Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199712/Gau-1707855.inp" -scrdir="/scratch/webmo-1704971/199712/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1707856. 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 25-Jan-2025 ****************************************** ---------------------------------------------------- #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; ------------ C6H6O Phenol ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 5 B7 4 A6 3 D5 0 H 8 B8 5 A7 4 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.39277 B2 1.39037 B3 1.39111 B4 1.39333 B5 1.38871 B6 1.08278 B7 1.36979 B8 0.96378 B9 1.08565 B10 1.08371 B11 1.08274 B12 1.08374 A1 119.2893 A2 120.50475 A3 119.73593 A4 120.75183 A5 121.39568 A6 122.48584 A7 109.64022 A8 120.28933 A9 120.14511 A10 120.38953 A11 119.97758 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.392771 3 6 0 1.212630 0.000000 2.072969 4 6 0 2.414855 0.000000 1.373090 5 6 0 2.403425 0.000000 -0.020192 6 6 0 1.193440 0.000000 -0.710074 7 1 0 1.205608 0.000000 -1.792782 8 8 0 3.552803 0.000000 -0.765349 9 1 0 4.318407 0.000000 -0.179917 10 1 0 3.359715 0.000000 1.907769 11 1 0 1.228816 0.000000 3.156554 12 1 0 -0.933978 0.000000 1.940503 13 1 0 -0.938761 0.000000 -0.541504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392771 0.000000 3 C 2.401598 1.390374 0.000000 4 C 2.777931 2.414936 1.391107 0.000000 5 C 2.403510 2.787995 2.408177 1.393329 0.000000 6 C 1.388706 2.417903 2.783109 2.414835 1.392839 7 H 2.160453 3.406058 3.865757 3.388956 2.139355 8 O 3.634305 4.156909 3.678649 2.422363 1.369791 9 H 4.322154 4.595866 3.836841 2.456693 1.921631 10 H 3.863582 3.398957 2.153431 1.085652 2.152097 11 H 3.387303 2.149633 1.083706 2.141830 3.386949 12 H 2.153571 1.082740 2.150691 3.396563 3.870734 13 H 1.083743 2.150045 3.385846 3.861659 3.382599 6 7 8 9 10 6 C 0.000000 7 H 1.082776 0.000000 8 O 2.360010 2.562215 0.000000 9 H 3.169619 3.505831 0.963784 0.000000 10 H 3.397918 4.281851 2.680082 2.297286 0.000000 11 H 3.866790 4.949390 4.558754 4.547265 2.469858 12 H 3.398745 4.302934 5.239545 5.664250 4.293818 13 H 2.138854 2.482743 4.497138 5.269588 4.947305 11 12 13 11 H 0.000000 12 H 2.481221 0.000000 13 H 4.286493 2.482012 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216620 -1.136803 0.000000 2 6 0 0.021425 -1.851869 0.000000 3 6 0 -1.184861 -1.160483 0.000000 4 6 0 -1.201502 0.230524 -0.000000 5 6 0 -0.000000 0.936044 -0.000000 6 6 0 1.213238 0.251899 -0.000000 7 1 0 2.136108 0.818215 -0.000000 8 8 0 0.049345 2.304946 -0.000000 9 1 0 -0.846109 2.661375 -0.000000 10 1 0 -2.145435 0.766837 -0.000000 11 1 0 -2.123041 -1.702919 0.000000 12 1 0 0.030909 -2.934567 0.000000 13 1 0 2.163279 -1.664379 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6881262 2.6257271 1.7964554 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 0.4563240000D+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 **** 4 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 **** 5 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 **** 6 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 **** 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 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 **** 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 **** 11 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 **** 12 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 **** 13 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 177 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.5420962629 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 225 RedAO= T EigKep= 3.42D-06 NBF= 163 62 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 163 62 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (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 of the initial guess is 1-A'. 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) = -307.566880898 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0041 ********************************************************************** 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') (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') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (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 -- -19.16086 -10.23975 -10.18058 -10.17873 -10.17846 Alpha occ. eigenvalues -- -10.17258 -10.17059 -1.07007 -0.85946 -0.75719 Alpha occ. eigenvalues -- -0.74631 -0.63309 -0.61050 -0.55389 -0.50648 Alpha occ. eigenvalues -- -0.47508 -0.44636 -0.43155 -0.41826 -0.39968 Alpha occ. eigenvalues -- -0.36977 -0.34921 -0.34618 -0.26288 -0.23407 Alpha virt. eigenvalues -- -0.02007 -0.00471 -0.00470 0.01029 0.02421 Alpha virt. eigenvalues -- 0.03781 0.04769 0.06184 0.06806 0.07647 Alpha virt. eigenvalues -- 0.08651 0.09147 0.09536 0.12914 0.13045 Alpha virt. eigenvalues -- 0.13494 0.13795 0.13806 0.14286 0.14570 Alpha virt. eigenvalues -- 0.15770 0.17223 0.18333 0.19566 0.19805 Alpha virt. eigenvalues -- 0.20268 0.20559 0.21329 0.21526 0.22746 Alpha virt. eigenvalues -- 0.23437 0.24805 0.25370 0.26078 0.27334 Alpha virt. eigenvalues -- 0.28696 0.30620 0.31629 0.33994 0.34697 Alpha virt. eigenvalues -- 0.35841 0.36248 0.44513 0.47475 0.48124 Alpha virt. eigenvalues -- 0.49694 0.51373 0.51831 0.52470 0.53227 Alpha virt. eigenvalues -- 0.53325 0.54359 0.54615 0.56202 0.58431 Alpha virt. eigenvalues -- 0.60530 0.61577 0.61976 0.63283 0.64075 Alpha virt. eigenvalues -- 0.65398 0.67106 0.68418 0.70162 0.71623 Alpha virt. eigenvalues -- 0.76047 0.76359 0.77199 0.78446 0.80195 Alpha virt. eigenvalues -- 0.81029 0.82068 0.82376 0.83194 0.83852 Alpha virt. eigenvalues -- 0.85529 0.87150 0.87181 0.98683 0.99802 Alpha virt. eigenvalues -- 1.02569 1.06013 1.10078 1.10519 1.13692 Alpha virt. eigenvalues -- 1.15152 1.16247 1.20146 1.22064 1.23293 Alpha virt. eigenvalues -- 1.29567 1.30260 1.30635 1.33017 1.33372 Alpha virt. eigenvalues -- 1.34090 1.34355 1.36310 1.47724 1.49035 Alpha virt. eigenvalues -- 1.50493 1.54118 1.55229 1.55972 1.60582 Alpha virt. eigenvalues -- 1.61321 1.62723 1.64163 1.76418 1.77644 Alpha virt. eigenvalues -- 1.78826 1.80294 1.84936 1.96976 1.98780 Alpha virt. eigenvalues -- 2.01869 2.07812 2.10105 2.19758 2.23377 Alpha virt. eigenvalues -- 2.32446 2.33326 2.35267 2.38349 2.58048 Alpha virt. eigenvalues -- 2.62199 2.62257 2.63831 2.66934 2.68408 Alpha virt. eigenvalues -- 2.73447 2.74090 2.75645 2.77357 2.83707 Alpha virt. eigenvalues -- 2.84051 2.84863 2.85766 2.86861 2.95821 Alpha virt. eigenvalues -- 2.99957 3.04946 3.06395 3.11153 3.12630 Alpha virt. eigenvalues -- 3.12748 3.19621 3.20183 3.25454 3.28960 Alpha virt. eigenvalues -- 3.29090 3.29754 3.29918 3.35610 3.37416 Alpha virt. eigenvalues -- 3.40660 3.41955 3.44301 3.45257 3.54778 Alpha virt. eigenvalues -- 3.56908 3.56985 3.57283 3.59761 3.60014 Alpha virt. eigenvalues -- 3.65571 3.67824 3.74078 3.75255 3.75585 Alpha virt. eigenvalues -- 3.80124 3.81589 3.86950 3.89621 3.93191 Alpha virt. eigenvalues -- 3.93770 3.95901 4.01722 4.06778 4.42637 Alpha virt. eigenvalues -- 4.52889 4.62307 4.79348 4.82180 4.99809 Alpha virt. eigenvalues -- 5.27296 5.55644 5.96279 6.83309 6.94275 Alpha virt. eigenvalues -- 7.02223 7.28104 7.33264 23.60810 23.99686 Alpha virt. eigenvalues -- 23.99931 24.07360 24.10311 24.13165 49.98474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16086 -10.23975 -10.18058 -10.17873 -10.17846 1 1 C 1S -0.00000 -0.00007 -0.00036 0.56057 0.03860 2 2S 0.00002 0.00004 -0.00019 0.46125 0.03194 3 2PX -0.00005 -0.00010 -0.00023 0.00016 -0.00002 4 2PY 0.00008 0.00021 -0.00003 -0.00006 0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00007 -0.00112 -0.00122 0.02240 -0.00048 7 3PX 0.00024 0.00079 0.00179 -0.00113 0.00052 8 3PY -0.00033 -0.00166 -0.00000 0.00083 -0.00093 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00727 0.00091 -0.00208 -0.00586 -0.00393 11 4PX 0.00032 -0.00036 0.00342 0.00450 -0.00051 12 4PY -0.00278 -0.00269 0.00095 -0.00275 0.00027 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00726 -0.01985 -0.00773 0.00155 0.03566 15 5PX 0.00521 0.00396 -0.00113 -0.00173 -0.00636 16 5PY 0.00431 -0.00072 -0.00706 0.00286 0.00187 17 5PZ 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00008 0.00074 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00044 -0.00107 0.02217 -0.00084 -0.00254 61 3PX -0.00038 -0.00077 0.00117 -0.00176 -0.00000 62 3PY 0.00020 -0.00160 0.00044 0.00027 -0.00267 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00711 0.00099 -0.00620 -0.00137 0.00409 65 4PX -0.00180 0.00025 -0.00377 -0.00374 0.00666 66 4PY -0.00210 -0.00276 -0.00323 0.00107 -0.00081 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.01234 -0.02198 0.00710 -0.01346 0.00458 69 5PX -0.00148 -0.00507 0.00139 0.00050 -0.00080 70 5PY -0.00260 -0.00016 0.00492 -0.00766 0.00459 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00000 0.00016 -0.00105 0.00014 0.00018 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00003 0.00010 0.00001 0.00003 0.00011 76 6D-2 -0.00000 0.00007 -0.00002 0.00011 -0.00007 77 7D 0 0.00013 -0.00100 0.00004 -0.00093 0.00091 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00009 0.00119 0.00003 -0.00258 0.00445 81 7D-2 -0.00046 -0.00217 -0.00099 0.00018 0.00090 82 4 C 1S -0.00001 0.00254 0.07698 -0.03823 0.55626 83 2S 0.00004 0.00218 0.06341 -0.03125 0.45765 84 2PX -0.00005 0.00061 -0.00010 0.00015 -0.00017 85 2PY 0.00006 0.00048 -0.00072 -0.00007 0.00029 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00044 0.00047 0.00388 -0.00382 0.02272 88 3PX 0.00020 -0.00223 0.00072 -0.00154 0.00175 89 3PY -0.00029 -0.00194 0.00261 0.00050 -0.00089 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.01040 0.00098 0.00101 -0.00206 -0.01100 92 4PX 0.00715 0.00077 0.00417 0.00142 -0.00780 93 4PY -0.00508 -0.00478 0.00017 0.00010 0.00093 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.01349 0.00950 0.00079 0.01603 0.00933 96 5PX 0.00305 0.00288 0.00223 0.00013 0.00480 97 5PY -0.00477 -0.00146 0.00268 -0.00620 0.00427 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00003 0.00004 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0.00004 0.00053 -0.00125 -0.00189 120 4PY 0.01677 0.00403 0.00210 0.00280 -0.00726 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S -0.03956 0.00010 -0.00569 -0.00544 0.00194 123 5PX -0.01037 0.00169 0.00558 -0.00416 0.00851 124 5PY 0.00601 0.00081 0.00163 0.00210 -0.00250 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 0.00004 -0.00112 0.00014 0.00017 -0.00005 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 -0.00025 -0.00012 -0.00008 -0.00009 0.00006 130 6D-2 0.00007 0.00001 0.00002 -0.00002 0.00001 131 7D 0 -0.00093 0.00035 -0.00050 -0.00088 0.00178 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 134 7D+2 0.00129 0.00274 0.00112 0.00178 -0.00312 135 7D-2 -0.00113 0.00007 -0.00319 0.00312 -0.00463 136 6 C 1S -0.00002 0.00232 -0.00128 0.02666 0.00141 137 2S 0.00008 0.00200 -0.00085 0.02202 0.00123 138 2PX -0.00003 -0.00061 -0.00014 0.00011 -0.00021 139 2PY 0.00010 0.00047 -0.00006 -0.00074 -0.00004 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00106 0.00041 -0.00238 0.00180 -0.00096 142 3PX 0.00058 0.00227 0.00147 -0.00068 0.00168 143 3PY -0.00075 -0.00192 0.00053 0.00268 -0.00002 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4S 0.00742 0.00112 -0.00135 0.00136 0.00335 146 4PX -0.00405 -0.00050 -0.00097 -0.00515 0.00273 147 4PY -0.00677 -0.00480 0.00019 0.00031 0.00174 148 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.02948 0.00362 0.01064 0.00376 -0.03342 150 5PX -0.00995 -0.00107 0.00053 -0.00132 0.00554 151 5PY 0.00677 -0.00297 -0.00563 0.00013 0.00216 152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 6D 0 0.00007 0.00005 0.00008 -0.00004 0.00016 154 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 155 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 156 6D+2 -0.00004 -0.00008 0.00004 0.00009 0.00006 157 6D-2 0.00003 0.00006 0.00011 -0.00009 0.00014 158 7D 0 -0.00031 0.00075 -0.00007 0.00118 -0.00126 159 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 160 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 161 7D+2 0.00050 -0.00156 -0.00020 0.00521 -0.00299 162 7D-2 0.00072 0.00495 0.00046 0.00115 -0.00043 163 7 H 1S -0.00014 -0.00035 -0.00005 -0.00032 0.00005 164 2S 0.00038 -0.00165 -0.00049 -0.00097 -0.00148 165 3S 0.00202 0.00235 0.00086 0.00268 -0.00086 166 4PX 0.00006 0.00074 0.00027 -0.00000 0.00052 167 4PY 0.00013 -0.00028 0.00007 0.00091 -0.00029 168 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 8 O 1S 0.55133 -0.00004 0.00000 0.00000 0.00001 170 2S 0.46963 -0.00014 -0.00000 0.00001 0.00004 171 2PX -0.00109 -0.00001 -0.00005 0.00005 -0.00002 172 2PY -0.00071 -0.00018 -0.00004 -0.00003 -0.00009 173 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 3S 0.01473 0.00135 0.00012 -0.00002 -0.00044 175 3PX -0.00004 0.00005 0.00019 -0.00017 0.00004 176 3PY -0.00026 -0.00028 0.00011 0.00012 0.00045 177 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 4S -0.01586 -0.00228 -0.00058 -0.00054 0.00173 179 4PX 0.00025 0.00003 0.00125 -0.00093 0.00215 180 4PY 0.00535 0.00196 -0.00017 -0.00024 -0.00102 181 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 5S -0.00145 -0.00013 -0.00041 -0.00095 0.00519 183 5PX 0.00036 0.00037 -0.00082 0.00125 -0.00190 184 5PY 0.00094 -0.00144 0.00028 0.00028 -0.00074 185 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 6D 0 -0.00022 -0.00014 -0.00000 0.00002 0.00004 187 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 188 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 189 6D+2 -0.00013 -0.00028 0.00003 0.00001 -0.00001 190 6D-2 -0.00001 0.00004 0.00008 -0.00006 0.00014 191 7D 0 0.00042 0.00067 0.00007 -0.00001 -0.00016 192 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 193 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 194 7D+2 0.00074 0.00119 -0.00010 -0.00004 0.00019 195 7D-2 -0.00042 -0.00013 -0.00054 0.00052 -0.00094 196 9 H 1S -0.00005 -0.00022 -0.00002 0.00002 -0.00019 197 2S -0.00005 0.00020 0.00026 -0.00008 0.00050 198 3S -0.00052 0.00070 0.00011 0.00072 -0.00141 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0.00047 191 7D 0 0.00309 192 7D+1 0.00136 193 7D-1 0.00629 194 7D+2 0.01019 195 7D-2 0.00600 196 9 H 1S 0.26967 197 2S 0.35858 198 3S 0.04158 199 4PX 0.02667 200 4PY 0.01574 201 4PZ 0.01943 202 10 H 1S 0.27946 203 2S 0.53042 204 3S 0.09467 205 4PX 0.01444 206 4PY 0.00660 207 4PZ 0.00683 208 11 H 1S 0.28082 209 2S 0.52677 210 3S 0.08209 211 4PX 0.01420 212 4PY 0.00703 213 4PZ 0.00619 214 12 H 1S 0.28076 215 2S 0.52758 216 3S 0.08279 217 4PX 0.00338 218 4PY 0.01779 219 4PZ 0.00669 220 13 H 1S 0.28087 221 2S 0.52627 222 3S 0.08127 223 4PX 0.01445 224 4PY 0.00679 225 4PZ 0.00613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014094 0.404985 0.109014 -0.227190 0.154368 0.320939 2 C 0.404985 5.005415 0.452974 0.038534 -0.231392 0.110503 3 C 0.109014 0.452974 4.997287 0.315654 0.102964 -0.204120 4 C -0.227190 0.038534 0.315654 5.533137 0.353298 -0.217794 5 C 0.154368 -0.231392 0.102964 0.353298 5.149079 0.024848 6 C 0.320939 0.110503 -0.204120 -0.217794 0.024848 5.769110 7 H -0.077582 0.028392 -0.015114 0.025803 -0.073684 0.454625 8 O -0.000813 -0.005308 0.031811 -0.078929 0.447810 -0.318635 9 H 0.002351 0.000053 -0.010491 -0.085508 -0.001124 0.089930 10 H -0.005998 0.026933 -0.001488 0.467842 -0.144040 -0.011757 11 H 0.025425 -0.069564 0.411798 -0.051341 0.026459 -0.008802 12 H -0.082991 0.442776 -0.080315 0.036677 -0.012308 0.033485 13 H 0.430330 -0.072776 0.029866 -0.007908 0.024725 -0.070117 7 8 9 10 11 12 1 C -0.077582 -0.000813 0.002351 -0.005998 0.025425 -0.082991 2 C 0.028392 -0.005308 0.000053 0.026933 -0.069564 0.442776 3 C -0.015114 0.031811 -0.010491 -0.001488 0.411798 -0.080315 4 C 0.025803 -0.078929 -0.085508 0.467842 -0.051341 0.036677 5 C -0.073684 0.447810 -0.001124 -0.144040 0.026459 -0.012308 6 C 0.454625 -0.318635 0.089930 -0.011757 -0.008802 0.033485 7 H 0.569554 0.001618 -0.000452 -0.000358 0.000104 -0.000395 8 O 0.001618 8.129304 0.247981 -0.010139 -0.000456 0.000212 9 H -0.000452 0.247981 0.476970 0.012011 -0.000108 -0.000011 10 H -0.000358 -0.010139 0.012011 0.606317 -0.006583 -0.000422 11 H 0.000104 -0.000456 -0.000108 -0.006583 0.596360 -0.005734 12 H -0.000395 0.000212 -0.000011 -0.000422 -0.005734 0.593504 13 H -0.006115 -0.000589 0.000054 0.000104 -0.000451 -0.005503 13 1 C 0.430330 2 C -0.072776 3 C 0.029866 4 C -0.007908 5 C 0.024725 6 C -0.070117 7 H -0.006115 8 O -0.000589 9 H 0.000054 10 H 0.000104 11 H -0.000451 12 H -0.005503 13 H 0.594164 Mulliken charges: 1 1 C -0.066934 2 C -0.131526 3 C -0.139841 4 C -0.102273 5 C 0.178995 6 C 0.027785 7 H 0.093604 8 O -0.443866 9 H 0.268343 10 H 0.067579 11 H 0.082892 12 H 0.081024 13 H 0.084217 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017283 2 C -0.050502 3 C -0.056949 4 C -0.034694 5 C 0.178995 6 C 0.121389 8 O -0.175523 Electronic spatial extent (au): = 665.1436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3308 Y= -0.0651 Z= -0.0000 Tot= 1.3323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7971 YY= -38.2699 ZZ= -45.4255 XY= -4.3634 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0337 YY= 1.5609 ZZ= -5.5947 XY= -4.3634 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6600 YYY= 7.0904 ZZZ= -0.0000 XYY= -12.7632 XXY= 5.6981 XXZ= -0.0000 XZZ= -0.1335 YZZ= 5.7642 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.0281 YYYY= -494.6087 ZZZZ= -53.4807 XXXY= -0.8474 XXXZ= 0.0000 YYYX= -34.3159 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -119.9500 XXZZ= -66.6463 YYZZ= -106.4267 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3919 N-N= 2.715420962629D+02 E-N=-1.259759521629D+03 KE= 3.063200786472D+02 Symmetry A' KE= 2.952943782238D+02 Symmetry A" KE= 1.102570042343D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.160861 29.127765 2 O -10.239748 15.956279 3 O -10.180581 15.952228 4 O -10.178726 15.952409 5 O -10.178463 15.952429 6 O -10.172580 15.951791 7 O -10.170593 15.952823 8 O -1.070070 2.585317 9 O -0.859462 1.550281 10 O -0.757190 1.611081 11 O -0.746308 1.756187 12 O -0.633087 1.576268 13 O -0.610500 1.627317 14 O -0.553887 1.467639 15 O -0.506476 1.334772 16 O -0.475082 1.583786 17 O -0.446356 1.367376 18 O -0.431552 1.243037 19 O -0.418259 1.483803 20 O -0.399682 1.987584 21 O -0.369767 1.528658 22 O -0.349207 1.582161 23 O -0.346178 1.408103 24 O -0.262875 1.117794 25 O -0.234075 1.503150 26 V -0.020074 1.228238 27 V -0.004711 0.462983 28 V -0.004699 1.390630 29 V 0.010293 0.359746 30 V 0.024209 0.273635 31 V 0.037814 0.309677 32 V 0.047687 0.288100 33 V 0.061844 0.278232 34 V 0.068058 0.347315 35 V 0.076475 0.338484 36 V 0.086505 0.285813 37 V 0.091474 0.314892 38 V 0.095358 0.305640 39 V 0.129137 0.372922 40 V 0.130452 0.744778 41 V 0.134943 0.408620 42 V 0.137953 0.407598 43 V 0.138059 0.590681 44 V 0.142860 0.339810 45 V 0.145700 0.386028 46 V 0.157700 0.959464 47 V 0.172228 0.601654 48 V 0.183331 0.520334 49 V 0.195656 0.972536 50 V 0.198053 0.680783 51 V 0.202683 0.472859 52 V 0.205591 0.670481 53 V 0.213293 0.584106 54 V 0.215263 0.537146 55 V 0.227463 0.853701 56 V 0.234367 0.880012 57 V 0.248050 0.747763 58 V 0.253702 1.436769 59 V 0.260781 0.698912 60 V 0.273338 0.538733 61 V 0.286964 0.656473 62 V 0.306199 1.231080 63 V 0.316289 1.346887 64 V 0.339939 1.116446 65 V 0.346967 1.387365 66 V 0.358414 1.247404 67 V 0.362476 1.359756 68 V 0.445130 1.505474 69 V 0.474752 1.270528 70 V 0.481241 0.990790 71 V 0.496937 1.736006 72 V 0.513735 1.411643 73 V 0.518314 1.552079 74 V 0.524698 1.390167 75 V 0.532268 1.392078 76 V 0.533246 1.269665 77 V 0.543594 1.510707 78 V 0.546149 1.300240 79 V 0.562022 1.719701 80 V 0.584315 1.768677 81 V 0.605303 1.499407 82 V 0.615773 1.495036 83 V 0.619756 1.936490 84 V 0.632832 1.252657 85 V 0.640751 1.801962 86 V 0.653977 1.591464 87 V 0.671061 1.572589 88 V 0.684180 1.732844 89 V 0.701616 2.068226 90 V 0.716229 1.763889 91 V 0.760471 2.267194 92 V 0.763592 1.404579 93 V 0.771994 2.285612 94 V 0.784458 1.479139 95 V 0.801950 2.054226 96 V 0.810295 1.864835 97 V 0.820678 1.699343 98 V 0.823756 1.543303 99 V 0.831945 1.632705 100 V 0.838524 2.005261 101 V 0.855293 1.925948 102 V 0.871495 1.664862 103 V 0.871810 1.524900 104 V 0.986825 1.788603 105 V 0.998024 1.758738 106 V 1.025689 2.061982 107 V 1.060130 2.214309 108 V 1.100785 1.831420 109 V 1.105186 1.759825 110 V 1.136923 1.844566 111 V 1.151522 2.252820 112 V 1.162471 1.861094 113 V 1.201462 2.222154 114 V 1.220640 2.523727 115 V 1.232934 1.894544 116 V 1.295668 2.687639 117 V 1.302601 2.087448 118 V 1.306353 2.727056 119 V 1.330174 2.374811 120 V 1.333716 2.572457 121 V 1.340903 2.073385 122 V 1.343551 2.189552 123 V 1.363097 2.414897 124 V 1.477244 2.542752 125 V 1.490350 2.712485 126 V 1.504931 2.536176 127 V 1.541180 2.876310 128 V 1.552290 2.745420 129 V 1.559721 2.609141 130 V 1.605821 3.012793 131 V 1.613207 2.179711 132 V 1.627230 2.739944 133 V 1.641626 2.306680 134 V 1.764183 2.829851 135 V 1.776444 2.607765 136 V 1.788256 3.469716 137 V 1.802943 2.740860 138 V 1.849361 3.130253 139 V 1.969758 3.258687 140 V 1.987803 2.680120 141 V 2.018688 2.843372 142 V 2.078116 3.018691 143 V 2.101052 2.939547 144 V 2.197577 4.207282 145 V 2.233769 3.104407 146 V 2.324459 3.714027 147 V 2.333258 4.508535 148 V 2.352667 3.776533 149 V 2.383493 4.398109 150 V 2.580483 3.862996 151 V 2.621989 6.243322 152 V 2.622566 4.025669 153 V 2.638312 3.895850 154 V 2.669344 3.565263 155 V 2.684082 3.980236 156 V 2.734467 4.171716 157 V 2.740895 4.134065 158 V 2.756447 4.098483 159 V 2.773567 4.079253 160 V 2.837067 6.269215 161 V 2.840512 6.234582 162 V 2.848629 6.292572 163 V 2.857660 4.756986 164 V 2.868613 6.263557 165 V 2.958206 5.190787 166 V 2.999569 5.353710 167 V 3.049462 4.632345 168 V 3.063947 5.282183 169 V 3.111530 6.185728 170 V 3.126295 4.905896 171 V 3.127480 5.097591 172 V 3.196213 5.577047 173 V 3.201825 5.115311 174 V 3.254542 5.329643 175 V 3.289598 4.922658 176 V 3.290896 4.928835 177 V 3.297544 5.186811 178 V 3.299184 4.916111 179 V 3.356097 5.026928 180 V 3.374156 5.876021 181 V 3.406598 6.419045 182 V 3.419554 6.084939 183 V 3.443015 5.951273 184 V 3.452566 5.295741 185 V 3.547776 6.872992 186 V 3.569082 5.306959 187 V 3.569850 6.807247 188 V 3.572829 5.311616 189 V 3.597607 5.351585 190 V 3.600137 5.351903 191 V 3.655711 5.316253 192 V 3.678241 6.643972 193 V 3.740778 6.224097 194 V 3.752553 5.525453 195 V 3.755847 6.267606 196 V 3.801237 6.065044 197 V 3.815892 6.102094 198 V 3.869498 6.203511 199 V 3.896212 6.334260 200 V 3.931906 6.152867 201 V 3.937696 6.360174 202 V 3.959009 5.936269 203 V 4.017221 5.751887 204 V 4.067776 6.006617 205 V 4.426365 6.971104 206 V 4.528888 6.805580 207 V 4.623066 7.036514 208 V 4.793482 7.697730 209 V 4.821804 7.666041 210 V 4.998093 11.793952 211 V 5.272959 8.437041 212 V 5.556438 11.821984 213 V 5.962790 12.231148 214 V 6.833094 10.268249 215 V 6.942747 10.386536 216 V 7.022235 10.470648 217 V 7.281044 10.713241 218 V 7.332640 10.862552 219 V 23.608096 60.255625 220 V 23.996862 60.351510 221 V 23.999312 60.355685 222 V 24.073600 60.427300 223 V 24.103111 60.442390 224 V 24.131652 60.384119 225 V 49.984743 123.684738 Total kinetic energy from orbitals= 3.063200786472D+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: C6H6O Phenol Storage needed: 152895 in NPA, 203371 in NBO ( 104856651 available) GSVD: LWork= 23255 too small for GESVD, short by 30450 words or 30450 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99917 -10.03191 2 C 1 S Val( 2S) 0.94955 -0.16639 3 C 1 S Ryd( 3S) 0.00120 1.36519 4 C 1 S Ryd( 4S) 0.00009 2.05610 5 C 1 S Ryd( 5S) 0.00001 20.17319 6 C 1 px Val( 2p) 1.14683 -0.05341 7 C 1 px Ryd( 4p) 0.00641 1.02025 8 C 1 px Ryd( 3p) 0.00027 0.39290 9 C 1 px Ryd( 5p) 0.00009 3.45452 10 C 1 py Val( 2p) 1.08211 -0.04896 11 C 1 py Ryd( 4p) 0.00483 0.89636 12 C 1 py Ryd( 3p) 0.00040 0.49339 13 C 1 py Ryd( 5p) 0.00016 3.42645 14 C 1 pz Val( 2p) 0.98429 -0.10884 15 C 1 pz Ryd( 4p) 0.00093 0.51249 16 C 1 pz Ryd( 3p) 0.00035 0.32063 17 C 1 pz Ryd( 5p) 0.00002 2.75369 18 C 1 dxy Ryd( 3d) 0.00078 2.14156 19 C 1 dxy Ryd( 4d) 0.00071 3.55378 20 C 1 dxz Ryd( 3d) 0.00028 1.36807 21 C 1 dxz Ryd( 4d) 0.00009 2.96220 22 C 1 dyz Ryd( 3d) 0.00030 1.43081 23 C 1 dyz Ryd( 4d) 0.00012 3.02201 24 C 1 dx2y2 Ryd( 3d) 0.00074 2.12982 25 C 1 dx2y2 Ryd( 4d) 0.00053 3.53850 26 C 1 dz2 Ryd( 3d) 0.00138 1.84353 27 C 1 dz2 Ryd( 4d) 0.00008 3.27946 28 C 2 S Cor( 1S) 1.99914 -10.02408 29 C 2 S Val( 2S) 0.94673 -0.16103 30 C 2 S Ryd( 3S) 0.00128 0.98864 31 C 2 S Ryd( 4S) 0.00009 1.56535 32 C 2 S Ryd( 5S) 0.00001 21.11168 33 C 2 px Val( 2p) 1.06126 -0.04924 34 C 2 px Ryd( 4p) 0.00476 0.77012 35 C 2 px Ryd( 3p) 0.00050 0.58487 36 C 2 px Ryd( 5p) 0.00021 3.34639 37 C 2 py Val( 2p) 1.17220 -0.05375 38 C 2 py Ryd( 4p) 0.00668 1.07429 39 C 2 py Ryd( 3p) 0.00027 0.48789 40 C 2 py Ryd( 5p) 0.00006 3.39937 41 C 2 pz Val( 2p) 1.03678 -0.10757 42 C 2 pz Ryd( 4p) 0.00164 0.50070 43 C 2 pz Ryd( 3p) 0.00035 0.32088 44 C 2 pz Ryd( 5p) 0.00002 2.75892 45 C 2 dxy Ryd( 3d) 0.00081 2.09037 46 C 2 dxy Ryd( 4d) 0.00041 3.47228 47 C 2 dxz Ryd( 3d) 0.00014 1.49808 48 C 2 dxz Ryd( 4d) 0.00014 2.99249 49 C 2 dyz Ryd( 3d) 0.00034 1.39462 50 C 2 dyz Ryd( 4d) 0.00006 2.89377 51 C 2 dx2y2 Ryd( 3d) 0.00069 2.19086 52 C 2 dx2y2 Ryd( 4d) 0.00080 3.53440 53 C 2 dz2 Ryd( 3d) 0.00142 1.84958 54 C 2 dz2 Ryd( 4d) 0.00010 3.22047 55 C 3 S Cor( 1S) 1.99917 -10.03342 56 C 3 S Val( 2S) 0.94805 -0.16762 57 C 3 S Ryd( 3S) 0.00134 1.28514 58 C 3 S Ryd( 4S) 0.00012 2.19322 59 C 3 S Ryd( 5S) 0.00001 20.12800 60 C 3 px Val( 2p) 1.14759 -0.05578 61 C 3 px Ryd( 4p) 0.00669 1.00350 62 C 3 px Ryd( 3p) 0.00025 0.40857 63 C 3 px Ryd( 5p) 0.00009 3.44422 64 C 3 py Val( 2p) 1.08080 -0.05161 65 C 3 py Ryd( 4p) 0.00492 0.89268 66 C 3 py Ryd( 3p) 0.00038 0.50221 67 C 3 py Ryd( 5p) 0.00015 3.40721 68 C 3 pz Val( 2p) 0.98747 -0.11064 69 C 3 pz Ryd( 4p) 0.00096 0.50950 70 C 3 pz Ryd( 3p) 0.00033 0.31363 71 C 3 pz Ryd( 5p) 0.00002 2.75495 72 C 3 dxy Ryd( 3d) 0.00074 2.12081 73 C 3 dxy Ryd( 4d) 0.00068 3.56296 74 C 3 dxz Ryd( 3d) 0.00028 1.34628 75 C 3 dxz Ryd( 4d) 0.00010 2.98180 76 C 3 dyz Ryd( 3d) 0.00031 1.40563 77 C 3 dyz Ryd( 4d) 0.00015 3.03594 78 C 3 dx2y2 Ryd( 3d) 0.00077 2.09499 79 C 3 dx2y2 Ryd( 4d) 0.00053 3.54084 80 C 3 dz2 Ryd( 3d) 0.00142 1.81875 81 C 3 dz2 Ryd( 4d) 0.00009 3.29107 82 C 4 S Cor( 1S) 1.99903 -10.03180 83 C 4 S Val( 2S) 0.94770 -0.17060 84 C 4 S Ryd( 3S) 0.00167 0.92494 85 C 4 S Ryd( 4S) 0.00008 1.79274 86 C 4 S Ryd( 5S) 0.00002 21.05826 87 C 4 px Val( 2p) 1.13472 -0.06756 88 C 4 px Ryd( 4p) 0.00441 1.05424 89 C 4 px Ryd( 3p) 0.00038 0.56509 90 C 4 px Ryd( 5p) 0.00013 3.29597 91 C 4 py Val( 2p) 1.10695 -0.06758 92 C 4 py Ryd( 4p) 0.00608 0.94473 93 C 4 py Ryd( 3p) 0.00030 0.62844 94 C 4 py Ryd( 5p) 0.00017 3.27391 95 C 4 pz Val( 2p) 1.07510 -0.12005 96 C 4 pz Ryd( 4p) 0.00152 0.49794 97 C 4 pz Ryd( 3p) 0.00045 0.36101 98 C 4 pz Ryd( 5p) 0.00002 2.72702 99 C 4 dxy Ryd( 3d) 0.00099 2.05768 100 C 4 dxy Ryd( 4d) 0.00083 3.64191 101 C 4 dxz Ryd( 3d) 0.00052 1.25720 102 C 4 dxz Ryd( 4d) 0.00004 3.08611 103 C 4 dyz Ryd( 3d) 0.00024 1.30481 104 C 4 dyz Ryd( 4d) 0.00016 3.12010 105 C 4 dx2y2 Ryd( 3d) 0.00079 2.03519 106 C 4 dx2y2 Ryd( 4d) 0.00033 3.59938 107 C 4 dz2 Ryd( 3d) 0.00161 1.79670 108 C 4 dz2 Ryd( 4d) 0.00003 3.39064 109 C 5 S Cor( 1S) 1.99877 -10.10641 110 C 5 S Val( 2S) 0.83260 -0.14001 111 C 5 S Ryd( 3S) 0.00114 1.63052 112 C 5 S Ryd( 4S) 0.00011 4.32676 113 C 5 S Ryd( 5S) 0.00002 17.07126 114 C 5 px Val( 2p) 1.09751 -0.06993 115 C 5 px Ryd( 4p) 0.00411 1.34959 116 C 5 px Ryd( 3p) 0.00073 0.46671 117 C 5 px Ryd( 5p) 0.00019 2.84387 118 C 5 py Val( 2p) 0.76146 -0.04508 119 C 5 py Ryd( 4p) 0.00783 1.05302 120 C 5 py Ryd( 3p) 0.00039 0.55231 121 C 5 py Ryd( 5p) 0.00012 3.22086 122 C 5 pz Val( 2p) 0.97030 -0.11915 123 C 5 pz Ryd( 4p) 0.00077 0.63839 124 C 5 pz Ryd( 3p) 0.00057 0.33979 125 C 5 pz Ryd( 5p) 0.00007 2.62974 126 C 5 dxy Ryd( 3d) 0.00071 2.71287 127 C 5 dxy Ryd( 4d) 0.00073 3.32781 128 C 5 dxz Ryd( 3d) 0.00037 2.08356 129 C 5 dxz Ryd( 4d) 0.00007 2.45629 130 C 5 dyz Ryd( 3d) 0.00124 2.13486 131 C 5 dyz Ryd( 4d) 0.00008 2.40058 132 C 5 dx2y2 Ryd( 3d) 0.00082 2.68858 133 C 5 dx2y2 Ryd( 4d) 0.00094 3.36430 134 C 5 dz2 Ryd( 3d) 0.00092 2.41565 135 C 5 dz2 Ryd( 4d) 0.00043 2.70121 136 C 6 S Cor( 1S) 1.99903 -10.02531 137 C 6 S Val( 2S) 0.94898 -0.16406 138 C 6 S Ryd( 3S) 0.00164 0.96241 139 C 6 S Ryd( 4S) 0.00007 1.50926 140 C 6 S Ryd( 5S) 0.00001 21.29900 141 C 6 px Val( 2p) 1.13903 -0.06241 142 C 6 px Ryd( 4p) 0.00499 1.04451 143 C 6 px Ryd( 3p) 0.00034 0.57164 144 C 6 px Ryd( 5p) 0.00012 3.29646 145 C 6 py Val( 2p) 1.10303 -0.05606 146 C 6 py Ryd( 4p) 0.00578 1.01519 147 C 6 py Ryd( 3p) 0.00039 0.58354 148 C 6 py Ryd( 5p) 0.00016 3.27654 149 C 6 pz Val( 2p) 1.04336 -0.11131 150 C 6 pz Ryd( 4p) 0.00161 0.52080 151 C 6 pz Ryd( 3p) 0.00042 0.35448 152 C 6 pz Ryd( 5p) 0.00003 2.72904 153 C 6 dxy Ryd( 3d) 0.00090 2.08180 154 C 6 dxy Ryd( 4d) 0.00079 3.63124 155 C 6 dxz Ryd( 3d) 0.00055 1.28889 156 C 6 dxz Ryd( 4d) 0.00004 3.06308 157 C 6 dyz Ryd( 3d) 0.00021 1.33231 158 C 6 dyz Ryd( 4d) 0.00015 3.09751 159 C 6 dx2y2 Ryd( 3d) 0.00085 2.07523 160 C 6 dx2y2 Ryd( 4d) 0.00030 3.59693 161 C 6 dz2 Ryd( 3d) 0.00160 1.81429 162 C 6 dz2 Ryd( 4d) 0.00006 3.37106 163 H 7 S Val( 1S) 0.78058 0.04916 164 H 7 S Ryd( 2S) 0.00077 1.16950 165 H 7 S Ryd( 3S) 0.00015 1.82597 166 H 7 px Ryd( 2p) 0.00030 2.80850 167 H 7 py Ryd( 2p) 0.00016 2.68491 168 H 7 pz Ryd( 2p) 0.00021 1.95313 169 O 8 S Cor( 1S) 1.99975 -18.94552 170 O 8 S Val( 2S) 1.65515 -0.91764 171 O 8 S Ryd( 3S) 0.00023 1.29543 172 O 8 S Ryd( 4S) 0.00014 1.84652 173 O 8 S Ryd( 5S) 0.00000 49.65143 174 O 8 px Val( 2p) 1.63912 -0.31765 175 O 8 px Ryd( 3p) 0.00244 0.72498 176 O 8 px Ryd( 4p) 0.00004 1.48039 177 O 8 px Ryd( 5p) 0.00003 5.21395 178 O 8 py Val( 2p) 1.48930 -0.32638 179 O 8 py Ryd( 3p) 0.00144 0.53575 180 O 8 py Ryd( 4p) 0.00019 1.32452 181 O 8 py Ryd( 5p) 0.00004 4.94849 182 O 8 pz Val( 2p) 1.87875 -0.32725 183 O 8 pz Ryd( 3p) 0.00209 0.45212 184 O 8 pz Ryd( 4p) 0.00006 1.10373 185 O 8 pz Ryd( 5p) 0.00001 4.79091 186 O 8 dxy Ryd( 3d) 0.00309 1.91267 187 O 8 dxy Ryd( 4d) 0.00010 7.02656 188 O 8 dxz Ryd( 3d) 0.00250 1.46126 189 O 8 dxz Ryd( 4d) 0.00001 6.73169 190 O 8 dyz Ryd( 3d) 0.00131 1.74029 191 O 8 dyz Ryd( 4d) 0.00002 6.90127 192 O 8 dx2y2 Ryd( 3d) 0.00592 2.05816 193 O 8 dx2y2 Ryd( 4d) 0.00002 7.03951 194 O 8 dz2 Ryd( 3d) 0.00287 1.81704 195 O 8 dz2 Ryd( 4d) 0.00000 6.89542 196 H 9 S Val( 1S) 0.52452 0.09153 197 H 9 S Ryd( 2S) 0.00062 1.25560 198 H 9 S Ryd( 3S) 0.00044 1.59602 199 H 9 px Ryd( 2p) 0.00026 2.81130 200 H 9 py Ryd( 2p) 0.00035 2.20157 201 H 9 pz Ryd( 2p) 0.00077 1.91166 202 H 10 S Val( 1S) 0.79774 0.02600 203 H 10 S Ryd( 2S) 0.00099 1.10417 204 H 10 S Ryd( 3S) 0.00014 1.85892 205 H 10 px Ryd( 2p) 0.00035 2.80045 206 H 10 py Ryd( 2p) 0.00013 2.65559 207 H 10 pz Ryd( 2p) 0.00024 1.93629 208 H 11 S Val( 1S) 0.79329 0.04504 209 H 11 S Ryd( 2S) 0.00056 1.02705 210 H 11 S Ryd( 3S) 0.00015 2.02524 211 H 11 px Ryd( 2p) 0.00033 2.80250 212 H 11 py Ryd( 2p) 0.00014 2.64415 213 H 11 pz Ryd( 2p) 0.00020 1.91463 214 H 12 S Val( 1S) 0.79243 0.05064 215 H 12 S Ryd( 2S) 0.00047 1.01614 216 H 12 S Ryd( 3S) 0.00015 2.03827 217 H 12 px Ryd( 2p) 0.00005 2.55009 218 H 12 py Ryd( 2p) 0.00041 2.89476 219 H 12 pz Ryd( 2p) 0.00021 1.92363 220 H 13 S Val( 1S) 0.79321 0.04795 221 H 13 S Ryd( 2S) 0.00054 1.02002 222 H 13 S Ryd( 3S) 0.00015 2.03555 223 H 13 px Ryd( 2p) 0.00033 2.80843 224 H 13 py Ryd( 2p) 0.00013 2.64022 225 H 13 pz Ryd( 2p) 0.00020 1.91624 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18170 1.99917 4.16278 0.01976 6.18170 C 2 -0.23689 1.99914 4.21697 0.02077 6.23689 C 3 -0.18340 1.99917 4.16391 0.02033 6.18340 C 4 -0.28426 1.99903 4.26448 0.02075 6.28426 C 5 0.31698 1.99877 3.66188 0.02237 5.68302 C 6 -0.25444 1.99903 4.23441 0.02100 6.25444 H 7 0.21783 0.00000 0.78058 0.00159 0.78217 O 8 -0.68462 1.99975 6.66233 0.02254 8.68462 H 9 0.47304 0.00000 0.52452 0.00244 0.52696 H 10 0.20040 0.00000 0.79774 0.00186 0.79960 H 11 0.20533 0.00000 0.79329 0.00138 0.79467 H 12 0.20629 0.00000 0.79243 0.00128 0.79371 H 13 0.20544 0.00000 0.79321 0.00136 0.79456 ======================================================================= * Total * 0.00000 13.99406 35.84852 0.15742 50.00000 Natural Population -------------------------------------------------------- Core 13.99406 ( 99.9576% of 14) Valence 35.84852 ( 99.5792% of 36) Natural Minimal Basis 49.84258 ( 99.6852% of 50) Natural Rydberg Basis 0.15742 ( 0.3148% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.27)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.32)4p( 0.01) C 5 [core]2S( 0.83)2p( 2.83)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.29)4p( 0.01) H 7 1S( 0.78) O 8 [core]2S( 1.66)2p( 5.01)3p( 0.01)3d( 0.02) H 9 1S( 0.52) H 10 1S( 0.80) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) 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 46.86495 3.13505 7 14 0 4 3 3 0.45 2(2) 1.90 46.86495 3.13505 7 14 0 4 3 3 0.45 3(1) 1.80 46.75194 3.24806 7 13 0 5 3 3 0.45 4(2) 1.80 46.75194 3.24806 7 13 0 5 3 3 0.45 5(1) 1.70 47.37681 2.62319 7 14 0 4 2 3 0.45 6(2) 1.70 47.37681 2.62319 7 14 0 4 2 3 0.45 7(1) 1.60 48.62455 1.37545 7 16 0 2 0 3 0.44 8(2) 1.60 48.02684 1.97316 7 15 0 3 1 3 0.44 9(3) 1.60 48.62455 1.37545 7 16 0 2 0 3 0.44 10(1) 1.50 48.62455 1.37545 7 16 0 2 0 3 0.44 11(2) 1.50 48.02684 1.97316 7 15 0 3 1 3 0.44 12(3) 1.50 48.62455 1.37545 7 16 0 2 0 3 0.44 13(1) 1.60 48.62455 1.37545 7 16 0 2 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 13.99407 ( 99.958% of 14) Valence Lewis 34.63048 ( 96.196% of 36) ================== ============================ Total Lewis 48.62455 ( 97.249% of 50) ----------------------------------------------------- Valence non-Lewis 1.28568 ( 2.571% of 50) Rydberg non-Lewis 0.08977 ( 0.180% of 50) ================== ============================ Total non-Lewis 1.37545 ( 2.751% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97876) BD ( 1) C 1 - C 2 ( 50.12%) 0.7079* C 1 s( 36.07%)p 1.77( 63.81%)d 0.00( 0.11%) 0.0000 0.6005 -0.0131 0.0006 -0.0004 -0.6710 -0.0037 0.0125 -0.0010 -0.4312 0.0430 0.0019 0.0013 0.0000 0.0000 0.0000 0.0000 0.0120 0.0100 0.0000 0.0000 0.0000 0.0000 0.0133 0.0031 -0.0257 0.0043 ( 49.88%) 0.7063* C 2 s( 35.54%)p 1.81( 64.35%)d 0.00( 0.12%) 0.0001 0.5960 -0.0121 -0.0003 0.0003 0.7023 -0.0391 -0.0075 0.0002 0.3847 0.0240 -0.0106 0.0020 0.0000 0.0000 0.0000 0.0000 0.0175 0.0085 0.0000 0.0000 0.0000 0.0000 0.0041 0.0063 -0.0268 0.0054 2. (1.97601) BD ( 1) C 1 - C 6 ( 49.59%) 0.7042* C 1 s( 35.59%)p 1.81( 64.29%)d 0.00( 0.12%) 0.0001 0.5965 -0.0112 -0.0013 0.0003 0.0195 -0.0408 0.0051 -0.0022 0.8002 -0.0198 -0.0129 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0111 -0.0267 0.0045 ( 50.41%) 0.7100* C 6 s( 36.50%)p 1.74( 63.38%)d 0.00( 0.11%) -0.0001 0.6038 -0.0215 0.0004 -0.0005 0.0279 -0.0366 0.0051 -0.0017 -0.7945 0.0186 0.0114 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0106 -0.0253 0.0026 3. (1.69488) BD ( 2) C 1 - C 6 ( 47.81%) 0.6914* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0209 0.0177 0.0024 0.0000 0.0000 -0.0100 -0.0001 0.0139 0.0067 0.0000 -0.0000 -0.0000 -0.0000 ( 52.19%) 0.7224* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -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 0.9994 0.0207 0.0177 0.0016 -0.0000 0.0000 -0.0147 0.0008 -0.0110 -0.0070 0.0000 -0.0000 0.0000 0.0000 4. (1.97912) BD ( 1) C 1 - H 13 ( 60.32%) 0.7766* C 1 s( 28.21%)p 2.54( 71.74%)d 0.00( 0.05%) -0.0004 0.5307 0.0207 0.0004 0.0001 0.7394 0.0151 0.0015 -0.0014 -0.4128 -0.0062 -0.0015 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0078 0.0060 -0.0072 -0.0041 ( 39.68%) 0.6299* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0009 -0.0181 0.0098 0.0000 5. (1.97850) BD ( 1) C 2 - C 3 ( 49.77%) 0.7055* C 2 s( 35.55%)p 1.81( 64.33%)d 0.00( 0.12%) 0.0001 0.5961 -0.0124 -0.0001 0.0003 -0.7091 0.0386 0.0076 -0.0004 0.3717 0.0241 -0.0105 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0048 0.0066 -0.0268 0.0053 ( 50.23%) 0.7088* C 3 s( 36.21%)p 1.76( 63.68%)d 0.00( 0.11%) 0.0001 0.6016 -0.0121 -0.0004 -0.0002 0.6777 0.0034 -0.0123 0.0013 -0.4189 0.0431 0.0016 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0132 0.0039 -0.0260 0.0042 6. (1.67944) BD ( 2) C 2 - C 3 ( 51.86%) 0.7201* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0209 0.0163 0.0017 0.0000 0.0000 -0.0051 -0.0049 0.0136 0.0043 0.0000 0.0000 0.0000 0.0000 ( 48.14%) 0.6938* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0168 0.0152 0.0015 0.0000 0.0000 0.0144 0.0074 0.0013 -0.0026 0.0000 0.0000 0.0000 0.0000 7. (1.97909) BD ( 1) C 2 - H 12 ( 60.36%) 0.7769* C 2 s( 28.79%)p 2.47( 71.16%)d 0.00( 0.04%) 0.0004 -0.5362 -0.0204 -0.0003 0.0006 -0.0078 -0.0001 -0.0000 -0.0000 0.8434 0.0146 0.0008 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0160 0.0103 0.0068 0.0044 ( 39.64%) 0.6296* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 -0.0010 0.0001 -0.0207 0.0000 8. (1.97538) BD ( 1) C 3 - C 4 ( 49.38%) 0.7027* C 3 s( 35.43%)p 1.82( 64.46%)d 0.00( 0.12%) 0.0001 0.5950 -0.0137 -0.0009 0.0001 -0.0331 0.0418 -0.0047 0.0022 0.8007 -0.0204 -0.0126 0.0015 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0115 -0.0271 0.0044 ( 50.62%) 0.7115* C 4 s( 36.76%)p 1.72( 63.12%)d 0.00( 0.12%) -0.0002 0.6060 -0.0210 -0.0000 -0.0001 -0.0154 0.0332 -0.0060 0.0016 -0.7933 0.0183 0.0105 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0092 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0108 -0.0256 0.0021 9. (1.97900) BD ( 1) C 3 - H 11 ( 60.31%) 0.7766* C 3 s( 28.25%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0004 -0.5311 -0.0215 -0.0012 -0.0001 0.7328 0.0163 0.0015 -0.0013 0.4240 0.0058 0.0014 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0087 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0057 0.0069 0.0043 ( 39.69%) 0.6300* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 -0.0179 -0.0102 0.0000 10. (1.97829) BD ( 1) C 4 - C 5 ( 49.60%) 0.7042* C 4 s( 34.64%)p 1.88( 65.21%)d 0.00( 0.14%) -0.0000 0.5886 -0.0034 -0.0008 0.0015 0.6784 0.0025 -0.0135 0.0032 0.4362 -0.0384 -0.0021 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0163 0.0103 0.0000 0.0000 0.0000 0.0000 0.0141 0.0036 -0.0288 0.0033 ( 50.40%) 0.7100* C 5 s( 37.95%)p 1.63( 61.99%)d 0.00( 0.06%) 0.0000 0.6160 0.0075 -0.0017 0.0001 -0.7058 0.0083 0.0073 0.0016 -0.3483 -0.0169 0.0067 0.0003 0.0000 0.0000 0.0000 0.0000 0.0121 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0118 -0.0029 -0.0138 -0.0041 11. (1.65759) BD ( 2) C 4 - C 5 ( 54.15%) 0.7358* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 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 0.9993 0.0251 0.0185 0.0029 -0.0000 -0.0000 0.0197 0.0030 0.0007 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 ( 45.85%) 0.6771* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 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 0.9994 0.0204 0.0178 0.0065 0.0000 0.0000 -0.0104 0.0016 -0.0186 -0.0052 0.0000 -0.0000 -0.0000 -0.0000 12. (1.97811) BD ( 1) C 4 - H 10 ( 60.08%) 0.7751* C 4 s( 28.45%)p 2.51( 71.50%)d 0.00( 0.05%) 0.0003 -0.5330 -0.0201 -0.0003 0.0015 0.7329 -0.0020 0.0003 -0.0038 -0.4215 -0.0162 0.0020 0.0015 0.0000 0.0000 0.0000 0.0000 0.0090 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0074 -0.0055 0.0134 0.0012 ( 39.92%) 0.6318* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0010 -0.0009 -0.0188 0.0102 0.0000 13. (1.97335) BD ( 1) C 5 - C 6 ( 50.68%) 0.7119* C 5 s( 37.34%)p 1.68( 62.61%)d 0.00( 0.05%) -0.0000 0.6111 0.0035 -0.0005 -0.0002 0.7078 -0.0079 -0.0068 -0.0003 -0.3523 -0.0274 0.0102 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0120 0.0089 0.0000 0.0000 0.0000 0.0000 0.0110 -0.0035 -0.0106 -0.0000 ( 49.32%) 0.7023* C 6 s( 34.29%)p 1.91( 65.56%)d 0.00( 0.15%) 0.0001 0.5856 -0.0053 -0.0006 0.0016 -0.6907 -0.0025 0.0137 -0.0037 0.4206 -0.0380 -0.0009 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0167 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0158 0.0039 -0.0286 0.0037 14. (1.99429) BD ( 1) C 5 - O 8 ( 32.91%) 0.5737* C 5 s( 24.45%)p 3.08( 75.43%)d 0.00( 0.12%) -0.0001 0.4940 -0.0206 0.0031 -0.0000 0.0038 -0.0129 0.0021 -0.0036 0.8673 -0.0419 -0.0118 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0219 0.0152 -0.0214 -0.0023 ( 67.09%) 0.8191* O 8 s( 34.55%)p 1.89( 65.19%)d 0.01( 0.25%) 0.0000 0.5877 -0.0077 -0.0056 -0.0000 -0.0401 0.0003 0.0041 0.0014 -0.8063 0.0113 0.0074 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0187 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0368 -0.0026 -0.0286 -0.0010 15. (1.97740) BD ( 1) C 6 - H 7 ( 60.90%) 0.7804* C 6 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) -0.0003 0.5388 0.0216 0.0001 -0.0009 0.7210 0.0033 0.0007 -0.0029 0.4345 0.0086 -0.0018 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0091 0.0119 0.0000 0.0000 0.0000 0.0000 0.0067 0.0041 -0.0118 -0.0021 ( 39.10%) 0.6253* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0009 -0.0172 -0.0120 0.0000 16. (1.98748) BD ( 1) O 8 - H 9 ( 73.86%) 0.8594* O 8 s( 20.80%)p 3.79( 78.84%)d 0.02( 0.36%) 0.0002 -0.4561 0.0002 -0.0033 0.0003 0.8062 -0.0097 -0.0007 -0.0017 -0.3708 0.0271 -0.0037 0.0003 0.0000 0.0000 0.0000 0.0000 0.0048 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0512 -0.0015 0.0307 -0.0004 ( 26.14%) 0.5112* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0032 -0.0006 -0.0198 0.0037 0.0000 17. (1.99917) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0003 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 18. (1.99914) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0004 -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 19. (1.99917) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 -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 20. (1.99903) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 21. (1.99877) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 22. (1.99903) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 -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 23. (1.99975) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 24. (1.98086) LP ( 1) O 8 s( 44.57%)p 1.24( 55.29%)d 0.00( 0.14%) -0.0001 0.6676 0.0050 0.0015 0.0002 0.5868 0.0075 0.0008 0.0021 0.4565 0.0012 -0.0017 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0345 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0083 0.0006 0.0128 0.0000 25. (1.88291) LP ( 2) O 8 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9989 0.0161 0.0041 -0.0005 0.0000 0.0000 -0.0358 0.0017 -0.0253 0.0004 0.0000 0.0000 0.0000 0.0000 26. (0.00634) RY*( 1) C 1 s( 0.29%)p99.99( 89.32%)d36.04( 10.39%) 0.0000 -0.0213 0.0365 -0.0330 0.0030 0.0264 -0.8365 0.0542 -0.0253 -0.0185 0.4292 -0.0589 0.0346 -0.0000 -0.0000 -0.0000 -0.0000 -0.0873 0.2486 0.0000 0.0000 -0.0000 -0.0000 0.0643 -0.1704 0.0355 -0.0096 27. (0.00226) RY*( 2) C 1 s( 0.06%)p99.99( 99.06%)d14.10( 0.88%) 0.0000 0.0002 -0.0137 -0.0143 0.0153 -0.0212 -0.4525 0.0487 0.0940 -0.0427 -0.8502 0.0927 0.2022 -0.0000 -0.0000 -0.0000 -0.0000 0.0613 -0.0581 0.0000 0.0000 -0.0000 -0.0000 0.0317 -0.0166 -0.0189 0.0061 28. (0.00073) RY*( 3) C 1 s( 0.00%)p 1.00( 72.40%)d 0.38( 27.60%) -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 -0.0172 0.8089 0.2388 0.1113 -0.0000 -0.0000 0.4677 -0.0819 -0.0761 0.2115 -0.0000 0.0000 0.0000 0.0000 29. (0.00069) RY*( 4) C 1 s( 30.93%)p 0.74( 22.85%)d 1.49( 46.22%) -0.0000 0.0066 0.5539 -0.0385 0.0323 -0.0106 -0.0477 -0.2313 0.1760 0.0025 0.0735 -0.3546 0.1024 -0.0000 -0.0000 -0.0000 -0.0000 0.4557 -0.4243 0.0000 0.0000 -0.0000 -0.0000 0.0003 -0.2398 0.0996 -0.0845 30. (0.00053) RY*( 5) C 1 s( 19.73%)p 1.46( 28.74%)d 2.61( 51.54%) -0.0000 0.0059 0.4392 -0.0576 -0.0311 -0.0046 -0.1221 0.1982 0.0537 0.0053 0.0480 0.4193 -0.2283 0.0000 -0.0000 -0.0000 -0.0000 0.1894 0.0508 0.0000 0.0000 -0.0000 -0.0000 -0.4423 0.5189 0.0887 -0.0645 31. (0.00048) RY*( 6) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) -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 -0.0123 -0.0380 -0.0014 0.0012 0.0000 0.0000 0.0706 0.4301 0.7851 0.4381 -0.0000 0.0000 0.0000 0.0000 32. (0.00022) RY*( 7) C 1 s( 44.18%)p 0.32( 13.93%)d 0.95( 41.89%) -0.0000 -0.0021 0.5704 0.3309 -0.0837 -0.0198 0.1511 0.0757 0.2988 0.0055 -0.1230 -0.0675 -0.0356 -0.0000 -0.0000 -0.0000 -0.0000 -0.4379 0.3970 0.0000 0.0000 -0.0000 -0.0000 0.0881 -0.1976 -0.1332 0.0711 33. (0.00012) RY*( 8) C 1 s( 37.08%)p 0.07( 2.55%)d 1.63( 60.37%) 0.0000 -0.0192 -0.1938 0.5749 0.0476 0.0244 -0.0211 0.1285 0.0289 -0.0109 0.0475 -0.0575 0.0384 -0.0000 -0.0000 -0.0000 -0.0000 0.4957 0.1552 0.0000 0.0000 -0.0000 -0.0000 -0.2700 -0.0949 -0.4881 0.1177 34. (0.00005) RY*( 9) C 1 s( 21.94%)p 1.52( 33.38%)d 2.04( 44.68%) 35. (0.00004) RY*(10) C 1 s( 0.81%)p99.99( 84.63%)d17.92( 14.56%) 36. (0.00004) RY*(11) C 1 s( 0.00%)p 1.00( 45.07%)d 1.22( 54.93%) 37. (0.00004) RY*(12) C 1 s( 1.79%)p22.42( 40.09%)d32.50( 58.12%) 38. (0.00001) RY*(13) C 1 s( 1.56%)p26.10( 40.81%)d36.85( 57.62%) 39. (0.00001) RY*(14) C 1 s( 10.76%)p 5.51( 59.27%)d 2.78( 29.96%) 40. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 20.80%)d 3.81( 79.20%) 41. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 42. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 98.68%)d 0.01( 1.32%) 43. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 61.00%)d 0.64( 39.00%) 44. (0.00000) RY*(19) C 1 s( 1.04%)p48.82( 50.94%)d46.02( 48.02%) 45. (0.00000) RY*(20) C 1 s( 33.78%)p 0.66( 22.37%)d 1.30( 43.85%) 46. (0.00000) RY*(21) C 1 s( 95.71%)p 0.02( 1.93%)d 0.02( 2.36%) 47. (0.00000) RY*(22) C 1 s( 0.44%)p23.26( 10.30%)d99.99( 89.26%) 48. (0.00638) RY*( 1) C 2 s( 1.57%)p57.51( 90.04%)d 5.36( 8.39%) 0.0000 -0.0201 0.1199 -0.0171 0.0242 -0.0003 -0.0115 -0.0029 -0.0017 -0.0287 0.9439 -0.0854 0.0332 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0078 0.0000 0.0000 0.0000 0.0000 -0.0482 0.2830 0.0343 -0.0166 49. (0.00219) RY*( 2) C 2 s( 0.01%)p 1.00( 99.44%)d 0.01( 0.55%) 0.0000 0.0000 0.0077 0.0016 0.0002 0.0502 0.9549 -0.1525 -0.2381 0.0005 0.0110 -0.0022 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0565 -0.0483 0.0000 0.0000 0.0000 0.0000 0.0045 -0.0011 -0.0005 -0.0005 50. (0.00127) RY*( 3) C 2 s( 0.00%)p 1.00( 80.78%)d 0.24( 19.22%) 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 -0.0162 0.8742 0.1720 0.1173 0.0000 0.0000 0.0299 0.0264 -0.4073 0.1572 0.0000 0.0000 0.0000 0.0000 51. (0.00074) RY*( 4) C 2 s( 0.78%)p64.46( 50.59%)d61.97( 48.63%) -0.0000 0.0009 0.0885 -0.0021 0.0023 -0.0048 0.0156 -0.6533 0.2805 0.0020 -0.0011 -0.0061 -0.0117 -0.0000 -0.0000 -0.0000 -0.0000 -0.3465 0.5997 -0.0000 -0.0000 -0.0000 -0.0000 0.0619 -0.0521 0.0062 -0.0075 52. (0.00063) RY*( 5) C 2 s( 45.61%)p 0.06( 2.71%)d 1.13( 51.68%) -0.0000 0.0065 0.6712 -0.0739 0.0092 -0.0007 -0.0170 0.0648 -0.0425 0.0118 0.0559 0.0133 -0.1316 -0.0000 -0.0000 -0.0000 -0.0000 0.0538 -0.0752 -0.0000 -0.0000 -0.0000 -0.0000 0.6123 -0.3571 0.0430 -0.0631 53. (0.00033) RY*( 6) C 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 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 0.0070 -0.0212 0.0015 -0.0066 0.0000 0.0000 0.7057 0.7065 0.0455 -0.0131 0.0000 0.0000 0.0000 0.0000 54. (0.00020) RY*( 7) C 2 s( 55.54%)p 0.23( 12.52%)d 0.58( 31.94%) -0.0000 -0.0001 0.5665 0.4836 -0.0244 0.0003 0.0086 0.0280 0.0253 0.0179 -0.2248 -0.1857 -0.1957 0.0000 0.0000 0.0000 0.0000 0.0042 0.0057 0.0000 0.0000 0.0000 0.0000 -0.2985 0.4713 -0.0896 0.0120 55. (0.00012) RY*( 8) C 2 s( 30.05%)p 0.12( 3.58%)d 2.21( 66.36%) 0.0000 -0.0246 -0.2834 0.4625 0.0759 0.0004 0.0072 0.0029 0.0362 -0.0299 0.0468 -0.1263 0.1241 0.0000 0.0000 0.0000 0.0000 0.0234 0.0084 0.0000 0.0000 0.0000 0.0000 0.5126 0.0996 -0.5930 0.1967 56. (0.00005) RY*( 9) C 2 s( 0.24%)p99.99( 75.71%)d99.99( 24.06%) 57. (0.00004) RY*(10) C 2 s( 17.81%)p 3.53( 62.95%)d 1.08( 19.24%) 58. (0.00004) RY*(11) C 2 s( 32.03%)p 0.91( 29.12%)d 1.21( 38.85%) 59. (0.00001) RY*(12) C 2 s( 0.32%)p74.51( 23.85%)d99.99( 75.83%) 60. (0.00000) RY*(13) C 2 s( 25.54%)p 0.30( 7.64%)d 2.62( 66.82%) 61. (0.00000) RY*(14) C 2 s( 80.12%)p 0.23( 18.31%)d 0.02( 1.57%) 62. (0.00000) RY*(15) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00000) RY*(16) C 2 s( 9.12%)p 7.60( 69.35%)d 2.36( 21.53%) 64. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 17.14%)d 4.83( 82.86%) 65. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 2.06%)d47.58( 97.94%) 66. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 67. (0.00001) RY*(20) C 2 s( 0.18%)p99.99( 49.13%)d99.99( 50.69%) 68. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 69. (0.00000) RY*(22) C 2 s( 1.20%)p 4.37( 5.24%)d78.12( 93.57%) 70. (0.00649) RY*( 1) C 3 s( 0.46%)p99.99( 90.30%)d20.05( 9.24%) 0.0000 -0.0215 0.0469 -0.0437 0.0058 -0.0263 0.8446 -0.0400 0.0200 -0.0205 0.4255 -0.0641 0.0377 0.0000 0.0000 0.0000 0.0000 0.0826 -0.2454 0.0000 0.0000 0.0000 0.0000 0.0467 -0.1509 0.0193 0.0004 71. (0.00233) RY*( 2) C 3 s( 0.54%)p99.99( 98.85%)d 1.14( 0.61%) 0.0000 -0.0004 0.0706 -0.0154 -0.0113 -0.0206 -0.4434 0.0632 0.0885 0.0437 0.8552 -0.1140 -0.1830 0.0000 0.0000 0.0000 0.0000 0.0395 -0.0379 0.0000 0.0000 0.0000 0.0000 -0.0501 0.0205 0.0129 -0.0014 72. (0.00080) RY*( 3) C 3 s( 0.00%)p 1.00( 72.25%)d 0.38( 27.75%) 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 -0.0105 0.8117 0.2292 0.1045 0.0000 0.0000 -0.4739 0.0878 -0.0888 0.1933 0.0000 0.0000 0.0000 0.0000 73. (0.00071) RY*( 4) C 3 s( 54.71%)p 0.11( 6.04%)d 0.72( 39.26%) -0.0000 0.0079 0.7350 -0.0813 0.0133 0.0138 0.1117 0.0884 -0.1829 0.0038 0.0143 -0.0786 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.4652 0.3085 0.0000 0.0000 0.0000 0.0000 -0.2520 0.0750 0.0834 -0.0700 74. (0.00057) RY*( 5) C 3 s( 1.90%)p19.14( 36.30%)d32.59( 61.80%) -0.0000 0.0015 -0.0383 0.1286 0.0309 0.0033 -0.0779 0.2602 -0.0894 -0.0011 -0.0078 -0.4809 0.2233 -0.0000 -0.0000 -0.0000 -0.0000 -0.0962 0.2271 -0.0000 -0.0000 -0.0000 -0.0000 0.4198 -0.6131 0.0538 -0.0458 75. (0.00047) RY*( 6) C 3 s( 0.00%)p 1.00( 1.09%)d91.08( 98.91%) 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 0.0062 -0.0884 0.0540 -0.0095 0.0000 0.0000 -0.1500 -0.4119 0.7538 0.4783 0.0000 0.0000 0.0000 0.0000 76. (0.00019) RY*( 7) C 3 s( 37.77%)p 0.39( 14.89%)d 1.25( 47.34%) -0.0000 -0.0062 0.5239 0.3053 -0.0998 0.0164 -0.1457 -0.1161 -0.3031 0.0061 -0.1214 -0.0776 -0.0353 0.0000 0.0000 0.0000 0.0000 0.4313 -0.4436 0.0000 0.0000 0.0000 0.0000 0.0687 -0.1257 -0.2305 0.1304 77. (0.00013) RY*( 8) C 3 s( 6.69%)p 2.40( 16.03%)d11.55( 77.28%) -0.0000 0.0296 0.1270 0.2233 -0.0085 0.0161 0.0081 0.0607 0.0045 0.0165 -0.0405 0.2545 -0.2993 0.0000 0.0000 0.0000 0.0000 0.1406 -0.0335 0.0000 0.0000 0.0000 0.0000 0.2922 0.0118 0.7248 -0.3755 78. (0.00011) RY*( 9) C 3 s( 61.27%)p 0.05( 3.17%)d 0.58( 35.56%) 0.0000 -0.0056 -0.1902 0.7569 0.0597 -0.0196 0.0275 -0.1059 -0.0049 -0.0040 0.0547 0.0825 -0.0973 0.0000 0.0000 0.0000 0.0000 -0.5214 -0.1753 0.0000 0.0000 0.0000 0.0000 -0.1347 -0.0572 -0.1538 -0.0892 79. (0.00009) RY*(10) C 3 s( 0.00%)p 1.00( 27.42%)d 2.65( 72.58%) 80. (0.00004) RY*(11) C 3 s( 0.17%)p99.99( 91.47%)d48.05( 8.35%) 81. (0.00004) RY*(12) C 3 s( 4.79%)p11.20( 53.67%)d 8.67( 41.54%) 82. (0.00001) RY*(13) C 3 s( 5.59%)p 5.65( 31.62%)d11.22( 62.78%) 83. (0.00000) RY*(14) C 3 s( 20.37%)p 0.45( 9.18%)d 3.46( 70.45%) 84. (0.00001) RY*(15) C 3 s( 12.71%)p 5.95( 75.59%)d 0.92( 11.70%) 85. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 1.40%)d70.59( 98.60%) 86. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 83.87%)d 0.19( 16.13%) 87. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 97.39%)d 0.03( 2.61%) 88. (0.00000) RY*(19) C 3 s( 2.31%)p25.09( 57.94%)d17.21( 39.75%) 89. (0.00000) RY*(20) C 3 s( 89.88%)p 0.10( 8.73%)d 0.02( 1.38%) 90. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 16.62%)d 5.02( 83.38%) 91. (0.00000) RY*(22) C 3 s( 0.95%)p 6.72( 6.36%)d97.86( 92.69%) 92. (0.00588) RY*( 1) C 4 s( 0.07%)p99.99( 86.59%)d99.99( 13.34%) -0.0000 -0.0153 -0.0054 0.0172 0.0109 -0.0302 0.5700 -0.0845 0.0417 -0.0026 -0.7267 -0.0236 0.0499 0.0000 -0.0000 -0.0000 -0.0000 -0.1686 0.2824 0.0000 0.0000 0.0000 -0.0000 0.0970 -0.1196 0.0375 -0.0093 93. (0.00281) RY*( 2) C 4 s( 1.11%)p87.53( 97.17%)d 1.55( 1.72%) -0.0000 -0.0137 0.1018 -0.0207 0.0106 0.0222 0.7325 -0.1837 0.0037 0.0291 0.6098 -0.1433 -0.0884 -0.0000 -0.0000 -0.0000 -0.0000 0.0488 0.0887 -0.0000 -0.0000 -0.0000 0.0000 -0.0467 0.0211 0.0601 -0.0264 94. (0.00112) RY*( 3) C 4 s( 61.54%)p 0.10( 6.27%)d 0.52( 32.19%) 0.0000 0.0044 0.7835 0.0017 0.0393 0.0024 0.0524 0.0372 0.0013 -0.0257 -0.2004 -0.0301 0.1298 0.0000 0.0000 0.0000 0.0000 0.4506 -0.2117 0.0000 0.0000 0.0000 -0.0000 -0.1945 0.1858 0.0205 -0.0355 95. (0.00100) RY*( 4) C 4 s( 0.00%)p 1.00( 76.39%)d 0.31( 23.61%) 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 -0.0197 0.8389 0.2345 0.0681 0.0000 0.0000 -0.3342 0.1389 0.3208 -0.0469 0.0000 0.0000 0.0000 -0.0000 96. (0.00043) RY*( 5) C 4 s( 0.00%)p 1.00( 4.89%)d19.43( 95.11%) 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 -0.0158 0.1534 -0.0944 0.1275 0.0000 0.0000 0.6628 0.0688 0.3879 0.5971 0.0000 0.0000 0.0000 -0.0000 97. (0.00029) RY*( 6) C 4 s( 20.02%)p 1.76( 35.25%)d 2.23( 44.73%) 0.0000 0.0043 0.3706 0.2494 0.0241 0.0073 -0.2572 -0.2213 0.0132 -0.0226 0.0736 -0.4809 0.0020 0.0000 0.0000 0.0000 0.0000 -0.4131 0.3667 0.0000 0.0000 0.0000 -0.0000 0.2718 0.2565 -0.0460 0.0198 98. (0.00026) RY*( 7) C 4 s( 4.56%)p13.89( 63.37%)d 7.03( 32.07%) 0.0000 0.0164 0.1809 -0.1097 0.0243 0.0134 0.0573 0.3333 -0.4407 -0.0090 -0.0471 -0.0395 -0.5666 -0.0000 -0.0000 -0.0000 -0.0000 -0.1909 -0.2590 -0.0000 -0.0000 -0.0000 0.0000 0.3218 -0.0605 0.3140 -0.1065 99. (0.00019) RY*( 8) C 4 s( 0.00%)p 1.00( 47.76%)d 1.09( 52.24%) -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 0.0021 -0.4507 0.5029 -0.1465 -0.0000 -0.0000 -0.0514 0.2763 0.6446 -0.1669 -0.0000 -0.0000 -0.0000 0.0000 100. (0.00014) RY*( 9) C 4 s( 40.96%)p 0.77( 31.50%)d 0.67( 27.55%) 0.0000 -0.0014 -0.3002 0.5650 0.0151 -0.0188 0.0101 -0.0327 -0.3820 -0.0029 -0.0925 -0.3867 -0.0972 0.0000 0.0000 0.0000 0.0000 0.5094 0.0238 0.0000 0.0000 0.0000 -0.0000 0.0052 -0.0404 -0.0830 -0.0828 101. (0.00007) RY*(10) C 4 s( 12.67%)p 4.84( 61.28%)d 2.06( 26.05%) 102. (0.00004) RY*(11) C 4 s( 3.39%)p15.13( 51.25%)d13.40( 45.37%) 103. (0.00004) RY*(12) C 4 s( 3.77%)p 3.57( 13.47%)d21.93( 82.76%) 104. (0.00000) RY*(13) C 4 s( 91.06%)p 0.04( 4.04%)d 0.05( 4.90%) 105. (0.00001) RY*(14) C 4 s( 2.80%)p12.02( 33.70%)d22.65( 63.50%) 106. (0.00001) RY*(15) C 4 s( 9.16%)p 3.07( 28.13%)d 6.84( 62.71%) 107. (0.00001) RY*(16) C 4 s( 0.22%)p99.99( 40.33%)d99.99( 59.44%) 108. (0.00000) RY*(17) C 4 s( 48.66%)p 0.96( 46.72%)d 0.09( 4.62%) 109. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 4.64%)d20.56( 95.36%) 110. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 40.48%)d 1.47( 59.52%) 111. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 98.12%)d 0.02( 1.88%) 112. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 27.75%)d 2.60( 72.25%) 113. (0.00000) RY*(22) C 4 s( 0.16%)p 6.85( 1.09%)d99.99( 98.75%) 114. (0.00702) RY*( 1) C 5 s( 1.79%)p53.87( 96.46%)d 0.98( 1.75%) -0.0000 0.0412 0.1266 -0.0070 -0.0113 0.0124 0.5576 -0.0686 -0.0079 0.0228 0.8036 0.0117 -0.0483 0.0000 0.0000 0.0000 0.0000 0.0384 0.0492 -0.0000 0.0000 -0.0000 -0.0000 -0.0662 0.0816 -0.0436 -0.0258 115. (0.00313) RY*( 2) C 5 s( 2.85%)p27.85( 79.41%)d 6.22( 17.74%) 0.0000 -0.0119 0.1590 0.0550 -0.0080 0.0002 0.7182 -0.1437 -0.0612 0.0114 -0.4880 0.1156 -0.0472 -0.0000 -0.0000 -0.0000 -0.0000 -0.0681 0.0529 0.0000 -0.0000 0.0000 0.0000 0.0703 -0.2749 0.2177 0.2049 116. (0.00173) RY*( 3) C 5 s( 24.65%)p 1.20( 29.46%)d 1.86( 45.88%) 0.0000 0.0143 0.4878 0.0851 0.0332 0.0121 -0.1927 0.4464 -0.0517 0.0190 0.1438 0.1555 -0.1011 -0.0000 -0.0000 -0.0000 -0.0000 0.3378 -0.3016 0.0000 -0.0000 0.0000 0.0000 0.0039 -0.3067 0.2711 0.2936 117. (0.00140) RY*( 4) C 5 s( 0.00%)p 1.00( 14.50%)d 5.90( 85.50%) 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 0.0070 0.1699 0.3302 0.0837 -0.0000 -0.0000 -0.0277 -0.1392 0.9137 -0.0046 0.0000 -0.0000 -0.0000 -0.0000 118. (0.00111) RY*( 5) C 5 s( 1.45%)p32.43( 47.08%)d35.45( 51.47%) -0.0000 0.0157 0.0823 0.0610 -0.0614 -0.0154 -0.3006 -0.4226 0.3409 0.0155 0.1681 0.2072 -0.1180 -0.0000 -0.0000 -0.0000 -0.0000 -0.0569 0.5547 0.0000 -0.0000 0.0000 0.0000 -0.0500 -0.3215 0.2319 0.2101 119. (0.00072) RY*( 6) C 5 s( 21.16%)p 0.34( 7.20%)d 3.39( 71.64%) -0.0000 0.0020 0.4592 0.0022 0.0273 -0.0033 -0.0502 -0.1101 0.0795 0.0094 -0.0581 -0.2095 0.0605 -0.0000 -0.0000 -0.0000 -0.0000 -0.0602 0.1241 0.0000 -0.0000 0.0000 0.0000 0.4207 0.6527 0.1765 0.2514 120. (0.00048) RY*( 7) C 5 s( 0.00%)p 1.00( 1.05%)d94.46( 98.95%) 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 0.0066 0.0942 0.0259 0.0298 -0.0000 -0.0000 0.9386 -0.3242 -0.0507 -0.0288 0.0000 -0.0000 -0.0000 -0.0000 121. (0.00030) RY*( 8) C 5 s( 0.00%)p 1.00( 77.09%)d 0.30( 22.91%) -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 -0.0218 0.8583 0.0717 0.1693 -0.0000 -0.0000 -0.0497 0.1171 -0.1824 0.4238 -0.0000 0.0000 0.0000 0.0000 122. (0.00028) RY*( 9) C 5 s( 3.86%)p 1.32( 5.10%)d23.58( 91.04%) 0.0000 -0.0117 0.1731 -0.0902 0.0188 0.0096 0.0787 -0.0311 -0.0013 -0.0027 -0.1824 -0.0170 0.1010 -0.0000 -0.0000 -0.0000 -0.0000 0.7876 0.3918 0.0000 -0.0000 0.0000 0.0000 -0.1595 0.0957 -0.2330 -0.2181 123. (0.00016) RY*(10) C 5 s( 52.40%)p 0.18( 9.63%)d 0.72( 37.97%) 0.0000 -0.0127 0.5941 -0.3737 -0.1768 -0.0039 -0.0462 -0.0471 0.1010 0.0059 -0.0949 0.2696 -0.0031 -0.0000 0.0000 0.0000 0.0000 -0.3593 -0.0868 -0.0000 0.0000 -0.0000 -0.0000 -0.2304 -0.0213 -0.3096 -0.3060 124. (0.00011) RY*(11) C 5 s( 29.75%)p 0.62( 18.57%)d 1.74( 51.68%) 0.0000 -0.0103 0.0482 0.5140 -0.1757 0.0008 -0.0054 0.0437 0.0052 0.0210 0.0409 0.3722 0.2076 -0.0000 -0.0000 -0.0000 -0.0000 -0.0015 0.0383 0.0000 -0.0000 0.0000 0.0000 0.5745 -0.1261 -0.3689 -0.1824 125. (0.00006) RY*(12) C 5 s( 23.31%)p 2.41( 56.13%)d 0.88( 20.57%) 126. (0.00003) RY*(13) C 5 s( 16.58%)p 2.43( 40.34%)d 2.60( 43.08%) 127. (0.00002) RY*(14) C 5 s( 2.90%)p23.38( 67.72%)d10.14( 29.38%) 128. (0.00000) RY*(15) C 5 s( 94.36%)p 0.02( 2.11%)d 0.04( 3.53%) 129. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 130. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 89.92%)d 0.11( 10.08%) 131. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 17.70%)d 4.65( 82.30%) 132. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 133. (0.00000) RY*(20) C 5 s( 15.56%)p 4.75( 73.96%)d 0.67( 10.48%) 134. (0.00000) RY*(21) C 5 s( 1.23%)p53.89( 66.09%)d26.65( 32.68%) 135. (0.00000) RY*(22) C 5 s( 8.41%)p 0.08( 0.70%)d10.81( 90.89%) 136. (0.00613) RY*( 1) C 6 s( 0.04%)p99.99( 90.19%)d99.99( 9.77%) -0.0000 0.0178 -0.0034 0.0012 -0.0081 -0.0273 0.6403 -0.0946 0.0540 -0.0010 0.6904 0.0116 -0.0507 -0.0000 -0.0000 -0.0000 -0.0000 -0.1076 0.2542 0.0000 -0.0000 0.0000 0.0000 -0.0689 0.1139 -0.0575 0.0212 137. (0.00277) RY*( 2) C 6 s( 0.24%)p99.99( 97.96%)d 7.38( 1.79%) -0.0000 -0.0098 0.0437 0.0134 0.0157 -0.0198 -0.6767 0.1230 0.0095 0.0358 0.6821 -0.1587 -0.1203 0.0000 0.0000 0.0000 0.0000 0.0427 -0.1151 -0.0000 0.0000 -0.0000 -0.0000 -0.0053 0.0412 0.0322 -0.0098 138. (0.00102) RY*( 3) C 6 s( 0.00%)p 1.00( 91.98%)d 0.09( 8.02%) 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 -0.0175 0.9344 0.1832 0.1132 0.0000 -0.0000 0.1800 -0.0676 0.2022 0.0483 -0.0000 0.0000 -0.0000 -0.0000 139. (0.00097) RY*( 4) C 6 s( 55.50%)p 0.08( 4.52%)d 0.72( 39.98%) -0.0000 0.0034 0.7441 0.0161 0.0321 -0.0067 -0.1255 -0.0323 0.0390 -0.0203 -0.0943 -0.0481 0.1232 0.0000 0.0000 0.0000 0.0000 -0.5143 0.2573 -0.0000 0.0000 -0.0000 -0.0000 -0.2009 0.1576 0.0305 -0.0552 140. (0.00044) RY*( 5) C 6 s( 13.59%)p 3.45( 46.87%)d 2.91( 39.54%) -0.0000 -0.0033 0.3613 0.0673 -0.0293 0.0011 0.2310 0.2235 -0.0445 -0.0255 0.0197 -0.5501 0.2445 -0.0000 -0.0000 -0.0000 -0.0000 0.2200 -0.3713 0.0000 -0.0000 0.0000 0.0000 0.3427 0.0487 -0.2547 0.1560 141. (0.00038) RY*( 6) C 6 s( 0.00%)p 1.00( 2.03%)d48.35( 97.97%) -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 0.0034 -0.0515 0.0716 -0.1117 -0.0000 0.0000 0.7167 0.0418 -0.2355 -0.6395 0.0000 -0.0000 0.0000 0.0000 142. (0.00023) RY*( 7) C 6 s( 4.86%)p10.28( 50.01%)d 9.28( 45.13%) -0.0000 -0.0105 -0.0865 0.1943 0.0576 0.0050 0.0128 0.1695 -0.4917 0.0145 0.0601 0.2808 0.3830 0.0000 0.0000 0.0000 0.0000 0.0168 -0.2791 -0.0000 0.0000 -0.0000 -0.0000 -0.4762 0.3241 -0.1990 0.0414 143. (0.00020) RY*( 8) C 6 s( 0.00%)p 1.00( 15.12%)d 5.61( 84.88%) -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 0.0148 -0.2858 0.2424 -0.1030 -0.0000 0.0000 0.2656 -0.4379 0.7638 0.0560 0.0000 -0.0000 0.0000 0.0000 144. (0.00011) RY*( 9) C 6 s( 42.58%)p 0.46( 19.71%)d 0.89( 37.72%) 0.0000 -0.0098 -0.4031 0.5127 0.0166 0.0239 -0.0007 0.1504 0.1677 0.0013 -0.0810 -0.3536 -0.1191 0.0000 0.0000 0.0000 0.0000 -0.5652 -0.0588 -0.0000 0.0000 -0.0000 -0.0000 -0.0693 -0.0326 -0.2170 -0.0355 145. (0.00009) RY*(10) C 6 s( 30.44%)p 0.54( 16.58%)d 1.74( 52.98%) 146. (0.00004) RY*(11) C 6 s( 0.91%)p59.51( 54.20%)d49.29( 44.89%) 147. (0.00004) RY*(12) C 6 s( 6.71%)p 6.95( 46.67%)d 6.95( 46.62%) 148. (0.00000) RY*(13) C 6 s( 94.60%)p 0.04( 4.09%)d 0.01( 1.30%) 149. (0.00001) RY*(14) C 6 s( 19.31%)p 2.82( 54.39%)d 1.36( 26.30%) 150. (0.00001) RY*(15) C 6 s( 8.92%)p 6.31( 56.28%)d 3.90( 34.80%) 151. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 18.52%)d 4.40( 81.48%) 152. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 72.38%)d 0.38( 27.62%) 153. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 1.54%)d63.96( 98.46%) 154. (0.00001) RY*(19) C 6 s( 15.22%)p 2.19( 33.35%)d 3.38( 51.42%) 155. (0.00001) RY*(20) C 6 s( 5.27%)p 4.58( 24.17%)d13.38( 70.56%) 156. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 98.46%)d 0.02( 1.54%) 157. (0.00000) RY*(22) C 6 s( 1.92%)p 0.62( 1.19%)d50.53( 96.90%) 158. (0.00077) RY*( 1) H 7 s( 99.93%)p 0.00( 0.07%) -0.0010 0.9996 0.0014 -0.0124 0.0233 0.0000 159. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 160. (0.00016) RY*( 3) H 7 s( 86.54%)p 0.16( 13.46%) 0.0068 -0.0024 0.9303 0.3028 0.2071 0.0000 161. (0.00004) RY*( 4) H 7 s( 3.94%)p24.36( 96.06%) 162. (0.00004) RY*( 5) H 7 s( 9.63%)p 9.39( 90.37%) 163. (0.00226) RY*( 1) O 8 s( 1.32%)p72.76( 96.30%)d 1.79( 2.37%) -0.0000 0.0077 -0.0313 0.1104 0.0008 -0.0016 -0.9758 0.0059 0.0576 0.0031 -0.0720 0.0439 -0.0200 -0.0000 -0.0000 -0.0000 -0.0000 -0.0616 -0.1405 -0.0000 -0.0000 -0.0000 -0.0000 -0.0018 0.0043 -0.0047 -0.0126 164. (0.00176) RY*( 2) O 8 s( 0.00%)p 1.00( 92.59%)d 0.08( 7.41%) 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 -0.0115 0.9543 -0.1124 0.0492 0.0000 0.0000 -0.0703 0.0106 0.2351 0.1171 0.0000 0.0000 0.0000 0.0000 165. (0.00033) RY*( 3) O 8 s( 1.27%)p43.12( 54.60%)d34.86( 44.13%) 0.0000 -0.0144 0.1047 -0.0302 -0.0242 -0.0227 -0.0127 0.0217 -0.0468 0.0191 0.5901 0.4405 -0.0053 0.0000 0.0000 0.0000 0.0000 -0.4502 0.0678 0.0000 0.0000 0.0000 0.0000 -0.3285 0.0257 -0.3508 0.0489 166. (0.00023) RY*( 4) O 8 s( 3.93%)p 5.40( 21.25%)d19.03( 74.82%) -0.0000 -0.0090 -0.1098 0.1649 0.0034 -0.0129 0.0667 0.0774 -0.0992 -0.0383 -0.4138 -0.1167 0.0755 -0.0000 -0.0000 -0.0000 -0.0000 -0.8146 0.1760 -0.0000 -0.0000 -0.0000 -0.0000 -0.0118 0.0663 0.2086 -0.0752 167. (0.00017) RY*( 5) O 8 s( 68.42%)p 0.10( 6.61%)d 0.36( 24.97%) 0.0000 -0.0049 0.6626 -0.4950 -0.0044 0.0236 -0.0488 -0.0914 -0.0421 -0.0272 -0.1945 0.0579 -0.1055 0.0000 0.0000 0.0000 0.0000 -0.1781 -0.0123 0.0000 0.0000 0.0000 0.0000 0.4241 -0.0555 -0.1853 0.0224 168. (0.00008) RY*( 6) O 8 s( 0.00%)p 1.00( 1.03%)d95.91( 98.97%) 169. (0.00005) RY*( 7) O 8 s( 7.62%)p10.63( 80.99%)d 1.50( 11.39%) 170. (0.00002) RY*( 8) O 8 s( 12.51%)p 5.79( 72.39%)d 1.21( 15.10%) 171. (0.00000) RY*( 9) O 8 s( 0.23%)p99.99( 96.50%)d14.26( 3.27%) 172. (0.00000) RY*(10) O 8 s( 0.27%)p99.99( 97.60%)d 8.04( 2.14%) 173. (0.00001) RY*(11) O 8 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 174. (0.00001) RY*(12) O 8 s( 3.80%)p 5.79( 22.01%)d19.51( 74.19%) 175. (0.00000) RY*(13) O 8 s( 99.85%)p 0.00( 0.12%)d 0.00( 0.02%) 176. (0.00000) RY*(14) O 8 s( 0.03%)p92.95( 2.72%)d99.99( 97.25%) 177. (0.00000) RY*(15) O 8 s( 95.38%)p 0.04( 3.56%)d 0.01( 1.07%) 178. (0.00000) RY*(16) O 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 179. (0.00000) RY*(17) O 8 s( 0.00%)p 1.00( 5.54%)d17.05( 94.46%) 180. (0.00000) RY*(18) O 8 s( 0.00%)p 1.00( 1.41%)d70.00( 98.59%) 181. (0.00000) RY*(19) O 8 s( 5.39%)p 8.38( 45.17%)d 9.18( 49.44%) 182. (0.00000) RY*(20) O 8 s( 0.06%)p 4.87( 0.29%)d99.99( 99.65%) 183. (0.00000) RY*(21) O 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 184. (0.00000) RY*(22) O 8 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 185. (0.00077) RY*( 1) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 186. (0.00074) RY*( 2) H 9 s( 77.16%)p 0.30( 22.84%) -0.0052 0.8778 0.0311 0.0303 -0.4770 0.0000 187. (0.00048) RY*( 3) H 9 s( 89.37%)p 0.12( 10.63%) 0.0050 -0.1017 0.9399 -0.2922 -0.1446 0.0000 188. (0.00025) RY*( 4) H 9 s( 25.17%)p 2.97( 74.83%) -0.0029 0.4374 0.2458 0.2250 0.8353 0.0000 189. (0.00001) RY*( 5) H 9 s( 8.34%)p10.99( 91.66%) 190. (0.00099) RY*( 1) H 10 s(100.00%)p 0.00( 0.00%) -0.0010 1.0000 0.0009 -0.0000 -0.0002 0.0000 191. (0.00024) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 192. (0.00016) RY*( 3) H 10 s( 87.84%)p 0.14( 12.16%) 0.0066 -0.0008 0.9372 -0.2980 0.1812 0.0000 193. (0.00004) RY*( 4) H 10 s( 2.99%)p32.47( 97.01%) 194. (0.00004) RY*( 5) H 10 s( 9.22%)p 9.84( 90.78%) 195. (0.00057) RY*( 1) H 11 s( 98.45%)p 0.02( 1.55%) 0.0029 0.9922 0.0073 -0.0854 -0.0904 0.0000 196. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 197. (0.00016) RY*( 3) H 11 s( 93.69%)p 0.07( 6.31%) 0.0042 -0.0355 0.9673 -0.2348 -0.0894 0.0000 198. (0.00004) RY*( 4) H 11 s( 1.54%)p63.96( 98.46%) 199. (0.00004) RY*( 5) H 11 s( 6.36%)p14.72( 93.64%) 200. (0.00048) RY*( 1) H 12 s( 96.86%)p 0.03( 3.14%) 0.0038 0.9841 0.0114 0.0027 -0.1773 0.0000 201. (0.00021) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 202. (0.00015) RY*( 3) H 12 s( 96.94%)p 0.03( 3.06%) 0.0027 -0.0429 0.9836 0.0057 -0.1749 0.0000 203. (0.00005) RY*( 4) H 12 s( 0.01%)p 1.00( 99.99%) 204. (0.00003) RY*( 5) H 12 s( 6.24%)p15.02( 93.76%) 205. (0.00055) RY*( 1) H 13 s( 98.41%)p 0.02( 1.59%) 0.0031 0.9920 0.0081 0.1026 -0.0737 0.0000 206. (0.00020) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 207. (0.00016) RY*( 3) H 13 s( 94.00%)p 0.06( 6.00%) 0.0041 -0.0384 0.9688 0.2253 -0.0960 0.0000 208. (0.00005) RY*( 4) H 13 s( 1.38%)p71.26( 98.62%) 209. (0.00004) RY*( 5) H 13 s( 6.25%)p15.00( 93.75%) 210. (0.01606) BD*( 1) C 1 - C 2 ( 49.88%) 0.7063* C 1 s( 36.07%)p 1.77( 63.81%)d 0.00( 0.11%) -0.0000 -0.6005 0.0131 -0.0006 0.0004 0.6710 0.0037 -0.0125 0.0010 0.4312 -0.0430 -0.0019 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0120 -0.0100 -0.0000 -0.0000 -0.0000 -0.0000 -0.0133 -0.0031 0.0257 -0.0043 ( 50.12%) -0.7079* C 2 s( 35.54%)p 1.81( 64.35%)d 0.00( 0.12%) -0.0001 -0.5960 0.0121 0.0003 -0.0003 -0.7023 0.0391 0.0075 -0.0002 -0.3847 -0.0240 0.0106 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0175 -0.0085 -0.0000 -0.0000 -0.0000 -0.0000 -0.0041 -0.0063 0.0268 -0.0054 211. (0.01384) BD*( 1) C 1 - C 6 ( 50.41%) 0.7100* C 1 s( 35.59%)p 1.81( 64.29%)d 0.00( 0.12%) 0.0001 0.5965 -0.0112 -0.0013 0.0003 0.0195 -0.0408 0.0051 -0.0022 0.8002 -0.0198 -0.0129 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0111 -0.0267 0.0045 ( 49.59%) -0.7042* C 6 s( 36.50%)p 1.74( 63.38%)d 0.00( 0.11%) -0.0001 0.6038 -0.0215 0.0004 -0.0005 0.0279 -0.0366 0.0051 -0.0017 -0.7945 0.0186 0.0114 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0106 -0.0253 0.0026 212. (0.33503) BD*( 2) C 1 - C 6 ( 52.19%) 0.7224* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0209 0.0177 0.0024 0.0000 0.0000 -0.0100 -0.0001 0.0139 0.0067 0.0000 -0.0000 -0.0000 -0.0000 ( 47.81%) -0.6914* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -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 0.9994 0.0207 0.0177 0.0016 -0.0000 0.0000 -0.0147 0.0008 -0.0110 -0.0070 0.0000 -0.0000 0.0000 0.0000 213. (0.01361) BD*( 1) C 1 - H 13 ( 39.68%) 0.6299* C 1 s( 28.21%)p 2.54( 71.74%)d 0.00( 0.05%) 0.0004 -0.5307 -0.0207 -0.0004 -0.0001 -0.7394 -0.0151 -0.0015 0.0014 0.4128 0.0062 0.0015 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 0.0084 -0.0000 -0.0000 -0.0000 -0.0000 -0.0078 -0.0060 0.0072 0.0041 ( 60.32%) -0.7766* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0009 0.0181 -0.0098 -0.0000 214. (0.01583) BD*( 1) C 2 - C 3 ( 50.23%) 0.7088* C 2 s( 35.55%)p 1.81( 64.33%)d 0.00( 0.12%) 0.0001 0.5961 -0.0124 -0.0001 0.0003 -0.7091 0.0386 0.0076 -0.0004 0.3717 0.0241 -0.0105 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0048 0.0066 -0.0268 0.0053 ( 49.77%) -0.7055* C 3 s( 36.21%)p 1.76( 63.68%)d 0.00( 0.11%) 0.0001 0.6016 -0.0121 -0.0004 -0.0002 0.6777 0.0034 -0.0123 0.0013 -0.4189 0.0431 0.0016 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0132 0.0039 -0.0260 0.0042 215. (0.34670) BD*( 2) C 2 - C 3 ( 48.14%) 0.6938* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0209 -0.0163 -0.0017 -0.0000 -0.0000 0.0051 0.0049 -0.0136 -0.0043 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.86%) -0.7201* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0168 -0.0152 -0.0015 -0.0000 -0.0000 -0.0144 -0.0074 -0.0013 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 216. (0.01383) BD*( 1) C 2 - H 12 ( 39.64%) 0.6296* C 2 s( 28.79%)p 2.47( 71.16%)d 0.00( 0.04%) -0.0004 0.5362 0.0204 0.0003 -0.0006 0.0078 0.0001 0.0000 0.0000 -0.8434 -0.0146 -0.0008 0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0160 -0.0103 -0.0068 -0.0044 ( 60.36%) -0.7769* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0010 -0.0001 0.0207 -0.0000 217. (0.01541) BD*( 1) C 3 - C 4 ( 50.62%) 0.7115* C 3 s( 35.43%)p 1.82( 64.46%)d 0.00( 0.12%) 0.0001 0.5950 -0.0137 -0.0009 0.0001 -0.0331 0.0418 -0.0047 0.0022 0.8007 -0.0204 -0.0126 0.0015 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0115 -0.0271 0.0044 ( 49.38%) -0.7027* C 4 s( 36.76%)p 1.72( 63.12%)d 0.00( 0.12%) -0.0002 0.6060 -0.0210 -0.0000 -0.0001 -0.0154 0.0332 -0.0060 0.0016 -0.7933 0.0183 0.0105 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0092 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0108 -0.0256 0.0021 218. (0.01360) BD*( 1) C 3 - H 11 ( 39.69%) 0.6300* C 3 s( 28.25%)p 2.54( 71.71%)d 0.00( 0.05%) -0.0004 0.5311 0.0215 0.0012 0.0001 -0.7328 -0.0163 -0.0015 0.0013 -0.4240 -0.0058 -0.0014 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0148 0.0087 -0.0000 -0.0000 -0.0000 -0.0000 0.0077 0.0057 -0.0069 -0.0043 ( 60.31%) -0.7766* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 0.0179 0.0102 -0.0000 219. (0.02739) BD*( 1) C 4 - C 5 ( 50.40%) 0.7100* C 4 s( 34.64%)p 1.88( 65.21%)d 0.00( 0.14%) -0.0000 0.5886 -0.0034 -0.0008 0.0015 0.6784 0.0025 -0.0135 0.0032 0.4362 -0.0384 -0.0021 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0163 0.0103 0.0000 0.0000 0.0000 0.0000 0.0141 0.0036 -0.0288 0.0033 ( 49.60%) -0.7042* C 5 s( 37.95%)p 1.63( 61.99%)d 0.00( 0.06%) 0.0000 0.6160 0.0075 -0.0017 0.0001 -0.7058 0.0083 0.0073 0.0016 -0.3483 -0.0169 0.0067 0.0003 0.0000 0.0000 0.0000 0.0000 0.0121 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0118 -0.0029 -0.0138 -0.0041 220. (0.39015) BD*( 2) C 4 - C 5 ( 45.85%) 0.6771* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -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 -0.9993 -0.0251 -0.0185 -0.0029 0.0000 0.0000 -0.0197 -0.0030 -0.0007 0.0003 0.0000 0.0000 0.0000 -0.0000 ( 54.15%) -0.7358* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -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 -0.9994 -0.0204 -0.0178 -0.0065 -0.0000 -0.0000 0.0104 -0.0016 0.0186 0.0052 -0.0000 0.0000 0.0000 0.0000 221. (0.01402) BD*( 1) C 4 - H 10 ( 39.92%) 0.6318* C 4 s( 28.45%)p 2.51( 71.50%)d 0.00( 0.05%) -0.0003 0.5330 0.0201 0.0003 -0.0015 -0.7329 0.0020 -0.0003 0.0038 0.4215 0.0162 -0.0020 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0090 -0.0119 -0.0000 -0.0000 -0.0000 -0.0000 0.0074 0.0055 -0.0134 -0.0012 ( 60.08%) -0.7751* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0010 0.0009 0.0188 -0.0102 -0.0000 222. (0.02508) BD*( 1) C 5 - C 6 ( 49.32%) 0.7023* C 5 s( 37.34%)p 1.68( 62.61%)d 0.00( 0.05%) 0.0000 -0.6111 -0.0035 0.0005 0.0002 -0.7078 0.0079 0.0068 0.0003 0.3523 0.0274 -0.0102 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0120 -0.0089 -0.0000 -0.0000 -0.0000 -0.0000 -0.0110 0.0035 0.0106 0.0000 ( 50.68%) -0.7119* C 6 s( 34.29%)p 1.91( 65.56%)d 0.00( 0.15%) -0.0001 -0.5856 0.0053 0.0006 -0.0016 0.6907 0.0025 -0.0137 0.0037 -0.4206 0.0380 0.0009 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0167 0.0095 -0.0000 -0.0000 -0.0000 -0.0000 -0.0158 -0.0039 0.0286 -0.0037 223. (0.02511) BD*( 1) C 5 - O 8 ( 67.09%) 0.8191* C 5 s( 24.45%)p 3.08( 75.43%)d 0.00( 0.12%) -0.0001 0.4940 -0.0206 0.0031 -0.0000 0.0038 -0.0129 0.0021 -0.0036 0.8673 -0.0419 -0.0118 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0219 0.0152 -0.0214 -0.0023 ( 32.91%) -0.5737* O 8 s( 34.55%)p 1.89( 65.19%)d 0.01( 0.25%) 0.0000 0.5877 -0.0077 -0.0056 -0.0000 -0.0401 0.0003 0.0041 0.0014 -0.8063 0.0113 0.0074 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0187 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0368 -0.0026 -0.0286 -0.0010 224. (0.01286) BD*( 1) C 6 - H 7 ( 39.10%) 0.6253* C 6 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) 0.0003 -0.5388 -0.0216 -0.0001 0.0009 -0.7210 -0.0033 -0.0007 0.0029 -0.4345 -0.0086 0.0018 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0091 -0.0119 -0.0000 -0.0000 -0.0000 -0.0000 -0.0067 -0.0041 0.0118 0.0021 ( 60.90%) -0.7804* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0009 0.0172 0.0120 -0.0000 225. (0.00716) BD*( 1) O 8 - H 9 ( 26.14%) 0.5112* O 8 s( 20.80%)p 3.79( 78.84%)d 0.02( 0.36%) -0.0002 0.4561 -0.0002 0.0033 -0.0003 -0.8062 0.0097 0.0007 0.0017 0.3708 -0.0271 0.0037 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0048 -0.0046 -0.0000 -0.0000 -0.0000 -0.0000 0.0512 0.0015 -0.0307 0.0004 ( 73.86%) -0.8594* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0032 0.0006 0.0198 -0.0037 -0.0000 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 ======================================================================================== 2. BD ( 1) C 1 - C 6 90.0 90.1 90.0 91.4 1.2 -- -- -- 3. BD ( 2) C 1 - C 6 90.0 90.1 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 2) C 2 - C 3 90.0 150.2 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 90.7 90.0 89.5 1.1 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 30.4 -- -- -- 90.0 207.5 2.9 11. BD ( 2) C 4 - C 5 90.0 30.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - H 10 90.0 150.4 90.0 149.2 1.2 -- -- -- 13. BD ( 1) C 5 - C 6 90.0 330.6 90.0 331.9 1.3 -- -- -- 14. BD ( 1) C 5 - O 8 90.0 87.9 90.0 90.8 2.8 -- -- -- 16. BD ( 1) O 8 - H 9 90.0 158.3 90.0 156.4 1.9 -- -- -- 24. LP ( 1) O 8 -- -- 90.0 37.4 -- -- -- -- 25. LP ( 2) O 8 -- -- 0.0 0.0 -- -- -- -- 212. BD*( 2) C 1 - C 6 90.0 90.1 0.0 0.0 90.0 0.0 0.0 90.0 215. BD*( 2) C 2 - C 3 90.0 150.2 0.0 0.0 90.0 0.0 0.0 90.0 220. BD*( 2) C 4 - C 5 90.0 30.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 70. RY*( 1) C 3 1.26 1.96 0.044 1. BD ( 1) C 1 - C 2 / 71. RY*( 2) C 3 1.37 1.97 0.046 1. BD ( 1) C 1 - C 2 /136. RY*( 1) C 6 0.75 2.00 0.035 1. BD ( 1) C 1 - C 2 /137. RY*( 2) C 6 2.12 1.84 0.056 1. BD ( 1) C 1 - C 2 /211. BD*( 1) C 1 - C 6 2.72 1.27 0.053 1. BD ( 1) C 1 - C 2 /213. BD*( 1) C 1 - H 13 0.98 1.13 0.030 1. BD ( 1) C 1 - C 2 /214. BD*( 1) C 2 - C 3 2.81 1.27 0.053 1. BD ( 1) C 1 - C 2 /216. BD*( 1) C 2 - H 12 1.03 1.13 0.031 1. BD ( 1) C 1 - C 2 /218. BD*( 1) C 3 - H 11 2.62 1.13 0.049 1. BD ( 1) C 1 - C 2 /224. BD*( 1) C 6 - H 7 2.57 1.13 0.048 2. BD ( 1) C 1 - C 6 / 48. RY*( 1) C 2 1.33 1.99 0.046 2. BD ( 1) C 1 - C 6 / 49. RY*( 2) C 2 1.31 2.05 0.047 2. BD ( 1) C 1 - C 6 /114. RY*( 1) C 5 1.95 1.88 0.054 2. BD ( 1) C 1 - C 6 /116. RY*( 3) C 5 0.52 2.32 0.031 2. BD ( 1) C 1 - C 6 /210. BD*( 1) C 1 - C 2 2.74 1.27 0.053 2. BD ( 1) C 1 - C 6 /213. BD*( 1) C 1 - H 13 0.87 1.14 0.028 2. BD ( 1) C 1 - C 6 /216. BD*( 1) C 2 - H 12 2.44 1.14 0.047 2. BD ( 1) C 1 - C 6 /222. BD*( 1) C 5 - C 6 2.68 1.26 0.052 2. BD ( 1) C 1 - C 6 /223. BD*( 1) C 5 - O 8 3.96 1.04 0.057 2. BD ( 1) C 1 - C 6 /224. BD*( 1) C 6 - H 7 1.32 1.13 0.035 3. BD ( 2) C 1 - C 6 / 50. RY*( 3) C 2 1.18 0.70 0.028 3. BD ( 2) C 1 - C 6 /215. BD*( 2) C 2 - C 3 17.51 0.28 0.064 3. BD ( 2) C 1 - C 6 /220. BD*( 2) C 4 - C 5 23.05 0.27 0.072 4. BD ( 1) C 1 - H 13 / 48. RY*( 1) C 2 1.51 1.81 0.047 4. BD ( 1) C 1 - H 13 /136. RY*( 1) C 6 1.69 1.82 0.050 4. BD ( 1) C 1 - H 13 /210. BD*( 1) C 1 - C 2 0.57 1.09 0.022 4. BD ( 1) C 1 - H 13 /211. BD*( 1) C 1 - C 6 0.57 1.09 0.022 4. BD ( 1) C 1 - H 13 /214. BD*( 1) C 2 - C 3 3.74 1.09 0.057 4. BD ( 1) C 1 - H 13 /222. BD*( 1) C 5 - C 6 3.60 1.07 0.056 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 1.33 1.97 0.046 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 1.35 2.01 0.047 5. BD ( 1) C 2 - C 3 / 92. RY*( 1) C 4 0.62 1.99 0.032 5. BD ( 1) C 2 - C 3 / 93. RY*( 2) C 4 1.93 1.80 0.053 5. BD ( 1) C 2 - C 3 /210. BD*( 1) C 1 - C 2 2.79 1.27 0.053 5. BD ( 1) C 2 - C 3 /213. BD*( 1) C 1 - H 13 2.55 1.13 0.048 5. BD ( 1) C 2 - C 3 /216. BD*( 1) C 2 - H 12 1.03 1.14 0.031 5. BD ( 1) C 2 - C 3 /217. BD*( 1) C 3 - C 4 2.80 1.27 0.053 5. BD ( 1) C 2 - C 3 /218. BD*( 1) C 3 - H 11 1.02 1.13 0.030 5. BD ( 1) C 2 - C 3 /221. BD*( 1) C 4 - H 10 2.70 1.11 0.049 6. BD ( 2) C 2 - C 3 / 28. RY*( 3) C 1 1.57 0.81 0.035 6. BD ( 2) C 2 - C 3 / 95. RY*( 4) C 4 1.49 0.69 0.031 6. BD ( 2) C 2 - C 3 /212. BD*( 2) C 1 - C 6 22.28 0.28 0.071 6. BD ( 2) C 2 - C 3 /220. BD*( 2) C 4 - C 5 17.67 0.27 0.063 7. BD ( 1) C 2 - H 12 / 26. RY*( 1) C 1 1.52 1.78 0.047 7. BD ( 1) C 2 - H 12 / 70. RY*( 1) C 3 1.53 1.78 0.047 7. BD ( 1) C 2 - H 12 /210. BD*( 1) C 1 - C 2 0.66 1.09 0.024 7. BD ( 1) C 2 - H 12 /211. BD*( 1) C 1 - C 6 3.79 1.09 0.058 7. BD ( 1) C 2 - H 12 /214. BD*( 1) C 2 - C 3 0.68 1.09 0.024 7. BD ( 1) C 2 - H 12 /217. BD*( 1) C 3 - C 4 3.89 1.08 0.058 8. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 2 1.38 1.99 0.047 8. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 2 1.31 2.05 0.046 8. BD ( 1) C 3 - C 4 /115. RY*( 2) C 5 2.47 2.19 0.066 8. BD ( 1) C 3 - C 4 /214. BD*( 1) C 2 - C 3 2.75 1.28 0.053 8. BD ( 1) C 3 - C 4 /216. BD*( 1) C 2 - H 12 2.44 1.14 0.047 8. BD ( 1) C 3 - C 4 /218. BD*( 1) C 3 - H 11 0.88 1.14 0.028 8. BD ( 1) C 3 - C 4 /219. BD*( 1) C 4 - C 5 2.95 1.26 0.054 8. BD ( 1) C 3 - C 4 /221. BD*( 1) C 4 - H 10 1.35 1.12 0.035 8. BD ( 1) C 3 - C 4 /223. BD*( 1) C 5 - O 8 4.53 1.04 0.061 9. BD ( 1) C 3 - H 11 / 48. RY*( 1) C 2 1.56 1.81 0.048 9. BD ( 1) C 3 - H 11 / 92. RY*( 1) C 4 1.65 1.81 0.049 9. BD ( 1) C 3 - H 11 /210. BD*( 1) C 1 - C 2 3.73 1.09 0.057 9. BD ( 1) C 3 - H 11 /214. BD*( 1) C 2 - C 3 0.61 1.09 0.023 9. BD ( 1) C 3 - H 11 /217. BD*( 1) C 3 - C 4 0.55 1.09 0.022 9. BD ( 1) C 3 - H 11 /219. BD*( 1) C 4 - C 5 3.65 1.07 0.056 10. BD ( 1) C 4 - C 5 / 70. RY*( 1) C 3 1.38 1.98 0.047 10. BD ( 1) C 4 - C 5 / 71. RY*( 2) C 3 1.42 1.98 0.048 10. BD ( 1) C 4 - C 5 /136. RY*( 1) C 6 1.66 2.02 0.052 10. BD ( 1) C 4 - C 5 /137. RY*( 2) C 6 0.63 1.85 0.031 10. BD ( 1) C 4 - C 5 /217. BD*( 1) C 3 - C 4 3.08 1.28 0.056 10. BD ( 1) C 4 - C 5 /218. BD*( 1) C 3 - H 11 2.19 1.15 0.045 10. BD ( 1) C 4 - C 5 /221. BD*( 1) C 4 - H 10 0.94 1.13 0.029 10. BD ( 1) C 4 - C 5 /222. BD*( 1) C 5 - C 6 4.26 1.27 0.066 10. BD ( 1) C 4 - C 5 /224. BD*( 1) C 6 - H 7 2.03 1.14 0.043 11. BD ( 2) C 4 - C 5 / 72. RY*( 3) C 3 0.56 0.80 0.021 11. BD ( 2) C 4 - C 5 /138. RY*( 3) C 6 1.04 0.70 0.027 11. BD ( 2) C 4 - C 5 /164. RY*( 2) O 8 0.95 0.94 0.029 11. BD ( 2) C 4 - C 5 /212. BD*( 2) C 1 - C 6 16.67 0.29 0.063 11. BD ( 2) C 4 - C 5 /215. BD*( 2) C 2 - C 3 22.62 0.29 0.073 11. BD ( 2) C 4 - C 5 /220. BD*( 2) C 4 - C 5 0.53 0.28 0.011 12. BD ( 1) C 4 - H 10 / 70. RY*( 1) C 3 1.36 1.79 0.044 12. BD ( 1) C 4 - H 10 /114. RY*( 1) C 5 1.18 1.71 0.040 12. BD ( 1) C 4 - H 10 /118. RY*( 5) C 5 0.59 3.31 0.040 12. BD ( 1) C 4 - H 10 /214. BD*( 1) C 2 - C 3 3.60 1.10 0.056 12. BD ( 1) C 4 - H 10 /217. BD*( 1) C 3 - C 4 0.88 1.10 0.028 12. BD ( 1) C 4 - H 10 /222. BD*( 1) C 5 - C 6 3.91 1.09 0.058 12. BD ( 1) C 4 - H 10 /223. BD*( 1) C 5 - O 8 0.83 0.87 0.024 13. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 1.40 1.98 0.047 13. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 1.29 2.02 0.046 13. BD ( 1) C 5 - C 6 / 92. RY*( 1) C 4 1.62 2.00 0.051 13. BD ( 1) C 5 - C 6 /163. RY*( 1) O 8 0.78 1.52 0.031 13. BD ( 1) C 5 - C 6 /211. BD*( 1) C 1 - C 6 2.76 1.28 0.053 13. BD ( 1) C 5 - C 6 /213. BD*( 1) C 1 - H 13 2.26 1.14 0.045 13. BD ( 1) C 5 - C 6 /219. BD*( 1) C 4 - C 5 4.02 1.26 0.064 13. BD ( 1) C 5 - C 6 /221. BD*( 1) C 4 - H 10 2.33 1.12 0.046 13. BD ( 1) C 5 - C 6 /224. BD*( 1) C 6 - H 7 0.95 1.14 0.029 13. BD ( 1) C 5 - C 6 /225. BD*( 1) O 8 - H 9 1.64 1.10 0.038 14. BD ( 1) C 5 - O 8 /136. RY*( 1) C 6 0.56 2.22 0.032 14. BD ( 1) C 5 - O 8 /211. BD*( 1) C 1 - C 6 1.33 1.49 0.040 14. BD ( 1) C 5 - O 8 /217. BD*( 1) C 3 - C 4 1.14 1.49 0.037 14. BD ( 1) C 5 - O 8 /219. BD*( 1) C 4 - C 5 0.77 1.47 0.030 14. BD ( 1) C 5 - O 8 /222. BD*( 1) C 5 - C 6 0.62 1.47 0.027 15. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 1.24 1.79 0.042 15. BD ( 1) C 6 - H 7 /115. RY*( 2) C 5 1.21 2.00 0.044 15. BD ( 1) C 6 - H 7 /210. BD*( 1) C 1 - C 2 3.72 1.09 0.057 15. BD ( 1) C 6 - H 7 /211. BD*( 1) C 1 - C 6 0.88 1.09 0.028 15. BD ( 1) C 6 - H 7 /219. BD*( 1) C 4 - C 5 4.07 1.07 0.059 15. BD ( 1) C 6 - H 7 /222. BD*( 1) C 5 - C 6 0.60 1.08 0.023 15. BD ( 1) C 6 - H 7 /223. BD*( 1) C 5 - O 8 1.02 0.85 0.026 16. BD ( 1) O 8 - H 9 /114. RY*( 1) C 5 3.08 1.93 0.069 16. BD ( 1) O 8 - H 9 /222. BD*( 1) C 5 - C 6 4.36 1.30 0.068 17. CR ( 1) C 1 / 49. RY*( 2) C 2 1.50 11.38 0.117 17. CR ( 1) C 1 /136. RY*( 1) C 6 0.55 11.34 0.070 17. CR ( 1) C 1 /137. RY*( 2) C 6 1.06 11.17 0.097 17. CR ( 1) C 1 /214. BD*( 1) C 2 - C 3 0.69 10.61 0.076 17. CR ( 1) C 1 /222. BD*( 1) C 5 - C 6 0.61 10.59 0.072 18. CR ( 1) C 2 / 27. RY*( 2) C 1 1.42 11.34 0.113 18. CR ( 1) C 2 / 71. RY*( 2) C 3 1.33 11.29 0.109 18. CR ( 1) C 2 /211. BD*( 1) C 1 - C 6 0.73 10.60 0.079 18. CR ( 1) C 2 /217. BD*( 1) C 3 - C 4 0.74 10.59 0.079 19. CR ( 1) C 3 / 49. RY*( 2) C 2 1.49 11.39 0.116 19. CR ( 1) C 3 / 92. RY*( 1) C 4 0.60 11.33 0.074 19. CR ( 1) C 3 / 93. RY*( 2) C 4 0.73 11.13 0.080 19. CR ( 1) C 3 / 94. RY*( 3) C 4 0.55 11.56 0.071 19. CR ( 1) C 3 /210. BD*( 1) C 1 - C 2 0.69 10.61 0.077 19. CR ( 1) C 3 /219. BD*( 1) C 4 - C 5 0.64 10.59 0.074 20. CR ( 1) C 4 / 71. RY*( 2) C 3 1.76 11.30 0.126 20. CR ( 1) C 4 /114. RY*( 1) C 5 1.87 11.22 0.129 20. CR ( 1) C 4 /214. BD*( 1) C 2 - C 3 0.74 10.61 0.079 20. CR ( 1) C 4 /222. BD*( 1) C 5 - C 6 0.86 10.59 0.086 20. CR ( 1) C 4 /223. BD*( 1) C 5 - O 8 0.74 10.37 0.079 21. CR ( 1) C 5 / 93. RY*( 2) C 4 1.70 11.21 0.123 21. CR ( 1) C 5 /137. RY*( 2) C 6 1.60 11.25 0.120 21. CR ( 1) C 5 /211. BD*( 1) C 1 - C 6 0.62 10.68 0.073 21. CR ( 1) C 5 /217. BD*( 1) C 3 - C 4 0.63 10.68 0.074 21. CR ( 1) C 5 /219. BD*( 1) C 4 - C 5 0.82 10.66 0.084 21. CR ( 1) C 5 /222. BD*( 1) C 5 - C 6 0.89 10.67 0.088 21. CR ( 1) C 5 /223. BD*( 1) C 5 - O 8 1.28 10.45 0.104 22. CR ( 1) C 6 / 27. RY*( 2) C 1 1.60 11.34 0.120 22. CR ( 1) C 6 /115. RY*( 2) C 5 2.15 11.51 0.140 22. CR ( 1) C 6 /210. BD*( 1) C 1 - C 2 0.77 10.60 0.081 22. CR ( 1) C 6 /219. BD*( 1) C 4 - C 5 0.95 10.58 0.090 22. CR ( 1) C 6 /223. BD*( 1) C 5 - O 8 0.62 10.36 0.072 23. CR ( 1) O 8 /114. RY*( 1) C 5 2.20 20.13 0.188 24. LP ( 1) O 8 /114. RY*( 1) C 5 3.10 1.80 0.067 24. LP ( 1) O 8 /116. RY*( 3) C 5 0.98 2.23 0.042 24. LP ( 1) O 8 /187. RY*( 3) H 9 0.57 2.17 0.032 24. LP ( 1) O 8 /219. BD*( 1) C 4 - C 5 6.14 1.17 0.076 25. LP ( 2) O 8 /117. RY*( 4) C 5 1.16 2.18 0.046 25. LP ( 2) O 8 /121. RY*( 8) C 5 1.02 1.43 0.035 25. LP ( 2) O 8 /185. RY*( 1) H 9 1.11 2.24 0.046 25. LP ( 2) O 8 /220. BD*( 2) C 4 - C 5 27.23 0.35 0.094 212. BD*( 2) C 1 - C 6 / 28. RY*( 3) C 1 1.01 0.53 0.050 212. BD*( 2) C 1 - C 6 /138. RY*( 3) C 6 3.01 0.41 0.077 215. BD*( 2) C 2 - C 3 / 50. RY*( 3) C 2 2.65 0.41 0.071 215. BD*( 2) C 2 - C 3 / 66. RY*( 19) C 2 0.61 0.38 0.033 215. BD*( 2) C 2 - C 3 / 72. RY*( 3) C 3 2.38 0.51 0.075 215. BD*( 2) C 2 - C 3 / 86. RY*( 17) C 3 0.85 0.43 0.041 215. BD*( 2) C 2 - C 3 / 95. RY*( 4) C 4 0.57 0.41 0.033 220. BD*( 2) C 4 - C 5 / 95. RY*( 4) C 4 2.15 0.42 0.061 220. BD*( 2) C 4 - C 5 / 99. RY*( 8) C 4 0.65 0.95 0.050 220. BD*( 2) C 4 - C 5 /130. RY*( 17) C 5 0.63 0.52 0.036 220. BD*( 2) C 4 - C 5 /164. RY*( 2) O 8 0.80 0.65 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6O) 1. BD ( 1) C 1 - C 2 1.97876 -0.69528 214(g),211(g),218(v),224(v) 137(v),71(v),70(v),216(g) 213(g),136(v) 2. BD ( 1) C 1 - C 6 1.97601 -0.69960 223(v),210(g),222(g),216(v) 114(v),48(v),224(g),49(v) 213(g),116(v) 3. BD ( 2) C 1 - C 6 1.69488 -0.25258 220(v),215(v),50(v) 4. BD ( 1) C 1 - H 13 1.97912 -0.51501 214(v),222(v),136(v),48(v) 211(g),210(g) 5. BD ( 1) C 2 - C 3 1.97850 -0.69753 217(g),210(g),221(v),213(v) 93(v),27(v),26(v),216(g) 218(g),92(v) 6. BD ( 2) C 2 - C 3 1.67944 -0.25067 212(v),220(v),28(v),95(v) 7. BD ( 1) C 2 - H 12 1.97909 -0.51307 217(v),211(v),70(v),26(v) 214(g),210(g) 8. BD ( 1) C 3 - C 4 1.97538 -0.70185 223(v),219(g),214(g),115(v) 216(v),48(v),221(g),49(v) 218(g) 9. BD ( 1) C 3 - H 11 1.97900 -0.51744 210(v),219(v),92(v),48(v) 214(g),217(g) 10. BD ( 1) C 4 - C 5 1.97829 -0.71260 222(g),217(g),218(v),224(v) 136(v),71(v),70(v),221(g) 137(v) 11. BD ( 2) C 4 - C 5 1.65759 -0.26266 215(v),212(v),138(v),164(v) 72(v) 12. BD ( 1) C 4 - H 10 1.97811 -0.52785 222(v),214(v),70(v),114(v) 217(g),223(v),118(v) 13. BD ( 1) C 5 - C 6 1.97335 -0.70376 219(g),211(g),221(v),213(v) 225(v),92(v),26(v),27(v) 224(g),163(v) 14. BD ( 1) C 5 - O 8 1.99429 -0.91520 211(v),217(v),219(g),222(g) 136(v) 15. BD ( 1) C 6 - H 7 1.97740 -0.51579 219(v),210(v),26(v),115(v) 223(v),211(g),222(g) 16. BD ( 1) O 8 - H 9 1.98748 -0.74553 222(v),114(v) 17. CR ( 1) C 1 1.99917 -10.03214 49(v),137(v),214(v),222(v) 136(v) 18. CR ( 1) C 2 1.99914 -10.02434 27(v),71(v),217(v),211(v) 19. CR ( 1) C 3 1.99917 -10.03364 49(v),93(v),210(v),219(v) 92(v),94(v) 20. CR ( 1) C 4 1.99903 -10.03224 114(v),71(v),222(v),223(v) 214(v) 21. CR ( 1) C 5 1.99877 -10.10647 93(v),137(v),223(g),222(g) 219(g),217(v),211(v) 22. CR ( 1) C 6 1.99903 -10.02561 115(v),27(v),219(v),210(v) 223(v) 23. CR ( 1) O 8 1.99975 -18.94603 114(v) 24. LP ( 1) O 8 1.98086 -0.61345 219(v),114(v),116(v),187(v) 25. LP ( 2) O 8 1.88291 -0.33011 220(v),117(v),185(v),121(v) 26. RY*( 1) C 1 0.00634 1.27192 27. RY*( 2) C 1 0.00226 1.31595 28. RY*( 3) C 1 0.00073 0.56044 29. RY*( 4) C 1 0.00069 1.51231 30. RY*( 5) C 1 0.00053 2.01013 31. RY*( 6) C 1 0.00048 2.66279 32. RY*( 7) C 1 0.00022 2.59155 33. RY*( 8) C 1 0.00012 1.88715 34. RY*( 9) C 1 0.00005 1.59047 35. RY*( 10) C 1 0.00004 2.72305 36. RY*( 11) C 1 0.00004 1.25465 37. RY*( 12) C 1 0.00004 2.28389 38. RY*( 13) C 1 0.00001 2.52876 39. RY*( 14) C 1 0.00001 2.81848 40. RY*( 15) C 1 0.00000 1.34708 41. RY*( 16) C 1 0.00000 2.68284 42. RY*( 17) C 1 0.00000 2.80553 43. RY*( 18) C 1 0.00000 1.05748 44. RY*( 19) C 1 0.00000 1.75810 45. RY*( 20) C 1 0.00000 2.51085 46. RY*( 21) C 1 0.00000 19.52833 47. RY*( 22) C 1 0.00000 3.41609 48. RY*( 1) C 2 0.00638 1.29303 49. RY*( 2) C 2 0.00219 1.35144 50. RY*( 3) C 2 0.00127 0.44373 51. RY*( 4) C 2 0.00074 1.32878 52. RY*( 5) C 2 0.00063 1.71688 53. RY*( 6) C 2 0.00033 3.13865 54. RY*( 7) C 2 0.00020 1.89278 55. RY*( 8) C 2 0.00012 1.42454 56. RY*( 9) C 2 0.00005 2.65871 57. RY*( 10) C 2 0.00004 3.77456 58. RY*( 11) C 2 0.00004 2.75045 59. RY*( 12) C 2 0.00001 3.09110 60. RY*( 13) C 2 0.00000 2.76071 61. RY*( 14) C 2 0.00000 17.54529 62. RY*( 15) C 2 0.00000 1.34574 63. RY*( 16) C 2 0.00000 2.76977 64. RY*( 17) C 2 0.00000 1.25277 65. RY*( 18) C 2 0.00000 2.96572 66. RY*( 19) C 2 0.00000 0.40992 67. RY*( 20) C 2 0.00001 1.83698 68. RY*( 21) C 2 0.00000 2.80414 69. RY*( 22) C 2 0.00000 3.47276 70. RY*( 1) C 3 0.00649 1.26512 71. RY*( 2) C 3 0.00233 1.27015 72. RY*( 3) C 3 0.00080 0.54222 73. RY*( 4) C 3 0.00071 1.79160 74. RY*( 5) C 3 0.00057 1.73677 75. RY*( 6) C 3 0.00047 2.75753 76. RY*( 7) C 3 0.00019 2.73276 77. RY*( 8) C 3 0.00013 1.63405 78. RY*( 9) C 3 0.00011 1.89290 79. RY*( 10) C 3 0.00009 1.23747 80. RY*( 11) C 3 0.00004 2.51236 81. RY*( 12) C 3 0.00004 2.34370 82. RY*( 13) C 3 0.00001 3.39576 83. RY*( 14) C 3 0.00000 2.81901 84. RY*( 15) C 3 0.00001 2.65989 85. RY*( 16) C 3 0.00000 2.69886 86. RY*( 17) C 3 0.00000 0.46015 87. RY*( 18) C 3 0.00000 2.80986 88. RY*( 19) C 3 0.00000 1.63224 89. RY*( 20) C 3 0.00000 18.57765 90. RY*( 21) C 3 0.00000 1.84230 91. RY*( 22) C 3 0.00000 3.41225 92. RY*( 1) C 4 0.00588 1.29443 93. RY*( 2) C 4 0.00281 1.09883 94. RY*( 3) C 4 0.00112 1.53053 95. RY*( 4) C 4 0.00100 0.43988 96. RY*( 5) C 4 0.00043 2.35697 97. RY*( 6) C 4 0.00029 1.35995 98. RY*( 7) C 4 0.00026 2.53533 99. RY*( 8) C 4 0.00019 0.96641 100. RY*( 9) C 4 0.00014 1.98008 101. RY*( 10) C 4 0.00007 4.31322 102. RY*( 11) C 4 0.00004 1.85360 103. RY*( 12) C 4 0.00004 1.87788 104. RY*( 13) C 4 0.00000 19.39036 105. RY*( 14) C 4 0.00001 2.49343 106. RY*( 15) C 4 0.00001 3.06801 107. RY*( 16) C 4 0.00001 1.72901 108. RY*( 17) C 4 0.00000 1.99699 109. RY*( 18) C 4 0.00000 2.29262 110. RY*( 19) C 4 0.00000 1.27800 111. RY*( 20) C 4 0.00000 2.81653 112. RY*( 21) C 4 0.00000 2.20534 113. RY*( 22) C 4 0.00000 3.51822 114. RY*( 1) C 5 0.00702 1.18337 115. RY*( 2) C 5 0.00313 1.48691 116. RY*( 3) C 5 0.00173 1.62075 117. RY*( 4) C 5 0.00140 1.84638 118. RY*( 5) C 5 0.00111 2.78481 119. RY*( 6) C 5 0.00072 1.95362 120. RY*( 7) C 5 0.00048 2.78250 121. RY*( 8) C 5 0.00030 1.10153 122. RY*( 9) C 5 0.00028 2.15465 123. RY*( 10) C 5 0.00016 1.69454 124. RY*( 11) C 5 0.00011 5.71906 125. RY*( 12) C 5 0.00006 3.14347 126. RY*( 13) C 5 0.00003 3.04956 127. RY*( 14) C 5 0.00002 3.07640 128. RY*( 15) C 5 0.00000 13.96756 129. RY*( 16) C 5 0.00000 1.72115 130. RY*( 17) C 5 0.00000 0.53989 131. RY*( 18) C 5 0.00000 1.93527 132. RY*( 19) C 5 0.00000 2.75746 133. RY*( 20) C 5 0.00000 2.64373 134. RY*( 21) C 5 0.00000 1.61885 135. RY*( 22) C 5 0.00000 3.61220 136. RY*( 1) C 6 0.00613 1.30735 137. RY*( 2) C 6 0.00277 1.14192 138. RY*( 3) C 6 0.00102 0.44178 139. RY*( 4) C 6 0.00097 1.62220 140. RY*( 5) C 6 0.00044 1.22673 141. RY*( 6) C 6 0.00038 2.30944 142. RY*( 7) C 6 0.00023 2.66941 143. RY*( 8) C 6 0.00020 1.41782 144. RY*( 9) C 6 0.00011 1.60889 145. RY*( 10) C 6 0.00009 2.37255 146. RY*( 11) C 6 0.00004 2.42029 147. RY*( 12) C 6 0.00004 3.24456 148. RY*( 13) C 6 0.00000 20.03812 149. RY*( 14) C 6 0.00001 2.58980 150. RY*( 15) C 6 0.00001 1.76283 151. RY*( 16) C 6 0.00000 2.13948 152. RY*( 17) C 6 0.00000 1.05838 153. RY*( 18) C 6 0.00000 2.22662 154. RY*( 19) C 6 0.00001 1.68340 155. RY*( 20) C 6 0.00001 2.95930 156. RY*( 21) C 6 0.00000 2.79369 157. RY*( 22) C 6 0.00000 3.46165 158. RY*( 1) H 7 0.00077 1.16902 159. RY*( 2) H 7 0.00021 1.95313 160. RY*( 3) H 7 0.00016 2.10855 161. RY*( 4) H 7 0.00004 2.60098 162. RY*( 5) H 7 0.00004 2.60800 163. RY*( 1) O 8 0.00226 0.81367 164. RY*( 2) O 8 0.00176 0.67420 165. RY*( 3) O 8 0.00033 1.31511 166. RY*( 4) O 8 0.00023 1.76608 167. RY*( 5) O 8 0.00017 1.91082 168. RY*( 6) O 8 0.00008 1.61959 169. RY*( 7) O 8 0.00005 3.80208 170. RY*( 8) O 8 0.00002 1.29469 171. RY*( 9) O 8 0.00000 1.71389 172. RY*( 10) O 8 0.00000 5.05696 173. RY*( 11) O 8 0.00001 1.01579 174. RY*( 12) O 8 0.00001 1.58793 175. RY*( 13) O 8 0.00000 49.68192 176. RY*( 14) O 8 0.00000 6.63404 177. RY*( 15) O 8 0.00000 1.19150 178. RY*( 16) O 8 0.00000 6.59533 179. RY*( 17) O 8 0.00000 1.71764 180. RY*( 18) O 8 0.00000 6.78537 181. RY*( 19) O 8 0.00000 3.17930 182. RY*( 20) O 8 0.00000 7.00125 183. RY*( 21) O 8 0.00000 4.77622 184. RY*( 22) O 8 0.00000 6.82331 185. RY*( 1) H 9 0.00077 1.91166 186. RY*( 2) H 9 0.00074 1.57832 187. RY*( 3) H 9 0.00048 1.55697 188. RY*( 4) H 9 0.00025 2.11430 189. RY*( 5) H 9 0.00001 2.60876 190. RY*( 1) H 10 0.00099 1.10456 191. RY*( 2) H 10 0.00024 1.93629 192. RY*( 3) H 10 0.00016 2.11441 193. RY*( 4) H 10 0.00004 2.58517 194. RY*( 5) H 10 0.00004 2.61265 195. RY*( 1) H 11 0.00057 1.11974 196. RY*( 2) H 11 0.00020 1.91463 197. RY*( 3) H 11 0.00016 2.15662 198. RY*( 4) H 11 0.00004 2.58027 199. RY*( 5) H 11 0.00004 2.64025 200. RY*( 1) H 12 0.00048 1.17734 201. RY*( 2) H 12 0.00021 1.92363 202. RY*( 3) H 12 0.00015 2.11991 203. RY*( 4) H 12 0.00005 2.55002 204. RY*( 5) H 12 0.00003 2.65001 205. RY*( 1) H 13 0.00055 1.11844 206. RY*( 2) H 13 0.00020 1.91624 207. RY*( 3) H 13 0.00016 2.16150 208. RY*( 4) H 13 0.00005 2.58610 209. RY*( 5) H 13 0.00004 2.63616 210. BD*( 1) C 1 - C 2 0.01606 0.57373 211. BD*( 1) C 1 - C 6 0.01384 0.57812 212. BD*( 2) C 1 - C 6 0.33503 0.03041 215(v),220(v),138(g),28(g) 213. BD*( 1) C 1 - H 13 0.01361 0.43614 214. BD*( 1) C 2 - C 3 0.01583 0.57598 215. BD*( 2) C 2 - C 3 0.34670 0.03059 212(v),220(v),50(g),72(g) 86(g),66(g),95(v) 216. BD*( 1) C 2 - H 12 0.01383 0.43842 217. BD*( 1) C 3 - C 4 0.01541 0.56997 218. BD*( 1) C 3 - H 11 0.01360 0.43326 219. BD*( 1) C 4 - C 5 0.02739 0.55701 220. BD*( 2) C 4 - C 5 0.39015 0.02093 212(v),215(v),95(g),164(v) 99(g),130(g) 221. BD*( 1) C 4 - H 10 0.01402 0.41353 222. BD*( 1) C 5 - C 6 0.02508 0.55943 223. BD*( 1) C 5 - O 8 0.02511 0.33911 224. BD*( 1) C 6 - H 7 0.01286 0.43188 225. BD*( 1) O 8 - H 9 0.00716 0.39277 ------------------------------- Total Lewis 48.62455 ( 97.2491%) Valence non-Lewis 1.28568 ( 2.5714%) Rydberg non-Lewis 0.08977 ( 0.1795%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H6O1\KDEGLOPPER\25-Jan- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H6O Ph enol\\0,1\C\C,1,1.39277079\C,2,1.390374236,1,119.2893015\C,3,1.3911065 49,2,120.5047458,1,0.,0\C,4,1.393328937,3,119.7359321,2,0.,0\C,1,1.388 706121,2,120.7518291,3,0.,0\H,6,1.082776053,1,121.3956841,2,180.,0\O,5 ,1.369791084,4,122.4858409,3,180.,0\H,8,0.963783948,5,109.6402165,4,0. ,0\H,4,1.085652404,3,120.2893277,2,180.,0\H,3,1.083705923,2,120.145107 4,1,180.,0\H,2,1.082739537,1,120.3895312,6,180.,0\H,1,1.083742886,2,11 9.9775801,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-307.566880 9\RMSD=7.654e-09\Dipole=0.2468352,0.,0.4624292\Quadrupole=4.5037009,-4 .1594929,-0.3442081,0.,2.3438689,0.\PG=CS [SG(C6H6O1)]\\@ The archive entry for this job was punched. IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 1 minutes 14.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 15.1 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 25 19:18:38 2025.