Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/316744/Gau-108861.inp" -scrdir="/scratch/webmo-1704971/316744/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 108863. 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 11-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 1 conformer 2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 3 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.49701 B2 1.33796 B3 1.44925 B4 1.33756 B5 1.36245 B6 0.96558 B7 1.08334 B8 1.08901 B9 1.08888 B10 1.08856 B11 1.09543 B12 1.09543 B13 1.09203 A1 125.04474 A2 125.11726 A3 123.35679 A4 126.5567 A5 109.70995 A6 122.62348 A7 119.11236 A8 116.2764 A9 118.58605 A10 111.35637 A11 111.35605 A12 111.49682 D1 -179.99953 D2 179.99777 D3 179.99918 D4 0.00684 D5 0.00108 D6 -0.00074 D7 -0.00164 D8 0.00024 D9 120.64355 D10 -120.63747 D11 0.00282 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 1.497013 3 6 0 1.095392 0.000000 2.265290 4 6 0 1.097226 -0.000010 3.714541 5 6 0 2.215371 -0.000053 4.448586 6 8 0 2.293145 -0.000049 5.808817 7 1 0 1.404204 -0.000118 6.185827 8 1 0 3.204338 -0.000066 4.006361 9 1 0 0.132174 0.000021 4.219131 10 1 0 2.071144 -0.000002 1.782006 11 1 0 -0.975293 -0.000004 1.980500 12 1 0 -0.519998 -0.877745 -0.398921 13 1 0 -0.519906 0.877802 -0.398915 14 1 0 1.016063 -0.000050 -0.400173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497013 0.000000 3 C 2.516232 1.337959 0.000000 4 C 3.873206 2.474134 1.449252 0.000000 5 C 4.969687 3.690481 2.453800 1.337561 0.000000 6 O 6.245067 4.883663 3.740480 2.411682 1.362452 7 H 6.343205 4.894565 3.932680 2.490279 1.917289 8 H 5.130176 4.069964 2.734772 2.127223 1.083336 9 H 4.221201 2.725325 2.178367 1.089007 2.095796 10 H 2.732249 2.090660 1.088878 2.164072 2.670477 11 H 2.207618 1.088557 2.090178 2.702265 4.033831 12 H 1.095432 2.152998 3.236965 4.506263 5.634795 13 H 1.095433 2.152994 3.236930 4.506240 5.634771 14 H 1.092027 2.152138 2.666643 4.115515 4.994878 6 7 8 9 10 6 O 0.000000 7 H 0.965584 0.000000 8 H 2.019683 2.826757 0.000000 9 H 2.682703 2.342212 3.079523 0.000000 10 H 4.032925 4.454037 2.496373 3.114351 0.000000 11 H 5.033756 4.831851 4.644720 2.497589 3.052898 12 H 6.871690 6.916046 5.835023 4.745756 3.498699 13 H 6.871668 6.916052 5.834989 4.745741 3.498643 14 H 6.338966 6.597427 4.919968 4.703108 2.423861 11 12 13 14 11 H 0.000000 12 H 2.576697 0.000000 13 H 2.576730 1.755547 0.000000 14 H 3.103724 1.769133 1.769132 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 -3.130018 0.161486 -0.000010 2 6 0 -1.757193 -0.435506 -0.000001 3 6 0 -0.615820 0.262635 0.000016 4 6 0 0.713937 -0.313628 0.000015 5 6 0 1.832991 0.419030 -0.000011 6 8 0 3.111396 -0.052093 0.000002 7 1 0 3.102631 -1.017637 -0.000075 8 1 0 1.821840 1.502309 -0.000016 9 1 0 0.791815 -1.399847 0.000038 10 1 0 -0.669893 1.350170 0.000022 11 1 0 -1.702751 -1.522701 -0.000013 12 1 0 -3.703206 -0.156282 -0.877763 13 1 0 -3.703182 -0.156214 0.877784 14 1 0 -3.091799 1.252844 -0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 26.0741186 1.2155929 1.1697958 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 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 208.9273946632 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= 1.02D-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) = -270.625273074 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16398 -10.23174 -10.17162 -10.16961 -10.16781 Alpha occ. eigenvalues -- -10.16509 -1.07057 -0.81313 -0.75958 -0.68518 Alpha occ. eigenvalues -- -0.62347 -0.56081 -0.51532 -0.48995 -0.43240 Alpha occ. eigenvalues -- -0.41426 -0.41145 -0.40328 -0.38049 -0.36989 Alpha occ. eigenvalues -- -0.35096 -0.30610 -0.20975 Alpha virt. eigenvalues -- -0.01557 -0.00284 0.01214 0.01904 0.03561 Alpha virt. eigenvalues -- 0.03615 0.04834 0.05108 0.06760 0.07382 Alpha virt. eigenvalues -- 0.08196 0.08444 0.10155 0.11289 0.11874 Alpha virt. eigenvalues -- 0.12464 0.13605 0.14338 0.15290 0.16438 Alpha virt. eigenvalues -- 0.17368 0.19580 0.19752 0.20161 0.20473 Alpha virt. eigenvalues -- 0.21259 0.21585 0.22347 0.23342 0.24636 Alpha virt. eigenvalues -- 0.25607 0.27097 0.27311 0.29491 0.31938 Alpha virt. eigenvalues -- 0.34195 0.37570 0.39848 0.41040 0.41637 Alpha virt. eigenvalues -- 0.44082 0.45462 0.48725 0.50649 0.51420 Alpha virt. eigenvalues -- 0.52933 0.53951 0.55115 0.55536 0.56531 Alpha virt. eigenvalues -- 0.58144 0.59514 0.60164 0.60980 0.62716 Alpha virt. eigenvalues -- 0.62965 0.65684 0.69081 0.70503 0.71744 Alpha virt. eigenvalues -- 0.72629 0.74375 0.74810 0.76729 0.78305 Alpha virt. eigenvalues -- 0.81025 0.81401 0.81566 0.82706 0.84386 Alpha virt. eigenvalues -- 0.90393 0.91887 0.95249 0.99491 0.99823 Alpha virt. eigenvalues -- 1.02807 1.04809 1.08476 1.10201 1.12920 Alpha virt. eigenvalues -- 1.16048 1.17089 1.17379 1.21997 1.24186 Alpha virt. eigenvalues -- 1.27096 1.28884 1.31495 1.31884 1.39486 Alpha virt. eigenvalues -- 1.45484 1.46348 1.47958 1.49852 1.53494 Alpha virt. eigenvalues -- 1.56190 1.60045 1.65350 1.66634 1.70296 Alpha virt. eigenvalues -- 1.75277 1.77207 1.77318 1.80326 1.83871 Alpha virt. eigenvalues -- 1.90897 2.03716 2.06865 2.07490 2.12073 Alpha virt. eigenvalues -- 2.14434 2.15503 2.18279 2.21574 2.24198 Alpha virt. eigenvalues -- 2.30594 2.33782 2.34465 2.40093 2.47071 Alpha virt. eigenvalues -- 2.51452 2.53420 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0.00000 0.00000 -0.00001 0.00000 0.00000 195 3S 0.00001 0.00006 -0.00003 0.00000 0.00000 196 4PX -0.00000 -0.00000 -0.00001 -0.00000 0.00000 197 4PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 198 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 199 13 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 200 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 201 3S 0.00001 0.00006 -0.00003 0.00000 0.00000 202 4PX -0.00000 -0.00000 -0.00001 -0.00000 0.00000 203 4PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 204 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 205 14 H 1S -0.00000 -0.00000 0.00039 0.00000 -0.00000 206 2S -0.00000 -0.00002 0.00183 0.00001 -0.00000 207 3S 0.00024 0.00116 0.00325 0.00001 0.00000 208 4PX 0.00000 0.00001 -0.00000 -0.00000 0.00000 209 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 210 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 186 187 188 189 190 186 4PZ 0.00044 187 11 H 1S -0.00000 0.08328 188 2S 0.00000 0.08738 0.18461 189 3S 0.00000 0.01595 0.05143 0.03209 190 4PX 0.00000 0.00000 0.00000 0.00000 0.00022 191 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 192 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 193 12 H 1S -0.00000 -0.00000 -0.00001 -0.00011 -0.00000 194 2S -0.00000 -0.00001 -0.00017 -0.00057 -0.00001 195 3S -0.00001 -0.00016 -0.00062 -0.00073 -0.00003 196 4PX -0.00000 -0.00000 -0.00001 -0.00006 0.00000 197 4PY -0.00000 -0.00000 -0.00000 -0.00004 0.00000 198 4PZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 199 13 H 1S -0.00000 -0.00000 -0.00001 -0.00011 -0.00000 200 2S -0.00000 -0.00001 -0.00017 -0.00057 -0.00001 201 3S -0.00001 -0.00016 -0.00062 -0.00073 -0.00003 202 4PX -0.00000 -0.00000 -0.00001 -0.00006 0.00000 203 4PY -0.00000 -0.00000 -0.00000 -0.00004 0.00000 204 4PZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 205 14 H 1S -0.00000 0.00000 0.00000 0.00026 -0.00000 206 2S -0.00000 0.00000 0.00008 0.00153 -0.00000 207 3S -0.00000 0.00025 0.00136 0.00313 -0.00000 208 4PX 0.00000 -0.00000 -0.00000 -0.00001 0.00000 209 4PY 0.00000 0.00000 -0.00000 0.00003 -0.00000 210 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 191 192 193 194 195 191 4PY 0.00177 192 4PZ -0.00000 0.00047 193 12 H 1S -0.00000 -0.00000 0.08269 194 2S -0.00000 -0.00000 0.08360 0.17079 195 3S -0.00002 -0.00004 0.01599 0.05144 0.03503 196 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 197 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 198 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 199 13 H 1S -0.00000 -0.00000 -0.00001 -0.00069 -0.00255 200 2S -0.00000 -0.00000 -0.00069 -0.00546 -0.01045 201 3S -0.00002 -0.00004 -0.00255 -0.01045 -0.01126 202 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 203 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 204 4PZ -0.00000 -0.00000 0.00005 0.00041 -0.00005 205 14 H 1S -0.00000 -0.00000 -0.00001 -0.00060 -0.00201 206 2S 0.00000 -0.00000 -0.00061 -0.00441 -0.00762 207 3S 0.00003 -0.00000 -0.00190 -0.00712 -0.00522 208 4PX -0.00000 0.00000 0.00001 0.00013 0.00005 209 4PY -0.00000 0.00000 0.00000 -0.00005 -0.00021 210 4PZ -0.00000 0.00000 0.00003 0.00033 0.00015 196 197 198 199 200 196 4PX 0.00064 197 4PY -0.00000 0.00036 198 4PZ -0.00000 -0.00000 0.00100 199 13 H 1S -0.00000 -0.00000 0.00005 0.08269 200 2S -0.00000 -0.00000 0.00041 0.08360 0.17079 201 3S -0.00000 -0.00000 -0.00005 0.01599 0.05144 202 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 203 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 204 4PZ -0.00000 -0.00000 0.00008 0.00000 0.00000 205 14 H 1S -0.00000 0.00006 -0.00001 -0.00001 -0.00060 206 2S -0.00003 0.00057 -0.00012 -0.00061 -0.00441 207 3S -0.00005 0.00019 -0.00014 -0.00190 -0.00712 208 4PX -0.00000 0.00000 0.00001 0.00001 0.00013 209 4PY 0.00000 0.00003 0.00000 0.00000 -0.00005 210 4PZ 0.00001 0.00001 0.00000 0.00003 0.00033 201 202 203 204 205 201 3S 0.03503 202 4PX 0.00000 0.00064 203 4PY 0.00000 -0.00000 0.00036 204 4PZ 0.00000 0.00000 0.00000 0.00100 205 14 H 1S -0.00201 -0.00000 0.00006 -0.00001 0.08321 206 2S -0.00762 -0.00003 0.00057 -0.00012 0.08378 207 3S -0.00522 -0.00005 0.00019 -0.00014 0.01490 208 4PX 0.00005 -0.00000 0.00000 0.00001 0.00000 209 4PY -0.00021 0.00000 0.00003 0.00000 0.00000 210 4PZ 0.00015 0.00001 0.00001 0.00000 0.00000 206 207 208 209 210 206 2S 0.16987 207 3S 0.04650 0.02591 208 4PX 0.00000 0.00000 0.00027 209 4PY 0.00000 0.00000 0.00000 0.00150 210 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00031 Gross orbital populations: 1 1 1 C 1S 1.10314 2 2S 0.88541 3 2PX 0.21635 4 2PY 0.22278 5 2PZ 0.22132 6 3S 0.74675 7 3PX 0.50162 8 3PY 0.48800 9 3PZ 0.49127 10 4S 0.44525 11 4PX 0.27047 12 4PY 0.30259 13 4PZ 0.30915 14 5S 0.28499 15 5PX 0.01312 16 5PY 0.01742 17 5PZ 0.01148 18 6D 0 0.00250 19 6D+1 0.00376 20 6D-1 0.00095 21 6D+2 0.00358 22 6D-2 0.00190 23 7D 0 0.00441 24 7D+1 0.02020 25 7D-1 0.00207 26 7D+2 0.01016 27 7D-2 0.00750 28 2 C 1S 1.10328 29 2S 0.88528 30 2PX 0.23831 31 2PY 0.23123 32 2PZ 0.17892 33 3S 0.77141 34 3PX 0.52829 35 3PY 0.49179 36 3PZ 0.42391 37 4S 0.41326 38 4PX 0.16074 39 4PY 0.19767 40 4PZ 0.35245 41 5S -0.05233 42 5PX -0.05745 43 5PY 0.00497 44 5PZ 0.03201 45 6D 0 0.00154 46 6D+1 0.00216 47 6D-1 0.00056 48 6D+2 0.00570 49 6D-2 0.00489 50 7D 0 0.00328 51 7D+1 0.03030 52 7D-1 0.00189 53 7D+2 0.03145 54 7D-2 0.01341 55 3 C 1S 1.10327 56 2S 0.88522 57 2PX 0.24181 58 2PY 0.23274 59 2PZ 0.17679 60 3S 0.77745 61 3PX 0.53496 62 3PY 0.49529 63 3PZ 0.42726 64 4S 0.39083 65 4PX 0.15407 66 4PY 0.19035 67 4PZ 0.34476 68 5S -0.16661 69 5PX -0.01395 70 5PY 0.01457 71 5PZ 0.01799 72 6D 0 0.00166 73 6D+1 0.00265 74 6D-1 0.00066 75 6D+2 0.00588 76 6D-2 0.00503 77 7D 0 0.00386 78 7D+1 0.03621 79 7D-1 0.00185 80 7D+2 0.02683 81 7D-2 0.00954 82 4 C 1S 1.10317 83 2S 0.88530 84 2PX 0.23964 85 2PY 0.22898 86 2PZ 0.19276 87 3S 0.76512 88 3PX 0.52688 89 3PY 0.48660 90 3PZ 0.45924 91 4S 0.38826 92 4PX 0.19883 93 4PY 0.18279 94 4PZ 0.36604 95 5S -0.12340 96 5PX -0.01873 97 5PY -0.00861 98 5PZ 0.02888 99 6D 0 0.00171 100 6D+1 0.00229 101 6D-1 0.00074 102 6D+2 0.00514 103 6D-2 0.00521 104 7D 0 0.00337 105 7D+1 0.03090 106 7D-1 0.00208 107 7D+2 0.01778 108 7D-2 0.00784 109 5 C 1S 1.10340 110 2S 0.88511 111 2PX 0.21379 112 2PY 0.24060 113 2PZ 0.18303 114 3S 0.77710 115 3PX 0.45915 116 3PY 0.49900 117 3PZ 0.43247 118 4S 0.31222 119 4PX 0.04369 120 4PY 0.15746 121 4PZ 0.34152 122 5S 0.22803 123 5PX 0.00123 124 5PY 0.00127 125 5PZ 0.02180 126 6D 0 0.00235 127 6D+1 0.00540 128 6D-1 0.00076 129 6D+2 0.00868 130 6D-2 0.00743 131 7D 0 0.00152 132 7D+1 0.04589 133 7D-1 0.00421 134 7D+2 0.05078 135 7D-2 0.02450 136 6 O 1S 1.08388 137 2S 0.90910 138 2PX 0.30858 139 2PY 0.29202 140 2PZ 0.37815 141 3S 0.99966 142 3PX 0.66625 143 3PY 0.62654 144 3PZ 0.76687 145 4S 0.82982 146 4PX 0.47062 147 4PY 0.37677 148 4PZ 0.62220 149 5S -0.03087 150 5PX 0.00195 151 5PY 0.00922 152 5PZ 0.04219 153 6D 0 0.00044 154 6D+1 0.00027 155 6D-1 0.00005 156 6D+2 0.00141 157 6D-2 0.00035 158 7D 0 0.00309 159 7D+1 0.00717 160 7D-1 0.00075 161 7D+2 0.01197 162 7D-2 0.00382 163 7 H 1S 0.26902 164 2S 0.35987 165 3S 0.03845 166 4PX 0.01238 167 4PY 0.03009 168 4PZ 0.01858 169 8 H 1S 0.28097 170 2S 0.51855 171 3S 0.07957 172 4PX 0.00244 173 4PY 0.01808 174 4PZ 0.00610 175 9 H 1S 0.27850 176 2S 0.53205 177 3S 0.11203 178 4PX 0.00356 179 4PY 0.01731 180 4PZ 0.00649 181 10 H 1S 0.28014 182 2S 0.53004 183 3S 0.10114 184 4PX 0.00367 185 4PY 0.01734 186 4PZ 0.00583 187 11 H 1S 0.28050 188 2S 0.52633 189 3S 0.09571 190 4PX 0.00379 191 4PY 0.01698 192 4PZ 0.00620 193 12 H 1S 0.27799 194 2S 0.49849 195 3S 0.07717 196 4PX 0.00760 197 4PY 0.00549 198 4PZ 0.01125 199 13 H 1S 0.27799 200 2S 0.49849 201 3S 0.07717 202 4PX 0.00760 203 4PY 0.00549 204 4PZ 0.01125 205 14 H 1S 0.27986 206 2S 0.50139 207 3S 0.08456 208 4PX 0.00447 209 4PY 0.01544 210 4PZ 0.00506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446906 -0.002998 0.197320 -0.173739 -0.080529 0.000654 2 C -0.002998 5.336560 0.307282 0.150736 -0.059734 -0.004966 3 C 0.197320 0.307282 5.124223 0.186325 -0.204582 -0.006293 4 C -0.173739 0.150736 0.186325 5.068337 0.554436 -0.174480 5 C -0.080529 -0.059734 -0.204582 0.554436 5.275736 0.359235 6 O 0.000654 -0.004966 -0.006293 -0.174480 0.359235 8.014814 7 H 0.001038 0.010710 0.016875 0.055941 -0.102078 0.269462 8 H 0.001125 0.014541 -0.002561 -0.032681 0.394125 -0.065341 9 H 0.003007 0.001213 -0.023255 0.389125 -0.061899 -0.010210 10 H -0.004043 -0.026413 0.392094 -0.039493 -0.026881 -0.000509 11 H -0.034052 0.405133 -0.061356 -0.011148 0.003090 -0.000095 12 H 0.404057 -0.032132 -0.012988 0.000644 0.000107 -0.000003 13 H 0.404046 -0.032109 -0.013007 0.000647 0.000108 -0.000003 14 H 0.425374 -0.068912 0.000914 0.004168 0.001246 -0.000000 7 8 9 10 11 12 1 C 0.001038 0.001125 0.003007 -0.004043 -0.034052 0.404057 2 C 0.010710 0.014541 0.001213 -0.026413 0.405133 -0.032132 3 C 0.016875 -0.002561 -0.023255 0.392094 -0.061356 -0.012988 4 C 0.055941 -0.032681 0.389125 -0.039493 -0.011148 0.000644 5 C -0.102078 0.394125 -0.061899 -0.026881 0.003090 0.000107 6 O 0.269462 -0.065341 -0.010210 -0.000509 -0.000095 -0.000003 7 H 0.455868 0.009688 0.010780 0.000110 0.000003 -0.000000 8 H 0.009688 0.574421 0.006994 0.005337 0.000065 -0.000000 9 H 0.010780 0.006994 0.621293 0.006886 0.005938 0.000010 10 H 0.000110 0.005337 0.006886 0.615619 0.008513 0.000031 11 H 0.000003 0.000065 0.005938 0.008513 0.611947 -0.002599 12 H -0.000000 -0.000000 0.000010 0.000031 -0.002599 0.592568 13 H -0.000000 -0.000000 0.000010 0.000031 -0.002598 -0.043179 14 H 0.000000 0.000008 0.000051 0.006880 0.006663 -0.028524 13 14 1 C 0.404046 0.425374 2 C -0.032109 -0.068912 3 C -0.013007 0.000914 4 C 0.000647 0.004168 5 C 0.000108 0.001246 6 O -0.000003 -0.000000 7 H -0.000000 0.000000 8 H -0.000000 0.000008 9 H 0.000010 0.000051 10 H 0.000031 0.006880 11 H -0.002598 0.006663 12 H -0.043179 -0.028524 13 H 0.592568 -0.028524 14 H -0.028524 0.571417 Mulliken charges: 1 1 C -0.588166 2 C 0.001090 3 C 0.099009 4 C 0.021181 5 C -0.052379 6 O -0.382264 7 H 0.271603 8 H 0.094280 9 H 0.050057 10 H 0.061837 11 H 0.070496 12 H 0.122008 13 H 0.122010 14 H 0.109237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.234910 2 C 0.071586 3 C 0.160846 4 C 0.071238 5 C 0.041901 6 O -0.110660 Electronic spatial extent (au): = 976.5888 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5086 Y= -0.9693 Z= -0.0001 Tot= 1.0946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0102 YY= -32.5513 ZZ= -40.7921 XY= -3.6712 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5590 YY= 4.8999 ZZ= -3.3409 XY= -3.6712 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4441 YYY= -1.4662 ZZZ= -0.0000 XYY= 12.7116 XXY= -15.3694 XXZ= -0.0015 XZZ= 2.8575 YZZ= -0.4463 YYZ= -0.0002 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1198.2692 YYYY= -93.4982 ZZZZ= -54.0599 XXXY= -47.6611 XXXZ= -0.0040 YYYX= -7.8198 YYYZ= 0.0002 ZZZX= -0.0004 ZZZY= 0.0002 XXYY= -179.8487 XXZZ= -202.2898 YYZZ= -27.8058 XXYZ= 0.0021 YYXZ= -0.0003 ZZXY= -0.2808 N-N= 2.089273946632D+02 E-N=-1.048322682174D+03 KE= 2.694825908895D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163977 29.128995 2 O -10.231744 15.955966 3 O -10.171622 15.951971 4 O -10.169607 15.952354 5 O -10.167811 15.954439 6 O -10.165086 15.955018 7 O -1.070568 2.612517 8 O -0.813129 1.551088 9 O -0.759577 1.587498 10 O -0.685176 1.606519 11 O -0.623473 1.660813 12 O -0.560812 1.221943 13 O -0.515318 1.567622 14 O -0.489951 1.342684 15 O -0.432398 1.296501 16 O -0.414259 0.988373 17 O -0.411454 1.691574 18 O -0.403278 1.743854 19 O -0.380487 1.351264 20 O -0.369890 1.663196 21 O -0.350963 1.253149 22 O -0.306097 1.263497 23 O -0.209750 1.440462 24 V -0.015572 1.444537 25 V -0.002836 0.485950 26 V 0.012140 0.303881 27 V 0.019040 0.311688 28 V 0.035613 0.610940 29 V 0.036154 0.337400 30 V 0.048342 0.292317 31 V 0.051081 0.238356 32 V 0.067605 0.360652 33 V 0.073817 0.266153 34 V 0.081964 0.312687 35 V 0.084438 0.339752 36 V 0.101549 0.331172 37 V 0.112894 0.422393 38 V 0.118739 0.585523 39 V 0.124640 0.502498 40 V 0.136053 0.461285 41 V 0.143377 0.676795 42 V 0.152901 0.553710 43 V 0.164379 0.630168 44 V 0.173676 0.862875 45 V 0.195801 0.708112 46 V 0.197523 0.778587 47 V 0.201608 0.679886 48 V 0.204733 0.682952 49 V 0.212595 0.997034 50 V 0.215854 0.780171 51 V 0.223466 0.739666 52 V 0.233423 0.934917 53 V 0.246362 0.663614 54 V 0.256066 0.795750 55 V 0.270971 1.042955 56 V 0.273113 0.709341 57 V 0.294907 1.198949 58 V 0.319375 0.708589 59 V 0.341952 1.007357 60 V 0.375700 1.059790 61 V 0.398477 1.086151 62 V 0.410401 1.367621 63 V 0.416367 0.860503 64 V 0.440821 1.402118 65 V 0.454618 1.509435 66 V 0.487251 1.105665 67 V 0.506488 1.382726 68 V 0.514205 1.334285 69 V 0.529328 1.268542 70 V 0.539510 1.500083 71 V 0.551149 1.589583 72 V 0.555357 1.683907 73 V 0.565311 1.493987 74 V 0.581445 1.240521 75 V 0.595137 1.539579 76 V 0.601643 1.603207 77 V 0.609796 1.817217 78 V 0.627156 1.457768 79 V 0.629650 1.882115 80 V 0.656845 1.681597 81 V 0.690809 1.476977 82 V 0.705033 1.788347 83 V 0.717440 1.368475 84 V 0.726287 2.147535 85 V 0.743752 1.976231 86 V 0.748099 2.047281 87 V 0.767287 2.010538 88 V 0.783045 1.596509 89 V 0.810251 2.070377 90 V 0.814008 1.471286 91 V 0.815662 1.482226 92 V 0.827060 1.608458 93 V 0.843857 1.499275 94 V 0.903935 1.700768 95 V 0.918870 1.966507 96 V 0.952493 1.840506 97 V 0.994910 1.844402 98 V 0.998231 1.620879 99 V 1.028067 1.879227 100 V 1.048093 2.288849 101 V 1.084755 1.951075 102 V 1.102014 1.845439 103 V 1.129195 2.127880 104 V 1.160485 2.442575 105 V 1.170890 1.984716 106 V 1.173791 1.910407 107 V 1.219970 2.073961 108 V 1.241864 1.846725 109 V 1.270962 1.986613 110 V 1.288842 2.292831 111 V 1.314946 2.358376 112 V 1.318840 2.067139 113 V 1.394862 2.607015 114 V 1.454839 2.654991 115 V 1.463479 2.099098 116 V 1.479578 2.706192 117 V 1.498519 3.001555 118 V 1.534940 3.034108 119 V 1.561897 3.038302 120 V 1.600446 2.916830 121 V 1.653501 2.797852 122 V 1.666343 2.334653 123 V 1.702961 2.368383 124 V 1.752769 2.750563 125 V 1.772069 2.910855 126 V 1.773180 2.576963 127 V 1.803263 2.593968 128 V 1.838706 2.688880 129 V 1.908971 2.572863 130 V 2.037162 2.918572 131 V 2.068651 3.275899 132 V 2.074905 2.889777 133 V 2.120733 3.538345 134 V 2.144343 3.034043 135 V 2.155028 3.832842 136 V 2.182795 3.568994 137 V 2.215738 3.660829 138 V 2.241979 3.574131 139 V 2.305938 3.820681 140 V 2.337819 3.273136 141 V 2.344651 4.164016 142 V 2.400930 4.204572 143 V 2.470707 3.524753 144 V 2.514520 3.929583 145 V 2.534204 3.775716 146 V 2.560769 3.991210 147 V 2.625486 3.955449 148 V 2.642022 4.087865 149 V 2.684005 4.138386 150 V 2.699309 4.358938 151 V 2.733951 6.114278 152 V 2.783361 4.248777 153 V 2.786404 5.970510 154 V 2.807492 4.282307 155 V 2.839439 4.469126 156 V 2.855728 4.502338 157 V 2.917994 6.268525 158 V 2.966818 4.816566 159 V 2.974027 6.256713 160 V 3.013287 4.970806 161 V 3.090593 4.808269 162 V 3.120117 4.858789 163 V 3.125083 5.241988 164 V 3.195688 5.839712 165 V 3.219052 5.370497 166 V 3.225466 5.289913 167 V 3.276517 5.106226 168 V 3.289374 5.912619 169 V 3.304651 5.216237 170 V 3.346387 5.219179 171 V 3.367577 5.024975 172 V 3.388049 5.915152 173 V 3.432437 6.848485 174 V 3.475349 6.378465 175 V 3.504809 5.203182 176 V 3.510817 5.820853 177 V 3.531277 6.235819 178 V 3.580188 5.282118 179 V 3.592193 5.908431 180 V 3.621174 6.255300 181 V 3.654649 5.409159 182 V 3.656401 6.148813 183 V 3.712950 5.476870 184 V 3.728709 6.021029 185 V 3.772910 5.906392 186 V 3.821567 5.845397 187 V 3.861150 6.075837 188 V 3.933253 6.176502 189 V 4.026138 6.150289 190 V 4.116333 6.352334 191 V 4.209507 6.221112 192 V 4.291665 6.532741 193 V 4.414820 6.844994 194 V 4.499708 6.866235 195 V 4.749024 7.394259 196 V 4.972907 11.779526 197 V 5.027499 8.165270 198 V 5.476842 11.768999 199 V 5.887767 12.084562 200 V 6.818122 10.256961 201 V 6.922037 10.372175 202 V 6.995402 10.446639 203 V 7.233264 10.666356 204 V 7.285063 10.808738 205 V 23.801914 60.319157 206 V 23.857106 60.315192 207 V 23.994849 60.355836 208 V 24.120824 60.411530 209 V 24.198649 60.469223 210 V 49.932734 123.698532 Total kinetic energy from orbitals= 2.694825908895D+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 1 conformer 2 Storage needed: 133260 in NPA, 177253 in NBO (********** available) GSVD: LWork= 19020 too small for GESVD, short by 30150 words or 30150 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.02300 2 C 1 S Val( 2S) 1.08596 -0.24768 3 C 1 S Ryd( 3S) 0.00157 0.73040 4 C 1 S Ryd( 4S) 0.00010 0.79079 5 C 1 S Ryd( 5S) 0.00000 23.12806 6 C 1 px Val( 2p) 1.11129 -0.08900 7 C 1 px Ryd( 4p) 0.00179 0.52463 8 C 1 px Ryd( 3p) 0.00023 0.28135 9 C 1 px Ryd( 5p) 0.00008 3.13052 10 C 1 py Val( 2p) 1.18866 -0.09028 11 C 1 py Ryd( 4p) 0.00228 0.58021 12 C 1 py Ryd( 3p) 0.00007 0.29919 13 C 1 py Ryd( 5p) 0.00006 3.24095 14 C 1 pz Val( 2p) 1.20130 -0.09353 15 C 1 pz Ryd( 4p) 0.00048 0.50790 16 C 1 pz Ryd( 3p) 0.00003 0.25877 17 C 1 pz Ryd( 5p) 0.00007 3.09759 18 C 1 dxy Ryd( 3d) 0.00076 1.85885 19 C 1 dxy Ryd( 4d) 0.00009 2.81005 20 C 1 dxz Ryd( 3d) 0.00136 1.86474 21 C 1 dxz Ryd( 4d) 0.00000 2.80923 22 C 1 dyz Ryd( 3d) 0.00057 1.67886 23 C 1 dyz Ryd( 4d) 0.00001 2.63709 24 C 1 dx2y2 Ryd( 3d) 0.00101 2.01816 25 C 1 dx2y2 Ryd( 4d) 0.00018 2.98569 26 C 1 dz2 Ryd( 3d) 0.00109 1.92909 27 C 1 dz2 Ryd( 4d) 0.00005 2.95538 28 C 2 S Cor( 1S) 1.99911 -10.02487 29 C 2 S Val( 2S) 0.95828 -0.17350 30 C 2 S Ryd( 3S) 0.00203 0.92676 31 C 2 S Ryd( 4S) 0.00024 0.93390 32 C 2 S Ryd( 5S) 0.00001 22.05610 33 C 2 px Val( 2p) 1.04453 -0.04179 34 C 2 px Ryd( 4p) 0.00372 0.77229 35 C 2 px Ryd( 3p) 0.00046 0.52570 36 C 2 px Ryd( 5p) 0.00018 3.48547 37 C 2 py Val( 2p) 1.14351 -0.04338 38 C 2 py Ryd( 4p) 0.00369 0.84966 39 C 2 py Ryd( 3p) 0.00020 0.32032 40 C 2 py Ryd( 5p) 0.00013 3.52931 41 C 2 pz Val( 2p) 1.01828 -0.10198 42 C 2 pz Ryd( 4p) 0.00273 0.48151 43 C 2 pz Ryd( 3p) 0.00033 0.35233 44 C 2 pz Ryd( 5p) 0.00005 2.77661 45 C 2 dxy Ryd( 3d) 0.00102 2.25296 46 C 2 dxy Ryd( 4d) 0.00018 3.17116 47 C 2 dxz Ryd( 3d) 0.00048 1.81539 48 C 2 dxz Ryd( 4d) 0.00008 2.72189 49 C 2 dyz Ryd( 3d) 0.00016 1.70976 50 C 2 dyz Ryd( 4d) 0.00007 2.54134 51 C 2 dx2y2 Ryd( 3d) 0.00071 2.19726 52 C 2 dx2y2 Ryd( 4d) 0.00066 3.23237 53 C 2 dz2 Ryd( 3d) 0.00096 2.07083 54 C 2 dz2 Ryd( 4d) 0.00016 2.92004 55 C 3 S Cor( 1S) 1.99902 -10.02337 56 C 3 S Val( 2S) 0.94864 -0.15979 57 C 3 S Ryd( 3S) 0.00279 0.92597 58 C 3 S Ryd( 4S) 0.00016 1.24842 59 C 3 S Ryd( 5S) 0.00001 21.58987 60 C 3 px Val( 2p) 1.06453 -0.04885 61 C 3 px Ryd( 4p) 0.00497 0.82049 62 C 3 px Ryd( 3p) 0.00038 0.59141 63 C 3 px Ryd( 5p) 0.00012 3.55344 64 C 3 py Val( 2p) 1.16277 -0.05179 65 C 3 py Ryd( 4p) 0.00552 0.97160 66 C 3 py Ryd( 3p) 0.00028 0.39808 67 C 3 py Ryd( 5p) 0.00012 3.38453 68 C 3 pz Val( 2p) 1.02078 -0.10332 69 C 3 pz Ryd( 4p) 0.00091 0.50661 70 C 3 pz Ryd( 3p) 0.00030 0.33651 71 C 3 pz Ryd( 5p) 0.00004 2.79260 72 C 3 dxy Ryd( 3d) 0.00095 2.23436 73 C 3 dxy Ryd( 4d) 0.00024 3.22193 74 C 3 dxz Ryd( 3d) 0.00074 1.72600 75 C 3 dxz Ryd( 4d) 0.00002 2.77695 76 C 3 dyz Ryd( 3d) 0.00021 1.61707 77 C 3 dyz Ryd( 4d) 0.00004 2.62119 78 C 3 dx2y2 Ryd( 3d) 0.00057 2.32054 79 C 3 dx2y2 Ryd( 4d) 0.00092 3.44391 80 C 3 dz2 Ryd( 3d) 0.00107 2.07196 81 C 3 dz2 Ryd( 4d) 0.00010 3.06987 82 C 4 S Cor( 1S) 1.99904 -10.02546 83 C 4 S Val( 2S) 0.95859 -0.17483 84 C 4 S Ryd( 4S) 0.00248 1.00841 85 C 4 S Ryd( 3S) 0.00015 0.84040 86 C 4 S Ryd( 5S) 0.00000 21.93246 87 C 4 px Val( 2p) 1.07691 -0.06286 88 C 4 px Ryd( 4p) 0.00607 0.90537 89 C 4 px Ryd( 3p) 0.00026 0.61609 90 C 4 px Ryd( 5p) 0.00012 3.36342 91 C 4 py Val( 2p) 1.16305 -0.06471 92 C 4 py Ryd( 4p) 0.00343 1.10561 93 C 4 py Ryd( 3p) 0.00060 0.55985 94 C 4 py Ryd( 5p) 0.00015 3.20725 95 C 4 pz Val( 2p) 1.10973 -0.11352 96 C 4 pz Ryd( 4p) 0.00180 0.51737 97 C 4 pz Ryd( 3p) 0.00055 0.34658 98 C 4 pz Ryd( 5p) 0.00007 2.72703 99 C 4 dxy Ryd( 3d) 0.00107 2.25463 100 C 4 dxy Ryd( 4d) 0.00031 3.45687 101 C 4 dxz Ryd( 3d) 0.00071 1.46681 102 C 4 dxz Ryd( 4d) 0.00003 3.01338 103 C 4 dyz Ryd( 3d) 0.00039 1.34411 104 C 4 dyz Ryd( 4d) 0.00005 2.88704 105 C 4 dx2y2 Ryd( 3d) 0.00069 2.13066 106 C 4 dx2y2 Ryd( 4d) 0.00078 3.59233 107 C 4 dz2 Ryd( 3d) 0.00134 1.96306 108 C 4 dz2 Ryd( 4d) 0.00004 3.31550 109 C 5 S Cor( 1S) 1.99892 -10.10327 110 C 5 S Val( 2S) 0.91274 -0.18797 111 C 5 S Ryd( 3S) 0.00363 0.95743 112 C 5 S Ryd( 4S) 0.00014 1.35942 113 C 5 S Ryd( 5S) 0.00003 21.00911 114 C 5 px Val( 2p) 0.80195 -0.03948 115 C 5 px Ryd( 4p) 0.00960 0.90872 116 C 5 px Ryd( 3p) 0.00060 0.34254 117 C 5 px Ryd( 5p) 0.00016 2.99093 118 C 5 py Val( 2p) 1.09522 -0.07176 119 C 5 py Ryd( 4p) 0.00291 0.96240 120 C 5 py Ryd( 3p) 0.00036 0.35120 121 C 5 py Ryd( 5p) 0.00022 3.03877 122 C 5 pz Val( 2p) 0.97582 -0.12585 123 C 5 pz Ryd( 4p) 0.00256 0.52276 124 C 5 pz Ryd( 3p) 0.00027 0.30538 125 C 5 pz Ryd( 5p) 0.00009 2.65194 126 C 5 dxy Ryd( 3d) 0.00123 2.70380 127 C 5 dxy Ryd( 4d) 0.00028 2.90597 128 C 5 dxz Ryd( 3d) 0.00133 2.11106 129 C 5 dxz Ryd( 4d) 0.00003 2.31591 130 C 5 dyz Ryd( 3d) 0.00018 1.93263 131 C 5 dyz Ryd( 4d) 0.00006 2.20095 132 C 5 dx2y2 Ryd( 3d) 0.00110 2.66762 133 C 5 dx2y2 Ryd( 4d) 0.00032 2.92902 134 C 5 dz2 Ryd( 3d) 0.00079 2.33407 135 C 5 dz2 Ryd( 4d) 0.00020 2.60553 136 O 6 S Cor( 1S) 1.99977 -18.95577 137 O 6 S Val( 2S) 1.66150 -0.92334 138 O 6 S Ryd( 3S) 0.00046 0.90288 139 O 6 S Ryd( 4S) 0.00008 2.76297 140 O 6 S Ryd( 5S) 0.00000 49.13105 141 O 6 px Val( 2p) 1.60739 -0.34057 142 O 6 px Ryd( 3p) 0.00128 0.53513 143 O 6 px Ryd( 4p) 0.00023 1.44121 144 O 6 px Ryd( 5p) 0.00003 4.73616 145 O 6 py Val( 2p) 1.52351 -0.31154 146 O 6 py Ryd( 3p) 0.00216 0.78108 147 O 6 py Ryd( 4p) 0.00010 1.55939 148 O 6 py Ryd( 5p) 0.00001 4.79343 149 O 6 pz Val( 2p) 1.86626 -0.32970 150 O 6 pz Ryd( 3p) 0.00258 0.49224 151 O 6 pz Ryd( 4p) 0.00004 1.24760 152 O 6 pz Ryd( 5p) 0.00001 4.51160 153 O 6 dxy Ryd( 3d) 0.00334 1.79547 154 O 6 dxy Ryd( 4d) 0.00004 6.99355 155 O 6 dxz Ryd( 3d) 0.00246 1.70476 156 O 6 dxz Ryd( 4d) 0.00002 6.87200 157 O 6 dyz Ryd( 3d) 0.00088 1.47165 158 O 6 dyz Ryd( 4d) 0.00001 6.73325 159 O 6 dx2y2 Ryd( 3d) 0.00540 2.06652 160 O 6 dx2y2 Ryd( 4d) 0.00005 7.03830 161 O 6 dz2 Ryd( 3d) 0.00328 1.72865 162 O 6 dz2 Ryd( 4d) 0.00001 6.84781 163 H 7 S Val( 1S) 0.52511 0.08859 164 H 7 S Ryd( 2S) 0.00090 0.82888 165 H 7 S Ryd( 3S) 0.00040 1.95266 166 H 7 px Ryd( 2p) 0.00038 2.07262 167 H 7 py Ryd( 2p) 0.00022 2.91945 168 H 7 pz Ryd( 2p) 0.00077 1.90298 169 H 8 S Val( 1S) 0.82275 0.01092 170 H 8 S Ryd( 2S) 0.00099 0.86227 171 H 8 S Ryd( 3S) 0.00011 2.01786 172 H 8 px Ryd( 2p) 0.00006 2.44829 173 H 8 py Ryd( 2p) 0.00044 2.92421 174 H 8 pz Ryd( 2p) 0.00020 1.86565 175 H 9 S Val( 1S) 0.80744 0.02608 176 H 9 S Ryd( 2S) 0.00337 0.32926 177 H 9 S Ryd( 3S) 0.00013 2.28753 178 H 9 px Ryd( 2p) 0.00008 2.53151 179 H 9 py Ryd( 2p) 0.00032 2.91274 180 H 9 pz Ryd( 2p) 0.00023 1.91068 181 H 10 S Val( 1S) 0.80748 0.04114 182 H 10 S Ryd( 2S) 0.00146 1.06354 183 H 10 S Ryd( 3S) 0.00009 1.90333 184 H 10 px Ryd( 2p) 0.00009 2.53570 185 H 10 py Ryd( 2p) 0.00047 2.89040 186 H 10 pz Ryd( 2p) 0.00018 1.91660 187 H 11 S Val( 1S) 0.81713 0.04069 188 H 11 S Ryd( 2S) 0.00103 0.99847 189 H 11 S Ryd( 3S) 0.00012 1.94911 190 H 11 px Ryd( 2p) 0.00010 2.43752 191 H 11 py Ryd( 2p) 0.00044 2.87214 192 H 11 pz Ryd( 2p) 0.00020 1.92510 193 H 12 S Val( 1S) 0.79363 0.03135 194 H 12 S Ryd( 2S) 0.00096 0.57049 195 H 12 S Ryd( 3S) 0.00009 2.22105 196 H 12 px Ryd( 2p) 0.00016 2.25224 197 H 12 py Ryd( 2p) 0.00011 2.03868 198 H 12 pz Ryd( 2p) 0.00019 2.48650 199 H 13 S Val( 1S) 0.79363 0.03135 200 H 13 S Ryd( 2S) 0.00096 0.57049 201 H 13 S Ryd( 3S) 0.00009 2.22105 202 H 13 px Ryd( 2p) 0.00016 2.25221 203 H 13 py Ryd( 2p) 0.00011 2.03865 204 H 13 pz Ryd( 2p) 0.00019 2.48655 205 H 14 S Val( 1S) 0.79876 0.03329 206 H 14 S Ryd( 2S) 0.00110 0.75078 207 H 14 S Ryd( 3S) 0.00008 2.03023 208 H 14 px Ryd( 2p) 0.00013 2.10968 209 H 14 py Ryd( 2p) 0.00027 2.81239 210 H 14 pz Ryd( 2p) 0.00010 1.92477 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.59842 1.99934 4.58720 0.01188 6.59842 C 2 -0.18196 1.99911 4.16460 0.01825 6.18196 C 3 -0.21618 1.99902 4.19671 0.02045 6.21618 C 4 -0.32841 1.99904 4.30828 0.02109 6.32841 C 5 0.18927 1.99892 3.78572 0.02609 5.81073 O 6 -0.68089 1.99977 6.65866 0.02246 8.68089 H 7 0.47223 0.00000 0.52511 0.00266 0.52777 H 8 0.17545 0.00000 0.82275 0.00181 0.82455 H 9 0.18844 0.00000 0.80744 0.00413 0.81156 H 10 0.19023 0.00000 0.80748 0.00229 0.80977 H 11 0.18096 0.00000 0.81713 0.00190 0.81904 H 12 0.20486 0.00000 0.79363 0.00151 0.79514 H 13 0.20486 0.00000 0.79363 0.00151 0.79514 H 14 0.19956 0.00000 0.79876 0.00168 0.80044 ======================================================================= * Total * -0.00000 11.99521 33.86711 0.13768 46.00000 Natural Population -------------------------------------------------------- Core 11.99521 ( 99.9601% of 12) Valence 33.86711 ( 99.6092% of 34) Natural Minimal Basis 45.86232 ( 99.7007% of 46) Natural Rydberg Basis 0.13768 ( 0.2993% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.50) C 2 [core]2S( 0.96)2p( 3.21)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.25)4p( 0.01) C 4 [core]2S( 0.96)2p( 3.35)4p( 0.01) C 5 [core]2S( 0.91)2p( 2.87)4p( 0.02) O 6 [core]2S( 1.66)2p( 5.00)3p( 0.01)3d( 0.02) H 7 1S( 0.53) H 8 1S( 0.82) H 9 1S( 0.81) H 10 1S( 0.81) H 11 1S( 0.82) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.80) 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 45.42661 0.57339 6 15 0 2 1 2 0.14 2(2) 1.90 45.42661 0.57339 6 15 0 2 1 2 0.14 3(1) 1.80 45.42661 0.57339 6 15 0 2 0 2 0.14 4(2) 1.80 45.42661 0.57339 6 15 0 2 0 2 0.14 5(1) 1.70 45.42661 0.57339 6 15 0 2 0 2 0.14 6(2) 1.70 45.42661 0.57339 6 15 0 2 0 2 0.14 7(1) 1.60 45.42661 0.57339 6 15 0 2 0 2 0.14 8(2) 1.60 45.42661 0.57339 6 15 0 2 0 2 0.14 9(1) 1.50 44.09028 1.90972 6 15 0 2 1 4 0.92 10(2) 1.50 45.42661 0.57339 6 15 0 2 0 2 0.14 11(3) 1.50 45.42661 0.57339 6 15 0 2 0 2 0.14 12(1) 1.80 45.42661 0.57339 6 15 0 2 0 2 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 11.99522 ( 99.960% of 12) Valence Lewis 33.43139 ( 98.328% of 34) ================== ============================ Total Lewis 45.42661 ( 98.753% of 46) ----------------------------------------------------- Valence non-Lewis 0.49720 ( 1.081% of 46) Rydberg non-Lewis 0.07620 ( 0.166% of 46) ================== ============================ Total non-Lewis 0.57339 ( 1.247% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98672) BD ( 1) C 1 - C 2 ( 50.33%) 0.7094* C 1 s( 30.76%)p 2.25( 69.15%)d 0.00( 0.10%) 0.0003 0.5539 0.0275 0.0026 0.0000 0.7617 -0.0127 -0.0128 0.0005 -0.3327 0.0132 0.0045 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0200 0.0010 0.0000 -0.0000 -0.0000 0.0000 0.0175 -0.0002 -0.0159 0.0003 ( 49.67%) 0.7048* C 2 s( 33.44%)p 1.99( 66.48%)d 0.00( 0.08%) -0.0001 0.5781 -0.0140 -0.0025 -0.0008 -0.7480 0.0237 0.0120 0.0036 0.3228 0.0140 -0.0080 -0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0155 -0.0025 0.0000 -0.0000 0.0000 -0.0000 0.0071 0.0054 -0.0202 0.0076 2. (1.97819) BD ( 1) C 1 - H 12 ( 60.24%) 0.7761* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0001 -0.4779 0.0084 0.0000 -0.0000 0.4562 -0.0057 0.0025 -0.0008 0.2510 0.0108 0.0006 0.0001 0.7066 0.0066 0.0032 0.0013 -0.0076 -0.0011 -0.0210 -0.0007 -0.0150 0.0011 -0.0037 0.0002 -0.0142 -0.0017 ( 39.76%) 0.6306* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 0.0001 -0.0088 -0.0040 -0.0121 3. (1.97819) BD ( 1) C 1 - H 13 ( 60.24%) 0.7761* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0001 -0.4779 0.0084 0.0000 -0.0000 0.4562 -0.0057 0.0025 -0.0008 0.2509 0.0108 0.0006 0.0001 -0.7066 -0.0066 -0.0032 -0.0013 -0.0076 -0.0011 0.0210 0.0007 0.0150 -0.0011 -0.0037 0.0002 -0.0142 -0.0017 ( 39.76%) 0.6306* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 0.0001 -0.0088 -0.0040 0.0121 4. (1.98840) BD ( 1) C 1 - H 14 ( 60.04%) 0.7748* C 1 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.08%) -0.0000 0.4859 -0.0096 -0.0022 -0.0000 0.0287 0.0167 -0.0028 0.0004 0.8728 0.0060 0.0028 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0053 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0224 -0.0046 -0.0152 -0.0003 ( 39.96%) 0.6322* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 0.0003 -0.0003 -0.0161 0.0000 5. (1.98407) BD ( 1) C 2 - C 3 ( 49.32%) 0.7023* C 2 s( 39.46%)p 1.53( 60.43%)d 0.00( 0.11%) 0.0001 0.6279 -0.0170 0.0029 0.0009 0.6609 -0.0259 -0.0092 0.0011 0.4082 -0.0071 -0.0048 0.0043 0.0000 -0.0000 -0.0000 0.0000 0.0236 0.0040 0.0000 0.0000 0.0000 -0.0000 0.0090 0.0027 -0.0215 0.0041 ( 50.68%) 0.7119* C 3 s( 39.49%)p 1.53( 60.42%)d 0.00( 0.09%) 0.0001 0.6280 -0.0225 0.0025 -0.0002 -0.6614 0.0261 0.0071 -0.0014 -0.4074 0.0015 0.0065 -0.0044 -0.0000 0.0000 0.0000 -0.0000 0.0195 0.0069 0.0000 0.0000 0.0000 -0.0000 0.0033 0.0069 -0.0201 0.0025 6. (1.91584) BD ( 2) C 2 - C 3 ( 49.95%) 0.7068* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -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 0.9991 0.0305 0.0171 0.0042 -0.0000 -0.0000 0.0211 0.0001 0.0113 0.0022 -0.0000 0.0000 0.0000 -0.0000 ( 50.05%) 0.7074* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9994 0.0228 0.0135 0.0034 0.0000 -0.0000 -0.0180 -0.0014 -0.0138 -0.0021 0.0000 -0.0000 -0.0000 -0.0000 7. (1.97313) BD ( 1) C 2 - H 11 ( 59.18%) 0.7693* C 2 s( 27.13%)p 2.68( 72.81%)d 0.00( 0.06%) 0.0003 -0.5200 -0.0285 0.0007 0.0001 -0.0336 -0.0082 0.0038 0.0007 0.8526 0.0065 0.0009 -0.0028 0.0000 -0.0000 0.0000 -0.0000 0.0063 -0.0008 0.0000 0.0000 -0.0000 -0.0000 0.0209 0.0063 0.0089 0.0031 ( 40.82%) 0.6389* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0028 -0.0006 0.0042 -0.0213 -0.0000 8. (1.97392) BD ( 1) C 3 - C 4 ( 49.46%) 0.7032* C 3 s( 33.73%)p 1.96( 66.18%)d 0.00( 0.09%) 0.0001 0.5806 -0.0120 -0.0022 0.0004 0.7480 -0.0127 -0.0101 -0.0032 -0.3192 -0.0052 0.0038 -0.0019 0.0000 -0.0000 0.0000 -0.0000 -0.0159 -0.0053 -0.0000 0.0000 0.0000 -0.0000 0.0087 0.0064 -0.0226 0.0062 ( 50.54%) 0.7109* C 4 s( 35.32%)p 1.83( 64.60%)d 0.00( 0.08%) -0.0001 0.5942 -0.0109 0.0006 0.0002 -0.7402 0.0103 0.0072 0.0018 0.3128 0.0024 -0.0080 0.0023 0.0000 -0.0000 0.0000 -0.0000 -0.0160 -0.0066 0.0000 0.0000 -0.0000 0.0000 0.0049 0.0079 -0.0206 0.0011 9. (1.97152) BD ( 1) C 3 - H 10 ( 59.67%) 0.7724* C 3 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.05%) -0.0003 0.5170 0.0323 -0.0005 -0.0002 -0.0363 -0.0012 -0.0018 0.0010 0.8543 0.0100 0.0011 -0.0020 0.0000 -0.0000 -0.0000 0.0000 -0.0017 -0.0007 -0.0000 -0.0000 -0.0000 0.0000 -0.0165 -0.0101 -0.0120 -0.0007 ( 40.33%) 0.6351* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0037 0.0007 0.0031 -0.0217 -0.0000 10. (1.98788) BD ( 1) C 4 - C 5 ( 50.66%) 0.7118* C 4 s( 37.19%)p 1.69( 62.70%)d 0.00( 0.11%) 0.0000 0.6095 -0.0211 0.0022 -0.0001 0.6683 -0.0348 0.0003 0.0003 0.4233 -0.0007 -0.0073 0.0034 -0.0000 0.0000 0.0000 -0.0000 0.0208 0.0093 -0.0000 -0.0000 -0.0000 0.0000 0.0065 0.0044 -0.0226 0.0011 ( 49.34%) 0.7024* C 5 s( 43.87%)p 1.28( 56.03%)d 0.00( 0.10%) 0.0002 0.6623 -0.0083 -0.0016 0.0010 -0.6083 0.0143 0.0107 -0.0004 -0.4357 0.0042 0.0045 -0.0034 0.0000 -0.0000 0.0000 0.0000 0.0244 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0035 0.0041 -0.0189 0.0046 11. (1.91184) BD ( 2) C 4 - C 5 ( 53.86%) 0.7339* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 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 0.9988 0.0340 0.0217 0.0048 0.0000 0.0000 0.0198 0.0004 0.0169 0.0014 -0.0000 0.0000 -0.0000 0.0000 ( 46.14%) 0.6793* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -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 0.9985 0.0431 0.0154 0.0061 -0.0000 -0.0000 -0.0250 0.0059 -0.0084 -0.0068 0.0000 0.0000 0.0000 0.0000 12. (1.97236) BD ( 1) C 4 - H 9 ( 59.64%) 0.7722* C 4 s( 27.48%)p 2.64( 72.44%)d 0.00( 0.08%) 0.0002 -0.5234 -0.0295 0.0029 0.0002 -0.0615 -0.0093 -0.0009 0.0003 0.8488 -0.0007 -0.0130 -0.0046 -0.0000 0.0000 0.0000 0.0000 0.0030 0.0016 0.0000 -0.0000 0.0000 0.0000 0.0166 0.0093 0.0195 -0.0039 ( 40.36%) 0.6353* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0046 -0.0008 0.0006 -0.0167 0.0000 13. (1.99535) BD ( 1) C 5 - O 6 ( 32.41%) 0.5693* C 5 s( 25.92%)p 2.85( 73.97%)d 0.00( 0.12%) -0.0001 0.5066 -0.0497 0.0024 -0.0022 0.7889 -0.0787 -0.0077 -0.0028 -0.3331 -0.0008 0.0094 0.0020 0.0000 -0.0000 0.0000 -0.0000 -0.0189 -0.0083 0.0000 0.0000 0.0000 -0.0000 0.0129 0.0130 -0.0204 -0.0002 ( 67.59%) 0.8221* O 6 s( 34.01%)p 1.93( 65.67%)d 0.01( 0.32%) 0.0000 0.5830 -0.0130 -0.0001 -0.0000 -0.7633 0.0037 0.0108 0.0002 0.2716 -0.0097 0.0035 0.0007 -0.0000 -0.0000 0.0000 0.0000 -0.0146 -0.0009 0.0000 -0.0000 0.0000 -0.0000 0.0430 0.0012 -0.0339 0.0006 14. (1.97484) BD ( 1) C 5 - H 8 ( 59.02%) 0.7682* C 5 s( 30.35%)p 2.29( 69.58%)d 0.00( 0.07%) -0.0003 0.5499 0.0338 0.0004 0.0001 0.0009 -0.0054 0.0089 -0.0022 0.8340 0.0141 -0.0026 -0.0037 -0.0000 -0.0000 -0.0000 0.0000 -0.0022 0.0010 0.0000 -0.0000 0.0000 -0.0000 -0.0248 -0.0017 -0.0062 -0.0041 ( 40.98%) 0.6402* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0028 0.0005 0.0003 -0.0216 0.0000 15. (1.98788) BD ( 1) O 6 - H 7 ( 73.93%) 0.8598* O 6 s( 20.89%)p 3.77( 78.77%)d 0.02( 0.34%) 0.0001 -0.4570 0.0004 0.0053 0.0001 -0.0319 0.0217 -0.0045 -0.0023 0.8864 -0.0240 -0.0000 -0.0006 0.0001 -0.0000 0.0000 -0.0000 -0.0294 0.0013 -0.0000 0.0000 -0.0000 -0.0000 0.0397 0.0038 0.0311 -0.0006 ( 26.07%) 0.5106* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0043 -0.0010 -0.0045 -0.0190 -0.0000 16. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 -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 17. (1.99911) CR ( 1) C 2 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 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 18. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 19. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 20. (1.99893) CR ( 1) C 5 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 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 21. (1.99976) CR ( 1) O 6 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 22. (1.98118) LP ( 1) O 6 s( 45.02%)p 1.22( 54.86%)d 0.00( 0.13%) -0.0001 0.6709 0.0081 0.0025 0.0001 0.6425 0.0044 -0.0001 0.0022 0.3684 0.0055 0.0047 0.0005 0.0000 -0.0000 0.0000 0.0000 -0.0290 0.0018 -0.0000 0.0000 -0.0000 -0.0000 -0.0168 0.0009 0.0113 0.0004 23. (1.87007) LP ( 2) O 6 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.9990 0.0169 0.0034 -0.0013 0.0000 -0.0000 -0.0356 0.0006 -0.0216 0.0014 -0.0000 0.0000 -0.0000 0.0000 24. (0.00314) RY*( 1) C 1 s( 6.31%)p14.10( 88.96%)d 0.75( 4.73%) 0.0000 0.0025 0.2504 0.0186 -0.0085 -0.0019 -0.5893 -0.0370 0.0341 0.0184 -0.7292 0.0874 0.0078 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.1015 -0.0000 0.0000 -0.0000 0.0000 0.0167 0.1785 -0.0137 0.0681 25. (0.00089) RY*( 2) C 1 s( 0.00%)p 1.00( 54.26%)d 0.84( 45.74%) 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 -0.0249 0.6779 -0.0555 0.2817 0.0000 -0.0000 -0.6696 -0.0514 0.0799 0.0088 0.0000 -0.0000 -0.0000 0.0000 26. (0.00080) RY*( 3) C 1 s( 44.12%)p 0.95( 41.97%)d 0.32( 13.91%) 0.0000 0.0021 0.6372 -0.1870 0.0155 -0.0210 -0.2857 0.0083 0.2852 0.0084 0.4556 -0.0819 -0.2046 -0.0000 0.0000 -0.0000 0.0000 0.1810 -0.1085 -0.0000 0.0000 -0.0000 0.0000 -0.1171 0.1753 0.1830 -0.1290 27. (0.00031) RY*( 4) C 1 s( 17.03%)p 1.49( 25.42%)d 3.38( 57.55%) 0.0000 0.0039 -0.1409 0.3875 0.0169 -0.0028 -0.3659 0.2513 0.0366 0.0052 0.1435 -0.0903 -0.1643 0.0000 -0.0000 0.0000 -0.0000 0.3927 -0.3141 0.0000 -0.0000 0.0000 -0.0000 0.3446 -0.3231 -0.2265 0.2196 28. (0.00019) RY*( 5) C 1 s( 3.61%)p14.00( 50.53%)d12.71( 45.86%) 0.0000 0.0004 -0.0395 0.1853 -0.0131 -0.0338 -0.4755 -0.1305 -0.0780 0.0054 0.4085 -0.0630 0.2900 -0.0000 -0.0000 -0.0000 0.0000 -0.5811 0.2313 -0.0000 -0.0000 -0.0000 0.0000 -0.0307 -0.0302 -0.2494 0.0586 29. (0.00003) RY*( 6) C 1 s( 13.13%)p 4.01( 52.66%)d 2.61( 34.21%) 30. (0.00000) RY*( 7) C 1 s( 99.25%)p 0.01( 0.56%)d 0.00( 0.18%) 31. (0.00000) RY*( 8) C 1 s( 0.23%)p99.99( 98.91%)d 3.69( 0.86%) 32. (0.00001) RY*( 9) C 1 s( 65.96%)p 0.24( 15.58%)d 0.28( 18.45%) 33. (0.00000) RY*(10) C 1 s( 2.14%)p42.04( 89.86%)d 3.74( 8.00%) 34. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 35. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 36. (0.00001) RY*(13) C 1 s( 4.01%)p23.22( 93.12%)d 0.72( 2.87%) 37. (0.00000) RY*(14) C 1 s( 0.19%)p18.06( 3.50%)d99.99( 96.31%) 38. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 45.47%)d 1.20( 54.53%) 39. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 40. (0.00001) RY*(17) C 1 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 41. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(19) C 1 s( 13.97%)p 1.05( 14.68%)d 5.11( 71.35%) 43. (0.00000) RY*(20) C 1 s( 23.20%)p 0.24( 5.60%)d 3.07( 71.21%) 44. (0.00000) RY*(21) C 1 s( 5.41%)p 2.02( 10.94%)d15.46( 83.65%) 45. (0.00000) RY*(22) C 1 s( 1.36%)p 5.90( 8.02%)d66.69( 90.63%) 46. (0.00536) RY*( 1) C 2 s( 6.04%)p13.96( 84.35%)d 1.59( 9.61%) -0.0000 0.0041 0.2451 -0.0168 0.0060 0.0042 0.5144 -0.0586 -0.0676 0.0235 -0.7453 0.1212 -0.0099 0.0000 -0.0000 0.0000 -0.0000 -0.0111 0.0322 -0.0000 -0.0000 -0.0000 0.0000 -0.0013 -0.2957 0.0614 -0.0611 47. (0.00190) RY*( 2) C 2 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.90%) 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0315 0.9402 -0.1102 0.1175 -0.0000 -0.0000 0.1442 0.1283 0.1321 -0.1852 0.0000 -0.0000 -0.0000 0.0000 48. (0.00176) RY*( 3) C 2 s( 8.70%)p 9.96( 86.67%)d 0.53( 4.63%) -0.0000 0.0002 0.2883 -0.0615 0.0124 0.0292 0.7208 -0.0646 -0.1684 0.0126 0.5438 -0.1315 -0.0223 -0.0000 0.0002 -0.0000 0.0000 0.1245 0.0729 0.0000 0.0000 0.0000 -0.0000 -0.0305 0.1449 0.0546 -0.0234 49. (0.00064) RY*( 4) C 2 s( 54.06%)p 0.57( 31.08%)d 0.27( 14.86%) -0.0000 0.0092 0.5663 0.4682 -0.0230 -0.0172 -0.2609 -0.3330 0.1263 0.0177 0.1229 0.0458 -0.3131 -0.0000 0.0000 -0.0000 0.0000 0.1337 -0.1409 0.0000 -0.0000 -0.0000 0.0000 0.0967 -0.2039 0.1383 -0.2021 50. (0.00048) RY*( 5) C 2 s( 11.49%)p 4.15( 47.72%)d 3.55( 40.78%) -0.0000 -0.0032 0.2589 -0.2116 -0.0560 0.0082 -0.1023 0.4999 -0.3713 0.0077 0.0730 -0.0070 -0.2711 0.0000 0.0000 0.0000 -0.0000 0.0060 -0.4733 -0.0000 -0.0000 -0.0000 0.0000 -0.0679 -0.2863 -0.2214 0.2195 51. (0.00017) RY*( 6) C 2 s( 21.72%)p 0.69( 14.98%)d 2.91( 63.30%) 0.0000 -0.0062 -0.3229 0.3327 -0.0469 0.0169 0.1968 -0.1249 -0.0762 -0.0159 0.2124 0.1969 -0.0722 0.0000 0.0000 0.0000 0.0000 -0.4002 0.0541 -0.0001 -0.0001 -0.0000 -0.0000 0.4129 -0.4347 -0.2473 0.2221 52. (0.00014) RY*( 7) C 2 s( 0.00%)p 1.00( 5.58%)d16.91( 94.42%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0092 -0.1683 -0.0862 -0.1413 -0.0000 -0.0000 0.7493 0.6048 0.0234 0.1279 0.0000 -0.0000 -0.0001 0.0001 53. (0.00010) RY*( 8) C 2 s( 46.47%)p 0.25( 11.72%)d 0.90( 41.81%) 54. (0.00006) RY*( 9) C 2 s( 5.43%)p 2.57( 13.93%)d14.86( 80.65%) 55. (0.00004) RY*(10) C 2 s( 4.90%)p 7.63( 37.39%)d11.78( 57.71%) 56. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 98.91%)d 0.01( 1.09%) 57. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 98.59%)d 0.01( 1.41%) 58. (0.00000) RY*(13) C 2 s( 98.70%)p 0.01( 0.53%)d 0.01( 0.77%) 59. (0.00001) RY*(14) C 2 s( 0.56%)p99.99( 86.00%)d23.87( 13.43%) 60. (0.00001) RY*(15) C 2 s( 26.43%)p 2.21( 58.38%)d 0.57( 15.19%) 61. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 62. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 1.66%)d59.32( 98.34%) 63. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 4.20%)d22.83( 95.80%) 64. (0.00000) RY*(19) C 2 s( 4.43%)p 0.80( 3.55%)d20.76( 92.02%) 65. (0.00000) RY*(20) C 2 s( 0.29%)p99.99( 92.89%)d23.73( 6.82%) 66. (0.00000) RY*(21) C 2 s( 9.74%)p 2.39( 23.24%)d 6.88( 67.02%) 67. (0.00000) RY*(22) C 2 s( 1.02%)p 7.71( 7.84%)d89.57( 91.14%) 68. (0.00648) RY*( 1) C 3 s( 6.88%)p12.06( 82.94%)d 1.48( 10.18%) -0.0000 0.0038 0.2618 0.0130 0.0094 -0.0005 -0.1652 -0.0362 0.0201 -0.0246 0.8906 -0.0793 0.0191 -0.0000 -0.0000 -0.0000 0.0000 0.0257 -0.0080 -0.0000 -0.0000 -0.0000 0.0000 0.0411 -0.3005 0.0695 -0.0655 69. (0.00430) RY*( 2) C 3 s( 1.77%)p54.27( 96.02%)d 1.25( 2.21%) -0.0000 0.0096 0.1107 0.0728 0.0070 -0.0242 -0.9429 0.0610 0.0436 -0.0095 -0.2426 -0.0582 0.0508 -0.0000 0.0000 0.0000 0.0000 0.0514 0.1032 -0.0000 -0.0000 -0.0000 0.0000 0.0365 -0.0845 -0.0135 0.0107 70. (0.00089) RY*( 3) C 3 s( 63.57%)p 0.41( 25.94%)d 0.17( 10.49%) -0.0000 0.0036 0.7903 0.1024 -0.0247 -0.0037 0.1855 -0.1253 0.0777 -0.0294 -0.2899 0.2643 0.2201 -0.0000 0.0004 -0.0002 0.0002 -0.0562 -0.0700 -0.0007 -0.0001 -0.0002 0.0002 0.1378 -0.2772 0.0106 -0.0299 71. (0.00085) RY*( 4) C 3 s( 0.00%)p 1.00( 29.45%)d 2.40( 70.55%) -0.0000 0.0000 0.0007 0.0001 -0.0000 -0.0000 0.0002 -0.0001 0.0001 -0.0000 -0.0003 0.0002 0.0002 0.0249 -0.4620 0.2188 -0.1802 -0.0000 -0.0001 0.7920 0.1031 0.1929 -0.1744 0.0001 -0.0003 0.0000 -0.0000 72. (0.00043) RY*( 5) C 3 s( 9.79%)p 2.35( 23.04%)d 6.86( 67.17%) -0.0000 0.0053 0.2686 -0.1593 0.0178 0.0120 0.0179 0.1164 0.2382 -0.0135 -0.0147 -0.3720 0.1444 -0.0000 0.0000 0.0000 0.0000 0.5471 -0.3655 0.0000 0.0000 0.0000 -0.0000 -0.3587 0.3200 0.0677 -0.0566 73. (0.00032) RY*( 6) C 3 s( 0.00%)p 1.00( 72.09%)d 0.39( 27.91%) 0.0000 -0.0000 -0.0002 0.0003 -0.0000 0.0000 0.0000 0.0002 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0145 -0.8025 -0.2534 -0.1115 0.0003 -0.0002 -0.4887 0.0082 0.1097 -0.1678 0.0002 -0.0002 -0.0000 0.0000 74. (0.00031) RY*( 7) C 3 s( 20.88%)p 1.47( 30.71%)d 2.32( 48.41%) 0.0000 -0.0025 -0.2740 0.3649 -0.0246 0.0148 0.0363 0.3831 0.2539 0.0156 -0.0057 0.3049 -0.0341 -0.0000 0.0005 0.0002 0.0001 0.4146 -0.3523 0.0003 -0.0000 -0.0001 0.0001 0.3106 -0.2996 -0.0236 0.0352 75. (0.00019) RY*( 8) C 3 s( 6.31%)p13.05( 82.38%)d 1.79( 11.31%) -0.0000 0.0024 0.1919 -0.1476 -0.0669 0.0119 0.0262 0.7945 -0.3652 -0.0087 0.0399 0.2372 -0.0209 0.0000 -0.0001 -0.0000 -0.0000 -0.0219 0.2291 -0.0000 0.0000 0.0000 -0.0000 -0.2097 0.0735 0.0960 -0.0395 76. (0.00012) RY*( 9) C 3 s( 32.73%)p 0.38( 12.41%)d 1.68( 54.86%) -0.0000 0.0158 -0.0137 0.5670 0.0734 0.0091 0.0208 -0.1879 -0.2759 -0.0034 -0.0429 0.0142 -0.1005 -0.0000 0.0000 0.0000 -0.0000 0.1817 0.1306 0.0000 0.0000 0.0000 -0.0000 -0.1766 0.0744 0.5126 -0.4462 77. (0.00006) RY*(10) C 3 s( 18.45%)p 3.10( 57.25%)d 1.32( 24.29%) 78. (0.00005) RY*(11) C 3 s( 4.91%)p 3.45( 16.98%)d15.90( 78.11%) 79. (0.00001) RY*(12) C 3 s( 1.89%)p19.33( 36.58%)d32.53( 61.53%) 80. (0.00001) RY*(13) C 3 s( 12.36%)p 1.34( 16.51%)d 5.76( 71.14%) 81. (0.00001) RY*(14) C 3 s( 14.22%)p 3.11( 44.26%)d 2.92( 41.52%) 82. (0.00000) RY*(15) C 3 s( 93.46%)p 0.04( 4.10%)d 0.03( 2.43%) 83. (0.00001) RY*(16) C 3 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 84. (0.00001) RY*(17) C 3 s( 3.40%)p17.36( 59.02%)d11.06( 37.58%) 85. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 5.25%)d18.03( 94.75%) 86. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 98.99%)d 0.01( 1.01%) 87. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) 88. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 4.14%)d23.16( 95.86%) 89. (0.00000) RY*(22) C 3 s( 9.33%)p 1.30( 12.16%)d 8.42( 78.51%) 90. (0.00496) RY*( 1) C 4 s( 7.70%)p10.98( 84.57%)d 1.00( 7.73%) 0.0000 0.0111 0.2712 0.0580 -0.0002 0.0225 0.8214 0.0504 -0.0943 0.0287 -0.3612 0.1594 -0.0494 0.0000 -0.0000 -0.0000 -0.0000 0.0685 0.0047 -0.0000 0.0000 -0.0000 -0.0000 0.1241 -0.2390 -0.0038 0.0046 91. (0.00453) RY*( 2) C 4 s( 3.38%)p25.90( 87.66%)d 2.64( 8.95%) -0.0000 -0.0014 0.1821 0.0240 0.0105 -0.0184 -0.5181 0.0327 -0.0238 0.0009 -0.7557 0.1863 0.0203 0.0000 -0.0000 -0.0000 0.0000 0.0930 -0.1442 -0.0000 -0.0000 0.0000 -0.0000 0.0739 -0.2300 0.0334 -0.0246 92. (0.00115) RY*( 3) C 4 s( 0.00%)p 1.00( 59.80%)d 0.67( 40.20%) -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 -0.0369 0.7326 -0.1502 0.1935 0.0000 0.0000 0.5646 0.1466 0.1916 -0.1582 -0.0000 -0.0000 -0.0000 -0.0000 93. (0.00090) RY*( 4) C 4 s( 57.89%)p 0.56( 32.39%)d 0.17( 9.72%) 0.0000 0.0009 0.7273 0.2234 -0.0078 -0.0039 -0.1887 -0.1760 0.0309 0.0260 0.4392 0.1458 -0.2036 0.0000 -0.0000 -0.0000 0.0000 0.0344 -0.0682 -0.0000 -0.0000 0.0000 -0.0000 0.1346 -0.2602 -0.0697 0.0265 94. (0.00052) RY*( 5) C 4 s( 21.92%)p 1.29( 28.22%)d 2.27( 49.85%) 0.0000 0.0043 0.3879 -0.2614 0.0201 0.0135 -0.0276 0.4774 -0.0574 0.0211 -0.0710 0.0594 -0.2026 -0.0000 0.0000 0.0000 -0.0000 -0.4513 0.2104 0.0000 0.0000 -0.0000 0.0000 -0.4045 0.2598 0.1229 -0.0655 95. (0.00024) RY*( 6) C 4 s( 2.31%)p10.64( 24.56%)d31.68( 73.13%) -0.0000 0.0127 0.1362 -0.0621 0.0226 -0.0121 0.0170 -0.1541 -0.4683 0.0075 0.0399 -0.0221 0.0022 0.0000 0.0002 -0.0002 0.0001 0.5818 -0.1624 -0.0004 -0.0001 0.0001 -0.0002 -0.4265 0.2087 0.3444 -0.1496 96. (0.00021) RY*( 7) C 4 s( 0.00%)p 1.00( 31.38%)d 2.19( 68.62%) -0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 -0.0083 -0.3156 0.4442 -0.1296 0.0004 -0.0001 0.7188 0.1032 -0.2730 0.2904 -0.0002 0.0001 0.0002 -0.0001 97. (0.00009) RY*( 8) C 4 s( 12.55%)p 1.40( 17.57%)d 5.57( 69.88%) 98. (0.00009) RY*( 9) C 4 s( 22.06%)p 2.81( 62.10%)d 0.72( 15.83%) 99. (0.00006) RY*(10) C 4 s( 18.97%)p 2.33( 44.26%)d 1.94( 36.77%) 100. (0.00003) RY*(11) C 4 s( 2.99%)p16.18( 48.45%)d16.22( 48.55%) 101. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 102. (0.00000) RY*(13) C 4 s( 38.80%)p 1.30( 50.62%)d 0.27( 10.58%) 103. (0.00000) RY*(14) C 4 s( 2.57%)p30.95( 79.49%)d 6.99( 17.94%) 104. (0.00000) RY*(15) C 4 s( 98.27%)p 0.00( 0.38%)d 0.01( 1.35%) 105. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 106. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 11.26%)d 7.88( 88.74%) 107. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 108. (0.00001) RY*(19) C 4 s( 2.97%)p 9.73( 28.87%)d22.99( 68.17%) 109. (0.00001) RY*(20) C 4 s( 7.42%)p 0.75( 5.53%)d11.73( 87.05%) 110. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 88.91%)d 0.12( 11.09%) 111. (0.00000) RY*(22) C 4 s( 0.20%)p28.00( 5.57%)d99.99( 94.23%) 112. (0.00583) RY*( 1) C 5 s( 4.17%)p22.22( 92.59%)d 0.78( 3.24%) 0.0000 0.0327 0.1973 0.0321 -0.0256 0.0739 0.9018 -0.0468 -0.1260 -0.0270 0.2604 -0.1271 0.0667 -0.0000 0.0000 -0.0000 0.0000 0.1058 -0.0806 -0.0000 -0.0000 0.0000 0.0000 0.0238 -0.0084 0.0769 -0.0903 113. (0.00339) RY*( 2) C 5 s( 7.06%)p11.32( 79.91%)d 1.85( 13.03%) -0.0000 -0.0106 0.2603 -0.0452 -0.0259 -0.0071 -0.3131 0.0744 0.0161 -0.0274 0.8225 -0.1314 0.0246 0.0000 -0.0000 0.0000 -0.0000 -0.0699 0.0640 0.0000 -0.0000 0.0000 -0.0000 -0.2239 -0.1966 0.1365 -0.1181 114. (0.00171) RY*( 3) C 5 s( 0.00%)p 1.00( 34.00%)d 1.94( 66.00%) 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 0.0419 -0.5527 0.1010 -0.1504 -0.0000 0.0000 0.7821 0.0056 -0.1933 0.1043 0.0000 -0.0000 -0.0000 0.0000 115. (0.00107) RY*( 4) C 5 s( 33.35%)p 1.05( 35.11%)d 0.95( 31.53%) 0.0000 0.0024 0.5677 0.1046 0.0177 0.0285 -0.1214 0.5100 -0.0171 -0.0203 -0.2020 0.1801 0.0381 0.0000 -0.0000 -0.0000 -0.0000 0.4811 -0.0494 -0.0000 0.0000 -0.0000 0.0000 0.1616 -0.0047 0.1667 -0.1658 116. (0.00064) RY*( 5) C 5 s( 16.94%)p 1.98( 33.59%)d 2.92( 49.47%) -0.0000 0.0032 0.3287 -0.2167 -0.1201 0.0012 -0.0334 -0.1309 0.2326 -0.0225 -0.2117 -0.1113 0.4537 -0.0000 0.0001 -0.0000 0.0000 -0.1203 -0.4861 0.0001 -0.0000 0.0000 -0.0000 -0.4715 0.0929 -0.1041 0.0467 117. (0.00045) RY*( 6) C 5 s( 0.00%)p 1.00( 64.81%)d 0.54( 35.19%) -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0208 0.7806 -0.0350 0.1927 -0.0001 0.0001 0.5271 -0.0040 -0.1496 0.2274 0.0001 -0.0001 0.0000 -0.0000 118. (0.00037) RY*( 7) C 5 s( 22.06%)p 1.75( 38.67%)d 1.78( 39.27%) -0.0000 0.0164 0.3002 0.3427 -0.1131 -0.0019 0.0463 -0.3300 0.1645 -0.0129 -0.1133 0.4576 0.1616 0.0000 -0.0001 -0.0000 -0.0000 -0.3872 0.2057 -0.0001 0.0000 0.0000 -0.0001 0.1208 -0.4031 0.1181 -0.0973 119. (0.00011) RY*( 8) C 5 s( 21.90%)p 1.34( 29.42%)d 2.22( 48.68%) -0.0000 0.0150 0.3447 -0.3097 0.0635 0.0016 -0.0272 -0.1927 -0.1943 -0.0230 -0.2213 -0.1653 -0.3765 0.0000 0.0000 0.0000 0.0000 -0.3110 0.2385 0.0000 -0.0000 0.0000 0.0000 -0.1045 0.3380 0.3690 -0.2681 120. (0.00007) RY*( 9) C 5 s( 41.55%)p 0.26( 10.98%)d 1.14( 47.47%) 121. (0.00004) RY*(10) C 5 s( 4.24%)p13.27( 56.25%)d 9.32( 39.51%) 122. (0.00000) RY*(11) C 5 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 123. (0.00000) RY*(12) C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 124. (0.00000) RY*(13) C 5 s( 1.59%)p28.06( 44.68%)d33.75( 53.73%) 125. (0.00001) RY*(14) C 5 s( 5.39%)p16.01( 86.32%)d 1.54( 8.29%) 126. (0.00000) RY*(15) C 5 s( 0.93%)p30.54( 28.42%)d75.91( 70.65%) 127. (0.00000) RY*(16) C 5 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 128. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 129. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 1.65%)d59.44( 98.35%) 130. (0.00000) RY*(19) C 5 s( 95.24%)p 0.02( 1.91%)d 0.03( 2.85%) 131. (0.00000) RY*(20) C 5 s( 13.52%)p 2.76( 37.31%)d 3.64( 49.17%) 132. (0.00000) RY*(21) C 5 s( 19.87%)p 0.53( 10.60%)d 3.50( 69.53%) 133. (0.00000) RY*(22) C 5 s( 12.06%)p 1.22( 14.66%)d 6.08( 73.28%) 134. (0.00217) RY*( 1) O 6 s( 0.00%)p 1.00( 94.52%)d 0.06( 5.48%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0091 0.9705 -0.0354 0.0448 0.0000 -0.0000 0.2037 0.0967 -0.0068 -0.0622 -0.0000 -0.0000 0.0000 -0.0000 135. (0.00165) RY*( 2) O 6 s( 1.80%)p52.22( 94.13%)d 2.26( 4.07%) -0.0000 -0.0061 -0.0814 0.1064 -0.0073 -0.0022 0.5482 0.0360 -0.0331 0.0024 0.7979 -0.0399 0.0082 -0.0000 0.0002 0.0000 0.0000 -0.0055 0.1129 0.0001 0.0000 0.0000 -0.0000 0.0774 0.1269 -0.0628 0.0433 136. (0.00025) RY*( 3) O 6 s( 30.61%)p 1.71( 52.26%)d 0.56( 17.13%) 0.0000 -0.0070 0.5232 -0.1782 -0.0222 0.0000 0.4469 0.3804 -0.0268 -0.0163 -0.2553 -0.3340 -0.0225 -0.0000 0.0000 0.0000 0.0000 -0.3155 -0.0607 -0.0000 -0.0000 0.0000 0.0000 -0.0977 -0.0716 -0.2310 -0.0097 137. (0.00011) RY*( 4) O 6 s( 8.92%)p 0.76( 6.82%)d 9.45( 84.27%) -0.0000 -0.0076 -0.1941 0.2264 -0.0127 -0.0237 -0.0588 -0.1116 0.2254 -0.0268 -0.0027 -0.0041 0.0124 0.0000 0.0000 0.0000 -0.0000 -0.8071 0.2439 0.0000 -0.0000 0.0000 -0.0000 -0.2821 0.0833 0.2068 -0.0496 138. (0.00006) RY*( 5) O 6 s( 11.32%)p 3.82( 43.26%)d 4.01( 45.41%) 139. (0.00003) RY*( 6) O 6 s( 1.53%)p32.10( 49.19%)d32.16( 49.28%) 140. (0.00001) RY*( 7) O 6 s( 0.00%)p 1.00( 98.16%)d 0.02( 1.84%) 141. (0.00000) RY*( 8) O 6 s( 33.98%)p 1.82( 61.96%)d 0.12( 4.06%) 142. (0.00000) RY*( 9) O 6 s( 0.08%)p99.99( 99.56%)d 4.80( 0.36%) 143. (0.00000) RY*(10) O 6 s( 89.23%)p 0.06( 5.04%)d 0.06( 5.73%) 144. (0.00000) RY*(11) O 6 s( 10.35%)p 6.06( 62.66%)d 2.61( 26.99%) 145. (0.00000) RY*(12) O 6 s( 0.00%)p 1.00(100.00%) 146. (0.00000) RY*(13) O 6 s( 99.93%)p 0.00( 0.04%)d 0.00( 0.03%) 147. (0.00000) RY*(14) O 6 s( 2.19%)p 0.94( 2.05%)d43.68( 95.76%) 148. (0.00000) RY*(15) O 6 s( 0.00%)p 1.00( 4.96%)d19.16( 95.04%) 149. (0.00000) RY*(16) O 6 s( 0.00%)p 1.00( 1.32%)d74.71( 98.68%) 150. (0.00000) RY*(17) O 6 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 151. (0.00000) RY*(18) O 6 s( 0.00%)p 1.00( 1.16%)d85.54( 98.84%) 152. (0.00000) RY*(19) O 6 s( 8.69%)p 3.11( 27.01%)d 7.40( 64.30%) 153. (0.00000) RY*(20) O 6 s( 0.54%)p 3.33( 1.80%)d99.99( 97.66%) 154. (0.00001) RY*(21) O 6 s( 0.87%)p99.99( 94.56%)d 5.24( 4.56%) 155. (0.00000) RY*(22) O 6 s( 0.05%)p 7.36( 0.36%)d99.99( 99.59%) 156. (0.00105) RY*( 1) H 7 s( 83.13%)p 0.20( 16.87%) 0.0056 0.9115 -0.0228 0.3716 -0.1749 0.0000 157. (0.00077) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 1.0000 158. (0.00042) RY*( 3) H 7 s( 91.93%)p 0.09( 8.07%) 0.0027 0.1118 0.9523 -0.2645 -0.1034 0.0000 159. (0.00024) RY*( 4) H 7 s( 21.11%)p 3.74( 78.89%) 0.0054 0.3594 -0.2862 -0.8879 0.0240 -0.0001 160. (0.00000) RY*( 5) H 7 s( 3.86%)p24.91( 96.14%) 161. (0.00100) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0025 0.9999 0.0013 -0.0099 0.0114 0.0000 162. (0.00020) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 163. (0.00011) RY*( 3) H 8 s( 89.88%)p 0.11( 10.12%) 0.0045 -0.0017 0.9480 0.2176 0.2322 -0.0000 164. (0.00007) RY*( 4) H 8 s( 9.66%)p 9.35( 90.34%) 165. (0.00002) RY*( 5) H 8 s( 0.53%)p99.99( 99.47%) 166. (0.00339) RY*( 1) H 9 s( 99.86%)p 0.00( 0.14%) 0.0046 0.9993 -0.0008 0.0371 0.0034 -0.0000 167. (0.00023) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 168. (0.00013) RY*( 3) H 9 s( 91.83%)p 0.09( 8.17%) 0.0038 -0.0018 0.9583 0.0937 -0.2700 0.0000 169. (0.00007) RY*( 4) H 9 s( 7.39%)p12.54( 92.61%) 170. (0.00008) RY*( 5) H 9 s( 0.95%)p99.99( 99.05%) 171. (0.00148) RY*( 1) H 10 s( 99.41%)p 0.01( 0.59%) -0.0024 0.9970 0.0026 -0.0602 0.0482 -0.0000 172. (0.00018) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 173. (0.00011) RY*( 3) H 10 s( 68.24%)p 0.47( 31.76%) 0.0105 -0.0443 0.8248 -0.3347 0.4534 -0.0000 174. (0.00007) RY*( 4) H 10 s( 13.51%)p 6.40( 86.49%) 175. (0.00004) RY*( 5) H 10 s( 18.90%)p 4.29( 81.10%) 176. (0.00104) RY*( 1) H 11 s( 99.49%)p 0.01( 0.51%) -0.0028 0.9974 0.0017 0.0702 0.0130 -0.0000 177. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 178. (0.00013) RY*( 3) H 11 s( 90.94%)p 0.10( 9.06%) 0.0060 -0.0034 0.9536 0.0800 -0.2903 0.0000 179. (0.00008) RY*( 4) H 11 s( 0.51%)p99.99( 99.49%) 180. (0.00004) RY*( 5) H 11 s( 9.11%)p 9.98( 90.89%) 181. (0.00099) RY*( 1) H 12 s( 96.93%)p 0.03( 3.07%) -0.0035 0.9845 0.0061 0.1514 -0.0664 0.0579 182. (0.00013) RY*( 2) H 12 s( 47.30%)p 1.11( 52.70%) 0.0002 -0.0971 0.6809 0.5678 -0.3415 -0.2966 183. (0.00010) RY*( 3) H 12 s( 0.49%)p99.99( 99.51%) 184. (0.00006) RY*( 4) H 12 s( 44.05%)p 1.27( 55.95%) 185. (0.00003) RY*( 5) H 12 s( 11.25%)p 7.89( 88.75%) 186. (0.00099) RY*( 1) H 13 s( 96.93%)p 0.03( 3.07%) -0.0035 0.9845 0.0061 0.1514 -0.0664 -0.0579 187. (0.00013) RY*( 2) H 13 s( 47.30%)p 1.11( 52.70%) 0.0002 -0.0971 0.6809 0.5678 -0.3415 0.2966 188. (0.00010) RY*( 3) H 13 s( 0.49%)p99.99( 99.51%) 189. (0.00006) RY*( 4) H 13 s( 44.05%)p 1.27( 55.95%) 190. (0.00003) RY*( 5) H 13 s( 11.25%)p 7.89( 88.75%) 191. (0.00114) RY*( 1) H 14 s( 96.20%)p 0.04( 3.80%) -0.0031 0.9808 0.0012 0.1657 -0.1027 0.0000 192. (0.00011) RY*( 2) H 14 s( 30.22%)p 2.31( 69.78%) 0.0035 -0.1167 0.5371 0.8110 0.2003 -0.0001 193. (0.00010) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 0.0000 1.0000 194. (0.00008) RY*( 4) H 14 s( 57.80%)p 0.73( 42.20%) 195. (0.00003) RY*( 5) H 14 s( 15.81%)p 5.32( 84.19%) 196. (0.00853) BD*( 1) C 1 - C 2 ( 49.67%) 0.7048* C 1 s( 30.76%)p 2.25( 69.15%)d 0.00( 0.10%) -0.0003 -0.5539 -0.0275 -0.0026 -0.0000 -0.7617 0.0127 0.0128 -0.0005 0.3327 -0.0132 -0.0045 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0200 -0.0010 -0.0000 0.0000 0.0000 -0.0000 -0.0175 0.0002 0.0159 -0.0003 ( 50.33%) -0.7094* C 2 s( 33.44%)p 1.99( 66.48%)d 0.00( 0.08%) 0.0001 -0.5781 0.0140 0.0025 0.0008 0.7480 -0.0237 -0.0120 -0.0036 -0.3228 -0.0140 0.0080 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0155 0.0025 -0.0000 0.0000 -0.0000 0.0000 -0.0071 -0.0054 0.0202 -0.0076 197. (0.01211) BD*( 1) C 1 - H 12 ( 39.76%) 0.6306* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) -0.0001 0.4779 -0.0084 -0.0000 0.0000 -0.4562 0.0057 -0.0025 0.0008 -0.2510 -0.0108 -0.0006 -0.0001 -0.7066 -0.0066 -0.0032 -0.0013 0.0076 0.0011 0.0210 0.0007 0.0150 -0.0011 0.0037 -0.0002 0.0142 0.0017 ( 60.24%) -0.7761* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 -0.0001 0.0088 0.0040 0.0121 198. (0.01211) BD*( 1) C 1 - H 13 ( 39.76%) 0.6306* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) -0.0001 0.4779 -0.0084 -0.0000 0.0000 -0.4562 0.0057 -0.0025 0.0008 -0.2509 -0.0108 -0.0006 -0.0001 0.7066 0.0066 0.0032 0.0013 0.0076 0.0011 -0.0210 -0.0007 -0.0150 0.0011 0.0037 -0.0002 0.0142 0.0017 ( 60.24%) -0.7761* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 -0.0001 0.0088 0.0040 -0.0121 199. (0.00721) BD*( 1) C 1 - H 14 ( 39.96%) 0.6322* C 1 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 -0.4859 0.0096 0.0022 0.0000 -0.0287 -0.0167 0.0028 -0.0004 -0.8728 -0.0060 -0.0028 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0224 0.0046 0.0152 0.0003 ( 60.04%) -0.7748* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 -0.0003 0.0003 0.0161 -0.0000 200. (0.01243) BD*( 1) C 2 - C 3 ( 50.68%) 0.7119* C 2 s( 39.46%)p 1.53( 60.43%)d 0.00( 0.11%) 0.0001 0.6279 -0.0170 0.0029 0.0009 0.6609 -0.0259 -0.0092 0.0011 0.4082 -0.0071 -0.0048 0.0043 0.0000 -0.0000 -0.0000 0.0000 0.0236 0.0040 0.0000 0.0000 0.0000 -0.0000 0.0090 0.0027 -0.0215 0.0041 ( 49.32%) -0.7023* C 3 s( 39.49%)p 1.53( 60.42%)d 0.00( 0.09%) 0.0001 0.6280 -0.0225 0.0025 -0.0002 -0.6614 0.0261 0.0071 -0.0014 -0.4074 0.0015 0.0065 -0.0044 -0.0000 0.0000 0.0000 -0.0000 0.0195 0.0069 0.0000 0.0000 0.0000 -0.0000 0.0033 0.0069 -0.0201 0.0025 201. (0.12616) BD*( 2) C 2 - C 3 ( 50.05%) 0.7074* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -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 0.9991 0.0305 0.0171 0.0042 -0.0000 -0.0000 0.0211 0.0001 0.0113 0.0022 -0.0000 0.0000 0.0000 -0.0000 ( 49.95%) -0.7068* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9994 0.0228 0.0135 0.0034 0.0000 -0.0000 -0.0180 -0.0014 -0.0138 -0.0021 0.0000 -0.0000 -0.0000 -0.0000 202. (0.02046) BD*( 1) C 2 - H 11 ( 40.82%) 0.6389* C 2 s( 27.13%)p 2.68( 72.81%)d 0.00( 0.06%) -0.0003 0.5200 0.0285 -0.0007 -0.0001 0.0336 0.0082 -0.0038 -0.0007 -0.8526 -0.0065 -0.0009 0.0028 -0.0000 0.0000 -0.0000 0.0000 -0.0063 0.0008 -0.0000 -0.0000 0.0000 0.0000 -0.0209 -0.0063 -0.0089 -0.0031 ( 59.18%) -0.7693* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0028 0.0006 -0.0042 0.0213 0.0000 203. (0.01671) BD*( 1) C 3 - C 4 ( 50.54%) 0.7109* C 3 s( 33.73%)p 1.96( 66.18%)d 0.00( 0.09%) 0.0001 0.5806 -0.0120 -0.0022 0.0004 0.7480 -0.0127 -0.0101 -0.0032 -0.3192 -0.0052 0.0038 -0.0019 0.0000 -0.0000 0.0000 -0.0000 -0.0159 -0.0053 -0.0000 0.0000 0.0000 -0.0000 0.0087 0.0064 -0.0226 0.0062 ( 49.46%) -0.7032* C 4 s( 35.32%)p 1.83( 64.60%)d 0.00( 0.08%) -0.0001 0.5942 -0.0109 0.0006 0.0002 -0.7402 0.0103 0.0072 0.0018 0.3128 0.0024 -0.0080 0.0023 0.0000 -0.0000 0.0000 -0.0000 -0.0160 -0.0066 0.0000 0.0000 -0.0000 0.0000 0.0049 0.0079 -0.0206 0.0011 204. (0.02127) BD*( 1) C 3 - H 10 ( 40.33%) 0.6351* C 3 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.05%) 0.0003 -0.5170 -0.0323 0.0005 0.0002 0.0363 0.0012 0.0018 -0.0010 -0.8543 -0.0100 -0.0011 0.0020 -0.0000 0.0000 0.0000 -0.0000 0.0017 0.0007 0.0000 0.0000 0.0000 -0.0000 0.0165 0.0101 0.0120 0.0007 ( 59.67%) -0.7724* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0037 -0.0007 -0.0031 0.0217 0.0000 205. (0.01513) BD*( 1) C 4 - C 5 ( 49.34%) 0.7024* C 4 s( 37.19%)p 1.69( 62.70%)d 0.00( 0.11%) -0.0000 -0.6095 0.0211 -0.0022 0.0001 -0.6683 0.0348 -0.0003 -0.0003 -0.4233 0.0007 0.0073 -0.0034 0.0000 -0.0000 -0.0000 0.0000 -0.0208 -0.0093 0.0000 0.0000 0.0000 -0.0000 -0.0065 -0.0044 0.0226 -0.0011 ( 50.66%) -0.7118* C 5 s( 43.87%)p 1.28( 56.03%)d 0.00( 0.10%) -0.0002 -0.6623 0.0083 0.0016 -0.0010 0.6083 -0.0143 -0.0107 0.0004 0.4357 -0.0042 -0.0045 0.0034 -0.0000 0.0000 -0.0000 -0.0000 -0.0244 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.0041 0.0189 -0.0046 206. (0.17830) BD*( 2) C 4 - C 5 ( 46.14%) 0.6793* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -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 -0.9988 -0.0340 -0.0217 -0.0048 -0.0000 -0.0000 -0.0198 -0.0004 -0.0169 -0.0014 0.0000 -0.0000 0.0000 -0.0000 ( 53.86%) -0.7339* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 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 -0.9985 -0.0431 -0.0154 -0.0061 0.0000 0.0000 0.0250 -0.0059 0.0084 0.0068 -0.0000 -0.0000 -0.0000 -0.0000 207. (0.01933) BD*( 1) C 4 - H 9 ( 40.36%) 0.6353* C 4 s( 27.48%)p 2.64( 72.44%)d 0.00( 0.08%) -0.0002 0.5234 0.0295 -0.0029 -0.0002 0.0615 0.0093 0.0009 -0.0003 -0.8488 0.0007 0.0130 0.0046 0.0000 -0.0000 -0.0000 -0.0000 -0.0030 -0.0016 -0.0000 0.0000 -0.0000 -0.0000 -0.0166 -0.0093 -0.0195 0.0039 ( 59.64%) -0.7722* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0046 0.0008 -0.0006 0.0167 -0.0000 208. (0.01456) BD*( 1) C 5 - O 6 ( 67.59%) 0.8221* C 5 s( 25.92%)p 2.85( 73.97%)d 0.00( 0.12%) -0.0001 0.5066 -0.0497 0.0024 -0.0022 0.7889 -0.0787 -0.0077 -0.0028 -0.3331 -0.0008 0.0094 0.0020 0.0000 -0.0000 0.0000 -0.0000 -0.0189 -0.0083 0.0000 0.0000 0.0000 -0.0000 0.0129 0.0130 -0.0204 -0.0002 ( 32.41%) -0.5693* O 6 s( 34.01%)p 1.93( 65.67%)d 0.01( 0.32%) 0.0000 0.5830 -0.0130 -0.0001 -0.0000 -0.7633 0.0037 0.0108 0.0002 0.2716 -0.0097 0.0035 0.0007 -0.0000 -0.0000 0.0000 0.0000 -0.0146 -0.0009 0.0000 -0.0000 0.0000 -0.0000 0.0430 0.0012 -0.0339 0.0006 209. (0.02331) BD*( 1) C 5 - H 8 ( 40.98%) 0.6402* C 5 s( 30.35%)p 2.29( 69.58%)d 0.00( 0.07%) 0.0003 -0.5499 -0.0338 -0.0004 -0.0001 -0.0009 0.0054 -0.0089 0.0022 -0.8340 -0.0141 0.0026 0.0037 0.0000 0.0000 0.0000 -0.0000 0.0022 -0.0010 -0.0000 0.0000 -0.0000 0.0000 0.0248 0.0017 0.0062 0.0041 ( 59.02%) -0.7682* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0028 -0.0005 -0.0003 0.0216 -0.0000 210. (0.00955) BD*( 1) O 6 - H 7 ( 26.07%) 0.5106* O 6 s( 20.89%)p 3.77( 78.77%)d 0.02( 0.34%) -0.0001 0.4570 -0.0004 -0.0053 -0.0001 0.0319 -0.0217 0.0045 0.0023 -0.8864 0.0240 0.0000 0.0006 -0.0001 0.0000 -0.0000 0.0000 0.0294 -0.0013 0.0000 -0.0000 0.0000 0.0000 -0.0397 -0.0038 -0.0311 0.0006 ( 73.93%) -0.8598* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0043 0.0010 0.0045 0.0190 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 336.5 -- -- -- 90.0 155.1 1.4 5. BD ( 1) C 2 - C 3 90.0 31.5 90.0 32.6 1.1 90.0 212.7 1.2 6. BD ( 2) C 2 - C 3 90.0 31.5 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 33.2 -- -- -- 90.0 216.4 3.2 11. BD ( 2) C 4 - C 5 90.0 33.2 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - O 6 90.0 339.8 90.0 335.3 4.5 -- -- -- 15. BD ( 1) O 6 - H 7 90.0 269.5 90.0 271.1 1.6 -- -- -- 22. LP ( 1) O 6 -- -- 90.0 30.3 -- -- -- -- 23. LP ( 2) O 6 -- -- 0.0 0.0 -- -- -- -- 201. BD*( 2) C 2 - C 3 90.0 31.5 0.0 0.0 90.0 0.0 0.0 90.0 206. BD*( 2) C 4 - C 5 90.0 33.2 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 68. RY*( 1) C 3 1.89 1.71 0.051 1. BD ( 1) C 1 - C 2 / 70. RY*( 3) C 3 0.67 2.47 0.036 1. BD ( 1) C 1 - C 2 /197. BD*( 1) C 1 - H 12 0.51 1.02 0.020 1. BD ( 1) C 1 - C 2 /198. BD*( 1) C 1 - H 13 0.51 1.02 0.020 1. BD ( 1) C 1 - C 2 /200. BD*( 1) C 2 - C 3 2.58 1.30 0.052 1. BD ( 1) C 1 - C 2 /203. BD*( 1) C 3 - C 4 3.95 1.13 0.060 2. BD ( 1) C 1 - H 12 / 47. RY*( 2) C 2 0.67 1.14 0.025 2. BD ( 1) C 1 - H 12 /200. BD*( 1) C 2 - C 3 1.71 1.16 0.040 2. BD ( 1) C 1 - H 12 /201. BD*( 2) C 2 - C 3 3.65 0.55 0.041 3. BD ( 1) C 1 - H 13 / 47. RY*( 2) C 2 0.67 1.14 0.025 3. BD ( 1) C 1 - H 13 /200. BD*( 1) C 2 - C 3 1.71 1.16 0.040 3. BD ( 1) C 1 - H 13 /201. BD*( 2) C 2 - C 3 3.65 0.55 0.041 4. BD ( 1) C 1 - H 14 / 48. RY*( 3) C 2 0.81 1.63 0.032 4. BD ( 1) C 1 - H 14 /202. BD*( 1) C 2 - H 11 3.89 0.93 0.054 5. BD ( 1) C 2 - C 3 / 24. RY*( 1) C 1 1.02 1.49 0.035 5. BD ( 1) C 2 - C 3 / 26. RY*( 3) C 1 0.70 2.33 0.036 5. BD ( 1) C 2 - C 3 / 91. RY*( 2) C 4 2.24 1.85 0.058 5. BD ( 1) C 2 - C 3 /196. BD*( 1) C 1 - C 2 1.85 1.17 0.042 5. BD ( 1) C 2 - C 3 /202. BD*( 1) C 2 - H 11 1.16 1.17 0.033 5. BD ( 1) C 2 - C 3 /203. BD*( 1) C 3 - C 4 3.14 1.24 0.056 5. BD ( 1) C 2 - C 3 /204. BD*( 1) C 3 - H 10 1.45 1.16 0.037 5. BD ( 1) C 2 - C 3 /205. BD*( 1) C 4 - C 5 1.48 1.37 0.040 6. BD ( 2) C 2 - C 3 / 25. RY*( 2) C 1 0.71 1.47 0.029 6. BD ( 2) C 2 - C 3 / 92. RY*( 3) C 4 1.15 1.34 0.036 6. BD ( 2) C 2 - C 3 /197. BD*( 1) C 1 - H 12 3.08 0.65 0.041 6. BD ( 2) C 2 - C 3 /198. BD*( 1) C 1 - H 13 3.08 0.65 0.041 6. BD ( 2) C 2 - C 3 /206. BD*( 2) C 4 - C 5 14.30 0.30 0.060 7. BD ( 1) C 2 - H 11 / 24. RY*( 1) C 1 1.21 1.26 0.035 7. BD ( 1) C 2 - H 11 / 26. RY*( 3) C 1 0.51 2.10 0.029 7. BD ( 1) C 2 - H 11 / 68. RY*( 1) C 3 1.00 1.58 0.036 7. BD ( 1) C 2 - H 11 / 69. RY*( 2) C 3 2.12 1.48 0.050 7. BD ( 1) C 2 - H 11 / 70. RY*( 3) C 3 0.56 2.34 0.032 7. BD ( 1) C 2 - H 11 / 74. RY*( 7) C 3 0.74 2.38 0.038 7. BD ( 1) C 2 - H 11 /199. BD*( 1) C 1 - H 14 2.20 0.90 0.040 7. BD ( 1) C 2 - H 11 /200. BD*( 1) C 2 - C 3 0.97 1.17 0.030 7. BD ( 1) C 2 - H 11 /204. BD*( 1) C 3 - H 10 5.57 0.93 0.064 8. BD ( 1) C 3 - C 4 / 46. RY*( 1) C 2 1.82 1.76 0.051 8. BD ( 1) C 3 - C 4 / 48. RY*( 3) C 2 0.56 1.79 0.028 8. BD ( 1) C 3 - C 4 /113. RY*( 2) C 5 2.03 1.84 0.055 8. BD ( 1) C 3 - C 4 /115. RY*( 4) C 5 0.57 2.23 0.032 8. BD ( 1) C 3 - C 4 /116. RY*( 5) C 5 0.61 3.34 0.040 8. BD ( 1) C 3 - C 4 /196. BD*( 1) C 1 - C 2 3.52 1.09 0.056 8. BD ( 1) C 3 - C 4 /200. BD*( 1) C 2 - C 3 3.40 1.33 0.060 8. BD ( 1) C 3 - C 4 /205. BD*( 1) C 4 - C 5 3.10 1.30 0.057 8. BD ( 1) C 3 - C 4 /207. BD*( 1) C 4 - H 9 0.72 1.07 0.025 8. BD ( 1) C 3 - C 4 /208. BD*( 1) C 5 - O 6 4.50 1.00 0.060 9. BD ( 1) C 3 - H 10 / 46. RY*( 1) C 2 1.75 1.60 0.048 9. BD ( 1) C 3 - H 10 / 48. RY*( 3) C 2 0.72 1.63 0.031 9. BD ( 1) C 3 - H 10 / 91. RY*( 2) C 4 0.98 1.62 0.036 9. BD ( 1) C 3 - H 10 / 93. RY*( 4) C 4 0.65 2.18 0.034 9. BD ( 1) C 3 - H 10 / 95. RY*( 6) C 4 0.51 3.04 0.035 9. BD ( 1) C 3 - H 10 /200. BD*( 1) C 2 - C 3 1.33 1.17 0.035 9. BD ( 1) C 3 - H 10 /202. BD*( 1) C 2 - H 11 5.07 0.93 0.062 9. BD ( 1) C 3 - H 10 /207. BD*( 1) C 4 - H 9 3.73 0.92 0.052 10. BD ( 1) C 4 - C 5 / 68. RY*( 1) C 3 1.67 1.83 0.049 10. BD ( 1) C 4 - C 5 / 69. RY*( 2) C 3 0.65 1.74 0.030 10. BD ( 1) C 4 - C 5 /135. RY*( 2) O 6 0.74 1.75 0.032 10. BD ( 1) C 4 - C 5 /200. BD*( 1) C 2 - C 3 1.75 1.42 0.044 10. BD ( 1) C 4 - C 5 /203. BD*( 1) C 3 - C 4 3.00 1.26 0.055 10. BD ( 1) C 4 - C 5 /207. BD*( 1) C 4 - H 9 1.19 1.17 0.033 10. BD ( 1) C 4 - C 5 /209. BD*( 1) C 5 - H 8 1.51 1.16 0.037 11. BD ( 2) C 4 - C 5 / 71. RY*( 4) C 3 0.82 1.83 0.035 11. BD ( 2) C 4 - C 5 /134. RY*( 1) O 6 1.16 0.93 0.030 11. BD ( 2) C 4 - C 5 /201. BD*( 2) C 2 - C 3 15.50 0.33 0.065 11. BD ( 2) C 4 - C 5 /206. BD*( 2) C 4 - C 5 1.35 0.31 0.019 12. BD ( 1) C 4 - H 9 / 69. RY*( 2) C 3 0.80 1.50 0.031 12. BD ( 1) C 4 - H 9 / 70. RY*( 3) C 3 0.58 2.35 0.033 12. BD ( 1) C 4 - H 9 /112. RY*( 1) C 5 0.55 1.41 0.025 12. BD ( 1) C 4 - H 9 /115. RY*( 4) C 5 0.95 2.09 0.040 12. BD ( 1) C 4 - H 9 /119. RY*( 8) C 5 0.67 2.69 0.038 12. BD ( 1) C 4 - H 9 /204. BD*( 1) C 3 - H 10 3.27 0.94 0.050 12. BD ( 1) C 4 - H 9 /205. BD*( 1) C 4 - C 5 0.92 1.15 0.029 12. BD ( 1) C 4 - H 9 /208. BD*( 1) C 5 - O 6 1.15 0.86 0.028 12. BD ( 1) C 4 - H 9 /209. BD*( 1) C 5 - H 8 4.66 0.92 0.058 13. BD ( 1) C 5 - O 6 /112. RY*( 1) C 5 0.58 1.81 0.029 13. BD ( 1) C 5 - O 6 /203. BD*( 1) C 3 - C 4 1.92 1.42 0.047 13. BD ( 1) C 5 - O 6 /205. BD*( 1) C 4 - C 5 1.07 1.55 0.036 14. BD ( 1) C 5 - H 8 / 90. RY*( 1) C 4 2.99 1.69 0.064 14. BD ( 1) C 5 - H 8 /135. RY*( 2) O 6 0.59 1.53 0.027 14. BD ( 1) C 5 - H 8 /205. BD*( 1) C 4 - C 5 1.28 1.17 0.035 14. BD ( 1) C 5 - H 8 /207. BD*( 1) C 4 - H 9 4.68 0.95 0.060 14. BD ( 1) C 5 - H 8 /210. BD*( 1) O 6 - H 7 2.57 0.93 0.044 15. BD ( 1) O 6 - H 7 /112. RY*( 1) C 5 3.78 1.64 0.070 15. BD ( 1) O 6 - H 7 /209. BD*( 1) C 5 - H 8 2.96 1.15 0.052 16. CR ( 1) C 1 /200. BD*( 1) C 2 - C 3 0.63 10.69 0.074 17. CR ( 1) C 2 / 69. RY*( 2) C 3 2.21 11.01 0.139 17. CR ( 1) C 2 /200. BD*( 1) C 2 - C 3 0.76 10.69 0.081 17. CR ( 1) C 2 /203. BD*( 1) C 3 - C 4 1.16 10.53 0.099 18. CR ( 1) C 3 / 48. RY*( 3) C 2 2.54 11.15 0.150 18. CR ( 1) C 3 / 90. RY*( 1) C 4 0.68 11.18 0.078 18. CR ( 1) C 3 /196. BD*( 1) C 1 - C 2 1.04 10.46 0.093 18. CR ( 1) C 3 /200. BD*( 1) C 2 - C 3 0.80 10.69 0.083 18. CR ( 1) C 3 /205. BD*( 1) C 4 - C 5 0.58 10.66 0.071 19. CR ( 1) C 4 / 69. RY*( 2) C 3 0.82 11.01 0.085 19. CR ( 1) C 4 / 70. RY*( 3) C 3 0.59 11.86 0.075 19. CR ( 1) C 4 /112. RY*( 1) C 5 1.76 10.92 0.124 19. CR ( 1) C 4 /115. RY*( 4) C 5 0.59 11.60 0.074 19. CR ( 1) C 4 /200. BD*( 1) C 2 - C 3 0.71 10.69 0.078 19. CR ( 1) C 4 /205. BD*( 1) C 4 - C 5 0.56 10.66 0.069 19. CR ( 1) C 4 /208. BD*( 1) C 5 - O 6 0.82 10.37 0.083 19. CR ( 1) C 4 /209. BD*( 1) C 5 - H 8 0.54 10.43 0.068 20. CR ( 1) C 5 / 90. RY*( 1) C 4 0.96 11.26 0.093 20. CR ( 1) C 5 / 91. RY*( 2) C 4 1.22 11.22 0.105 20. CR ( 1) C 5 /203. BD*( 1) C 3 - C 4 0.97 10.61 0.091 20. CR ( 1) C 5 /205. BD*( 1) C 4 - C 5 1.35 10.74 0.108 20. CR ( 1) C 5 /208. BD*( 1) C 5 - O 6 1.38 10.45 0.108 21. CR ( 1) O 6 /112. RY*( 1) C 5 1.98 19.85 0.177 21. CR ( 1) O 6 /158. RY*( 3) H 7 0.50 20.76 0.091 22. LP ( 1) O 6 /112. RY*( 1) C 5 3.26 1.51 0.063 22. LP ( 1) O 6 /158. RY*( 3) H 7 0.62 2.42 0.035 22. LP ( 1) O 6 /205. BD*( 1) C 4 - C 5 5.41 1.25 0.074 22. LP ( 1) O 6 /209. BD*( 1) C 5 - H 8 1.96 1.02 0.040 23. LP ( 2) O 6 /114. RY*( 3) C 5 1.90 1.83 0.055 23. LP ( 2) O 6 /157. RY*( 2) H 7 1.12 2.24 0.046 23. LP ( 2) O 6 /206. BD*( 2) C 4 - C 5 29.88 0.37 0.095 201. BD*( 2) C 2 - C 3 / 73. RY*( 6) C 3 0.85 0.65 0.083 206. BD*( 2) C 4 - C 5 /117. RY*( 6) C 5 0.92 0.93 0.087 206. BD*( 2) C 4 - C 5 /201. BD*( 2) C 2 - C 3 37.06 0.02 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H8O) 1. BD ( 1) C 1 - C 2 1.98672 -0.63026 203(v),200(g),68(v),70(v) 197(g),198(g) 2. BD ( 1) C 1 - H 12 1.97819 -0.49440 201(v),200(v),47(v) 3. BD ( 1) C 1 - H 13 1.97819 -0.49440 201(v),200(v),47(v) 4. BD ( 1) C 1 - H 14 1.98840 -0.49804 202(v),48(v) 5. BD ( 1) C 2 - C 3 1.98407 -0.73568 203(g),91(v),196(g),205(v) 204(g),202(g),24(v),26(v) 6. BD ( 2) C 2 - C 3 1.91584 -0.26211 206(v),198(v),197(v),92(v) 25(v) 7. BD ( 1) C 2 - H 11 1.97313 -0.50152 204(v),199(v),69(v),24(v) 68(v),200(g),74(v),70(v) 26(v) 8. BD ( 1) C 3 - C 4 1.97392 -0.65994 208(v),196(v),200(g),205(g) 113(v),46(v),207(g),116(v) 115(v),48(v) 9. BD ( 1) C 3 - H 10 1.97152 -0.50387 202(v),207(v),46(v),200(g) 91(v),48(v),93(v),95(v) 10. BD ( 1) C 4 - C 5 1.98788 -0.75680 203(g),200(v),68(v),209(g) 207(g),135(v),69(v) 11. BD ( 2) C 4 - C 5 1.91184 -0.27951 201(v),206(g),134(v),71(v) 12. BD ( 1) C 4 - H 9 1.97236 -0.51671 209(v),204(v),208(v),115(v) 205(g),69(v),119(v),70(v) 112(v) 13. BD ( 1) C 5 - O 6 1.99535 -0.91582 203(v),205(g),112(g) 14. BD ( 1) C 5 - H 8 1.97484 -0.53617 207(v),90(v),210(v),205(g) 135(v) 15. BD ( 1) O 6 - H 7 1.98788 -0.74794 112(v),209(v) 16. CR ( 1) C 1 1.99934 -10.02290 200(v) 17. CR ( 1) C 2 1.99911 -10.02510 69(v),203(v),200(g),204(v) 18. CR ( 1) C 3 1.99902 -10.02349 48(v),196(v),200(g),90(v) 205(v) 19. CR ( 1) C 4 1.99905 -10.02570 112(v),208(v),69(v),200(v) 115(v),70(v),205(g),209(v) 20. CR ( 1) C 5 1.99893 -10.10348 208(g),205(g),91(v),203(v) 90(v),207(v) 21. CR ( 1) O 6 1.99976 -18.95623 112(v),158(v) 22. LP ( 1) O 6 1.98118 -0.61705 205(v),112(v),209(v),158(v) 23. LP ( 2) O 6 1.87007 -0.33235 206(v),114(v),157(v) 24. RY*( 1) C 1 0.00314 0.75829 25. RY*( 2) C 1 0.00089 1.20861 26. RY*( 3) C 1 0.00080 1.59640 27. RY*( 4) C 1 0.00031 0.92503 28. RY*( 5) C 1 0.00019 1.08925 29. RY*( 6) C 1 0.00003 0.88837 30. RY*( 7) C 1 0.00000 23.05602 31. RY*( 8) C 1 0.00000 0.30203 32. RY*( 9) C 1 0.00001 1.03476 33. RY*( 10) C 1 0.00000 2.15610 34. RY*( 11) C 1 0.00000 0.25947 35. RY*( 12) C 1 0.00000 2.87219 36. RY*( 13) C 1 0.00001 2.73309 37. RY*( 14) C 1 0.00000 3.37220 38. RY*( 15) C 1 0.00000 1.46585 39. RY*( 16) C 1 0.00000 2.72652 40. RY*( 17) C 1 0.00001 1.68413 41. RY*( 18) C 1 0.00000 2.63491 42. RY*( 19) C 1 0.00000 1.91336 43. RY*( 20) C 1 0.00000 2.63561 44. RY*( 21) C 1 0.00000 1.83463 45. RY*( 22) C 1 0.00000 2.95568 46. RY*( 1) C 2 0.00536 1.09827 47. RY*( 2) C 2 0.00190 0.64260 48. RY*( 3) C 2 0.00176 1.12934 49. RY*( 4) C 2 0.00064 1.71233 50. RY*( 5) C 2 0.00048 2.27911 51. RY*( 6) C 2 0.00017 1.44304 52. RY*( 7) C 2 0.00014 3.11206 53. RY*( 8) C 2 0.00010 1.55352 54. RY*( 9) C 2 0.00006 2.77725 55. RY*( 10) C 2 0.00004 1.89829 56. RY*( 11) C 2 0.00000 0.35278 57. RY*( 12) C 2 0.00000 2.82344 58. RY*( 13) C 2 0.00000 21.70282 59. RY*( 14) C 2 0.00001 0.66617 60. RY*( 15) C 2 0.00001 2.49275 61. RY*( 16) C 2 0.00000 1.27897 62. RY*( 17) C 2 0.00000 1.67692 63. RY*( 18) C 2 0.00000 2.51381 64. RY*( 19) C 2 0.00000 2.83691 65. RY*( 20) C 2 0.00000 2.21189 66. RY*( 21) C 2 0.00000 2.03787 67. RY*( 22) C 2 0.00000 3.38307 68. RY*( 1) C 3 0.00648 1.07729 69. RY*( 2) C 3 0.00430 0.98207 70. RY*( 3) C 3 0.00089 1.83581 71. RY*( 4) C 3 0.00085 1.55075 72. RY*( 5) C 3 0.00043 1.71504 73. RY*( 6) C 3 0.00032 0.70085 74. RY*( 7) C 3 0.00031 1.87455 75. RY*( 8) C 3 0.00019 1.00872 76. RY*( 9) C 3 0.00012 1.59082 77. RY*( 10) C 3 0.00006 3.17696 78. RY*( 11) C 3 0.00005 3.50343 79. RY*( 12) C 3 0.00001 1.41907 80. RY*( 13) C 3 0.00001 3.03913 81. RY*( 14) C 3 0.00001 2.88164 82. RY*( 15) C 3 0.00000 19.67777 83. RY*( 16) C 3 0.00001 2.59475 84. RY*( 17) C 3 0.00001 2.79101 85. RY*( 18) C 3 0.00000 2.62108 86. RY*( 19) C 3 0.00000 2.83035 87. RY*( 20) C 3 0.00000 0.52131 88. RY*( 21) C 3 0.00000 1.55900 89. RY*( 22) C 3 0.00000 3.25302 90. RY*( 1) C 4 0.00496 1.15689 91. RY*( 2) C 4 0.00453 1.11713 92. RY*( 3) C 4 0.00115 1.08137 93. RY*( 4) C 4 0.00090 1.67463 94. RY*( 5) C 4 0.00052 1.50491 95. RY*( 6) C 4 0.00024 2.53913 96. RY*( 7) C 4 0.00021 1.30619 97. RY*( 8) C 4 0.00009 3.29768 98. RY*( 9) C 4 0.00009 1.46917 99. RY*( 10) C 4 0.00006 1.62704 100. RY*( 11) C 4 0.00003 2.10239 101. RY*( 12) C 4 0.00000 2.80941 102. RY*( 13) C 4 0.00000 1.07007 103. RY*( 14) C 4 0.00000 2.61691 104. RY*( 15) C 4 0.00000 21.51049 105. RY*( 16) C 4 0.00000 2.67003 106. RY*( 17) C 4 0.00000 1.22967 107. RY*( 18) C 4 0.00000 2.86145 108. RY*( 19) C 4 0.00001 1.88691 109. RY*( 20) C 4 0.00001 3.29175 110. RY*( 21) C 4 0.00000 0.34658 111. RY*( 22) C 4 0.00000 3.36407 112. RY*( 1) C 5 0.00583 0.89701 113. RY*( 2) C 5 0.00339 1.18237 114. RY*( 3) C 5 0.00171 1.50086 115. RY*( 4) C 5 0.00107 1.57287 116. RY*( 5) C 5 0.00064 2.67930 117. RY*( 6) C 5 0.00045 0.96307 118. RY*( 7) C 5 0.00037 1.80781 119. RY*( 8) C 5 0.00011 2.17436 120. RY*( 9) C 5 0.00007 1.29218 121. RY*( 10) C 5 0.00004 1.34176 122. RY*( 11) C 5 0.00000 0.28831 123. RY*( 12) C 5 0.00000 2.73001 124. RY*( 13) C 5 0.00000 2.13205 125. RY*( 14) C 5 0.00001 3.04316 126. RY*( 15) C 5 0.00000 2.95356 127. RY*( 16) C 5 0.00000 2.31075 128. RY*( 17) C 5 0.00000 2.04551 129. RY*( 18) C 5 0.00000 2.20541 130. RY*( 19) C 5 0.00000 20.23044 131. RY*( 20) C 5 0.00000 2.43398 132. RY*( 21) C 5 0.00000 2.17169 133. RY*( 22) C 5 0.00000 2.12477 134. RY*( 1) O 6 0.00217 0.64930 135. RY*( 2) O 6 0.00165 0.99548 136. RY*( 3) O 6 0.00025 1.19719 137. RY*( 4) O 6 0.00011 2.16445 138. RY*( 5) O 6 0.00006 1.24882 139. RY*( 6) O 6 0.00003 1.62237 140. RY*( 7) O 6 0.00001 1.27932 141. RY*( 8) O 6 0.00000 1.23776 142. RY*( 9) O 6 0.00000 4.60565 143. RY*( 10) O 6 0.00000 2.57220 144. RY*( 11) O 6 0.00000 1.58084 145. RY*( 12) O 6 0.00000 4.48670 146. RY*( 13) O 6 0.00000 49.09875 147. RY*( 14) O 6 0.00000 6.59771 148. RY*( 15) O 6 0.00000 1.70863 149. RY*( 16) O 6 0.00000 6.77490 150. RY*( 17) O 6 0.00000 1.47253 151. RY*( 18) O 6 0.00000 6.66437 152. RY*( 19) O 6 0.00000 1.92589 153. RY*( 20) O 6 0.00000 6.82552 154. RY*( 21) O 6 0.00001 4.61986 155. RY*( 22) O 6 0.00000 6.82023 156. RY*( 1) H 7 0.00105 1.12027 157. RY*( 2) H 7 0.00077 1.90298 158. RY*( 3) H 7 0.00042 1.80710 159. RY*( 4) H 7 0.00024 2.09188 160. RY*( 5) H 7 0.00000 2.74705 161. RY*( 1) H 8 0.00100 0.85579 162. RY*( 2) H 8 0.00020 1.86565 163. RY*( 3) H 8 0.00011 2.17244 164. RY*( 4) H 8 0.00007 2.46150 165. RY*( 5) H 8 0.00002 2.75968 166. RY*( 1) H 9 0.00339 0.33191 167. RY*( 2) H 9 0.00023 1.91068 168. RY*( 3) H 9 0.00013 2.32913 169. RY*( 4) H 9 0.00007 2.87197 170. RY*( 5) H 9 0.00008 2.52453 171. RY*( 1) H 10 0.00148 1.04758 172. RY*( 2) H 10 0.00018 1.91660 173. RY*( 3) H 10 0.00011 2.33525 174. RY*( 4) H 10 0.00007 2.47297 175. RY*( 5) H 10 0.00004 2.53362 176. RY*( 1) H 11 0.00104 0.99821 177. RY*( 2) H 11 0.00020 1.92510 178. RY*( 3) H 11 0.00013 2.16040 179. RY*( 4) H 11 0.00008 2.44342 180. RY*( 5) H 11 0.00004 2.65202 181. RY*( 1) H 12 0.00099 0.65345 182. RY*( 2) H 12 0.00013 2.03018 183. RY*( 3) H 12 0.00010 1.94232 184. RY*( 4) H 12 0.00006 2.18211 185. RY*( 5) H 12 0.00003 2.75908 186. RY*( 1) H 13 0.00099 0.65345 187. RY*( 2) H 13 0.00013 2.03017 188. RY*( 3) H 13 0.00010 1.94231 189. RY*( 4) H 13 0.00006 2.18212 190. RY*( 5) H 13 0.00003 2.75907 191. RY*( 1) H 14 0.00114 0.81921 192. RY*( 2) H 14 0.00011 2.07367 193. RY*( 3) H 14 0.00010 1.92477 194. RY*( 4) H 14 0.00008 2.33877 195. RY*( 5) H 14 0.00003 2.46952 196. BD*( 1) C 1 - C 2 0.00853 0.43345 197. BD*( 1) C 1 - H 12 0.01211 0.39270 198. BD*( 1) C 1 - H 13 0.01211 0.39270 199. BD*( 1) C 1 - H 14 0.00721 0.39869 200. BD*( 1) C 2 - C 3 0.01243 0.66617 201. BD*( 2) C 2 - C 3 0.12616 0.05392 206(v),73(g) 202. BD*( 1) C 2 - H 11 0.02046 0.43029 203. BD*( 1) C 3 - C 4 0.01671 0.50372 204. BD*( 1) C 3 - H 10 0.02127 0.42754 205. BD*( 1) C 4 - C 5 0.01513 0.63755 206. BD*( 2) C 4 - C 5 0.17830 0.03449 201(v),117(g) 207. BD*( 1) C 4 - H 9 0.01933 0.41474 208. BD*( 1) C 5 - O 6 0.01456 0.34341 209. BD*( 1) C 5 - H 8 0.02331 0.40034 210. BD*( 1) O 6 - H 7 0.00955 0.39092 ------------------------------- Total Lewis 45.42661 ( 98.7535%) Valence non-Lewis 0.49720 ( 1.0809%) Rydberg non-Lewis 0.07620 ( 0.1656%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C5H8O1\KDEGLOPPER\11-Jan- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C5H8O Is omer 1 conformer 2\\0,1\C\C,1,1.497013002\C,2,1.337958587,1,125.044739 6\C,3,1.449252471,2,125.1172599,1,-179.9995296,0\C,4,1.337561064,3,123 .3567916,2,179.9977748,0\O,5,1.362452284,4,126.5566971,3,179.9991794,0 \H,6,0.965583786,5,109.7099512,4,0.0068411,0\H,5,1.083336391,4,122.623 4797,3,0.00108477,0\H,4,1.089007208,5,119.1123627,6,-0.00074155,0\H,3, 1.088878444,4,116.2764034,5,-0.00163995,0\H,2,1.088557256,3,118.586049 9,4,0.00023769,0\H,1,1.095432022,2,111.3563667,3,120.6435514,0\H,1,1.0 95432594,2,111.3560492,3,-120.6374698,0\H,1,1.092027004,2,111.4968217, 3,0.00282394,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-270.6252731\RMS D=9.800e-09\Dipole=-0.4295165,-0.0000437,-0.0314285\Quadrupole=0.88291 69,-2.4838768,1.6009599,-0.0000208,-3.6174104,-0.0003046\PG=C01 [X(C5H 8O1)]\\@ The archive entry for this job was punched. The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 3 minutes 24.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.6 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 11 20:27:14 2026.