Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/317218/Gau-315008.inp" -scrdir="/scratch/webmo-1704971/317218/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 315009. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Jan-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------------- C5H8O Isomer 3 lowest energy conformer -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 6 B6 5 A5 1 D4 0 H 6 B7 5 A6 1 D5 0 H 6 B8 5 A7 1 D6 0 H 5 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 H 3 B11 4 A10 2 D9 0 H 2 B12 1 A11 5 D10 0 H 2 B13 1 A12 5 D11 0 Variables: B1 1.50599 B2 1.51674 B3 1.20397 B4 1.33017 B5 1.49766 B6 1.09458 B7 1.09139 B8 1.09457 B9 1.08896 B10 1.08801 B11 1.11116 B12 1.09251 B13 1.09594 A1 110.76179 A2 124.78821 A3 125.00172 A4 125.20449 A5 110.99191 A6 111.60997 A7 111.00291 A8 118.62559 A9 115.76716 A10 120.57316 A11 111.68992 A12 109.67995 D1 -116.91764 D2 -110.00335 D3 179.27286 D4 -121.25948 D5 -0.50625 D6 120.31824 D7 -1.41177 D8 68.76124 D9 -178.86717 D10 129.42156 D11 8.64298 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 1.505986 3 6 0 1.418251 0.000000 2.043647 4 8 0 1.901886 -0.881656 2.705712 5 6 0 -0.372721 1.023856 -0.762986 6 6 0 -0.359960 1.034202 -2.260559 7 1 0 0.276973 1.838651 -2.641716 8 1 0 0.005913 0.089247 -2.665939 9 1 0 -1.363228 1.212566 -2.660209 10 1 0 -0.728529 1.932408 -0.279501 11 1 0 0.354946 -0.913273 -0.472973 12 1 0 2.019306 0.891914 1.764535 13 1 0 -0.516378 -0.874014 1.909760 14 1 0 -0.494706 0.905612 1.875062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505986 0.000000 3 C 2.487555 1.516745 0.000000 4 O 3.422772 2.415333 1.203973 0.000000 5 C 1.330169 2.517030 3.483253 4.564722 0.000000 6 C 2.511827 3.922501 4.770514 5.783625 1.497663 7 H 3.230482 4.545414 5.160986 6.215738 2.148399 8 H 2.667439 4.172884 4.917608 5.778581 2.153622 9 H 3.225743 4.548175 5.597607 6.621167 2.148527 10 H 2.084005 2.730004 3.706735 4.873350 1.088956 11 H 1.088007 2.208242 2.880635 3.535260 2.089516 12 H 2.826073 2.222601 1.111162 2.011257 3.482465 13 H 2.162806 1.092511 2.127114 2.545899 3.281177 14 H 2.140262 1.095940 2.123195 3.102896 2.643513 6 7 8 9 10 6 C 0.000000 7 H 1.094579 0.000000 8 H 1.091392 1.770445 0.000000 9 H 1.094568 1.755728 1.770996 0.000000 10 H 2.206175 2.569024 3.103504 2.566864 0.000000 11 H 2.738470 3.504656 2.436385 3.500760 3.051107 12 H 4.677877 4.831881 4.932253 5.578773 3.579288 13 H 4.588826 5.357601 4.705070 5.094663 3.565653 14 H 4.139813 4.676251 4.640879 4.627876 2.398150 11 12 13 14 11 H 0.000000 12 H 3.321932 0.000000 13 H 2.537354 3.093426 0.000000 14 H 3.089259 2.516478 1.780097 0.000000 Stoichiometry C5H8O Framework group C1[X(C5H8O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498051 0.079976 -0.431378 2 6 0 -0.811449 0.777187 -0.172338 3 6 0 -1.826852 -0.185864 0.412473 4 8 0 -2.860658 -0.500186 -0.118562 5 6 0 1.620518 0.286267 0.251895 6 6 0 2.920956 -0.415518 0.008270 7 1 0 3.253855 -0.946903 0.905438 8 1 0 2.841341 -1.138291 -0.805608 9 1 0 3.710923 0.298789 -0.244311 10 1 0 1.617128 1.028029 1.049142 11 1 0 0.491180 -0.657294 -1.231468 12 1 0 -1.541910 -0.618758 1.395373 13 1 0 -1.231992 1.199647 -1.087899 14 1 0 -0.662602 1.583985 0.554302 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9888841 1.3728790 1.3376881 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 0.8588500000D+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 **** 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 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 **** 14 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 222 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1910195207 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 210 RedAO= T EigKep= 2.47D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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. 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) = -270.630386924 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0043 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13115 -10.26712 -10.19070 -10.18712 -10.18534 Alpha occ. eigenvalues -- -10.17686 -1.06129 -0.82568 -0.76386 -0.67948 Alpha occ. eigenvalues -- -0.59085 -0.56677 -0.49407 -0.47294 -0.45228 Alpha occ. eigenvalues -- -0.44293 -0.42514 -0.40846 -0.38617 -0.37910 Alpha occ. eigenvalues -- -0.35819 -0.28247 -0.25618 Alpha virt. eigenvalues -- -0.04729 0.00199 0.00524 0.01641 0.02261 Alpha virt. eigenvalues -- 0.02787 0.04479 0.05622 0.05687 0.06232 Alpha virt. eigenvalues -- 0.06633 0.08064 0.08976 0.09762 0.10073 Alpha virt. eigenvalues -- 0.11175 0.13250 0.13913 0.15355 0.15567 Alpha virt. eigenvalues -- 0.16681 0.17606 0.18846 0.19309 0.19963 Alpha virt. eigenvalues -- 0.20641 0.21187 0.21650 0.23730 0.24168 Alpha virt. eigenvalues -- 0.24703 0.26831 0.28496 0.29454 0.31013 Alpha virt. eigenvalues -- 0.31724 0.33192 0.38875 0.40708 0.41123 Alpha virt. eigenvalues -- 0.41440 0.43004 0.46855 0.46924 0.49032 Alpha virt. eigenvalues -- 0.51297 0.52019 0.52895 0.55466 0.57341 Alpha virt. eigenvalues -- 0.58711 0.58941 0.59753 0.60276 0.62118 Alpha virt. eigenvalues -- 0.64268 0.65407 0.65595 0.67972 0.69830 Alpha virt. eigenvalues -- 0.70481 0.70893 0.73398 0.74580 0.76392 Alpha virt. eigenvalues -- 0.77597 0.79499 0.82468 0.83694 0.84468 Alpha virt. eigenvalues -- 0.90281 0.92092 0.94207 0.99927 1.03753 Alpha virt. eigenvalues -- 1.06688 1.07898 1.09476 1.10931 1.12474 Alpha virt. eigenvalues -- 1.14263 1.15228 1.18132 1.19573 1.23969 Alpha virt. eigenvalues -- 1.28044 1.28269 1.31184 1.34844 1.37239 Alpha virt. eigenvalues -- 1.41616 1.44833 1.45775 1.47448 1.50277 Alpha virt. eigenvalues -- 1.55339 1.55687 1.60735 1.66429 1.68813 Alpha virt. eigenvalues -- 1.71250 1.78482 1.79947 1.84818 1.89343 Alpha virt. eigenvalues -- 1.91819 1.97980 2.03505 2.04692 2.08889 Alpha virt. eigenvalues -- 2.15064 2.19029 2.19385 2.24856 2.26796 Alpha virt. eigenvalues -- 2.30068 2.31610 2.33312 2.34857 2.36493 Alpha virt. eigenvalues -- 2.47120 2.48319 2.50530 2.54142 2.58847 Alpha virt. eigenvalues -- 2.62951 2.66300 2.70738 2.74193 2.78204 Alpha virt. eigenvalues -- 2.79782 2.80574 2.83964 2.88417 2.91789 Alpha virt. eigenvalues -- 2.98263 2.99951 3.12800 3.16736 3.18954 Alpha virt. eigenvalues -- 3.19944 3.21078 3.26399 3.28354 3.31485 Alpha virt. eigenvalues -- 3.32460 3.34445 3.35089 3.39180 3.44101 Alpha virt. eigenvalues -- 3.45139 3.46191 3.49606 3.53803 3.54909 Alpha virt. eigenvalues -- 3.55129 3.62080 3.64401 3.66457 3.72127 Alpha virt. eigenvalues -- 3.74249 3.79746 3.82671 3.86544 3.94801 Alpha virt. eigenvalues -- 4.00130 4.20145 4.25580 4.30347 4.37805 Alpha virt. eigenvalues -- 4.39617 4.47054 4.91021 5.05221 5.18231 Alpha virt. eigenvalues -- 5.97203 6.79086 6.83202 7.01531 7.18725 Alpha virt. eigenvalues -- 7.20850 23.72241 23.93717 23.98778 24.03058 Alpha virt. eigenvalues -- 24.20679 49.94930 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13115 -10.26712 -10.19070 -10.18712 -10.18534 1 1 C 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0.00000 0.00030 209 4PY 0.00000 0.00000 -0.00000 0.00109 210 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00076 Gross orbital populations: 1 1 1 C 1S 1.10328 2 2S 0.88527 3 2PX 0.23292 4 2PY 0.20259 5 2PZ 0.21343 6 3S 0.77207 7 3PX 0.51525 8 3PY 0.46039 9 3PZ 0.46978 10 4S 0.42347 11 4PX 0.15702 12 4PY 0.28005 13 4PZ 0.27837 14 5S -0.21829 15 5PX -0.03488 16 5PY 0.00480 17 5PZ 0.01892 18 6D 0 0.00205 19 6D+1 0.00381 20 6D-1 0.00238 21 6D+2 0.00363 22 6D-2 0.00309 23 7D 0 0.01142 24 7D+1 0.01489 25 7D-1 0.01344 26 7D+2 0.02142 27 7D-2 0.01913 28 2 C 1S 1.10319 29 2S 0.88531 30 2PX 0.21704 31 2PY 0.21458 32 2PZ 0.22415 33 3S 0.75435 34 3PX 0.51635 35 3PY 0.49361 36 3PZ 0.49678 37 4S 0.41852 38 4PX 0.22421 39 4PY 0.26972 40 4PZ 0.26865 41 5S 0.12090 42 5PX -0.00425 43 5PY -0.01256 44 5PZ 0.00788 45 6D 0 0.00200 46 6D+1 0.00253 47 6D-1 0.00377 48 6D+2 0.00190 49 6D-2 0.00384 50 7D 0 0.00858 51 7D+1 0.01675 52 7D-1 0.01139 53 7D+2 0.01747 54 7D-2 0.01672 55 3 C 1S 1.10368 56 2S 0.88477 57 2PX 0.22493 58 2PY 0.18006 59 2PZ 0.21653 60 3S 0.80254 61 3PX 0.45148 62 3PY 0.41230 63 3PZ 0.46749 64 4S 0.32482 65 4PX 0.07905 66 4PY 0.19273 67 4PZ 0.18641 68 5S 0.08903 69 5PX 0.03161 70 5PY 0.01152 71 5PZ 0.02174 72 6D 0 0.00688 73 6D+1 0.00953 74 6D-1 0.00315 75 6D+2 0.00608 76 6D-2 0.00803 77 7D 0 0.03986 78 7D+1 0.03694 79 7D-1 0.01444 80 7D+2 0.02316 81 7D-2 0.04285 82 4 O 1S 1.08396 83 2S 0.90908 84 2PX 0.30695 85 2PY 0.31100 86 2PZ 0.34937 87 3S 1.02251 88 3PX 0.64295 89 3PY 0.64615 90 3PZ 0.71334 91 4S 0.87564 92 4PX 0.37130 93 4PY 0.50083 94 4PZ 0.50578 95 5S 0.01999 96 5PX -0.00333 97 5PY 0.02410 98 5PZ 0.02712 99 6D 0 0.00040 100 6D+1 0.00112 101 6D-1 0.00026 102 6D+2 0.00098 103 6D-2 0.00073 104 7D 0 0.00486 105 7D+1 0.00584 106 7D-1 0.00321 107 7D+2 0.00726 108 7D-2 0.00747 109 5 C 1S 1.10331 110 2S 0.88530 111 2PX 0.23786 112 2PY 0.19921 113 2PZ 0.20896 114 3S 0.77721 115 3PX 0.52443 116 3PY 0.45328 117 3PZ 0.46100 118 4S 0.41131 119 4PX 0.15554 120 4PY 0.27623 121 4PZ 0.25499 122 5S -0.11839 123 5PX 0.00038 124 5PY 0.00895 125 5PZ 0.01961 126 6D 0 0.00203 127 6D+1 0.00382 128 6D-1 0.00243 129 6D+2 0.00366 130 6D-2 0.00329 131 7D 0 0.01099 132 7D+1 0.01737 133 7D-1 0.01366 134 7D+2 0.02053 135 7D-2 0.02113 136 6 C 1S 1.10314 137 2S 0.88541 138 2PX 0.21649 139 2PY 0.22104 140 2PZ 0.22393 141 3S 0.74649 142 3PX 0.49989 143 3PY 0.49124 144 3PZ 0.49184 145 4S 0.44737 146 4PX 0.26991 147 4PY 0.29658 148 4PZ 0.31220 149 5S 0.25086 150 5PX 0.01221 151 5PY 0.01275 152 5PZ 0.01349 153 6D 0 0.00217 154 6D+1 0.00143 155 6D-1 0.00359 156 6D+2 0.00155 157 6D-2 0.00380 158 7D 0 0.00328 159 7D+1 0.01012 160 7D-1 0.00646 161 7D+2 0.01077 162 7D-2 0.01151 163 7 H 1S 0.27763 164 2S 0.49655 165 3S 0.07390 166 4PX 0.00574 167 4PY 0.00740 168 4PZ 0.01132 169 8 H 1S 0.27964 170 2S 0.49975 171 3S 0.08038 172 4PX 0.00449 173 4PY 0.00979 174 4PZ 0.01078 175 9 H 1S 0.27769 176 2S 0.49669 177 3S 0.07355 178 4PX 0.01029 179 4PY 0.00863 180 4PZ 0.00555 181 10 H 1S 0.28047 182 2S 0.52186 183 3S 0.09439 184 4PX 0.00393 185 4PY 0.01102 186 4PZ 0.01171 187 11 H 1S 0.27987 188 2S 0.51728 189 3S 0.09155 190 4PX 0.00379 191 4PY 0.01119 192 4PZ 0.01201 193 12 H 1S 0.27735 194 2S 0.51229 195 3S 0.09982 196 4PX 0.00348 197 4PY 0.00544 198 4PZ 0.01447 199 13 H 1S 0.27817 200 2S 0.50157 201 3S 0.06343 202 4PX 0.00598 203 4PY 0.00654 204 4PZ 0.01252 205 14 H 1S 0.27694 206 2S 0.50642 207 3S 0.08019 208 4PX 0.00479 209 4PY 0.01158 210 4PZ 0.00905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284291 -0.075190 -0.046548 -0.056473 0.522311 0.063743 2 C -0.075190 5.319055 0.287336 -0.006915 0.098401 -0.094499 3 C -0.046548 0.287336 4.828800 0.440137 0.021556 0.008318 4 O -0.056473 -0.006915 0.440137 8.029984 -0.002395 -0.000663 5 C 0.522311 0.098401 0.021556 -0.002395 4.949932 0.119219 6 C 0.063743 -0.094499 0.008318 -0.000663 0.119219 5.241389 7 H -0.016000 0.003221 0.000383 -0.000003 -0.011946 0.387933 8 H 0.006034 -0.000937 0.001911 -0.000014 -0.084269 0.441594 9 H -0.012085 -0.001344 -0.000659 0.000003 -0.029632 0.406972 10 H -0.047474 -0.015598 0.004929 -0.000067 0.388290 -0.025867 11 H 0.374052 -0.028505 0.011966 0.001572 -0.038244 -0.007084 12 H -0.004016 -0.081475 0.396223 -0.068708 0.017400 0.005638 13 H -0.031434 0.437249 -0.066361 0.002394 0.003318 -0.001678 14 H -0.101529 0.442582 -0.016384 0.000006 0.004140 0.004501 7 8 9 10 11 12 1 C -0.016000 0.006034 -0.012085 -0.047474 0.374052 -0.004016 2 C 0.003221 -0.000937 -0.001344 -0.015598 -0.028505 -0.081475 3 C 0.000383 0.001911 -0.000659 0.004929 0.011966 0.396223 4 O -0.000003 -0.000014 0.000003 -0.000067 0.001572 -0.068708 5 C -0.011946 -0.084269 -0.029632 0.388290 -0.038244 0.017400 6 C 0.387933 0.441594 0.406972 -0.025867 -0.007084 0.005638 7 H 0.576080 -0.027567 -0.037246 -0.002199 0.000097 -0.000096 8 H -0.027567 0.562263 -0.027440 0.006522 0.006679 -0.000008 9 H -0.037246 -0.027440 0.576471 -0.002674 -0.000103 0.000015 10 H -0.002199 0.006522 -0.002674 0.602912 0.008391 -0.000360 11 H 0.000097 0.006679 -0.000103 0.008391 0.584148 0.000227 12 H -0.000096 -0.000008 0.000015 -0.000360 0.000227 0.642025 13 H -0.000037 -0.000001 0.000094 0.000111 -0.004317 0.006426 14 H -0.000069 0.000061 0.000014 0.006459 0.006804 -0.000430 13 14 1 C -0.031434 -0.101529 2 C 0.437249 0.442582 3 C -0.066361 -0.016384 4 O 0.002394 0.000006 5 C 0.003318 0.004140 6 C -0.001678 0.004501 7 H -0.000037 -0.000069 8 H -0.000001 0.000061 9 H 0.000094 0.000014 10 H 0.000111 0.006459 11 H -0.004317 0.006804 12 H 0.006426 -0.000430 13 H 0.556538 -0.034081 14 H -0.034081 0.576902 Mulliken charges: 1 1 C 0.140320 2 C -0.283379 3 C 0.128393 4 O -0.338859 5 C 0.041919 6 C -0.549515 7 H 0.127448 8 H 0.115172 9 H 0.127615 10 H 0.076625 11 H 0.084318 12 H 0.087140 13 H 0.131779 14 H 0.111024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224638 2 C -0.040576 3 C 0.215533 4 O -0.338859 5 C 0.118545 6 C -0.179280 Electronic spatial extent (au): = 886.6428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0545 Y= 0.9321 Z= 0.8724 Tot= 3.3106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9995 YY= -37.2549 ZZ= -36.3028 XY= -3.1825 XZ= -1.3212 YZ= 0.9278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1471 YY= 2.5975 ZZ= 3.5496 XY= -3.1825 XZ= -1.3212 YZ= 0.9278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.6713 YYY= -0.4616 ZZZ= 0.2654 XYY= -2.4575 XXY= 7.9064 XXZ= 5.9933 XZZ= -4.0756 YZZ= -0.9991 YYZ= 0.4765 XYZ= 1.7675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1079.9283 YYYY= -114.7650 ZZZZ= -88.4976 XXXY= -19.6722 XXXZ= -7.4370 YYYX= 1.7430 YYYZ= 3.1688 ZZZX= 1.4765 ZZZY= 1.0899 XXYY= -184.7025 XXZZ= -175.4368 YYZZ= -31.0730 XXYZ= -0.4180 YYXZ= 1.3676 ZZXY= -0.6855 N-N= 2.111910195207D+02 E-N=-1.052634433546D+03 KE= 2.694815186093D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.131152 29.128551 2 O -10.267116 15.956219 3 O -10.190698 15.954133 4 O -10.187121 15.952600 5 O -10.185342 15.955146 6 O -10.176860 15.954672 7 O -1.061286 2.732768 8 O -0.825682 1.484820 9 O -0.763862 1.457224 10 O -0.679479 1.557245 11 O -0.590855 1.513938 12 O -0.566765 1.188337 13 O -0.494066 1.433507 14 O -0.472936 1.136412 15 O -0.452283 1.993994 16 O -0.442932 1.402220 17 O -0.425143 0.996033 18 O -0.408460 1.413544 19 O -0.386171 1.411713 20 O -0.379102 1.376221 21 O -0.358189 1.384784 22 O -0.282467 1.629950 23 O -0.256176 1.726729 24 V -0.047289 1.636656 25 V 0.001988 0.542784 26 V 0.005238 0.959377 27 V 0.016405 0.452331 28 V 0.022611 0.315681 29 V 0.027871 0.304042 30 V 0.044793 0.335677 31 V 0.056222 0.291439 32 V 0.056869 0.271902 33 V 0.062318 0.346525 34 V 0.066328 0.358434 35 V 0.080637 0.316001 36 V 0.089763 0.317594 37 V 0.097615 0.303636 38 V 0.100726 0.334398 39 V 0.111746 0.397168 40 V 0.132499 0.382046 41 V 0.139134 0.434267 42 V 0.153554 0.546155 43 V 0.155668 0.504938 44 V 0.166808 0.570529 45 V 0.176064 0.614230 46 V 0.188457 0.697534 47 V 0.193095 0.701186 48 V 0.199627 0.776786 49 V 0.206406 0.775790 50 V 0.211872 0.673464 51 V 0.216496 0.757942 52 V 0.237303 1.023254 53 V 0.241678 0.957190 54 V 0.247032 1.138926 55 V 0.268313 0.796206 56 V 0.284962 0.877743 57 V 0.294536 0.938472 58 V 0.310130 1.051731 59 V 0.317235 0.893613 60 V 0.331923 1.088980 61 V 0.388745 1.043041 62 V 0.407076 1.000456 63 V 0.411228 0.957127 64 V 0.414398 1.002443 65 V 0.430040 1.295712 66 V 0.468545 1.284793 67 V 0.469237 1.319569 68 V 0.490318 1.386752 69 V 0.512974 1.546836 70 V 0.520190 1.783607 71 V 0.528953 1.476574 72 V 0.554655 1.504141 73 V 0.573410 1.426774 74 V 0.587108 1.535011 75 V 0.589409 1.633488 76 V 0.597527 1.693240 77 V 0.602755 1.651536 78 V 0.621185 1.467718 79 V 0.642678 1.490184 80 V 0.654073 1.866172 81 V 0.655952 1.819504 82 V 0.679717 1.653577 83 V 0.698304 1.826421 84 V 0.704806 1.691992 85 V 0.708929 2.014078 86 V 0.733978 1.715975 87 V 0.745797 1.745324 88 V 0.763920 1.905371 89 V 0.775967 1.628158 90 V 0.794989 1.692943 91 V 0.824677 1.723505 92 V 0.836940 1.970181 93 V 0.844682 1.781998 94 V 0.902807 1.703984 95 V 0.920922 1.538880 96 V 0.942068 1.611642 97 V 0.999273 1.714119 98 V 1.037528 1.844829 99 V 1.066875 1.920423 100 V 1.078979 1.827851 101 V 1.094759 1.812431 102 V 1.109312 2.184613 103 V 1.124743 2.355827 104 V 1.142633 1.864398 105 V 1.152284 1.986239 106 V 1.181317 2.251926 107 V 1.195730 2.134398 108 V 1.239688 2.141178 109 V 1.280437 2.331491 110 V 1.282690 2.325140 111 V 1.311844 2.378377 112 V 1.348443 2.545573 113 V 1.372389 2.596011 114 V 1.416159 2.721230 115 V 1.448328 2.336763 116 V 1.457749 2.366945 117 V 1.474482 2.675822 118 V 1.502768 2.461251 119 V 1.553385 3.110900 120 V 1.556874 3.052532 121 V 1.607350 2.588862 122 V 1.664289 2.484560 123 V 1.688131 2.473108 124 V 1.712496 2.529104 125 V 1.784819 2.624711 126 V 1.799470 2.592467 127 V 1.848184 2.667693 128 V 1.893427 2.574222 129 V 1.918195 2.887317 130 V 1.979803 3.197511 131 V 2.035052 3.127184 132 V 2.046924 3.079891 133 V 2.088895 3.425935 134 V 2.150642 3.700246 135 V 2.190290 3.515841 136 V 2.193848 3.686217 137 V 2.248558 3.659959 138 V 2.267957 3.580695 139 V 2.300678 4.051558 140 V 2.316099 4.086537 141 V 2.333121 4.097141 142 V 2.348566 3.542074 143 V 2.364933 3.412030 144 V 2.471196 3.476140 145 V 2.483192 3.633260 146 V 2.505304 3.890725 147 V 2.541423 4.027479 148 V 2.588467 3.874031 149 V 2.629509 4.096662 150 V 2.663004 4.076644 151 V 2.707383 4.397525 152 V 2.741927 4.416811 153 V 2.782044 5.520717 154 V 2.797816 4.926488 155 V 2.805735 4.840930 156 V 2.839641 4.462076 157 V 2.884165 4.851253 158 V 2.917888 5.712306 159 V 2.982629 5.850007 160 V 2.999515 5.854099 161 V 3.128004 5.614084 162 V 3.167357 5.343832 163 V 3.189543 5.982671 164 V 3.199443 5.253781 165 V 3.210785 5.675547 166 V 3.263990 5.513864 167 V 3.283542 5.431169 168 V 3.314855 5.482578 169 V 3.324600 5.219428 170 V 3.344451 5.803446 171 V 3.350887 5.405364 172 V 3.391796 5.392484 173 V 3.441014 5.639250 174 V 3.451390 5.906370 175 V 3.461909 5.893280 176 V 3.496061 5.795765 177 V 3.538032 5.599480 178 V 3.549089 5.410583 179 V 3.551293 6.185819 180 V 3.620797 6.034659 181 V 3.644015 5.866345 182 V 3.664571 5.717632 183 V 3.721274 5.707477 184 V 3.742495 5.900564 185 V 3.797457 5.851387 186 V 3.826712 5.725027 187 V 3.865445 5.898636 188 V 3.948009 6.434112 189 V 4.001301 5.979732 190 V 4.201454 6.231973 191 V 4.255801 6.425554 192 V 4.303471 6.644508 193 V 4.378045 6.869345 194 V 4.396171 7.195232 195 V 4.470537 7.043740 196 V 4.910210 7.683089 197 V 5.052210 11.772221 198 V 5.182312 11.741806 199 V 5.972035 12.324862 200 V 6.790863 10.199081 201 V 6.832023 10.245050 202 V 7.015314 10.440249 203 V 7.187254 10.601915 204 V 7.208499 10.645071 205 V 23.722408 60.271472 206 V 23.937170 60.323575 207 V 23.987781 60.380767 208 V 24.030584 60.439436 209 V 24.206794 60.473364 210 V 49.949301 123.696572 Total kinetic energy from orbitals= 2.694815186093D+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: C5H8O Isomer 3 lowest energy conformer Storage needed: 133260 in NPA, 177253 in NBO (********** available) GSVD: LWork= 17196 too small for GESVD, short by 35586 words or 35586 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99900 -10.04097 2 C 1 S Val( 2S) 0.95999 -0.18936 3 C 1 S Ryd( 3S) 0.00267 0.78308 4 C 1 S Ryd( 4S) 0.00038 1.03084 5 C 1 S Ryd( 5S) 0.00000 22.34884 6 C 1 px Val( 2p) 1.03641 -0.06784 7 C 1 px Ryd( 4p) 0.00410 0.72013 8 C 1 px Ryd( 3p) 0.00045 0.54968 9 C 1 px Ryd( 5p) 0.00014 3.39844 10 C 1 py Val( 2p) 1.08009 -0.09024 11 C 1 py Ryd( 4p) 0.00357 0.70143 12 C 1 py Ryd( 3p) 0.00030 0.36976 13 C 1 py Ryd( 5p) 0.00006 3.03253 14 C 1 pz Val( 2p) 1.10473 -0.08967 15 C 1 pz Ryd( 4p) 0.00304 0.68609 16 C 1 pz Ryd( 3p) 0.00035 0.37946 17 C 1 pz Ryd( 5p) 0.00011 3.15027 18 C 1 dxy Ryd( 3d) 0.00063 1.84942 19 C 1 dxy Ryd( 4d) 0.00017 3.00621 20 C 1 dxz Ryd( 3d) 0.00083 2.02595 21 C 1 dxz Ryd( 4d) 0.00020 3.12049 22 C 1 dyz Ryd( 3d) 0.00090 1.84710 23 C 1 dyz Ryd( 4d) 0.00037 2.98237 24 C 1 dx2y2 Ryd( 3d) 0.00067 1.99908 25 C 1 dx2y2 Ryd( 4d) 0.00030 3.12314 26 C 1 dz2 Ryd( 3d) 0.00041 1.72010 27 C 1 dz2 Ryd( 4d) 0.00027 2.82376 28 C 2 S Cor( 1S) 1.99922 -10.05148 29 C 2 S Val( 2S) 1.05984 -0.25835 30 C 2 S Ryd( 3S) 0.00236 0.84984 31 C 2 S Ryd( 4S) 0.00028 0.91616 32 C 2 S Ryd( 5S) 0.00000 23.22129 33 C 2 px Val( 2p) 1.09339 -0.10847 34 C 2 px Ryd( 4p) 0.00368 0.71757 35 C 2 px Ryd( 3p) 0.00033 0.42369 36 C 2 px Ryd( 5p) 0.00009 3.11838 37 C 2 py Val( 2p) 1.13646 -0.12124 38 C 2 py Ryd( 4p) 0.00099 0.60795 39 C 2 py Ryd( 3p) 0.00025 0.31507 40 C 2 py Ryd( 5p) 0.00014 3.09548 41 C 2 pz Val( 2p) 1.19925 -0.11401 42 C 2 pz Ryd( 4p) 0.00424 0.78712 43 C 2 pz Ryd( 3p) 0.00014 0.30573 44 C 2 pz Ryd( 5p) 0.00010 3.12520 45 C 2 dxy Ryd( 3d) 0.00144 1.77808 46 C 2 dxy Ryd( 4d) 0.00007 3.27925 47 C 2 dxz Ryd( 3d) 0.00095 1.62799 48 C 2 dxz Ryd( 4d) 0.00018 2.99390 49 C 2 dyz Ryd( 3d) 0.00117 1.70832 50 C 2 dyz Ryd( 4d) 0.00018 3.20437 51 C 2 dx2y2 Ryd( 3d) 0.00038 1.58963 52 C 2 dx2y2 Ryd( 4d) 0.00033 2.99854 53 C 2 dz2 Ryd( 3d) 0.00095 1.62831 54 C 2 dz2 Ryd( 4d) 0.00013 2.99651 55 C 3 S Cor( 1S) 1.99949 -10.14764 56 C 3 S Val( 2S) 0.93858 -0.21959 57 C 3 S Ryd( 3S) 0.01045 0.69225 58 C 3 S Ryd( 4S) 0.00019 2.01360 59 C 3 S Ryd( 5S) 0.00002 21.41188 60 C 3 px Val( 2p) 0.78646 -0.04288 61 C 3 px Ryd( 4p) 0.01130 1.02572 62 C 3 px Ryd( 3p) 0.00079 0.46624 63 C 3 px Ryd( 5p) 0.00010 2.52247 64 C 3 py Val( 2p) 0.81966 -0.09878 65 C 3 py Ryd( 4p) 0.00268 0.90749 66 C 3 py Ryd( 3p) 0.00059 0.29794 67 C 3 py Ryd( 5p) 0.00016 2.38292 68 C 3 pz Val( 2p) 0.95847 -0.08236 69 C 3 pz Ryd( 4p) 0.00240 1.08812 70 C 3 pz Ryd( 3p) 0.00048 0.43634 71 C 3 pz Ryd( 5p) 0.00014 2.42053 72 C 3 dxy Ryd( 4d) 0.00111 3.00796 73 C 3 dxy Ryd( 3d) 0.00004 2.53210 74 C 3 dxz Ryd( 4d) 0.00122 3.15280 75 C 3 dxz Ryd( 3d) 0.00005 2.63056 76 C 3 dyz Ryd( 4d) 0.00062 2.84441 77 C 3 dyz Ryd( 3d) 0.00008 2.52434 78 C 3 dx2y2 Ryd( 4d) 0.00091 2.96069 79 C 3 dx2y2 Ryd( 3d) 0.00008 2.39545 80 C 3 dz2 Ryd( 4d) 0.00107 2.93026 81 C 3 dz2 Ryd( 3d) 0.00003 2.42335 82 O 4 S Cor( 1S) 1.99975 -18.86696 83 O 4 S Val( 2S) 1.70146 -0.90865 84 O 4 S Ryd( 3S) 0.00262 1.04336 85 O 4 S Ryd( 4S) 0.00027 1.36651 86 O 4 S Ryd( 5S) 0.00000 49.50338 87 O 4 px Val( 2p) 1.54965 -0.30557 88 O 4 px Ryd( 3p) 0.00117 0.64404 89 O 4 px Ryd( 4p) 0.00012 0.97101 90 O 4 px Ryd( 5p) 0.00008 5.44061 91 O 4 py Val( 2p) 1.54986 -0.27146 92 O 4 py Ryd( 3p) 0.00275 0.55577 93 O 4 py Ryd( 4p) 0.00002 0.93070 94 O 4 py Ryd( 5p) 0.00002 5.04525 95 O 4 pz Val( 2p) 1.70377 -0.28240 96 O 4 pz Ryd( 3p) 0.00353 0.57986 97 O 4 pz Ryd( 4p) 0.00008 0.89586 98 O 4 pz Ryd( 5p) 0.00002 5.13510 99 O 4 dxy Ryd( 3d) 0.00447 1.70764 100 O 4 dxy Ryd( 4d) 0.00005 6.88711 101 O 4 dxz Ryd( 3d) 0.00569 1.88346 102 O 4 dxz Ryd( 4d) 0.00005 6.94959 103 O 4 dyz Ryd( 3d) 0.00154 1.57483 104 O 4 dyz Ryd( 4d) 0.00000 6.77217 105 O 4 dx2y2 Ryd( 3d) 0.00486 1.75911 106 O 4 dx2y2 Ryd( 4d) 0.00001 6.88707 107 O 4 dz2 Ryd( 3d) 0.00289 1.64518 108 O 4 dz2 Ryd( 4d) 0.00005 6.83042 109 C 5 S Cor( 1S) 1.99905 -10.04156 110 C 5 S Val( 2S) 0.96458 -0.19160 111 C 5 S Ryd( 3S) 0.00241 0.79537 112 C 5 S Ryd( 4S) 0.00032 0.85278 113 C 5 S Ryd( 5S) 0.00000 22.35186 114 C 5 px Val( 2p) 1.05207 -0.06638 115 C 5 px Ryd( 4p) 0.00422 0.71286 116 C 5 px Ryd( 3p) 0.00045 0.57319 117 C 5 px Ryd( 5p) 0.00015 3.28031 118 C 5 py Val( 2p) 1.05277 -0.08764 119 C 5 py Ryd( 4p) 0.00290 0.68542 120 C 5 py Ryd( 3p) 0.00032 0.45254 121 C 5 py Ryd( 5p) 0.00008 2.94455 122 C 5 pz Val( 2p) 1.07669 -0.08532 123 C 5 pz Ryd( 4p) 0.00297 0.66182 124 C 5 pz Ryd( 3p) 0.00025 0.41821 125 C 5 pz Ryd( 5p) 0.00010 3.05606 126 C 5 dxy Ryd( 3d) 0.00075 2.00563 127 C 5 dxy Ryd( 4d) 0.00011 2.85791 128 C 5 dxz Ryd( 3d) 0.00085 2.14644 129 C 5 dxz Ryd( 4d) 0.00017 2.93149 130 C 5 dyz Ryd( 3d) 0.00081 1.98343 131 C 5 dyz Ryd( 4d) 0.00039 2.82391 132 C 5 dx2y2 Ryd( 3d) 0.00063 2.12116 133 C 5 dx2y2 Ryd( 4d) 0.00036 2.94492 134 C 5 dz2 Ryd( 3d) 0.00036 1.86501 135 C 5 dz2 Ryd( 4d) 0.00019 2.68058 136 C 6 S Cor( 1S) 1.99934 -10.03482 137 C 6 S Val( 2S) 1.08740 -0.26100 138 C 6 S Ryd( 3S) 0.00171 0.70973 139 C 6 S Ryd( 4S) 0.00012 0.77237 140 C 6 S Ryd( 5S) 0.00000 23.13215 141 C 6 px Val( 2p) 1.11800 -0.10200 142 C 6 px Ryd( 4p) 0.00198 0.50590 143 C 6 px Ryd( 3p) 0.00022 0.42005 144 C 6 px Ryd( 5p) 0.00007 2.97628 145 C 6 py Val( 2p) 1.17942 -0.10436 146 C 6 py Ryd( 4p) 0.00114 0.51909 147 C 6 py Ryd( 3p) 0.00008 0.42368 148 C 6 py Ryd( 5p) 0.00008 3.01313 149 C 6 pz Val( 2p) 1.20563 -0.10489 150 C 6 pz Ryd( 4p) 0.00184 0.53628 151 C 6 pz Ryd( 3p) 0.00003 0.41896 152 C 6 pz Ryd( 5p) 0.00006 3.02182 153 C 6 dxy Ryd( 3d) 0.00153 1.96775 154 C 6 dxy Ryd( 4d) 0.00004 2.96116 155 C 6 dxz Ryd( 3d) 0.00051 1.72405 156 C 6 dxz Ryd( 4d) 0.00005 2.70955 157 C 6 dyz Ryd( 3d) 0.00131 1.94907 158 C 6 dyz Ryd( 4d) 0.00009 2.95862 159 C 6 dx2y2 Ryd( 3d) 0.00042 1.76147 160 C 6 dx2y2 Ryd( 4d) 0.00011 2.75794 161 C 6 dz2 Ryd( 3d) 0.00102 1.80665 162 C 6 dz2 Ryd( 4d) 0.00004 2.80606 163 H 7 S Val( 1S) 0.78864 0.02074 164 H 7 S Ryd( 2S) 0.00089 0.57257 165 H 7 S Ryd( 3S) 0.00009 2.20057 166 H 7 px Ryd( 2p) 0.00013 2.08035 167 H 7 py Ryd( 2p) 0.00014 2.14287 168 H 7 pz Ryd( 2p) 0.00019 2.51837 169 H 8 S Val( 1S) 0.79483 0.02375 170 H 8 S Ryd( 2S) 0.00121 0.71478 171 H 8 S Ryd( 3S) 0.00008 2.04461 172 H 8 px Ryd( 2p) 0.00012 2.08503 173 H 8 py Ryd( 2p) 0.00018 2.32593 174 H 8 pz Ryd( 2p) 0.00020 2.40470 175 H 9 S Val( 1S) 0.78903 0.02084 176 H 9 S Ryd( 2S) 0.00091 0.57791 177 H 9 S Ryd( 3S) 0.00009 2.19665 178 H 9 px Ryd( 2p) 0.00020 2.44259 179 H 9 py Ryd( 2p) 0.00015 2.32725 180 H 9 pz Ryd( 2p) 0.00011 1.97447 181 H 10 S Val( 1S) 0.81370 0.02826 182 H 10 S Ryd( 2S) 0.00120 0.95244 183 H 10 S Ryd( 3S) 0.00011 1.94610 184 H 10 px Ryd( 2p) 0.00010 2.37819 185 H 10 py Ryd( 2p) 0.00032 2.37539 186 H 10 pz Ryd( 2p) 0.00030 2.42856 187 H 11 S Val( 1S) 0.80398 0.03633 188 H 11 S Ryd( 2S) 0.00115 1.01661 189 H 11 S Ryd( 3S) 0.00013 1.88019 190 H 11 px Ryd( 2p) 0.00009 2.38922 191 H 11 py Ryd( 2p) 0.00033 2.38006 192 H 11 pz Ryd( 2p) 0.00031 2.45673 193 H 12 S Val( 1S) 0.89495 -0.03391 194 H 12 S Ryd( 2S) 0.00355 0.41594 195 H 12 S Ryd( 3S) 0.00015 2.21080 196 H 12 px Ryd( 2p) 0.00012 2.08421 197 H 12 py Ryd( 2p) 0.00024 1.95411 198 H 12 pz Ryd( 2p) 0.00057 2.54098 199 H 13 S Val( 1S) 0.77258 0.02473 200 H 13 S Ryd( 2S) 0.00198 0.88012 201 H 13 S Ryd( 3S) 0.00010 1.98697 202 H 13 px Ryd( 2p) 0.00018 2.24413 203 H 13 py Ryd( 2p) 0.00015 2.22007 204 H 13 pz Ryd( 2p) 0.00025 2.60443 205 H 14 S Val( 1S) 0.77918 0.00626 206 H 14 S Ryd( 2S) 0.00164 0.82613 207 H 14 S Ryd( 3S) 0.00009 2.02622 208 H 14 px Ryd( 2p) 0.00015 2.16587 209 H 14 py Ryd( 2p) 0.00026 2.50860 210 H 14 pz Ryd( 2p) 0.00019 2.33355 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 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 -0.20013 1.99900 4.18123 0.01990 6.20013 C 2 -0.50654 1.99922 4.48894 0.01838 6.50654 C 3 0.46285 1.99949 3.50316 0.03450 5.53715 O 4 -0.53476 1.99975 6.50475 0.03026 8.53476 C 5 -0.16395 1.99905 4.14611 0.01879 6.16395 C 6 -0.60225 1.99934 4.59045 0.01246 6.60225 H 7 0.20992 0.00000 0.78864 0.00144 0.79008 H 8 0.20338 0.00000 0.79483 0.00179 0.79662 H 9 0.20951 0.00000 0.78903 0.00146 0.79049 H 10 0.18427 0.00000 0.81370 0.00203 0.81573 H 11 0.19402 0.00000 0.80398 0.00200 0.80598 H 12 0.10042 0.00000 0.89495 0.00463 0.89958 H 13 0.22477 0.00000 0.77258 0.00265 0.77523 H 14 0.21849 0.00000 0.77918 0.00233 0.78151 ======================================================================= * Total * 0.00000 11.99585 33.85153 0.15262 46.00000 Natural Population -------------------------------------------------------- Core 11.99585 ( 99.9654% of 12) Valence 33.85153 ( 99.5633% of 34) Natural Minimal Basis 45.84738 ( 99.6682% of 46) Natural Rydberg Basis 0.15262 ( 0.3318% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 2 [core]2S( 1.06)2p( 3.43)4p( 0.01) C 3 [core]2S( 0.94)2p( 2.56)3S( 0.01)4p( 0.02) O 4 [core]2S( 1.70)2p( 4.80)3p( 0.01)3d( 0.02) C 5 [core]2S( 0.96)2p( 3.18)4p( 0.01) C 6 [core]2S( 1.09)2p( 3.50) H 7 1S( 0.79) H 8 1S( 0.79) H 9 1S( 0.79) H 10 1S( 0.81) H 11 1S( 0.80) H 12 1S( 0.89) H 13 1S( 0.77) H 14 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 45.07840 0.92160 6 16 0 1 2 1 0.07 2(2) 1.90 45.07840 0.92160 6 16 0 1 2 1 0.07 3(1) 1.80 45.53127 0.46873 6 15 0 2 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99585 ( 99.965% of 12) Valence Lewis 33.53542 ( 98.634% of 34) ================== ============================ Total Lewis 45.53127 ( 98.981% of 46) ----------------------------------------------------- Valence non-Lewis 0.38314 ( 0.833% of 46) Rydberg non-Lewis 0.08560 ( 0.186% of 46) ================== ============================ Total non-Lewis 0.46873 ( 1.019% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96842) BD ( 1) C 1 - C 2 ( 48.53%) 0.6967* C 1 s( 32.32%)p 2.09( 67.60%)d 0.00( 0.07%) 0.0001 0.5685 -0.0020 -0.0053 -0.0000 -0.7126 0.0099 0.0135 0.0057 0.3849 -0.0001 -0.0055 0.0002 0.1393 0.0184 -0.0066 0.0009 -0.0160 -0.0028 -0.0084 -0.0008 0.0116 -0.0062 0.0111 -0.0001 -0.0095 -0.0019 ( 51.47%) 0.7174* C 2 s( 29.37%)p 2.40( 70.54%)d 0.00( 0.09%) 0.0002 0.5416 0.0214 0.0014 -0.0001 0.7339 -0.0082 -0.0091 -0.0003 -0.3783 -0.0044 0.0058 -0.0015 -0.1523 0.0172 -0.0025 -0.0004 -0.0221 -0.0003 -0.0039 -0.0018 0.0010 0.0030 0.0063 0.0043 -0.0175 0.0030 2. (1.98499) BD ( 1) C 1 - C 5 ( 50.06%) 0.7075* C 1 s( 39.96%)p 1.50( 59.93%)d 0.00( 0.11%) 0.0001 0.6316 -0.0263 0.0025 0.0003 0.6365 -0.0319 -0.0054 0.0009 0.0910 0.0034 -0.0022 0.0030 0.4298 -0.0080 -0.0052 0.0040 0.0045 0.0034 0.0248 0.0030 0.0103 -0.0047 0.0185 0.0016 -0.0004 -0.0011 ( 49.94%) 0.7067* C 5 s( 39.80%)p 1.51( 60.09%)d 0.00( 0.11%) 0.0001 0.6305 -0.0207 0.0037 0.0002 -0.6634 0.0265 0.0076 0.0001 -0.1562 -0.0039 0.0018 -0.0035 -0.3681 0.0101 0.0056 -0.0033 0.0065 0.0028 0.0236 0.0022 0.0105 -0.0048 0.0187 0.0015 -0.0031 -0.0005 3. (1.95261) BD ( 2) C 1 - C 5 ( 51.45%) 0.7173* C 1 s( 0.13%)p99.99( 99.82%)d 0.40( 0.05%) -0.0002 0.0343 -0.0086 0.0031 -0.0000 0.2904 0.0103 0.0030 0.0002 0.7161 0.0197 0.0086 0.0024 -0.6325 -0.0198 -0.0105 -0.0024 0.0142 0.0020 -0.0063 -0.0020 0.0080 -0.0002 0.0012 0.0016 -0.0133 -0.0025 ( 48.55%) 0.6968* C 5 s( 0.08%)p99.99( 99.86%)d 0.84( 0.06%) 0.0000 0.0276 -0.0017 0.0017 0.0003 0.2324 0.0113 0.0029 0.0015 0.7035 0.0192 0.0097 0.0041 -0.6698 -0.0192 -0.0086 -0.0036 -0.0164 0.0001 0.0126 -0.0007 -0.0053 -0.0012 -0.0029 0.0014 0.0132 0.0018 4. (1.97332) BD ( 1) C 1 - H 11 ( 59.88%) 0.7738* C 1 s( 27.62%)p 2.62( 72.32%)d 0.00( 0.06%) 0.0003 -0.5249 -0.0264 -0.0020 0.0003 0.0137 -0.0042 0.0003 0.0002 0.5737 0.0065 0.0006 -0.0007 0.6275 0.0034 0.0018 -0.0004 0.0015 -0.0018 0.0020 0.0004 -0.0206 -0.0045 0.0101 0.0047 -0.0042 -0.0055 ( 40.12%) 0.6334* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0032 -0.0005 0.0028 -0.0152 -0.0149 5. (1.97936) BD ( 1) C 2 - C 3 ( 52.22%) 0.7226* C 2 s( 25.55%)p 2.91( 74.33%)d 0.00( 0.12%) -0.0001 -0.5053 -0.0127 0.0007 0.0002 0.5837 -0.0149 -0.0049 -0.0033 0.5422 0.0034 -0.0065 0.0014 -0.3289 0.0108 0.0014 -0.0002 -0.0239 -0.0013 0.0164 -0.0015 0.0127 0.0016 0.0034 -0.0012 0.0131 -0.0041 ( 47.78%) 0.6913* C 3 s( 37.36%)p 1.68( 62.60%)d 0.00( 0.04%) -0.0003 -0.6112 -0.0054 0.0022 -0.0013 -0.5039 -0.0030 0.0146 0.0019 -0.5122 0.0033 0.0071 0.0000 0.3306 0.0060 -0.0068 -0.0000 -0.0109 0.0040 0.0128 -0.0009 0.0067 -0.0031 0.0024 0.0018 0.0048 -0.0018 6. (1.97338) BD ( 1) C 2 - H 13 ( 61.34%) 0.7832* C 2 s( 23.15%)p 3.32( 76.79%)d 0.00( 0.06%) -0.0001 0.4808 -0.0173 0.0013 0.0003 -0.3247 -0.0081 -0.0007 0.0017 0.3519 -0.0069 0.0065 0.0020 -0.7336 -0.0142 -0.0069 -0.0021 -0.0027 -0.0033 0.0138 0.0042 -0.0118 -0.0043 0.0027 -0.0024 0.0146 0.0040 ( 38.66%) 0.6217* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0034 0.0002 0.0091 -0.0073 0.0146 7. (1.96273) BD ( 1) C 2 - H 14 ( 60.69%) 0.7790* C 2 s( 22.01%)p 3.54( 77.91%)d 0.00( 0.08%) -0.0001 0.4688 -0.0166 0.0003 0.0001 0.1142 0.0094 -0.0015 -0.0003 0.6607 -0.0035 0.0059 0.0001 0.5736 0.0178 0.0025 0.0005 0.0046 0.0008 0.0043 0.0022 0.0234 0.0042 -0.0054 -0.0065 0.0117 -0.0025 ( 39.31%) 0.6270* H 14 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0023 0.0003 -0.0023 -0.0142 -0.0115 8. (1.99725) BD ( 1) C 3 - O 4 ( 34.21%) 0.5849* C 3 s( 32.55%)p 2.07( 67.32%)d 0.00( 0.13%) -0.0000 -0.5650 0.0792 0.0002 0.0022 0.6781 -0.0709 -0.0001 -0.0003 0.2508 -0.0299 0.0043 0.0008 0.3795 -0.0203 -0.0044 0.0003 -0.0127 0.0033 -0.0235 0.0049 -0.0105 -0.0003 -0.0189 0.0041 0.0074 -0.0002 ( 65.79%) 0.8111* O 4 s( 42.12%)p 1.36( 57.35%)d 0.01( 0.53%) -0.0000 -0.6484 0.0273 -0.0027 0.0001 -0.6692 0.0139 0.0003 0.0012 -0.1546 0.0032 0.0009 0.0003 -0.3186 0.0077 -0.0015 0.0003 -0.0247 -0.0015 -0.0471 -0.0024 -0.0157 -0.0005 -0.0439 -0.0021 0.0169 0.0007 9. (1.99119) BD ( 2) C 3 - O 4 ( 33.13%) 0.5756* C 3 s( 0.08%)p99.99( 99.78%)d 1.79( 0.14%) -0.0001 0.0274 -0.0070 0.0011 -0.0004 -0.4984 -0.0159 -0.0128 -0.0043 0.7430 0.0274 0.0172 0.0091 0.4419 0.0178 0.0113 0.0052 -0.0190 -0.0021 -0.0063 -0.0034 -0.0165 -0.0016 0.0238 0.0047 -0.0126 0.0003 ( 66.87%) 0.8177* O 4 s( 0.10%)p99.99( 99.51%)d 3.85( 0.39%) 0.0000 0.0316 -0.0013 -0.0003 -0.0000 -0.4325 0.0055 0.0010 0.0013 0.7644 -0.0106 0.0005 -0.0025 0.4729 -0.0065 0.0001 -0.0015 0.0340 0.0003 0.0140 0.0002 0.0289 0.0002 -0.0351 -0.0002 0.0208 0.0000 10. (1.98675) BD ( 1) C 3 - H 12 ( 56.96%) 0.7547* C 3 s( 30.44%)p 2.28( 69.49%)d 0.00( 0.07%) -0.0001 0.5502 0.0406 0.0014 -0.0002 0.1692 0.0119 -0.0041 0.0028 -0.3460 -0.0029 0.0039 0.0037 0.7390 0.0169 -0.0087 -0.0036 -0.0088 0.0014 0.0074 -0.0002 -0.0136 0.0001 -0.0051 0.0009 0.0180 -0.0011 ( 43.04%) 0.6560* H 12 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0118 0.0009 -0.0059 0.0113 -0.0233 11. (1.98560) BD ( 1) C 5 - C 6 ( 49.88%) 0.7063* C 5 s( 33.21%)p 2.01( 66.71%)d 0.00( 0.08%) -0.0001 0.5761 -0.0120 -0.0030 -0.0002 0.7096 -0.0198 -0.0082 -0.0053 -0.3816 -0.0054 0.0079 0.0019 -0.1308 -0.0143 0.0044 -0.0002 -0.0183 -0.0002 -0.0048 -0.0030 0.0129 -0.0084 0.0099 -0.0002 -0.0094 -0.0015 ( 50.12%) 0.7079* C 6 s( 30.58%)p 2.27( 69.32%)d 0.00( 0.10%) 0.0003 0.5523 0.0283 0.0021 0.0001 -0.7230 0.0116 0.0113 -0.0014 0.3897 -0.0118 -0.0056 0.0007 0.1350 -0.0081 -0.0015 0.0002 -0.0223 0.0007 -0.0081 0.0008 0.0046 0.0000 0.0140 0.0000 -0.0141 0.0002 12. (1.97283) BD ( 1) C 5 - H 10 ( 59.38%) 0.7706* C 5 s( 26.97%)p 2.71( 72.97%)d 0.00( 0.06%) -0.0003 0.5184 0.0307 -0.0009 -0.0001 0.0060 -0.0100 0.0025 0.0012 0.5772 0.0092 0.0007 -0.0008 0.6295 0.0066 0.0011 -0.0008 -0.0010 0.0009 -0.0032 0.0002 0.0196 0.0049 -0.0112 -0.0035 0.0068 0.0030 ( 40.62%) 0.6373* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0030 0.0005 0.0030 -0.0153 -0.0149 13. (1.97684) BD ( 1) C 6 - H 7 ( 60.40%) 0.7772* C 6 s( 22.84%)p 3.37( 77.06%)d 0.00( 0.10%) -0.0001 0.4779 -0.0083 0.0001 -0.0000 0.2652 -0.0070 0.0018 -0.0012 -0.4316 0.0042 -0.0025 -0.0004 0.7168 0.0116 0.0024 0.0006 -0.0072 0.0009 0.0112 0.0011 -0.0204 -0.0014 -0.0029 -0.0015 0.0190 -0.0007 ( 39.60%) 0.6292* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 -0.0001 -0.0057 0.0077 -0.0122 14. (1.98838) BD ( 1) C 6 - H 8 ( 60.23%) 0.7761* C 6 s( 23.80%)p 3.20( 76.12%)d 0.00( 0.08%) 0.0000 -0.4877 0.0101 0.0018 -0.0000 0.0613 0.0166 -0.0030 0.0009 0.5780 0.0004 0.0025 -0.0007 0.6504 0.0070 0.0016 -0.0005 -0.0040 -0.0010 -0.0061 0.0005 -0.0237 -0.0027 0.0080 0.0031 -0.0090 -0.0021 ( 39.77%) 0.6307* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0017 -0.0003 -0.0008 -0.0108 -0.0120 15. (1.97724) BD ( 1) C 6 - H 9 ( 60.40%) 0.7772* C 6 s( 22.86%)p 3.37( 77.04%)d 0.00( 0.10%) -0.0001 0.4781 -0.0085 0.0000 -0.0000 0.6329 -0.0036 0.0036 -0.0010 0.5710 0.0134 0.0015 0.0011 -0.2088 0.0032 -0.0014 -0.0006 0.0250 0.0015 -0.0078 -0.0005 -0.0074 -0.0013 -0.0009 0.0006 -0.0147 0.0016 ( 39.60%) 0.6293* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 -0.0001 -0.0120 -0.0093 0.0035 16. (1.99900) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0004 -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 17. (1.99922) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0002 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. (1.99949) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 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 19. (1.99975) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0003 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 20. (1.99906) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0001 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 21. (1.99933) CR ( 1) C 6 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 -0.0001 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. (1.98413) LP ( 1) O 4 s( 57.80%)p 0.73( 42.11%)d 0.00( 0.09%) -0.0004 0.7601 0.0155 -0.0015 0.0001 -0.5551 0.0039 0.0023 -0.0050 -0.1639 0.0015 0.0008 -0.0015 -0.2932 0.0014 0.0010 -0.0025 -0.0125 -0.0006 -0.0200 -0.0006 -0.0040 0.0001 -0.0174 -0.0005 0.0051 0.0001 23. (1.88041) LP ( 2) O 4 s( 0.02%)p99.99( 99.71%)d17.24( 0.28%) 0.0001 -0.0005 0.0090 0.0089 -0.0001 0.2260 0.0087 -0.0025 -0.0013 0.6009 0.0129 0.0004 -0.0009 -0.7645 -0.0139 -0.0028 0.0002 0.0302 -0.0015 -0.0292 0.0019 0.0031 -0.0003 0.0022 0.0001 -0.0311 0.0018 24. (0.00599) RY*( 1) C 1 s( 8.67%)p 9.30( 80.57%)d 1.24( 10.76%) -0.0000 0.0108 0.2899 0.0498 0.0076 0.0113 0.5026 0.0213 -0.0462 0.0153 -0.5858 0.0518 -0.0199 0.0215 -0.4397 0.0927 -0.0394 0.0034 0.1037 -0.0031 -0.0017 -0.0472 0.1932 -0.0071 -0.1748 -0.0227 0.1617 25. (0.00273) RY*( 2) C 1 s( 7.91%)p10.78( 85.25%)d 0.87( 6.85%) 0.0000 -0.0039 0.2792 -0.0326 0.0019 0.0052 -0.5489 -0.0603 0.0043 0.0275 -0.6104 0.1737 -0.0223 -0.0156 0.3753 0.0287 0.0390 -0.0896 -0.0967 0.0633 0.0553 -0.0454 0.0128 -0.1042 -0.0862 0.1342 -0.0743 26. (0.00185) RY*( 3) C 1 s( 17.49%)p 4.52( 79.14%)d 0.19( 3.37%) -0.0000 0.0081 0.4179 0.0105 0.0075 0.0335 0.5332 0.0172 -0.1696 0.0085 0.1301 -0.0381 -0.0074 0.0115 0.6602 -0.1324 -0.0699 0.0289 -0.0032 0.0312 0.0985 -0.0850 -0.0109 -0.0056 0.0427 0.0800 -0.0812 27. (0.00058) RY*( 4) C 1 s( 28.73%)p 1.30( 37.25%)d 1.18( 34.02%) -0.0000 -0.0047 0.4833 -0.2306 -0.0228 0.0060 -0.1915 0.3718 -0.1601 0.0074 0.2655 -0.0027 -0.0767 0.0127 -0.0824 0.2530 -0.1566 -0.0139 -0.0723 0.1123 -0.4592 0.2131 0.0055 0.0035 -0.1631 -0.1218 0.1562 28. (0.00055) RY*( 5) C 1 s( 48.91%)p 0.60( 29.22%)d 0.45( 21.87%) -0.0000 0.0093 0.1711 0.6775 -0.0272 -0.0101 -0.1466 -0.2696 0.0437 0.0040 0.2552 0.1713 -0.1975 0.0052 -0.0405 0.0032 -0.2466 -0.0392 -0.0989 0.0243 -0.0493 -0.2598 0.3187 -0.0083 -0.1375 -0.0618 0.1119 29. (0.00035) RY*( 6) C 1 s( 9.43%)p 3.44( 32.47%)d 6.16( 58.10%) -0.0000 0.0133 0.2291 -0.2040 -0.0026 -0.0168 0.0188 -0.3777 -0.0182 0.0095 0.1505 0.2559 0.0374 0.0137 -0.2607 0.1449 -0.0476 0.4161 -0.1680 0.1336 0.0499 0.0226 -0.0370 -0.3389 0.2860 0.3452 -0.2043 30. (0.00018) RY*( 7) C 1 s( 10.98%)p 3.78( 41.55%)d 4.32( 47.47%) -0.0000 0.0069 0.3149 0.0391 0.0953 0.0045 -0.1549 0.4309 0.2042 0.0070 0.1798 -0.1139 0.1681 0.0062 -0.1702 -0.0663 0.2388 -0.1509 0.2723 -0.0696 0.3259 -0.3244 0.1708 -0.2603 0.2162 0.1325 0.0142 31. (0.00014) RY*( 8) C 1 s( 8.39%)p 4.51( 37.85%)d 6.41( 53.76%) -0.0000 0.0047 -0.0965 0.2716 0.0280 -0.0074 -0.0955 0.3473 -0.2414 -0.0021 -0.1450 -0.3954 0.0804 -0.0017 0.0162 0.0637 -0.0479 0.6334 -0.2247 -0.1409 -0.0190 -0.0910 0.1180 0.0736 -0.0125 0.1168 -0.1559 32. (0.00012) RY*( 9) C 1 s( 7.08%)p 3.63( 25.71%)d 9.50( 67.21%) 0.0000 -0.0184 0.1333 0.2252 0.0438 -0.0179 -0.0811 0.1799 -0.0547 -0.0041 -0.0269 0.0702 -0.0781 -0.0029 -0.1721 -0.3859 -0.1567 0.1071 0.0443 0.5371 0.3311 0.2719 -0.3532 0.2305 0.0692 0.0087 0.0618 33. (0.00004) RY*(10) C 1 s( 7.50%)p 4.35( 32.63%)d 7.98( 59.87%) 34. (0.00004) RY*(11) C 1 s( 14.20%)p 3.26( 46.28%)d 2.78( 39.52%) 35. (0.00004) RY*(12) C 1 s( 6.92%)p 2.46( 17.01%)d10.99( 76.07%) 36. (0.00002) RY*(13) C 1 s( 1.03%)p51.75( 53.08%)d44.76( 45.90%) 37. (0.00000) RY*(14) C 1 s( 2.23%)p18.05( 40.27%)d25.78( 57.50%) 38. (0.00000) RY*(15) C 1 s( 1.05%)p40.15( 42.00%)d54.45( 56.96%) 39. (0.00000) RY*(16) C 1 s( 7.66%)p 6.63( 50.74%)d 5.43( 41.60%) 40. (0.00000) RY*(17) C 1 s( 0.26%)p99.99( 69.32%)d99.99( 30.42%) 41. (0.00000) RY*(18) C 1 s( 8.61%)p 0.63( 5.42%)d 9.98( 85.97%) 42. (0.00000) RY*(19) C 1 s( 0.87%)p34.19( 29.83%)d79.43( 69.30%) 43. (0.00000) RY*(20) C 1 s( 3.26%)p18.68( 60.90%)d10.99( 35.84%) 44. (0.00000) RY*(21) C 1 s( 97.13%)p 0.01( 1.37%)d 0.02( 1.50%) 45. (0.00000) RY*(22) C 1 s( 1.68%)p 1.48( 2.47%)d57.20( 95.85%) 46. (0.00685) RY*( 1) C 2 s( 0.34%)p99.99( 97.77%)d 5.63( 1.89%) 0.0000 -0.0028 0.0398 0.0413 0.0075 -0.0111 0.6557 0.0170 -0.0136 -0.0022 0.2781 -0.0489 -0.0099 -0.0238 0.6830 -0.0026 0.0178 0.0175 -0.0014 -0.0058 -0.0367 0.0159 0.1210 -0.0328 -0.0195 0.0070 -0.0286 47. (0.00161) RY*( 2) C 2 s( 60.54%)p 0.19( 11.61%)d 0.46( 27.86%) 0.0000 -0.0048 0.7778 -0.0174 0.0040 -0.0041 0.1684 -0.0332 0.0113 0.0354 -0.2342 0.0807 -0.1065 -0.0092 -0.0949 0.0580 0.0064 0.0408 0.1453 -0.2993 0.1198 -0.0148 -0.0080 -0.0484 0.3732 -0.0624 -0.0781 48. (0.00084) RY*( 3) C 2 s( 10.48%)p 2.96( 31.04%)d 5.58( 58.48%) 0.0000 -0.0053 -0.1410 0.2913 -0.0017 0.0137 0.2229 0.2759 -0.1031 0.0040 -0.3101 0.0962 -0.1213 -0.0116 -0.0944 -0.0986 0.1868 0.3698 0.0149 -0.2599 -0.1936 0.2118 -0.0672 0.4693 -0.1442 -0.1576 0.1657 49. (0.00057) RY*( 4) C 2 s( 16.41%)p 3.64( 59.74%)d 1.45( 23.85%) 0.0000 -0.0001 0.3605 0.1819 0.0316 -0.0153 -0.5206 0.0680 0.2383 0.0083 0.1382 -0.0410 -0.2359 0.0041 0.4099 -0.1064 -0.0947 0.2169 -0.0859 0.2444 -0.2454 -0.0504 -0.0188 0.2364 -0.0429 -0.0348 0.0478 50. (0.00049) RY*( 5) C 2 s( 24.47%)p 1.31( 31.94%)d 1.78( 43.59%) 0.0000 0.0026 0.2272 0.4394 0.0041 -0.0091 0.2221 -0.2533 -0.1016 -0.0004 0.2769 0.0316 -0.0298 0.0070 -0.3286 0.0210 0.0919 -0.2793 0.0675 0.4762 -0.0245 0.2224 -0.1309 0.1774 -0.1071 -0.1234 -0.0333 51. (0.00036) RY*( 6) C 2 s( 2.65%)p20.64( 54.71%)d16.08( 42.64%) -0.0000 0.0101 0.1337 -0.0845 0.0371 0.0293 0.1033 0.3834 -0.0329 0.0030 0.4561 -0.2297 -0.0896 -0.0090 -0.3338 0.0733 0.0427 0.5358 -0.1263 0.0606 0.1218 -0.0215 -0.0631 -0.2197 -0.1316 0.0879 -0.1647 52. (0.00021) RY*( 7) C 2 s( 20.23%)p 2.34( 47.32%)d 1.60( 32.45%) -0.0000 0.0007 0.0200 0.4487 -0.0236 -0.0071 -0.1821 0.4531 -0.1971 -0.0117 -0.2138 -0.0468 0.3081 -0.0012 0.2210 0.0030 -0.0639 -0.0997 0.1682 0.0884 0.3744 0.1436 -0.0025 -0.1405 -0.0339 0.0906 -0.2976 53. (0.00020) RY*( 8) C 2 s( 14.14%)p 3.02( 42.76%)d 3.05( 43.10%) 0.0000 -0.0030 -0.0082 0.3728 -0.0479 0.0090 0.0018 0.0721 0.0931 0.0187 0.3294 0.2838 0.2675 0.0064 -0.1206 0.1081 -0.3556 -0.0184 -0.0755 -0.2924 0.0810 -0.4496 0.1522 0.0736 0.0082 -0.1779 0.2654 54. (0.00018) RY*( 9) C 2 s( 0.57%)p98.95( 56.87%)d74.04( 42.55%) 0.0000 -0.0004 0.0651 -0.0018 -0.0387 -0.0099 -0.2342 -0.2254 0.0254 0.0035 0.3808 0.0943 0.3113 -0.0094 0.0925 -0.3317 0.3047 0.0300 0.0108 -0.4466 0.0774 0.4039 -0.1890 -0.0907 -0.0760 -0.0787 0.0068 55. (0.00012) RY*(10) C 2 s( 0.78%)p79.58( 62.47%)d46.81( 36.75%) -0.0000 -0.0082 -0.0219 0.0787 -0.0333 0.0185 0.2072 -0.2762 0.3308 -0.0100 -0.2471 0.2823 0.2576 0.0008 -0.0350 -0.3586 -0.2422 0.4010 -0.0532 0.2367 0.0650 -0.0614 -0.2346 -0.1068 -0.0355 0.2288 -0.1405 56. (0.00001) RY*(11) C 2 s( 2.73%)p29.88( 81.70%)d 5.69( 15.56%) 57. (0.00000) RY*(12) C 2 s( 1.12%)p55.20( 61.91%)d32.97( 36.97%) 58. (0.00001) RY*(13) C 2 s( 2.11%)p43.40( 91.61%)d 2.97( 6.28%) 59. (0.00001) RY*(14) C 2 s( 1.78%)p 2.34( 4.16%)d52.91( 94.07%) 60. (0.00000) RY*(15) C 2 s( 1.04%)p79.36( 82.23%)d16.15( 16.74%) 61. (0.00001) RY*(16) C 2 s( 2.98%)p11.06( 32.92%)d21.53( 64.10%) 62. (0.00000) RY*(17) C 2 s( 99.32%)p 0.01( 0.50%)d 0.00( 0.18%) 63. (0.00000) RY*(18) C 2 s( 0.37%)p20.71( 7.56%)d99.99( 92.07%) 64. (0.00001) RY*(19) C 2 s( 25.15%)p 1.18( 29.57%)d 1.80( 45.28%) 65. (0.00001) RY*(20) C 2 s( 9.85%)p 0.48( 4.68%)d 8.67( 85.46%) 66. (0.00000) RY*(21) C 2 s( 2.08%)p 1.23( 2.56%)d45.76( 95.36%) 67. (0.00000) RY*(22) C 2 s( 0.78%)p 6.15( 4.79%)d99.99( 94.43%) 68. (0.01232) RY*( 1) C 3 s( 27.12%)p 2.69( 72.81%)d 0.00( 0.07%) 0.0000 0.0559 0.5170 -0.0087 -0.0253 -0.0801 -0.7449 0.0185 0.0411 -0.0229 -0.2752 0.0100 0.0175 -0.0451 -0.2919 -0.0119 0.0273 -0.0018 -0.0020 -0.0208 0.0084 -0.0095 0.0013 -0.0077 0.0011 0.0041 0.0038 69. (0.00450) RY*( 2) C 3 s( 30.92%)p 0.88( 27.24%)d 1.35( 41.84%) -0.0000 -0.0051 0.5559 -0.0134 0.0025 -0.0210 0.3578 0.1927 0.0721 0.0249 0.0243 0.2324 -0.0469 -0.0385 0.0852 -0.1771 0.0639 -0.3400 0.0119 0.3576 0.0234 -0.0329 0.0660 -0.1363 -0.0084 0.3856 -0.0374 70. (0.00160) RY*( 3) C 3 s( 4.03%)p14.57( 58.65%)d 9.27( 37.32%) 0.0000 -0.0052 0.1576 -0.1185 0.0368 -0.0359 0.3573 -0.2008 0.0964 0.0205 -0.6209 0.0204 -0.1338 0.0123 -0.0320 -0.0301 -0.0396 0.3432 -0.0034 -0.1628 0.0503 0.0365 0.0332 -0.4088 -0.1596 -0.1667 0.0601 71. (0.00114) RY*( 4) C 3 s( 1.18%)p58.72( 69.02%)d25.35( 29.80%) 0.0000 -0.0025 0.0424 0.0997 -0.0023 -0.0085 -0.1282 -0.3042 0.0175 -0.0133 -0.2158 -0.1479 0.0410 -0.0306 0.6481 -0.2603 0.1480 -0.2178 -0.0354 -0.3103 -0.0374 -0.3160 -0.1128 0.0901 0.0879 0.1520 -0.0108 72. (0.00053) RY*( 5) C 3 s( 35.38%)p 1.51( 53.43%)d 0.32( 11.20%) 0.0000 -0.0107 0.3200 0.4984 0.0531 -0.0054 0.1245 -0.4366 0.1230 -0.0037 0.1168 -0.2242 0.2355 -0.0094 0.0686 0.3931 -0.1854 0.0764 0.1138 0.1414 0.1328 0.1785 -0.0299 0.1019 0.0329 -0.0216 0.1041 73. (0.00024) RY*( 6) C 3 s( 6.26%)p10.60( 66.41%)d 4.36( 27.33%) 0.0000 -0.0035 0.1968 -0.1537 -0.0169 -0.0095 -0.0727 -0.3636 -0.1212 -0.0106 0.5858 0.0336 -0.2478 -0.0075 -0.0116 -0.0749 0.3164 0.3126 0.1145 -0.1495 -0.0799 -0.0580 0.0198 -0.3012 -0.1323 0.1173 0.0896 74. (0.00014) RY*( 7) C 3 s( 23.03%)p 1.48( 33.97%)d 1.87( 43.00%) -0.0000 0.0000 -0.2865 0.3350 -0.1895 0.0099 -0.0685 -0.2045 0.0308 0.0017 -0.1689 0.3065 -0.3344 0.0054 -0.1886 0.0767 0.1283 0.0251 0.1878 0.3095 0.1452 -0.3122 -0.3713 -0.0442 0.0497 0.1600 -0.1089 75. (0.00008) RY*( 8) C 3 s( 6.45%)p 7.65( 49.34%)d 6.86( 44.22%) 76. (0.00002) RY*( 9) C 3 s( 11.05%)p 3.84( 42.38%)d 4.22( 46.57%) 77. (0.00001) RY*(10) C 3 s( 3.38%)p23.79( 80.35%)d 4.82( 16.27%) 78. (0.00000) RY*(11) C 3 s( 29.39%)p 1.97( 57.93%)d 0.43( 12.68%) 79. (0.00000) RY*(12) C 3 s( 1.15%)p83.85( 96.17%)d 2.34( 2.69%) 80. (0.00000) RY*(13) C 3 s( 88.89%)p 0.02( 1.85%)d 0.10( 9.26%) 81. (0.00000) RY*(14) C 3 s( 4.73%)p 2.37( 11.21%)d17.77( 84.05%) 82. (0.00001) RY*(15) C 3 s( 2.13%)p18.16( 38.63%)d27.86( 59.25%) 83. (0.00000) RY*(16) C 3 s( 2.78%)p 1.13( 3.14%)d33.82( 94.08%) 84. (0.00000) RY*(17) C 3 s( 14.80%)p 2.08( 30.85%)d 3.67( 54.35%) 85. (0.00000) RY*(18) C 3 s( 0.95%)p 2.63( 2.51%)d99.99( 96.54%) 86. (0.00000) RY*(19) C 3 s( 1.40%)p63.77( 89.50%)d 6.48( 9.10%) 87. (0.00000) RY*(20) C 3 s( 0.38%)p 3.49( 1.32%)d99.99( 98.30%) 88. (0.00000) RY*(21) C 3 s( 3.64%)p 3.48( 12.67%)d23.01( 83.69%) 89. (0.00000) RY*(22) C 3 s( 0.54%)p 2.65( 1.44%)d99.99( 98.02%) 90. (0.00597) RY*( 1) O 4 s( 3.70%)p25.39( 93.91%)d 0.65( 2.39%) -0.0000 0.0013 0.1675 0.0945 0.0009 0.0007 0.2889 -0.0260 0.0018 -0.0143 0.5968 -0.0144 0.0019 0.0244 -0.7055 -0.0001 0.0058 0.0446 -0.0742 -0.0597 0.0708 -0.0142 -0.0067 -0.0186 -0.0000 -0.0417 0.0745 91. (0.00104) RY*( 2) O 4 s( 80.29%)p 0.17( 13.39%)d 0.08( 6.32%) -0.0000 0.0076 0.8866 -0.1290 -0.0082 0.0249 -0.1233 -0.2311 -0.0467 -0.0019 -0.1209 -0.0106 -0.0243 0.0249 0.0855 -0.1977 -0.0113 0.1495 -0.0556 -0.1363 -0.0235 -0.0852 0.0034 -0.0647 -0.0347 -0.0695 0.0343 92. (0.00035) RY*( 3) O 4 s( 2.11%)p40.87( 86.27%)d 5.50( 11.62%) 0.0000 -0.0008 0.1383 0.0445 -0.0014 0.0028 0.6420 0.1397 -0.0308 -0.0006 -0.6002 0.0286 -0.0385 -0.0020 -0.2344 0.1041 -0.0411 -0.1762 0.1199 0.1441 -0.0232 0.0238 0.0504 0.0558 -0.0778 -0.1759 0.0788 93. (0.00018) RY*( 4) O 4 s( 17.39%)p 3.97( 68.97%)d 0.78( 13.64%) 0.0000 0.0075 0.1820 0.3750 0.0076 0.0226 0.4288 0.2208 -0.0105 0.0056 0.3481 0.1532 0.0389 0.0010 0.5009 -0.2434 0.0122 -0.1492 0.0305 0.1314 -0.1058 0.1215 -0.0550 -0.1628 0.0516 0.1734 -0.0880 94. (0.00009) RY*( 5) O 4 s( 0.39%)p98.28( 37.95%)d99.99( 61.66%) 95. (0.00010) RY*( 6) O 4 s( 8.74%)p 2.87( 25.04%)d 7.58( 66.22%) 96. (0.00000) RY*( 7) O 4 s( 99.88%)p 0.00( 0.07%)d 0.00( 0.05%) 97. (0.00000) RY*( 8) O 4 s( 0.77%)p99.99( 95.80%)d 4.45( 3.43%) 98. (0.00000) RY*( 9) O 4 s( 0.08%)p99.99( 99.18%)d 8.83( 0.73%) 99. (0.00000) RY*(10) O 4 s( 65.09%)p 0.19( 12.09%)d 0.35( 22.82%) 100. (0.00000) RY*(11) O 4 s( 7.22%)p12.54( 90.48%)d 0.32( 2.30%) 101. (0.00000) RY*(12) O 4 s( 0.09%)p99.99( 96.22%)d39.65( 3.68%) 102. (0.00001) RY*(13) O 4 s( 7.17%)p10.15( 72.74%)d 2.80( 20.09%) 103. (0.00000) RY*(14) O 4 s( 0.13%)p13.72( 1.77%)d99.99( 98.10%) 104. (0.00000) RY*(15) O 4 s( 2.00%)p40.65( 81.34%)d 8.33( 16.66%) 105. (0.00000) RY*(16) O 4 s( 0.33%)p 4.11( 1.35%)d99.99( 98.32%) 106. (0.00001) RY*(17) O 4 s( 2.80%)p 1.27( 3.56%)d33.50( 93.64%) 107. (0.00000) RY*(18) O 4 s( 0.08%)p 7.14( 0.60%)d99.99( 99.32%) 108. (0.00000) RY*(19) O 4 s( 0.46%)p20.52( 9.41%)d99.99( 90.13%) 109. (0.00000) RY*(20) O 4 s( 0.18%)p 4.83( 0.87%)d99.99( 98.95%) 110. (0.00000) RY*(21) O 4 s( 0.82%)p10.57( 8.71%)d99.99( 90.47%) 111. (0.00000) RY*(22) O 4 s( 0.24%)p 6.76( 1.59%)d99.99( 98.17%) 112. (0.00600) RY*( 1) C 5 s( 6.62%)p12.60( 83.42%)d 1.50( 9.95%) -0.0000 0.0040 0.2573 -0.0021 0.0051 -0.0079 -0.5428 -0.0112 0.0579 -0.0141 0.5369 -0.0520 0.0097 -0.0264 0.4862 -0.0825 0.0303 0.0144 0.0759 -0.0209 0.0017 -0.0386 0.1893 -0.0066 -0.1791 -0.0144 0.1532 113. (0.00204) RY*( 2) C 5 s( 8.38%)p10.54( 88.33%)d 0.39( 3.29%) -0.0000 0.0018 0.2890 -0.0142 0.0072 -0.0278 -0.7079 -0.0216 0.1267 0.0038 -0.3847 0.1355 -0.0063 -0.0169 -0.4293 0.0948 0.0702 0.0844 -0.0127 0.0541 0.0088 -0.0488 -0.0584 0.0133 0.1205 0.0060 -0.0457 114. (0.00134) RY*( 3) C 5 s( 0.75%)p99.99( 85.56%)d18.38( 13.69%) -0.0000 0.0013 0.0857 -0.0071 -0.0077 -0.0142 0.0841 -0.0181 0.0984 -0.0232 0.6054 -0.1240 0.0797 0.0152 -0.6618 0.1066 -0.0040 -0.1670 -0.0630 0.1423 0.1286 -0.0653 -0.0097 -0.0352 -0.2003 0.1390 -0.0567 115. (0.00071) RY*( 4) C 5 s( 53.43%)p 0.58( 30.91%)d 0.29( 15.65%) 0.0000 0.0096 0.5845 0.4381 -0.0256 0.0135 0.2794 0.2642 -0.0050 -0.0156 -0.1642 -0.1712 0.2031 -0.0124 -0.0187 -0.1251 0.2170 0.1276 -0.1150 0.0572 -0.1138 -0.1370 0.2856 0.0162 -0.0852 -0.0043 0.0542 116. (0.00049) RY*( 5) C 5 s( 10.50%)p 5.12( 53.78%)d 3.40( 35.72%) 0.0000 0.0024 -0.1931 0.2588 0.0267 0.0082 -0.1291 0.6266 -0.2291 0.0034 0.0824 -0.0757 -0.0698 0.0068 -0.0081 0.1503 -0.1894 0.0610 0.1753 -0.0357 0.4502 -0.2066 0.0192 0.0150 0.2725 -0.0255 -0.0237 117. (0.00037) RY*( 6) C 5 s( 31.67%)p 0.96( 30.26%)d 1.20( 38.06%) -0.0000 -0.0021 -0.2351 0.5112 -0.0117 -0.0132 -0.0736 -0.3070 -0.1755 0.0126 -0.0379 0.3397 0.1145 0.0122 -0.0676 0.1924 -0.0120 -0.3002 0.0682 -0.1403 -0.0453 -0.2277 0.1887 0.2142 -0.2356 -0.2319 0.1469 118. (0.00017) RY*( 7) C 5 s( 9.00%)p 3.93( 35.41%)d 6.18( 55.59%) 0.0000 0.0041 0.1985 0.2029 0.0972 0.0057 0.0267 -0.4287 -0.1658 -0.0057 -0.0319 -0.0661 -0.1371 -0.0022 0.2477 0.2098 -0.1117 -0.0847 -0.3267 0.3073 0.3125 -0.2251 -0.1406 -0.1815 0.1765 0.2647 -0.2128 119. (0.00011) RY*( 8) C 5 s( 20.33%)p 1.54( 31.34%)d 2.38( 48.32%) 0.0000 0.0085 0.3588 -0.2682 0.0512 0.0015 0.2530 -0.2356 -0.0313 -0.0109 0.0511 0.3853 -0.0301 -0.0099 -0.0875 0.0278 -0.1799 0.2687 0.3281 -0.2332 0.3193 -0.1532 0.1954 -0.1262 0.1369 -0.0935 0.2049 120. (0.00008) RY*( 9) C 5 s( 16.35%)p 1.35( 22.10%)d 3.77( 61.55%) 121. (0.00004) RY*(10) C 5 s( 12.20%)p 2.25( 27.47%)d 4.95( 60.33%) 122. (0.00001) RY*(11) C 5 s( 0.56%)p68.64( 38.73%)d99.99( 60.70%) 123. (0.00000) RY*(12) C 5 s( 1.75%)p52.03( 90.96%)d 4.17( 7.29%) 124. (0.00000) RY*(13) C 5 s( 97.48%)p 0.01( 0.75%)d 0.02( 1.77%) 125. (0.00000) RY*(14) C 5 s( 0.99%)p54.04( 53.32%)d46.32( 45.70%) 126. (0.00000) RY*(15) C 5 s( 1.76%)p50.99( 89.58%)d 4.93( 8.66%) 127. (0.00000) RY*(16) C 5 s( 0.18%)p99.99( 91.24%)d48.58( 8.59%) 128. (0.00001) RY*(17) C 5 s( 7.22%)p 0.50( 3.58%)d12.35( 89.20%) 129. (0.00000) RY*(18) C 5 s( 14.83%)p 0.70( 10.40%)d 5.04( 74.77%) 130. (0.00001) RY*(19) C 5 s( 1.50%)p 9.96( 14.93%)d55.75( 83.57%) 131. (0.00000) RY*(20) C 5 s( 2.54%)p 2.01( 5.10%)d36.37( 92.36%) 132. (0.00000) RY*(21) C 5 s( 1.63%)p 3.64( 5.92%)d56.88( 92.46%) 133. (0.00000) RY*(22) C 5 s( 0.29%)p25.25( 7.27%)d99.99( 92.44%) 134. (0.00344) RY*( 1) C 6 s( 7.81%)p11.27( 88.07%)d 0.53( 4.12%) 0.0000 0.0028 0.2778 0.0295 -0.0086 0.0025 0.6183 0.0350 -0.0350 -0.0134 0.3288 -0.0658 -0.0006 -0.0139 0.6170 -0.0466 -0.0142 -0.0045 0.0355 0.0121 0.0641 0.0060 -0.1470 0.0072 0.1064 -0.0049 -0.0510 135. (0.00094) RY*( 2) C 6 s( 4.62%)p13.05( 60.31%)d 7.59( 35.07%) 0.0000 0.0009 0.2146 -0.0122 0.0038 0.0128 -0.1076 -0.0276 -0.1190 0.0126 -0.6366 0.0264 -0.1136 -0.0154 0.3491 0.0330 0.1848 -0.2757 -0.0923 0.3733 0.0154 -0.1635 -0.0001 -0.2987 0.0146 0.0917 -0.0454 136. (0.00083) RY*( 3) C 6 s( 39.41%)p 1.11( 43.65%)d 0.43( 16.94%) 0.0000 0.0019 0.6070 -0.1597 0.0138 0.0175 0.2873 -0.0228 -0.2113 -0.0152 -0.1881 0.0879 0.2195 0.0026 -0.4578 0.0826 0.0239 0.3209 -0.1443 -0.0543 -0.0479 -0.0316 0.0199 -0.0140 0.1373 0.0906 -0.1080 137. (0.00030) RY*( 4) C 6 s( 23.91%)p 1.28( 30.61%)d 1.90( 45.49%) 0.0000 0.0048 -0.1711 0.4576 0.0187 0.0052 0.3951 -0.2266 0.0508 -0.0056 -0.2235 0.1309 0.0903 -0.0024 -0.0920 0.0058 0.1107 0.0663 -0.0310 0.2984 -0.2825 -0.0149 0.0409 0.3752 -0.3302 -0.1246 0.1157 138. (0.00020) RY*( 5) C 6 s( 2.50%)p20.97( 52.48%)d17.98( 45.01%) 0.0000 -0.0001 -0.0294 0.1531 -0.0271 0.0312 0.3815 0.2153 0.0552 -0.0095 -0.3445 -0.0547 -0.2643 0.0025 -0.2371 0.0603 -0.2783 -0.4232 0.1366 -0.3681 0.1274 0.2667 -0.0241 -0.1106 0.0379 -0.1092 0.0578 139. (0.00004) RY*( 6) C 6 s( 8.86%)p 4.96( 43.99%)d 5.32( 47.15%) 140. (0.00005) RY*( 7) C 6 s( 24.47%)p 1.69( 41.34%)d 1.40( 34.19%) 141. (0.00000) RY*( 8) C 6 s( 1.02%)p93.15( 94.94%)d 3.96( 4.04%) 142. (0.00000) RY*( 9) C 6 s( 9.07%)p 9.45( 85.72%)d 0.57( 5.21%) 143. (0.00000) RY*(10) C 6 s( 99.17%)p 0.01( 0.71%)d 0.00( 0.12%) 144. (0.00000) RY*(11) C 6 s( 1.45%)p67.08( 97.10%)d 1.01( 1.46%) 145. (0.00000) RY*(12) C 6 s( 1.13%)p86.04( 96.83%)d 1.82( 2.05%) 146. (0.00000) RY*(13) C 6 s( 15.68%)p 5.16( 80.86%)d 0.22( 3.46%) 147. (0.00000) RY*(14) C 6 s( 2.34%)p 2.92( 6.85%)d38.79( 90.81%) 148. (0.00000) RY*(15) C 6 s( 0.21%)p99.99( 30.17%)d99.99( 69.62%) 149. (0.00000) RY*(16) C 6 s( 1.55%)p 6.00( 9.29%)d57.59( 89.16%) 150. (0.00000) RY*(17) C 6 s( 0.40%)p25.09( 9.92%)d99.99( 89.69%) 151. (0.00000) RY*(18) C 6 s( 0.23%)p 9.82( 2.26%)d99.99( 97.51%) 152. (0.00000) RY*(19) C 6 s( 35.69%)p 0.50( 17.93%)d 1.30( 46.38%) 153. (0.00000) RY*(20) C 6 s( 17.28%)p 0.28( 4.78%)d 4.51( 77.94%) 154. (0.00000) RY*(21) C 6 s( 1.45%)p 1.23( 1.78%)d66.56( 96.76%) 155. (0.00000) RY*(22) C 6 s( 1.67%)p 0.53( 0.88%)d58.37( 97.45%) 156. (0.00093) RY*( 1) H 7 s( 96.27%)p 0.04( 3.73%) -0.0034 0.9811 0.0065 -0.1390 0.1320 -0.0240 157. (0.00013) RY*( 2) H 7 s( 47.28%)p 1.12( 52.72%) 0.0005 -0.0952 0.6810 -0.6167 0.0919 0.3721 158. (0.00010) RY*( 3) H 7 s( 0.87%)p99.99( 99.13%) 159. (0.00006) RY*( 4) H 7 s( 46.15%)p 1.17( 53.85%) 160. (0.00003) RY*( 5) H 7 s( 9.45%)p 9.58( 90.55%) 161. (0.00125) RY*( 1) H 8 s( 96.71%)p 0.03( 3.29%) -0.0030 0.9834 0.0014 -0.1516 0.0913 0.0401 162. (0.00011) RY*( 2) H 8 s( 33.81%)p 1.96( 66.19%) 0.0039 -0.1074 0.5715 -0.7378 0.0705 -0.3354 163. (0.00010) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 0.0001 -0.0142 0.0175 -0.3398 -0.6918 0.6367 164. (0.00007) RY*( 4) H 8 s( 53.66%)p 0.86( 46.34%) 165. (0.00004) RY*( 5) H 8 s( 15.79%)p 5.33( 84.21%) 166. (0.00095) RY*( 1) H 9 s( 96.30%)p 0.04( 3.70%) -0.0035 0.9813 0.0065 -0.1771 0.0292 0.0694 167. (0.00013) RY*( 2) H 9 s( 45.17%)p 1.21( 54.83%) 0.0004 -0.0995 0.6647 -0.4532 0.5829 -0.0569 168. (0.00010) RY*( 3) H 9 s( 0.84%)p99.99( 99.16%) 169. (0.00006) RY*( 4) H 9 s( 48.32%)p 1.07( 51.68%) 170. (0.00003) RY*( 5) H 9 s( 9.40%)p 9.63( 90.60%) 171. (0.00121) RY*( 1) H 10 s( 99.21%)p 0.01( 0.79%) -0.0027 0.9960 0.0014 -0.0753 0.0376 -0.0287 172. (0.00019) RY*( 2) H 10 s( 2.45%)p39.81( 97.55%) 0.0011 -0.0218 0.1550 0.3038 0.7195 -0.6045 173. (0.00011) RY*( 3) H 10 s( 84.19%)p 0.19( 15.81%) 0.0068 0.0072 0.9175 0.0230 0.1127 0.3807 174. (0.00007) RY*( 4) H 10 s( 2.26%)p43.29( 97.74%) 175. (0.00005) RY*( 5) H 10 s( 11.94%)p 7.37( 88.06%) 176. (0.00117) RY*( 1) H 11 s( 99.06%)p 0.01( 0.94%) -0.0024 0.9953 0.0006 0.0889 -0.0382 0.0045 177. (0.00020) RY*( 2) H 11 s( 8.54%)p10.71( 91.46%) 0.0006 0.0074 0.2922 0.2260 0.6451 -0.6689 178. (0.00013) RY*( 3) H 11 s( 76.61%)p 0.31( 23.39%) 0.0065 0.0060 0.8753 -0.2433 -0.4075 -0.0928 179. (0.00006) RY*( 4) H 11 s( 3.85%)p24.97( 96.15%) 180. (0.00004) RY*( 5) H 11 s( 11.98%)p 7.35( 88.02%) 181. (0.00370) RY*( 1) H 12 s( 99.19%)p 0.01( 0.81%) 0.0116 0.9959 -0.0032 0.0821 0.0361 -0.0099 182. (0.00016) RY*( 2) H 12 s( 71.21%)p 0.40( 28.79%) 0.0062 0.0469 0.8425 -0.3649 -0.3352 0.2059 183. (0.00012) RY*( 3) H 12 s( 28.75%)p 2.48( 71.25%) -0.0141 -0.0612 0.5325 0.4548 0.6029 -0.3770 184. (0.00007) RY*( 4) H 12 s( 0.25%)p99.99( 99.75%) 185. (0.00003) RY*( 5) H 12 s( 0.68%)p99.99( 99.32%) 186. (0.00202) RY*( 1) H 13 s( 98.17%)p 0.02( 1.83%) -0.0050 0.9908 0.0005 -0.0322 -0.1106 0.0711 187. (0.00012) RY*( 2) H 13 s( 48.82%)p 1.05( 51.18%) 0.0020 -0.0488 0.6970 -0.1547 -0.6092 -0.3417 188. (0.00012) RY*( 3) H 13 s( 0.43%)p99.99( 99.57%) -0.0030 0.0582 0.0303 0.9227 0.0087 -0.3798 189. (0.00008) RY*( 4) H 13 s( 48.71%)p 1.05( 51.29%) 190. (0.00004) RY*( 5) H 13 s( 3.91%)p24.57( 96.09%) 191. (0.00169) RY*( 1) H 14 s( 97.30%)p 0.03( 2.70%) -0.0041 0.9864 -0.0000 0.0830 -0.1415 -0.0070 192. (0.00015) RY*( 2) H 14 s( 5.26%)p18.03( 94.74%) 0.0014 0.0569 0.2221 -0.8488 -0.1245 0.4599 193. (0.00010) RY*( 3) H 14 s( 77.93%)p 0.28( 22.07%) 194. (0.00009) RY*( 4) H 14 s( 13.74%)p 6.28( 86.26%) 195. (0.00004) RY*( 5) H 14 s( 5.81%)p16.22( 94.19%) 196. (0.01530) BD*( 1) C 1 - C 2 ( 51.47%) 0.7174* C 1 s( 32.32%)p 2.09( 67.60%)d 0.00( 0.07%) 0.0001 0.5685 -0.0020 -0.0053 -0.0000 -0.7126 0.0099 0.0135 0.0057 0.3849 -0.0001 -0.0055 0.0002 0.1393 0.0184 -0.0066 0.0009 -0.0160 -0.0028 -0.0084 -0.0008 0.0116 -0.0062 0.0111 -0.0001 -0.0095 -0.0019 ( 48.53%) -0.6967* C 2 s( 29.37%)p 2.40( 70.54%)d 0.00( 0.09%) 0.0002 0.5416 0.0214 0.0014 -0.0001 0.7339 -0.0082 -0.0091 -0.0003 -0.3783 -0.0044 0.0058 -0.0015 -0.1523 0.0172 -0.0025 -0.0004 -0.0221 -0.0003 -0.0039 -0.0018 0.0010 0.0030 0.0063 0.0043 -0.0175 0.0030 197. (0.01364) BD*( 1) C 1 - C 5 ( 49.94%) 0.7067* C 1 s( 39.96%)p 1.50( 59.93%)d 0.00( 0.11%) -0.0001 -0.6316 0.0263 -0.0025 -0.0003 -0.6365 0.0319 0.0054 -0.0009 -0.0910 -0.0034 0.0022 -0.0030 -0.4298 0.0080 0.0052 -0.0040 -0.0045 -0.0034 -0.0248 -0.0030 -0.0103 0.0047 -0.0185 -0.0016 0.0004 0.0011 ( 50.06%) -0.7075* C 5 s( 39.80%)p 1.51( 60.09%)d 0.00( 0.11%) -0.0001 -0.6305 0.0207 -0.0037 -0.0002 0.6634 -0.0265 -0.0076 -0.0001 0.1562 0.0039 -0.0018 0.0035 0.3681 -0.0101 -0.0056 0.0033 -0.0065 -0.0028 -0.0236 -0.0022 -0.0105 0.0048 -0.0187 -0.0015 0.0031 0.0005 198. (0.06165) BD*( 2) C 1 - C 5 ( 48.55%) 0.6968* C 1 s( 0.13%)p99.99( 99.82%)d 0.40( 0.05%) 0.0002 -0.0343 0.0086 -0.0031 0.0000 -0.2904 -0.0103 -0.0030 -0.0002 -0.7161 -0.0197 -0.0086 -0.0024 0.6325 0.0198 0.0105 0.0024 -0.0142 -0.0020 0.0063 0.0020 -0.0080 0.0002 -0.0012 -0.0016 0.0133 0.0025 ( 51.45%) -0.7173* C 5 s( 0.08%)p99.99( 99.86%)d 0.84( 0.06%) -0.0000 -0.0276 0.0017 -0.0017 -0.0003 -0.2324 -0.0113 -0.0029 -0.0015 -0.7035 -0.0192 -0.0097 -0.0041 0.6698 0.0192 0.0086 0.0036 0.0164 -0.0001 -0.0126 0.0007 0.0053 0.0012 0.0029 -0.0014 -0.0132 -0.0018 199. (0.02121) BD*( 1) C 1 - H 11 ( 40.12%) 0.6334* C 1 s( 27.62%)p 2.62( 72.32%)d 0.00( 0.06%) -0.0003 0.5249 0.0264 0.0020 -0.0003 -0.0137 0.0042 -0.0003 -0.0002 -0.5737 -0.0065 -0.0006 0.0007 -0.6275 -0.0034 -0.0018 0.0004 -0.0015 0.0018 -0.0020 -0.0004 0.0206 0.0045 -0.0101 -0.0047 0.0042 0.0055 ( 59.88%) -0.7738* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0032 0.0005 -0.0028 0.0152 0.0149 200. (0.06003) BD*( 1) C 2 - C 3 ( 47.78%) 0.6913* C 2 s( 25.55%)p 2.91( 74.33%)d 0.00( 0.12%) 0.0001 0.5053 0.0127 -0.0007 -0.0002 -0.5837 0.0149 0.0049 0.0033 -0.5422 -0.0034 0.0065 -0.0014 0.3289 -0.0108 -0.0014 0.0002 0.0239 0.0013 -0.0164 0.0015 -0.0127 -0.0016 -0.0034 0.0012 -0.0131 0.0041 ( 52.22%) -0.7226* C 3 s( 37.36%)p 1.68( 62.60%)d 0.00( 0.04%) 0.0003 0.6112 0.0054 -0.0022 0.0013 0.5039 0.0030 -0.0146 -0.0019 0.5122 -0.0033 -0.0071 -0.0000 -0.3306 -0.0060 0.0068 0.0000 0.0109 -0.0040 -0.0128 0.0009 -0.0067 0.0031 -0.0024 -0.0018 -0.0048 0.0018 201. (0.01636) BD*( 1) C 2 - H 13 ( 38.66%) 0.6217* C 2 s( 23.15%)p 3.32( 76.79%)d 0.00( 0.06%) 0.0001 -0.4808 0.0173 -0.0013 -0.0003 0.3247 0.0081 0.0007 -0.0017 -0.3519 0.0069 -0.0065 -0.0020 0.7336 0.0142 0.0069 0.0021 0.0027 0.0033 -0.0138 -0.0042 0.0118 0.0043 -0.0027 0.0024 -0.0146 -0.0040 ( 61.34%) -0.7832* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0034 -0.0002 -0.0091 0.0073 -0.0146 202. (0.01291) BD*( 1) C 2 - H 14 ( 39.31%) 0.6270* C 2 s( 22.01%)p 3.54( 77.91%)d 0.00( 0.08%) 0.0001 -0.4688 0.0166 -0.0003 -0.0001 -0.1142 -0.0094 0.0015 0.0003 -0.6607 0.0035 -0.0059 -0.0001 -0.5736 -0.0178 -0.0025 -0.0005 -0.0046 -0.0008 -0.0043 -0.0022 -0.0234 -0.0042 0.0054 0.0065 -0.0117 0.0025 ( 60.69%) -0.7790* H 14 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0023 -0.0003 0.0023 0.0142 0.0115 203. (0.00696) BD*( 1) C 3 - O 4 ( 65.79%) 0.8111* C 3 s( 32.55%)p 2.07( 67.32%)d 0.00( 0.13%) -0.0000 -0.5650 0.0792 0.0002 0.0022 0.6781 -0.0709 -0.0001 -0.0003 0.2508 -0.0299 0.0043 0.0008 0.3795 -0.0203 -0.0044 0.0003 -0.0127 0.0033 -0.0235 0.0049 -0.0105 -0.0003 -0.0189 0.0041 0.0074 -0.0002 ( 34.21%) -0.5849* O 4 s( 42.12%)p 1.36( 57.35%)d 0.01( 0.53%) -0.0000 -0.6484 0.0273 -0.0027 0.0001 -0.6692 0.0139 0.0003 0.0012 -0.1546 0.0032 0.0009 0.0003 -0.3186 0.0077 -0.0015 0.0003 -0.0247 -0.0015 -0.0471 -0.0024 -0.0157 -0.0005 -0.0439 -0.0021 0.0169 0.0007 204. (0.04495) BD*( 2) C 3 - O 4 ( 66.87%) 0.8177* C 3 s( 0.08%)p99.99( 99.78%)d 1.79( 0.14%) -0.0001 0.0274 -0.0070 0.0011 -0.0004 -0.4984 -0.0159 -0.0128 -0.0043 0.7430 0.0274 0.0172 0.0091 0.4419 0.0178 0.0113 0.0052 -0.0190 -0.0021 -0.0063 -0.0034 -0.0165 -0.0016 0.0238 0.0047 -0.0126 0.0003 ( 33.13%) -0.5756* O 4 s( 0.10%)p99.99( 99.51%)d 3.85( 0.39%) 0.0000 0.0316 -0.0013 -0.0003 -0.0000 -0.4325 0.0055 0.0010 0.0013 0.7644 -0.0106 0.0005 -0.0025 0.4729 -0.0065 0.0001 -0.0015 0.0340 0.0003 0.0140 0.0002 0.0289 0.0002 -0.0351 -0.0002 0.0208 0.0000 205. (0.07099) BD*( 1) C 3 - H 12 ( 43.04%) 0.6560* C 3 s( 30.44%)p 2.28( 69.49%)d 0.00( 0.07%) 0.0001 -0.5502 -0.0406 -0.0014 0.0002 -0.1692 -0.0119 0.0041 -0.0028 0.3460 0.0029 -0.0039 -0.0037 -0.7390 -0.0169 0.0087 0.0036 0.0088 -0.0014 -0.0074 0.0002 0.0136 -0.0001 0.0051 -0.0009 -0.0180 0.0011 ( 56.96%) -0.7547* H 12 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0118 -0.0009 0.0059 -0.0113 0.0233 206. (0.01023) BD*( 1) C 5 - C 6 ( 50.12%) 0.7079* C 5 s( 33.21%)p 2.01( 66.71%)d 0.00( 0.08%) -0.0001 0.5761 -0.0120 -0.0030 -0.0002 0.7096 -0.0198 -0.0082 -0.0053 -0.3816 -0.0054 0.0079 0.0019 -0.1308 -0.0143 0.0044 -0.0002 -0.0183 -0.0002 -0.0048 -0.0030 0.0129 -0.0084 0.0099 -0.0002 -0.0094 -0.0015 ( 49.88%) -0.7063* C 6 s( 30.58%)p 2.27( 69.32%)d 0.00( 0.10%) 0.0003 0.5523 0.0283 0.0021 0.0001 -0.7230 0.0116 0.0113 -0.0014 0.3897 -0.0118 -0.0056 0.0007 0.1350 -0.0081 -0.0015 0.0002 -0.0223 0.0007 -0.0081 0.0008 0.0046 0.0000 0.0140 0.0000 -0.0141 0.0002 207. (0.02144) BD*( 1) C 5 - H 10 ( 40.62%) 0.6373* C 5 s( 26.97%)p 2.71( 72.97%)d 0.00( 0.06%) 0.0003 -0.5184 -0.0307 0.0009 0.0001 -0.0060 0.0100 -0.0025 -0.0012 -0.5772 -0.0092 -0.0007 0.0008 -0.6295 -0.0066 -0.0011 0.0008 0.0010 -0.0009 0.0032 -0.0002 -0.0196 -0.0049 0.0112 0.0035 -0.0068 -0.0030 ( 59.38%) -0.7706* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0030 -0.0005 -0.0030 0.0153 0.0149 208. (0.01010) BD*( 1) C 6 - H 7 ( 39.60%) 0.6292* C 6 s( 22.84%)p 3.37( 77.06%)d 0.00( 0.10%) 0.0001 -0.4779 0.0083 -0.0001 0.0000 -0.2652 0.0070 -0.0018 0.0012 0.4316 -0.0042 0.0025 0.0004 -0.7168 -0.0116 -0.0024 -0.0006 0.0072 -0.0009 -0.0112 -0.0011 0.0204 0.0014 0.0029 0.0015 -0.0190 0.0007 ( 60.40%) -0.7772* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 0.0001 0.0057 -0.0077 0.0122 209. (0.00702) BD*( 1) C 6 - H 8 ( 39.77%) 0.6307* C 6 s( 23.80%)p 3.20( 76.12%)d 0.00( 0.08%) -0.0000 0.4877 -0.0101 -0.0018 0.0000 -0.0613 -0.0166 0.0030 -0.0009 -0.5780 -0.0004 -0.0025 0.0007 -0.6504 -0.0070 -0.0016 0.0005 0.0040 0.0010 0.0061 -0.0005 0.0237 0.0027 -0.0080 -0.0031 0.0090 0.0021 ( 60.23%) -0.7761* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0017 0.0003 0.0008 0.0108 0.0120 210. (0.01034) BD*( 1) C 6 - H 9 ( 39.60%) 0.6293* C 6 s( 22.86%)p 3.37( 77.04%)d 0.00( 0.10%) 0.0001 -0.4781 0.0085 -0.0000 0.0000 -0.6329 0.0036 -0.0036 0.0010 -0.5710 -0.0134 -0.0015 -0.0011 0.2088 -0.0032 0.0014 0.0006 -0.0250 -0.0015 0.0078 0.0005 0.0074 0.0013 0.0009 -0.0006 0.0147 -0.0016 ( 60.40%) -0.7772* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 0.0001 0.0120 0.0093 -0.0035 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 80.1 152.0 79.0 151.0 1.5 -- -- -- 2. BD ( 1) C 1 - C 5 59.1 10.4 55.3 9.0 4.0 118.7 194.4 4.1 3. BD ( 2) C 1 - C 5 59.1 10.4 129.5 67.9 88.3 132.1 71.4 88.0 5. BD ( 1) C 2 - C 3 67.3 223.5 -- -- -- 115.2 45.7 3.2 6. BD ( 1) C 2 - H 13 146.9 134.9 147.4 133.2 1.0 -- -- -- 8. BD ( 1) C 3 - O 4 116.2 196.9 118.7 200.4 4.0 65.0 12.9 3.8 9. BD ( 2) C 3 - O 4 116.2 196.9 63.6 123.7 88.0 61.7 119.5 87.9 10. BD ( 1) C 3 - H 12 27.8 303.4 27.4 297.8 2.6 -- -- -- 11. BD ( 1) C 5 - C 6 99.4 331.6 100.3 330.8 1.2 -- -- -- 22. LP ( 1) O 4 -- -- 116.9 196.4 -- -- -- -- 23. LP ( 2) O 4 -- -- 140.0 69.4 -- -- -- -- 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*( 3) C 3 0.67 2.03 0.033 1. BD ( 1) C 1 - C 2 /112. RY*( 1) C 5 1.56 1.70 0.046 1. BD ( 1) C 1 - C 2 /113. RY*( 2) C 5 0.97 1.68 0.036 1. BD ( 1) C 1 - C 2 /197. BD*( 1) C 1 - C 5 2.58 1.30 0.052 1. BD ( 1) C 1 - C 2 /200. BD*( 1) C 2 - C 3 0.52 1.02 0.021 1. BD ( 1) C 1 - C 2 /201. BD*( 1) C 2 - H 13 0.62 1.02 0.023 1. BD ( 1) C 1 - C 2 /202. BD*( 1) C 2 - H 14 0.61 1.01 0.022 1. BD ( 1) C 1 - C 2 /203. BD*( 1) C 3 - O 4 1.03 1.26 0.032 1. BD ( 1) C 1 - C 2 /204. BD*( 2) C 3 - O 4 3.07 0.64 0.040 1. BD ( 1) C 1 - C 2 /206. BD*( 1) C 5 - C 6 3.93 1.06 0.058 2. BD ( 1) C 1 - C 5 / 46. RY*( 1) C 2 1.82 1.66 0.049 2. BD ( 1) C 1 - C 5 / 49. RY*( 4) C 2 0.52 2.33 0.031 2. BD ( 1) C 1 - C 5 /134. RY*( 1) C 6 0.96 1.49 0.034 2. BD ( 1) C 1 - C 5 /136. RY*( 3) C 6 0.69 2.21 0.035 2. BD ( 1) C 1 - C 5 /196. BD*( 1) C 1 - C 2 2.09 1.17 0.044 2. BD ( 1) C 1 - C 5 /199. BD*( 1) C 1 - H 11 1.32 1.18 0.035 2. BD ( 1) C 1 - C 5 /206. BD*( 1) C 5 - C 6 2.03 1.18 0.044 2. BD ( 1) C 1 - C 5 /207. BD*( 1) C 5 - H 10 1.23 1.18 0.034 3. BD ( 2) C 1 - C 5 /135. RY*( 2) C 6 0.60 1.38 0.026 3. BD ( 2) C 1 - C 5 /200. BD*( 1) C 2 - C 3 3.49 0.66 0.043 3. BD ( 2) C 1 - C 5 /201. BD*( 1) C 2 - H 13 2.42 0.66 0.036 3. BD ( 2) C 1 - C 5 /204. BD*( 2) C 3 - O 4 1.21 0.28 0.017 3. BD ( 2) C 1 - C 5 /208. BD*( 1) C 6 - H 7 3.00 0.66 0.040 3. BD ( 2) C 1 - C 5 /210. BD*( 1) C 6 - H 9 2.81 0.66 0.039 4. BD ( 1) C 1 - H 11 / 46. RY*( 1) C 2 0.96 1.42 0.033 4. BD ( 1) C 1 - H 11 /112. RY*( 1) C 5 2.01 1.58 0.051 4. BD ( 1) C 1 - H 11 /113. RY*( 2) C 5 0.56 1.56 0.026 4. BD ( 1) C 1 - H 11 /197. BD*( 1) C 1 - C 5 1.31 1.18 0.035 4. BD ( 1) C 1 - H 11 /202. BD*( 1) C 2 - H 14 2.12 0.88 0.039 4. BD ( 1) C 1 - H 11 /207. BD*( 1) C 5 - H 10 5.33 0.94 0.063 5. BD ( 1) C 2 - C 3 / 25. RY*( 2) C 1 1.21 1.38 0.037 5. BD ( 1) C 2 - C 3 / 90. RY*( 1) O 4 1.40 1.44 0.040 5. BD ( 1) C 2 - C 3 /196. BD*( 1) C 1 - C 2 0.92 1.05 0.028 5. BD ( 1) C 2 - C 3 /197. BD*( 1) C 1 - C 5 0.97 1.31 0.032 5. BD ( 1) C 2 - C 3 /198. BD*( 2) C 1 - C 5 2.83 0.69 0.040 5. BD ( 1) C 2 - C 3 /203. BD*( 1) C 3 - O 4 0.51 1.27 0.023 6. BD ( 1) C 2 - H 13 /197. BD*( 1) C 1 - C 5 2.02 1.17 0.044 6. BD ( 1) C 2 - H 13 /198. BD*( 2) C 1 - C 5 2.58 0.55 0.034 6. BD ( 1) C 2 - H 13 /203. BD*( 1) C 3 - O 4 0.76 1.13 0.026 6. BD ( 1) C 2 - H 13 /205. BD*( 1) C 3 - H 12 2.83 0.85 0.044 7. BD ( 1) C 2 - H 14 / 71. RY*( 4) C 3 0.60 1.83 0.030 7. BD ( 1) C 2 - H 14 /199. BD*( 1) C 1 - H 11 3.70 0.94 0.053 7. BD ( 1) C 2 - H 14 /203. BD*( 1) C 3 - O 4 1.84 1.13 0.041 7. BD ( 1) C 2 - H 14 /204. BD*( 2) C 3 - O 4 4.44 0.51 0.043 8. BD ( 1) C 3 - O 4 / 46. RY*( 1) C 2 0.91 2.00 0.038 8. BD ( 1) C 3 - O 4 / 68. RY*( 1) C 3 1.44 2.04 0.048 8. BD ( 1) C 3 - O 4 /200. BD*( 1) C 2 - C 3 0.52 1.47 0.025 9. BD ( 2) C 3 - O 4 /196. BD*( 1) C 1 - C 2 1.37 0.80 0.030 9. BD ( 2) C 3 - O 4 /202. BD*( 1) C 2 - H 14 1.43 0.76 0.029 10. BD ( 1) C 3 - H 12 / 46. RY*( 1) C 2 1.28 1.44 0.038 10. BD ( 1) C 3 - H 12 / 90. RY*( 1) O 4 1.78 1.34 0.044 10. BD ( 1) C 3 - H 12 /201. BD*( 1) C 2 - H 13 1.94 0.92 0.038 11. BD ( 1) C 5 - C 6 / 24. RY*( 1) C 1 1.52 1.67 0.045 11. BD ( 1) C 5 - C 6 / 26. RY*( 3) C 1 0.86 1.72 0.034 11. BD ( 1) C 5 - C 6 /196. BD*( 1) C 1 - C 2 4.06 1.05 0.058 11. BD ( 1) C 5 - C 6 /197. BD*( 1) C 1 - C 5 2.75 1.31 0.053 11. BD ( 1) C 5 - C 6 /208. BD*( 1) C 6 - H 7 0.51 1.03 0.020 11. BD ( 1) C 5 - C 6 /210. BD*( 1) C 6 - H 9 0.51 1.03 0.020 12. BD ( 1) C 5 - H 10 / 24. RY*( 1) C 1 2.30 1.55 0.054 12. BD ( 1) C 5 - H 10 / 26. RY*( 3) C 1 0.78 1.59 0.032 12. BD ( 1) C 5 - H 10 /134. RY*( 1) C 6 1.26 1.24 0.036 12. BD ( 1) C 5 - H 10 /197. BD*( 1) C 1 - C 5 1.10 1.18 0.032 12. BD ( 1) C 5 - H 10 /199. BD*( 1) C 1 - H 11 5.60 0.94 0.065 12. BD ( 1) C 5 - H 10 /209. BD*( 1) C 6 - H 8 2.18 0.91 0.040 13. BD ( 1) C 6 - H 7 /197. BD*( 1) C 1 - C 5 1.57 1.17 0.038 13. BD ( 1) C 6 - H 7 /198. BD*( 2) C 1 - C 5 4.34 0.55 0.044 14. BD ( 1) C 6 - H 8 /113. RY*( 2) C 5 0.70 1.55 0.029 14. BD ( 1) C 6 - H 8 /207. BD*( 1) C 5 - H 10 3.93 0.93 0.054 15. BD ( 1) C 6 - H 9 /114. RY*( 3) C 5 0.66 1.38 0.027 15. BD ( 1) C 6 - H 9 /197. BD*( 1) C 1 - C 5 1.86 1.17 0.042 15. BD ( 1) C 6 - H 9 /198. BD*( 2) C 1 - C 5 3.68 0.55 0.040 16. CR ( 1) C 1 / 49. RY*( 4) C 2 0.73 11.61 0.082 16. CR ( 1) C 1 /113. RY*( 2) C 5 2.54 11.08 0.150 16. CR ( 1) C 1 /197. BD*( 1) C 1 - C 5 0.90 10.70 0.088 16. CR ( 1) C 1 /206. BD*( 1) C 5 - C 6 1.09 10.46 0.096 17. CR ( 1) C 2 /197. BD*( 1) C 1 - C 5 0.59 10.71 0.071 19. CR ( 1) O 4 / 68. RY*( 1) C 3 6.29 19.80 0.316 20. CR ( 1) C 5 / 26. RY*( 3) C 1 2.62 11.11 0.152 20. CR ( 1) C 5 /196. BD*( 1) C 1 - C 2 1.07 10.45 0.095 20. CR ( 1) C 5 /197. BD*( 1) C 1 - C 5 0.89 10.70 0.087 20. CR ( 1) C 5 /199. BD*( 1) C 1 - H 11 0.50 10.46 0.065 21. CR ( 1) C 6 /112. RY*( 1) C 5 0.54 11.10 0.069 21. CR ( 1) C 6 /197. BD*( 1) C 1 - C 5 0.63 10.70 0.073 22. LP ( 1) O 4 / 68. RY*( 1) C 3 14.91 1.64 0.140 22. LP ( 1) O 4 / 77. RY*( 10) C 3 0.59 3.17 0.039 22. LP ( 1) O 4 /200. BD*( 1) C 2 - C 3 1.12 1.08 0.031 22. LP ( 1) O 4 /205. BD*( 1) C 3 - H 12 0.64 1.05 0.024 23. LP ( 2) O 4 / 69. RY*( 2) C 3 1.95 1.95 0.057 23. LP ( 2) O 4 /200. BD*( 1) C 2 - C 3 19.63 0.65 0.103 23. LP ( 2) O 4 /205. BD*( 1) C 3 - H 12 23.97 0.62 0.110 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H8O) 1. BD ( 1) C 1 - C 2 1.96842 -0.64106 206(v),204(v),197(g),112(v) 203(v),113(v),70(v),201(g) 202(g),200(g) 2. BD ( 1) C 1 - C 5 1.98499 -0.75934 196(g),206(g),46(v),199(g) 207(g),134(v),136(v),49(v) 3. BD ( 2) C 1 - C 5 1.95261 -0.28315 200(v),208(v),210(v),201(v) 204(r),135(v) 4. BD ( 1) C 1 - H 11 1.97332 -0.51860 207(v),202(v),112(v),197(g) 46(v),113(v) 5. BD ( 1) C 2 - C 3 1.97936 -0.64754 198(v),90(v),25(v),197(v) 196(g),203(g) 6. BD ( 1) C 2 - H 13 1.97338 -0.51033 205(v),198(v),197(v),203(v) 7. BD ( 1) C 2 - H 14 1.96273 -0.51325 204(v),199(v),203(v),71(v) 8. BD ( 1) C 3 - O 4 1.99725 -1.09973 68(g),46(v),200(g) 9. BD ( 2) C 3 - O 4 1.99119 -0.39766 202(v),196(v) 10. BD ( 1) C 3 - H 12 1.98675 -0.54384 201(v),90(v),46(v) 11. BD ( 1) C 5 - C 6 1.98560 -0.64486 196(v),197(g),24(v),26(v) 208(g),210(g) 12. BD ( 1) C 5 - H 10 1.97283 -0.51825 199(v),24(v),209(v),134(v) 197(g),26(v) 13. BD ( 1) C 6 - H 7 1.97684 -0.50647 198(v),197(v) 14. BD ( 1) C 6 - H 8 1.98838 -0.50990 207(v),113(v) 15. BD ( 1) C 6 - H 9 1.97724 -0.50643 198(v),197(v),114(v) 16. CR ( 1) C 1 1.99900 -10.04104 113(v),206(v),197(g),49(v) 17. CR ( 1) C 2 1.99922 -10.05143 197(v) 18. CR ( 1) C 3 1.99949 -10.14749 19. CR ( 1) O 4 1.99975 -18.86820 68(v) 20. CR ( 1) C 5 1.99906 -10.04182 26(v),196(v),197(g),199(v) 21. CR ( 1) C 6 1.99933 -10.03472 197(v),112(v) 22. LP ( 1) O 4 1.98413 -0.70824 68(v),200(v),205(v),77(v) 23. LP ( 2) O 4 1.88041 -0.28013 205(v),200(v),69(v) 24. RY*( 1) C 1 0.00599 1.02961 25. RY*( 2) C 1 0.00273 0.73102 26. RY*( 3) C 1 0.00185 1.07131 27. RY*( 4) C 1 0.00058 1.55143 28. RY*( 5) C 1 0.00055 1.64506 29. RY*( 6) C 1 0.00035 1.15439 30. RY*( 7) C 1 0.00018 1.92778 31. RY*( 8) C 1 0.00014 1.36020 32. RY*( 9) C 1 0.00012 2.09024 33. RY*( 10) C 1 0.00004 2.17498 34. RY*( 11) C 1 0.00004 1.30467 35. RY*( 12) C 1 0.00004 1.40646 36. RY*( 13) C 1 0.00002 2.40319 37. RY*( 14) C 1 0.00000 2.87823 38. RY*( 15) C 1 0.00000 1.29379 39. RY*( 16) C 1 0.00000 2.66643 40. RY*( 17) C 1 0.00000 2.25452 41. RY*( 18) C 1 0.00000 2.75522 42. RY*( 19) C 1 0.00000 2.11305 43. RY*( 20) C 1 0.00000 2.67611 44. RY*( 21) C 1 0.00000 21.94851 45. RY*( 22) C 1 0.00000 3.19261 46. RY*( 1) C 2 0.00685 0.90058 47. RY*( 2) C 2 0.00161 1.15975 48. RY*( 3) C 2 0.00084 1.19158 49. RY*( 4) C 2 0.00057 1.57198 50. RY*( 5) C 2 0.00049 1.60784 51. RY*( 6) C 2 0.00036 1.30081 52. RY*( 7) C 2 0.00021 1.61227 53. RY*( 8) C 2 0.00020 1.46666 54. RY*( 9) C 2 0.00018 1.09194 55. RY*( 10) C 2 0.00012 1.61193 56. RY*( 11) C 2 0.00001 0.57794 57. RY*( 12) C 2 0.00000 2.71640 58. RY*( 13) C 2 0.00001 0.74928 59. RY*( 14) C 2 0.00001 3.34502 60. RY*( 15) C 2 0.00000 2.47874 61. RY*( 16) C 2 0.00001 2.44287 62. RY*( 17) C 2 0.00000 22.92003 63. RY*( 18) C 2 0.00000 3.31855 64. RY*( 19) C 2 0.00001 1.80985 65. RY*( 20) C 2 0.00001 2.77363 66. RY*( 21) C 2 0.00000 1.72200 67. RY*( 22) C 2 0.00000 2.90302 68. RY*( 1) C 3 0.01232 0.93573 69. RY*( 2) C 3 0.00450 1.66649 70. RY*( 3) C 3 0.00160 1.39369 71. RY*( 4) C 3 0.00114 1.31636 72. RY*( 5) C 3 0.00053 1.22450 73. RY*( 6) C 3 0.00024 2.04418 74. RY*( 7) C 3 0.00014 1.71496 75. RY*( 8) C 3 0.00008 2.04020 76. RY*( 9) C 3 0.00002 4.43550 77. RY*( 10) C 3 0.00001 2.46092 78. RY*( 11) C 3 0.00000 2.02242 79. RY*( 12) C 3 0.00000 2.36532 80. RY*( 13) C 3 0.00000 17.34018 81. RY*( 14) C 3 0.00000 2.52337 82. RY*( 15) C 3 0.00001 2.26341 83. RY*( 16) C 3 0.00000 2.82364 84. RY*( 17) C 3 0.00000 1.86063 85. RY*( 18) C 3 0.00000 3.25242 86. RY*( 19) C 3 0.00000 1.82226 87. RY*( 20) C 3 0.00000 2.62817 88. RY*( 21) C 3 0.00000 2.43342 89. RY*( 22) C 3 0.00000 2.45841 90. RY*( 1) O 4 0.00597 0.79450 91. RY*( 2) O 4 0.00104 0.90398 92. RY*( 3) O 4 0.00035 0.82039 93. RY*( 4) O 4 0.00018 1.29072 94. RY*( 5) O 4 0.00009 2.28887 95. RY*( 6) O 4 0.00010 1.86705 96. RY*( 7) O 4 0.00000 49.43425 97. RY*( 8) O 4 0.00000 1.03160 98. RY*( 9) O 4 0.00000 4.98721 99. RY*( 10) O 4 0.00000 1.29824 100. RY*( 11) O 4 0.00000 0.81781 101. RY*( 12) O 4 0.00000 4.90108 102. RY*( 13) O 4 0.00001 1.36362 103. RY*( 14) O 4 0.00000 6.74666 104. RY*( 15) O 4 0.00000 4.56280 105. RY*( 16) O 4 0.00000 6.81749 106. RY*( 17) O 4 0.00001 1.62928 107. RY*( 18) O 4 0.00000 6.73089 108. RY*( 19) O 4 0.00000 1.59964 109. RY*( 20) O 4 0.00000 6.81215 110. RY*( 21) O 4 0.00000 1.60021 111. RY*( 22) O 4 0.00000 6.70832 112. RY*( 1) C 5 0.00600 1.06327 113. RY*( 2) C 5 0.00204 1.03980 114. RY*( 3) C 5 0.00134 0.86898 115. RY*( 4) C 5 0.00071 1.46748 116. RY*( 5) C 5 0.00049 1.75476 117. RY*( 6) C 5 0.00037 1.07313 118. RY*( 7) C 5 0.00017 2.01448 119. RY*( 8) C 5 0.00011 1.74005 120. RY*( 9) C 5 0.00008 2.54253 121. RY*( 10) C 5 0.00004 1.84009 122. RY*( 11) C 5 0.00001 2.32898 123. RY*( 12) C 5 0.00000 2.65815 124. RY*( 13) C 5 0.00000 21.84183 125. RY*( 14) C 5 0.00000 1.52049 126. RY*( 15) C 5 0.00000 2.82714 127. RY*( 16) C 5 0.00000 1.56474 128. RY*( 17) C 5 0.00001 2.14245 129. RY*( 18) C 5 0.00000 2.24762 130. RY*( 19) C 5 0.00001 1.85213 131. RY*( 20) C 5 0.00000 2.31488 132. RY*( 21) C 5 0.00000 1.84854 133. RY*( 22) C 5 0.00000 2.57478 134. RY*( 1) C 6 0.00344 0.72603 135. RY*( 2) C 6 0.00094 1.09920 136. RY*( 3) C 6 0.00083 1.44985 137. RY*( 4) C 6 0.00030 0.82863 138. RY*( 5) C 6 0.00020 1.27441 139. RY*( 6) C 6 0.00004 1.62598 140. RY*( 7) C 6 0.00005 0.83270 141. RY*( 8) C 6 0.00000 0.43601 142. RY*( 9) C 6 0.00000 2.33868 143. RY*( 10) C 6 0.00000 22.99335 144. RY*( 11) C 6 0.00000 0.42713 145. RY*( 12) C 6 0.00000 2.63205 146. RY*( 13) C 6 0.00000 2.30378 147. RY*( 14) C 6 0.00000 3.23113 148. RY*( 15) C 6 0.00000 1.66590 149. RY*( 16) C 6 0.00000 2.51252 150. RY*( 17) C 6 0.00000 1.90436 151. RY*( 18) C 6 0.00000 2.93408 152. RY*( 19) C 6 0.00000 1.47201 153. RY*( 20) C 6 0.00000 2.68878 154. RY*( 21) C 6 0.00000 1.71258 155. RY*( 22) C 6 0.00000 2.74747 156. RY*( 1) H 7 0.00093 0.67341 157. RY*( 2) H 7 0.00013 2.02715 158. RY*( 3) H 7 0.00010 1.93261 159. RY*( 4) H 7 0.00006 2.15464 160. RY*( 5) H 7 0.00003 2.72528 161. RY*( 1) H 8 0.00125 0.77233 162. RY*( 2) H 8 0.00011 2.08395 163. RY*( 3) H 8 0.00010 1.91784 164. RY*( 4) H 8 0.00007 2.32005 165. RY*( 5) H 8 0.00004 2.47893 166. RY*( 1) H 9 0.00095 0.67747 167. RY*( 2) H 9 0.00013 2.01656 168. RY*( 3) H 9 0.00010 1.93131 169. RY*( 4) H 9 0.00006 2.15077 170. RY*( 5) H 9 0.00003 2.74105 171. RY*( 1) H 10 0.00121 0.94780 172. RY*( 2) H 10 0.00019 1.91517 173. RY*( 3) H 10 0.00011 2.20251 174. RY*( 4) H 10 0.00007 2.39748 175. RY*( 5) H 10 0.00005 2.61442 176. RY*( 1) H 11 0.00117 1.00721 177. RY*( 2) H 11 0.00020 1.94124 178. RY*( 3) H 11 0.00013 2.15118 179. RY*( 4) H 11 0.00006 2.40725 180. RY*( 5) H 11 0.00004 2.61257 181. RY*( 1) H 12 0.00370 0.43478 182. RY*( 2) H 12 0.00016 2.23706 183. RY*( 3) H 12 0.00012 2.16407 184. RY*( 4) H 12 0.00007 1.71312 185. RY*( 5) H 12 0.00003 2.65052 186. RY*( 1) H 13 0.00202 0.91169 187. RY*( 2) H 13 0.00012 1.98222 188. RY*( 3) H 13 0.00012 2.14895 189. RY*( 4) H 13 0.00008 2.19518 190. RY*( 5) H 13 0.00004 2.69471 191. RY*( 1) H 14 0.00169 0.87373 192. RY*( 2) H 14 0.00015 2.13694 193. RY*( 3) H 14 0.00010 2.04217 194. RY*( 4) H 14 0.00009 2.22931 195. RY*( 5) H 14 0.00004 2.57599 196. BD*( 1) C 1 - C 2 0.01530 0.40680 197. BD*( 1) C 1 - C 5 0.01364 0.66097 198. BD*( 2) C 1 - C 5 0.06165 0.04202 199. BD*( 1) C 1 - H 11 0.02121 0.42280 200. BD*( 1) C 2 - C 3 0.06003 0.37417 201. BD*( 1) C 2 - H 13 0.01636 0.38083 202. BD*( 1) C 2 - H 14 0.01291 0.36419 203. BD*( 1) C 3 - O 4 0.00696 0.61778 204. BD*( 2) C 3 - O 4 0.04495 0.00167 205. BD*( 1) C 3 - H 12 0.07099 0.34189 206. BD*( 1) C 5 - C 6 0.01023 0.41706 207. BD*( 1) C 5 - H 10 0.02144 0.41759 208. BD*( 1) C 6 - H 7 0.01010 0.38139 209. BD*( 1) C 6 - H 8 0.00702 0.38796 210. BD*( 1) C 6 - H 9 0.01034 0.38146 ------------------------------- Total Lewis 45.53127 ( 98.9810%) Valence non-Lewis 0.38314 ( 0.8329%) Rydberg non-Lewis 0.08560 ( 0.1861%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C5H8O1\KDEGLOPPER\23-Jan- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C5H8O Is omer 3 lowest energy conformer\\0,1\C\C,1,1.505986438\C,2,1.516744668, 1,110.7617875\O,3,1.203973146,2,124.7882074,1,-116.9176442,0\C,1,1.330 169213,2,125.0017177,3,-110.0033486,0\C,5,1.497662952,1,125.2044906,2, 179.2728645,0\H,6,1.094578541,5,110.9919104,1,-121.2594779,0\H,6,1.091 392119,5,111.6099723,1,-0.50625411,0\H,6,1.094568186,5,111.0029092,1,1 20.3182447,0\H,5,1.088955984,1,118.6255885,2,-1.41176891,0\H,1,1.08800 6559,2,115.767157,3,68.76123985,0\H,3,1.11116226,4,120.5731592,2,-178. 8671664,0\H,2,1.092511241,1,111.6899155,5,129.4215627,0\H,2,1.09593984 ,1,109.6799545,5,8.64298338,0\\Version=ES64L-G16RevC.01\State=1-A\HF=- 270.6303869\RMSD=7.076e-09\Dipole=-0.6584837,0.7725155,-0.8161221\Quad rupole=-0.661826,1.3166082,-0.6547822,1.5945363,-3.1054079,3.0567215\P G=C01 [X(C5H8O1)]\\@ The archive entry for this job was punched. THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 3 minutes 16.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.7 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 23 14:07:38 2026.