0.00166 -0.00053 -0.00036 -0.00051 0.00007 130 4PX 0.00252 -0.00004 -0.00008 -0.00020 -0.00011 131 4PY 0.00049 -0.00029 -0.00026 -0.00011 0.00001 132 4PZ 0.00510 0.00017 -0.00015 0.00006 -0.00005 133 9 H 1S 0.00608 -0.00044 0.00016 -0.00028 -0.00082 134 2S 0.01017 -0.00081 0.00013 -0.00051 -0.00119 135 3S 0.01040 -0.00036 -0.00029 -0.00039 -0.00040 136 4PX -0.00049 0.00005 -0.00003 0.00005 0.00004 137 4PY -0.00086 0.00008 0.00002 -0.00000 0.00008 138 4PZ -0.00049 0.00002 0.00001 0.00001 -0.00004 139 10 H 1S -0.01963 0.00040 -0.00003 0.00058 0.00017 140 2S -0.03225 0.00046 0.00002 0.00091 0.00033 141 3S -0.02527 0.00014 0.00059 0.00035 0.00028 142 4PX 0.00008 0.00000 -0.00002 0.00004 -0.00004 143 4PY 0.00026 0.00000 0.00004 -0.00005 -0.00004 144 4PZ 0.00221 -0.00002 0.00003 -0.00010 -0.00002 121 122 123 124 125 121 6D-2 0.00019 122 7D 0 0.00001 0.00068 123 7D+1 0.00002 -0.00031 0.00101 124 7D-1 -0.00020 0.00003 -0.00022 0.00042 125 7D+2 0.00006 -0.00029 -0.00028 -0.00005 0.00102 126 7D-2 0.00043 0.00021 0.00025 -0.00053 -0.00009 127 8 H 1S 0.00320 -0.00162 -0.00309 -0.00254 0.00334 128 2S 0.00406 -0.00170 -0.00407 -0.00361 0.00503 129 3S 0.00116 -0.00071 -0.00104 -0.00126 0.00200 130 4PX 0.00043 0.00027 -0.00034 -0.00040 -0.00029 131 4PY 0.00033 -0.00044 -0.00086 -0.00009 0.00081 132 4PZ -0.00016 0.00079 -0.00082 0.00018 -0.00038 133 9 H 1S 0.00061 -0.00152 0.00109 -0.00123 -0.00333 134 2S 0.00106 -0.00259 0.00125 -0.00203 -0.00437 135 3S 0.00079 -0.00041 -0.00089 -0.00124 -0.00072 136 4PX -0.00005 0.00019 -0.00015 0.00020 0.00015 137 4PY -0.00000 0.00024 0.00005 0.00002 0.00028 138 4PZ 0.00006 0.00012 0.00002 0.00006 -0.00022 139 10 H 1S 0.00011 0.00176 -0.00035 0.00253 0.00048 140 2S 0.00005 0.00191 -0.00013 0.00387 0.00114 141 3S 0.00005 -0.00039 0.00268 0.00137 0.00059 142 4PX -0.00003 0.00002 -0.00006 0.00013 -0.00017 143 4PY 0.00009 0.00000 0.00017 -0.00017 -0.00020 144 4PZ 0.00006 -0.00012 0.00018 -0.00040 -0.00010 126 127 128 129 130 126 7D-2 0.00118 127 8 H 1S 0.00528 0.08136 128 2S 0.00712 0.10011 0.13011 129 3S 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7D+2 0.03066 54 7D-2 0.02293 55 3 O 1S 1.08389 56 2S 0.90915 57 2PX 0.30484 58 2PY 0.31820 59 2PZ 0.35489 60 3S 0.99445 61 3PX 0.64648 62 3PY 0.67558 63 3PZ 0.72776 64 4S 0.83445 65 4PX 0.44666 66 4PY 0.50284 67 4PZ 0.55711 68 5S -0.00618 69 5PX 0.01926 70 5PY 0.02861 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 0.00545 79 7D-1 0.00557 80 7D+2 0.00658 81 7D-2 0.00321 82 4 H 1S 0.27219 83 2S 0.35680 84 3S 0.03403 85 4PX 0.02729 86 4PY 0.01569 87 4PZ 0.01991 88 5 H 1S 0.28249 89 2S 0.50565 90 3S 0.08618 91 4PX 0.00643 92 4PY 0.01145 93 4PZ 0.00531 94 6 H 1S 0.28274 95 2S 0.49958 96 3S 0.08199 97 4PX 0.00374 98 4PY 0.00336 99 4PZ 0.01572 100 7 O 1S 1.08390 101 2S 0.90915 102 2PX 0.33600 103 2PY 0.26515 104 2PZ 0.37592 105 3S 0.99657 106 3PX 0.69852 107 3PY 0.58920 108 3PZ 0.76354 109 4S 0.83900 110 4PX 0.52042 111 4PY 0.36957 112 4PZ 0.61076 113 5S -0.02816 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 0.00997 127 8 H 1S 0.26919 128 2S 0.35052 129 3S 0.04285 130 4PX 0.01981 131 4PY 0.02381 132 4PZ 0.01872 133 9 H 1S 0.28297 134 2S 0.50898 135 3S 0.07841 136 4PX 0.00712 137 4PY 0.01065 138 4PZ 0.00550 139 10 H 1S 0.28232 140 2S 0.50213 141 3S 0.08822 142 4PX 0.00380 143 4PY 0.00324 144 4PZ 0.01573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935757 0.217148 -0.102320 0.017878 -0.068022 -0.051131 2 C 0.217148 4.913936 0.215776 -0.016420 0.441098 0.440231 3 O -0.102320 0.215776 8.176141 0.252663 -0.040636 -0.047446 4 H 0.017878 -0.016420 0.252663 0.489658 -0.004214 -0.008592 5 H -0.068022 0.441098 -0.040636 -0.004214 0.622416 -0.054585 6 H -0.051131 0.440231 -0.047446 -0.008592 -0.054585 0.609041 7 O 0.175816 -0.011230 -0.003488 -0.001321 0.006974 -0.004744 8 H 0.012434 -0.031388 0.013327 -0.002461 -0.000331 0.001055 9 H 0.450245 -0.064719 0.008908 -0.000706 -0.000597 -0.005047 10 H 0.385098 -0.013103 -0.002752 -0.000574 -0.004598 0.008361 7 8 9 10 1 C 0.175816 0.012434 0.450245 0.385098 2 C -0.011230 -0.031388 -0.064719 -0.013103 3 O -0.003488 0.013327 0.008908 -0.002752 4 H -0.001321 -0.002461 -0.000706 -0.000574 5 H 0.006974 -0.000331 -0.000597 -0.004598 6 H -0.004744 0.001055 -0.005047 0.008361 7 O 8.109875 0.270058 -0.055937 -0.044941 8 H 0.270058 0.459053 0.009219 -0.006068 9 H -0.055937 0.009219 0.597953 -0.045689 10 H -0.044941 -0.006068 -0.045689 0.619717 Mulliken charges: 1 1 C 0.027097 2 C -0.091328 3 O -0.470172 4 H 0.274089 5 H 0.102495 6 H 0.112858 7 O -0.441062 8 H 0.275103 9 H 0.106370 10 H 0.104550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238017 2 C 0.124025 3 O -0.196083 7 O -0.165959 Electronic spatial extent (au): = 301.3259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2499 Y= 0.9703 Z= -0.5474 Tot= 2.5106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1091 YY= -23.0563 ZZ= -25.9308 XY= 1.3240 XZ= 3.3760 YZ= 0.3378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0770 YY= 1.9758 ZZ= -0.8988 XY= 1.3240 XZ= 3.3760 YZ= 0.3378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7729 YYY= -7.1683 ZZZ= -0.2202 XYY= 1.1142 XXY= -0.7549 XXZ= -3.3372 XZZ= -0.5807 YZZ= -0.6634 YYZ= -0.3870 XYZ= -2.2914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.5730 YYYY= -91.0226 ZZZZ= -49.3709 XXXY= 17.4437 XXXZ= 9.0681 YYYX= -2.2382 YYYZ= 0.3227 ZZZX= 1.9700 ZZZY= -0.0171 XXYY= -48.9896 XXZZ= -48.1587 YYZZ= -25.8262 XXYZ= 2.2249 YYXZ= -0.2129 ZZXY= 0.6247 N-N= 1.330731823780D+02 E-N=-8.071041935052D+02 KE= 2.294915637044D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.139990 29.130167 2 O -19.120969 29.130222 3 O -10.226241 15.959448 4 O -10.218680 15.959262 5 O -1.043705 2.485465 6 O -1.016992 2.642646 7 O -0.749877 1.684018 8 O -0.627071 1.665494 9 O -0.543034 1.469872 10 O -0.504115 1.642375 11 O -0.472749 1.469838 12 O -0.432399 1.563453 13 O -0.415062 1.612429 14 O -0.367092 2.037306 15 O -0.341119 2.006932 16 O -0.298082 2.109394 17 O -0.279503 2.177461 18 V -0.008868 0.508558 19 V 0.017424 0.400683 20 V 0.026802 0.396579 21 V 0.038510 0.322451 22 V 0.056431 0.418682 23 V 0.068139 0.410183 24 V 0.079108 0.276613 25 V 0.114940 0.448742 26 V 0.133933 0.764048 27 V 0.144843 0.502662 28 V 0.159654 1.068845 29 V 0.165018 1.014659 30 V 0.177200 1.042661 31 V 0.186147 0.872643 32 V 0.201979 1.015851 33 V 0.215686 0.863659 34 V 0.220237 1.004406 35 V 0.237094 0.979207 36 V 0.241406 0.805642 37 V 0.246483 0.776255 38 V 0.257076 0.909964 39 V 0.268326 1.055179 40 V 0.299586 0.688485 41 V 0.311969 0.754382 42 V 0.340942 1.079068 43 V 0.424523 0.961129 44 V 0.451820 1.134569 45 V 0.482573 1.953714 46 V 0.496821 1.462927 47 V 0.503862 1.552966 48 V 0.533500 1.568214 49 V 0.550631 1.714322 50 V 0.579513 1.833096 51 V 0.627471 1.831233 52 V 0.644539 1.787519 53 V 0.656372 1.546451 54 V 0.665311 1.607817 55 V 0.707647 1.597471 56 V 0.740004 1.798732 57 V 0.808746 1.814984 58 V 0.861144 1.900704 59 V 0.908555 1.552474 60 V 0.973150 1.939441 61 V 0.980327 1.858164 62 V 1.008107 2.038522 63 V 1.028476 1.854748 64 V 1.046167 2.259182 65 V 1.061552 2.010436 66 V 1.081730 2.167142 67 V 1.114739 2.492764 68 V 1.169750 2.441108 69 V 1.226423 2.295908 70 V 1.235327 2.264699 71 V 1.313065 2.567495 72 V 1.333801 2.510910 73 V 1.341109 2.421396 74 V 1.387766 2.550071 75 V 1.454655 2.575312 76 V 1.465967 2.647736 77 V 1.513316 3.287246 78 V 1.544581 2.832996 79 V 1.593416 2.813422 80 V 1.663788 2.592063 81 V 1.699933 2.632733 82 V 1.770951 2.779596 83 V 1.792119 2.843660 84 V 1.806762 2.692500 85 V 1.830879 2.765737 86 V 1.919127 2.769428 87 V 2.021599 2.931641 88 V 2.073542 3.317883 89 V 2.103712 3.124092 90 V 2.125418 3.094901 91 V 2.158170 3.857632 92 V 2.212219 3.879989 93 V 2.228207 3.886007 94 V 2.255614 3.655971 95 V 2.282491 3.933724 96 V 2.299321 3.940362 97 V 2.416776 3.802092 98 V 2.466622 3.596846 99 V 2.476759 3.662784 100 V 2.533357 3.604678 101 V 2.598290 4.077601 102 V 2.634344 3.904910 103 V 2.721274 4.086418 104 V 2.734515 4.111576 105 V 2.750657 4.253673 106 V 2.823882 4.818237 107 V 2.948701 5.010438 108 V 2.982458 4.848922 109 V 3.164682 6.076929 110 V 3.274374 5.972568 111 V 3.322121 5.656630 112 V 3.342338 5.572419 113 V 3.391342 5.299262 114 V 3.425157 5.624118 115 V 3.466647 5.828328 116 V 3.479369 5.672604 117 V 3.523109 5.723913 118 V 3.549939 5.617930 119 V 3.577031 5.781425 120 V 3.834460 6.872360 121 V 3.932621 6.380066 122 V 4.195482 6.269057 123 V 4.219141 6.346464 124 V 4.459926 7.162621 125 V 5.000461 11.771666 126 V 5.045109 11.769191 127 V 5.350078 11.742735 128 V 5.414865 11.837148 129 V 5.748319 12.040137 130 V 5.779140 12.200581 131 V 6.859561 10.280370 132 V 6.890010 10.291935 133 V 6.962488 10.376055 134 V 6.985540 10.392151 135 V 6.999489 10.395143 136 V 7.067633 10.458890 137 V 7.142743 10.566801 138 V 7.180538 10.608261 139 V 7.301335 10.771095 140 V 7.334088 10.791069 141 V 23.889566 60.306543 142 V 23.973911 60.392002 143 V 49.921028 123.706499 144 V 49.957423 123.701307 Total kinetic energy from orbitals= 2.294915637044D+02 Running external command "gaunbo7 R" input file "/scratch/webmo-1704971/385338/Gau-537340.EIn" output file "/scratch/webmo-1704971/385338/Gau-537340.EOu" message file "/scratch/webmo-1704971/385338/Gau-537340.EMs" fchk file "/scratch/webmo-1704971/385338/Gau-537340.EFC" mat. el file "/scratch/webmo-1704971/385338/Gau-537340.EUF" Writing WrtUnf unformatted file "/scratch/webmo-1704971/385338/Gau-537340.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 52 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 52 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 52 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 92 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 92 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 92 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 156 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 10 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 18 to matrix element file. Write BOND TYPES from file 0 offset 0 length 18 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 10 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 10 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 10 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 10 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 10 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 40 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 10 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 10 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 10 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 10 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 10 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 10 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 10 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 30 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 30 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 10440 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 10440 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 10440 length 10440 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 10440 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 20736 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 31320 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 144 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 20736 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 10440 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 10440 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 10440 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 10440 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H6O2 1,2-ethanediol aGg' NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.21858 2 C 1 s Val( 2s) 1.01873 -0.18135 3 C 1 s Ryd( 3s) 0.00394 1.16320 4 C 1 s Ryd( 4s) 0.00019 4.83009 5 C 1 s Ryd( 5s) 0.00000 21.63534 6 C 1 px Val( 2p) 0.97751 -0.06991 7 C 1 px Ryd( 3p) 0.00456 0.85930 8 C 1 px Ryd( 5p) 0.00012 2.79110 9 C 1 px Ryd( 4p) 0.00010 1.26799 10 C 1 py Val( 2p) 0.90657 -0.07773 11 C 1 py Ryd( 3p) 0.00320 0.71844 12 C 1 py Ryd( 5p) 0.00010 2.95683 13 C 1 py Ryd( 4p) 0.00007 0.51956 14 C 1 pz Val( 2p) 1.11817 -0.09180 15 C 1 pz Ryd( 3p) 0.00180 0.75965 16 C 1 pz Ryd( 5p) 0.00015 2.94004 17 C 1 pz Ryd( 4p) 0.00003 0.58726 18 C 1 dxy Ryd( 3d) 0.00111 1.97221 19 C 1 dxy Ryd( 4d) 0.00023 3.06343 20 C 1 dxz Ryd( 3d) 0.00074 1.90568 21 C 1 dxz Ryd( 4d) 0.00012 2.94383 22 C 1 dyz Ryd( 3d) 0.00135 1.84733 23 C 1 dyz Ryd( 4d) 0.00008 2.93022 24 C 1 dx2y2 Ryd( 3d) 0.00160 1.99984 25 C 1 dx2y2 Ryd( 4d) 0.00016 3.02686 26 C 1 dz2 Ryd( 3d) 0.00160 2.02121 27 C 1 dz2 Ryd( 4d) 0.00006 3.10585 28 C 2 s Cor( 1s) 1.99999 -10.22614 29 C 2 s Val( 2s) 1.03058 -0.19137 30 C 2 s Ryd( 3s) 0.00449 1.11049 31 C 2 s Ryd( 4s) 0.00024 5.75703 32 C 2 s Ryd( 5s) 0.00001 12.64016 33 C 2 px Val( 2p) 0.99887 -0.08899 34 C 2 px Ryd( 3p) 0.00102 0.84668 35 C 2 px Ryd( 5p) 0.00020 2.15577 36 C 2 px Ryd( 4p) 0.00010 2.02332 37 C 2 py Val( 2p) 0.89169 -0.08074 38 C 2 py Ryd( 3p) 0.00288 0.73917 39 C 2 py Ryd( 5p) 0.00013 1.98920 40 C 2 py Ryd( 4p) 0.00005 1.43741 41 C 2 pz Val( 2p) 1.11361 -0.09844 42 C 2 pz Ryd( 3p) 0.00138 0.78045 43 C 2 pz Ryd( 5p) 0.00010 2.05761 44 C 2 pz Ryd( 4p) 0.00006 1.53862 45 C 2 dxy Ryd( 3d) 0.00128 1.98011 46 C 2 dxy Ryd( 4d) 0.00014 2.99390 47 C 2 dxz Ryd( 3d) 0.00094 1.91992 48 C 2 dxz Ryd( 4d) 0.00009 2.88499 49 C 2 dyz Ryd( 3d) 0.00088 1.90512 50 C 2 dyz Ryd( 4d) 0.00008 2.96016 51 C 2 dx2y2 Ryd( 3d) 0.00161 2.04300 52 C 2 dx2y2 Ryd( 4d) 0.00007 3.00225 53 C 2 dz2 Ryd( 3d) 0.00159 2.05048 54 C 2 dz2 Ryd( 4d) 0.00007 3.02821 55 O 3 s Cor( 1s) 2.00000 -19.13989 56 O 3 s Val( 2s) 1.69116 -0.75234 57 O 3 s Ryd( 3s) 0.00104 1.46764 58 O 3 s Ryd( 4s) 0.00011 1.60757 59 O 3 s Ryd( 5s) 0.00000 49.41762 60 O 3 px Val( 2p) 1.59072 -0.29575 61 O 3 px Ryd( 3p) 0.00307 0.62347 62 O 3 px Ryd( 4p) 0.00012 0.89204 63 O 3 px Ryd( 5p) 0.00001 5.35208 64 O 3 py Val( 2p) 1.64928 -0.30359 65 O 3 py Ryd( 3p) 0.00178 0.52665 66 O 3 py Ryd( 4p) 0.00028 0.87957 67 O 3 py Ryd( 5p) 0.00001 4.98029 68 O 3 pz Val( 2p) 1.81655 -0.31210 69 O 3 pz Ryd( 3p) 0.00169 0.52196 70 O 3 pz Ryd( 4p) 0.00017 0.89671 71 O 3 pz Ryd( 5p) 0.00001 5.01777 72 O 3 dxy Ryd( 3d) 0.00165 1.83819 73 O 3 dxy Ryd( 4d) 0.00001 7.00545 74 O 3 dxz Ryd( 3d) 0.00325 1.96178 75 O 3 dxz Ryd( 4d) 0.00001 6.92996 76 O 3 dyz Ryd( 3d) 0.00261 1.80783 77 O 3 dyz Ryd( 4d) 0.00002 6.97561 78 O 3 dx2y2 Ryd( 3d) 0.00181 1.96096 79 O 3 dx2y2 Ryd( 4d) 0.00002 7.01024 80 O 3 dz2 Ryd( 3d) 0.00236 1.71785 81 O 3 dz2 Ryd( 4d) 0.00001 6.92119 82 H 4 s Val( 1s) 0.52632 0.12327 83 H 4 s Ryd( 2s) 0.00068 0.60555 84 H 4 s Ryd( 3s) 0.00028 2.06282 85 H 4 px Ryd( 2p) 0.00059 2.52486 86 H 4 py Ryd( 2p) 0.00069 1.88688 87 H 4 pz Ryd( 2p) 0.00073 2.05794 88 H 5 s Val( 1s) 0.83548 0.01117 89 H 5 s Ryd( 2s) 0.00197 0.40740 90 H 5 s Ryd( 3s) 0.00004 2.31468 91 H 5 px Ryd( 2p) 0.00028 2.06570 92 H 5 py Ryd( 2p) 0.00044 2.35827 93 H 5 pz Ryd( 2p) 0.00014 1.96676 94 H 6 s Val( 1s) 0.83235 0.01458 95 H 6 s Ryd( 2s) 0.00215 0.44952 96 H 6 s Ryd( 3s) 0.00006 2.28154 97 H 6 px Ryd( 2p) 0.00011 1.93094 98 H 6 py Ryd( 2p) 0.00006 1.95110 99 H 6 pz Ryd( 2p) 0.00067 2.52148 100 O 7 s Cor( 1s) 2.00000 -19.12085 101 O 7 s Val( 2s) 1.68654 -0.73043 102 O 7 s Ryd( 3s) 0.00075 1.38794 103 O 7 s Ryd( 4s) 0.00008 1.46765 104 O 7 s Ryd( 5s) 0.00000 49.62732 105 O 7 px Val( 2p) 1.74469 -0.29399 106 O 7 px Ryd( 3p) 0.00188 0.55922 107 O 7 px Ryd( 4p) 0.00034 0.90778 108 O 7 px Ryd( 5p) 0.00001 5.07527 109 O 7 py Val( 2p) 1.40380 -0.26291 110 O 7 py Ryd( 3p) 0.00250 0.57319 111 O 7 py Ryd( 4p) 0.00024 0.85207 112 O 7 py Ryd( 5p) 0.00000 5.39733 113 O 7 pz Val( 2p) 1.89282 -0.29465 114 O 7 pz Ryd( 3p) 0.00255 0.50159 115 O 7 pz Ryd( 4p) 0.00015 0.88277 116 O 7 pz Ryd( 5p) 0.00001 4.96967 117 O 7 dxy Ryd( 3d) 0.00417 2.14679 118 O 7 dxy Ryd( 4d) 0.00002 7.08325 119 O 7 dxz Ryd( 3d) 0.00344 1.73880 120 O 7 dxz Ryd( 4d) 0.00001 6.91524 121 O 7 dyz Ryd( 3d) 0.00105 1.83426 122 O 7 dyz Ryd( 4d) 0.00001 6.96712 123 O 7 dx2y2 Ryd( 3d) 0.00178 1.86150 124 O 7 dx2y2 Ryd( 4d) 0.00002 7.04521 125 O 7 dz2 Ryd( 3d) 0.00252 1.81365 126 O 7 dz2 Ryd( 4d) 0.00001 6.93504 127 H 8 s Val( 1s) 0.52366 0.14273 128 H 8 s Ryd( 2s) 0.00087 1.15840 129 H 8 s Ryd( 3s) 0.00028 1.64613 130 H 8 px Ryd( 2p) 0.00063 2.12780 131 H 8 py Ryd( 2p) 0.00045 2.55592 132 H 8 pz Ryd( 2p) 0.00089 1.86691 133 H 9 s Val( 1s) 0.81817 0.02424 134 H 9 s Ryd( 2s) 0.00114 0.38152 135 H 9 s Ryd( 3s) 0.00005 2.35485 136 H 9 px Ryd( 2p) 0.00028 2.11189 137 H 9 py Ryd( 2p) 0.00044 2.37813 138 H 9 pz Ryd( 2p) 0.00011 1.98258 139 H 10 s Val( 1s) 0.83524 0.02243 140 H 10 s Ryd( 2s) 0.00222 0.43404 141 H 10 s Ryd( 3s) 0.00009 2.32590 142 H 10 px Ryd( 2p) 0.00013 1.95785 143 H 10 py Ryd( 2p) 0.00006 1.95876 144 H 10 pz Ryd( 2p) 0.00070 2.53498 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.04228 1.99999 4.02098 0.02132 6.04228 C 2 -0.05215 1.99999 4.03475 0.01741 6.05215 O 3 -0.76772 2.00000 6.74771 0.02002 8.76772 H 4 0.47071 0.00000 0.52632 0.00297 0.52929 H 5 0.16165 0.00000 0.83548 0.00288 0.83835 H 6 0.16459 0.00000 0.83235 0.00306 0.83541 O 7 -0.74939 2.00000 6.72785 0.02154 8.74939 H 8 0.47321 0.00000 0.52366 0.00312 0.52679 H 9 0.17982 0.00000 0.81817 0.00202 0.82018 H 10 0.16156 0.00000 0.83524 0.00320 0.83844 ==================================================================== * Total * 0.00000 7.99996 25.90250 0.09754 34.00000 Natural Population --------------------------------------------------------- Core 7.99996 ( 99.9995% of 8) Valence 25.90250 ( 99.6250% of 26) Natural Minimal Basis 33.90246 ( 99.7131% of 34) Natural Rydberg Basis 0.09754 ( 0.2869% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.02)2p( 3.00)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.03)2p( 3.00)3p( 0.01)3d( 0.01) O 3 [core]2s( 1.69)2p( 5.06)3p( 0.01)3d( 0.01) H 4 1s( 0.53) H 5 1s( 0.84) H 6 1s( 0.83) O 7 [core]2s( 1.69)2p( 5.04)3p( 0.01)3d( 0.01) H 8 1s( 0.52) H 9 1s( 0.82) H 10 1s( 0.84) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.78391 0.21609 4 9 0 4 0 0 2 2 1.51 33.78391 0.21609 4 9 0 4 0 0 3 2 1.90 33.78391 0.21609 4 9 0 4 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99996 (100.000% of 8) Valence Lewis 25.78395 ( 99.169% of 26) ================== ============================= Total Lewis 33.78391 ( 99.364% of 34) ----------------------------------------------------- Valence non-Lewis 0.17278 ( 0.508% of 34) Rydberg non-Lewis 0.04331 ( 0.127% of 34) ================== ============================= Total non-Lewis 0.21609 ( 0.636% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) O 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.98483) LP ( 1) O 3 s( 49.46%)p 1.02( 50.46%)d 0.00( 0.08%) 0.0000 0.7032 0.0102 0.0006 0.0000 0.1730 0.0057 -0.0017 0.0013 -0.3835 -0.0004 -0.0002 -0.0008 0.5723 0.0057 -0.0040 0.0010 0.0114 -0.0008 -0.0080 0.0001 0.0193 -0.0005 0.0075 -0.0004 -0.0143 0.0008 6. (1.96233) LP ( 2) O 3 s( 0.39%)p99.99( 99.49%)d 0.32( 0.12%) 0.0000 0.0620 0.0032 -0.0014 0.0000 0.5137 0.0119 -0.0017 -0.0012 -0.5849 -0.0117 0.0003 0.0008 -0.6233 -0.0120 0.0010 0.0016 0.0168 -0.0005 -0.0059 0.0001 0.0044 -0.0003 0.0046 -0.0001 0.0295 -0.0011 7. (1.98181) LP ( 1) O 7 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) 0.0000 0.7064 0.0108 0.0001 0.0000 0.6116 0.0054 -0.0043 0.0018 -0.0334 0.0025 -0.0031 0.0003 -0.3532 -0.0037 0.0022 -0.0007 0.0019 0.0001 0.0191 -0.0003 0.0002 -0.0002 -0.0228 0.0010 0.0013 0.0003 8. (1.95778) LP ( 2) O 7 s( 0.06%)p99.99( 99.80%)d 2.64( 0.15%) 0.0000 0.0231 -0.0020 -0.0034 0.0000 0.4733 0.0112 -0.0003 -0.0005 -0.0936 -0.0024 -0.0007 0.0000 0.8745 0.0208 -0.0033 -0.0020 0.0041 -0.0003 -0.0225 0.0008 -0.0022 0.0002 -0.0171 0.0007 0.0251 -0.0006 9. (1.98989) BD ( 1) C 1- C 2 ( 49.31%) 0.7022* C 1 s( 29.65%)p 2.37( 70.22%)d 0.00( 0.13%) 0.0000 0.5444 -0.0115 0.0013 0.0002 -0.7778 -0.0067 0.0009 -0.0035 0.0050 0.0122 -0.0009 0.0011 -0.3113 0.0022 -0.0020 -0.0009 0.0042 -0.0013 0.0200 -0.0010 -0.0031 0.0013 0.0269 -0.0030 -0.0102 0.0009 ( 50.69%) 0.7119* C 2 s( 29.62%)p 2.37( 70.26%)d 0.00( 0.12%) 0.0000 0.5440 -0.0160 0.0013 0.0000 0.7818 -0.0010 0.0024 0.0043 -0.0179 0.0016 0.0003 0.0011 0.3017 -0.0040 0.0001 0.0024 -0.0077 0.0026 0.0206 -0.0022 0.0012 -0.0015 0.0250 -0.0019 -0.0083 0.0001 10. (1.99537) BD ( 1) C 1- O 7 ( 33.49%) 0.5787* C 1 s( 21.98%)p 3.54( 77.87%)d 0.01( 0.15%) 0.0000 0.4658 -0.0528 -0.0008 -0.0010 0.4299 0.0476 -0.0004 -0.0017 -0.7184 -0.0258 0.0012 -0.0019 -0.2732 -0.0131 0.0025 -0.0005 -0.0173 -0.0140 -0.0071 -0.0061 0.0182 0.0045 -0.0178 -0.0006 -0.0159 -0.0017 ( 66.51%) 0.8155* O 7 s( 29.36%)p 2.40( 70.37%)d 0.01( 0.27%) 0.0000 0.5416 -0.0150 0.0031 -0.0001 -0.4230 -0.0019 -0.0117 0.0002 0.6653 -0.0147 0.0046 -0.0006 0.2859 -0.0023 0.0041 -0.0005 -0.0345 -0.0019 -0.0258 0.0003 0.0214 0.0009 -0.0018 0.0002 -0.0195 0.0010 11. (1.97875) BD ( 1) C 1- H 9 ( 59.13%) 0.7690* C 1 s( 23.95%)p 3.17( 75.95%)d 0.00( 0.10%) 0.0000 0.4891 0.0158 -0.0020 0.0004 0.4549 0.0006 0.0008 -0.0044 0.6916 -0.0196 0.0019 0.0007 -0.2717 0.0105 -0.0001 -0.0007 0.0204 0.0015 -0.0033 -0.0046 -0.0188 0.0022 -0.0100 -0.0006 -0.0063 -0.0022 ( 40.87%) 0.6393* H 9 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0018 -0.0001 -0.0148 -0.0219 0.0063 12. (1.98618) BD ( 1) C 1- H 10 ( 58.82%) 0.7669* C 1 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.10%) 0.0000 0.4963 0.0244 0.0005 0.0000 -0.0005 0.0096 0.0013 -0.0032 -0.0100 0.0032 0.0001 -0.0004 0.8670 -0.0147 0.0013 -0.0009 0.0047 -0.0014 -0.0052 0.0023 0.0010 -0.0016 0.0041 -0.0031 0.0294 0.0023 ( 41.18%) 0.6417* H 10 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0057 -0.0002 -0.0015 -0.0011 -0.0265 13. (1.99497) BD ( 1) C 2- O 3 ( 32.77%) 0.5725* C 2 s( 21.06%)p 3.74( 78.78%)d 0.01( 0.16%) 0.0000 0.4556 -0.0551 -0.0048 0.0002 -0.4431 -0.0275 0.0025 0.0013 -0.7135 -0.0330 -0.0025 0.0020 0.2832 0.0176 0.0026 -0.0015 0.0266 0.0058 -0.0055 -0.0070 -0.0179 -0.0060 -0.0113 -0.0075 -0.0144 -0.0023 ( 67.23%) 0.8199* O 3 s( 29.26%)p 2.41( 70.51%)d 0.01( 0.24%) 0.0000 0.5408 -0.0127 0.0020 -0.0001 0.3570 -0.0064 0.0015 0.0002 0.6959 -0.0107 0.0100 -0.0004 -0.3051 0.0012 -0.0066 0.0005 0.0220 -0.0003 -0.0055 -0.0018 -0.0360 -0.0002 -0.0213 -0.0016 -0.0092 0.0003 14. (1.98497) BD ( 1) C 2- H 5 ( 58.69%) 0.7661* C 2 s( 24.77%)p 3.03( 75.14%)d 0.00( 0.09%) 0.0000 0.4972 0.0219 0.0002 -0.0003 -0.4363 0.0012 0.0025 0.0032 0.6959 -0.0094 -0.0011 0.0001 0.2766 -0.0084 0.0008 0.0016 -0.0204 -0.0007 -0.0034 -0.0033 0.0167 0.0000 -0.0113 -0.0006 -0.0085 -0.0007 ( 41.31%) 0.6427* H 5 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0047 -0.0001 0.0133 -0.0220 -0.0074 15. (1.98763) BD ( 1) C 2- H 6 ( 58.84%) 0.7671* C 2 s( 24.89%)p 3.01( 75.01%)d 0.00( 0.10%) 0.0000 0.4984 0.0237 0.0001 0.0002 -0.0125 -0.0004 0.0034 0.0022 -0.0201 0.0055 0.0005 -0.0002 -0.8657 0.0122 0.0007 -0.0006 -0.0026 0.0005 -0.0010 -0.0003 0.0023 0.0002 0.0042 -0.0020 0.0305 0.0014 ( 41.16%) 0.6416* H 6 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0047 0.0000 -0.0011 -0.0010 0.0262 16. (1.99044) BD ( 1) O 3- H 4 ( 73.72%) 0.8586* O 3 s( 20.83%)p 3.79( 78.90%)d 0.01( 0.28%) 0.0000 0.4563 -0.0081 -0.0036 0.0001 -0.7583 0.0245 0.0040 -0.0016 -0.1548 0.0218 0.0031 -0.0001 -0.4345 0.0040 -0.0010 -0.0011 -0.0021 -0.0003 0.0452 0.0005 -0.0059 0.0019 0.0253 0.0015 0.0056 -0.0003 ( 26.28%) 0.5126* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0011 -0.0017 0.0239 0.0061 0.0127 17. (1.98899) BD ( 1) O 7- H 8 ( 73.98%) 0.8601* O 7 s( 20.61%)p 3.84( 79.08%)d 0.02( 0.31%) 0.0000 0.4539 -0.0062 -0.0035 0.0001 -0.4695 0.0041 -0.0048 -0.0013 -0.7364 0.0371 0.0036 -0.0011 0.1631 0.0027 0.0018 0.0005 0.0416 0.0017 -0.0235 0.0015 -0.0165 -0.0009 0.0067 -0.0010 -0.0222 0.0005 ( 26.02%) 0.5101* H 8 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0043 -0.0004 0.0161 0.0234 -0.0045 ---------------- non-Lewis ---------------------------------------------------- 18. (0.02707) BD*( 1) C 1- C 2 ( 50.69%) 0.7119* C 1 s( 29.65%)p 2.37( 70.22%)d 0.00( 0.13%) 0.0000 0.5444 -0.0115 0.0013 0.0002 -0.7778 -0.0067 0.0009 -0.0035 0.0050 0.0122 -0.0009 0.0011 -0.3113 0.0022 -0.0020 -0.0009 0.0042 -0.0013 0.0200 -0.0010 -0.0031 0.0013 0.0269 -0.0030 -0.0102 0.0009 ( 49.31%) -0.7022* C 2 s( 29.62%)p 2.37( 70.26%)d 0.00( 0.12%) 0.0000 0.5440 -0.0160 0.0013 0.0000 0.7818 -0.0010 0.0024 0.0043 -0.0179 0.0016 0.0003 0.0011 0.3017 -0.0040 0.0001 0.0024 -0.0077 0.0026 0.0206 -0.0022 0.0012 -0.0015 0.0250 -0.0019 -0.0083 0.0001 19. (0.01435) BD*( 1) C 1- O 7 ( 66.51%) 0.8155* C 1 s( 21.98%)p 3.54( 77.87%)d 0.01( 0.15%) 0.0000 0.4658 -0.0528 -0.0008 -0.0010 0.4299 0.0476 -0.0004 -0.0017 -0.7184 -0.0258 0.0012 -0.0019 -0.2732 -0.0131 0.0025 -0.0005 -0.0173 -0.0140 -0.0071 -0.0061 0.0182 0.0045 -0.0178 -0.0006 -0.0159 -0.0017 ( 33.49%) -0.5787* O 7 s( 29.36%)p 2.40( 70.37%)d 0.01( 0.27%) 0.0000 0.5416 -0.0150 0.0031 -0.0001 -0.4230 -0.0019 -0.0117 0.0002 0.6653 -0.0147 0.0046 -0.0006 0.2859 -0.0023 0.0041 -0.0005 -0.0345 -0.0019 -0.0258 0.0003 0.0214 0.0009 -0.0018 0.0002 -0.0195 0.0010 20. (0.01713) BD*( 1) C 1- H 9 ( 40.87%) 0.6393* C 1 s( 23.95%)p 3.17( 75.95%)d 0.00( 0.10%) 0.0000 -0.4891 -0.0158 0.0020 -0.0004 -0.4549 -0.0006 -0.0008 0.0044 -0.6916 0.0196 -0.0019 -0.0007 0.2717 -0.0105 0.0001 0.0007 -0.0204 -0.0015 0.0033 0.0046 0.0188 -0.0022 0.0100 0.0006 0.0063 0.0022 ( 59.13%) -0.7690* H 9 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0018 0.0001 0.0148 0.0219 -0.0063 21. (0.03051) BD*( 1) C 1- H 10 ( 41.18%) 0.6417* C 1 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.10%) 0.0000 -0.4963 -0.0244 -0.0005 0.0000 0.0005 -0.0096 -0.0013 0.0032 0.0100 -0.0032 -0.0001 0.0004 -0.8670 0.0147 -0.0013 0.0009 -0.0047 0.0014 0.0052 -0.0023 -0.0010 0.0016 -0.0041 0.0031 -0.0294 -0.0023 ( 58.82%) -0.7669* H 10 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0057 0.0002 0.0015 0.0011 0.0265 22. (0.01721) BD*( 1) C 2- O 3 ( 67.23%) 0.8199* C 2 s( 21.06%)p 3.74( 78.78%)d 0.01( 0.16%) 0.0000 0.4556 -0.0551 -0.0048 0.0002 -0.4431 -0.0275 0.0025 0.0013 -0.7135 -0.0330 -0.0025 0.0020 0.2832 0.0176 0.0026 -0.0015 0.0266 0.0058 -0.0055 -0.0070 -0.0179 -0.0060 -0.0113 -0.0075 -0.0144 -0.0023 ( 32.77%) -0.5725* O 3 s( 29.26%)p 2.41( 70.51%)d 0.01( 0.24%) 0.0000 0.5408 -0.0127 0.0020 -0.0001 0.3570 -0.0064 0.0015 0.0002 0.6959 -0.0107 0.0100 -0.0004 -0.3051 0.0012 -0.0066 0.0005 0.0220 -0.0003 -0.0055 -0.0018 -0.0360 -0.0002 -0.0213 -0.0016 -0.0092 0.0003 23. (0.02754) BD*( 1) C 2- H 5 ( 41.31%) 0.6427* C 2 s( 24.77%)p 3.03( 75.14%)d 0.00( 0.09%) 0.0000 -0.4972 -0.0219 -0.0002 0.0003 0.4363 -0.0012 -0.0025 -0.0032 -0.6959 0.0094 0.0011 -0.0001 -0.2766 0.0084 -0.0008 -0.0016 0.0204 0.0007 0.0034 0.0033 -0.0167 0.0000 0.0113 0.0006 0.0085 0.0007 ( 58.69%) -0.7661* H 5 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0047 0.0001 -0.0133 0.0220 0.0074 24. (0.02514) BD*( 1) C 2- H 6 ( 41.16%) 0.6416* C 2 s( 24.89%)p 3.01( 75.01%)d 0.00( 0.10%) 0.0000 -0.4984 -0.0237 -0.0001 -0.0002 0.0125 0.0004 -0.0034 -0.0022 0.0201 -0.0055 -0.0005 0.0002 0.8657 -0.0122 -0.0007 0.0006 0.0026 -0.0005 0.0010 0.0003 -0.0023 -0.0002 -0.0042 0.0020 -0.0305 -0.0014 ( 58.84%) -0.7671* H 6 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0047 0.0000 0.0011 0.0010 -0.0262 25. (0.00496) BD*( 1) O 3- H 4 ( 26.28%) 0.5126* O 3 s( 20.83%)p 3.79( 78.90%)d 0.01( 0.28%) 0.0000 -0.4563 0.0081 0.0036 -0.0001 0.7583 -0.0245 -0.0040 0.0016 0.1548 -0.0218 -0.0031 0.0001 0.4345 -0.0040 0.0010 0.0011 0.0021 0.0003 -0.0452 -0.0005 0.0059 -0.0019 -0.0253 -0.0015 -0.0056 0.0003 ( 73.72%) -0.8586* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0011 0.0017 -0.0239 -0.0061 -0.0127 26. (0.00886) BD*( 1) O 7- H 8 ( 26.02%) 0.5101* O 7 s( 20.61%)p 3.84( 79.08%)d 0.02( 0.31%) 0.0000 -0.4539 0.0062 0.0035 -0.0001 0.4695 -0.0041 0.0048 0.0013 0.7364 -0.0371 -0.0036 0.0011 -0.1631 -0.0027 -0.0018 -0.0005 -0.0416 -0.0017 0.0235 -0.0015 0.0165 0.0009 -0.0067 0.0010 0.0222 -0.0005 ( 73.98%) -0.8601* H 8 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0043 0.0004 -0.0161 -0.0234 0.0045 27. (0.00459) RY ( 1) C 1 s( 6.77%)p12.33( 83.53%)d 1.43( 9.70%) 0.0000 0.0256 0.2585 0.0017 -0.0164 0.0353 -0.7729 -0.0684 0.0031 -0.0533 0.2070 0.1026 0.0800 -0.0088 0.4110 -0.0185 0.0081 0.0172 0.0118 -0.0272 0.0626 -0.1698 0.0823 0.1903 -0.1299 0.0009 -0.0564 28. (0.00284) RY ( 2) C 1 s( 10.21%)p 8.14( 83.11%)d 0.65( 6.68%) 0.0000 0.0058 0.3192 -0.0074 -0.0072 0.0247 0.2522 -0.0698 -0.0155 -0.0070 0.8222 -0.0483 0.0288 -0.0255 -0.2779 0.0090 0.0679 -0.0794 -0.1262 0.0262 0.0777 -0.0999 0.0273 0.1485 -0.0296 0.0642 0.0079 29. (0.00176) RY ( 3) C 1 s( 25.43%)p 0.51( 12.99%)d 2.42( 61.58%) 0.0000 0.0055 0.5020 -0.0436 -0.0189 -0.0088 -0.0462 0.0681 0.0974 -0.0183 -0.1280 0.0867 -0.1057 -0.0368 -0.1143 0.2499 -0.0363 0.2684 0.0128 -0.2869 0.0452 0.5007 -0.0314 -0.1052 -0.1072 0.4137 0.1172 30. (0.00092) RY ( 4) C 1 s( 5.49%)p 0.98( 5.35%)d16.25( 89.17%) 0.0000 -0.0025 0.2238 0.0669 0.0175 -0.0155 0.0675 0.1113 0.0934 -0.0262 0.0100 0.0368 -0.0144 0.0028 0.0441 -0.1486 -0.0346 0.5307 -0.1756 0.1473 0.1157 -0.3459 0.1178 -0.5947 -0.0961 -0.2154 0.0370 31. (0.00062) RY ( 5) C 1 s( 2.12%)p25.34( 53.80%)d20.76( 44.07%) 0.0000 -0.0051 0.0667 0.1290 0.0108 0.0153 -0.2187 -0.0487 -0.1418 -0.0185 -0.2629 -0.0442 0.0983 -0.0158 -0.6160 -0.0512 0.0643 0.1919 0.1811 0.3585 0.0521 -0.2886 0.0999 0.2532 -0.0662 0.2790 0.0196 32. (0.00031) RY ( 6) C 1 s( 29.05%)p 1.52( 44.24%)d 0.92( 26.71%) 0.0000 -0.0086 0.2659 0.4686 0.0138 0.0054 0.3988 -0.0489 -0.1501 -0.0136 -0.1160 -0.1332 0.0439 -0.0042 0.4653 -0.0919 0.0090 0.1247 0.0808 0.2222 -0.1598 0.0161 -0.0151 0.2989 -0.2322 0.1178 -0.1118 33. (0.00024) RY ( 7) C 1 s( 37.71%)p 1.01( 37.96%)d 0.65( 24.33%) 0.0000 0.0045 0.0596 0.6099 -0.0384 -0.0030 -0.1830 -0.4683 0.0899 0.0087 -0.0050 0.0770 -0.1187 0.0055 -0.2667 -0.1532 -0.0634 -0.0599 -0.1250 -0.1483 -0.1505 0.2287 -0.0311 -0.0948 0.1005 -0.3272 -0.0062 34. (0.00017) RY ( 8) C 1 s( 18.34%)p 1.71( 31.31%)d 2.74( 50.35%) 0.0000 -0.0010 0.4056 -0.1359 -0.0209 0.0022 0.0488 0.2148 0.1612 -0.0039 -0.2126 0.2607 -0.2595 0.0039 -0.1297 0.1707 -0.1101 -0.3710 -0.0379 0.2868 -0.0183 -0.0455 -0.1104 0.1244 -0.2451 -0.4319 -0.0736 35. (0.00003) RY ( 9) C 1 s( 1.63%)p19.93( 32.58%)d40.25( 65.79%) 36. (0.00000) RY (10) C 1 s( 11.94%)p 3.73( 44.55%)d 3.64( 43.51%) 37. (0.00000) RY (11) C 1 s( 23.53%)p 2.35( 55.26%)d 0.90( 21.21%) 38. (0.00000) RY (12) C 1 s( 20.13%)p 3.36( 67.63%)d 0.61( 12.24%) 39. (0.00000) RY (13) C 1 s( 19.05%)p 2.25( 42.85%)d 2.00( 38.10%) 40. (0.00000) RY (14) C 1 s( 22.65%)p 2.04( 46.30%)d 1.37( 31.05%) 41. (0.00000) RY (15) C 1 s( 0.69%)p20.26( 14.03%)d99.99( 85.27%) 42. (0.00000) RY (16) C 1 s( 10.14%)p 2.30( 23.29%)d 6.56( 66.57%) 43. (0.00000) RY (17) C 1 s( 4.48%)p10.19( 45.67%)d11.13( 49.85%) 44. (0.00000) RY (18) C 1 s( 0.01%)p 1.00( 3.80%)d25.30( 96.19%) 45. (0.00000) RY (19) C 1 s( 31.08%)p 0.92( 28.53%)d 1.30( 40.39%) 46. (0.00000) RY (20) C 1 s( 8.66%)p 5.94( 51.49%)d 4.60( 39.84%) 47. (0.00000) RY (21) C 1 s( 4.09%)p16.00( 65.38%)d 7.47( 30.53%) 48. (0.00000) RY (22) C 1 s( 6.53%)p 4.14( 27.06%)d10.17( 66.41%) 49. (0.00358) RY ( 1) C 2 s( 33.78%)p 1.67( 56.29%)d 0.29( 9.93%) 0.0000 0.0194 0.5697 -0.1132 0.0089 -0.0153 0.0010 -0.0512 0.0049 -0.0547 0.6993 -0.0628 0.0438 0.0332 -0.2430 -0.0165 -0.0410 -0.2270 0.1242 -0.0042 0.0445 -0.0024 0.0208 -0.1234 0.0167 0.1154 -0.0324 50. (0.00139) RY ( 2) C 2 s( 6.19%)p 3.58( 22.17%)d11.58( 71.64%) 0.0000 -0.0016 0.2286 0.0945 0.0263 0.0257 -0.3011 -0.0534 -0.1597 -0.0058 -0.2568 -0.1332 0.0201 -0.0088 -0.0066 -0.1208 0.0563 0.0062 -0.1455 0.2376 -0.0475 0.1370 0.0003 -0.7509 0.0540 -0.2155 -0.0674 51. (0.00119) RY ( 3) C 2 s( 2.05%)p39.80( 81.49%)d 8.04( 16.47%) 0.0000 0.0048 -0.0649 0.1272 -0.0082 -0.0128 0.4992 0.0033 0.0953 -0.0245 -0.1664 -0.1287 0.1217 -0.0165 -0.6876 -0.0330 0.1501 -0.1314 -0.0443 0.1662 -0.1271 0.1449 0.0663 0.0524 -0.0174 -0.2261 -0.1486 52. (0.00103) RY ( 4) C 2 s( 9.32%)p 2.75( 25.58%)d 6.99( 65.10%) 0.0000 0.0065 0.2612 0.1507 -0.0466 0.0170 0.0548 -0.1078 -0.0702 -0.0029 -0.3360 -0.1941 -0.0657 0.0088 -0.1985 0.1977 -0.0507 -0.0623 -0.0462 -0.5213 0.0928 -0.5602 0.0824 -0.0991 0.0378 0.1310 0.1250 53. (0.00069) RY ( 5) C 2 s( 9.01%)p 4.03( 36.28%)d 6.07( 54.71%) 0.0000 -0.0042 0.2719 0.1228 0.0325 -0.0062 0.3379 0.1051 0.1211 -0.0331 -0.2927 0.0893 0.1076 0.0258 0.3287 -0.0488 -0.0733 -0.5077 -0.1391 0.1919 0.0485 0.1387 -0.1645 -0.0076 -0.0737 0.4203 0.0488 54. (0.00032) RY ( 6) C 2 s( 30.81%)p 1.50( 46.10%)d 0.75( 23.09%) 0.0000 -0.0006 -0.0385 0.5528 0.0325 -0.0041 -0.2252 -0.6019 0.0612 0.0036 0.0047 0.0967 0.1086 0.0059 -0.1358 -0.0577 -0.0348 0.1182 0.1772 0.0417 -0.0626 0.1215 -0.2056 0.0997 0.0370 0.3137 -0.1144 55. (0.00022) RY ( 7) C 2 s( 5.27%)p 9.49( 50.03%)d 8.48( 44.70%) 0.0000 0.0085 -0.1320 0.1769 0.0629 0.0057 0.3754 -0.3000 0.0941 -0.0035 0.1841 0.0435 -0.0195 -0.0096 0.3432 -0.3051 0.1159 -0.1953 0.1325 -0.3546 0.0726 0.0132 -0.0386 -0.1990 0.1089 -0.4402 0.1158 56. (0.00013) RY ( 8) C 2 s( 2.84%)p19.33( 54.88%)d14.90( 42.28%) 0.0000 -0.0066 -0.0447 -0.0887 0.1359 0.0054 -0.4551 0.1175 0.0666 -0.0079 -0.1126 0.4166 0.0638 -0.0100 -0.2711 -0.2119 0.1205 -0.4327 -0.1222 -0.3724 0.0651 0.1307 -0.0961 0.0996 -0.1620 -0.1162 -0.0425 57. (0.00001) RY ( 9) C 2 s( 22.40%)p 1.35( 30.27%)d 2.11( 47.34%) 58. (0.00000) RY (10) C 2 s( 14.51%)p 1.26( 18.29%)d 4.63( 67.20%) 59. (0.00000) RY (11) C 2 s( 41.84%)p 0.61( 25.64%)d 0.78( 32.52%) 60. (0.00000) RY (12) C 2 s( 2.93%)p28.28( 82.94%)d 4.82( 14.12%) 61. (0.00000) RY (13) C 2 s( 22.64%)p 2.38( 53.96%)d 1.03( 23.41%) 62. (0.00000) RY (14) C 2 s( 0.26%)p99.99( 69.26%)d99.99( 30.48%) 63. (0.00000) RY (15) C 2 s( 5.82%)p 4.27( 24.85%)d11.92( 69.33%) 64. (0.00000) RY (16) C 2 s( 0.36%)p28.29( 10.05%)d99.99( 89.59%) 65. (0.00000) RY (17) C 2 s( 3.88%)p 3.69( 14.33%)d21.07( 81.79%) 66. (0.00000) RY (18) C 2 s( 0.16%)p36.01( 5.84%)d99.99( 93.99%) 67. (0.00000) RY (19) C 2 s( 19.74%)p 2.59( 51.21%)d 1.47( 29.06%) 68. (0.00000) RY (20) C 2 s( 0.15%)p99.99( 27.95%)d99.99( 71.90%) 69. (0.00000) RY (21) C 2 s( 2.97%)p28.31( 83.98%)d 4.40( 13.05%) 70. (0.00000) RY (22) C 2 s( 62.73%)p 0.47( 29.43%)d 0.12( 7.84%) 71. (0.00265) RY ( 1) O 3 s( 14.79%)p 5.28( 78.02%)d 0.49( 7.20%) 0.0000 -0.0012 0.3823 0.0414 0.0013 0.0014 0.8015 -0.0455 0.0217 0.0167 -0.3438 -0.0871 -0.0246 0.0036 0.0776 0.0455 0.0206 -0.2296 -0.0220 -0.0185 0.0036 -0.0021 -0.0254 -0.1058 -0.0562 0.0579 0.0080 72. (0.00165) RY ( 2) O 3 s( 2.12%)p44.26( 93.74%)d 1.96( 4.14%) 0.0000 -0.0038 0.1373 0.0481 -0.0009 0.0141 -0.0065 -0.0897 0.0006 -0.0010 0.3827 0.0709 0.0183 -0.0050 0.8752 0.1022 0.0300 -0.0248 -0.0201 -0.0477 -0.0558 -0.0870 -0.0633 0.0336 0.0322 0.1381 0.0466 73. (0.00032) RY ( 3) O 3 s( 11.78%)p 6.71( 79.05%)d 0.78( 9.18%) 0.0000 -0.0064 0.2907 -0.1814 -0.0170 -0.0176 -0.2472 0.3393 0.0100 -0.0101 -0.5656 0.4092 0.0081 -0.0095 0.2669 -0.2337 -0.0204 0.1495 -0.0018 -0.0422 -0.0029 -0.0294 -0.0094 0.1329 -0.0265 -0.2190 0.0194 74. (0.00017) RY ( 4) O 3 s( 52.63%)p 0.51( 26.68%)d 0.39( 20.69%) 0.0000 0.0125 0.5422 -0.4817 0.0089 0.0151 -0.2178 -0.0333 0.0293 0.0225 0.1565 -0.1187 0.0044 -0.0092 -0.1784 0.3808 0.0342 -0.2632 0.0629 0.0767 -0.0291 0.1436 -0.0244 0.3214 0.0323 0.0364 -0.0079 75. (0.00012) RY ( 5) O 3 s( 5.05%)p 8.46( 42.74%)d10.33( 52.20%) 0.0000 0.0055 0.2063 -0.0892 -0.0005 -0.0251 -0.1897 -0.4548 -0.0531 -0.0109 -0.1451 0.3596 0.0127 0.0106 -0.0965 0.1444 0.0145 0.1616 -0.0035 0.0861 -0.0515 -0.0864 0.0155 -0.5756 0.0591 0.3753 -0.0499 76. (0.00010) RY ( 6) O 3 s( 20.21%)p 1.66( 33.57%)d 2.29( 46.22%) 77. (0.00005) RY ( 7) O 3 s( 3.31%)p 8.33( 27.54%)d20.91( 69.15%) 78. (0.00002) RY ( 8) O 3 s( 29.21%)p 1.21( 35.24%)d 1.22( 35.56%) 79. (0.00000) RY ( 9) O 3 s( 12.53%)p 3.99( 49.93%)d 3.00( 37.54%) 80. (0.00000) RY (10) O 3 s( 4.59%)p10.29( 47.19%)d10.51( 48.22%) 81. (0.00000) RY (11) O 3 s( 12.42%)p 5.27( 65.41%)d 1.79( 22.18%) 82. (0.00000) RY (12) O 3 s( 3.78%)p 8.49( 32.09%)d16.97( 64.13%) 83. (0.00000) RY (13) O 3 s( 0.16%)p99.99( 97.27%)d15.65( 2.56%) 84. (0.00000) RY (14) O 3 s( 99.67%)p 0.00( 0.07%)d 0.00( 0.26%) 85. (0.00000) RY (15) O 3 s( 0.31%)p99.99( 58.22%)d99.99( 41.46%) 86. (0.00000) RY (16) O 3 s( 8.08%)p 3.38( 27.33%)d 7.99( 64.59%) 87. (0.00000) RY (17) O 3 s( 0.87%)p 7.21( 6.29%)d99.99( 92.83%) 88. (0.00000) RY (18) O 3 s( 2.05%)p 4.52( 9.24%)d43.37( 88.71%) 89. (0.00000) RY (19) O 3 s( 0.44%)p 7.93( 3.52%)d99.99( 96.03%) 90. (0.00000) RY (20) O 3 s( 3.51%)p11.89( 41.67%)d15.64( 54.82%) 91. (0.00000) RY (21) O 3 s( 12.22%)p 2.60( 31.83%)d 4.58( 55.95%) 92. (0.00000) RY (22) O 3 s( 0.35%)p39.79( 13.99%)d99.99( 85.66%) 93. (0.00108) RY ( 1) H 4 s( 0.10%)p99.99( 99.90%) 0.0001 0.0246 -0.0198 0.4916 -0.5690 -0.6584 94. (0.00072) RY ( 2) H 4 s( 90.57%)p 0.10( 9.43%) 0.0063 0.9440 -0.1202 -0.1558 0.1569 -0.2130 95. (0.00065) RY ( 3) H 4 s( 34.46%)p 1.90( 65.54%) 0.0040 0.2453 0.5333 -0.1799 -0.6616 0.4306 96. (0.00012) RY ( 4) H 4 s( 70.12%)p 0.43( 29.88%) 0.0003 -0.0197 0.8371 0.1054 0.4308 -0.3196 97. (0.00000) RY ( 5) H 4 s( 4.83%)p19.69( 95.17%) 98. (0.00201) RY ( 1) H 5 s( 98.87%)p 0.01( 1.13%) 0.0050 0.9943 0.0007 0.0318 0.0615 -0.0810 99. (0.00012) RY ( 2) H 5 s( 2.72%)p35.70( 97.28%) -0.0173 -0.0400 0.1592 0.9541 -0.1282 -0.2143 100. (0.00009) RY ( 3) H 5 s( 21.86%)p 3.57( 78.14%) 101. (0.00003) RY ( 4) H 5 s( 43.31%)p 1.31( 56.69%) 102. (0.00002) RY ( 5) H 5 s( 33.31%)p 2.00( 66.69%) 103. (0.00218) RY ( 1) H 6 s( 99.67%)p 0.00( 0.33%) 0.0053 0.9983 -0.0005 -0.0152 0.0512 -0.0218 104. (0.00012) RY ( 2) H 6 s( 1.09%)p91.11( 98.91%) 0.0089 -0.0107 0.1033 -0.8896 -0.2203 -0.3864 105. (0.00008) RY ( 3) H 6 s( 45.08%)p 1.22( 54.92%) 106. (0.00007) RY ( 4) H 6 s( 26.50%)p 2.77( 73.50%) 107. (0.00002) RY ( 5) H 6 s( 27.73%)p 2.61( 72.27%) 108. (0.00267) RY ( 1) O 7 s( 2.09%)p45.83( 95.69%)d 1.06( 2.22%) 0.0000 0.0036 0.1427 0.0224 0.0009 0.0054 -0.6409 0.0430 -0.0180 -0.0014 0.1008 0.0692 0.0022 0.0190 -0.7127 -0.1421 -0.0235 0.0464 0.0432 0.0032 -0.0226 0.0481 0.0544 -0.0102 -0.0242 0.1046 0.0278 109. (0.00086) RY ( 2) O 7 s( 4.32%)p20.33( 87.77%)d 1.83( 7.91%) 0.0000 -0.0025 0.1976 0.0640 -0.0033 -0.0009 0.7185 -0.0773 0.0337 -0.0021 0.1186 0.0131 0.0255 0.0090 -0.5811 -0.0343 -0.0233 -0.1179 -0.0618 0.0282 -0.0684 0.0615 0.0518 0.1690 0.1165 0.0529 0.0675 110. (0.00027) RY ( 3) O 7 s( 12.32%)p 6.48( 79.86%)d 0.64( 7.83%) 0.0000 -0.0033 0.3384 -0.0910 -0.0201 -0.0067 0.0224 -0.2291 -0.0273 -0.0234 -0.5546 0.6337 -0.0273 0.0031 -0.0298 0.1822 0.0169 -0.0013 0.0386 0.0350 0.0180 0.1118 -0.0191 -0.1941 -0.0746 -0.1371 -0.0179 111. (0.00019) RY ( 4) O 7 s( 13.55%)p 5.45( 73.81%)d 0.93( 12.65%) 0.0000 0.0107 0.3071 0.2023 0.0112 -0.0019 -0.0158 0.4542 0.0200 0.0125 0.3449 0.5237 0.0190 0.0009 0.2702 -0.2537 -0.0021 -0.0473 -0.0259 0.0665 -0.0166 0.0920 -0.0826 0.2702 0.0770 0.1539 -0.0311 112. (0.00009) RY ( 5) O 7 s( 6.12%)p 5.05( 30.90%)d10.29( 62.98%) 113. (0.00005) RY ( 6) O 7 s( 21.24%)p 1.66( 35.34%)d 2.04( 43.42%) 114. (0.00003) RY ( 7) O 7 s( 15.35%)p 3.13( 48.11%)d 2.38( 36.54%) 115. (0.00001) RY ( 8) O 7 s( 12.42%)p 2.47( 30.63%)d 4.58( 56.95%) 116. (0.00000) RY ( 9) O 7 s( 54.29%)p 0.30( 16.14%)d 0.54( 29.58%) 117. (0.00000) RY (10) O 7 s( 9.43%)p 4.46( 42.04%)d 5.15( 48.53%) 118. (0.00000) RY (11) O 7 s( 5.61%)p10.86( 60.89%)d 5.97( 33.50%) 119. (0.00000) RY (12) O 7 s( 1.44%)p30.19( 43.55%)d38.14( 55.01%) 120. (0.00000) RY (13) O 7 s( 0.29%)p99.99( 88.95%)d36.52( 10.76%) 121. (0.00000) RY (14) O 7 s( 0.60%)p56.15( 33.44%)d99.99( 65.96%) 122. (0.00000) RY (15) O 7 s( 97.85%)p 0.01( 0.53%)d 0.02( 1.62%) 123. (0.00000) RY (16) O 7 s( 0.79%)p19.19( 15.11%)d99.99( 84.10%) 124. (0.00000) RY (17) O 7 s( 13.96%)p 3.74( 52.26%)d 2.42( 33.78%) 125. (0.00000) RY (18) O 7 s( 0.66%)p 7.59( 5.04%)d99.99( 94.30%) 126. (0.00000) RY (19) O 7 s( 2.18%)p 9.14( 19.96%)d35.65( 77.85%) 127. (0.00000) RY (20) O 7 s( 1.22%)p 7.31( 8.92%)d73.64( 89.86%) 128. (0.00000) RY (21) O 7 s( 24.31%)p 1.13( 27.42%)d 1.99( 48.27%) 129. (0.00000) RY (22) O 7 s( 0.02%)p99.99( 4.41%)d99.99( 95.56%) 130. (0.00107) RY ( 1) H 8 s( 24.20%)p 3.13( 75.80%) 0.0046 0.4796 0.1091 -0.3125 -0.0467 -0.8113 131. (0.00096) RY ( 2) H 8 s( 61.16%)p 0.63( 38.84%) 0.0058 0.7795 -0.0625 0.4225 -0.3380 0.3092 132. (0.00041) RY ( 3) H 8 s( 21.04%)p 3.75( 78.96%) 0.0072 0.3380 -0.3099 -0.7165 0.3216 0.4157 133. (0.00026) RY ( 4) H 8 s( 86.36%)p 0.16( 13.64%) -0.0036 0.1482 0.9174 -0.0695 0.2875 0.2212 134. (0.00001) RY ( 5) H 8 s( 7.33%)p12.64( 92.67%) 135. (0.00115) RY ( 1) H 9 s( 99.14%)p 0.01( 0.86%) 0.0040 0.9957 -0.0013 0.0115 0.0919 -0.0048 136. (0.00010) RY ( 2) H 9 s( 5.92%)p15.90( 94.08%) 0.0046 0.0063 0.2431 0.7546 -0.1281 0.5958 137. (0.00008) RY ( 3) H 9 s( 24.85%)p 3.02( 75.15%) 138. (0.00004) RY ( 4) H 9 s( 55.85%)p 0.79( 44.15%) 139. (0.00002) RY ( 5) H 9 s( 14.32%)p 5.98( 85.68%) 140. (0.00227) RY ( 1) H 10 s( 99.35%)p 0.01( 0.65%) 0.0056 0.9967 -0.0004 -0.0453 0.0666 -0.0035 141. (0.00014) RY ( 2) H 10 s( 4.09%)p23.45( 95.91%) 0.0095 0.0542 0.1946 0.9167 -0.1705 0.2994 142. (0.00011) RY ( 3) H 10 s( 64.85%)p 0.54( 35.15%) -0.0155 -0.0031 0.8052 0.0301 0.0422 -0.5906 143. (0.00007) RY ( 4) H 10 s( 15.20%)p 5.58( 84.80%) 144. (0.00002) RY ( 5) H 10 s( 16.58%)p 5.03( 83.42%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) O 3 -- -- 35.4 296.7 -- -- -- -- 6. LP ( 2) O 3 -- -- 129.6 311.6 -- -- -- -- 7. LP ( 1) O 7 -- -- 120.0 358.8 -- -- -- -- 8. LP ( 2) O 7 -- -- 28.4 348.6 -- -- -- -- 10. BD ( 1) C 1- O 7 109.0 302.4 -- -- -- 69.8 123.0 1.4 11. BD ( 1) C 1- H 9 108.3 58.2 108.6 56.8 1.3 -- -- -- 12. BD ( 1) C 1- H 10 1.9 146.5 0.8 204.8 1.7 -- -- -- 13. BD ( 1) C 2- O 3 70.0 240.7 70.9 238.7 2.0 111.9 63.5 3.3 14. BD ( 1) C 2- H 5 71.6 119.4 71.0 121.2 1.8 -- -- -- 15. BD ( 1) C 2- H 6 178.7 358.3 178.7 288.1 1.4 -- -- -- 16. BD ( 1) O 3- H 4 121.0 189.9 120.0 190.8 1.3 -- -- -- 17. BD ( 1) O 7- H 8 78.4 235.0 79.0 236.4 1.5 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 3 18. BD*( 1) C 1- C 2 1.21 0.92 0.030 5. LP ( 1) O 3 24. BD*( 1) C 2- H 6 1.45 0.91 0.032 5. LP ( 1) O 3 49. RY ( 1) C 2 1.53 1.80 0.047 5. LP ( 1) O 3 52. RY ( 4) C 2 0.51 1.95 0.028 5. LP ( 1) O 3 94. RY ( 2) H 4 0.65 1.47 0.028 6. LP ( 2) O 3 18. BD*( 1) C 1- C 2 0.51 0.70 0.017 6. LP ( 2) O 3 23. BD*( 1) C 2- H 5 7.77 0.69 0.065 6. LP ( 2) O 3 24. BD*( 1) C 2- H 6 3.76 0.69 0.045 6. LP ( 2) O 3 50. RY ( 2) C 2 0.87 1.72 0.034 6. LP ( 2) O 3 93. RY ( 1) H 4 1.51 2.11 0.050 7. LP ( 1) O 7 18. BD*( 1) C 1- C 2 1.11 0.90 0.028 7. LP ( 1) O 7 20. BD*( 1) C 1- H 9 2.57 0.90 0.043 7. LP ( 1) O 7 21. BD*( 1) C 1- H 10 0.55 0.90 0.020 7. LP ( 1) O 7 27. RY ( 1) C 1 1.73 1.33 0.043 8. LP ( 2) O 7 18. BD*( 1) C 1- C 2 4.89 0.68 0.051 8. LP ( 2) O 7 21. BD*( 1) C 1- H 10 7.38 0.67 0.063 8. LP ( 2) O 7 23. BD*( 1) C 2- H 5 0.74 0.67 0.020 8. LP ( 2) O 7 29. RY ( 3) C 1 0.94 1.93 0.038 8. LP ( 2) O 7 130. RY ( 1) H 8 1.03 2.05 0.041 9. BD ( 1) C 1- C 2 25. BD*( 1) O 3- H 4 1.56 0.98 0.035 9. BD ( 1) C 1- C 2 71. RY ( 1) O 3 0.78 1.36 0.029 9. BD ( 1) C 1- C 2 108. RY ( 1) O 7 0.77 1.23 0.027 10. BD ( 1) C 1- O 7 23. BD*( 1) C 2- H 5 0.96 1.09 0.029 11. BD ( 1) C 1- H 9 22. BD*( 1) C 2- O 3 3.97 0.75 0.049 11. BD ( 1) C 1- H 9 26. BD*( 1) O 7- H 8 2.16 0.92 0.040 12. BD ( 1) C 1- H 10 22. BD*( 1) C 2- O 3 0.82 0.75 0.022 12. BD ( 1) C 1- H 10 24. BD*( 1) C 2- H 6 2.40 0.85 0.040 12. BD ( 1) C 1- H 10 51. RY ( 3) C 2 0.50 1.72 0.026 12. BD ( 1) C 1- H 10 108. RY ( 1) O 7 0.54 1.15 0.022 13. BD ( 1) C 2- O 3 20. BD*( 1) C 1- H 9 1.07 1.11 0.031 13. BD ( 1) C 2- O 3 28. RY ( 2) C 1 0.68 1.63 0.030 14. BD ( 1) C 2- H 5 19. BD*( 1) C 1- O 7 4.14 0.79 0.051 15. BD ( 1) C 2- H 6 19. BD*( 1) C 1- O 7 0.71 0.79 0.021 15. BD ( 1) C 2- H 6 21. BD*( 1) C 1- H 10 2.30 0.87 0.040 16. BD ( 1) O 3- H 4 18. BD*( 1) C 1- C 2 1.69 1.07 0.038 16. BD ( 1) O 3- H 4 24. BD*( 1) C 2- H 6 0.63 1.06 0.023 16. BD ( 1) O 3- H 4 28. RY ( 2) C 1 0.76 1.58 0.031 16. BD ( 1) O 3- H 4 49. RY ( 1) C 2 0.56 1.94 0.029 17. BD ( 1) O 7- H 8 20. BD*( 1) C 1- H 9 2.16 1.04 0.042 17. BD ( 1) O 7- H 8 27. RY ( 1) C 1 2.37 1.47 0.053 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H6O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.21858 2. CR ( 1) C 2 1.99999 -10.22614 3. CR ( 1) O 3 2.00000 -19.13989 4. CR ( 1) O 7 2.00000 -19.12085 5. LP ( 1) O 3 1.98483 -0.54417 49(v),24(v),18(v),94(v) 52(v) 6. LP ( 2) O 3 1.96233 -0.32059 23(v),24(v),93(v),50(v) 18(v) 7. LP ( 1) O 7 1.98181 -0.52371 20(v),27(v),18(v),21(v) 8. LP ( 2) O 7 1.95778 -0.29819 21(v),18(v),130(v),29(v) 23(r) 9. BD ( 1) C 1- C 2 1.98989 -0.56054 25(v),71(v),108(v) 10. BD ( 1) C 1- O 7 1.99537 -0.72568 23(v) 11. BD ( 1) C 1- H 9 1.97875 -0.48409 22(v),26(v) 12. BD ( 1) C 1- H 10 1.98618 -0.48125 24(v),22(v),108(v),51(v) 13. BD ( 1) C 2- O 3 1.99497 -0.73272 20(v),28(v) 14. BD ( 1) C 2- H 5 1.98497 -0.49290 19(v) 15. BD ( 1) C 2- H 6 1.98763 -0.49351 21(v),19(v) 16. BD ( 1) O 3- H 4 1.99044 -0.68638 18(v),28(r),24(v),49(v) 17. BD ( 1) O 7- H 8 1.98899 -0.66168 27(v),20(v) ------ non-Lewis ---------------------------------- 18. BD*( 1) C 1- C 2 0.02707 0.37912 19. BD*( 1) C 1- O 7 0.01435 0.29383 20. BD*( 1) C 1- H 9 0.01713 0.38017 21. BD*( 1) C 1- H 10 0.03051 0.37319 22. BD*( 1) C 2- O 3 0.01721 0.26403 23. BD*( 1) C 2- H 5 0.02754 0.36734 24. BD*( 1) C 2- H 6 0.02514 0.36988 25. BD*( 1) O 3- H 4 0.00496 0.42229 26. BD*( 1) O 7- H 8 0.00886 0.43640 27. RY ( 1) C 1 0.00459 0.80855 28. RY ( 2) C 1 0.00284 0.89300 29. RY ( 3) C 1 0.00176 1.63550 30. RY ( 4) C 1 0.00092 1.70056 31. RY ( 5) C 1 0.00062 1.56922 32. RY ( 6) C 1 0.00031 1.74464 33. RY ( 7) C 1 0.00024 2.68101 34. RY ( 8) C 1 0.00017 2.42768 35. RY ( 9) C 1 0.00003 2.69667 36. RY (10) C 1 0.00000 3.57667 37. RY (11) C 1 0.00000 5.98875 38. RY (12) C 1 0.00000 3.97830 39. RY (13) C 1 0.00000 6.22493 40. RY (14) C 1 0.00000 6.96649 41. RY (15) C 1 0.00000 2.56508 42. RY (16) C 1 0.00000 2.79661 43. RY (17) C 1 0.00000 2.55660 44. RY (18) C 1 0.00000 3.15801 45. RY (19) C 1 0.00000 4.97422 46. RY (20) C 1 0.00000 3.08338 47. RY (21) C 1 0.00000 1.45486 48. RY (22) C 1 0.00000 2.34272 49. RY ( 1) C 2 0.00358 1.25232 50. RY ( 2) C 2 0.00139 1.39932 51. RY ( 3) C 2 0.00119 1.24056 52. RY ( 4) C 2 0.00103 1.40464 53. RY ( 5) C 2 0.00069 1.80052 54. RY ( 6) C 2 0.00032 2.09622 55. RY ( 7) C 2 0.00022 2.38777 56. RY ( 8) C 2 0.00013 1.71897 57. RY ( 9) C 2 0.00001 3.30477 58. RY (10) C 2 0.00000 2.16833 59. RY (11) C 2 0.00000 5.84720 60. RY (12) C 2 0.00000 1.14692 61. RY (13) C 2 0.00000 4.59079 62. RY (14) C 2 0.00000 3.14028 63. RY (15) C 2 0.00000 1.69243 64. RY (16) C 2 0.00000 3.12017 65. RY (17) C 2 0.00000 3.16773 66. RY (18) C 2 0.00000 3.06401 67. RY (19) C 2 0.00000 2.25348 68. RY (20) C 2 0.00000 2.52104 69. RY (21) C 2 0.00000 1.45316 70. RY (22) C 2 0.00000 7.05349 71. RY ( 1) O 3 0.00265 0.79623 72. RY ( 2) O 3 0.00165 0.71820 73. RY ( 3) O 3 0.00032 0.49273 74. RY ( 4) O 3 0.00017 0.88321 75. RY ( 5) O 3 0.00012 1.40012 76. RY ( 6) O 3 0.00010 1.87471 77. RY ( 7) O 3 0.00005 1.68784 78. RY ( 8) O 3 0.00002 1.43088 79. RY ( 9) O 3 0.00000 2.07823 80. RY (10) O 3 0.00000 4.21256 81. RY (11) O 3 0.00000 3.80111 82. RY (12) O 3 0.00000 5.40582 83. RY (13) O 3 0.00000 5.01761 84. RY (14) O 3 0.00000 49.32768 85. RY (15) O 3 0.00000 5.49061 86. RY (16) O 3 0.00000 2.39423 87. RY (17) O 3 0.00000 4.63519 88. RY (18) O 3 0.00000 4.20938 89. RY (19) O 3 0.00000 6.67847 90. RY (20) O 3 0.00000 3.04763 91. RY (21) O 3 0.00000 4.29497 92. RY (22) O 3 0.00000 6.43405 93. RY ( 1) H 4 0.00108 1.79277 94. RY ( 2) H 4 0.00072 0.92212 95. RY ( 3) H 4 0.00065 1.70016 96. RY ( 4) H 4 0.00012 2.05967 97. RY ( 5) H 4 0.00000 2.65580 98. RY ( 1) H 5 0.00201 0.42134 99. RY ( 2) H 5 0.00012 2.21207 100. RY ( 3) H 5 0.00009 2.11553 101. RY ( 4) H 5 0.00003 2.23823 102. RY ( 5) H 5 0.00002 2.12326 103. RY ( 1) H 6 0.00218 0.45117 104. RY ( 2) H 6 0.00012 2.00266 105. RY ( 3) H 6 0.00008 2.55652 106. RY ( 4) H 6 0.00007 2.04457 107. RY ( 5) H 6 0.00002 2.07740 108. RY ( 1) O 7 0.00267 0.66608 109. RY ( 2) O 7 0.00086 0.77525 110. RY ( 3) O 7 0.00027 0.63730 111. RY ( 4) O 7 0.00019 1.34699 112. RY ( 5) O 7 0.00009 1.79337 113. RY ( 6) O 7 0.00005 1.37878 114. RY ( 7) O 7 0.00003 1.36963 115. RY ( 8) O 7 0.00001 1.65972 116. RY ( 9) O 7 0.00000 1.44898 117. RY (10) O 7 0.00000 3.19328 118. RY (11) O 7 0.00000 3.03604 119. RY (12) O 7 0.00000 5.08908 120. RY (13) O 7 0.00000 5.08979 121. RY (14) O 7 0.00000 4.90958 122. RY (15) O 7 0.00000 48.60384 123. RY (16) O 7 0.00000 6.45882 124. RY (17) O 7 0.00000 3.37583 125. RY (18) O 7 0.00000 6.56482 126. RY (19) O 7 0.00000 4.05712 127. RY (20) O 7 0.00000 6.27630 128. RY (21) O 7 0.00000 2.85872 129. RY (22) O 7 0.00000 5.95292 130. RY ( 1) H 8 0.00107 1.75432 131. RY ( 2) H 8 0.00096 1.29805 132. RY ( 3) H 8 0.00041 1.71473 133. RY ( 4) H 8 0.00026 1.96286 134. RY ( 5) H 8 0.00001 2.61589 135. RY ( 1) H 9 0.00115 0.40612 136. RY ( 2) H 9 0.00010 1.94968 137. RY ( 3) H 9 0.00008 2.55261 138. RY ( 4) H 9 0.00004 2.16200 139. RY ( 5) H 9 0.00002 2.13728 140. RY ( 1) H 10 0.00227 0.44242 141. RY ( 2) H 10 0.00014 1.98852 142. RY ( 3) H 10 0.00011 2.63435 143. RY ( 4) H 10 0.00007 2.04758 144. RY ( 5) H 10 0.00002 2.09605 ------------------------------- Total Lewis 33.78391 ( 99.3644%) Valence non-Lewis 0.17278 ( 0.5082%) Rydberg non-Lewis 0.04331 ( 0.1274%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 7 2 END BOND S 1 2 S 1 7 S 1 9 S 1 10 S 2 3 S 2 5 S 2 6 S 3 4 S 7 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 0.99999999999999 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.03882749 1 1 0 15 0 1.000 1.000 2 11/12 0.03808976 11 30 0 0 0 0.075 0.042 QPNRT(11/12): D(0)=0.03882749; D(w)=0.03808976; dbmax=0.075; dbrms=0.042 Timing(sec): search=0.32; Gram matrix=0.01; minimize=0.00; other=0.11 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 0 1 1 2. C 1 0 1 0 1 1 0 0 0 0 3. O 0 1 2 1 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 6. H 0 1 0 0 0 0 0 0 0 0 7. O 1 0 0 0 0 0 2 1 0 0 8. H 0 0 0 0 0 0 1 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 84.33 2 2.67 C 1- C 2, ( C 1- H 10), ( C 2- H 6), H 10 3 2.53 C 1- C 2, ( C 1- H 10), ( C 2- H 6), H 6 4 2.49 C 1- C 2, ( C 1- O 7), ( C 2- H 5), O 7 5 1.93 C 1- O 7, ( C 1- H 9), ( O 7- H 8), H 9 6 1.85 C 1- C 2, ( C 1- H 9), ( C 2- O 3), O 3 7 1.14 C 1- O 7, ( C 1- H 9), ( O 7- H 8), H 8 8 1.02 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 9 0.87 ( C 1- C 2), C 2- O 3, ( O 3- H 4), C 1 10 0.66 ( C 1- C 2), C 2- O 3, ( O 3- H 4), H 4 11 0.51 C 1- C 2, ( C 1- H 9), ( C 2- O 3), H 9 12 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0189 1.0750 0.0000 0.0000 0.0000 0.0000 1.0058 0.0000 0.9458 c --- 1.0169 0.0000 0.0000 0.0000 0.0000 0.6591 0.0000 0.7730 i --- 0.0580 0.0000 0.0000 0.0000 0.0000 0.3466 0.0000 0.1727 2. C t 1.0750 0.0000 1.0020 0.0000 0.9751 0.9480 0.0000 0.0000 0.0000 c 1.0169 --- 0.6414 0.0000 0.8056 0.7806 0.0000 0.0000 0.0000 i 0.0580 --- 0.3606 0.0000 0.1695 0.1674 0.0000 0.0000 0.0000 3. O t 0.0000 1.0020 2.0083 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6414 --- 0.5171 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3606 --- 0.4675 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9846 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5171 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4675 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8056 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1695 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.9480 0.0000 0.0000 0.0000 0.0253 0.0000 0.0000 0.0000 c 0.0000 0.7806 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.1674 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. O t 1.0058 0.0000 0.0000 0.0000 0.0000 0.0000 2.0249 0.9693 0.0000 c 0.6591 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.5044 0.0000 i 0.3466 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.4649 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9693 0.0114 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5044 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4649 --- 0.0000 9. H t 0.9458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0244 c 0.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 ---- ------ 1. C t 0.9480 c 0.7807 i 0.1673 2. C t 0.0000 c 0.0000 i 0.0000 3. O t 0.0000 c 0.0000 i 0.0000 4. H t 0.0000 c 0.0000 i 0.0000 5. H t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. O t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0267 c --- i --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9744 3.2298 0.7447 7.9867 2. C 4.0000 3.2445 0.7555 8.0000 3. O 1.9866 1.1585 0.8281 7.9898 4. H 0.9846 0.5171 0.4675 1.9825 5. H 0.9751 0.8056 0.1695 1.9502 6. H 0.9480 0.7806 0.1674 1.9466 7. O 1.9751 1.1636 0.8115 8.0000 8. H 0.9693 0.5044 0.4649 1.9614 9. H 0.9458 0.7730 0.1727 1.9403 10. H 0.9480 0.7807 0.1673 1.9494 $NRTSTR STR ! Wgt=84.33%; rhoNL=0.21609; D(0)=0.03883 LONE 3 2 7 2 END BOND S 1 2 S 1 7 S 1 9 S 1 10 S 2 3 S 2 5 S 2 6 S 3 4 S 7 8 END END STR ! Wgt=2.67%; rhoNL=2.06134; D(0)=0.11967 LONE 3 2 7 2 10 1 END BOND D 1 2 S 1 7 S 1 9 S 2 3 S 2 5 S 3 4 S 7 8 END END STR ! Wgt=2.53%; rhoNL=2.06425; D(0)=0.11976 LONE 3 2 6 1 7 2 END BOND D 1 2 S 1 7 S 1 9 S 2 3 S 2 5 S 3 4 S 7 8 END END STR ! Wgt=2.49%; rhoNL=1.66327; D(0)=0.10751 LONE 3 2 7 3 END BOND D 1 2 S 1 9 S 1 10 S 2 3 S 2 6 S 3 4 S 7 8 END END STR ! Wgt=1.93%; rhoNL=1.86861; D(0)=0.11394 LONE 3 2 7 2 9 1 END BOND S 1 2 D 1 7 S 1 10 S 2 3 S 2 5 S 2 6 S 3 4 END END STR ! Wgt=1.85%; rhoNL=1.63943; D(0)=0.10673 LONE 3 3 7 2 END BOND D 1 2 S 1 7 S 1 10 S 2 5 S 2 6 S 3 4 S 7 8 END END STR ! Wgt=1.14%; rhoNL=2.16333; D(0)=0.12260 LONE 3 2 7 2 8 1 END BOND S 1 2 D 1 7 S 1 10 S 2 3 S 2 5 S 2 6 S 3 4 END END STR ! Wgt=1.02%; rhoNL=1.35967; D(0)=0.09721 LONE 1 1 3 1 7 2 END BOND S 1 7 S 1 9 S 1 10 D 2 3 S 2 5 S 2 6 S 3 4 S 7 8 END END $END NBO analysis completed in 0.79 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51964537 words (396.46 MB) Maximum scratch memory used by G16NBO was 40326 words (0.31 MB) Opening RunExU unformatted file "/scratch/webmo-1704971/385338/Gau-537340.EUF" Read unf file /scratch/webmo-1704971/385338/Gau-537340.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C2H6O2 1,2-ethanediol aGg' NAtoms= 10 NBasis= 144 NBsUse= 144 ICharg= 0 Multip= 1 NE= 34 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 10 LenBuf= 4000 NRI=1 N= 10 Recovered energy= -230.340267903 dipole= -0.885182153476 0.381741940226 -0.215368285187 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H6O2\ESSELMAN\31-May-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read)\\C2H6O2 1, 2-ethanediol aGg'\\0,1\C\C,1,1.51415374\O,2,1.432378527,1,106.8619725\ H,3,0.961932759,2,109.4992758,1,-165.2942121,0\H,2,1.097125218,1,109.8 883634,3,120.2350713,0\H,2,1.095371944,1,109.6883696,3,-119.8713882,0\ O,1,1.420070915,2,111.9638712,3,61.87561686,0\H,7,0.965483331,1,106.90 10286,2,-52.20121121,0\H,1,1.091596171,2,109.7316879,3,-179.7224078,0\ H,1,1.097658149,2,109.2943259,3,-61.21458348,0\\Version=ES64L-G16RevC. 01\State=1-A\HF=-230.3402679\RMSD=5.116e-09\Dipole=-0.2540577,0.282443 2,0.9117776\Quadrupole=0.5891585,-1.4377334,0.8485749,-1.6523509,-0.10 8653,-2.1553934\PG=C01 [X(C2H6O2)]\\@ The archive entry for this job was punched. IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 1 minutes 24.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 07:30:25 2026.