Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200442/Gau-14078.inp" -scrdir="/scratch/webmo-13362/200442/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14079. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------- Anisole ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.41953 B2 1.36534 B3 1.39808 B4 1.38513 B5 1.39499 B6 1.38731 B7 1.3946 B8 1.08099 B9 1.08386 B10 1.08283 B11 1.08376 B12 1.08295 B13 1.08797 B14 1.09439 B15 1.09439 A1 118.39196 A2 115.70951 A3 120.03307 A4 120.58111 A5 119.15588 A6 119.80807 A7 121.06882 A8 119.00838 A9 120.40559 A10 120.05039 A11 121.37039 A12 105.90037 A13 111.41297 A14 111.41528 D1 -179.99754 D2 179.99771 D3 0.00069 D4 0.00167 D5 -0.00295 D6 -179.99308 D7 179.99934 D8 -179.99849 D9 -179.99768 D10 -179.99932 D11 179.99245 D12 -61.25602 D13 61.24293 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419527 3 6 0 1.201106 0.000000 2.068745 4 6 0 1.135675 -0.000054 3.465297 5 6 0 2.301071 -0.000107 4.213914 6 6 0 3.547274 -0.000092 3.587047 7 6 0 3.606639 0.000012 2.201009 8 6 0 2.442310 0.000063 1.432888 9 1 0 2.516647 0.000218 0.354460 10 1 0 4.567352 0.000051 1.699223 11 1 0 4.456530 -0.000157 4.175069 12 1 0 2.237797 -0.000149 5.295824 13 1 0 0.161618 -0.000054 3.938571 14 1 0 -1.046347 -0.000138 -0.298067 15 1 0 0.489959 0.893300 -0.399547 16 1 0 0.490156 -0.893175 -0.399589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419527 0.000000 3 C 2.392146 1.365335 0.000000 4 C 3.646648 2.339858 1.398085 0.000000 5 C 4.801249 3.619879 2.410741 1.385125 0.000000 6 C 5.044805 4.157078 2.794592 2.414670 1.394986 7 C 4.225196 3.690333 2.409166 2.775624 2.399228 8 C 2.831616 2.442347 1.394597 2.416192 2.784610 9 H 2.541487 2.732742 2.160883 3.403585 3.865469 10 H 4.873198 4.575908 3.386467 3.859459 3.385218 11 H 6.106706 5.239625 3.877419 3.395857 2.155809 12 H 5.749216 4.475871 3.389509 2.136703 1.083759 13 H 3.941885 2.524223 2.139342 1.082948 2.157098 14 H 1.087973 2.011211 3.263869 4.350188 5.618111 15 H 1.094387 2.084964 2.719592 4.018962 5.036102 16 H 1.094388 2.084993 2.719537 4.018918 5.036009 6 7 8 9 10 6 C 0.000000 7 C 1.387308 0.000000 8 C 2.421022 1.394873 0.000000 9 H 3.392905 2.144254 1.080986 0.000000 10 H 2.145795 1.083863 2.141667 2.452301 0.000000 11 H 1.082827 2.149238 3.402446 4.284879 2.478325 12 H 2.152824 3.384023 3.868346 4.949225 4.285133 13 H 3.403856 3.858405 3.388216 4.288590 4.942183 14 H 6.016266 5.281634 3.894474 3.622253 5.958421 15 H 5.102769 4.156266 2.822652 2.339570 4.672030 16 H 5.102630 4.156123 2.822543 2.339531 4.671872 11 12 13 14 15 11 H 0.000000 12 H 2.485733 0.000000 13 H 4.301418 2.480455 0.000000 14 H 7.091586 6.486695 4.405483 0.000000 15 H 6.120380 6.024155 4.441301 1.780102 0.000000 16 H 6.120220 6.024074 4.441309 1.780074 1.786475 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 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 2.767487 0.325606 0.000044 2 8 0 1.756898 -0.671272 -0.000013 3 6 0 0.451217 -0.272101 -0.000022 4 6 0 -0.497067 -1.299427 -0.000025 5 6 0 -1.848433 -0.995483 0.000014 6 6 0 -2.277314 0.331938 0.000042 7 6 0 -1.332256 1.347561 -0.000005 8 6 0 0.032247 1.058074 -0.000042 9 1 0 0.747797 1.868333 -0.000152 10 1 0 -1.649696 2.383896 -0.000010 11 1 0 -3.334473 0.566310 0.000097 12 1 0 -2.574232 -1.800312 0.000012 13 1 0 -0.149957 -2.325239 -0.000058 14 1 0 3.714495 -0.209989 0.000179 15 1 0 2.707870 0.955038 -0.893233 16 1 0 2.707728 0.955139 0.893242 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0698631 1.5655821 1.2053718 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 0.8588500000D+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 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 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 **** 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 **** 15 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 **** 16 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 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0454817264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -346.877092467 A.U. after 13 cycles NFock= 13 Conv=0.42D-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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15782 -10.23519 -10.22713 -10.17656 -10.17526 Alpha occ. eigenvalues -- -10.17362 -10.16960 -10.16746 -1.07186 -0.85723 Alpha occ. eigenvalues -- -0.76246 -0.75129 -0.70071 -0.61499 -0.59587 Alpha occ. eigenvalues -- -0.54283 -0.49074 -0.48513 -0.47531 -0.45116 Alpha occ. eigenvalues -- -0.42927 -0.41940 -0.38468 -0.37263 -0.36375 Alpha occ. eigenvalues -- -0.33408 -0.32785 -0.25925 -0.22839 Alpha virt. eigenvalues -- -0.01618 -0.00166 0.00060 0.01419 0.02236 Alpha virt. eigenvalues -- 0.03508 0.03911 0.04434 0.05015 0.06968 Alpha virt. eigenvalues -- 0.07254 0.07415 0.08772 0.09154 0.10937 Alpha virt. eigenvalues -- 0.11597 0.12678 0.13006 0.13364 0.14307 Alpha virt. eigenvalues -- 0.14814 0.15202 0.15214 0.15748 0.17604 Alpha virt. eigenvalues -- 0.17889 0.18326 0.19731 0.20322 0.20544 Alpha virt. eigenvalues -- 0.20998 0.21386 0.22061 0.22603 0.23238 Alpha virt. eigenvalues -- 0.24135 0.24304 0.25435 0.25978 0.27016 Alpha virt. eigenvalues -- 0.27447 0.28331 0.31146 0.32107 0.33163 Alpha virt. eigenvalues -- 0.34876 0.35538 0.36876 0.38288 0.41801 Alpha virt. eigenvalues -- 0.43703 0.46933 0.48693 0.49816 0.51588 Alpha virt. eigenvalues -- 0.51780 0.52244 0.53092 0.53131 0.53550 Alpha virt. eigenvalues -- 0.55298 0.57323 0.57711 0.58687 0.59630 Alpha virt. eigenvalues -- 0.61071 0.61850 0.63275 0.63925 0.64657 Alpha virt. eigenvalues -- 0.64814 0.67528 0.68068 0.69503 0.70676 Alpha virt. eigenvalues -- 0.72463 0.72718 0.74284 0.76965 0.77021 Alpha virt. eigenvalues -- 0.78636 0.79053 0.80197 0.81761 0.82934 Alpha virt. eigenvalues -- 0.83881 0.84720 0.85098 0.86459 0.87186 Alpha virt. eigenvalues -- 0.89155 0.91118 0.97234 0.99901 1.00320 Alpha virt. eigenvalues -- 1.04713 1.05295 1.10188 1.12675 1.14797 Alpha virt. eigenvalues -- 1.15431 1.17305 1.19200 1.22467 1.23793 Alpha virt. eigenvalues -- 1.24381 1.28997 1.30401 1.30868 1.32412 Alpha virt. eigenvalues -- 1.34464 1.35145 1.36347 1.38628 1.40683 Alpha virt. eigenvalues -- 1.43387 1.48552 1.50992 1.51524 1.53574 Alpha virt. eigenvalues -- 1.56602 1.57283 1.58777 1.62831 1.64694 Alpha virt. eigenvalues -- 1.66543 1.67248 1.77839 1.79504 1.80306 Alpha virt. eigenvalues -- 1.83227 1.89533 1.91197 1.93074 1.99826 Alpha virt. eigenvalues -- 2.05318 2.05874 2.16012 2.16013 2.22815 Alpha virt. eigenvalues -- 2.24501 2.24726 2.30195 2.32100 2.34728 Alpha virt. eigenvalues -- 2.37674 2.39075 2.40983 2.50297 2.62385 Alpha virt. eigenvalues -- 2.63468 2.63756 2.64112 2.66202 2.67230 Alpha virt. eigenvalues -- 2.74427 2.75208 2.75729 2.77895 2.79870 Alpha virt. eigenvalues -- 2.84205 2.84565 2.85390 2.87600 2.89803 Alpha virt. eigenvalues -- 2.98080 2.98710 3.05465 3.05941 3.10749 Alpha virt. eigenvalues -- 3.12001 3.13202 3.17559 3.17952 3.22270 Alpha virt. eigenvalues -- 3.25377 3.26560 3.27832 3.29303 3.30667 Alpha virt. eigenvalues -- 3.32084 3.34798 3.35042 3.38271 3.39748 Alpha virt. eigenvalues -- 3.40186 3.44085 3.47450 3.48812 3.56050 Alpha virt. eigenvalues -- 3.57659 3.58911 3.59589 3.60127 3.60311 Alpha virt. eigenvalues -- 3.62732 3.66254 3.74069 3.74903 3.75853 Alpha virt. eigenvalues -- 3.76984 3.82502 3.85390 3.88509 3.91523 Alpha virt. eigenvalues -- 3.93730 3.94850 3.95800 3.97952 4.04453 Alpha virt. eigenvalues -- 4.12865 4.16635 4.25203 4.44625 4.54627 Alpha virt. eigenvalues -- 4.63027 4.81036 4.84227 5.03293 5.26957 Alpha virt. eigenvalues -- 5.49977 5.89784 6.98284 7.03679 7.07894 Alpha virt. eigenvalues -- 7.44366 7.51244 23.67074 23.98738 24.00418 Alpha virt. eigenvalues -- 24.00959 24.10880 24.11444 24.14348 50.04770 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15782 -10.23519 -10.22713 -10.17656 -10.17526 1 1 C 1S 0.00002 -0.00048 0.56305 0.00002 0.00001 2 2S -0.00010 -0.00033 0.46305 0.00003 0.00001 3 2PX 0.00007 -0.00004 -0.00063 -0.00007 0.00001 4 2PY 0.00003 0.00011 -0.00061 0.00006 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00015 -0.00071 0.02042 -0.00030 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0.00106 -0.00032 -0.00088 -0.00003 0.00027 28 2 O 1S 0.55134 -0.00004 -0.00003 0.00000 0.00000 29 2S 0.46957 -0.00014 -0.00009 -0.00003 0.00001 30 2PX -0.00027 -0.00017 0.00010 -0.00003 -0.00006 31 2PY 0.00129 0.00006 0.00006 0.00004 -0.00004 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01561 0.00135 0.00089 0.00043 0.00007 34 3PX -0.00039 -0.00028 0.00024 0.00008 0.00028 35 3PY -0.00008 0.00002 0.00032 -0.00009 0.00018 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.02269 -0.00244 -0.00019 -0.00208 -0.00150 38 4PX 0.00330 0.00181 -0.00185 -0.00069 -0.00091 39 4PY -0.00518 -0.00040 -0.00190 -0.00192 0.00022 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.01096 0.00740 0.00972 -0.00174 -0.00023 42 5PX 0.00040 -0.00570 0.00549 -0.00052 -0.00116 43 5PY -0.00324 0.00176 0.00655 0.00054 -0.00108 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00029 -0.00015 -0.00015 -0.00003 0.00001 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00011 0.00024 -0.00004 -0.00007 0.00002 49 6D-2 0.00004 -0.00017 0.00029 -0.00004 0.00006 50 7D 0 0.00101 0.00070 0.00066 0.00020 0.00002 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00027 -0.00111 0.00014 0.00036 -0.00019 54 7D-2 -0.00012 0.00070 -0.00122 0.00034 -0.00049 55 3 C 1S 0.00003 0.56298 0.00046 -0.00022 -0.00006 56 2S -0.00012 0.46304 0.00046 -0.00011 0.00004 57 2PX 0.00004 0.00108 0.00004 -0.00015 -0.00018 58 2PY 0.00000 -0.00030 0.00004 0.00021 -0.00015 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00027 0.02301 -0.00096 -0.00057 -0.00091 61 3PX 0.00116 -0.00156 -0.00048 0.00106 0.00117 62 3PY -0.00042 0.00054 -0.00007 -0.00126 0.00087 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.01066 -0.00634 0.00083 -0.00019 -0.00208 65 4PX 0.01576 0.00020 0.00067 0.00085 0.00198 66 4PY -0.00785 0.00095 0.00703 -0.00201 0.00104 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.03208 -0.00254 -0.00719 -0.00590 -0.00760 69 5PX 0.01224 -0.02532 -0.00422 -0.00305 -0.00209 70 5PY 0.00657 -0.03591 -0.01922 -0.01076 -0.00483 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00004 -0.00111 0.00013 0.00012 0.00016 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00012 0.00015 -0.00013 0.00007 0.00009 76 6D-2 -0.00015 -0.00007 -0.00007 -0.00003 -0.00002 77 7D 0 -0.00127 0.00041 -0.00075 -0.00050 -0.00075 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00021 -0.00259 0.00018 0.00028 -0.00273 81 7D-2 0.00172 0.00047 0.00030 0.00308 -0.00179 82 4 C 1S -0.00001 0.00233 -0.00005 -0.00124 0.02980 83 2S 0.00007 0.00196 0.00002 -0.00085 0.02460 84 2PX 0.00011 0.00057 0.00004 -0.00004 -0.00076 85 2PY 0.00003 0.00044 0.00003 0.00014 0.00007 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00071 0.00079 -0.00062 -0.00200 0.00193 88 3PX -0.00093 -0.00211 -0.00035 0.00037 0.00284 89 3PY -0.00049 -0.00137 -0.00035 -0.00138 -0.00003 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00316 0.00109 0.00262 -0.00425 0.00107 92 4PX -0.00788 -0.00487 0.00560 -0.00023 0.00112 93 4PY 0.00343 0.00049 0.00162 -0.00041 0.00442 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.03724 -0.05957 -0.03242 0.00289 -0.00714 96 5PX 0.00273 -0.01356 -0.00021 -0.00670 -0.00308 97 5PY 0.00813 -0.01077 -0.00092 -0.00015 -0.00094 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00002 0.00006 0.00003 0.00005 -0.00003 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00002 0.00002 0.00001 -0.00008 -0.00006 103 6D-2 -0.00003 -0.00004 -0.00010 -0.00005 0.00012 104 7D 0 0.00011 0.00061 -0.00004 0.00013 0.00118 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 -0.00064 -0.00060 0.00008 -0.00023 -0.00504 108 7D-2 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0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 0.00000 -0.00008 0.00001 0.00001 0.00002 130 6D-2 -0.00002 0.00008 0.00002 0.00011 -0.00002 131 7D 0 0.00013 -0.00087 -0.00003 -0.00088 -0.00004 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 134 7D+2 -0.00048 -0.00181 0.00000 0.00224 -0.00002 135 7D-2 0.00003 -0.00122 0.00007 -0.00061 -0.00107 136 6 C 1S 0.00000 -0.00014 0.00000 0.01813 0.02008 137 2S 0.00001 0.00004 0.00000 0.01501 0.01660 138 2PX -0.00002 0.00011 0.00002 0.00047 0.00015 139 2PY -0.00002 -0.00002 0.00002 0.00062 -0.00074 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00027 -0.00164 0.00008 0.00116 0.00135 142 3PX 0.00009 -0.00111 -0.00011 -0.00172 -0.00041 143 3PY 0.00006 0.00019 -0.00010 -0.00240 0.00268 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4S 0.00081 -0.00549 -0.00214 0.00174 0.00227 146 4PX 0.00143 -0.00022 -0.00196 0.00268 0.00430 147 4PY 0.00038 -0.00037 -0.00044 -0.00488 0.00286 148 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.02119 0.03452 0.00132 0.00817 0.00229 150 5PX 0.00310 0.00701 -0.00138 0.00392 0.00150 151 5PY -0.00307 0.00966 -0.00542 0.00122 -0.00384 152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 6D 0 -0.00001 0.00002 0.00001 0.00000 -0.00002 154 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 155 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 156 6D+2 0.00003 0.00006 0.00001 -0.00006 0.00003 157 6D-2 -0.00002 -0.00004 0.00001 -0.00012 0.00011 158 7D 0 -0.00006 0.00037 0.00006 0.00099 0.00101 159 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 160 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 161 7D+2 -0.00009 0.00058 -0.00003 0.00109 0.00421 162 7D-2 0.00033 -0.00025 -0.00007 -0.00465 0.00210 163 7 C 1S 0.00001 -0.00004 -0.00002 0.55996 -0.00052 164 2S -0.00004 0.00003 0.00000 0.46075 -0.00035 165 2PX -0.00001 0.00016 0.00000 0.00006 -0.00011 166 2PY -0.00007 -0.00013 0.00001 0.00019 -0.00022 167 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 3S 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10 4S 0.41475 11 4PX 0.21768 12 4PY 0.22932 13 4PZ 0.31139 14 5S 0.04714 15 5PX 0.00480 16 5PY 0.00570 17 5PZ 0.01127 18 6D 0 0.00370 19 6D+1 0.00116 20 6D-1 0.00555 21 6D+2 0.00286 22 6D-2 0.00639 23 7D 0 0.00570 24 7D+1 0.01329 25 7D-1 0.02325 26 7D+2 0.02195 27 7D-2 0.01126 28 2 O 1S 1.08389 29 2S 0.90890 30 2PX 0.26417 31 2PY 0.33098 32 2PZ 0.38175 33 3S 0.98743 34 3PX 0.59879 35 3PY 0.69456 36 3PZ 0.77392 37 4S 0.91498 38 4PX 0.35679 39 4PY 0.51170 40 4PZ 0.60261 41 5S 0.04503 42 5PX -0.03770 43 5PY -0.01099 44 5PZ -0.00278 45 6D 0 0.00037 46 6D+1 0.00024 47 6D-1 0.00020 48 6D+2 0.00058 49 6D-2 0.00100 50 7D 0 0.00424 51 7D+1 0.00763 52 7D-1 0.00406 53 7D+2 0.00898 54 7D-2 0.01379 55 3 C 1S 1.10343 56 2S 0.88497 57 2PX 0.19913 58 2PY 0.25477 59 2PZ 0.17994 60 3S 0.78235 61 3PX 0.45019 62 3PY 0.55358 63 3PZ 0.44151 64 4S 0.25294 65 4PX -0.12101 66 4PY 0.04685 67 4PZ 0.29078 68 5S 0.05561 69 5PX -0.11161 70 5PY 0.20791 71 5PZ 0.01024 72 6D 0 0.00241 73 6D+1 0.00448 74 6D-1 0.00228 75 6D+2 0.00881 76 6D-2 0.00880 77 7D 0 0.00426 78 7D+1 0.04137 79 7D-1 0.03219 80 7D+2 0.05572 81 7D-2 0.05403 82 4 C 1S 1.10321 83 2S 0.88515 84 2PX 0.24350 85 2PY 0.23379 86 2PZ 0.18149 87 3S 0.77344 88 3PX 0.52867 89 3PY 0.50586 90 3PZ 0.44032 91 4S 0.39625 92 4PX 0.19010 93 4PY 0.22941 94 4PZ 0.35909 95 5S 0.03858 96 5PX -0.10375 97 5PY 0.05032 98 5PZ 0.02795 99 6D 0 0.00172 100 6D+1 0.00169 101 6D-1 0.00080 102 6D+2 0.00462 103 6D-2 0.00595 104 7D 0 0.00264 105 7D+1 0.02341 106 7D-1 0.00726 107 7D+2 0.01046 108 7D-2 0.01901 109 5 C 1S 1.10327 110 2S 0.88521 111 2PX 0.24110 112 2PY 0.24079 113 2PZ 0.16995 114 3S 0.78061 115 3PX 0.52293 116 3PY 0.52164 117 3PZ 0.41734 118 4S 0.36531 119 4PX 0.17876 120 4PY 0.18098 121 4PZ 0.34124 122 5S 0.01976 123 5PX -0.00738 124 5PY -0.01390 125 5PZ 0.02024 126 6D 0 0.00169 127 6D+1 0.00158 128 6D-1 0.00133 129 6D+2 0.00557 130 6D-2 0.00545 131 7D 0 0.00351 132 7D+1 0.01879 133 7D-1 0.01545 134 7D+2 0.01241 135 7D-2 0.02293 136 6 C 1S 1.10322 137 2S 0.88525 138 2PX 0.23572 139 2PY 0.24218 140 2PZ 0.17838 141 3S 0.77455 142 3PX 0.50792 143 3PY 0.52752 144 3PZ 0.43467 145 4S 0.37650 146 4PX 0.21125 147 4PY 0.15917 148 4PZ 0.35781 149 5S -0.01298 150 5PX -0.00163 151 5PY 0.00057 152 5PZ 0.02648 153 6D 0 0.00169 154 6D+1 0.00079 155 6D-1 0.00174 156 6D+2 0.00541 157 6D-2 0.00566 158 7D 0 0.00356 159 7D+1 0.00587 160 7D-1 0.02421 161 7D+2 0.02067 162 7D-2 0.01413 163 7 C 1S 1.10327 164 2S 0.88520 165 2PX 0.24256 166 2PY 0.23829 167 2PZ 0.17060 168 3S 0.78015 169 3PX 0.52940 170 3PY 0.51282 171 3PZ 0.41899 172 4S 0.36595 173 4PX 0.16646 174 4PY 0.19978 175 4PZ 0.34013 176 5S 0.19045 177 5PX 0.02142 178 5PY 0.03444 179 5PZ 0.02181 180 6D 0 0.00169 181 6D+1 0.00212 182 6D-1 0.00083 183 6D+2 0.00560 184 6D-2 0.00540 185 7D 0 0.00367 186 7D+1 0.02842 187 7D-1 0.00642 188 7D+2 0.02067 189 7D-2 0.01473 190 8 C 1S 1.10320 191 2S 0.88512 192 2PX 0.23957 193 2PY 0.23482 194 2PZ 0.18545 195 3S 0.76807 196 3PX 0.52293 197 3PY 0.50710 198 3PZ 0.44681 199 4S 0.40235 200 4PX 0.22278 201 4PY 0.19541 202 4PZ 0.37823 203 5S -0.32127 204 5PX 0.04121 205 5PY -0.02277 206 5PZ 0.03471 207 6D 0 0.00171 208 6D+1 0.00129 209 6D-1 0.00117 210 6D+2 0.00526 211 6D-2 0.00519 212 7D 0 0.00357 213 7D+1 0.01594 214 7D-1 0.01463 215 7D+2 0.01226 216 7D-2 0.02630 217 9 H 1S 0.28092 218 2S 0.52453 219 3S 0.08152 220 4PX 0.00993 221 4PY 0.01156 222 4PZ 0.00704 223 10 H 1S 0.28103 224 2S 0.52717 225 3S 0.08325 226 4PX 0.00463 227 4PY 0.01651 228 4PZ 0.00621 229 11 H 1S 0.28085 230 2S 0.52797 231 3S 0.08349 232 4PX 0.01708 233 4PY 0.00407 234 4PZ 0.00668 235 12 H 1S 0.28095 236 2S 0.52684 237 3S 0.08195 238 4PX 0.00981 239 4PY 0.01140 240 4PZ 0.00616 241 13 H 1S 0.27903 242 2S 0.52104 243 3S 0.08263 244 4PX 0.00499 245 4PY 0.01633 246 4PZ 0.00644 247 14 H 1S 0.28256 248 2S 0.49044 249 3S 0.06856 250 4PX 0.01193 251 4PY 0.00594 252 4PZ 0.00514 253 15 H 1S 0.28116 254 2S 0.49250 255 3S 0.07259 256 4PX 0.00352 257 4PY 0.00777 258 4PZ 0.01187 259 16 H 1S 0.28116 260 2S 0.49249 261 3S 0.07259 262 4PX 0.00352 263 4PY 0.00777 264 4PZ 0.01186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857958 0.193607 -0.095469 0.139835 0.013417 0.002517 2 O 0.193607 8.421490 0.483533 -0.622120 -0.007273 -0.024750 3 C -0.095469 0.483533 5.925655 0.010184 0.046431 -0.426653 4 C 0.139835 -0.622120 0.010184 7.262978 0.414383 0.195510 5 C 0.013417 -0.007273 0.046431 0.414383 5.160713 0.368282 6 C 0.002517 -0.024750 -0.426653 0.195510 0.368282 5.137557 7 C -0.044784 0.035838 -0.068501 -0.496059 0.156066 0.429388 8 C -0.162372 0.087661 0.049103 -1.109696 -0.377936 0.030467 9 H 0.002687 -0.008669 -0.128070 0.000429 -0.006466 0.031618 10 H 0.000573 -0.000340 0.007684 -0.018065 0.033194 -0.051629 11 H 0.000163 0.000255 -0.007359 0.026911 -0.082712 0.442141 12 H 0.000123 -0.000569 0.023900 -0.071219 0.432434 -0.070395 13 H -0.000049 0.005066 -0.052837 0.431009 -0.092065 0.023393 14 H 0.405729 -0.053113 0.025332 0.011680 0.000764 -0.000223 15 H 0.414729 -0.032752 -0.048507 -0.007403 -0.001333 0.001558 16 H 0.414722 -0.032743 -0.048486 -0.007399 -0.001335 0.001558 7 8 9 10 11 12 1 C -0.044784 -0.162372 0.002687 0.000573 0.000163 0.000123 2 O 0.035838 0.087661 -0.008669 -0.000340 0.000255 -0.000569 3 C -0.068501 0.049103 -0.128070 0.007684 -0.007359 0.023900 4 C -0.496059 -1.109696 0.000429 -0.018065 0.026911 -0.071219 5 C 0.156066 -0.377936 -0.006466 0.033194 -0.082712 0.432434 6 C 0.429388 0.030467 0.031618 -0.051629 0.442141 -0.070395 7 C 5.583381 0.369116 -0.030056 0.424361 -0.087423 0.025843 8 C 0.369116 6.483030 0.473813 -0.063196 0.045355 -0.006659 9 H -0.030056 0.473813 0.590050 -0.006601 -0.000429 0.000111 10 H 0.424361 -0.063196 -0.006601 0.598828 -0.005711 -0.000477 11 H -0.087423 0.045355 -0.000429 -0.005711 0.594833 -0.005485 12 H 0.025843 -0.006659 0.000111 -0.000477 -0.005485 0.596062 13 H -0.011259 0.042752 -0.000376 0.000105 -0.000388 -0.006566 14 H -0.002608 -0.017974 0.000250 -0.000002 0.000000 -0.000001 15 H 0.013981 0.033803 -0.001395 0.000041 0.000000 -0.000001 16 H 0.013967 0.033794 -0.001397 0.000041 0.000000 -0.000001 13 14 15 16 1 C -0.000049 0.405729 0.414729 0.414722 2 O 0.005066 -0.053113 -0.032752 -0.032743 3 C -0.052837 0.025332 -0.048507 -0.048486 4 C 0.431009 0.011680 -0.007403 -0.007399 5 C -0.092065 0.000764 -0.001333 -0.001335 6 C 0.023393 -0.000223 0.001558 0.001558 7 C -0.011259 -0.002608 0.013981 0.013967 8 C 0.042752 -0.017974 0.033803 0.033794 9 H -0.000376 0.000250 -0.001395 -0.001397 10 H 0.000105 -0.000002 0.000041 0.000041 11 H -0.000388 0.000000 0.000000 0.000000 12 H -0.006566 -0.000001 -0.000001 -0.000001 13 H 0.571553 -0.000080 0.000103 0.000103 14 H -0.000080 0.551100 -0.028143 -0.028144 15 H 0.000103 -0.028143 0.576152 -0.051430 16 H 0.000103 -0.028144 -0.051430 0.576149 Mulliken charges: 1 1 C -0.143385 2 O -0.445121 3 C 0.304062 4 C -0.160957 5 C -0.056562 6 C -0.090338 7 C -0.311252 8 C 0.088940 9 H 0.084502 10 H 0.081193 11 H 0.079850 12 H 0.082900 13 H 0.089536 14 H 0.135433 15 H 0.130599 16 H 0.130601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253247 2 O -0.445121 3 C 0.304062 4 C -0.071420 5 C 0.026338 6 C -0.010488 7 C -0.230059 8 C 0.173442 Electronic spatial extent (au): = 980.0996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8001 Y= 1.0683 Z= 0.0000 Tot= 1.3347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1242 YY= -44.9668 ZZ= -51.6591 XY= 2.9527 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7925 YY= 0.9499 ZZ= -5.7424 XY= 2.9527 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4545 YYY= -1.9384 ZZZ= -0.0001 XYY= -1.6551 XXY= 3.6212 XXZ= 0.0018 XZZ= 8.5874 YZZ= -0.6542 YYZ= -0.0006 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -840.6530 YYYY= -313.0968 ZZZZ= -67.4193 XXXY= 2.2559 XXXZ= 0.0021 YYYX= -1.4640 YYYZ= -0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -205.6782 XXZZ= -178.8216 YYZZ= -73.9282 XXYZ= -0.0004 YYXZ= -0.0001 ZZXY= 0.6307 N-N= 3.460454817264D+02 E-N=-1.499591740049D+03 KE= 3.454260360868D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.157820 29.127092 2 O -10.235187 15.955725 3 O -10.227127 15.957785 4 O -10.176557 15.952238 5 O -10.175260 15.952406 6 O -10.173623 15.951897 7 O -10.169600 15.951641 8 O -10.167463 15.952748 9 O -1.071863 2.551331 10 O -0.857234 1.543013 11 O -0.762463 1.662864 12 O -0.751289 1.643396 13 O -0.700714 1.651804 14 O -0.614990 1.481285 15 O -0.595870 1.614286 16 O -0.542834 1.321641 17 O -0.490735 1.470779 18 O -0.485129 1.458371 19 O -0.475315 1.273767 20 O -0.451160 1.249055 21 O -0.429268 1.329810 22 O -0.419397 1.432333 23 O -0.384676 1.084145 24 O -0.372634 1.522483 25 O -0.363745 1.583031 26 O -0.334080 1.849945 27 O -0.327852 1.530686 28 O -0.259250 1.117871 29 O -0.228392 1.539590 30 V -0.016176 1.231620 31 V -0.001662 1.402917 32 V 0.000601 0.336315 33 V 0.014188 0.302114 34 V 0.022357 0.281275 35 V 0.035076 0.410427 36 V 0.039112 0.271060 37 V 0.044341 0.246129 38 V 0.050148 0.319162 39 V 0.069684 0.308532 40 V 0.072539 0.325280 41 V 0.074147 0.247408 42 V 0.087717 0.291716 43 V 0.091539 0.343535 44 V 0.109367 0.379430 45 V 0.115966 0.345893 46 V 0.126777 0.506237 47 V 0.130065 0.312998 48 V 0.133637 0.867970 49 V 0.143069 0.512711 50 V 0.148143 0.726172 51 V 0.152021 0.405527 52 V 0.152140 0.922726 53 V 0.157484 0.676694 54 V 0.176040 0.893963 55 V 0.178886 0.756303 56 V 0.183255 0.509628 57 V 0.197308 0.789851 58 V 0.203221 0.521852 59 V 0.205441 0.685026 60 V 0.209977 0.715865 61 V 0.213864 0.901082 62 V 0.220606 0.787235 63 V 0.226027 0.737407 64 V 0.232385 0.822384 65 V 0.241351 0.692296 66 V 0.243039 0.826992 67 V 0.254352 0.849948 68 V 0.259783 0.457450 69 V 0.270163 0.704523 70 V 0.274465 1.069460 71 V 0.283311 1.097651 72 V 0.311460 1.172590 73 V 0.321068 1.393051 74 V 0.331626 0.734447 75 V 0.348755 1.399716 76 V 0.355378 1.474642 77 V 0.368761 1.205073 78 V 0.382879 0.978651 79 V 0.418013 0.876036 80 V 0.437033 1.475357 81 V 0.469328 1.382940 82 V 0.486929 1.014620 83 V 0.498164 1.770054 84 V 0.515881 1.581772 85 V 0.517801 1.438686 86 V 0.522442 1.508252 87 V 0.530920 1.250636 88 V 0.531310 1.704157 89 V 0.535501 1.411174 90 V 0.552984 1.306230 91 V 0.573225 1.816122 92 V 0.577111 1.417360 93 V 0.586868 1.576827 94 V 0.596304 1.644772 95 V 0.610709 1.353537 96 V 0.618504 1.453024 97 V 0.632747 1.671013 98 V 0.639248 1.461075 99 V 0.646565 1.912579 100 V 0.648138 1.837772 101 V 0.675283 1.524769 102 V 0.680683 1.546726 103 V 0.695034 1.799077 104 V 0.706761 1.994200 105 V 0.724633 1.868140 106 V 0.727185 1.375704 107 V 0.742840 1.935039 108 V 0.769653 1.411830 109 V 0.770215 2.144254 110 V 0.786360 1.478487 111 V 0.790527 2.301791 112 V 0.801970 2.021639 113 V 0.817610 1.640827 114 V 0.829337 1.814137 115 V 0.838810 1.947134 116 V 0.847199 1.429579 117 V 0.850983 2.090097 118 V 0.864587 1.598950 119 V 0.871858 1.676900 120 V 0.891546 1.681129 121 V 0.911185 1.743844 122 V 0.972335 1.980181 123 V 0.999012 1.700278 124 V 1.003201 1.802482 125 V 1.047134 1.741571 126 V 1.052952 1.730386 127 V 1.101879 1.888168 128 V 1.126754 1.759130 129 V 1.147969 2.247371 130 V 1.154314 1.907571 131 V 1.173054 1.771341 132 V 1.192001 2.326571 133 V 1.224669 1.926127 134 V 1.237934 2.231627 135 V 1.243810 1.924958 136 V 1.289971 2.448182 137 V 1.304011 2.694556 138 V 1.308681 2.108186 139 V 1.324124 2.649147 140 V 1.344643 2.569239 141 V 1.351446 2.116936 142 V 1.363474 2.286156 143 V 1.386276 2.595635 144 V 1.406832 2.614090 145 V 1.433874 2.095799 146 V 1.485523 2.474937 147 V 1.509919 2.177579 148 V 1.515240 2.533419 149 V 1.535741 2.748828 150 V 1.566016 2.800698 151 V 1.572833 2.771023 152 V 1.587766 2.822923 153 V 1.628308 2.307235 154 V 1.646941 2.771863 155 V 1.665427 3.008841 156 V 1.672478 2.317132 157 V 1.778390 2.594743 158 V 1.795042 3.575607 159 V 1.803059 2.731189 160 V 1.832271 2.766402 161 V 1.895327 3.002455 162 V 1.911966 2.727636 163 V 1.930743 2.810224 164 V 1.998256 2.678403 165 V 2.053184 2.988255 166 V 2.058738 2.957714 167 V 2.160124 3.754812 168 V 2.160134 3.738891 169 V 2.228153 3.986526 170 V 2.245013 4.206778 171 V 2.247259 3.135955 172 V 2.301948 4.093357 173 V 2.321004 4.005051 174 V 2.347281 4.473091 175 V 2.376741 4.008806 176 V 2.390748 3.142183 177 V 2.409827 4.105377 178 V 2.502973 3.947481 179 V 2.623855 5.397457 180 V 2.634677 4.078745 181 V 2.637559 3.954149 182 V 2.641116 4.896280 183 V 2.662023 3.889446 184 V 2.672299 3.600636 185 V 2.744267 4.187832 186 V 2.752084 4.120322 187 V 2.757285 4.096960 188 V 2.778946 4.097019 189 V 2.798701 4.251758 190 V 2.842054 6.267476 191 V 2.845654 6.243158 192 V 2.853900 6.278855 193 V 2.875995 4.831534 194 V 2.898029 6.140085 195 V 2.980804 5.184431 196 V 2.987104 5.080441 197 V 3.054648 4.684453 198 V 3.059407 5.356214 199 V 3.107486 5.580225 200 V 3.120011 6.114296 201 V 3.132020 4.951388 202 V 3.175592 5.346931 203 V 3.179520 5.520197 204 V 3.222702 5.103651 205 V 3.253774 5.845700 206 V 3.265602 5.010746 207 V 3.278320 5.312200 208 V 3.293033 4.922630 209 V 3.306666 4.939226 210 V 3.320842 5.299063 211 V 3.347977 4.982944 212 V 3.350420 5.900032 213 V 3.382710 6.060529 214 V 3.397478 5.096180 215 V 3.401858 6.100590 216 V 3.440852 5.960639 217 V 3.474500 6.277786 218 V 3.488116 5.930050 219 V 3.560500 6.387025 220 V 3.576591 5.308235 221 V 3.589112 5.317513 222 V 3.595888 6.321304 223 V 3.601275 6.436360 224 V 3.603111 5.353294 225 V 3.627316 5.361987 226 V 3.662540 5.321011 227 V 3.740689 6.409269 228 V 3.749028 6.229383 229 V 3.758534 5.526807 230 V 3.769840 6.251041 231 V 3.825020 6.133395 232 V 3.853897 6.120463 233 V 3.885086 6.396268 234 V 3.915226 6.109931 235 V 3.937301 6.252522 236 V 3.948500 6.285434 237 V 3.958004 6.488977 238 V 3.979523 6.011764 239 V 4.044526 5.938161 240 V 4.128648 6.045585 241 V 4.166346 6.202537 242 V 4.252033 6.363412 243 V 4.446245 6.933947 244 V 4.546266 6.842155 245 V 4.630273 7.049247 246 V 4.810358 7.700079 247 V 4.842268 7.753462 248 V 5.032931 11.807352 249 V 5.269568 8.545931 250 V 5.499767 11.565229 251 V 5.897836 12.095521 252 V 6.982840 10.403643 253 V 7.036794 10.471637 254 V 7.078939 10.508016 255 V 7.443658 10.905985 256 V 7.512440 10.996441 257 V 23.670742 60.276261 258 V 23.987381 60.374638 259 V 24.004182 60.359352 260 V 24.009594 60.362025 261 V 24.108804 60.442972 262 V 24.114436 60.424168 263 V 24.143479 60.405569 264 V 50.047702 123.681001 Total kinetic energy from orbitals= 3.454260360868D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200442/Gau-14079.EIn" output file "/scratch/webmo-13362/200442/Gau-14079.EOu" message file "/scratch/webmo-13362/200442/Gau-14079.EMs" fchk file "/scratch/webmo-13362/200442/Gau-14079.EFC" mat. el file "/scratch/webmo-13362/200442/Gau-14079.EUF" Writing Wrt12E file "/scratch/webmo-13362/200442/Gau-14079.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 34980 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Anisole NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22700 2 C 1 s Val( 2s) 1.08527 -0.20437 3 C 1 s Ryd( 3s) 0.00171 0.99875 4 C 1 s Ryd( 4s) 0.00008 13.26070 5 C 1 s Ryd( 5s) 0.00001 7.56775 6 C 1 px Val( 2p) 0.94985 -0.09477 7 C 1 px Ryd( 3p) 0.00197 0.96896 8 C 1 px Ryd( 4p) 0.00023 2.80859 9 C 1 px Ryd( 5p) 0.00008 2.30226 10 C 1 py Val( 2p) 0.97411 -0.08963 11 C 1 py Ryd( 3p) 0.00321 0.77865 12 C 1 py Ryd( 4p) 0.00011 1.18020 13 C 1 py Ryd( 5p) 0.00006 2.11161 14 C 1 pz Val( 2p) 1.18152 -0.11549 15 C 1 pz Ryd( 3p) 0.00027 0.71948 16 C 1 pz Ryd( 4p) 0.00007 1.11385 17 C 1 pz Ryd( 5p) 0.00002 2.02747 18 C 1 dxy Ryd( 3d) 0.00167 2.28594 19 C 1 dxy Ryd( 4d) 0.00006 3.02624 20 C 1 dxz Ryd( 3d) 0.00074 1.66097 21 C 1 dxz Ryd( 4d) 0.00006 2.60302 22 C 1 dyz Ryd( 3d) 0.00177 2.09642 23 C 1 dyz Ryd( 4d) 0.00002 2.81490 24 C 1 dx2y2 Ryd( 3d) 0.00113 1.86023 25 C 1 dx2y2 Ryd( 4d) 0.00009 2.86166 26 C 1 dz2 Ryd( 3d) 0.00108 2.10588 27 C 1 dz2 Ryd( 4d) 0.00004 2.96050 28 O 2 s Cor( 1s) 1.99999 -19.15773 29 O 2 s Val( 2s) 1.59323 -0.70977 30 O 2 s Ryd( 3s) 0.00221 1.81206 31 O 2 s Ryd( 4s) 0.00008 1.71724 32 O 2 s Ryd( 5s) 0.00000 49.00069 33 O 2 px Val( 2p) 1.38514 -0.29112 34 O 2 px Ryd( 3p) 0.00185 1.18357 35 O 2 px Ryd( 4p) 0.00061 1.00904 36 O 2 px Ryd( 5p) 0.00001 5.08629 37 O 2 py Val( 2p) 1.70368 -0.32210 38 O 2 py Ryd( 3p) 0.00388 0.81341 39 O 2 py Ryd( 4p) 0.00038 1.02151 40 O 2 py Ryd( 5p) 0.00002 5.15118 41 O 2 pz Val( 2p) 1.84451 -0.31493 42 O 2 pz Ryd( 3p) 0.00384 0.51535 43 O 2 pz Ryd( 4p) 0.00016 0.88550 44 O 2 pz Ryd( 5p) 0.00000 4.96423 45 O 2 dxy Ryd( 3d) 0.00347 2.33449 46 O 2 dxy Ryd( 4d) 0.00004 7.24222 47 O 2 dxz Ryd( 3d) 0.00041 1.82983 48 O 2 dxz Ryd( 4d) 0.00004 6.96741 49 O 2 dyz Ryd( 3d) 0.00202 1.75369 50 O 2 dyz Ryd( 4d) 0.00002 6.91735 51 O 2 dx2y2 Ryd( 3d) 0.00243 2.12986 52 O 2 dx2y2 Ryd( 4d) 0.00006 7.19365 53 O 2 dz2 Ryd( 3d) 0.00217 1.94421 54 O 2 dz2 Ryd( 4d) 0.00000 6.97939 55 C 3 s Cor( 1s) 1.99999 -10.23507 56 C 3 s Val( 2s) 0.83136 -0.06359 57 C 3 s Ryd( 3s) 0.00101 1.53386 58 C 3 s Ryd( 4s) 0.00024 1.55989 59 C 3 s Ryd( 5s) 0.00001 17.46021 60 C 3 px Val( 2p) 0.77552 0.00476 61 C 3 px Ryd( 3p) 0.00680 1.25117 62 C 3 px Ryd( 4p) 0.00028 1.15870 63 C 3 px Ryd( 5p) 0.00014 3.47793 64 C 3 py Val( 2p) 1.06848 -0.01788 65 C 3 py Ryd( 3p) 0.00527 1.27662 66 C 3 py Ryd( 4p) 0.00044 0.53789 67 C 3 py Ryd( 5p) 0.00019 3.12566 68 C 3 pz Val( 2p) 0.97677 -0.11598 69 C 3 pz Ryd( 3p) 0.00079 0.59176 70 C 3 pz Ryd( 4p) 0.00032 0.30255 71 C 3 pz Ryd( 5p) 0.00002 2.75958 72 C 3 dxy Ryd( 3d) 0.00109 2.91093 73 C 3 dxy Ryd( 4d) 0.00035 3.63531 74 C 3 dxz Ryd( 3d) 0.00137 2.24388 75 C 3 dxz Ryd( 4d) 0.00008 2.41275 76 C 3 dyz Ryd( 3d) 0.00054 2.17749 77 C 3 dyz Ryd( 4d) 0.00004 2.43569 78 C 3 dx2y2 Ryd( 3d) 0.00107 2.85650 79 C 3 dx2y2 Ryd( 4d) 0.00046 3.55586 80 C 3 dz2 Ryd( 3d) 0.00078 2.74401 81 C 3 dz2 Ryd( 4d) 0.00035 3.08203 82 C 4 s Cor( 1s) 1.99999 -10.16951 83 C 4 s Val( 2s) 0.95440 -0.08406 84 C 4 s Ryd( 3s) 0.00130 1.49375 85 C 4 s Ryd( 4s) 0.00006 4.08158 86 C 4 s Ryd( 5s) 0.00001 17.66471 87 C 4 px Val( 2p) 1.07642 -0.01506 88 C 4 px Ryd( 3p) 0.00467 0.98705 89 C 4 px Ryd( 4p) 0.00035 1.02251 90 C 4 px Ryd( 5p) 0.00010 3.21226 91 C 4 py Val( 2p) 1.15903 -0.04338 92 C 4 py Ryd( 3p) 0.00551 1.31113 93 C 4 py Ryd( 4p) 0.00023 0.58146 94 C 4 py Ryd( 5p) 0.00006 3.56462 95 C 4 pz Val( 2p) 1.03549 -0.10742 96 C 4 pz Ryd( 3p) 0.00139 0.52291 97 C 4 pz Ryd( 4p) 0.00044 0.39993 98 C 4 pz Ryd( 5p) 0.00001 2.68436 99 C 4 dxy Ryd( 3d) 0.00107 2.46490 100 C 4 dxy Ryd( 4d) 0.00033 3.77922 101 C 4 dxz Ryd( 3d) 0.00026 1.45153 102 C 4 dxz Ryd( 4d) 0.00009 3.04726 103 C 4 dyz Ryd( 3d) 0.00060 1.41617 104 C 4 dyz Ryd( 4d) 0.00004 2.99763 105 C 4 dx2y2 Ryd( 3d) 0.00059 2.41135 106 C 4 dx2y2 Ryd( 4d) 0.00038 3.75180 107 C 4 dz2 Ryd( 3d) 0.00144 2.04108 108 C 4 dz2 Ryd( 4d) 0.00008 3.41412 109 C 5 s Cor( 1s) 1.99999 -10.17513 110 C 5 s Val( 2s) 0.95453 -0.08584 111 C 5 s Ryd( 3s) 0.00098 1.26127 112 C 5 s Ryd( 4s) 0.00001 0.90335 113 C 5 s Ryd( 5s) 0.00000 20.32060 114 C 5 px Val( 2p) 1.10464 -0.01967 115 C 5 px Ryd( 3p) 0.00478 1.04596 116 C 5 px Ryd( 4p) 0.00025 0.46999 117 C 5 px Ryd( 5p) 0.00009 3.43527 118 C 5 py Val( 2p) 1.12195 -0.02485 119 C 5 py Ryd( 3p) 0.00502 1.12438 120 C 5 py Ryd( 4p) 0.00020 0.47080 121 C 5 py Ryd( 5p) 0.00007 3.51699 122 C 5 pz Val( 2p) 0.98826 -0.10577 123 C 5 pz Ryd( 3p) 0.00108 0.52629 124 C 5 pz Ryd( 4p) 0.00050 0.34212 125 C 5 pz Ryd( 5p) 0.00000 2.71814 126 C 5 dxy Ryd( 3d) 0.00061 2.54376 127 C 5 dxy Ryd( 4d) 0.00052 3.64980 128 C 5 dxz Ryd( 3d) 0.00047 1.61497 129 C 5 dxz Ryd( 4d) 0.00005 2.85687 130 C 5 dyz Ryd( 3d) 0.00032 1.60590 131 C 5 dyz Ryd( 4d) 0.00006 2.84488 132 C 5 dx2y2 Ryd( 3d) 0.00097 2.42040 133 C 5 dx2y2 Ryd( 4d) 0.00019 3.61091 134 C 5 dz2 Ryd( 3d) 0.00123 2.10567 135 C 5 dz2 Ryd( 4d) 0.00010 3.26193 136 C 6 s Cor( 1s) 1.99999 -10.16738 137 C 6 s Val( 2s) 0.95238 -0.08091 138 C 6 s Ryd( 3s) 0.00108 1.43283 139 C 6 s Ryd( 4s) 0.00001 7.81699 140 C 6 s Ryd( 5s) 0.00000 13.90250 141 C 6 px Val( 2p) 1.16750 -0.03655 142 C 6 px Ryd( 3p) 0.00592 1.26097 143 C 6 px Ryd( 4p) 0.00030 0.54498 144 C 6 px Ryd( 5p) 0.00004 3.54847 145 C 6 py Val( 2p) 1.06305 -0.00919 146 C 6 py Ryd( 3p) 0.00408 0.77226 147 C 6 py Ryd( 4p) 0.00033 0.98247 148 C 6 py Ryd( 5p) 0.00010 3.19501 149 C 6 pz Val( 2p) 1.03599 -0.10435 150 C 6 pz Ryd( 3p) 0.00192 0.49543 151 C 6 pz Ryd( 4p) 0.00051 0.44047 152 C 6 pz Ryd( 5p) 0.00000 2.64659 153 C 6 dxy Ryd( 3d) 0.00092 2.43824 154 C 6 dxy Ryd( 4d) 0.00023 3.58887 155 C 6 dxz Ryd( 3d) 0.00037 1.61219 156 C 6 dxz Ryd( 4d) 0.00005 2.79260 157 C 6 dyz Ryd( 3d) 0.00026 1.65244 158 C 6 dyz Ryd( 4d) 0.00006 2.85467 159 C 6 dx2y2 Ryd( 3d) 0.00066 2.50281 160 C 6 dx2y2 Ryd( 4d) 0.00044 3.60031 161 C 6 dz2 Ryd( 3d) 0.00124 2.09821 162 C 6 dz2 Ryd( 4d) 0.00011 3.23112 163 C 7 s Cor( 1s) 1.99999 -10.17642 164 C 7 s Val( 2s) 0.95239 -0.08653 165 C 7 s Ryd( 3s) 0.00118 1.24020 166 C 7 s Ryd( 4s) 0.00002 4.35268 167 C 7 s Ryd( 5s) 0.00000 16.53498 168 C 7 px Val( 2p) 1.06171 -0.00871 169 C 7 px Ryd( 3p) 0.00377 0.83191 170 C 7 px Ryd( 4p) 0.00021 0.92367 171 C 7 px Ryd( 5p) 0.00008 3.14072 172 C 7 py Val( 2p) 1.16277 -0.03759 173 C 7 py Ryd( 3p) 0.00640 1.26519 174 C 7 py Ryd( 4p) 0.00015 0.65890 175 C 7 py Ryd( 5p) 0.00004 3.47507 176 C 7 pz Val( 2p) 0.98913 -0.10673 177 C 7 pz Ryd( 3p) 0.00109 0.51634 178 C 7 pz Ryd( 4p) 0.00040 0.49233 179 C 7 pz Ryd( 5p) 0.00000 2.59493 180 C 7 dxy Ryd( 3d) 0.00082 2.47049 181 C 7 dxy Ryd( 4d) 0.00028 3.59680 182 C 7 dxz Ryd( 3d) 0.00036 1.65558 183 C 7 dxz Ryd( 4d) 0.00007 2.85464 184 C 7 dyz Ryd( 3d) 0.00034 1.61600 185 C 7 dyz Ryd( 4d) 0.00005 2.78039 186 C 7 dx2y2 Ryd( 3d) 0.00074 2.52827 187 C 7 dx2y2 Ryd( 4d) 0.00042 3.63891 188 C 7 dz2 Ryd( 3d) 0.00124 2.13022 189 C 7 dz2 Ryd( 4d) 0.00011 3.24488 190 C 8 s Cor( 1s) 1.99999 -10.17354 191 C 8 s Val( 2s) 0.95264 -0.08857 192 C 8 s Ryd( 3s) 0.00118 0.86744 193 C 8 s Ryd( 4s) 0.00014 2.05859 194 C 8 s Ryd( 5s) 0.00001 20.50325 195 C 8 px Val( 2p) 1.12565 -0.03594 196 C 8 px Ryd( 3p) 0.00304 1.10948 197 C 8 px Ryd( 4p) 0.00044 1.05274 198 C 8 px Ryd( 5p) 0.00007 3.34074 199 C 8 py Val( 2p) 1.12373 -0.03405 200 C 8 py Ryd( 3p) 0.00424 1.14039 201 C 8 py Ryd( 4p) 0.00028 0.91087 202 C 8 py Ryd( 5p) 0.00007 3.33729 203 C 8 pz Val( 2p) 1.07591 -0.11563 204 C 8 pz Ryd( 3p) 0.00195 0.48842 205 C 8 pz Ryd( 4p) 0.00050 0.47101 206 C 8 pz Ryd( 5p) 0.00000 2.65982 207 C 8 dxy Ryd( 3d) 0.00073 2.42604 208 C 8 dxy Ryd( 4d) 0.00049 3.73228 209 C 8 dxz Ryd( 3d) 0.00030 1.48370 210 C 8 dxz Ryd( 4d) 0.00007 2.98393 211 C 8 dyz Ryd( 3d) 0.00053 1.49706 212 C 8 dyz Ryd( 4d) 0.00003 2.98089 213 C 8 dx2y2 Ryd( 3d) 0.00099 2.51786 214 C 8 dx2y2 Ryd( 4d) 0.00015 3.74808 215 C 8 dz2 Ryd( 3d) 0.00138 2.07476 216 C 8 dz2 Ryd( 4d) 0.00007 3.41630 217 H 9 s Val( 1s) 0.78685 0.05982 218 H 9 s Ryd( 2s) 0.00101 0.68436 219 H 9 s Ryd( 3s) 0.00016 2.35507 220 H 9 px Ryd( 2p) 0.00029 2.39749 221 H 9 py Ryd( 2p) 0.00041 2.46136 222 H 9 pz Ryd( 2p) 0.00020 1.81793 223 H 10 s Val( 1s) 0.79389 0.06206 224 H 10 s Ryd( 2s) 0.00119 0.70154 225 H 10 s Ryd( 3s) 0.00011 2.32750 226 H 10 px Ryd( 2p) 0.00010 2.23648 227 H 10 py Ryd( 2p) 0.00062 2.57031 228 H 10 pz Ryd( 2p) 0.00014 1.80379 229 H 11 s Val( 1s) 0.79214 0.06710 230 H 11 s Ryd( 2s) 0.00091 0.73859 231 H 11 s Ryd( 3s) 0.00010 2.28899 232 H 11 px Ryd( 2p) 0.00063 2.60122 233 H 11 py Ryd( 2p) 0.00007 2.22645 234 H 11 pz Ryd( 2p) 0.00015 1.81380 235 H 12 s Val( 1s) 0.79253 0.06462 236 H 12 s Ryd( 2s) 0.00097 0.75176 237 H 12 s Ryd( 3s) 0.00010 2.31246 238 H 12 px Ryd( 2p) 0.00032 2.38688 239 H 12 py Ryd( 2p) 0.00040 2.43394 240 H 12 pz Ryd( 2p) 0.00013 1.80708 241 H 13 s Val( 1s) 0.78038 0.06647 242 H 13 s Ryd( 2s) 0.00139 0.67479 243 H 13 s Ryd( 3s) 0.00019 2.36803 244 H 13 px Ryd( 2p) 0.00013 2.26132 245 H 13 py Ryd( 2p) 0.00060 2.57733 246 H 13 pz Ryd( 2p) 0.00014 1.82187 247 H 14 s Val( 1s) 0.80754 0.02919 248 H 14 s Ryd( 2s) 0.00034 0.51734 249 H 14 s Ryd( 3s) 0.00002 2.29386 250 H 14 px Ryd( 2p) 0.00044 2.55173 251 H 14 py Ryd( 2p) 0.00016 2.06027 252 H 14 pz Ryd( 2p) 0.00006 1.83589 253 H 15 s Val( 1s) 0.82728 0.01466 254 H 15 s Ryd( 2s) 0.00143 0.45635 255 H 15 s Ryd( 3s) 0.00006 2.35381 256 H 15 px Ryd( 2p) 0.00007 1.94829 257 H 15 py Ryd( 2p) 0.00020 2.16806 258 H 15 pz Ryd( 2p) 0.00039 2.38382 259 H 16 s Val( 1s) 0.82728 0.01466 260 H 16 s Ryd( 2s) 0.00143 0.45635 261 H 16 s Ryd( 3s) 0.00006 2.35380 262 H 16 px Ryd( 2p) 0.00007 1.94829 263 H 16 py Ryd( 2p) 0.00020 2.16814 264 H 16 pz Ryd( 2p) 0.00039 2.38374 Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.20521 1.99999 4.19075 0.01448 6.20521 O 2 -0.55026 1.99999 6.52656 0.02371 8.55026 C 3 0.32624 1.99999 3.65213 0.02164 5.67376 C 4 -0.24434 1.99999 4.22535 0.01901 6.24434 C 5 -0.18688 1.99999 4.16939 0.01750 6.18688 C 6 -0.23755 1.99999 4.21891 0.01865 6.23755 C 7 -0.18378 1.99999 4.16601 0.01778 6.18378 C 8 -0.29458 1.99999 4.27793 0.01666 6.29458 H 9 0.21108 0.00000 0.78685 0.00207 0.78892 H 10 0.20396 0.00000 0.79389 0.00216 0.79604 H 11 0.20601 0.00000 0.79214 0.00185 0.79399 H 12 0.20555 0.00000 0.79253 0.00192 0.79445 H 13 0.21718 0.00000 0.78038 0.00243 0.78282 H 14 0.19143 0.00000 0.80754 0.00103 0.80857 H 15 0.17057 0.00000 0.82728 0.00215 0.82943 H 16 0.17057 0.00000 0.82728 0.00215 0.82943 ==================================================================== * Total * 0.00000 15.99989 41.83491 0.16519 58.00000 Natural Population --------------------------------------------------------- Core 15.99989 ( 99.9993% of 16) Valence 41.83491 ( 99.6069% of 42) Natural Minimal Basis 57.83481 ( 99.7152% of 58) Natural Rydberg Basis 0.16519 ( 0.2848% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.09)2p( 3.11)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.93)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.83)2p( 2.82)3p( 0.01) C 4 [core]2s( 0.95)2p( 3.27)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.21)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.27)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.21)3p( 0.01) C 8 [core]2s( 0.95)2p( 3.33)3p( 0.01) H 9 1s( 0.79) H 10 1s( 0.79) H 11 1s( 0.79) H 12 1s( 0.79) H 13 1s( 0.78) H 14 1s( 0.81) H 15 1s( 0.83) H 16 1s( 0.83) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 54.80794 3.19206 8 17 0 4 3 3 2 2 1.88 54.80794 3.19206 8 17 0 4 3 3 3 2 1.84 54.68599 3.31401 8 16 0 5 3 3 4 2 1.70 55.35375 2.64625 8 17 0 4 2 3 5 2 1.69 56.00725 1.99275 8 18 0 3 1 3 6 2 1.68 56.00725 1.99275 8 18 0 3 1 3 7 2 1.66 56.59579 1.40421 8 19 0 2 0 3 8 2 1.65 56.59579 1.40421 8 19 0 2 0 3 9 2 1.61 56.59579 1.40421 8 19 0 2 0 3 10 2 1.66 56.59579 1.40421 8 19 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99989 ( 99.999% of 16) Valence Lewis 40.59589 ( 96.657% of 42) ================== ============================= Total Lewis 56.59579 ( 97.579% of 58) ----------------------------------------------------- Valence non-Lewis 1.31057 ( 2.260% of 58) Rydberg non-Lewis 0.09364 ( 0.161% of 58) ================== ============================= Total non-Lewis 1.40421 ( 2.421% of 58) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.96377) LP ( 1) O 2 s( 38.33%)p 1.61( 61.56%)d 0.00( 0.10%) 0.0000 0.6189 0.0184 -0.0022 0.0000 0.2099 0.0040 0.0028 0.0004 -0.7559 -0.0118 0.0037 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0164 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0246 -0.0021 0.0128 -0.0001 10. (1.84695) LP ( 2) O 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 -0.0077 0.0062 0.0011 0.0000 0.0000 0.0125 -0.0004 -0.0326 0.0013 0.0000 0.0000 0.0000 0.0000 11. (1.99254) BD ( 1) C 1- O 2 ( 31.51%) 0.5613* C 1 s( 21.36%)p 3.67( 78.43%)d 0.01( 0.21%) 0.0000 0.4605 -0.0391 -0.0018 -0.0005 -0.6550 0.0171 0.0095 0.0035 -0.5932 0.0543 0.0020 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0360 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0111 0.0057 -0.0236 0.0036 ( 68.49%) 0.8276* O 2 s( 28.20%)p 2.54( 71.59%)d 0.01( 0.21%) 0.0000 0.5304 -0.0255 0.0011 0.0000 0.5970 -0.0291 -0.0049 0.0009 0.5987 0.0074 0.0088 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0314 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0207 0.0003 -0.0264 0.0015 12. (1.99174) BD ( 1) C 1- H 14 ( 59.70%) 0.7727* C 1 s( 25.62%)p 2.90( 74.29%)d 0.00( 0.10%) 0.0000 0.5061 -0.0031 0.0061 -0.0001 0.7459 0.0128 0.0087 0.0032 -0.4315 -0.0077 -0.0009 -0.0011 0.0001 0.0000 0.0000 0.0000 -0.0250 0.0009 0.0000 0.0000 0.0000 0.0000 0.0144 0.0033 -0.0104 0.0035 ( 40.30%) 0.6348* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0006 0.0001 -0.0228 0.0113 0.0000 13. (1.99468) BD ( 1) C 1- H 15 ( 59.08%) 0.7686* C 1 s( 26.56%)p 2.76( 73.33%)d 0.00( 0.10%) 0.0000 0.5153 0.0113 -0.0025 0.0002 -0.0726 -0.0158 0.0026 0.0030 0.4779 0.0006 -0.0011 -0.0006 -0.7067 -0.0038 0.0001 0.0009 -0.0063 -0.0011 0.0011 -0.0019 -0.0252 0.0003 -0.0095 -0.0013 0.0157 -0.0015 ( 40.92%) 0.6397* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0042 0.0000 -0.0001 -0.0134 0.0195 14. (1.99468) BD ( 1) C 1- H 16 ( 59.08%) 0.7686* C 1 s( 26.56%)p 2.76( 73.33%)d 0.00( 0.10%) 0.0000 0.5153 0.0113 -0.0025 0.0002 -0.0727 -0.0158 0.0026 0.0030 0.4780 0.0006 -0.0011 -0.0006 0.7066 0.0038 -0.0001 -0.0009 -0.0063 -0.0011 -0.0012 0.0019 0.0252 -0.0003 -0.0095 -0.0013 0.0157 -0.0015 ( 40.92%) 0.6397* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0042 0.0000 -0.0001 -0.0134 -0.0195 15. (1.99175) BD ( 1) O 2- C 3 ( 67.91%) 0.8241* O 2 s( 33.49%)p 1.98( 66.30%)d 0.01( 0.21%) 0.0000 0.5786 -0.0056 0.0019 -0.0001 -0.7719 0.0146 0.0072 0.0001 0.2588 0.0039 -0.0008 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0331 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0195 0.0012 -0.0248 0.0001 ( 32.09%) 0.5664* C 3 s( 24.97%)p 3.00( 74.89%)d 0.01( 0.14%) 0.0000 0.4994 -0.0131 -0.0090 -0.0013 0.8374 0.0296 0.0060 -0.0034 -0.2140 -0.0312 0.0009 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0132 0.0096 0.0000 0.0000 0.0000 0.0000 0.0270 -0.0070 -0.0185 0.0033 16. (1.97306) BD ( 1) C 3- C 4 ( 50.72%) 0.7122* C 3 s( 36.60%)p 1.73( 63.33%)d 0.00( 0.07%) 0.0000 0.6050 0.0003 0.0018 0.0003 -0.5167 0.0332 -0.0068 -0.0012 -0.6040 -0.0167 -0.0026 0.0002 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0002 -0.0148 -0.0070 ( 49.28%) 0.7020* C 4 s( 34.69%)p 1.88( 65.18%)d 0.00( 0.14%) 0.0000 0.5889 -0.0077 0.0004 0.0005 0.5661 0.0341 -0.0034 0.0007 0.5743 -0.0103 -0.0097 0.0023 0.0000 0.0000 0.0000 0.0000 0.0246 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0001 -0.0262 0.0044 17. (1.97849) BD ( 1) C 3- C 8 ( 50.29%) 0.7091* C 3 s( 38.15%)p 1.62( 61.79%)d 0.00( 0.07%) 0.0000 0.6176 0.0046 0.0027 0.0004 -0.1724 0.0099 -0.0035 0.0002 0.7668 0.0035 0.0066 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0039 -0.0148 -0.0075 ( 49.71%) 0.7051* C 8 s( 34.81%)p 1.87( 65.06%)d 0.00( 0.13%) 0.0000 0.5899 -0.0047 0.0047 0.0007 0.2799 -0.0281 0.0029 -0.0006 -0.7559 0.0046 0.0106 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0211 0.0045 -0.0256 0.0047 18. (1.66579) BD ( 2) C 3- C 8 ( 46.09%) 0.6789* 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 0.9996 -0.0148 -0.0095 0.0028 0.0000 0.0000 -0.0140 -0.0052 0.0157 0.0025 0.0000 0.0000 0.0000 0.0000 ( 53.91%) 0.7342* C 8 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 0.0001 0.0000 0.0000 0.0000 0.9994 0.0217 0.0134 0.0006 0.0000 0.0000 -0.0034 0.0002 -0.0210 -0.0001 0.0000 0.0000 0.0000 0.0000 19. (1.97680) BD ( 1) C 4- C 5 ( 50.39%) 0.7099* C 4 s( 36.89%)p 1.71( 63.01%)d 0.00( 0.11%) 0.0000 0.6071 -0.0183 0.0004 -0.0003 -0.7791 -0.0250 0.0053 -0.0016 0.1456 -0.0334 -0.0089 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0020 0.0000 0.0000 0.0000 0.0000 0.0148 -0.0088 -0.0236 0.0037 ( 49.61%) 0.7043* C 5 s( 36.00%)p 1.77( 63.88%)d 0.00( 0.12%) 0.0000 0.5999 -0.0106 -0.0005 0.0004 0.7730 0.0087 0.0115 0.0028 -0.1984 -0.0410 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0050 0.0000 0.0000 0.0000 0.0000 0.0223 -0.0049 -0.0241 -0.0058 20. (1.70457) BD ( 2) C 4- C 5 ( 51.72%) 0.7191* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0210 0.0185 0.0001 0.0000 0.0000 -0.0104 0.0050 0.0171 0.0013 0.0000 0.0000 0.0000 0.0000 ( 48.28%) 0.6949* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0222 -0.0176 0.0001 0.0000 0.0000 0.0186 -0.0026 0.0058 0.0020 0.0000 0.0000 0.0000 0.0000 21. (1.97797) BD ( 1) C 4- H 13 ( 60.93%) 0.7806* C 4 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) 0.0000 0.5316 0.0217 -0.0008 -0.0002 0.2636 -0.0056 -0.0028 -0.0019 -0.8043 0.0069 0.0031 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0097 0.0048 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0064 -0.0128 0.0010 ( 39.07%) 0.6251* H 13 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0011 -0.0012 -0.0090 0.0239 0.0000 22. (1.97879) BD ( 1) C 5- C 6 ( 50.13%) 0.7080* C 5 s( 36.13%)p 1.76( 63.76%)d 0.00( 0.11%) 0.0000 0.6009 -0.0127 0.0000 0.0000 -0.2740 -0.0418 0.0026 -0.0001 0.7488 0.0047 0.0103 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0038 -0.0234 -0.0058 ( 49.87%) 0.7062* C 6 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.12%) 0.0000 0.5969 -0.0123 0.0000 -0.0001 0.2125 -0.0309 0.0103 0.0014 -0.7714 -0.0308 0.0067 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0064 -0.0240 -0.0063 23. (1.98060) BD ( 1) C 5- H 12 ( 60.38%) 0.7770* C 5 s( 27.75%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0000 0.5264 0.0201 0.0007 -0.0003 -0.5697 0.0078 -0.0018 0.0012 -0.6303 0.0094 -0.0024 0.0014 0.0000 0.0000 0.0000 0.0000 0.0161 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0005 -0.0113 -0.0009 ( 39.62%) 0.6295* H 12 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0005 -0.0011 0.0169 0.0192 0.0000 24. (1.97927) BD ( 1) C 6- C 7 ( 49.81%) 0.7058* C 6 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.12%) 0.0000 0.5997 -0.0128 -0.0004 0.0000 0.5188 -0.0141 0.0115 0.0022 0.6065 0.0409 -0.0015 0.0017 0.0000 0.0000 0.0000 0.0000 0.0224 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0027 0.0026 -0.0238 -0.0060 ( 50.19%) 0.7084* C 7 s( 36.50%)p 1.74( 63.39%)d 0.00( 0.11%) 0.0000 0.6040 -0.0122 -0.0010 0.0005 -0.5624 -0.0391 -0.0002 -0.0009 -0.5620 0.0133 0.0090 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0211 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0017 -0.0228 -0.0058 25. (1.69086) BD ( 2) C 6- C 7 ( 51.75%) 0.7194* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0230 -0.0171 -0.0008 0.0000 0.0000 0.0161 -0.0021 0.0034 -0.0030 0.0000 0.0000 0.0000 0.0000 ( 48.25%) 0.6946* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0189 0.0163 -0.0015 0.0000 0.0000 -0.0036 0.0034 -0.0166 0.0025 0.0000 0.0000 0.0000 0.0000 26. (1.98070) BD ( 1) C 6- H 11 ( 60.41%) 0.7772* C 6 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.04%) 0.0000 0.5312 0.0214 0.0004 0.0001 -0.8267 0.0106 -0.0041 0.0019 0.1827 -0.0022 -0.0010 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0026 0.0000 0.0000 0.0000 0.0000 0.0145 -0.0057 -0.0112 -0.0010 ( 39.59%) 0.6292* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0001 -0.0011 0.0243 -0.0054 0.0000 27. (1.97509) BD ( 1) C 7- C 8 ( 49.40%) 0.7029* C 7 s( 35.79%)p 1.79( 64.09%)d 0.00( 0.12%) 0.0000 0.5981 -0.0137 0.0008 -0.0004 0.7863 0.0249 -0.0069 0.0024 -0.1441 0.0348 0.0066 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0006 0.0000 0.0000 0.0000 0.0000 0.0181 -0.0068 -0.0246 -0.0069 ( 50.60%) 0.7113* C 8 s( 36.65%)p 1.73( 63.25%)d 0.00( 0.11%) 0.0000 0.6051 -0.0187 -0.0009 -0.0002 -0.7721 0.0105 0.0062 -0.0015 0.1863 -0.0375 0.0061 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0054 0.0000 0.0000 0.0000 0.0000 0.0202 -0.0062 -0.0240 0.0045 28. (1.98056) BD ( 1) C 7- H 10 ( 60.31%) 0.7766* C 7 s( 27.60%)p 2.62( 72.35%)d 0.00( 0.05%) 0.0000 0.5249 0.0222 0.0003 0.0000 -0.2494 0.0021 0.0009 0.0003 0.8131 -0.0131 -0.0030 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0089 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0052 -0.0116 -0.0013 ( 39.69%) 0.6300* H 10 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0006 -0.0011 0.0075 -0.0244 0.0000 29. (1.97725) BD ( 1) C 8- H 9 ( 60.61%) 0.7785* C 8 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) 0.0000 0.5328 0.0193 -0.0040 -0.0003 0.5686 0.0089 -0.0060 -0.0011 0.6259 -0.0034 -0.0042 0.0011 -0.0001 0.0000 0.0000 0.0000 0.0152 -0.0073 0.0000 0.0000 0.0000 0.0000 0.0007 0.0016 -0.0139 0.0018 ( 39.39%) 0.6276* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0011 -0.0012 -0.0154 -0.0193 0.0000 ---------------- non-Lewis ---------------------------------------------------- 30. (0.00862) BD*( 1) C 1- O 2 ( 68.49%) 0.8276* C 1 s( 21.36%)p 3.67( 78.43%)d 0.01( 0.21%) 0.0000 0.4605 -0.0391 -0.0018 -0.0005 -0.6550 0.0171 0.0095 0.0035 -0.5932 0.0543 0.0020 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0360 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0111 0.0057 -0.0236 0.0036 ( 31.51%) -0.5613* O 2 s( 28.20%)p 2.54( 71.59%)d 0.01( 0.21%) 0.0000 0.5304 -0.0255 0.0011 0.0000 0.5970 -0.0291 -0.0049 0.0009 0.5987 0.0074 0.0088 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0314 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0207 0.0003 -0.0264 0.0015 31. (0.00915) BD*( 1) C 1- H 14 ( 40.30%) 0.6348* C 1 s( 25.62%)p 2.90( 74.29%)d 0.00( 0.10%) 0.0000 -0.5061 0.0031 -0.0061 0.0001 -0.7459 -0.0128 -0.0087 -0.0032 0.4315 0.0077 0.0009 0.0011 -0.0001 0.0000 0.0000 0.0000 0.0250 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0033 0.0104 -0.0035 ( 59.70%) -0.7727* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0006 -0.0001 0.0228 -0.0113 0.0000 32. (0.01952) BD*( 1) C 1- H 15 ( 40.92%) 0.6397* C 1 s( 26.56%)p 2.76( 73.33%)d 0.00( 0.10%) 0.0000 -0.5153 -0.0113 0.0025 -0.0002 0.0726 0.0158 -0.0026 -0.0030 -0.4779 -0.0006 0.0011 0.0006 0.7067 0.0038 -0.0001 -0.0009 0.0063 0.0011 -0.0011 0.0019 0.0252 -0.0003 0.0095 0.0013 -0.0157 0.0015 ( 59.08%) -0.7686* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0042 0.0000 0.0001 0.0134 -0.0195 33. (0.01952) BD*( 1) C 1- H 16 ( 40.92%) 0.6397* C 1 s( 26.56%)p 2.76( 73.33%)d 0.00( 0.10%) 0.0000 -0.5153 -0.0113 0.0025 -0.0002 0.0727 0.0158 -0.0026 -0.0030 -0.4780 -0.0006 0.0011 0.0006 -0.7066 -0.0038 0.0001 0.0009 0.0063 0.0011 0.0012 -0.0019 -0.0252 0.0003 0.0095 0.0013 -0.0157 0.0015 ( 59.08%) -0.7686* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0042 0.0000 0.0001 0.0134 0.0195 34. (0.03005) BD*( 1) O 2- C 3 ( 32.09%) 0.5664* O 2 s( 33.49%)p 1.98( 66.30%)d 0.01( 0.21%) 0.0000 -0.5786 0.0056 -0.0019 0.0001 0.7719 -0.0146 -0.0072 -0.0001 -0.2588 -0.0039 0.0008 0.0019 0.0000 0.0000 0.0000 0.0000 0.0331 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0012 0.0248 -0.0001 ( 67.91%) -0.8241* C 3 s( 24.97%)p 3.00( 74.89%)d 0.01( 0.14%) 0.0000 -0.4994 0.0131 0.0090 0.0013 -0.8374 -0.0296 -0.0060 0.0034 0.2140 0.0312 -0.0009 0.0028 0.0000 0.0000 0.0000 0.0000 0.0132 -0.0096 0.0000 0.0000 0.0000 0.0000 -0.0270 0.0070 0.0185 -0.0033 35. (0.02236) BD*( 1) C 3- C 4 ( 49.28%) 0.7020* C 3 s( 36.60%)p 1.73( 63.33%)d 0.00( 0.07%) 0.0000 0.6050 0.0003 0.0018 0.0003 -0.5167 0.0332 -0.0068 -0.0012 -0.6040 -0.0167 -0.0026 0.0002 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0002 -0.0148 -0.0070 ( 50.72%) -0.7122* C 4 s( 34.69%)p 1.88( 65.18%)d 0.00( 0.14%) 0.0000 0.5889 -0.0077 0.0004 0.0005 0.5661 0.0341 -0.0034 0.0007 0.5743 -0.0103 -0.0097 0.0023 0.0000 0.0000 0.0000 0.0000 0.0246 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0001 -0.0262 0.0044 36. (0.02849) BD*( 1) C 3- C 8 ( 49.71%) 0.7051* C 3 s( 38.15%)p 1.62( 61.79%)d 0.00( 0.07%) 0.0000 0.6176 0.0046 0.0027 0.0004 -0.1724 0.0099 -0.0035 0.0002 0.7668 0.0035 0.0066 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0039 -0.0148 -0.0075 ( 50.29%) -0.7091* C 8 s( 34.81%)p 1.87( 65.06%)d 0.00( 0.13%) 0.0000 0.5899 -0.0047 0.0047 0.0007 0.2799 -0.0281 0.0029 -0.0006 -0.7559 0.0046 0.0106 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0211 0.0045 -0.0256 0.0047 37. (0.38858) BD*( 2) C 3- C 8 ( 53.91%) 0.7342* 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 0.9996 -0.0148 -0.0095 0.0028 0.0000 0.0000 -0.0140 -0.0052 0.0157 0.0025 0.0000 0.0000 0.0000 0.0000 ( 46.09%) -0.6789* C 8 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 0.0001 0.0000 0.0000 0.0000 0.9994 0.0217 0.0134 0.0006 0.0000 0.0000 -0.0034 0.0002 -0.0210 -0.0001 0.0000 0.0000 0.0000 0.0000 38. (0.01285) BD*( 1) C 4- C 5 ( 49.61%) 0.7043* C 4 s( 36.89%)p 1.71( 63.01%)d 0.00( 0.11%) 0.0000 0.6071 -0.0183 0.0004 -0.0003 -0.7791 -0.0250 0.0053 -0.0016 0.1456 -0.0334 -0.0089 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0020 0.0000 0.0000 0.0000 0.0000 0.0148 -0.0088 -0.0236 0.0037 ( 50.39%) -0.7099* C 5 s( 36.00%)p 1.77( 63.88%)d 0.00( 0.12%) 0.0000 0.5999 -0.0106 -0.0005 0.0004 0.7730 0.0087 0.0115 0.0028 -0.1984 -0.0410 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0050 0.0000 0.0000 0.0000 0.0000 0.0223 -0.0049 -0.0241 -0.0058 39. (0.32142) BD*( 2) C 4- C 5 ( 48.28%) 0.6949* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0210 -0.0185 -0.0001 0.0000 0.0000 0.0104 -0.0050 -0.0171 -0.0013 0.0000 0.0000 0.0000 0.0000 ( 51.72%) -0.7191* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0222 0.0176 -0.0001 0.0000 0.0000 -0.0186 0.0026 -0.0058 -0.0020 0.0000 0.0000 0.0000 0.0000 40. (0.01324) BD*( 1) C 4- H 13 ( 39.07%) 0.6251* C 4 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) 0.0000 -0.5316 -0.0217 0.0008 0.0002 -0.2636 0.0056 0.0028 0.0019 0.8043 -0.0069 -0.0031 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0097 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0100 -0.0064 0.0128 -0.0010 ( 60.93%) -0.7806* H 13 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0011 0.0012 0.0090 -0.0239 0.0000 41. (0.01546) BD*( 1) C 5- C 6 ( 49.87%) 0.7062* C 5 s( 36.13%)p 1.76( 63.76%)d 0.00( 0.11%) 0.0000 0.6009 -0.0127 0.0000 0.0000 -0.2740 -0.0418 0.0026 -0.0001 0.7488 0.0047 0.0103 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0038 -0.0234 -0.0058 ( 50.13%) -0.7080* C 6 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.12%) 0.0000 0.5969 -0.0123 0.0000 -0.0001 0.2125 -0.0309 0.0103 0.0014 -0.7714 -0.0308 0.0067 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0064 -0.0240 -0.0063 42. (0.01376) BD*( 1) C 5- H 12 ( 39.62%) 0.6295* C 5 s( 27.75%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0000 -0.5264 -0.0201 -0.0007 0.0003 0.5697 -0.0078 0.0018 -0.0012 0.6303 -0.0094 0.0024 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0161 0.0066 0.0000 0.0000 0.0000 0.0000 0.0022 -0.0005 0.0113 0.0009 ( 60.38%) -0.7770* H 12 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0005 0.0011 -0.0169 -0.0192 0.0000 43. (0.01503) BD*( 1) C 6- C 7 ( 50.19%) 0.7084* C 6 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.12%) 0.0000 -0.5997 0.0128 0.0004 0.0000 -0.5188 0.0141 -0.0115 -0.0022 -0.6065 -0.0409 0.0015 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0224 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0026 0.0238 0.0060 ( 49.81%) -0.7058* C 7 s( 36.50%)p 1.74( 63.39%)d 0.00( 0.11%) 0.0000 -0.6040 0.0122 0.0010 -0.0005 0.5624 0.0391 0.0002 0.0009 0.5620 -0.0133 -0.0090 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0211 0.0065 0.0000 0.0000 0.0000 0.0000 0.0058 0.0017 0.0228 0.0058 44. (0.33634) BD*( 2) C 6- C 7 ( 48.25%) 0.6946* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0230 0.0171 0.0008 0.0000 0.0000 -0.0161 0.0021 -0.0034 0.0030 0.0000 0.0000 0.0000 0.0000 ( 51.75%) -0.7194* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0189 -0.0163 0.0015 0.0000 0.0000 0.0036 -0.0034 0.0166 -0.0025 0.0000 0.0000 0.0000 0.0000 45. (0.01402) BD*( 1) C 6- H 11 ( 39.59%) 0.6292* C 6 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.04%) 0.0000 -0.5312 -0.0214 -0.0004 -0.0001 0.8267 -0.0106 0.0041 -0.0019 -0.1827 0.0022 0.0010 0.0005 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0145 0.0057 0.0112 0.0010 ( 60.41%) -0.7772* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0001 0.0011 -0.0243 0.0054 0.0000 46. (0.01408) BD*( 1) C 7- C 8 ( 50.60%) 0.7113* C 7 s( 35.79%)p 1.79( 64.09%)d 0.00( 0.12%) 0.0000 0.5981 -0.0137 0.0008 -0.0004 0.7863 0.0249 -0.0069 0.0024 -0.1441 0.0348 0.0066 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0006 0.0000 0.0000 0.0000 0.0000 0.0181 -0.0068 -0.0246 -0.0069 ( 49.40%) -0.7029* C 8 s( 36.65%)p 1.73( 63.25%)d 0.00( 0.11%) 0.0000 0.6051 -0.0187 -0.0009 -0.0002 -0.7721 0.0105 0.0062 -0.0015 0.1863 -0.0375 0.0061 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0054 0.0000 0.0000 0.0000 0.0000 0.0202 -0.0062 -0.0240 0.0045 47. (0.01399) BD*( 1) C 7- H 10 ( 39.69%) 0.6300* C 7 s( 27.60%)p 2.62( 72.35%)d 0.00( 0.05%) 0.0000 -0.5249 -0.0222 -0.0003 0.0000 0.2494 -0.0021 -0.0009 -0.0003 -0.8131 0.0131 0.0030 0.0013 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0139 -0.0052 0.0116 0.0013 ( 60.31%) -0.7766* H 10 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0006 0.0011 -0.0075 0.0244 0.0000 48. (0.01410) BD*( 1) C 8- H 9 ( 39.39%) 0.6276* C 8 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) 0.0000 -0.5328 -0.0193 0.0040 0.0003 -0.5686 -0.0089 0.0060 0.0011 -0.6259 0.0034 0.0042 -0.0011 0.0001 0.0000 0.0000 0.0000 -0.0152 0.0073 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0016 0.0139 -0.0018 ( 60.61%) -0.7785* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 0.0012 0.0154 0.0193 0.0000 49. (0.00238) RY ( 1) C 1 s( 22.93%)p 2.22( 50.92%)d 1.14( 26.15%) 0.0000 0.0135 0.4769 0.0341 -0.0230 -0.0230 -0.5675 -0.0574 -0.0834 -0.0583 -0.3642 0.1664 -0.1121 0.0000 0.0000 0.0000 0.0000 0.0060 -0.0127 0.0000 0.0000 0.0000 0.0000 -0.4952 -0.1116 0.0552 -0.0250 50. (0.00143) RY ( 2) C 1 s( 0.22%)p99.99( 95.00%)d21.39( 4.78%) 0.0000 -0.0188 0.0204 -0.0223 0.0311 0.0397 -0.4635 -0.0355 0.1116 0.0053 0.8412 -0.1078 -0.0257 0.0000 0.0000 0.0000 0.0000 0.1218 0.0575 -0.0001 0.0000 -0.0001 0.0000 -0.1262 0.0659 0.0870 0.0427 51. (0.00131) RY ( 3) C 1 s( 0.00%)p 1.00( 8.26%)d11.11( 91.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0203 0.1428 0.2252 -0.1051 0.0000 0.0000 0.7452 0.1837 0.5630 -0.1067 0.0000 0.0000 0.0001 0.0001 52. (0.00025) RY ( 4) C 1 s( 0.00%)p 1.00( 87.44%)d 0.14( 12.56%) 0.0000 0.0000 -0.0005 0.0022 0.0007 0.0002 0.0050 -0.0038 -0.0004 0.0001 0.0012 0.0018 -0.0029 0.0063 0.9217 -0.0311 -0.1539 0.0026 0.0002 0.0259 0.0927 -0.3305 -0.0844 -0.0056 0.0024 0.0019 0.0002 53. (0.00024) RY ( 5) C 1 s( 5.56%)p 8.92( 49.61%)d 8.06( 44.82%) 0.0000 0.0038 -0.0447 0.2211 0.0688 0.0165 0.4871 -0.3692 -0.0428 0.0061 0.1160 0.1698 -0.2793 -0.0001 -0.0095 0.0003 0.0016 0.2572 0.0256 -0.0003 -0.0009 0.0035 0.0009 -0.5363 0.2359 0.1931 0.0293 54. (0.00013) RY ( 6) C 1 s( 10.19%)p 1.82( 18.58%)d 6.99( 71.23%) 0.0000 0.0010 0.3172 0.0020 0.0358 0.0149 0.1106 0.3655 -0.0644 0.0007 -0.0038 0.1864 0.0294 0.0000 0.0001 0.0000 0.0000 0.6334 0.2187 -0.0001 0.0000 0.0000 0.0000 0.2569 -0.1381 0.3091 0.2875 55. (0.00002) RY ( 7) C 1 s( 0.00%)p 1.00( 11.88%)d 7.42( 88.12%) 56. (0.00002) RY ( 8) C 1 s( 7.96%)p 5.19( 41.34%)d 6.37( 50.70%) 57. (0.00001) RY ( 9) C 1 s( 35.40%)p 1.45( 51.34%)d 0.37( 13.26%) 58. (0.00001) RY (10) C 1 s( 30.57%)p 1.94( 59.40%)d 0.33( 10.03%) 59. (0.00000) RY (11) C 1 s( 7.41%)p 4.11( 30.49%)d 8.38( 62.10%) 60. (0.00000) RY (12) C 1 s( 28.05%)p 1.81( 50.74%)d 0.76( 21.21%) 61. (0.00000) RY (13) C 1 s( 25.17%)p 1.46( 36.83%)d 1.51( 38.00%) 62. (0.00000) RY (14) C 1 s( 0.00%)p 1.00( 12.92%)d 6.74( 87.08%) 63. (0.00000) RY (15) C 1 s( 0.00%)p 1.00( 91.99%)d 0.09( 8.01%) 64. (0.00000) RY (16) C 1 s( 14.11%)p 1.39( 19.64%)d 4.70( 66.25%) 65. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 40.92%)d 1.44( 59.08%) 66. (0.00000) RY (18) C 1 s( 26.59%)p 0.86( 22.86%)d 1.90( 50.55%) 67. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 46.72%)d 1.14( 53.28%) 68. (0.00000) RY (20) C 1 s( 64.99%)p 0.19( 12.24%)d 0.35( 22.77%) 69. (0.00000) RY (21) C 1 s( 16.31%)p 2.85( 46.54%)d 2.28( 37.15%) 70. (0.00000) RY (22) C 1 s( 4.42%)p 3.38( 14.97%)d18.22( 80.60%) 71. (0.00425) RY ( 1) O 2 s( 13.70%)p 6.11( 83.72%)d 0.19( 2.58%) 0.0000 0.0047 0.3603 0.0846 -0.0017 0.0041 0.1102 -0.0733 0.0116 0.0247 -0.9045 -0.0266 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0473 -0.0572 0.0000 0.0000 0.0000 0.0000 -0.1001 -0.0870 0.0508 0.0114 72. (0.00383) RY ( 2) O 2 s( 0.00%)p 1.00( 98.44%)d 0.02( 1.56%) 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 -0.0032 0.9859 0.1112 0.0031 0.0000 0.0000 0.0779 -0.0103 -0.0846 -0.0472 0.0000 0.0000 0.0000 0.0000 73. (0.00078) RY ( 3) O 2 s( 6.89%)p10.79( 74.38%)d 2.72( 18.73%) 0.0000 0.0168 0.2540 0.0638 0.0075 -0.0101 0.1460 -0.7024 0.0055 0.0077 0.2412 -0.4126 -0.0212 0.0000 0.0000 0.0000 0.0000 0.1091 0.0422 0.0000 0.0000 0.0000 0.0000 -0.2831 -0.0824 0.2927 -0.0316 74. (0.00031) RY ( 4) O 2 s( 4.68%)p19.53( 91.33%)d 0.85( 3.99%) 0.0000 0.0067 -0.0742 0.2028 0.0077 0.0295 0.8510 0.3710 -0.0029 0.0081 0.0895 -0.2060 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.1031 0.0874 0.0000 0.0000 0.0000 0.0000 -0.1360 -0.0452 0.0071 0.0330 75. (0.00025) RY ( 5) O 2 s( 4.74%)p13.89( 65.88%)d 6.19( 29.38%) 0.0000 0.0091 0.2002 0.0841 0.0139 0.0189 -0.3671 0.3631 0.0369 0.0004 0.0675 -0.6212 -0.0002 0.0000 0.0000 -0.0001 0.0000 -0.4723 -0.1668 0.0000 0.0000 0.0000 0.0000 -0.0992 0.1628 0.0804 0.0022 76. (0.00015) RY ( 6) O 2 s( 0.00%)p 1.00( 4.93%)d19.30( 95.07%) 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 -0.0691 0.2076 -0.0361 -0.0001 0.0000 0.8304 0.4872 0.1120 0.1060 0.0000 0.0000 0.0000 0.0000 77. (0.00006) RY ( 7) O 2 s( 9.30%)p 1.81( 16.79%)d 7.95( 73.91%) 78. (0.00006) RY ( 8) O 2 s( 0.00%)p 1.00( 45.67%)d 1.19( 54.33%) 79. (0.00004) RY ( 9) O 2 s( 70.59%)p 0.33( 23.44%)d 0.08( 5.97%) 80. (0.00002) RY (10) O 2 s( 9.76%)p 0.75( 7.36%)d 8.50( 82.89%) 81. (0.00001) RY (11) O 2 s( 0.00%)p 1.00( 44.96%)d 1.22( 55.04%) 82. (0.00001) RY (12) O 2 s( 42.47%)p 0.17( 7.30%)d 1.18( 50.24%) 83. (0.00001) RY (13) O 2 s( 25.83%)p 1.21( 31.27%)d 1.66( 42.89%) 84. (0.00000) RY (14) O 2 s( 2.58%)p14.24( 36.71%)d23.55( 60.71%) 85. (0.00000) RY (15) O 2 s( 6.46%)p12.03( 77.69%)d 2.45( 15.85%) 86. (0.00000) RY (16) O 2 s( 94.65%)p 0.01( 0.76%)d 0.05( 4.59%) 87. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 5.28%)d17.94( 94.72%) 88. (0.00000) RY (18) O 2 s( 4.34%)p16.64( 72.19%)d 5.41( 23.47%) 89. (0.00000) RY (19) O 2 s( 0.00%)p 1.00( 1.02%)d96.68( 98.98%) 90. (0.00000) RY (20) O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 91. (0.00000) RY (21) O 2 s( 0.69%)p14.59( 10.08%)d99.99( 89.23%) 92. (0.00000) RY (22) O 2 s( 3.31%)p 0.49( 1.63%)d28.76( 95.06%) 93. (0.00644) RY ( 1) C 3 s( 0.33%)p99.99( 95.15%)d13.56( 4.52%) 0.0000 0.0441 -0.0136 -0.0236 -0.0254 0.0093 -0.7864 -0.0917 -0.0112 -0.0275 0.5629 -0.0071 -0.0822 0.0000 0.0000 0.0000 0.0000 -0.1858 0.0399 0.0000 0.0000 0.0000 0.0000 0.0382 -0.0820 -0.0292 -0.0003 94. (0.00385) RY ( 2) C 3 s( 0.14%)p99.99( 92.12%)d55.25( 7.74%) 0.0000 -0.0010 -0.0120 0.0283 -0.0213 0.0163 0.4977 0.0077 -0.0832 0.0007 0.7731 -0.2608 -0.0250 0.0000 0.0000 0.0000 0.0000 0.2495 -0.1160 0.0000 0.0000 0.0000 0.0000 0.0263 -0.0283 0.0125 -0.0070 95. (0.00189) RY ( 3) C 3 s( 46.17%)p 0.23( 10.49%)d 0.94( 43.34%) 0.0000 0.0097 0.6708 -0.1080 -0.0061 0.0174 0.0857 -0.1367 -0.0597 -0.0161 0.1020 0.2122 -0.1389 0.0000 -0.0001 0.0000 0.0000 -0.2001 -0.0289 0.0000 0.0000 0.0000 0.0000 -0.4071 0.2449 0.2740 0.3028 96. (0.00160) RY ( 4) C 3 s( 0.00%)p 1.00( 13.04%)d 6.67( 86.96%) 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 0.0114 -0.2924 -0.2108 0.0184 0.0000 0.0000 0.8622 0.1358 -0.3252 0.0453 0.0000 0.0000 0.0000 0.0000 97. (0.00064) RY ( 5) C 3 s( 0.00%)p 1.00( 9.79%)d 9.21( 90.21%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.2341 0.2037 -0.0402 0.0000 0.0000 0.4421 0.0403 0.8388 -0.0379 0.0000 -0.0001 0.0000 0.0000 98. (0.00049) RY ( 6) C 3 s( 29.95%)p 0.53( 15.99%)d 1.80( 54.05%) 0.0000 0.0025 0.4473 0.3144 -0.0246 0.0057 -0.0728 0.3354 -0.0203 0.0002 -0.0709 -0.1512 0.1177 0.0000 0.0000 -0.0001 0.0000 0.1042 -0.0372 0.0000 0.0000 -0.0002 0.0000 -0.1318 -0.7113 -0.0702 -0.0010 99. (0.00038) RY ( 7) C 3 s( 0.00%)p 1.00( 76.75%)d 0.30( 23.25%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0202 0.8627 0.0400 -0.1456 0.0000 0.0004 0.1944 -0.1846 -0.3416 0.2097 0.0000 0.0000 0.0000 0.0000 100. (0.00034) RY ( 8) C 3 s( 4.49%)p 7.34( 32.91%)d13.96( 62.61%) 0.0000 0.0087 -0.0626 0.1993 -0.0340 0.0073 -0.0954 -0.0879 -0.3779 0.0002 -0.0510 0.0099 0.4084 0.0000 0.0004 0.0000 -0.0001 -0.1043 -0.7694 0.0001 -0.0001 -0.0002 0.0001 0.0220 0.1107 0.0982 0.0274 101. (0.00021) RY ( 9) C 3 s( 29.30%)p 0.74( 21.69%)d 1.67( 49.01%) 0.0000 -0.0115 0.0701 0.5332 -0.0603 0.0129 0.0432 0.1587 0.2138 -0.0113 0.0927 0.2797 -0.2387 0.0000 0.0000 0.0000 0.0000 -0.1032 -0.1349 0.0000 0.0000 0.0000 0.0000 -0.1868 0.3033 -0.3854 -0.4311 102. (0.00015) RY (10) C 3 s( 4.97%)p10.67( 53.05%)d 8.44( 41.97%) 0.0000 0.0141 0.0499 0.1743 0.1290 -0.0162 -0.0569 0.5675 0.0048 0.0045 -0.0460 -0.2483 -0.3757 0.0000 0.0000 0.0000 0.0000 -0.1380 -0.1115 0.0000 0.0000 0.0000 0.0000 0.4239 0.2505 0.2896 0.2488 103. (0.00009) RY (11) C 3 s( 0.00%)p 1.00( 61.61%)d 0.62( 38.39%) 104. (0.00008) RY (12) C 3 s( 25.44%)p 1.82( 46.28%)d 1.11( 28.28%) 105. (0.00002) RY (13) C 3 s( 13.66%)p 2.48( 33.93%)d 3.84( 52.42%) 106. (0.00002) RY (14) C 3 s( 0.23%)p99.99( 34.42%)d99.99( 65.35%) 107. (0.00001) RY (15) C 3 s( 21.22%)p 1.81( 38.48%)d 1.90( 40.30%) 108. (0.00000) RY (16) C 3 s( 15.03%)p 3.26( 49.05%)d 2.39( 35.92%) 109. (0.00000) RY (17) C 3 s( 64.57%)p 0.31( 19.90%)d 0.24( 15.53%) 110. (0.00000) RY (18) C 3 s( 10.05%)p 1.26( 12.71%)d 7.69( 77.25%) 111. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 65.76%)d 0.52( 34.24%) 112. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 40.17%)d 1.49( 59.83%) 113. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 32.93%)d 2.04( 67.07%) 114. (0.00000) RY (22) C 3 s( 34.73%)p 1.26( 43.82%)d 0.62( 21.44%) 115. (0.00585) RY ( 1) C 4 s( 0.07%)p99.99( 93.39%)d92.35( 6.54%) 0.0000 -0.0168 0.0176 0.0070 0.0081 -0.0008 0.4996 -0.0051 0.0232 -0.0247 -0.8241 -0.0460 0.0421 0.0000 0.0000 0.0000 0.0000 0.0030 -0.1314 0.0000 0.0000 0.0000 0.0000 -0.0530 -0.1830 0.0922 -0.0580 116. (0.00228) RY ( 2) C 4 s( 0.71%)p99.99( 96.40%)d 4.06( 2.88%) 0.0000 0.0084 0.0683 -0.0486 0.0024 -0.0419 0.8299 0.1807 0.0988 -0.0075 0.4736 0.0790 -0.0214 0.0000 0.0000 0.0000 0.0000 0.0477 0.1500 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.0198 -0.0527 0.0292 117. (0.00104) RY ( 3) C 4 s( 0.00%)p 1.00( 81.63%)d 0.23( 18.37%) 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 0.0166 0.8505 -0.3032 -0.0262 0.0000 0.0000 -0.0418 -0.1025 0.3989 0.1108 0.0000 0.0000 0.0000 0.0000 118. (0.00065) RY ( 4) C 4 s( 52.37%)p 0.08( 4.09%)d 0.83( 43.54%) 0.0000 0.0038 0.7185 0.0859 0.0063 -0.0109 -0.0255 -0.0741 0.0741 0.0102 -0.1156 0.0694 -0.1043 0.0000 -0.0001 0.0000 0.0000 0.3512 0.1753 0.0001 0.0000 0.0000 0.0000 0.4292 0.2991 0.0633 -0.0607 119. (0.00041) RY ( 5) C 4 s( 0.00%)p 1.00( 11.14%)d 7.98( 88.86%) 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 0.0045 -0.2254 -0.2187 0.1129 0.0000 0.0000 0.7608 -0.4661 0.2983 -0.0605 0.0000 0.0000 0.0000 0.0000 120. (0.00032) RY ( 6) C 4 s( 2.44%)p26.21( 64.07%)d13.70( 33.48%) 0.0000 -0.0108 0.1135 -0.1064 0.0110 -0.0205 0.0917 -0.7623 0.2032 -0.0039 0.0788 0.0288 -0.0498 0.0000 0.0000 0.0000 0.0000 0.1483 -0.3092 0.0000 0.0000 0.0000 0.0000 -0.2245 -0.0200 -0.3329 0.2358 121. (0.00020) RY ( 7) C 4 s( 2.15%)p19.42( 41.77%)d26.07( 56.08%) 0.0000 -0.0113 -0.0621 0.1117 -0.0710 0.0087 -0.0034 0.2838 0.5037 -0.0079 0.0002 -0.0998 0.2710 0.0000 0.0000 0.0000 0.0000 -0.1810 -0.5043 -0.0001 0.0000 0.0001 0.0001 0.3878 0.2118 -0.2529 0.1205 122. (0.00014) RY ( 8) C 4 s( 0.00%)p 1.00( 34.14%)d 1.93( 65.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0001 0.0157 0.4302 0.3393 -0.2022 0.0000 -0.0001 0.5001 0.1533 -0.4684 -0.4070 0.0000 0.0000 0.0000 0.0000 123. (0.00007) RY ( 9) C 4 s( 38.53%)p 0.88( 33.82%)d 0.72( 27.65%) 124. (0.00003) RY (10) C 4 s( 59.47%)p 0.26( 15.62%)d 0.42( 24.91%) 125. (0.00002) RY (11) C 4 s( 6.88%)p 7.00( 48.13%)d 6.54( 44.99%) 126. (0.00002) RY (12) C 4 s( 12.90%)p 2.23( 28.78%)d 4.52( 58.32%) 127. (0.00001) RY (13) C 4 s( 10.52%)p 4.85( 51.03%)d 3.65( 38.44%) 128. (0.00000) RY (14) C 4 s( 0.36%)p99.99( 80.48%)d52.96( 19.15%) 129. (0.00000) RY (15) C 4 s( 16.39%)p 0.95( 15.55%)d 4.15( 68.06%) 130. (0.00000) RY (16) C 4 s( 5.29%)p 2.09( 11.06%)d15.82( 83.65%) 131. (0.00000) RY (17) C 4 s( 37.98%)p 1.00( 38.15%)d 0.63( 23.87%) 132. (0.00000) RY (18) C 4 s( 3.84%)p12.90( 49.54%)d12.14( 46.62%) 133. (0.00000) RY (19) C 4 s( 50.21%)p 0.20( 10.21%)d 0.79( 39.58%) 134. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 3.08%)d31.44( 96.92%) 135. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 4.56%)d20.93( 95.44%) 136. (0.00000) RY (22) C 4 s( 0.00%)p 1.00( 83.54%)d 0.20( 16.46%) 137. (0.00558) RY ( 1) C 5 s( 0.07%)p99.99( 93.02%)d96.93( 6.91%) 0.0000 0.0210 -0.0090 -0.0079 -0.0113 0.0199 0.6436 -0.0418 -0.0396 0.0216 0.7139 -0.0281 -0.0374 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.2488 0.0000 0.0000 0.0000 0.0000 0.0003 0.0284 -0.0646 -0.0458 138. (0.00168) RY ( 2) C 5 s( 0.01%)p99.99( 99.58%)d29.15( 0.41%) 0.0000 0.0004 0.0049 0.0099 -0.0041 0.0325 -0.7025 0.1675 -0.1455 -0.0281 0.6420 -0.1642 0.1100 0.0000 0.0001 0.0000 0.0000 0.0205 0.0107 0.0000 0.0000 0.0000 0.0000 0.0438 -0.0345 0.0182 0.0097 139. (0.00087) RY ( 3) C 5 s( 0.00%)p 1.00( 78.12%)d 0.28( 21.88%) 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 0.0191 0.8030 0.3646 -0.0554 0.0000 0.0000 0.1665 0.1679 0.3923 0.0951 0.0000 0.0000 0.0000 0.0000 140. (0.00057) RY ( 4) C 5 s( 0.00%)p 1.00( 2.88%)d33.75( 97.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0516 0.1588 0.0275 0.0000 0.0000 0.8297 -0.1167 -0.4152 0.3110 0.0000 0.0000 0.0000 0.0000 141. (0.00047) RY ( 5) C 5 s( 46.68%)p 0.08( 3.90%)d 1.06( 49.42%) 0.0000 0.0069 0.6776 -0.0818 0.0291 0.0051 -0.0762 -0.0381 -0.0672 0.0086 -0.0726 -0.0653 -0.1327 0.0000 -0.0001 0.0000 0.0000 -0.5425 -0.4122 0.0000 0.0000 0.0000 0.0000 0.0791 -0.0076 0.1106 0.1072 142. (0.00026) RY ( 6) C 5 s( 0.06%)p99.99( 40.86%)d99.99( 59.08%) 0.0000 0.0003 0.0166 -0.0098 0.0141 -0.0078 0.0616 0.3449 0.3247 0.0102 -0.0188 -0.3018 -0.2980 0.0000 0.0000 0.0000 0.0000 0.0950 -0.0220 0.0000 0.0000 0.0000 0.0000 0.0064 -0.7622 0.0096 0.0153 143. (0.00008) RY ( 7) C 5 s( 3.61%)p 5.30( 19.13%)d21.42( 77.27%) 144. (0.00005) RY ( 8) C 5 s( 0.00%)p 1.00( 47.63%)d 1.10( 52.37%) 145. (0.00005) RY ( 9) C 5 s( 42.48%)p 0.08( 3.57%)d 1.27( 53.95%) 146. (0.00003) RY (10) C 5 s( 1.13%)p69.04( 77.81%)d18.69( 21.06%) 147. (0.00002) RY (11) C 5 s( 2.91%)p11.33( 32.93%)d22.07( 64.16%) 148. (0.00001) RY (12) C 5 s( 28.47%)p 0.47( 13.42%)d 2.04( 58.11%) 149. (0.00000) RY (13) C 5 s( 27.99%)p 2.04( 57.21%)d 0.53( 14.80%) 150. (0.00000) RY (14) C 5 s( 5.44%)p 6.75( 36.76%)d10.62( 57.79%) 151. (0.00000) RY (15) C 5 s( 0.00%)p 1.00( 42.65%)d 1.34( 57.35%) 152. (0.00000) RY (16) C 5 s( 60.77%)p 0.19( 11.31%)d 0.46( 27.92%) 153. (0.00000) RY (17) C 5 s( 12.54%)p 3.44( 43.13%)d 3.53( 44.32%) 154. (0.00000) RY (18) C 5 s( 42.49%)p 0.56( 23.75%)d 0.79( 33.75%) 155. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 29.86%)d 2.35( 70.14%) 156. (0.00000) RY (20) C 5 s( 0.00%)p 1.00( 36.15%)d 1.77( 63.85%) 157. (0.00000) RY (21) C 5 s( 25.48%)p 1.72( 43.76%)d 1.21( 30.76%) 158. (0.00000) RY (22) C 5 s( 0.00%)p 1.00( 62.77%)d 0.59( 37.23%) 159. (0.00559) RY ( 1) C 6 s( 0.24%)p99.99( 92.95%)d28.04( 6.80%) 0.0000 -0.0194 0.0419 -0.0145 0.0092 -0.0256 -0.9391 0.0521 0.0498 0.0067 0.2030 0.0194 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0017 -0.1024 0.0000 0.0000 0.0000 0.0000 -0.0045 0.2218 0.0725 0.0553 160. (0.00172) RY ( 2) C 6 s( 0.07%)p99.99( 99.44%)d 7.53( 0.49%) 0.0000 -0.0002 -0.0176 0.0179 -0.0049 0.0091 -0.1975 0.0908 -0.0289 0.0435 -0.9002 -0.3350 -0.1473 0.0000 0.0000 0.0000 0.0000 0.0508 -0.0365 0.0000 0.0000 0.0000 0.0000 0.0274 -0.0141 -0.0055 -0.0054 161. (0.00152) RY ( 3) C 6 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 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 0.0195 0.8608 0.3030 -0.0386 0.0000 0.0000 0.3687 0.1635 -0.0426 -0.0293 0.0000 0.0000 0.0000 0.0000 162. (0.00042) RY ( 4) C 6 s( 45.04%)p 0.06( 2.55%)d 1.16( 52.41%) 0.0000 0.0050 0.6708 -0.0157 -0.0140 0.0094 -0.0656 0.0590 -0.1209 -0.0022 0.0179 -0.0435 0.0290 0.0000 0.0000 0.0000 0.0000 0.2434 0.1726 0.0000 0.0000 0.0000 0.0000 -0.5330 -0.3751 0.0665 0.0765 163. (0.00037) RY ( 5) C 6 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 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 -0.0076 -0.0206 0.0027 0.0162 0.0000 0.0000 0.1654 -0.1097 0.8848 -0.4206 0.0000 0.0000 0.0000 0.0000 164. (0.00027) RY ( 6) C 6 s( 0.53%)p93.97( 50.06%)d92.75( 49.41%) 0.0000 0.0006 0.0540 -0.0476 0.0122 0.0057 -0.0243 -0.1313 -0.1129 0.0167 -0.1407 0.4797 -0.4688 0.0000 0.0000 0.0000 0.0000 -0.0470 0.6339 0.0000 0.0000 -0.0001 0.0000 -0.0148 0.2996 -0.0057 -0.0058 165. (0.00009) RY ( 7) C 6 s( 7.85%)p 3.04( 23.89%)d 8.69( 68.26%) 166. (0.00004) RY ( 8) C 6 s( 37.67%)p 0.36( 13.61%)d 1.29( 48.72%) 167. (0.00003) RY ( 9) C 6 s( 4.15%)p16.78( 69.68%)d 6.30( 26.17%) 168. (0.00001) RY (10) C 6 s( 48.08%)p 0.91( 43.58%)d 0.17( 8.34%) 169. (0.00001) RY (11) C 6 s( 0.16%)p51.68( 8.36%)d99.99( 91.48%) 170. (0.00001) RY (12) C 6 s( 16.86%)p 3.32( 55.92%)d 1.62( 27.23%) 171. (0.00000) RY (13) C 6 s( 0.00%)p 1.00( 61.52%)d 0.63( 38.48%) 172. (0.00000) RY (14) C 6 s( 30.97%)p 1.23( 38.24%)d 0.99( 30.79%) 173. (0.00000) RY (15) C 6 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 174. (0.00000) RY (16) C 6 s( 0.00%)p 1.00( 48.58%)d 1.06( 51.42%) 175. (0.00000) RY (17) C 6 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 176. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 6.24%)d15.03( 93.76%) 177. (0.00000) RY (19) C 6 s( 4.13%)p 5.40( 22.32%)d17.80( 73.55%) 178. (0.00000) RY (20) C 6 s( 12.34%)p 2.01( 24.78%)d 5.10( 62.89%) 179. (0.00000) RY (21) C 6 s( 75.95%)p 0.10( 7.81%)d 0.21( 16.23%) 180. (0.00000) RY (22) C 6 s( 16.07%)p 2.92( 46.97%)d 2.30( 36.97%) 181. (0.00587) RY ( 1) C 7 s( 0.07%)p99.99( 93.42%)d91.82( 6.51%) 0.0000 0.0209 0.0045 -0.0129 -0.0094 0.0132 0.2217 0.0422 -0.0269 -0.0280 -0.9378 -0.0077 0.0450 0.0000 0.0000 0.0000 0.0000 -0.0029 0.1348 0.0000 0.0000 0.0000 0.0000 0.0021 0.2013 -0.0640 -0.0478 182. (0.00177) RY ( 2) C 7 s( 0.64%)p99.99( 98.75%)d 0.96( 0.61%) 0.0000 -0.0011 0.0791 -0.0021 0.0111 0.0415 -0.9219 -0.2396 -0.1385 0.0105 -0.2338 -0.0529 -0.0410 0.0000 0.0001 0.0000 0.0000 -0.0449 0.0237 0.0000 0.0000 0.0000 0.0000 0.0292 -0.0417 0.0254 0.0180 183. (0.00100) RY ( 3) C 7 s( 0.00%)p 1.00( 77.33%)d 0.29( 22.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0168 0.7927 -0.3802 -0.0124 0.0000 0.0000 0.2454 -0.0108 -0.3503 -0.2089 0.0000 0.0000 0.0000 0.0000 184. (0.00050) RY ( 4) C 7 s( 0.00%)p 1.00( 3.61%)d26.67( 96.39%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0086 0.1667 0.0888 -0.0202 0.0001 0.0001 -0.8262 0.3896 -0.3525 0.0716 0.0002 0.0002 0.0001 0.0000 185. (0.00049) RY ( 5) C 7 s( 50.44%)p 0.07( 3.31%)d 0.92( 46.24%) 0.0000 0.0053 0.7096 -0.0287 -0.0091 0.0014 0.0159 0.0346 -0.0318 -0.0112 0.1087 0.0218 0.1352 0.0000 -0.0001 0.0000 0.0000 0.2837 0.1932 0.0004 -0.0002 0.0002 0.0000 0.4639 0.3414 0.0759 0.0839 186. (0.00021) RY ( 6) C 7 s( 0.83%)p29.47( 24.58%)d89.42( 74.58%) 0.0000 -0.0007 0.0744 -0.0438 0.0297 -0.0074 0.0276 -0.1845 0.4255 -0.0037 -0.0222 0.0483 0.1646 0.0000 0.0001 0.0001 0.0000 -0.0068 0.6777 0.0000 0.0000 0.0001 0.0000 -0.0007 -0.5351 -0.0137 -0.0030 187. (0.00010) RY ( 7) C 7 s( 2.53%)p 8.76( 22.17%)d29.75( 75.30%) 188. (0.00004) RY ( 8) C 7 s( 29.23%)p 0.73( 21.20%)d 1.70( 49.58%) 189. (0.00003) RY ( 9) C 7 s( 27.86%)p 1.97( 55.01%)d 0.61( 17.13%) 190. (0.00003) RY (10) C 7 s( 0.00%)p 1.00( 43.28%)d 1.31( 56.72%) 191. (0.00002) RY (11) C 7 s( 58.47%)p 0.49( 28.36%)d 0.23( 13.17%) 192. (0.00001) RY (12) C 7 s( 0.75%)p34.97( 26.40%)d96.49( 72.84%) 193. (0.00001) RY (13) C 7 s( 10.35%)p 2.04( 21.10%)d 6.62( 68.55%) 194. (0.00000) RY (14) C 7 s( 6.28%)p10.35( 65.03%)d 4.56( 28.68%) 195. (0.00000) RY (15) C 7 s( 8.29%)p 4.08( 33.84%)d 6.98( 57.87%) 196. (0.00000) RY (16) C 7 s( 0.00%)p 1.00( 57.57%)d 0.74( 42.43%) 197. (0.00000) RY (17) C 7 s( 70.54%)p 0.23( 16.53%)d 0.18( 12.93%) 198. (0.00000) RY (18) C 7 s( 16.70%)p 2.66( 44.36%)d 2.33( 38.94%) 199. (0.00000) RY (19) C 7 s( 0.00%)p 1.00( 25.31%)d 2.95( 74.69%) 200. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 3.59%)d26.83( 96.41%) 201. (0.00000) RY (21) C 7 s( 0.00%)p 1.00( 89.33%)d 0.12( 10.67%) 202. (0.00000) RY (22) C 7 s( 17.11%)p 2.69( 46.09%)d 2.15( 36.80%) 203. (0.00454) RY ( 1) C 8 s( 0.30%)p99.99( 92.47%)d24.48( 7.24%) 0.0000 -0.0177 0.0184 0.0475 0.0072 0.0155 -0.5965 0.0263 -0.0279 0.0099 -0.7467 0.0861 0.0453 0.0000 0.0000 0.0000 0.0000 0.0281 0.2501 0.0000 0.0000 0.0000 0.0000 -0.0203 0.0093 0.0783 -0.0489 204. (0.00150) RY ( 2) C 8 s( 0.00%)p 1.00( 91.73%)d 0.09( 8.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0197 0.9099 0.2984 0.0071 0.0000 0.0000 0.2315 0.0571 0.1550 0.0422 0.0000 0.0000 0.0000 0.0000 205. (0.00127) RY ( 3) C 8 s( 2.05%)p46.14( 94.62%)d 1.62( 3.32%) 0.0000 0.0066 0.1427 -0.0102 0.0000 -0.0217 -0.6978 0.3361 0.1445 0.0256 0.5168 -0.1940 0.1402 0.0000 0.0001 0.0000 0.0000 -0.1312 -0.0634 0.0001 0.0000 0.0000 0.0000 0.0756 -0.0554 -0.0513 0.0241 206. (0.00064) RY ( 4) C 8 s( 53.43%)p 0.12( 6.67%)d 0.75( 39.90%) 0.0000 0.0050 0.7057 0.1900 0.0097 -0.0112 0.1155 0.0140 0.0486 -0.0073 -0.1981 -0.0672 -0.0831 0.0000 0.0000 0.0000 0.0000 -0.4796 -0.3687 0.0000 0.0000 0.0000 0.0000 -0.0204 0.0948 0.1233 -0.0916 207. (0.00052) RY ( 5) C 8 s( 0.00%)p 1.00( 10.57%)d 8.46( 89.43%) 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 0.0122 -0.1103 0.2966 -0.0732 0.0000 0.0000 -0.4956 0.3077 0.7369 -0.1048 -0.0001 0.0000 0.0000 0.0000 208. (0.00028) RY ( 6) C 8 s( 7.01%)p10.50( 73.58%)d 2.77( 19.41%) 0.0000 -0.0009 -0.0086 0.2606 -0.0461 0.0042 0.1831 0.7775 -0.2374 -0.0056 -0.1365 -0.1407 -0.0545 0.0000 0.0000 -0.0001 0.0000 0.3030 -0.1262 0.0002 0.0000 -0.0001 0.0001 -0.2486 -0.1462 0.0472 0.0299 209. (0.00016) RY ( 7) C 8 s( 28.76%)p 0.70( 20.05%)d 1.78( 51.18%) 0.0000 -0.0036 0.3492 0.4039 -0.0502 -0.0191 0.0394 -0.0362 0.2883 0.0072 0.1641 0.2712 0.1167 0.0000 0.0000 0.0000 0.0000 0.3005 0.4040 -0.0001 -0.0001 -0.0001 -0.0001 -0.2881 0.3736 -0.1669 0.0889 210. (0.00013) RY ( 8) C 8 s( 13.19%)p 2.29( 30.24%)d 4.29( 56.57%) 0.0000 0.0105 0.3577 -0.0557 -0.0278 -0.0190 -0.0869 -0.3375 -0.1037 -0.0072 0.1044 -0.2677 -0.2951 0.0000 0.0001 0.0000 0.0000 0.3107 0.1775 -0.0001 -0.0001 -0.0001 -0.0001 -0.2882 -0.5814 0.0988 -0.0831 211. (0.00012) RY ( 9) C 8 s( 0.00%)p 1.00( 9.79%)d 9.21( 90.21%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0192 -0.2146 -0.2207 0.0526 0.0001 0.0001 0.6873 0.3235 0.4403 0.3621 -0.0001 0.0000 0.0000 0.0000 212. (0.00004) RY (10) C 8 s( 8.41%)p 3.10( 26.10%)d 7.78( 65.49%) 213. (0.00003) RY (11) C 8 s( 5.96%)p 7.49( 44.66%)d 8.28( 49.38%) 214. (0.00002) RY (12) C 8 s( 38.26%)p 1.01( 38.62%)d 0.60( 23.12%) 215. (0.00001) RY (13) C 8 s( 11.33%)p 3.18( 36.02%)d 4.65( 52.65%) 216. (0.00001) RY (14) C 8 s( 0.00%)p 1.00( 5.69%)d16.57( 94.31%) 217. (0.00001) RY (15) C 8 s( 34.79%)p 1.08( 37.72%)d 0.79( 27.49%) 218. (0.00000) RY (16) C 8 s( 41.14%)p 0.46( 19.08%)d 0.97( 39.78%) 219. (0.00000) RY (17) C 8 s( 5.40%)p 2.99( 16.13%)d14.54( 78.47%) 220. (0.00000) RY (18) C 8 s( 17.43%)p 2.30( 40.13%)d 2.44( 42.44%) 221. (0.00000) RY (19) C 8 s( 0.00%)p 1.00( 3.33%)d28.99( 96.67%) 222. (0.00000) RY (20) C 8 s( 0.00%)p 1.00( 86.99%)d 0.15( 13.01%) 223. (0.00000) RY (21) C 8 s( 0.00%)p 1.00( 91.94%)d 0.09( 8.06%) 224. (0.00000) RY (22) C 8 s( 32.66%)p 0.74( 24.08%)d 1.32( 43.26%) 225. (0.00103) RY ( 1) H 9 s( 97.93%)p 0.02( 2.07%) 0.0044 0.9895 -0.0141 0.1240 0.0732 0.0000 226. (0.00024) RY ( 2) H 9 s( 61.48%)p 0.63( 38.52%) -0.0143 0.0955 0.7781 -0.3861 -0.4859 0.0006 227. (0.00020) RY ( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0004 -0.0003 -0.0004 -1.0000 228. (0.00005) RY ( 4) H 9 s( 0.36%)p99.99( 99.64%) 229. (0.00004) RY ( 5) H 9 s( 40.29%)p 1.48( 59.71%) 230. (0.00124) RY ( 1) H 10 s( 95.09%)p 0.05( 4.91%) 0.0063 0.9750 -0.0120 -0.0864 0.2041 0.0000 231. (0.00015) RY ( 2) H 10 s( 65.36%)p 0.53( 34.64%) -0.0140 0.1409 0.7960 0.1142 -0.5774 0.0000 232. (0.00014) RY ( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 233. (0.00004) RY ( 4) H 10 s( 0.19%)p99.99( 99.81%) 234. (0.00002) RY ( 5) H 10 s( 39.43%)p 1.54( 60.57%) 235. (0.00098) RY ( 1) H 11 s( 92.43%)p 0.08( 7.57%) 0.0069 0.9612 -0.0180 -0.2663 0.0689 0.0000 236. (0.00015) RY ( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0001 0.0000 -1.0000 237. (0.00014) RY ( 3) H 11 s( 69.44%)p 0.44( 30.56%) -0.0128 0.1731 0.8150 0.5446 -0.0949 0.0002 238. (0.00004) RY ( 4) H 11 s( 0.09%)p99.99( 99.91%) 239. (0.00002) RY ( 5) H 11 s( 38.10%)p 1.62( 61.90%) 240. (0.00102) RY ( 1) H 12 s( 94.18%)p 0.06( 5.82%) 0.0066 0.9703 -0.0164 -0.1671 -0.1740 0.0000 241. (0.00015) RY ( 2) H 12 s( 66.17%)p 0.51( 33.83%) -0.0139 0.1580 0.7978 0.3823 0.4384 0.0001 242. (0.00013) RY ( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0001 1.0000 243. (0.00004) RY ( 4) H 12 s( 0.36%)p99.99( 99.64%) 244. (0.00002) RY ( 5) H 12 s( 39.35%)p 1.54( 60.65%) 245. (0.00142) RY ( 1) H 13 s( 97.66%)p 0.02( 2.34%) 0.0049 0.9881 -0.0121 0.0826 -0.1289 0.0000 246. (0.00026) RY ( 2) H 13 s( 69.61%)p 0.44( 30.39%) -0.0128 0.0899 0.8294 -0.1107 0.5401 0.0001 247. (0.00014) RY ( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 248. (0.00005) RY ( 4) H 13 s( 0.29%)p99.99( 99.71%) 249. (0.00003) RY ( 5) H 13 s( 32.51%)p 2.08( 67.49%) 250. (0.00034) RY ( 1) H 14 s( 99.31%)p 0.01( 0.69%) 0.0025 0.9965 0.0025 0.0488 -0.0671 0.0000 251. (0.00006) RY ( 2) H 14 s( 0.00%)p 1.00(100.00%) 252. (0.00006) RY ( 3) H 14 s( 7.37%)p12.57( 92.63%) 253. (0.00002) RY ( 4) H 14 s( 92.23%)p 0.08( 7.77%) 254. (0.00000) RY ( 5) H 14 s( 1.15%)p85.95( 98.85%) 255. (0.00146) RY ( 1) H 15 s( 99.41%)p 0.01( 0.59%) 0.0034 0.9970 0.0003 0.0459 0.0240 0.0566 256. (0.00010) RY ( 2) H 15 s( 33.93%)p 1.95( 66.07%) 257. (0.00007) RY ( 3) H 15 s( 8.52%)p10.73( 91.48%) 258. (0.00004) RY ( 4) H 15 s( 29.11%)p 2.43( 70.89%) 259. (0.00002) RY ( 5) H 15 s( 29.08%)p 2.44( 70.92%) 260. (0.00146) RY ( 1) H 16 s( 99.41%)p 0.01( 0.59%) 0.0034 0.9971 0.0003 0.0459 0.0239 -0.0565 261. (0.00010) RY ( 2) H 16 s( 33.94%)p 1.95( 66.06%) 262. (0.00007) RY ( 3) H 16 s( 8.52%)p10.74( 91.48%) 263. (0.00004) RY ( 4) H 16 s( 29.10%)p 2.44( 70.90%) 264. (0.00002) RY ( 5) H 16 s( 29.08%)p 2.44( 70.92%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 9. LP ( 1) O 2 -- -- 90.0 284.7 -- -- -- -- 10. LP ( 2) O 2 -- -- 179.4 113.2 -- -- -- -- 11. BD ( 1) C 1- O 2 90.0 224.6 90.0 223.4 1.2 -- -- -- 13. BD ( 1) C 1- H 15 144.7 95.4 145.6 98.1 1.8 -- -- -- 14. BD ( 1) C 1- H 16 35.3 95.4 34.4 98.2 1.8 -- -- -- 15. BD ( 1) O 2- C 3 90.0 163.0 90.0 160.9 2.1 90.0 344.5 1.5 16. BD ( 1) C 3- C 4 90.0 227.3 90.0 230.3 3.0 90.0 45.5 1.7 17. BD ( 1) C 3- C 8 90.0 107.5 90.0 103.6 3.8 90.0 290.0 2.5 18. BD ( 2) C 3- C 8 90.0 107.5 1.3 127.0 88.8 1.0 264.1 89.1 19. BD ( 1) C 4- C 5 90.0 167.3 90.0 169.5 2.2 90.0 345.3 2.1 20. BD ( 2) C 4- C 5 90.0 167.3 1.1 144.2 89.0 1.3 4.5 88.8 22. BD ( 1) C 5- C 6 90.0 107.9 90.0 110.4 2.5 90.0 285.3 2.6 24. BD ( 1) C 6- C 7 90.0 47.1 90.0 49.6 2.6 90.0 224.7 2.4 25. BD ( 2) C 6- C 7 90.0 47.1 178.9 25.0 89.0 178.8 244.1 88.8 27. BD ( 1) C 7- C 8 90.0 348.0 90.0 350.0 2.0 90.0 166.4 1.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 9. LP ( 1) O 2 31. BD*( 1) C 1- H 14 2.97 0.87 0.046 9. LP ( 1) O 2 32. BD*( 1) C 1- H 15 0.77 0.86 0.023 9. LP ( 1) O 2 33. BD*( 1) C 1- H 16 0.77 0.86 0.023 9. LP ( 1) O 2 35. BD*( 1) C 3- C 4 0.98 1.05 0.029 9. LP ( 1) O 2 36. BD*( 1) C 3- C 8 6.61 1.05 0.074 9. LP ( 1) O 2 49. RY ( 1) C 1 1.85 2.00 0.054 9. LP ( 1) O 2 93. RY ( 1) C 3 2.07 1.86 0.055 10. LP ( 2) O 2 32. BD*( 1) C 1- H 15 6.08 0.69 0.058 10. LP ( 2) O 2 33. BD*( 1) C 1- H 16 6.08 0.69 0.058 10. LP ( 2) O 2 37. BD*( 2) C 3- C 8 33.65 0.34 0.096 10. LP ( 2) O 2 51. RY ( 3) C 1 1.31 1.87 0.044 10. LP ( 2) O 2 96. RY ( 4) C 3 1.33 2.07 0.047 10. LP ( 2) O 2 99. RY ( 7) C 3 0.90 1.47 0.032 11. BD ( 1) C 1- O 2 35. BD*( 1) C 3- C 4 2.38 1.30 0.050 11. BD ( 1) C 1- O 2 94. RY ( 2) C 3 2.18 2.31 0.063 12. BD ( 1) C 1- H 14 34. BD*( 1) O 2- C 3 2.81 0.87 0.044 12. BD ( 1) C 1- H 14 73. RY ( 3) O 2 0.52 1.87 0.028 13. BD ( 1) C 1- H 15 72. RY ( 2) O 2 0.70 1.12 0.025 14. BD ( 1) C 1- H 16 72. RY ( 2) O 2 0.70 1.12 0.025 15. BD ( 1) O 2- C 3 38. BD*( 1) C 4- C 5 1.08 1.38 0.035 15. BD ( 1) O 2- C 3 46. BD*( 1) C 7- C 8 0.86 1.37 0.031 15. BD ( 1) O 2- C 3 50. RY ( 2) C 1 1.21 1.76 0.041 15. BD ( 1) O 2- C 3 115. RY ( 1) C 4 0.84 2.19 0.038 16. BD ( 1) C 3- C 4 30. BD*( 1) C 1- O 2 2.73 0.88 0.044 16. BD ( 1) C 3- C 4 36. BD*( 1) C 3- C 8 2.62 1.16 0.049 16. BD ( 1) C 3- C 4 38. BD*( 1) C 4- C 5 1.92 1.19 0.043 16. BD ( 1) C 3- C 4 40. BD*( 1) C 4- H 13 0.82 1.04 0.026 16. BD ( 1) C 3- C 4 42. BD*( 1) C 5- H 12 2.08 1.04 0.041 16. BD ( 1) C 3- C 4 48. BD*( 1) C 8- H 9 2.29 1.04 0.043 16. BD ( 1) C 3- C 4 71. RY ( 1) O 2 1.14 1.33 0.035 16. BD ( 1) C 3- C 4 137. RY ( 1) C 5 1.30 1.98 0.045 16. BD ( 1) C 3- C 4 138. RY ( 2) C 5 0.98 1.95 0.039 16. BD ( 1) C 3- C 4 203. RY ( 1) C 8 1.01 1.96 0.040 17. BD ( 1) C 3- C 8 35. BD*( 1) C 3- C 4 2.74 1.17 0.051 17. BD ( 1) C 3- C 8 40. BD*( 1) C 4- H 13 1.82 1.04 0.039 17. BD ( 1) C 3- C 8 46. BD*( 1) C 7- C 8 2.16 1.18 0.045 17. BD ( 1) C 3- C 8 47. BD*( 1) C 7- H 10 1.97 1.04 0.040 17. BD ( 1) C 3- C 8 48. BD*( 1) C 8- H 9 0.89 1.05 0.027 17. BD ( 1) C 3- C 8 50. RY ( 2) C 1 0.54 1.57 0.026 17. BD ( 1) C 3- C 8 71. RY ( 1) O 2 0.76 1.34 0.028 17. BD ( 1) C 3- C 8 115. RY ( 1) C 4 1.53 2.01 0.050 17. BD ( 1) C 3- C 8 181. RY ( 1) C 7 1.41 1.96 0.047 17. BD ( 1) C 3- C 8 182. RY ( 2) C 7 0.94 1.93 0.038 18. BD ( 2) C 3- C 8 37. BD*( 2) C 3- C 8 0.52 0.28 0.011 18. BD ( 2) C 3- C 8 39. BD*( 2) C 4- C 5 16.72 0.29 0.063 18. BD ( 2) C 3- C 8 44. BD*( 2) C 6- C 7 22.16 0.29 0.072 18. BD ( 2) C 3- C 8 72. RY ( 2) O 2 0.99 0.87 0.026 18. BD ( 2) C 3- C 8 117. RY ( 3) C 4 1.79 0.70 0.032 18. BD ( 2) C 3- C 8 183. RY ( 3) C 7 1.68 0.73 0.031 19. BD ( 1) C 4- C 5 34. BD*( 1) O 2- C 3 3.01 0.96 0.048 19. BD ( 1) C 4- C 5 35. BD*( 1) C 3- C 4 1.90 1.16 0.042 19. BD ( 1) C 4- C 5 40. BD*( 1) C 4- H 13 1.08 1.03 0.030 19. BD ( 1) C 4- C 5 41. BD*( 1) C 5- C 6 1.95 1.17 0.043 19. BD ( 1) C 4- C 5 42. BD*( 1) C 5- H 12 0.73 1.03 0.024 19. BD ( 1) C 4- C 5 45. BD*( 1) C 6- H 11 2.16 1.03 0.042 19. BD ( 1) C 4- C 5 93. RY ( 1) C 3 1.54 1.97 0.049 19. BD ( 1) C 4- C 5 94. RY ( 2) C 3 0.55 2.17 0.031 19. BD ( 1) C 4- C 5 159. RY ( 1) C 6 1.29 1.99 0.045 19. BD ( 1) C 4- C 5 160. RY ( 2) C 6 1.01 1.97 0.040 20. BD ( 2) C 4- C 5 37. BD*( 2) C 3- C 8 23.00 0.28 0.071 20. BD ( 2) C 4- C 5 44. BD*( 2) C 6- C 7 17.81 0.29 0.064 20. BD ( 2) C 4- C 5 99. RY ( 7) C 3 0.55 1.41 0.025 20. BD ( 2) C 4- C 5 161. RY ( 3) C 6 1.37 0.65 0.027 21. BD ( 1) C 4- H 13 34. BD*( 1) O 2- C 3 1.74 0.84 0.034 21. BD ( 1) C 4- H 13 36. BD*( 1) C 3- C 8 3.81 1.04 0.056 21. BD ( 1) C 4- H 13 38. BD*( 1) C 4- C 5 0.55 1.07 0.022 21. BD ( 1) C 4- H 13 41. BD*( 1) C 5- C 6 3.32 1.05 0.053 21. BD ( 1) C 4- H 13 42. BD*( 1) C 5- H 12 0.73 0.92 0.023 21. BD ( 1) C 4- H 13 93. RY ( 1) C 3 0.68 1.86 0.032 21. BD ( 1) C 4- H 13 101. RY ( 9) C 3 0.52 3.50 0.038 21. BD ( 1) C 4- H 13 137. RY ( 1) C 5 1.16 1.86 0.041 22. BD ( 1) C 5- C 6 38. BD*( 1) C 4- C 5 1.88 1.17 0.042 22. BD ( 1) C 5- C 6 40. BD*( 1) C 4- H 13 2.32 1.02 0.043 22. BD ( 1) C 5- C 6 42. BD*( 1) C 5- H 12 0.77 1.02 0.025 22. BD ( 1) C 5- C 6 43. BD*( 1) C 6- C 7 1.94 1.17 0.043 22. BD ( 1) C 5- C 6 45. BD*( 1) C 6- H 11 0.82 1.03 0.026 22. BD ( 1) C 5- C 6 47. BD*( 1) C 7- H 10 2.36 1.02 0.044 22. BD ( 1) C 5- C 6 115. RY ( 1) C 4 1.02 1.98 0.040 22. BD ( 1) C 5- C 6 116. RY ( 2) C 4 1.60 1.73 0.047 22. BD ( 1) C 5- C 6 181. RY ( 1) C 7 1.28 1.93 0.044 22. BD ( 1) C 5- C 6 182. RY ( 2) C 7 1.07 1.91 0.040 23. BD ( 1) C 5- H 12 35. BD*( 1) C 3- C 4 3.30 1.04 0.052 23. BD ( 1) C 5- H 12 40. BD*( 1) C 4- H 13 0.73 0.92 0.023 23. BD ( 1) C 5- H 12 43. BD*( 1) C 6- C 7 3.19 1.07 0.052 23. BD ( 1) C 5- H 12 45. BD*( 1) C 6- H 11 0.70 0.92 0.023 23. BD ( 1) C 5- H 12 115. RY ( 1) C 4 1.22 1.88 0.043 23. BD ( 1) C 5- H 12 159. RY ( 1) C 6 1.23 1.87 0.043 24. BD ( 1) C 6- C 7 41. BD*( 1) C 5- C 6 1.95 1.17 0.043 24. BD ( 1) C 6- C 7 42. BD*( 1) C 5- H 12 2.26 1.03 0.043 24. BD ( 1) C 6- C 7 45. BD*( 1) C 6- H 11 0.88 1.03 0.027 24. BD ( 1) C 6- C 7 46. BD*( 1) C 7- C 8 1.93 1.17 0.042 24. BD ( 1) C 6- C 7 47. BD*( 1) C 7- H 10 0.82 1.03 0.026 24. BD ( 1) C 6- C 7 48. BD*( 1) C 8- H 9 2.17 1.03 0.042 24. BD ( 1) C 6- C 7 137. RY ( 1) C 5 1.40 1.97 0.047 24. BD ( 1) C 6- C 7 138. RY ( 2) C 5 0.95 1.94 0.038 24. BD ( 1) C 6- C 7 203. RY ( 1) C 8 1.62 1.95 0.050 24. BD ( 1) C 6- C 7 205. RY ( 3) C 8 0.91 2.29 0.041 25. BD ( 2) C 6- C 7 37. BD*( 2) C 3- C 8 17.85 0.27 0.062 25. BD ( 2) C 6- C 7 39. BD*( 2) C 4- C 5 21.77 0.28 0.070 25. BD ( 2) C 6- C 7 139. RY ( 3) C 5 1.74 0.71 0.031 25. BD ( 2) C 6- C 7 204. RY ( 2) C 8 1.77 0.61 0.029 26. BD ( 1) C 6- H 11 38. BD*( 1) C 4- C 5 3.22 1.07 0.052 26. BD ( 1) C 6- H 11 42. BD*( 1) C 5- H 12 0.67 0.92 0.022 26. BD ( 1) C 6- H 11 46. BD*( 1) C 7- C 8 3.48 1.05 0.054 26. BD ( 1) C 6- H 11 47. BD*( 1) C 7- H 10 0.71 0.91 0.023 26. BD ( 1) C 6- H 11 137. RY ( 1) C 5 1.23 1.86 0.043 26. BD ( 1) C 6- H 11 181. RY ( 1) C 7 1.28 1.83 0.043 27. BD ( 1) C 7- C 8 34. BD*( 1) O 2- C 3 4.10 0.96 0.056 27. BD ( 1) C 7- C 8 36. BD*( 1) C 3- C 8 2.26 1.15 0.046 27. BD ( 1) C 7- C 8 43. BD*( 1) C 6- C 7 2.02 1.18 0.043 27. BD ( 1) C 7- C 8 45. BD*( 1) C 6- H 11 2.20 1.03 0.043 27. BD ( 1) C 7- C 8 47. BD*( 1) C 7- H 10 0.69 1.03 0.024 27. BD ( 1) C 7- C 8 48. BD*( 1) C 8- H 9 1.07 1.03 0.030 27. BD ( 1) C 7- C 8 94. RY ( 2) C 3 1.71 2.16 0.054 27. BD ( 1) C 7- C 8 159. RY ( 1) C 6 1.40 1.98 0.047 27. BD ( 1) C 7- C 8 160. RY ( 2) C 6 1.09 1.97 0.041 27. BD ( 1) C 7- C 8 225. RY ( 1) H 9 0.50 1.34 0.023 27. BD ( 1) C 7- C 8 230. RY ( 1) H 10 0.51 1.45 0.024 28. BD ( 1) C 7- H 10 36. BD*( 1) C 3- C 8 3.37 1.05 0.053 28. BD ( 1) C 7- H 10 41. BD*( 1) C 5- C 6 3.31 1.06 0.053 28. BD ( 1) C 7- H 10 45. BD*( 1) C 6- H 11 0.74 0.92 0.023 28. BD ( 1) C 7- H 10 48. BD*( 1) C 8- H 9 0.73 0.92 0.023 28. BD ( 1) C 7- H 10 159. RY ( 1) C 6 1.28 1.87 0.044 28. BD ( 1) C 7- H 10 203. RY ( 1) C 8 1.14 1.84 0.041 29. BD ( 1) C 8- H 9 34. BD*( 1) O 2- C 3 1.18 0.85 0.028 29. BD ( 1) C 8- H 9 35. BD*( 1) C 3- C 4 3.43 1.05 0.054 29. BD ( 1) C 8- H 9 43. BD*( 1) C 6- C 7 3.25 1.08 0.053 29. BD ( 1) C 8- H 9 46. BD*( 1) C 7- C 8 0.54 1.06 0.021 29. BD ( 1) C 8- H 9 47. BD*( 1) C 7- H 10 0.67 0.92 0.022 29. BD ( 1) C 8- H 9 93. RY ( 1) C 3 1.20 1.87 0.042 29. BD ( 1) C 8- H 9 181. RY ( 1) C 7 1.26 1.84 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22700 2. CR ( 1) O 2 1.99999 -19.15773 3. CR ( 1) C 3 1.99999 -10.23507 4. CR ( 1) C 4 1.99999 -10.16951 5. CR ( 1) C 5 1.99999 -10.17513 6. CR ( 1) C 6 1.99999 -10.16738 7. CR ( 1) C 7 1.99999 -10.17642 8. CR ( 1) C 8 1.99999 -10.17354 9. LP ( 1) O 2 1.96377 -0.48505 36(v),31(v),93(v),49(v) 35(v),33(v),32(v) 10. LP ( 2) O 2 1.84695 -0.31657 37(v),32(v),33(v),96(v) 51(v),99(v) 11. BD ( 1) C 1- O 2 1.99254 -0.73601 35(v),94(v) 12. BD ( 1) C 1- H 14 1.99174 -0.50155 34(v),73(v) 13. BD ( 1) C 1- H 15 1.99468 -0.50447 72(v) 14. BD ( 1) C 1- H 16 1.99468 -0.50447 72(v) 15. BD ( 1) O 2- C 3 1.99175 -0.79455 50(v),38(v),46(v),115(v) 16. BD ( 1) C 3- C 4 1.97306 -0.59926 30(v),36(g),48(v),42(v) 38(g),137(v),71(v),203(v) 138(v),40(g) 17. BD ( 1) C 3- C 8 1.97849 -0.60865 35(g),46(g),47(v),40(v) 115(v),181(v),182(v),48(g) 71(v),50(r) 18. BD ( 2) C 3- C 8 1.66579 -0.25912 44(v),39(v),117(v),183(v) 72(v),37(g) 19. BD ( 1) C 4- C 5 1.97680 -0.59233 34(v),45(v),41(g),35(g) 93(v),159(v),40(g),160(v) 42(g),94(v) 20. BD ( 2) C 4- C 5 1.70457 -0.25067 37(v),44(v),161(v),99(v) 21. BD ( 1) C 4- H 13 1.97797 -0.47798 36(v),41(v),34(v),137(v) 42(v),93(v),38(g),101(v) 22. BD ( 1) C 5- C 6 1.97879 -0.58558 47(v),40(v),43(g),38(g) 116(v),181(v),182(v),115(v) 45(g),42(g) 23. BD ( 1) C 5- H 12 1.98060 -0.47963 35(v),43(v),159(v),115(v) 40(v),45(v) 24. BD ( 1) C 6- C 7 1.97927 -0.58969 42(v),48(v),41(g),46(g) 203(v),137(v),138(v),205(v) 45(g),47(g) 25. BD ( 2) C 6- C 7 1.69086 -0.24842 39(v),37(v),204(v),139(v) 26. BD ( 1) C 6- H 11 1.98070 -0.47701 46(v),38(v),181(v),137(v) 47(v),42(v) 27. BD ( 1) C 7- C 8 1.97509 -0.58991 34(v),36(g),45(v),43(g) 94(v),159(v),160(v),48(g) 47(g),230(v),225(v) 28. BD ( 1) C 7- H 10 1.98056 -0.48044 36(v),41(v),159(v),203(v) 45(v),48(v) 29. BD ( 1) C 8- H 9 1.97725 -0.48862 35(v),43(v),181(v),93(v) 34(v),47(v),46(g) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- O 2 0.00862 0.28132 31. BD*( 1) C 1- H 14 0.00915 0.38978 32. BD*( 1) C 1- H 15 0.01952 0.37147 33. BD*( 1) C 1- H 16 0.01952 0.37147 34. BD*( 1) O 2- C 3 0.03005 0.36588 35. BD*( 1) C 3- C 4 0.02236 0.56276 36. BD*( 1) C 3- C 8 0.02849 0.56487 37. BD*( 2) C 3- C 8 0.38858 0.02560 38. BD*( 1) C 4- C 5 0.01285 0.58914 39. BD*( 2) C 4- C 5 0.32142 0.03487 40. BD*( 1) C 4- H 13 0.01324 0.43622 41. BD*( 1) C 5- C 6 0.01546 0.57632 42. BD*( 1) C 5- H 12 0.01376 0.43861 43. BD*( 1) C 6- C 7 0.01503 0.58666 44. BD*( 2) C 6- C 7 0.33634 0.03470 45. BD*( 1) C 6- H 11 0.01402 0.44139 46. BD*( 1) C 7- C 8 0.01408 0.57630 47. BD*( 1) C 7- H 10 0.01399 0.43562 48. BD*( 1) C 8- H 9 0.01410 0.43670 49. RY ( 1) C 1 0.00238 1.51023 50. RY ( 2) C 1 0.00143 0.96312 51. RY ( 3) C 1 0.00131 1.54872 52. RY ( 4) C 1 0.00025 0.71620 53. RY ( 5) C 1 0.00024 2.77527 54. RY ( 6) C 1 0.00013 1.90336 55. RY ( 7) C 1 0.00002 1.88644 56. RY ( 8) C 1 0.00002 2.48534 57. RY ( 9) C 1 0.00001 3.73781 58. RY (10) C 1 0.00001 5.31845 59. RY (11) C 1 0.00000 3.30874 60. RY (12) C 1 0.00000 0.74625 61. RY (13) C 1 0.00000 3.19690 62. RY (14) C 1 0.00000 2.91450 63. RY (15) C 1 0.00000 1.34182 64. RY (16) C 1 0.00000 2.73010 65. RY (17) C 1 0.00000 2.41735 66. RY (18) C 1 0.00000 7.28419 67. RY (19) C 1 0.00000 2.20799 68. RY (20) C 1 0.00000 5.30614 69. RY (21) C 1 0.00000 2.46797 70. RY (22) C 1 0.00000 3.32658 71. RY ( 1) O 2 0.00425 0.72757 72. RY ( 2) O 2 0.00383 0.61533 73. RY ( 3) O 2 0.00078 1.37214 74. RY ( 4) O 2 0.00031 0.95851 75. RY ( 5) O 2 0.00025 1.91560 76. RY ( 6) O 2 0.00015 3.18444 77. RY ( 7) O 2 0.00006 2.86281 78. RY ( 8) O 2 0.00006 2.13539 79. RY ( 9) O 2 0.00004 1.76715 80. RY (10) O 2 0.00002 2.69776 81. RY (11) O 2 0.00001 1.32186 82. RY (12) O 2 0.00001 1.84839 83. RY (13) O 2 0.00001 1.80395 84. RY (14) O 2 0.00000 6.79767 85. RY (15) O 2 0.00000 5.01681 86. RY (16) O 2 0.00000 47.19695 87. RY (17) O 2 0.00000 4.89451 88. RY (18) O 2 0.00000 5.24118 89. RY (19) O 2 0.00000 6.72717 90. RY (20) O 2 0.00000 4.95631 91. RY (21) O 2 0.00000 6.43312 92. RY (22) O 2 0.00000 7.97784 93. RY ( 1) C 3 0.00644 1.37846 94. RY ( 2) C 3 0.00385 1.57500 95. RY ( 3) C 3 0.00189 1.77017 96. RY ( 4) C 3 0.00160 1.75207 97. RY ( 5) C 3 0.00064 2.02487 98. RY ( 6) C 3 0.00049 2.49721 99. RY ( 7) C 3 0.00038 1.15628 100. RY ( 8) C 3 0.00034 3.62016 101. RY ( 9) C 3 0.00021 3.02027 102. RY (10) C 3 0.00015 2.41188 103. RY (11) C 3 0.00009 1.24186 104. RY (12) C 3 0.00008 2.83140 105. RY (13) C 3 0.00002 2.55839 106. RY (14) C 3 0.00002 2.75679 107. RY (15) C 3 0.00001 1.90774 108. RY (16) C 3 0.00000 2.61620 109. RY (17) C 3 0.00000 11.45400 110. RY (18) C 3 0.00000 4.01434 111. RY (19) C 3 0.00000 2.39828 112. RY (20) C 3 0.00000 2.11136 113. RY (21) C 3 0.00000 2.23949 114. RY (22) C 3 0.00000 5.73858 115. RY ( 1) C 4 0.00585 1.39737 116. RY ( 2) C 4 0.00228 1.14521 117. RY ( 3) C 4 0.00104 0.44330 118. RY ( 4) C 4 0.00065 2.17507 119. RY ( 5) C 4 0.00041 2.35432 120. RY ( 6) C 4 0.00032 1.54924 121. RY ( 7) C 4 0.00020 3.39810 122. RY ( 8) C 4 0.00014 1.01144 123. RY ( 9) C 4 0.00007 3.06080 124. RY (10) C 4 0.00003 1.60531 125. RY (11) C 4 0.00002 2.22669 126. RY (12) C 4 0.00002 4.42560 127. RY (13) C 4 0.00001 1.43255 128. RY (14) C 4 0.00000 1.19570 129. RY (15) C 4 0.00000 3.07718 130. RY (16) C 4 0.00000 3.62150 131. RY (17) C 4 0.00000 10.06957 132. RY (18) C 4 0.00000 3.14406 133. RY (19) C 4 0.00000 9.39173 134. RY (20) C 4 0.00000 2.08070 135. RY (21) C 4 0.00000 3.27567 136. RY (22) C 4 0.00000 2.20243 137. RY ( 1) C 5 0.00558 1.38213 138. RY ( 2) C 5 0.00168 1.35125 139. RY ( 3) C 5 0.00087 0.45835 140. RY ( 4) C 5 0.00057 2.17784 141. RY ( 5) C 5 0.00047 2.08251 142. RY ( 6) C 5 0.00026 2.58068 143. RY ( 7) C 5 0.00008 2.51608 144. RY ( 8) C 5 0.00005 1.48191 145. RY ( 9) C 5 0.00005 1.60042 146. RY (10) C 5 0.00003 1.57765 147. RY (11) C 5 0.00002 3.35865 148. RY (12) C 5 0.00001 2.59317 149. RY (13) C 5 0.00000 6.47636 150. RY (14) C 5 0.00000 3.49043 151. RY (15) C 5 0.00000 2.25600 152. RY (16) C 5 0.00000 3.04170 153. RY (17) C 5 0.00000 3.88879 154. RY (18) C 5 0.00000 8.08313 155. RY (19) C 5 0.00000 2.50150 156. RY (20) C 5 0.00000 2.89939 157. RY (21) C 5 0.00000 6.09989 158. RY (22) C 5 0.00000 0.73549 159. RY ( 1) C 6 0.00559 1.39411 160. RY ( 2) C 6 0.00172 1.38048 161. RY ( 3) C 6 0.00152 0.39520 162. RY ( 4) C 6 0.00042 2.19596 163. RY ( 5) C 6 0.00037 2.66092 164. RY ( 6) C 6 0.00027 2.14361 165. RY ( 7) C 6 0.00009 3.53469 166. RY ( 8) C 6 0.00004 2.49436 167. RY ( 9) C 6 0.00003 2.03925 168. RY (10) C 6 0.00001 2.69353 169. RY (11) C 6 0.00001 2.60716 170. RY (12) C 6 0.00001 3.76939 171. RY (13) C 6 0.00000 0.81111 172. RY (14) C 6 0.00000 1.63039 173. RY (15) C 6 0.00000 2.79024 174. RY (16) C 6 0.00000 0.68837 175. RY (17) C 6 0.00000 3.36872 176. RY (18) C 6 0.00000 1.78144 177. RY (19) C 6 0.00000 3.00935 178. RY (20) C 6 0.00000 3.39508 179. RY (21) C 6 0.00000 13.95995 180. RY (22) C 6 0.00000 4.64940 181. RY ( 1) C 7 0.00587 1.34922 182. RY ( 2) C 7 0.00177 1.31955 183. RY ( 3) C 7 0.00100 0.46838 184. RY ( 4) C 7 0.00050 2.49693 185. RY ( 5) C 7 0.00049 2.01367 186. RY ( 6) C 7 0.00021 3.15087 187. RY ( 7) C 7 0.00010 2.50896 188. RY ( 8) C 7 0.00004 2.41998 189. RY ( 9) C 7 0.00003 2.16432 190. RY (10) C 7 0.00003 1.09797 191. RY (11) C 7 0.00002 1.77692 192. RY (12) C 7 0.00001 2.82559 193. RY (13) C 7 0.00001 5.02849 194. RY (14) C 7 0.00000 2.69609 195. RY (15) C 7 0.00000 3.02240 196. RY (16) C 7 0.00000 1.21559 197. RY (17) C 7 0.00000 12.55809 198. RY (18) C 7 0.00000 3.90502 199. RY (19) C 7 0.00000 1.64339 200. RY (20) C 7 0.00000 3.34264 201. RY (21) C 7 0.00000 2.24637 202. RY (22) C 7 0.00000 3.27584 203. RY ( 1) C 8 0.00454 1.36165 204. RY ( 2) C 8 0.00150 0.36290 205. RY ( 3) C 8 0.00127 1.70314 206. RY ( 4) C 8 0.00064 1.32450 207. RY ( 5) C 8 0.00052 1.99174 208. RY ( 6) C 8 0.00028 1.09532 209. RY ( 7) C 8 0.00016 2.18767 210. RY ( 8) C 8 0.00013 2.08635 211. RY ( 9) C 8 0.00012 0.98333 212. RY (10) C 8 0.00004 4.00320 213. RY (11) C 8 0.00003 2.16333 214. RY (12) C 8 0.00002 2.12240 215. RY (13) C 8 0.00001 2.52843 216. RY (14) C 8 0.00001 2.45895 217. RY (15) C 8 0.00001 3.55671 218. RY (16) C 8 0.00000 8.54961 219. RY (17) C 8 0.00000 4.29294 220. RY (18) C 8 0.00000 5.42754 221. RY (19) C 8 0.00000 3.33993 222. RY (20) C 8 0.00000 1.97769 223. RY (21) C 8 0.00000 1.45171 224. RY (22) C 8 0.00000 9.81421 225. RY ( 1) H 9 0.00103 0.75078 226. RY ( 2) H 9 0.00024 2.66318 227. RY ( 3) H 9 0.00020 1.81793 228. RY ( 4) H 9 0.00005 2.22195 229. RY ( 5) H 9 0.00004 2.26043 230. RY ( 1) H 10 0.00124 0.85912 231. RY ( 2) H 10 0.00015 2.52301 232. RY ( 3) H 10 0.00014 1.80379 233. RY ( 4) H 10 0.00004 2.20053 234. RY ( 5) H 10 0.00002 2.25150 235. RY ( 1) H 11 0.00098 0.96544 236. RY ( 2) H 11 0.00015 1.81380 237. RY ( 3) H 11 0.00014 2.41632 238. RY ( 4) H 11 0.00004 2.20703 239. RY ( 5) H 11 0.00002 2.26495 240. RY ( 1) H 12 0.00102 0.93087 241. RY ( 2) H 12 0.00015 2.47940 242. RY ( 3) H 12 0.00013 1.80708 243. RY ( 4) H 12 0.00004 2.20376 244. RY ( 5) H 12 0.00002 2.26939 245. RY ( 1) H 13 0.00142 0.73538 246. RY ( 2) H 13 0.00026 2.65773 247. RY ( 3) H 13 0.00014 1.82187 248. RY ( 4) H 13 0.00005 2.21909 249. RY ( 5) H 13 0.00003 2.26747 250. RY ( 1) H 14 0.00034 0.54385 251. RY ( 2) H 14 0.00006 1.83589 252. RY ( 3) H 14 0.00006 2.27008 253. RY ( 4) H 14 0.00002 2.40404 254. RY ( 5) H 14 0.00000 2.20422 255. RY ( 1) H 15 0.00146 0.46571 256. RY ( 2) H 15 0.00010 2.10284 257. RY ( 3) H 15 0.00007 2.27004 258. RY ( 4) H 15 0.00004 2.21748 259. RY ( 5) H 15 0.00002 2.25204 260. RY ( 1) H 16 0.00146 0.46570 261. RY ( 2) H 16 0.00010 2.10290 262. RY ( 3) H 16 0.00007 2.26993 263. RY ( 4) H 16 0.00004 2.21752 264. RY ( 5) H 16 0.00002 2.25206 ------------------------------- Total Lewis 56.59579 ( 97.5789%) Valence non-Lewis 1.31057 ( 2.2596%) Rydberg non-Lewis 0.09364 ( 0.1614%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3808326 words of 99778352 available 38 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 38 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=1.40421, f(w)=0.97169 converged after 94 iterations Reference 2: rho*=1.49901, f(w)=0.97399 converged after 89 iterations Multi-ref( 2): D(W)=0.03924, F(W)=0.31622 converged after 208 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.51580 1.40421 0.05140 0.97169 0.98057 0.98057 2 0.48420 1.49901 0.05602 0.97399 0.98214 0.98214 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 8. C 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 35.57 2* 32.50 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8 3 3.81 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 6 4 (2) 3.52 O 2- C 3, ( C 3- C 8), ( O 2), C 8 5 2.79 O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), C 4 6 2.21 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 8 7 1.75 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 8 1.73 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 9 1.49 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5 10 0.52 C 1- O 2, ( C 1- H 15), ( O 2), H 15 11 0.52 C 1- O 2, ( C 1- H 16), ( O 2), H 16 12 0.52 O 2- C 3, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), C 8 13 0.49 C 1- O 2, ( C 1- H 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 15 14 0.49 C 1- O 2, ( C 1- H 16), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 16 15 0.33 ( O 2- C 3), C 3- C 4, ( C 4- H 13), O 2 16 0.31 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, O 2 17 0.31 C 1- O 2, ( C 1- H 14), ( O 2), H 14 18 0.29 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 8 19 0.29 C 1- O 2, ( C 1- H 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 14 20 0.28 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 21 0.28 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 1 22 0.27 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 8 23 0.27 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 1 24 0.26 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), C 5 25 0.24 C 5- C 6, ( C 5- H 12), ( C 6- C 7), H 12 26 0.24 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 27 0.23 ( C 3- C 8), C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7- C 8, C 3 28 0.22 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, H 12 29 0.22 ( O 2- C 3), C 3- C 8, ( C 8- H 9), O 2 30 0.22 ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 31 0.22 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 32 0.22 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 33 0.21 C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 34 0.21 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), O 2 35 0.21 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), H 10 36 0.20 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), H 10 37 0.20 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 38 0.20 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, H 11 39 0.19 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 40 0.19 ( C 7- C 8), ( C 8- H 9), C 8, H 9 41 0.18 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7 42 0.18 ( C 3- C 4), C 4- C 5, ( C 5- H 12), H 12 43 0.17 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 8- H 9), C 8, H 9 44 0.17 ( C 3- C 8), C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7- C 8, H 12 45 0.16 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 46 0.16 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5 47 0.15 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 4 48 0.14 ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 4 49 0.14 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, C 4 50 0.14 C 4- C 5, ( C 4- H 13), ( C 5- C 6), H 13 51 0.14 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 5 52 0.14 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 53 0.14 C 1- O 2, ( C 1- H 14), ( O 2- C 3), C 3 54 0.14 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 55 0.14 C 3- C 4, ( C 3- C 8), ( C 4- H 13), ( C 6- C 7), C 7- C 8, H 13 56 0.14 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), C 6 57 0.14 C 3- C 4, ( C 3- C 8), ( C 4- H 13), H 13 58 0.13 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), C 3 59 0.13 ( C 4- C 5), ( C 4- H 13), C 4, H 13 60 0.13 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4 61 0.13 C 1- O 2, ( C 1- H 14), ( O 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 3 62 0.13 ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 63 0.13 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, H 13 64 0.13 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), H 9 65 0.12 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4, H 13 66 0.12 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4 67 0.11 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 68 0.10 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 69 0.10 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 70-101 1.71 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0055 1.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.3957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0210 1.9190 1.0570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6253 --- 0.6327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3957 --- 0.4243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0570 0.0138 1.4252 0.0000 0.0000 0.0000 1.4545 0.0000 c 0.0000 0.6327 --- 1.3576 0.0000 0.0000 0.0000 1.3867 0.0000 i 0.0000 0.4243 --- 0.0676 0.0000 0.0000 0.0000 0.0677 0.0000 4. C t 0.0000 0.0000 1.4252 0.0603 1.4971 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3576 --- 1.4422 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0676 --- 0.0549 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4971 0.0268 1.4580 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4422 --- 1.4065 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0549 --- 0.0515 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4580 0.0470 1.5019 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4065 --- 1.4363 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0515 --- 0.0656 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.5019 0.0261 1.4577 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4363 --- 1.3906 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0656 --- 0.0672 0.0000 8. C t 0.0000 0.0000 1.4545 0.0000 0.0000 0.0000 1.4577 0.0765 0.9816 c 0.0000 0.0000 1.3867 0.0000 0.0000 0.0000 1.3906 --- 0.7733 i 0.0000 0.0000 0.0677 0.0000 0.0000 0.0000 0.0672 --- 0.2083 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9816 0.0084 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7733 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2083 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7805 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2029 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7784 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2046 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7794 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2041 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7676 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2147 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9913 0.9899 0.9899 c 0.0000 0.0000 0.0000 0.0000 0.7989 0.8101 0.8101 i 0.0000 0.0000 0.0000 0.0000 0.1924 0.1798 0.1798 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9823 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7676 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2147 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7794 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2041 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7784 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2046 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0081 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0080 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0060 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9920 3.0444 0.9476 2. O 2.0780 1.2580 0.8200 3. C 3.9367 3.3771 0.5596 4. C 3.9046 3.5675 0.3372 5. C 3.9386 3.6281 0.3106 6. C 3.9430 3.6212 0.3218 7. C 3.9431 3.6074 0.3357 8. C 3.8938 3.5506 0.3432 9. H 0.9816 0.7733 0.2083 10. H 0.9834 0.7805 0.2029 11. H 0.9831 0.7784 0.2046 12. H 0.9835 0.7794 0.2041 13. H 0.9823 0.7676 0.2147 14. H 0.9913 0.7989 0.1924 15. H 0.9899 0.8101 0.1798 16. H 0.9899 0.8101 0.1798 $NRTSTR STR ! Wgt = 35.57% LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END STR ! Wgt = 32.50% LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END $END Maximum scratch memory used by NBO was 4235499 words (32.31 MB) Maximum scratch memory used by G09NBO was 386948 words (2.95 MB) Read Unf file /scratch/webmo-13362/200442/Gau-14079.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Anisole NAtoms= 16 NBasis= 264 NBsUse= 264 ICharg= 0 Multip= 1 NE= 58 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -346.877092467 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C7H8O1\ZDANOVSKAIA\14-Jan -2018\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\Anisole\\0,1\C\O,1,1.419526638\C,2,1.365335256,1,118.39195 58\C,3,1.398084853,2,115.7095121,1,-179.9975435,0\C,4,1.385125273,3,12 0.0330712,2,179.9977055,0\C,5,1.394985815,4,120.5811129,3,0.00069217,0 \C,6,1.387308439,5,119.1558843,4,0.00167004,0\C,3,1.394597215,4,119.80 80687,5,-0.00295191,0\H,8,1.080986337,3,121.0688175,4,-179.9930758,0\H ,7,1.083862715,8,119.0083814,3,179.9993427,0\H,6,1.082827497,5,120.405 5875,4,-179.9984948,0\H,5,1.083759156,6,120.0503903,7,-179.9976789,0\H ,4,1.08294765,5,121.3703865,6,-179.9993212,0\H,1,1.087972933,2,105.900 3697,3,179.9924488,0\H,1,1.094386873,2,111.4129736,3,-61.25602117,0\H, 1,1.094388232,2,111.4152834,3,61.24292607,0\\Version=EM64L-G09RevD.01\ State=1-A\HF=-346.8770925\RMSD=4.245e-09\Dipole=0.0781691,0.0000157,-0 .519268\Quadrupole=-0.0799196,-4.2693364,4.349256,0.0000954,1.3983216, -0.00035\PG=C01 [X(C7H8O1)]\\@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 8 minutes 18.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 14 18:28:33 2018.