Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401954/Gau-9133.inp" -scrdir="/scratch/webmo-13362/401954/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9134. 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 31-Jul-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ---------------------- C8H8O 342 acetophenone ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 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 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51579 B2 1.49929 B3 1.39827 B4 1.39039 B5 1.39059 B6 1.3937 B7 1.39941 B8 1.08241 B9 1.08355 B10 1.08373 B11 1.08344 B12 1.08242 B13 1.21582 B14 1.08769 B15 1.09317 B16 1.09317 A1 119.01259 A2 122.54137 A3 120.46873 A4 119.98965 A5 119.9639 A6 119.02802 A7 118.28995 A8 119.98496 A9 120.05147 A10 120.1092 A11 119.18574 A12 120.59931 A13 108.71276 A14 110.91932 A15 110.91932 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.62248 D14 59.62248 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.515787 3 6 0 1.311152 0.000000 2.242947 4 6 0 2.540604 0.000000 1.576907 5 6 0 3.731335 0.000000 2.294784 6 6 0 3.704746 0.000000 3.685120 7 6 0 2.484242 0.000000 4.357994 8 6 0 1.296937 0.000000 3.642289 9 1 0 0.338645 0.000000 4.145574 10 1 0 2.463126 0.000000 5.441336 11 1 0 4.632900 0.000000 4.244581 12 1 0 4.678805 0.000000 1.769299 13 1 0 2.576483 0.000000 0.495078 14 8 0 -1.048792 0.000000 2.130816 15 1 0 -1.030195 0.000000 -0.348957 16 1 0 0.516374 0.880930 -0.390321 17 1 0 0.516374 -0.880930 -0.390321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515787 0.000000 3 C 2.598063 1.499293 0.000000 4 C 2.990202 2.541339 1.398271 0.000000 5 C 4.380513 3.811784 2.420739 1.390391 0.000000 6 C 5.225443 4.293152 2.794487 2.408275 1.390590 7 C 5.016331 3.774865 2.418588 2.781658 2.410826 8 C 3.866305 2.490795 1.399415 2.410915 2.782456 9 H 4.159383 2.651502 2.136764 3.383293 3.864683 10 H 5.972866 4.634321 3.399521 3.865206 3.392514 11 H 6.283329 5.376809 3.878215 3.390307 2.148145 12 H 5.002163 4.685668 3.400798 2.146839 1.083436 13 H 2.623617 2.771301 2.157801 1.082424 2.138370 14 O 2.374941 1.215823 2.362606 3.631884 4.782939 15 H 1.087691 2.130392 3.492831 4.057038 5.446241 16 H 1.093175 2.162389 2.888219 2.956946 4.280398 17 H 1.093175 2.162389 2.888219 2.956946 4.280398 6 7 8 9 10 6 C 0.000000 7 C 1.393697 0.000000 8 C 2.408190 1.386335 0.000000 9 H 3.397449 2.156086 1.082414 0.000000 10 H 2.150795 1.083548 2.143960 2.488457 0.000000 11 H 1.083727 2.151649 3.389897 4.295396 2.477931 12 H 2.149223 3.393737 3.865892 4.948098 4.288717 13 H 3.383689 3.864018 3.397377 4.281826 4.947557 14 O 5.001199 4.176440 2.790519 2.446269 4.826293 15 H 6.220406 5.874237 4.620129 4.698354 6.762454 16 H 5.248903 5.214887 4.200865 4.624064 6.210806 17 H 5.248903 5.214887 4.200865 4.624064 6.210806 11 12 13 14 15 11 H 0.000000 12 H 2.475708 0.000000 13 H 4.276403 2.458332 0.000000 14 O 6.062147 5.738995 3.977217 0.000000 15 H 7.291861 6.089309 3.704122 2.479843 0.000000 16 H 6.261321 4.771355 2.409153 3.095467 1.780344 17 H 6.261321 4.771355 2.409153 3.095467 1.780344 16 17 16 H 0.000000 17 H 1.761860 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700631 2.175442 0.000000 2 6 0 0.265741 1.686873 0.000000 3 6 0 0.000000 0.211318 0.000000 4 6 0 1.026771 -0.737841 0.000000 5 6 0 0.731005 -2.096410 0.000000 6 6 0 -0.593700 -2.519374 0.000000 7 6 0 -1.624058 -1.580888 0.000000 8 6 0 -1.329242 -0.226263 0.000000 9 1 0 -2.114544 0.518666 0.000000 10 1 0 -2.656389 -1.910083 0.000000 11 1 0 -0.824140 -3.578318 0.000000 12 1 0 1.533834 -2.823939 0.000000 13 1 0 2.062428 -0.423109 0.000000 14 8 0 -0.654513 2.481455 0.000000 15 1 0 1.698911 3.263132 0.000000 16 1 0 2.236559 1.812435 0.880930 17 1 0 2.236559 1.812435 -0.880930 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7082651 1.2159610 0.9209185 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 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 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 **** 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 **** 17 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 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.6721170554 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 3.38D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.011768608 A.U. after 13 cycles NFock= 13 Conv=0.84D-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') (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') (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 -- -19.11437 -10.26655 -10.19388 -10.19294 -10.19217 Alpha occ. eigenvalues -- -10.18933 -10.18745 -10.18627 -10.17758 -1.04875 Alpha occ. eigenvalues -- -0.87602 -0.78463 -0.76526 -0.74051 -0.64114 Alpha occ. eigenvalues -- -0.62108 -0.56468 -0.52282 -0.47966 -0.47062 Alpha occ. eigenvalues -- -0.45909 -0.45292 -0.43944 -0.42700 -0.40164 Alpha occ. eigenvalues -- -0.39128 -0.37205 -0.36438 -0.35910 -0.27413 Alpha occ. eigenvalues -- -0.27060 -0.26094 Alpha virt. eigenvalues -- -0.07001 -0.02777 -0.00476 0.01086 0.02160 Alpha virt. eigenvalues -- 0.02220 0.03669 0.04014 0.04347 0.05132 Alpha virt. eigenvalues -- 0.06600 0.06697 0.06852 0.08240 0.08449 Alpha virt. eigenvalues -- 0.09913 0.10190 0.11284 0.11533 0.13298 Alpha virt. eigenvalues -- 0.13314 0.14214 0.14380 0.15083 0.16177 Alpha virt. eigenvalues -- 0.16327 0.16588 0.16866 0.17926 0.18771 Alpha virt. eigenvalues -- 0.19344 0.19608 0.20794 0.21092 0.21215 Alpha virt. eigenvalues -- 0.21972 0.22297 0.23131 0.23638 0.24321 Alpha virt. eigenvalues -- 0.24876 0.25273 0.26256 0.27813 0.28293 Alpha virt. eigenvalues -- 0.29698 0.29905 0.31175 0.32040 0.32898 Alpha virt. eigenvalues -- 0.33221 0.35456 0.37790 0.40819 0.41410 Alpha virt. eigenvalues -- 0.43824 0.45929 0.45990 0.47602 0.49876 Alpha virt. eigenvalues -- 0.50282 0.50921 0.51810 0.51996 0.52695 Alpha virt. eigenvalues -- 0.52960 0.54609 0.54625 0.55385 0.58441 Alpha virt. eigenvalues -- 0.59321 0.59786 0.60089 0.61878 0.61942 Alpha virt. eigenvalues -- 0.63253 0.64136 0.64537 0.66123 0.67929 Alpha virt. eigenvalues -- 0.68771 0.69293 0.70319 0.71205 0.72079 Alpha virt. eigenvalues -- 0.74196 0.74639 0.75615 0.77009 0.78208 Alpha virt. eigenvalues -- 0.78767 0.80189 0.81403 0.82646 0.82813 Alpha virt. eigenvalues -- 0.83441 0.84625 0.85293 0.85794 0.89980 Alpha virt. eigenvalues -- 0.96864 0.98795 0.99924 0.99948 1.03705 Alpha virt. eigenvalues -- 1.04973 1.07934 1.10869 1.11239 1.13942 Alpha virt. eigenvalues -- 1.14063 1.14938 1.16027 1.16635 1.20240 Alpha virt. eigenvalues -- 1.20873 1.23139 1.24890 1.27727 1.29612 Alpha virt. eigenvalues -- 1.29840 1.31017 1.32148 1.32794 1.33055 Alpha virt. eigenvalues -- 1.33704 1.35360 1.40131 1.44328 1.47558 Alpha virt. eigenvalues -- 1.49241 1.49551 1.53390 1.55650 1.56593 Alpha virt. eigenvalues -- 1.60942 1.62802 1.63220 1.66737 1.69071 Alpha virt. eigenvalues -- 1.70811 1.73141 1.77212 1.78981 1.80733 Alpha virt. eigenvalues -- 1.84061 1.92306 1.93471 1.96907 1.97763 Alpha virt. eigenvalues -- 2.01617 2.04676 2.15958 2.17650 2.21975 Alpha virt. eigenvalues -- 2.23317 2.24336 2.32578 2.33412 2.34746 Alpha virt. eigenvalues -- 2.37436 2.40163 2.48571 2.55871 2.59773 Alpha virt. eigenvalues -- 2.61701 2.63663 2.64646 2.64653 2.66128 Alpha virt. eigenvalues -- 2.71559 2.73725 2.75001 2.76132 2.76907 Alpha virt. eigenvalues -- 2.79806 2.82662 2.82945 2.83156 2.86704 Alpha virt. eigenvalues -- 2.92651 2.94808 2.98202 3.04096 3.05400 Alpha virt. eigenvalues -- 3.09375 3.09805 3.11968 3.12109 3.17138 Alpha virt. eigenvalues -- 3.19398 3.19821 3.26249 3.27482 3.28037 Alpha virt. eigenvalues -- 3.28631 3.30118 3.32442 3.35390 3.35654 Alpha virt. eigenvalues -- 3.36572 3.38654 3.42573 3.44228 3.46246 Alpha virt. eigenvalues -- 3.46474 3.48048 3.53691 3.54352 3.55765 Alpha virt. eigenvalues -- 3.56663 3.59031 3.60517 3.61201 3.63220 Alpha virt. eigenvalues -- 3.64487 3.66375 3.68690 3.72012 3.74424 Alpha virt. eigenvalues -- 3.75161 3.76718 3.80843 3.86198 3.87878 Alpha virt. eigenvalues -- 3.90874 3.92106 3.93678 3.96610 4.03508 Alpha virt. eigenvalues -- 4.07664 4.09929 4.15484 4.19249 4.29716 Alpha virt. eigenvalues -- 4.38432 4.53066 4.58272 4.65874 4.82069 Alpha virt. eigenvalues -- 4.91349 5.07871 5.29080 5.39809 6.05080 Alpha virt. eigenvalues -- 6.81614 6.87441 7.05244 7.24788 7.29687 Alpha virt. eigenvalues -- 23.66320 23.93221 23.98712 24.00597 24.07835 Alpha virt. eigenvalues -- 24.11532 24.15843 24.18472 50.04862 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.11437 -10.26655 -10.19388 -10.19294 -10.19217 1 1 C 1S -0.00002 0.00080 -0.00042 -0.00020 -0.00001 2 2S 0.00008 0.00058 -0.00021 -0.00012 -0.00001 3 2PX -0.00010 -0.00031 -0.00016 0.00005 -0.00001 4 2PY 0.00008 -0.00006 -0.00014 -0.00022 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00057 0.00075 -0.00138 -0.00045 -0.00002 7 3PX 0.00075 0.00007 0.00172 -0.00005 0.00010 8 3PY -0.00014 -0.00020 0.00098 0.00123 0.00009 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00403 0.00724 0.00000 0.00060 0.00006 11 4PX -0.00088 -0.00088 -0.00038 -0.00147 -0.00032 12 4PY -0.00364 -0.00264 0.00044 0.00366 0.00063 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00599 0.05206 -0.01215 0.02275 0.00438 15 5PX 0.00129 -0.00915 0.00323 -0.00452 -0.00125 16 5PY 0.00015 -0.00429 -0.00062 -0.00229 0.00035 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00003 -0.00008 0.00015 0.00012 0.00003 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00005 0.00008 -0.00009 -0.00007 -0.00001 22 6D-2 -0.00013 -0.00003 -0.00005 0.00004 0.00002 23 7D 0 0.00016 0.00105 -0.00038 -0.00131 -0.00012 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00081 -0.00047 -0.00078 0.00007 0.00010 27 7D-2 0.00114 -0.00006 -0.00045 -0.00121 -0.00023 28 2 C 1S 0.00001 0.56304 -0.00031 -0.00106 -0.00002 29 2S -0.00003 0.46298 -0.00022 -0.00098 -0.00001 30 2PX -0.00021 0.00010 0.00015 -0.00009 0.00001 31 2PY 0.00021 0.00020 -0.00021 -0.00030 -0.00002 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00083 0.02341 -0.00069 0.00137 -0.00006 34 3PX -0.00046 -0.00412 -0.00107 0.00004 -0.00008 35 3PY 0.00008 0.00062 0.00056 -0.00065 -0.00002 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.01496 -0.00742 0.01168 0.00141 0.00471 38 4PX -0.01649 -0.01029 -0.00366 0.00261 -0.00039 39 4PY 0.00804 0.00650 -0.00539 -0.00574 -0.00379 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00842 -0.06702 0.01635 -0.04904 0.02595 42 5PX 0.00297 -0.03613 0.00510 -0.01084 -0.00449 43 5PY 0.00034 -0.00115 0.00471 0.00545 -0.00766 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00022 -0.00107 0.00011 -0.00007 0.00002 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 -0.00004 0.00001 -0.00011 -0.00028 0.00002 49 6D-2 -0.00003 -0.00077 -0.00017 0.00015 -0.00001 50 7D 0 -0.00121 -0.00104 -0.00087 0.00044 -0.00008 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 0.00004 -0.00176 0.00381 0.00203 0.00010 54 7D-2 0.00201 -0.00223 0.00317 -0.00194 -0.00005 55 3 C 1S -0.00001 0.00109 0.17499 0.53432 0.01296 56 2S 0.00005 0.00079 0.14398 0.43955 0.01083 57 2PX 0.00002 0.00010 0.00064 -0.00014 -0.00004 58 2PY 0.00013 0.00060 -0.00043 0.00038 -0.00012 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00028 0.00228 0.00920 0.02279 -0.00110 61 3PX 0.00001 -0.00020 -0.00227 0.00054 0.00029 62 3PY -0.00090 -0.00187 0.00136 -0.00186 0.00127 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00169 -0.00623 -0.00754 -0.01678 -0.00738 65 4PX 0.01750 0.01163 0.00346 -0.00271 -0.00062 66 4PY -0.00506 0.00769 -0.01183 0.00117 -0.00487 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.01461 0.05155 0.04453 0.09027 0.02384 69 5PX 0.01009 0.10937 0.01196 0.00857 -0.00366 70 5PY -0.00123 -0.00378 -0.02389 -0.00386 -0.02520 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00004 -0.00016 -0.00044 -0.00105 0.00002 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 -0.00001 -0.00038 -0.00002 -0.00006 -0.00009 76 6D-2 -0.00012 0.00019 -0.00018 0.00006 0.00005 77 7D 0 0.00005 0.00151 0.00254 0.00098 0.00040 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 0.00153 0.00762 0.00096 0.00307 0.00024 81 7D-2 0.00129 -0.00402 0.00732 -0.00387 -0.00018 82 4 C 1S 0.00001 -0.00004 0.53382 -0.17435 -0.01050 83 2S -0.00003 0.00003 0.43913 -0.14338 -0.00856 84 2PX -0.00003 -0.00002 0.00007 -0.00052 -0.00015 85 2PY 0.00009 0.00016 0.00015 0.00055 -0.00023 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00075 -0.00118 0.02303 -0.00690 -0.00128 88 3PX -0.00003 0.00076 -0.00165 0.00219 0.00120 89 3PY -0.00022 -0.00107 0.00000 -0.00208 0.00149 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S -0.01377 -0.00238 -0.01258 0.00687 -0.00346 92 4PX 0.00455 -0.00222 0.00705 -0.00459 0.00263 93 4PY -0.00490 -0.00539 -0.00161 -0.00179 0.00413 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.00526 -0.11050 -0.03902 -0.06974 -0.03892 96 5PX 0.00019 0.02109 0.00539 0.00794 0.00877 97 5PY -0.00780 -0.05951 -0.01025 0.00311 0.00293 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 -0.00003 0.00008 -0.00103 0.00039 0.00017 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 -0.00003 -0.00009 -0.00001 -0.00003 0.00012 103 6D-2 -0.00007 -0.00003 -0.00013 0.00008 0.00004 104 7D 0 0.00035 -0.00070 0.00026 0.00035 -0.00083 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 0.00138 0.00507 0.00083 0.00117 0.00109 108 7D-2 0.00084 0.00331 0.00124 0.00552 -0.00213 109 5 C 1S 0.00000 -0.00001 0.03442 -0.01639 0.05651 110 2S -0.00001 0.00000 0.02839 -0.01343 0.04658 111 2PX -0.00005 -0.00014 0.00015 -0.00012 -0.00070 112 2PY -0.00004 0.00008 0.00068 0.00001 -0.00033 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00016 0.00028 0.00194 -0.00181 0.00280 115 3PX 0.00027 0.00075 -0.00045 0.00070 0.00242 116 3PY 0.00035 -0.00020 -0.00240 -0.00104 0.00132 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00308 0.00263 0.00324 0.00005 0.00438 119 4PX -0.00234 -0.00193 -0.00490 0.00313 -0.00020 120 4PY 0.00013 -0.00054 -0.00120 -0.00254 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286 17 H 1S -0.00146 0.00001 0.00000 0.00003 -0.00001 287 2S -0.00536 0.00010 -0.00004 0.00031 -0.00058 288 3S -0.00268 0.00003 -0.00020 0.00014 -0.00233 289 4PX -0.00005 0.00000 0.00000 0.00001 0.00000 290 4PY 0.00014 0.00000 0.00004 0.00001 0.00000 291 4PZ -0.00011 0.00001 0.00000 0.00000 0.00005 281 282 283 284 285 281 2S 0.16580 282 3S 0.04233 0.02477 283 4PX 0.00000 0.00000 0.00065 284 4PY 0.00000 0.00000 0.00000 0.00040 285 4PZ 0.00000 0.00000 0.00000 0.00000 0.00102 286 17 H 1S -0.00058 -0.00233 0.00000 0.00000 0.00005 287 2S -0.00464 -0.00913 0.00000 0.00000 0.00041 288 3S -0.00913 -0.00657 0.00000 0.00000 -0.00008 289 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 290 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 291 4PZ 0.00041 -0.00008 0.00000 0.00000 0.00008 286 287 288 289 290 286 17 H 1S 0.08199 287 2S 0.08207 0.16580 288 3S 0.01347 0.04233 0.02477 289 4PX 0.00000 0.00000 0.00000 0.00065 290 4PY 0.00000 0.00000 0.00000 0.00000 0.00040 291 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 291 291 4PZ 0.00102 Gross orbital populations: 1 1 1 C 1S 1.10314 2 2S 0.88529 3 2PX 0.21633 4 2PY 0.22731 5 2PZ 0.22068 6 3S 0.74758 7 3PX 0.49502 8 3PY 0.49896 9 3PZ 0.49280 10 4S 0.46632 11 4PX 0.26456 12 4PY 0.33795 13 4PZ 0.31069 14 5S 0.18213 15 5PX 0.00519 16 5PY 0.00878 17 5PZ 0.00130 18 6D 0 0.00249 19 6D+1 0.00255 20 6D-1 0.00125 21 6D+2 0.00348 22 6D-2 0.00168 23 7D 0 0.00242 24 7D+1 0.00956 25 7D-1 0.00280 26 7D+2 0.01207 27 7D-2 0.00975 28 2 C 1S 1.10370 29 2S 0.88461 30 2PX 0.23966 31 2PY 0.23637 32 2PZ 0.14160 33 3S 0.79500 34 3PX 0.50679 35 3PY 0.51056 36 3PZ 0.34478 37 4S 0.25551 38 4PX 0.02943 39 4PY 0.03040 40 4PZ 0.21763 41 5S -0.02365 42 5PX 0.02580 43 5PY 0.05358 44 5PZ 0.04569 45 6D 0 0.00257 46 6D+1 0.00374 47 6D-1 0.00325 48 6D+2 0.01468 49 6D-2 0.01031 50 7D 0 0.00362 51 7D+1 0.03112 52 7D-1 0.03231 53 7D+2 0.11518 54 7D-2 0.04350 55 3 C 1S 1.10329 56 2S 0.88500 57 2PX 0.24348 58 2PY 0.22919 59 2PZ 0.17699 60 3S 0.77779 61 3PX 0.53650 62 3PY 0.52843 63 3PZ 0.44048 64 4S 0.33497 65 4PX 0.16333 66 4PY 0.13195 67 4PZ 0.31763 68 5S -0.58175 69 5PX -0.26012 70 5PY -0.01753 71 5PZ -0.04503 72 6D 0 0.00170 73 6D+1 0.00173 74 6D-1 0.00100 75 6D+2 0.00590 76 6D-2 0.00607 77 7D 0 0.00570 78 7D+1 0.02757 79 7D-1 0.01612 80 7D+2 0.03535 81 7D-2 0.02432 82 4 C 1S 1.10330 83 2S 0.88497 84 2PX 0.23773 85 2PY 0.24509 86 2PZ 0.16903 87 3S 0.78114 88 3PX 0.51259 89 3PY 0.53606 90 3PZ 0.41304 91 4S 0.38539 92 4PX 0.22780 93 4PY 0.16117 94 4PZ 0.34950 95 5S 0.36617 96 5PX 0.05696 97 5PY 0.17471 98 5PZ 0.04743 99 6D 0 0.00166 100 6D+1 0.00077 101 6D-1 0.00183 102 6D+2 0.00540 103 6D-2 0.00549 104 7D 0 0.00388 105 7D+1 0.00715 106 7D-1 0.02665 107 7D+2 0.02803 108 7D-2 0.02013 109 5 C 1S 1.10325 110 2S 0.88519 111 2PX 0.24077 112 2PY 0.24078 113 2PZ 0.17243 114 3S 0.77843 115 3PX 0.52023 116 3PY 0.52085 117 3PZ 0.42320 118 4S 0.37445 119 4PX 0.18835 120 4PY 0.18654 121 4PZ 0.34513 122 5S 0.10804 123 5PX 0.01228 124 5PY 0.07672 125 5PZ 0.01500 126 6D 0 0.00168 127 6D+1 0.00121 128 6D-1 0.00132 129 6D+2 0.00568 130 6D-2 0.00548 131 7D 0 0.00388 132 7D+1 0.01421 133 7D-1 0.01545 134 7D+2 0.01330 135 7D-2 0.02333 136 6 C 1S 1.10328 137 2S 0.88519 138 2PX 0.24575 139 2PY 0.23825 140 2PZ 0.16696 141 3S 0.78246 142 3PX 0.53397 143 3PY 0.51340 144 3PZ 0.41108 145 4S 0.36804 146 4PX 0.15881 147 4PY 0.20797 148 4PZ 0.33524 149 5S -0.00820 150 5PX 0.00542 151 5PY 0.00396 152 5PZ 0.02509 153 6D 0 0.00167 154 6D+1 0.00184 155 6D-1 0.00077 156 6D+2 0.00553 157 6D-2 0.00557 158 7D 0 0.00356 159 7D+1 0.02495 160 7D-1 0.00586 161 7D+2 0.02202 162 7D-2 0.01438 163 7 C 1S 1.10326 164 2S 0.88518 165 2PX 0.23759 166 2PY 0.24488 167 2PZ 0.17118 168 3S 0.77868 169 3PX 0.51275 170 3PY 0.53034 171 3PZ 0.42041 172 4S 0.37571 173 4PX 0.20819 174 4PY 0.16003 175 4PZ 0.34431 176 5S 0.09419 177 5PX 0.01654 178 5PY 0.00008 179 5PZ 0.01903 180 6D 0 0.00168 181 6D+1 0.00082 182 6D-1 0.00166 183 6D+2 0.00552 184 6D-2 0.00571 185 7D 0 0.00374 186 7D+1 0.00692 187 7D-1 0.02156 188 7D+2 0.02007 189 7D-2 0.01757 190 8 C 1S 1.10330 191 2S 0.88499 192 2PX 0.24175 193 2PY 0.24559 194 2PZ 0.16429 195 3S 0.78466 196 3PX 0.52553 197 3PY 0.53188 198 3PZ 0.40430 199 4S 0.37909 200 4PX 0.23634 201 4PY 0.15627 202 4PZ 0.32894 203 5S -0.13859 204 5PX -0.05526 205 5PY -0.00395 206 5PZ 0.03117 207 6D 0 0.00167 208 6D+1 0.00118 209 6D-1 0.00140 210 6D+2 0.00552 211 6D-2 0.00535 212 7D 0 0.00413 213 7D+1 0.01546 214 7D-1 0.01690 215 7D+2 0.01516 216 7D-2 0.03140 217 9 H 1S 0.27828 218 2S 0.50507 219 3S 0.06047 220 4PX 0.01087 221 4PY 0.01189 222 4PZ 0.00561 223 10 H 1S 0.28067 224 2S 0.52466 225 3S 0.07672 226 4PX 0.01669 227 4PY 0.00470 228 4PZ 0.00616 229 11 H 1S 0.28068 230 2S 0.52427 231 3S 0.07730 232 4PX 0.00411 233 4PY 0.01735 234 4PZ 0.00596 235 12 H 1S 0.28074 236 2S 0.52546 237 3S 0.07835 238 4PX 0.01139 239 4PY 0.00994 240 4PZ 0.00626 241 13 H 1S 0.28138 242 2S 0.52235 243 3S 0.07280 244 4PX 0.01679 245 4PY 0.00493 246 4PZ 0.00611 247 14 O 1S 1.08395 248 2S 0.90894 249 2PX 0.34677 250 2PY 0.35647 251 2PZ 0.26615 252 3S 1.01503 253 3PX 0.70798 254 3PY 0.72603 255 3PZ 0.56671 256 4S 0.92522 257 4PX 0.45125 258 4PY 0.50010 259 4PZ 0.47767 260 5S 0.06662 261 5PX 0.00995 262 5PY 0.01213 263 5PZ 0.00926 264 6D 0 0.00048 265 6D+1 0.00041 266 6D-1 0.00031 267 6D+2 0.00059 268 6D-2 0.00151 269 7D 0 0.00186 270 7D+1 0.00729 271 7D-1 0.00562 272 7D+2 0.00784 273 7D-2 0.00617 274 15 H 1S 0.27868 275 2S 0.48391 276 3S 0.06104 277 4PX 0.00436 278 4PY 0.01588 279 4PZ 0.00498 280 16 H 1S 0.27598 281 2S 0.49230 282 3S 0.06756 283 4PX 0.00773 284 4PY 0.00585 285 4PZ 0.01149 286 17 H 1S 0.27598 287 2S 0.49230 288 3S 0.06756 289 4PX 0.00773 290 4PY 0.00585 291 4PZ 0.01149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.573963 -0.088545 -0.036388 -0.013382 -0.001473 -0.011411 2 C -0.088545 5.626965 -0.518468 0.471729 0.058520 0.002628 3 C -0.036388 -0.518468 6.276904 -0.315358 0.135354 -0.392908 4 C -0.013382 0.471729 -0.315358 7.028284 -0.034226 0.344998 5 C -0.001473 0.058520 0.135354 -0.034226 5.532749 0.220178 6 C -0.011411 0.002628 -0.392908 0.344998 0.220178 5.158272 7 C 0.002407 0.048090 0.005630 -0.320938 0.223445 0.262642 8 C -0.112787 -0.132761 0.154056 -0.616927 -0.211457 0.147582 9 H 0.005498 -0.004557 -0.076325 0.009892 -0.008694 0.029287 10 H -0.000062 0.001679 0.022179 -0.010153 0.025764 -0.074534 11 H 0.000157 0.000469 -0.000369 0.028386 -0.070345 0.428949 12 H 0.001800 -0.000908 0.029817 -0.049109 0.410868 -0.071173 13 H -0.016599 0.020950 -0.097341 0.399727 -0.022338 0.024678 14 O -0.009926 0.282855 -0.087283 -0.150848 0.001917 -0.006467 15 H 0.437498 -0.047272 -0.004646 -0.005992 0.000015 -0.000404 16 H 0.390666 -0.031820 -0.002393 -0.006506 0.008447 0.000264 17 H 0.390666 -0.031820 -0.002393 -0.006506 0.008447 0.000264 7 8 9 10 11 12 1 C 0.002407 -0.112787 0.005498 -0.000062 0.000157 0.001800 2 C 0.048090 -0.132761 -0.004557 0.001679 0.000469 -0.000908 3 C 0.005630 0.154056 -0.076325 0.022179 -0.000369 0.029817 4 C -0.320938 -0.616927 0.009892 -0.010153 0.028386 -0.049109 5 C 0.223445 -0.211457 -0.008694 0.025764 -0.070345 0.410868 6 C 0.262642 0.147582 0.029287 -0.074534 0.428949 -0.071173 7 C 5.521758 0.091339 -0.085015 0.444681 -0.074552 0.019195 8 C 0.091339 6.059527 0.468637 -0.072428 0.024067 -0.002763 9 H -0.085015 0.468637 0.531475 -0.005446 -0.000338 0.000092 10 H 0.444681 -0.072428 -0.005446 0.583644 -0.005651 -0.000394 11 H -0.074552 0.024067 -0.000338 -0.005651 0.584919 -0.005611 12 H 0.019195 -0.002763 0.000092 -0.000394 -0.005611 0.586263 13 H -0.002073 0.018954 -0.000378 0.000116 -0.000414 -0.005947 14 O 0.049517 0.091361 0.008072 0.000203 0.000006 0.000022 15 H 0.001580 -0.000814 -0.000023 0.000000 0.000000 -0.000001 16 H -0.000047 0.006443 0.000005 0.000000 0.000000 -0.000004 17 H -0.000047 0.006443 0.000005 0.000000 0.000000 -0.000004 13 14 15 16 17 1 C -0.016599 -0.009926 0.437498 0.390666 0.390666 2 C 0.020950 0.282855 -0.047272 -0.031820 -0.031820 3 C -0.097341 -0.087283 -0.004646 -0.002393 -0.002393 4 C 0.399727 -0.150848 -0.005992 -0.006506 -0.006506 5 C -0.022338 0.001917 0.000015 0.008447 0.008447 6 C 0.024678 -0.006467 -0.000404 0.000264 0.000264 7 C -0.002073 0.049517 0.001580 -0.000047 -0.000047 8 C 0.018954 0.091361 -0.000814 0.006443 0.006443 9 H -0.000378 0.008072 -0.000023 0.000005 0.000005 10 H 0.000116 0.000203 0.000000 0.000000 0.000000 11 H -0.000414 0.000006 0.000000 0.000000 0.000000 12 H -0.005947 0.000022 -0.000001 -0.000004 -0.000004 13 H 0.586222 0.000351 0.000128 -0.000840 -0.000840 14 O 0.000351 8.273760 0.004146 0.002321 0.002321 15 H 0.000128 0.004146 0.507731 -0.021554 -0.021554 16 H -0.000840 0.002321 -0.021554 0.550376 -0.034443 17 H -0.000840 0.002321 -0.021554 -0.034443 0.550376 Mulliken charges: 1 1 C -0.512082 2 C 0.342266 3 C 0.909933 4 C -0.753071 5 C -0.277169 6 C -0.062844 7 C -0.187609 8 C 0.081528 9 H 0.127814 10 H 0.090404 11 H 0.090326 12 H 0.087857 13 H 0.095643 14 O -0.462327 15 H 0.151163 16 H 0.139085 17 H 0.139085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082749 2 C 0.342266 3 C 0.909933 4 C -0.657429 5 C -0.189312 6 C 0.027482 7 C -0.097206 8 C 0.209341 14 O -0.462327 Electronic spatial extent (au): = 1234.6398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8949 Y= -2.5826 Z= 0.0000 Tot= 3.2032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8524 YY= -55.2857 ZZ= -55.7939 XY= 5.6962 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1249 YY= -2.3084 ZZ= -2.8165 XY= 5.6962 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5823 YYY= -27.0043 ZZZ= 0.0000 XYY= 11.4941 XXY= -1.7429 XXZ= 0.0000 XZZ= 1.7147 YZZ= 9.4181 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -469.3933 YYYY= -1105.6759 ZZZZ= -70.3053 XXXY= -95.7353 XXXZ= 0.0000 YYYX= -60.7685 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -255.4565 XXZZ= -98.6176 YYZZ= -208.5975 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -34.6535 N-N= 4.016721170554D+02 E-N=-1.699367133481D+03 KE= 3.834018196309D+02 Symmetry A' KE= 3.712616674327D+02 Symmetry A" KE= 1.214015219817D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.114374 29.126631 2 O -10.266551 15.956634 3 O -10.193876 15.949986 4 O -10.192943 15.953117 5 O -10.192168 15.952121 6 O -10.189326 15.953142 7 O -10.187452 15.951349 8 O -10.186272 15.953273 9 O -10.177576 15.953016 10 O -1.048752 2.667224 11 O -0.876021 1.513427 12 O -0.784629 1.607091 13 O -0.765261 1.618474 14 O -0.740513 1.502508 15 O -0.641139 1.569933 16 O -0.621079 1.489479 17 O -0.564676 1.360699 18 O -0.522817 1.404916 19 O -0.479655 1.454754 20 O -0.470623 1.658892 21 O -0.459087 1.247452 22 O -0.452917 1.080971 23 O -0.439440 1.240632 24 O -0.427002 1.971232 25 O -0.401643 1.240835 26 O -0.391277 1.039313 27 O -0.372048 1.548084 28 O -0.364377 1.553633 29 O -0.359097 1.468241 30 O -0.274127 1.166241 31 O -0.270598 1.229919 32 O -0.260935 2.317693 33 V -0.070007 1.545362 34 V -0.027767 1.255241 35 V -0.004762 0.320816 36 V 0.010856 0.306716 37 V 0.021596 1.505547 38 V 0.022202 0.270736 39 V 0.036688 0.277914 40 V 0.040140 0.258718 41 V 0.043472 0.269800 42 V 0.051321 0.287520 43 V 0.066003 0.283259 44 V 0.066971 0.305287 45 V 0.068520 0.265811 46 V 0.082399 0.274219 47 V 0.084485 0.324695 48 V 0.099129 0.316393 49 V 0.101904 0.362480 50 V 0.112842 0.277054 51 V 0.115332 0.439954 52 V 0.132985 0.905811 53 V 0.133144 0.382807 54 V 0.142139 0.518560 55 V 0.143796 0.366515 56 V 0.150834 0.647687 57 V 0.161766 0.784751 58 V 0.163268 0.360959 59 V 0.165878 0.400506 60 V 0.168658 0.742066 61 V 0.179261 0.437951 62 V 0.187712 0.796047 63 V 0.193444 0.842448 64 V 0.196083 0.607123 65 V 0.207936 0.671296 66 V 0.210922 0.865543 67 V 0.212148 0.610540 68 V 0.219724 0.780029 69 V 0.222974 0.761410 70 V 0.231307 0.585464 71 V 0.236382 0.697532 72 V 0.243211 0.872355 73 V 0.248763 0.754568 74 V 0.252732 0.688945 75 V 0.262555 0.903344 76 V 0.278134 0.978110 77 V 0.282933 0.967412 78 V 0.296979 0.958172 79 V 0.299049 0.704880 80 V 0.311748 1.373269 81 V 0.320397 1.301672 82 V 0.328979 1.327052 83 V 0.332213 0.893953 84 V 0.354557 1.301874 85 V 0.377903 0.907792 86 V 0.408189 1.192061 87 V 0.414096 0.944273 88 V 0.438237 1.390590 89 V 0.459293 1.720723 90 V 0.459903 1.064143 91 V 0.476019 1.546652 92 V 0.498761 1.579119 93 V 0.502825 1.402146 94 V 0.509207 1.569642 95 V 0.518104 1.631882 96 V 0.519956 1.334581 97 V 0.526946 1.296852 98 V 0.529602 1.438632 99 V 0.546092 1.374144 100 V 0.546254 1.545377 101 V 0.553847 1.389316 102 V 0.584408 1.454200 103 V 0.593206 1.450789 104 V 0.597864 1.522389 105 V 0.600888 1.666251 106 V 0.618776 2.029417 107 V 0.619416 1.397868 108 V 0.632528 1.819214 109 V 0.641359 1.498991 110 V 0.645367 1.927911 111 V 0.661229 1.820375 112 V 0.679287 1.557020 113 V 0.687711 1.902626 114 V 0.692930 1.603472 115 V 0.703190 1.822090 116 V 0.712055 2.088032 117 V 0.720793 1.383333 118 V 0.741957 1.436332 119 V 0.746392 1.859719 120 V 0.756153 1.415600 121 V 0.770092 2.181182 122 V 0.782083 2.244347 123 V 0.787673 1.958428 124 V 0.801894 1.801736 125 V 0.814029 1.965226 126 V 0.826457 1.544219 127 V 0.828134 1.963647 128 V 0.834407 1.849699 129 V 0.846251 1.736851 130 V 0.852935 1.582159 131 V 0.857937 1.633593 132 V 0.899802 1.916597 133 V 0.968641 1.650687 134 V 0.987946 2.076999 135 V 0.999237 1.606988 136 V 0.999478 1.852406 137 V 1.037050 1.665280 138 V 1.049734 1.595901 139 V 1.079340 1.858613 140 V 1.108689 2.001600 141 V 1.112387 1.966883 142 V 1.139420 1.964670 143 V 1.140630 1.760800 144 V 1.149379 2.091220 145 V 1.160274 2.138779 146 V 1.166350 2.016180 147 V 1.202397 1.905542 148 V 1.208734 2.203855 149 V 1.231388 2.384133 150 V 1.248903 1.990363 151 V 1.277269 2.562384 152 V 1.296122 2.486010 153 V 1.298403 2.123793 154 V 1.310166 2.564842 155 V 1.321476 2.524906 156 V 1.327938 2.147266 157 V 1.330549 2.500247 158 V 1.337043 2.267790 159 V 1.353597 2.506623 160 V 1.401311 2.544341 161 V 1.443280 2.097902 162 V 1.475582 2.467722 163 V 1.492415 2.477905 164 V 1.495506 2.897708 165 V 1.533898 2.812566 166 V 1.556502 2.859028 167 V 1.565926 2.592420 168 V 1.609420 2.182816 169 V 1.628021 2.718418 170 V 1.632197 2.356078 171 V 1.667367 2.412215 172 V 1.690708 3.011193 173 V 1.708108 2.851421 174 V 1.731406 3.111269 175 V 1.772124 2.609507 176 V 1.789809 3.594585 177 V 1.807326 2.676462 178 V 1.840609 2.858091 179 V 1.923064 2.811421 180 V 1.934707 3.413230 181 V 1.969072 2.898270 182 V 1.977630 2.857764 183 V 2.016174 2.964141 184 V 2.046755 3.087854 185 V 2.159579 3.266747 186 V 2.176499 3.768539 187 V 2.219748 4.220321 188 V 2.233174 3.571088 189 V 2.243362 3.764283 190 V 2.325777 3.697615 191 V 2.334125 4.503217 192 V 2.347460 3.920606 193 V 2.374362 3.194363 194 V 2.401631 3.892265 195 V 2.485709 3.694418 196 V 2.558714 3.978212 197 V 2.597726 4.019802 198 V 2.617012 5.244130 199 V 2.636626 4.049267 200 V 2.646455 4.193209 201 V 2.646535 5.238156 202 V 2.661279 3.618164 203 V 2.715588 4.224952 204 V 2.737251 4.125156 205 V 2.750009 4.120306 206 V 2.761317 4.111428 207 V 2.769068 4.201502 208 V 2.798055 5.891037 209 V 2.826624 6.262997 210 V 2.829446 6.275615 211 V 2.831559 4.781376 212 V 2.867040 6.156376 213 V 2.926509 6.105377 214 V 2.948080 4.904403 215 V 2.982023 5.135081 216 V 3.040957 5.504143 217 V 3.053999 4.944288 218 V 3.093754 5.100678 219 V 3.098050 5.597450 220 V 3.119679 5.761370 221 V 3.121087 5.670012 222 V 3.171376 5.449718 223 V 3.193982 5.735037 224 V 3.198207 5.193670 225 V 3.262489 5.746888 226 V 3.274819 4.968729 227 V 3.280372 4.956982 228 V 3.286309 5.465514 229 V 3.301182 5.001919 230 V 3.324425 5.765814 231 V 3.353902 5.705793 232 V 3.356540 5.022486 233 V 3.365716 5.120982 234 V 3.386540 6.084980 235 V 3.425725 6.377698 236 V 3.442282 6.358832 237 V 3.462461 5.686648 238 V 3.464735 5.203650 239 V 3.480478 6.286834 240 V 3.536906 5.283306 241 V 3.543519 6.349793 242 V 3.557645 5.844109 243 V 3.566634 5.314168 244 V 3.590314 5.306504 245 V 3.605166 6.014616 246 V 3.612008 5.363427 247 V 3.632203 5.369604 248 V 3.644875 6.053835 249 V 3.663747 6.414678 250 V 3.686902 5.371375 251 V 3.720117 6.076927 252 V 3.744236 6.204404 253 V 3.751614 6.119200 254 V 3.767182 5.540773 255 V 3.808432 6.154538 256 V 3.861975 6.144255 257 V 3.878782 6.123787 258 V 3.908740 6.349408 259 V 3.921061 6.147892 260 V 3.936781 6.009372 261 V 3.966097 5.892260 262 V 4.035081 6.237413 263 V 4.076641 5.999445 264 V 4.099295 6.657454 265 V 4.154836 6.430374 266 V 4.192490 6.229686 267 V 4.297161 6.606742 268 V 4.384324 7.070927 269 V 4.530660 6.842421 270 V 4.582718 7.090753 271 V 4.658739 7.259078 272 V 4.820692 7.680577 273 V 4.913487 8.187425 274 V 5.078708 11.819773 275 V 5.290805 8.402612 276 V 5.398091 11.702477 277 V 6.050795 12.280157 278 V 6.816141 10.208838 279 V 6.874411 10.274873 280 V 7.052436 10.457677 281 V 7.247885 10.685993 282 V 7.296866 10.677662 283 V 23.663202 60.279782 284 V 23.932212 60.318541 285 V 23.987124 60.360043 286 V 24.005974 60.371101 287 V 24.078353 60.394572 288 V 24.115318 60.446936 289 V 24.158432 60.473553 290 V 24.184715 60.481818 291 V 50.048619 123.679371 Total kinetic energy from orbitals= 3.834018196309D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C8H8O 342 acetophenone Storage needed: 255327 in NPA, 339913 in NBO ( 33552817 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.03749 2 C 1 S Val( 2S) 1.11453 -0.27332 3 C 1 S Ryd( 3S) 0.00045 0.80792 4 C 1 S Ryd( 4S) 0.00025 1.07617 5 C 1 S Ryd( 5S) 0.00000 23.23599 6 C 1 px Val( 2p) 1.11266 -0.11331 7 C 1 px Ryd( 4p) 0.00146 0.61779 8 C 1 px Ryd( 3p) 0.00022 0.34300 9 C 1 px Ryd( 5p) 0.00006 2.86410 10 C 1 py Val( 2p) 1.22340 -0.11323 11 C 1 py Ryd( 4p) 0.00226 0.80707 12 C 1 py Ryd( 3p) 0.00023 0.32056 13 C 1 py Ryd( 5p) 0.00005 3.05516 14 C 1 pz Val( 2p) 1.20565 -0.11471 15 C 1 pz Ryd( 4p) 0.00013 0.58339 16 C 1 pz Ryd( 3p) 0.00002 0.26530 17 C 1 pz Ryd( 5p) 0.00003 2.97688 18 C 1 dxy Ryd( 3d) 0.00121 1.61832 19 C 1 dxy Ryd( 4d) 0.00008 3.12669 20 C 1 dxz Ryd( 3d) 0.00067 1.51725 21 C 1 dxz Ryd( 4d) 0.00008 3.01584 22 C 1 dyz Ryd( 3d) 0.00126 1.39623 23 C 1 dyz Ryd( 4d) 0.00007 2.89329 24 C 1 dx2y2 Ryd( 3d) 0.00132 1.74915 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.18555 26 C 1 dz2 Ryd( 3d) 0.00119 1.65603 27 C 1 dz2 Ryd( 4d) 0.00004 3.14181 28 C 2 S Cor( 1S) 1.99928 -10.14030 29 C 2 S Val( 2S) 0.84685 -0.15987 30 C 2 S Ryd( 3S) 0.00406 0.92268 31 C 2 S Ryd( 4S) 0.00014 2.47541 32 C 2 S Ryd( 5S) 0.00003 20.77802 33 C 2 px Val( 2p) 0.89945 -0.04076 34 C 2 px Ryd( 4p) 0.01187 1.34128 35 C 2 px Ryd( 3p) 0.00049 0.54180 36 C 2 px Ryd( 5p) 0.00013 2.64479 37 C 2 py Val( 2p) 0.92552 -0.03017 38 C 2 py Ryd( 4p) 0.00925 1.18103 39 C 2 py Ryd( 3p) 0.00055 0.48855 40 C 2 py Ryd( 5p) 0.00016 2.51933 41 C 2 pz Val( 2p) 0.73005 -0.11799 42 C 2 pz Ryd( 4p) 0.00084 0.71709 43 C 2 pz Ryd( 3p) 0.00042 0.37912 44 C 2 pz Ryd( 5p) 0.00019 2.51410 45 C 2 dxy Ryd( 4d) 0.00097 3.42550 46 C 2 dxy Ryd( 3d) 0.00005 3.25179 47 C 2 dxz Ryd( 4d) 0.00083 2.78624 48 C 2 dxz Ryd( 3d) 0.00004 2.46983 49 C 2 dyz Ryd( 4d) 0.00078 2.76845 50 C 2 dyz Ryd( 3d) 0.00011 2.42356 51 C 2 dx2y2 Ryd( 3d) 0.00203 3.27704 52 C 2 dx2y2 Ryd( 4d) 0.00005 3.32494 53 C 2 dz2 Ryd( 4d) 0.00021 2.93137 54 C 2 dz2 Ryd( 3d) 0.00012 2.71572 55 C 3 S Cor( 1S) 1.99892 -10.04712 56 C 3 S Val( 2S) 0.90982 -0.15445 57 C 3 S Ryd( 3S) 0.00119 1.07010 58 C 3 S Ryd( 4S) 0.00011 2.73353 59 C 3 S Ryd( 5S) 0.00000 20.01781 60 C 3 px Val( 2p) 1.10129 -0.07571 61 C 3 px Ryd( 4p) 0.00549 1.21717 62 C 3 px Ryd( 3p) 0.00028 0.60134 63 C 3 px Ryd( 5p) 0.00018 3.56354 64 C 3 py Val( 2p) 1.08604 -0.07861 65 C 3 py Ryd( 4p) 0.00669 1.30642 66 C 3 py Ryd( 3p) 0.00014 0.64488 67 C 3 py Ryd( 5p) 0.00012 3.46431 68 C 3 pz Val( 2p) 1.03676 -0.12014 69 C 3 pz Ryd( 4p) 0.00074 0.58257 70 C 3 pz Ryd( 3p) 0.00026 0.44421 71 C 3 pz Ryd( 5p) 0.00003 2.70188 72 C 3 dxy Ryd( 3d) 0.00103 1.90487 73 C 3 dxy Ryd( 4d) 0.00069 3.76015 74 C 3 dxz Ryd( 3d) 0.00029 1.17649 75 C 3 dxz Ryd( 4d) 0.00025 3.29573 76 C 3 dyz Ryd( 3d) 0.00023 1.12875 77 C 3 dyz Ryd( 4d) 0.00013 3.29469 78 C 3 dx2y2 Ryd( 3d) 0.00085 2.14205 79 C 3 dx2y2 Ryd( 4d) 0.00078 3.71343 80 C 3 dz2 Ryd( 3d) 0.00122 1.57223 81 C 3 dz2 Ryd( 4d) 0.00005 3.46414 82 C 4 S Cor( 1S) 1.99908 -10.04419 83 C 4 S Val( 2S) 0.94118 -0.17439 84 C 4 S Ryd( 4S) 0.00120 1.06926 85 C 4 S Ryd( 3S) 0.00011 0.86073 86 C 4 S Ryd( 5S) 0.00001 21.70352 87 C 4 px Val( 2p) 1.16117 -0.06807 88 C 4 px Ryd( 4p) 0.00617 1.01730 89 C 4 px Ryd( 3p) 0.00029 0.48837 90 C 4 px Ryd( 5p) 0.00008 3.47169 91 C 4 py Val( 2p) 1.07867 -0.06596 92 C 4 py Ryd( 4p) 0.00315 1.03329 93 C 4 py Ryd( 3p) 0.00048 0.61170 94 C 4 py Ryd( 5p) 0.00020 3.40717 95 C 4 pz Val( 2p) 0.97536 -0.12478 96 C 4 pz Ryd( 4p) 0.00107 0.50720 97 C 4 pz Ryd( 3p) 0.00047 0.33056 98 C 4 pz Ryd( 5p) 0.00002 2.78502 99 C 4 dxy Ryd( 3d) 0.00082 2.10692 100 C 4 dxy Ryd( 4d) 0.00059 3.56762 101 C 4 dxz Ryd( 3d) 0.00034 1.37436 102 C 4 dxz Ryd( 4d) 0.00006 2.93044 103 C 4 dyz Ryd( 3d) 0.00025 1.44818 104 C 4 dyz Ryd( 4d) 0.00013 3.01164 105 C 4 dx2y2 Ryd( 3d) 0.00064 2.24797 106 C 4 dx2y2 Ryd( 4d) 0.00062 3.61371 107 C 4 dz2 Ryd( 3d) 0.00135 1.83694 108 C 4 dz2 Ryd( 4d) 0.00009 3.28384 109 C 5 S Cor( 1S) 1.99915 -10.04229 110 C 5 S Val( 2S) 0.94979 -0.17869 111 C 5 S Ryd( 3S) 0.00126 1.33967 112 C 5 S Ryd( 4S) 0.00009 1.42929 113 C 5 S Ryd( 5S) 0.00000 20.63280 114 C 5 px Val( 2p) 1.12567 -0.06804 115 C 5 px Ryd( 4p) 0.00610 0.96399 116 C 5 px Ryd( 3p) 0.00029 0.40101 117 C 5 px Ryd( 5p) 0.00012 3.42956 118 C 5 py Val( 2p) 1.11094 -0.06462 119 C 5 py Ryd( 4p) 0.00549 0.95603 120 C 5 py Ryd( 3p) 0.00033 0.44511 121 C 5 py Ryd( 5p) 0.00014 3.39522 122 C 5 pz Val( 2p) 1.00093 -0.12267 123 C 5 pz Ryd( 4p) 0.00113 0.50360 124 C 5 pz Ryd( 3p) 0.00030 0.31006 125 C 5 pz Ryd( 5p) 0.00002 2.74048 126 C 5 dxy Ryd( 3d) 0.00070 2.24023 127 C 5 dxy Ryd( 4d) 0.00086 3.55862 128 C 5 dxz Ryd( 3d) 0.00026 1.40633 129 C 5 dxz Ryd( 4d) 0.00008 2.94191 130 C 5 dyz Ryd( 3d) 0.00022 1.41817 131 C 5 dyz Ryd( 4d) 0.00011 2.95693 132 C 5 dx2y2 Ryd( 3d) 0.00082 2.10105 133 C 5 dx2y2 Ryd( 4d) 0.00039 3.49886 134 C 5 dz2 Ryd( 3d) 0.00135 1.85029 135 C 5 dz2 Ryd( 4d) 0.00009 3.23951 136 C 6 S Cor( 1S) 1.99915 -10.04521 137 C 6 S Val( 2S) 0.95434 -0.18195 138 C 6 S Ryd( 3S) 0.00128 0.96237 139 C 6 S Ryd( 4S) 0.00009 2.06437 140 C 6 S Ryd( 5S) 0.00001 20.53081 141 C 6 px Val( 2p) 1.06772 -0.06261 142 C 6 px Ryd( 4p) 0.00458 0.79022 143 C 6 px Ryd( 3p) 0.00044 0.47818 144 C 6 px Ryd( 5p) 0.00019 3.44143 145 C 6 py Val( 2p) 1.16688 -0.06780 146 C 6 py Ryd( 4p) 0.00691 1.05498 147 C 6 py Ryd( 3p) 0.00026 0.39089 148 C 6 py Ryd( 5p) 0.00005 3.45523 149 C 6 pz Val( 2p) 0.96934 -0.12214 150 C 6 pz Ryd( 4p) 0.00101 0.50115 151 C 6 pz Ryd( 3p) 0.00029 0.31225 152 C 6 pz Ryd( 5p) 0.00002 2.73289 153 C 6 dxy Ryd( 3d) 0.00079 2.08184 154 C 6 dxy Ryd( 4d) 0.00048 3.48224 155 C 6 dxz Ryd( 3d) 0.00019 1.46601 156 C 6 dxz Ryd( 4d) 0.00014 2.98607 157 C 6 dyz Ryd( 3d) 0.00034 1.36845 158 C 6 dyz Ryd( 4d) 0.00004 2.89156 159 C 6 dx2y2 Ryd( 3d) 0.00084 2.20004 160 C 6 dx2y2 Ryd( 4d) 0.00078 3.52925 161 C 6 dz2 Ryd( 3d) 0.00132 1.83127 162 C 6 dz2 Ryd( 4d) 0.00008 3.21833 163 C 7 S Cor( 1S) 1.99915 -10.04043 164 C 7 S Val( 2S) 0.95146 -0.17683 165 C 7 S Ryd( 3S) 0.00117 1.33580 166 C 7 S Ryd( 4S) 0.00009 1.81059 167 C 7 S Ryd( 5S) 0.00001 20.24295 168 C 7 px Val( 2p) 1.16311 -0.06655 169 C 7 px Ryd( 4p) 0.00647 1.08563 170 C 7 px Ryd( 3p) 0.00026 0.32142 171 C 7 px Ryd( 5p) 0.00007 3.44973 172 C 7 py Val( 2p) 1.07454 -0.06058 173 C 7 py Ryd( 4p) 0.00465 0.85166 174 C 7 py Ryd( 3p) 0.00039 0.50007 175 C 7 py Ryd( 5p) 0.00020 3.41960 176 C 7 pz Val( 2p) 0.99488 -0.12021 177 C 7 pz Ryd( 4p) 0.00101 0.50717 178 C 7 pz Ryd( 3p) 0.00031 0.32150 179 C 7 pz Ryd( 5p) 0.00003 2.73187 180 C 7 dxy Ryd( 3d) 0.00078 2.15194 181 C 7 dxy Ryd( 4d) 0.00055 3.50817 182 C 7 dxz Ryd( 3d) 0.00033 1.38565 183 C 7 dxz Ryd( 4d) 0.00005 2.89537 184 C 7 dyz Ryd( 3d) 0.00021 1.47733 185 C 7 dyz Ryd( 4d) 0.00011 2.98489 186 C 7 dx2y2 Ryd( 3d) 0.00075 2.23166 187 C 7 dx2y2 Ryd( 4d) 0.00073 3.54608 188 C 7 dz2 Ryd( 3d) 0.00130 1.86277 189 C 7 dz2 Ryd( 4d) 0.00009 3.22790 190 C 8 S Cor( 1S) 1.99906 -10.03639 191 C 8 S Val( 2S) 0.94577 -0.16710 192 C 8 S Ryd( 3S) 0.00160 0.99291 193 C 8 S Ryd( 4S) 0.00007 1.21306 194 C 8 S Ryd( 5S) 0.00002 21.45099 195 C 8 px Val( 2p) 1.12489 -0.05918 196 C 8 px Ryd( 4p) 0.00572 0.90943 197 C 8 px Ryd( 3p) 0.00035 0.49030 198 C 8 px Ryd( 5p) 0.00013 3.48889 199 C 8 py Val( 2p) 1.12219 -0.06044 200 C 8 py Ryd( 4p) 0.00591 1.11842 201 C 8 py Ryd( 3p) 0.00037 0.49079 202 C 8 py Ryd( 5p) 0.00015 3.51162 203 C 8 pz Val( 2p) 0.93787 -0.11445 204 C 8 pz Ryd( 4p) 0.00075 0.52311 205 C 8 pz Ryd( 3p) 0.00045 0.31171 206 C 8 pz Ryd( 5p) 0.00002 2.78659 207 C 8 dxy Ryd( 3d) 0.00077 2.19473 208 C 8 dxy Ryd( 4d) 0.00082 3.66067 209 C 8 dxz Ryd( 3d) 0.00030 1.37661 210 C 8 dxz Ryd( 4d) 0.00008 3.02299 211 C 8 dyz Ryd( 3d) 0.00032 1.36988 212 C 8 dyz Ryd( 4d) 0.00012 3.00699 213 C 8 dx2y2 Ryd( 3d) 0.00088 2.09241 214 C 8 dx2y2 Ryd( 4d) 0.00038 3.56690 215 C 8 dz2 Ryd( 3d) 0.00134 1.81896 216 C 8 dz2 Ryd( 4d) 0.00006 3.32961 217 H 9 S Val( 1S) 0.76720 0.06051 218 H 9 S Ryd( 2S) 0.00101 1.29761 219 H 9 S Ryd( 3S) 0.00017 1.72223 220 H 9 px Ryd( 2p) 0.00025 2.76479 221 H 9 py Ryd( 2p) 0.00026 2.75532 222 H 9 pz Ryd( 2p) 0.00018 1.93255 223 H 10 S Val( 1S) 0.78994 0.04039 224 H 10 S Ryd( 2S) 0.00053 1.08019 225 H 10 S Ryd( 3S) 0.00015 1.98096 226 H 10 px Ryd( 2p) 0.00038 2.85325 227 H 10 py Ryd( 2p) 0.00008 2.58320 228 H 10 pz Ryd( 2p) 0.00020 1.90983 229 H 11 S Val( 1S) 0.79164 0.03673 230 H 11 S Ryd( 2S) 0.00044 1.02490 231 H 11 S Ryd( 3S) 0.00015 2.00659 232 H 11 px Ryd( 2p) 0.00007 2.55653 233 H 11 py Ryd( 2p) 0.00040 2.86417 234 H 11 pz Ryd( 2p) 0.00020 1.90443 235 H 12 S Val( 1S) 0.79072 0.03639 236 H 12 S Ryd( 2S) 0.00054 1.08028 237 H 12 S Ryd( 3S) 0.00015 1.98614 238 H 12 px Ryd( 2p) 0.00025 2.72894 239 H 12 py Ryd( 2p) 0.00021 2.70441 240 H 12 pz Ryd( 2p) 0.00020 1.90694 241 H 13 S Val( 1S) 0.79082 0.03437 242 H 13 S Ryd( 2S) 0.00057 1.18583 243 H 13 S Ryd( 3S) 0.00016 1.81072 244 H 13 px Ryd( 2p) 0.00040 2.90989 245 H 13 py Ryd( 2p) 0.00008 2.60142 246 H 13 pz Ryd( 2p) 0.00021 1.91331 247 O 14 S Cor( 1S) 1.99976 -18.84639 248 O 14 S Val( 2S) 1.69344 -0.88978 249 O 14 S Ryd( 4S) 0.00063 1.80568 250 O 14 S Ryd( 3S) 0.00011 1.23572 251 O 14 S Ryd( 5S) 0.00000 49.51858 252 O 14 px Val( 2p) 1.71752 -0.28877 253 O 14 px Ryd( 3p) 0.00291 0.67055 254 O 14 px Ryd( 4p) 0.00011 1.23650 255 O 14 px Ryd( 5p) 0.00004 5.33590 256 O 14 py Val( 2p) 1.75895 -0.28319 257 O 14 py Ryd( 3p) 0.00294 0.77994 258 O 14 py Ryd( 4p) 0.00006 1.17842 259 O 14 py Ryd( 5p) 0.00003 5.26981 260 O 14 pz Val( 2p) 1.36778 -0.25008 261 O 14 pz Ryd( 3p) 0.00090 0.55381 262 O 14 pz Ryd( 4p) 0.00003 0.95689 263 O 14 pz Ryd( 5p) 0.00001 4.97036 264 O 14 dxy Ryd( 3d) 0.00610 2.02944 265 O 14 dxy Ryd( 4d) 0.00002 6.99888 266 O 14 dxz Ryd( 3d) 0.00311 1.57234 267 O 14 dxz Ryd( 4d) 0.00002 6.81720 268 O 14 dyz Ryd( 3d) 0.00236 1.55561 269 O 14 dyz Ryd( 4d) 0.00001 6.79731 270 O 14 dx2y2 Ryd( 3d) 0.00543 1.84225 271 O 14 dx2y2 Ryd( 4d) 0.00009 7.01274 272 O 14 dz2 Ryd( 3d) 0.00202 1.75268 273 O 14 dz2 Ryd( 4d) 0.00001 6.87949 274 H 15 S Val( 1S) 0.76978 0.03834 275 H 15 S Ryd( 2S) 0.00139 0.94238 276 H 15 S Ryd( 3S) 0.00010 1.83171 277 H 15 px Ryd( 2p) 0.00011 2.03259 278 H 15 py Ryd( 2p) 0.00025 2.83464 279 H 15 pz Ryd( 2p) 0.00011 1.89438 280 H 16 S Val( 1S) 0.77894 0.01404 281 H 16 S Ryd( 2S) 0.00085 0.65373 282 H 16 S Ryd( 3S) 0.00009 2.16145 283 H 16 px Ryd( 2p) 0.00015 2.20245 284 H 16 py Ryd( 2p) 0.00013 2.03129 285 H 16 pz Ryd( 2p) 0.00018 2.50074 286 H 17 S Val( 1S) 0.77894 0.01404 287 H 17 S Ryd( 2S) 0.00085 0.65373 288 H 17 S Ryd( 3S) 0.00009 2.16145 289 H 17 px Ryd( 2p) 0.00015 2.20245 290 H 17 py Ryd( 2p) 0.00013 2.03129 291 H 17 pz Ryd( 2p) 0.00018 2.50074 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom O 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66677 1.99928 4.65625 0.01125 6.66677 C 2 0.56554 1.99928 3.40186 0.03331 5.43446 C 3 -0.15354 1.99892 4.13390 0.02073 6.15354 C 4 -0.17361 1.99908 4.15638 0.01815 6.17361 C 5 -0.20665 1.99915 4.18734 0.02016 6.20665 C 6 -0.17755 1.99915 4.15828 0.02012 6.17755 C 7 -0.20268 1.99915 4.18398 0.01955 6.20268 C 8 -0.15038 1.99906 4.13072 0.02060 6.15038 H 9 0.23094 0.00000 0.76720 0.00186 0.76906 H 10 0.20873 0.00000 0.78994 0.00133 0.79127 H 11 0.20711 0.00000 0.79164 0.00125 0.79289 H 12 0.20793 0.00000 0.79072 0.00135 0.79207 H 13 0.20777 0.00000 0.79082 0.00141 0.79223 O 14 -0.56439 1.99976 6.53769 0.02695 8.56439 H 15 0.22825 0.00000 0.76978 0.00197 0.77175 H 16 0.21965 0.00000 0.77894 0.00141 0.78035 H 17 0.21965 0.00000 0.77894 0.00141 0.78035 ======================================================================= * Total * 0.00000 17.99283 45.80437 0.20280 64.00000 Natural Population -------------------------------------------------------- Core 17.99283 ( 99.9602% of 18) Valence 45.80437 ( 99.5747% of 46) Natural Minimal Basis 63.79720 ( 99.6831% of 64) Natural Rydberg Basis 0.20280 ( 0.3169% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.85)2p( 2.56)4p( 0.02) C 3 [core]2S( 0.91)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.22)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.20)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.18)4p( 0.01) H 9 1S( 0.77) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) O 14 [core]2S( 1.69)2p( 4.84)3p( 0.01)3d( 0.02) H 15 1S( 0.77) H 16 1S( 0.78) H 17 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 60.13984 3.86016 9 19 0 4 5 5 0.46 2(2) 1.90 60.13984 3.86016 9 19 0 4 5 5 0.46 3(1) 1.80 60.52729 3.47271 9 18 0 5 3 4 0.46 4(2) 1.80 60.52729 3.47271 9 18 0 5 3 4 0.46 5(1) 1.70 60.52729 3.47271 9 18 0 5 3 4 0.46 6(2) 1.70 60.52729 3.47271 9 18 0 5 3 4 0.46 7(1) 1.60 61.83778 2.16222 9 20 0 3 1 4 0.44 8(2) 1.60 62.43769 1.56231 9 21 0 2 0 4 0.44 9(3) 1.60 62.39872 1.60128 9 21 0 2 0 4 0.46 10(4) 1.60 61.83778 2.16222 9 20 0 3 1 4 0.44 11(5) 1.60 62.43769 1.56231 9 21 0 2 0 4 0.44 12(6) 1.60 62.39872 1.60128 9 21 0 2 0 4 0.46 13(7) 1.60 61.83778 2.16222 9 20 0 3 1 4 0.44 14(8) 1.60 62.43769 1.56231 9 21 0 2 0 4 0.44 15(9) 1.60 62.39872 1.60128 9 21 0 2 0 4 0.46 16(1) 1.50 62.43769 1.56231 9 21 0 2 0 4 0.44 17(2) 1.50 62.39872 1.60128 9 21 0 2 0 4 0.46 18(3) 1.50 61.83778 2.16222 9 20 0 3 1 4 0.44 19(4) 1.50 62.43769 1.56231 9 21 0 2 0 4 0.44 20(5) 1.50 62.39872 1.60128 9 21 0 2 0 4 0.46 21(6) 1.50 61.83778 2.16222 9 20 0 3 1 4 0.44 22(7) 1.50 62.43769 1.56231 9 21 0 2 0 4 0.44 23(8) 1.50 62.39872 1.60128 9 21 0 2 0 4 0.46 24(9) 1.50 61.83778 2.16222 9 20 0 3 1 4 0.44 25(1) 1.60 62.43769 1.56231 9 21 0 2 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 17.99284 ( 99.960% of 18) Valence Lewis 44.44485 ( 96.619% of 46) ================== ============================ Total Lewis 62.43769 ( 97.559% of 64) ----------------------------------------------------- Valence non-Lewis 1.43748 ( 2.246% of 64) Rydberg non-Lewis 0.12483 ( 0.195% of 64) ================== ============================ Total non-Lewis 1.56231 ( 2.441% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98942) BD ( 1) C 1 - C 2 ( 50.99%) 0.7141* C 1 s( 28.25%)p 2.53( 71.61%)d 0.00( 0.14%) -0.0002 -0.5314 -0.0091 0.0024 -0.0004 0.7952 -0.0085 -0.0118 -0.0006 0.2888 0.0084 -0.0070 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0219 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0012 0.0173 0.0002 ( 49.01%) 0.7001* C 2 s( 34.23%)p 1.92( 65.73%)d 0.00( 0.03%) 0.0001 -0.5849 -0.0152 0.0023 0.0000 -0.7590 -0.0132 0.0116 0.0051 -0.2838 0.0172 -0.0036 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0035 0.0044 -0.0016 2. (1.98886) BD ( 1) C 1 - H 15 ( 61.41%) 0.7837* C 1 s( 24.61%)p 3.06( 75.32%)d 0.00( 0.07%) 0.0000 0.4960 -0.0047 0.0016 0.0003 0.0160 -0.0129 0.0047 0.0000 0.8676 0.0066 0.0062 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0208 -0.0068 -0.0152 -0.0019 ( 38.59%) 0.6212* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0010 0.0004 0.0012 -0.0155 0.0000 3. (1.97271) BD ( 1) C 1 - H 16 ( 60.69%) 0.7790* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.11%) -0.0001 0.4853 -0.0023 0.0012 -0.0003 0.4274 -0.0109 0.0032 -0.0008 -0.2851 -0.0111 0.0022 -0.0002 0.7066 0.0006 0.0016 0.0013 -0.0096 -0.0009 0.0156 0.0050 -0.0216 0.0018 0.0018 -0.0001 0.0147 0.0028 ( 39.31%) 0.6270* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 -0.0074 0.0044 -0.0122 4. (1.97271) BD ( 1) C 1 - H 17 ( 60.69%) 0.7790* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.11%) -0.0001 0.4853 -0.0023 0.0012 -0.0003 0.4274 -0.0109 0.0032 -0.0008 -0.2851 -0.0111 0.0022 -0.0002 -0.7066 -0.0006 -0.0016 -0.0013 -0.0096 -0.0009 -0.0156 -0.0050 0.0216 -0.0018 0.0018 -0.0001 0.0147 0.0028 ( 39.31%) 0.6270* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 -0.0074 0.0044 0.0122 5. (1.97766) BD ( 1) C 2 - C 3 ( 47.85%) 0.6917* C 2 s( 35.07%)p 1.85( 64.88%)d 0.00( 0.05%) -0.0002 -0.5921 -0.0122 -0.0044 -0.0013 0.1615 0.0030 -0.0008 -0.0028 0.7890 0.0112 -0.0115 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0076 0.0012 0.0000 0.0000 0.0000 0.0000 0.0188 -0.0036 0.0042 -0.0061 ( 52.15%) 0.7222* C 3 s( 30.56%)p 2.27( 69.38%)d 0.00( 0.06%) 0.0001 -0.5528 -0.0066 -0.0019 0.0003 -0.1664 -0.0068 0.0033 0.0012 -0.8159 -0.0177 0.0056 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0171 0.0105 0.0109 0.0030 6. (1.99496) BD ( 1) C 2 - O 14 ( 34.41%) 0.5866* C 2 s( 30.60%)p 2.26( 69.29%)d 0.00( 0.11%) 0.0000 0.5516 -0.0418 -0.0025 -0.0026 -0.6284 0.0406 0.0069 0.0012 0.5421 -0.0501 -0.0041 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0061 0.0000 0.0000 0.0000 0.0000 0.0065 0.0001 -0.0145 0.0056 ( 65.59%) 0.8099* O 14 s( 42.75%)p 1.33( 56.78%)d 0.01( 0.46%) 0.0000 0.6538 -0.0094 -0.0052 -0.0001 0.5665 -0.0140 0.0008 -0.0011 -0.4966 0.0085 -0.0002 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0592 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0073 0.0008 -0.0322 -0.0021 7. (1.97258) BD ( 2) C 2 - O 14 ( 32.56%) 0.5706* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0270 0.0201 0.0159 0.0000 0.0000 -0.0294 -0.0050 0.0225 0.0023 0.0000 0.0000 0.0000 0.0000 ( 67.44%) 0.8212* O 14 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0158 0.0037 -0.0026 0.0000 0.0000 0.0465 0.0003 -0.0412 -0.0002 0.0000 0.0000 0.0000 0.0000 8. (1.97508) BD ( 1) C 3 - C 4 ( 50.85%) 0.7131* C 3 s( 34.92%)p 1.86( 64.99%)d 0.00( 0.09%) -0.0001 0.5909 -0.0083 -0.0009 0.0000 0.6116 -0.0185 -0.0047 0.0001 -0.5248 -0.0061 0.0034 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.0142 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0017 -0.0230 0.0002 ( 49.15%) 0.7011* C 4 s( 35.60%)p 1.81( 64.30%)d 0.00( 0.10%) 0.0000 0.5966 -0.0051 -0.0004 0.0012 -0.5691 -0.0096 0.0114 -0.0028 0.5641 -0.0234 -0.0087 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0049 -0.0004 -0.0252 0.0041 9. (1.64381) BD ( 2) C 3 - C 4 ( 52.39%) 0.7238* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0006 0.0128 0.0030 0.0000 0.0000 0.0082 0.0030 -0.0031 -0.0087 0.0000 0.0000 0.0000 0.0000 ( 47.61%) 0.6900* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0124 0.0180 0.0029 0.0000 0.0000 -0.0160 -0.0046 0.0044 0.0019 0.0000 0.0000 0.0000 0.0000 10. (1.97274) BD ( 1) C 3 - C 8 ( 51.17%) 0.7154* C 3 s( 34.42%)p 1.90( 65.50%)d 0.00( 0.08%) 0.0000 0.5867 -0.0048 -0.0009 0.0002 -0.7727 0.0146 0.0056 -0.0011 -0.2398 -0.0122 0.0023 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0077 0.0082 0.0000 0.0000 0.0000 0.0000 0.0060 0.0121 -0.0217 -0.0003 ( 48.83%) 0.6988* C 8 s( 34.95%)p 1.86( 64.94%)d 0.00( 0.11%) 0.0001 0.5911 -0.0059 -0.0011 0.0013 0.7593 0.0014 -0.0134 0.0026 0.2685 -0.0254 -0.0032 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0060 0.0073 0.0000 0.0000 0.0000 0.0000 0.0163 0.0081 -0.0262 0.0040 11. (1.97869) BD ( 1) C 4 - C 5 ( 50.29%) 0.7091* C 4 s( 35.99%)p 1.78( 63.91%)d 0.00( 0.10%) 0.0000 0.5997 -0.0163 0.0002 0.0001 -0.1483 -0.0355 0.0070 -0.0012 -0.7843 0.0253 0.0091 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0108 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0126 -0.0105 -0.0247 0.0043 ( 49.71%) 0.7051* C 5 s( 35.70%)p 1.80( 64.18%)d 0.00( 0.12%) 0.0001 0.5974 -0.0118 0.0000 0.0003 0.1956 -0.0442 -0.0021 -0.0009 0.7755 -0.0090 0.0125 0.0016 0.0000 0.0000 0.0000 0.0000 0.0023 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0186 -0.0087 -0.0263 0.0048 12. (1.97809) BD ( 1) C 4 - H 13 ( 60.44%) 0.7774* C 4 s( 28.28%)p 2.53( 71.67%)d 0.00( 0.05%) -0.0004 0.5315 0.0173 0.0001 -0.0012 0.8077 0.0085 0.0010 -0.0021 0.2533 0.0082 -0.0023 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0105 0.0048 0.0000 0.0000 0.0000 0.0000 0.0116 0.0094 -0.0095 -0.0033 ( 39.56%) 0.6290* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0006 -0.0202 -0.0054 0.0000 13. (1.97927) BD ( 1) C 5 - C 6 ( 50.10%) 0.7078* C 5 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0000 0.5975 -0.0126 -0.0005 -0.0002 -0.7526 0.0062 -0.0127 -0.0008 -0.2704 0.0445 0.0013 0.0016 0.0000 0.0000 0.0000 0.0000 0.0056 0.0074 0.0000 0.0000 0.0000 0.0000 0.0172 0.0074 -0.0254 0.0043 ( 49.90%) 0.7064* C 6 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5979 -0.0120 -0.0002 0.0004 0.7695 -0.0304 -0.0097 0.0001 0.2167 0.0326 -0.0081 0.0016 0.0000 0.0000 0.0000 0.0000 0.0141 0.0047 0.0000 0.0000 0.0000 0.0000 0.0116 0.0094 -0.0256 0.0045 14. (1.65100) BD ( 2) C 5 - C 6 ( 51.19%) 0.7155* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0175 -0.0152 0.0022 0.0000 0.0000 -0.0144 -0.0060 0.0068 -0.0011 0.0000 0.0000 0.0000 0.0000 ( 48.81%) 0.6987* 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 0.9996 0.0172 0.0156 0.0025 0.0000 0.0000 0.0092 0.0059 0.0140 0.0022 0.0000 0.0000 0.0000 0.0000 15. (1.97944) BD ( 1) C 5 - H 12 ( 60.47%) 0.7776* C 5 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) -0.0004 0.5331 0.0202 0.0003 -0.0001 0.6264 0.0128 -0.0012 -0.0016 -0.5677 -0.0107 0.0016 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0023 0.0008 -0.0067 -0.0043 ( 39.53%) 0.6287* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 -0.0154 0.0136 0.0000 16. (1.97940) BD ( 1) C 6 - C 7 ( 50.04%) 0.7074* C 6 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0000 0.5975 -0.0114 -0.0009 0.0003 -0.6098 0.0414 0.0056 0.0007 0.5173 0.0179 -0.0115 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.0102 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0025 -0.0258 0.0047 ( 49.96%) 0.7069* C 7 s( 35.53%)p 1.81( 64.36%)d 0.00( 0.11%) 0.0000 0.5959 -0.0138 0.0000 -0.0004 0.5727 0.0125 0.0121 0.0008 -0.5599 0.0431 -0.0044 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0171 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0074 -0.0012 -0.0253 0.0045 17. (1.97977) BD ( 1) C 6 - H 11 ( 60.42%) 0.7773* C 6 s( 28.40%)p 2.52( 71.56%)d 0.00( 0.05%) 0.0004 -0.5325 -0.0192 -0.0010 0.0007 0.1802 0.0035 0.0005 -0.0004 0.8263 0.0162 0.0023 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0154 0.0093 0.0068 0.0044 ( 39.58%) 0.6291* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 -0.0044 -0.0203 0.0000 18. (1.97913) BD ( 1) C 7 - C 8 ( 49.91%) 0.7065* C 7 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0001 0.5989 -0.0096 -0.0004 0.0005 0.1449 0.0355 0.0076 0.0015 0.7855 -0.0255 0.0109 0.0007 0.0000 0.0000 0.0000 0.0000 0.0125 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.0101 -0.0252 0.0043 ( 50.09%) 0.7078* C 8 s( 36.06%)p 1.77( 63.83%)d 0.00( 0.10%) 0.0000 0.6002 -0.0194 0.0002 0.0002 -0.1942 0.0444 -0.0017 0.0005 -0.7736 0.0059 0.0114 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0023 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0094 -0.0241 0.0033 19. (1.65030) BD ( 2) C 7 - C 8 ( 52.09%) 0.7218* 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 0.0194 -0.0168 0.0035 0.0000 0.0000 0.0135 0.0016 0.0102 0.0048 0.0000 0.0000 0.0000 0.0000 ( 47.91%) 0.6921* C 8 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 0.9996 0.0115 0.0190 0.0022 0.0000 0.0000 0.0092 -0.0020 -0.0165 -0.0062 0.0000 0.0000 0.0000 0.0000 20. (1.97952) BD ( 1) C 7 - H 10 ( 60.52%) 0.7779* C 7 s( 28.47%)p 2.51( 71.49%)d 0.00( 0.04%) 0.0004 -0.5332 -0.0194 -0.0001 0.0001 0.8052 0.0151 -0.0019 -0.0018 0.2573 0.0056 -0.0010 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0097 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0082 0.0068 0.0042 ( 39.48%) 0.6283* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0009 -0.0196 -0.0060 0.0000 21. (1.97743) BD ( 1) C 8 - H 9 ( 61.66%) 0.7853* C 8 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.04%) 0.0004 -0.5370 -0.0198 -0.0007 0.0013 0.6198 0.0094 0.0031 -0.0003 -0.5714 -0.0078 0.0007 0.0037 0.0000 0.0000 0.0000 0.0000 0.0155 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0096 0.0030 ( 38.34%) 0.6192* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 -0.0007 -0.0143 0.0155 0.0000 22. (1.99928) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99928) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99892) CR ( 1) C 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99916) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99915) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99907) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99976) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.97896) LP ( 1) O 14 s( 57.17%)p 0.75( 42.73%)d 0.00( 0.10%) -0.0004 0.7561 0.0053 0.0031 0.0001 -0.4753 0.0038 0.0004 -0.0034 0.4486 0.0005 0.0016 0.0029 0.0000 0.0000 0.0000 0.0000 0.0260 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0003 0.0179 0.0005 32. (1.89332) LP ( 2) O 14 s( 0.03%)p99.99( 99.69%)d 8.24( 0.28%) 0.0000 0.0182 -0.0022 -0.0016 0.0000 -0.6699 -0.0139 0.0024 -0.0003 -0.7401 -0.0128 0.0024 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0525 0.0032 -0.0003 0.0000 33. (0.00232) RY*( 1) C 1 s( 7.23%)p12.29( 88.91%)d 0.53( 3.86%) 0.0000 -0.0030 0.2684 0.0160 0.0010 0.0014 0.4280 -0.0025 -0.0620 0.0182 -0.8347 -0.0709 0.0037 0.0000 0.0000 0.0000 0.0000 -0.1280 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0144 0.1288 0.0725 -0.0116 34. (0.00109) RY*( 2) C 1 s( 19.26%)p 2.84( 54.74%)d 1.35( 26.00%) 0.0000 0.0094 0.0747 0.4322 0.0114 0.0094 0.6189 0.1348 0.0223 0.0040 0.3758 0.0019 -0.0662 0.0000 0.0000 0.0000 0.0000 -0.3665 0.1718 0.0000 0.0000 0.0000 0.0000 0.2751 -0.1056 -0.0889 0.0379 35. (0.00055) RY*( 3) C 1 s( 20.25%)p 1.36( 27.48%)d 2.58( 52.27%) 0.0000 0.0120 0.4470 0.0435 -0.0243 0.0146 0.3500 -0.1102 -0.0067 -0.0062 0.3082 -0.1800 0.1115 0.0000 0.0000 0.0000 0.0000 0.5162 -0.2460 0.0000 0.0000 0.0000 0.0000 -0.3597 0.2528 0.0422 -0.0262 36. (0.00031) RY*( 4) C 1 s( 0.00%)p 1.00( 44.38%)d 1.25( 55.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.5944 -0.1190 0.2762 0.0000 0.0000 0.4635 0.1556 0.4779 -0.2978 0.0000 0.0000 0.0000 0.0000 37. (0.00021) RY*( 5) C 1 s( 7.40%)p 7.09( 52.50%)d 5.42( 40.10%) 0.0000 0.0012 0.2317 0.1422 0.0108 -0.0123 -0.3192 0.1609 -0.1361 -0.0125 0.0236 -0.5991 -0.1374 0.0000 0.0000 0.0000 0.0000 -0.3631 0.0639 0.0000 0.0000 0.0000 0.0000 -0.3065 0.1258 -0.3127 0.2397 38. (0.00017) RY*( 6) C 1 s( 0.00%)p 1.00( 11.96%)d 7.36( 88.04%) 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 0.0324 -0.2979 0.1664 -0.0455 0.0000 0.0000 -0.4367 -0.2339 0.6533 -0.4564 0.0000 0.0000 0.0000 0.0000 39. (0.00015) RY*( 7) C 1 s( 14.16%)p 3.31( 46.94%)d 2.75( 38.90%) 0.0000 -0.0049 -0.2525 0.2728 -0.0585 0.0200 0.0120 0.1605 0.3523 0.0019 -0.1932 -0.3390 0.4084 0.0000 0.0000 0.0000 0.0000 0.3813 -0.0888 0.0000 0.0000 0.0000 0.0000 0.2245 -0.2027 -0.3574 0.1286 40. (0.00006) RY*( 8) C 1 s( 15.03%)p 3.64( 54.65%)d 2.02( 30.32%) 41. (0.00003) RY*( 9) C 1 s( 50.05%)p 0.37( 18.56%)d 0.63( 31.38%) 42. (0.00003) RY*(10) C 1 s( 0.00%)p 1.00( 42.24%)d 1.37( 57.76%) 43. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 77.54%)d 0.29( 22.46%) 44. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 98.09%)d 0.02( 1.91%) 45. (0.00001) RY*(13) C 1 s( 45.84%)p 0.87( 40.06%)d 0.31( 14.10%) 46. (0.00000) RY*(14) C 1 s( 0.22%)p 2.66( 0.59%)d99.99( 99.19%) 47. (0.00000) RY*(15) C 1 s( 98.84%)p 0.01( 1.10%)d 0.00( 0.06%) 48. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 25.88%)d 2.86( 74.12%) 49. (0.00000) RY*(17) C 1 s( 3.82%)p10.05( 38.35%)d15.15( 57.83%) 50. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 51. (0.00000) RY*(19) C 1 s( 3.18%)p27.66( 88.04%)d 2.76( 8.78%) 52. (0.00000) RY*(20) C 1 s( 1.85%)p 0.60( 1.11%)d52.46( 97.04%) 53. (0.00001) RY*(21) C 1 s( 12.03%)p 6.77( 81.41%)d 0.54( 6.55%) 54. (0.00000) RY*(22) C 1 s( 0.88%)p 6.62( 5.80%)d99.99( 93.33%) 55. (0.01600) RY*( 1) C 2 s( 12.18%)p 7.20( 87.68%)d 0.01( 0.14%) 0.0000 0.0484 0.3450 -0.0055 -0.0198 -0.0339 -0.7576 0.0108 0.0168 0.0433 0.5468 -0.0192 -0.0045 0.0000 0.0000 0.0000 0.0000 -0.0355 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0042 -0.0005 -0.0029 56. (0.00400) RY*( 2) C 2 s( 1.91%)p39.10( 74.67%)d12.26( 23.42%) 0.0000 0.0158 -0.0685 0.1186 -0.0093 0.0022 0.4760 0.0877 -0.0343 0.0130 0.6952 0.1664 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0627 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.4715 0.0676 0.0180 0.0554 57. (0.00195) RY*( 3) C 2 s( 12.08%)p 3.41( 41.25%)d 3.86( 46.67%) 0.0000 0.0076 0.3449 -0.0398 -0.0143 -0.0235 0.3984 -0.2346 0.0657 -0.0104 0.3400 -0.2783 0.0265 0.0000 0.0000 0.0000 0.0000 0.0781 -0.0187 0.0000 0.0000 0.0000 0.0000 0.6758 -0.0413 -0.0152 -0.0388 58. (0.00141) RY*( 4) C 2 s( 0.00%)p 1.00( 39.11%)d 1.56( 60.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 0.5647 -0.1766 0.1977 0.0000 0.0000 -0.5463 -0.1175 0.4999 0.2162 0.0000 0.0000 0.0000 0.0000 59. (0.00072) RY*( 5) C 2 s( 27.09%)p 1.36( 36.89%)d 1.33( 36.02%) 0.0000 -0.0058 0.5194 0.0235 0.0249 -0.0313 0.0799 -0.3440 0.1315 0.0282 -0.1747 0.3824 -0.2198 0.0000 0.0000 0.0000 0.0000 0.5331 -0.0864 0.0000 0.0000 0.0000 0.0000 -0.2503 -0.0113 0.0678 0.0335 60. (0.00062) RY*( 6) C 2 s( 0.00%)p 1.00( 19.51%)d 4.12( 80.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 -0.4300 -0.0370 -0.0939 0.0000 0.0000 0.3321 0.1101 0.7712 0.2960 0.0000 0.0000 0.0000 0.0000 61. (0.00034) RY*( 7) C 2 s( 29.05%)p 1.10( 31.91%)d 1.34( 39.05%) 0.0000 -0.0083 0.4676 -0.2589 0.0684 0.0046 0.1132 -0.1573 0.1656 0.0023 -0.1833 -0.2780 0.3784 0.0000 0.0000 0.0000 0.0000 -0.4934 -0.0075 0.0000 0.0000 0.0000 0.0000 -0.3745 -0.0592 0.0459 -0.0343 62. (0.00028) RY*( 8) C 2 s( 23.20%)p 3.02( 69.98%)d 0.29( 6.82%) 0.0000 -0.0075 0.4743 0.0739 0.0388 -0.0047 0.1208 0.6957 -0.3597 0.0037 -0.1293 0.2336 -0.0210 0.0000 0.0000 0.0000 0.0000 -0.1184 -0.0570 0.0000 0.0000 0.0000 0.0000 0.1508 -0.0264 0.0179 0.1649 63. (0.00012) RY*( 9) C 2 s( 12.18%)p 1.71( 20.79%)d 5.50( 67.03%) 0.0000 0.0005 -0.0343 0.0995 0.3327 0.0021 -0.0241 -0.2001 0.0179 -0.0038 -0.0178 -0.0477 -0.4054 0.0000 0.0000 0.0000 0.0000 -0.3187 -0.0270 0.0000 0.0000 0.0000 0.0000 0.0680 0.1764 0.4733 0.5553 64. (0.00006) RY*(10) C 2 s( 21.73%)p 2.68( 58.25%)d 0.92( 20.03%) 65. (0.00004) RY*(11) C 2 s( 0.00%)p 1.00( 42.44%)d 1.36( 57.56%) 66. (0.00005) RY*(12) C 2 s( 53.90%)p 0.27( 14.46%)d 0.59( 31.64%) 67. (0.00001) RY*(13) C 2 s( 8.61%)p 0.93( 8.05%)d 9.67( 83.34%) 68. (0.00001) RY*(14) C 2 s( 7.01%)p 3.33( 23.36%)d 9.93( 69.63%) 69. (0.00000) RY*(15) C 2 s( 63.46%)p 0.01( 0.57%)d 0.57( 35.97%) 70. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 71. (0.00000) RY*(17) C 2 s( 22.72%)p 1.48( 33.66%)d 1.92( 43.62%) 72. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 73. (0.00001) RY*(19) C 2 s( 4.46%)p20.17( 90.02%)d 1.24( 5.52%) 74. (0.00000) RY*(20) C 2 s( 0.51%)p16.88( 8.57%)d99.99( 90.93%) 75. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 76. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 97.78%)d 0.02( 2.22%) 77. (0.00693) RY*( 1) C 3 s( 1.65%)p55.60( 91.47%)d 4.18( 6.88%) 0.0000 0.0018 0.1279 0.0045 0.0077 0.0090 0.0273 0.0100 -0.0212 0.0194 -0.9546 0.0177 -0.0384 0.0000 0.0000 0.0000 0.0000 0.0316 -0.1237 0.0000 0.0000 0.0000 0.0000 -0.0536 0.1900 0.1065 -0.0468 78. (0.00522) RY*( 2) C 3 s( 1.72%)p54.61( 93.81%)d 2.61( 4.48%) 0.0000 0.0004 0.1202 -0.0521 -0.0042 0.0196 0.9657 0.0041 -0.0507 -0.0146 0.0376 -0.0230 0.0196 0.0000 0.0000 0.0000 0.0000 0.1194 -0.1108 0.0000 0.0000 0.0000 0.0000 0.0575 -0.1192 0.0268 0.0023 79. (0.00116) RY*( 3) C 3 s( 57.37%)p 0.17( 9.48%)d 0.58( 33.15%) 0.0000 0.0076 0.7566 -0.0352 -0.0005 0.0002 -0.1805 0.0370 0.1359 -0.0125 0.1588 -0.1262 -0.0324 0.0000 0.0000 0.0000 0.0000 0.5138 -0.1699 0.0000 0.0000 0.0000 0.0000 0.1002 0.0840 0.1468 -0.0030 80. (0.00092) RY*( 4) C 3 s( 0.00%)p 1.00( 81.59%)d 0.23( 18.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.8906 0.0970 0.1150 0.0000 0.0000 0.2289 -0.2125 0.2368 -0.1746 0.0000 0.0000 0.0000 0.0000 81. (0.00080) RY*( 5) C 3 s( 12.05%)p 0.43( 5.19%)d 6.87( 82.76%) 0.0000 0.0150 0.3132 0.1481 0.0157 -0.0021 -0.0248 -0.0350 -0.0125 0.0019 -0.0768 -0.1716 0.1208 0.0000 0.0000 0.0000 0.0000 -0.5103 0.2444 0.0000 0.0000 0.0000 0.0000 0.5549 -0.3354 0.2520 -0.1532 82. (0.00060) RY*( 6) C 3 s( 10.89%)p 2.88( 31.33%)d 5.30( 57.77%) 0.0000 -0.0009 0.3297 -0.0146 -0.0030 0.0077 0.0829 0.3604 -0.3803 -0.0095 0.0836 -0.1320 0.0856 0.0000 0.0000 0.0000 0.0000 -0.2723 0.4341 0.0000 0.0000 0.0000 0.0000 -0.4133 0.3779 -0.0034 0.0376 83. (0.00047) RY*( 7) C 3 s( 0.00%)p 1.00( 2.48%)d39.26( 97.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.0047 -0.1521 -0.0403 0.0000 0.0000 0.7051 0.5909 -0.2452 -0.2621 0.0000 0.0000 0.0000 0.0000 84. (0.00025) RY*( 8) C 3 s( 0.00%)p 1.00( 12.33%)d 7.11( 87.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.1230 0.3264 0.0408 0.0000 0.0000 0.0917 0.4199 0.7897 0.2613 0.0000 0.0000 0.0000 0.0000 85. (0.00025) RY*( 9) C 3 s( 6.29%)p 8.54( 53.71%)d 6.36( 39.99%) 0.0000 -0.0046 0.2405 0.0690 -0.0174 -0.0143 0.0333 -0.6707 0.1220 0.0006 0.0843 -0.0620 0.2452 0.0000 0.0000 0.0000 0.0000 -0.3955 -0.3158 0.0000 0.0000 0.0000 0.0000 -0.2847 0.2158 -0.1262 0.0171 86. (0.00011) RY*(10) C 3 s( 17.24%)p 0.67( 11.63%)d 4.13( 71.14%) 0.0000 -0.0183 0.0573 0.3976 -0.1030 0.0101 0.0194 0.0335 -0.1651 0.0142 -0.0437 0.1491 0.2511 0.0000 0.0000 0.0000 0.0000 0.1343 0.0487 0.0000 0.0000 0.0000 0.0000 0.4299 0.2651 -0.6563 0.0721 87. (0.00009) RY*(11) C 3 s( 41.22%)p 0.12( 5.12%)d 1.30( 53.66%) 88. (0.00007) RY*(12) C 3 s( 20.89%)p 1.17( 24.49%)d 2.61( 54.62%) 89. (0.00008) RY*(13) C 3 s( 2.18%)p36.14( 78.71%)d 8.78( 19.11%) 90. (0.00005) RY*(14) C 3 s( 0.00%)p 1.00( 14.58%)d 5.86( 85.42%) 91. (0.00004) RY*(15) C 3 s( 15.52%)p 4.49( 69.68%)d 0.95( 14.80%) 92. (0.00004) RY*(16) C 3 s( 8.44%)p 7.06( 59.59%)d 3.79( 31.97%) 93. (0.00002) RY*(17) C 3 s( 0.69%)p91.90( 63.35%)d52.16( 35.96%) 94. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 10.21%)d 8.79( 89.79%) 95. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 97.68%)d 0.02( 2.32%) 96. (0.00000) RY*(20) C 3 s( 96.98%)p 0.02( 1.80%)d 0.01( 1.22%) 97. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 81.14%)d 0.23( 18.86%) 98. (0.00000) RY*(22) C 3 s( 6.98%)p 0.11( 0.77%)d13.21( 92.25%) 99. (0.00601) RY*( 1) C 4 s( 1.02%)p89.05( 90.92%)d 7.89( 8.06%) 0.0000 -0.0194 0.0923 0.0291 0.0218 0.0221 -0.9052 0.0913 -0.0241 0.0126 -0.2817 -0.0294 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0303 -0.1751 0.0000 0.0000 0.0000 0.0000 0.0248 -0.2174 0.0312 -0.0109 100. (0.00184) RY*( 2) C 4 s( 3.10%)p30.39( 94.14%)d 0.89( 2.77%) 0.0000 0.0111 0.1652 0.0596 0.0042 0.0078 0.2597 -0.0439 -0.0434 -0.0332 -0.9016 0.1264 0.2001 0.0000 0.0000 0.0000 0.0000 -0.0270 0.0661 0.0000 0.0000 0.0000 0.0000 -0.1357 0.0410 -0.0453 0.0201 101. (0.00105) RY*( 3) C 4 s( 0.00%)p 1.00( 81.67%)d 0.22( 18.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 0.8648 0.2426 0.0993 0.0000 0.0000 0.3756 -0.1131 0.1069 -0.1343 0.0000 0.0000 0.0000 0.0000 102. (0.00090) RY*( 4) C 4 s( 36.12%)p 0.26( 9.21%)d 1.51( 54.67%) 0.0000 0.0031 0.5988 -0.0263 0.0436 -0.0082 -0.1538 -0.0880 0.1513 0.0003 0.1512 0.0638 -0.1042 0.0000 0.0000 0.0000 0.0000 -0.4610 0.3953 0.0000 0.0000 0.0000 0.0000 -0.3549 0.2235 0.0182 -0.0411 103. (0.00058) RY*( 5) C 4 s( 14.04%)p 3.63( 50.97%)d 2.49( 34.99%) 0.0000 0.0008 0.3737 -0.0238 -0.0144 -0.0081 0.0481 0.0000 -0.0235 -0.0123 0.0736 -0.6165 0.3481 0.0000 0.0000 0.0000 0.0000 0.2222 -0.4350 0.0000 0.0000 0.0000 0.0000 -0.1743 0.2837 -0.0075 -0.0197 104. (0.00043) RY*( 6) C 4 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0745 -0.0723 0.0920 0.0000 0.0000 -0.2306 -0.1582 0.7870 0.5321 0.0000 0.0000 0.0000 0.0000 105. (0.00024) RY*( 7) C 4 s( 12.68%)p 2.23( 28.25%)d 4.66( 59.07%) 0.0000 -0.0093 0.2750 -0.2208 -0.0488 -0.0016 0.0895 -0.2921 0.1649 -0.0138 -0.0736 -0.3367 -0.2073 0.0000 0.0000 0.0000 0.0000 -0.0667 0.0871 0.0000 0.0000 0.0000 0.0000 0.4390 -0.3801 -0.4091 0.2722 106. (0.00015) RY*( 8) C 4 s( 42.77%)p 0.89( 38.08%)d 0.45( 19.15%) 0.0000 -0.0041 0.0188 0.6487 -0.0808 0.0089 0.1388 0.4224 0.3111 -0.0127 -0.0415 -0.1631 -0.2405 0.0000 0.0000 0.0000 0.0000 -0.3171 -0.2367 0.0000 0.0000 0.0000 0.0000 0.0429 -0.1181 -0.1091 -0.0848 107. (0.00015) RY*( 9) C 4 s( 14.63%)p 0.50( 7.31%)d 5.34( 78.06%) 0.0000 0.0271 0.3721 -0.0830 0.0133 -0.0221 0.1168 0.0044 0.1636 -0.0161 -0.0487 0.1059 -0.1356 0.0000 0.0000 0.0000 0.0000 0.1353 -0.0846 0.0000 0.0000 0.0000 0.0000 0.4621 -0.0534 0.6480 -0.3447 108. (0.00009) RY*(10) C 4 s( 0.00%)p 1.00( 31.91%)d 2.13( 68.09%) 109. (0.00007) RY*(11) C 4 s( 17.90%)p 3.18( 56.96%)d 1.40( 25.14%) 110. (0.00005) RY*(12) C 4 s( 13.61%)p 1.92( 26.09%)d 4.43( 60.30%) 111. (0.00004) RY*(13) C 4 s( 30.11%)p 0.58( 17.57%)d 1.74( 52.33%) 112. (0.00002) RY*(14) C 4 s( 11.14%)p 4.43( 49.38%)d 3.54( 39.48%) 113. (0.00002) RY*(15) C 4 s( 10.78%)p 7.07( 76.21%)d 1.21( 13.01%) 114. (0.00003) RY*(16) C 4 s( 0.00%)p 1.00( 69.94%)d 0.43( 30.06%) 115. (0.00000) RY*(17) C 4 s( 89.25%)p 0.08( 6.98%)d 0.04( 3.78%) 116. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 16.15%)d 5.19( 83.85%) 117. (0.00001) RY*(19) C 4 s( 2.82%)p16.53( 46.58%)d17.96( 50.60%) 118. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 94.85%)d 0.05( 5.15%) 119. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 3.58%)d26.91( 96.42%) 120. (0.00000) RY*(22) C 4 s( 0.17%)p 8.48( 1.46%)d99.99( 98.36%) 121. (0.00663) RY*( 1) C 5 s( 0.19%)p99.99( 89.64%)d54.23( 10.17%) 0.0000 -0.0212 0.0359 -0.0105 0.0049 0.0225 -0.7236 -0.0373 -0.0160 -0.0241 0.6053 0.0488 0.0362 0.0000 0.0000 0.0000 0.0000 -0.0967 0.2962 0.0000 0.0000 0.0000 0.0000 0.0261 -0.0385 0.0468 -0.0157 122. (0.00219) RY*( 2) C 5 s( 0.33%)p99.99( 99.52%)d 0.46( 0.15%) 0.0000 -0.0006 0.0556 -0.0132 -0.0057 0.0316 0.6212 0.0828 -0.1503 0.0363 0.7352 0.0970 -0.1662 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0127 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0097 0.0207 -0.0108 123. (0.00093) RY*( 3) C 5 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 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 -0.0126 0.8735 -0.1873 0.1105 0.0000 0.0000 0.3293 -0.1101 -0.2389 0.1095 0.0000 0.0000 0.0000 0.0000 124. (0.00075) RY*( 4) C 5 s( 57.70%)p 0.11( 6.34%)d 0.62( 35.96%) 0.0000 0.0091 0.7579 -0.0494 0.0120 -0.0133 -0.1070 0.0924 0.1904 0.0078 0.0507 0.0460 -0.0471 0.0000 0.0000 0.0000 0.0000 0.4676 -0.3231 0.0000 0.0000 0.0000 0.0000 0.0147 -0.0893 0.1332 -0.1027 125. (0.00058) RY*( 5) C 5 s( 0.92%)p48.56( 44.78%)d58.87( 54.29%) 0.0000 0.0033 0.0804 -0.0502 -0.0150 0.0026 -0.0612 -0.3763 -0.1862 0.0039 0.0313 -0.4536 -0.2471 0.0000 0.0000 0.0000 0.0000 0.0846 -0.0509 0.0000 0.0000 0.0000 0.0000 -0.3272 0.6468 0.0760 -0.0442 126. (0.00034) RY*( 6) C 5 s( 0.00%)p 1.00( 1.51%)d65.17( 98.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0996 -0.0714 0.0036 0.0000 0.0000 0.5276 0.4346 0.4698 0.5450 0.0000 0.0000 0.0000 0.0000 127. (0.00017) RY*( 7) C 5 s( 50.03%)p 0.29( 14.61%)d 0.71( 35.36%) 0.0000 -0.0028 0.4380 0.5541 -0.0380 -0.0113 0.1082 -0.1117 0.1196 0.0067 -0.1605 0.1275 -0.2558 0.0000 0.0000 0.0000 0.0000 -0.2708 0.5060 0.0000 0.0000 0.0000 0.0000 -0.0093 0.0547 -0.1454 0.0040 128. (0.00011) RY*( 8) C 5 s( 14.37%)p 0.36( 5.14%)d 5.60( 80.48%) 0.0000 -0.0235 -0.1998 0.3201 0.0291 0.0231 -0.0389 -0.1328 -0.0787 -0.0193 0.0818 0.1013 0.0909 0.0000 0.0000 0.0000 0.0000 0.6423 0.0405 0.0000 0.0000 0.0000 0.0000 -0.0763 0.0121 -0.5855 0.2044 129. (0.00007) RY*( 9) C 5 s( 38.74%)p 0.51( 19.88%)d 1.07( 41.38%) 130. (0.00004) RY*(10) C 5 s( 2.45%)p23.90( 58.62%)d15.87( 38.93%) 131. (0.00001) RY*(11) C 5 s( 3.35%)p18.60( 62.38%)d10.21( 34.26%) 132. (0.00001) RY*(12) C 5 s( 6.93%)p 7.38( 51.14%)d 6.05( 41.92%) 133. (0.00001) RY*(13) C 5 s( 4.94%)p12.57( 62.09%)d 6.67( 32.97%) 134. (0.00002) RY*(14) C 5 s( 2.43%)p23.25( 56.41%)d16.96( 41.16%) 135. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 99.18%)d 0.01( 0.82%) 136. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 9.37%)d 9.67( 90.63%) 137. (0.00001) RY*(17) C 5 s( 0.00%)p 1.00( 8.73%)d10.46( 91.27%) 138. (0.00001) RY*(18) C 5 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 139. (0.00001) RY*(19) C 5 s( 26.16%)p 0.78( 20.32%)d 2.05( 53.52%) 140. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 141. (0.00000) RY*(21) C 5 s( 89.53%)p 0.07( 6.01%)d 0.05( 4.47%) 142. (0.00000) RY*(22) C 5 s( 2.04%)p 1.59( 3.25%)d46.38( 94.71%) 143. (0.00651) RY*( 1) C 6 s( 1.35%)p66.76( 90.24%)d 6.22( 8.41%) 0.0000 -0.0207 0.1118 -0.0202 0.0134 -0.0059 0.2045 -0.0125 0.0085 -0.0308 0.9235 -0.0723 0.0365 0.0000 0.0000 0.0000 0.0000 0.0247 -0.1178 0.0000 0.0000 0.0000 0.0000 -0.0496 0.2534 0.0492 -0.0229 144. (0.00217) RY*( 2) C 6 s( 0.02%)p99.99( 99.37%)d31.85( 0.61%) 0.0000 0.0001 0.0113 0.0077 0.0019 -0.0470 -0.9397 0.0724 0.2391 0.0103 0.2071 -0.0172 -0.0532 0.0000 0.0000 0.0000 0.0000 -0.0566 0.0458 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0199 0.0025 -0.0031 145. (0.00097) RY*( 3) C 6 s( 44.77%)p 0.05( 2.12%)d 1.19( 53.10%) 0.0000 0.0075 0.6651 -0.0662 0.0301 0.0033 0.0270 0.0321 -0.0244 0.0103 0.0751 0.0747 -0.0870 0.0000 0.0000 0.0000 0.0000 -0.2369 0.1534 0.0000 0.0000 0.0000 0.0000 0.5470 -0.3760 0.0658 -0.0802 146. (0.00082) RY*( 4) C 6 s( 0.00%)p 1.00( 78.12%)d 0.28( 21.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.8582 0.1783 0.1135 0.0000 0.0000 -0.1605 -0.0033 -0.4038 0.1731 0.0000 0.0000 0.0000 0.0000 147. (0.00068) RY*( 5) C 6 s( 0.00%)p 1.00( 50.66%)d 0.97( 49.34%) 0.0000 0.0000 -0.0005 0.0007 -0.0001 -0.0031 0.0610 -0.6541 0.2258 0.0003 -0.0030 0.1462 -0.0521 0.0000 0.0000 0.0000 0.0000 -0.3174 0.5665 0.0000 0.0000 0.0000 0.0000 -0.1104 0.2440 -0.0007 -0.0019 148. (0.00037) RY*( 6) C 6 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0490 -0.0054 0.0093 0.0000 0.0000 0.7182 0.6462 -0.2308 -0.1042 0.0000 0.0000 0.0000 0.0000 149. (0.00016) RY*( 7) C 6 s( 56.99%)p 0.27( 15.11%)d 0.49( 27.90%) 0.0000 -0.0043 0.4915 0.5725 -0.0252 0.0035 -0.0294 -0.0439 -0.0589 0.0105 -0.1839 -0.2005 -0.2659 0.0000 0.0000 0.0000 0.0000 0.0215 -0.1959 0.0000 0.0000 0.0000 0.0000 -0.1292 0.4284 -0.1983 0.0245 150. (0.00012) RY*( 8) C 6 s( 37.17%)p 0.08( 2.98%)d 1.61( 59.85%) 0.0000 0.0197 0.4463 -0.4084 -0.0733 0.0082 -0.0142 0.0258 0.0141 0.0318 -0.1127 0.0862 -0.0866 0.0000 0.0000 0.0000 0.0000 0.2316 0.0103 0.0000 0.0000 0.0000 0.0000 -0.5663 0.0118 0.4576 -0.1205 151. (0.00005) RY*( 9) C 6 s( 0.17%)p99.99( 73.69%)d99.99( 26.14%) 152. (0.00004) RY*(10) C 6 s( 16.72%)p 3.12( 52.22%)d 1.86( 31.06%) 153. (0.00001) RY*(11) C 6 s( 13.89%)p 1.48( 20.54%)d 4.72( 65.58%) 154. (0.00001) RY*(12) C 6 s( 1.88%)p25.77( 48.41%)d26.47( 49.71%) 155. (0.00000) RY*(13) C 6 s( 77.65%)p 0.23( 17.56%)d 0.06( 4.79%) 156. (0.00000) RY*(14) C 6 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 157. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 158. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 159. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 19.36%)d 4.17( 80.64%) 160. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 2.44%)d39.92( 97.56%) 161. (0.00001) RY*(19) C 6 s( 14.18%)p 1.89( 26.78%)d 4.16( 59.03%) 162. (0.00001) RY*(20) C 6 s( 7.07%)p12.03( 85.09%)d 1.11( 7.83%) 163. (0.00001) RY*(21) C 6 s( 27.26%)p 0.49( 13.42%)d 2.18( 59.33%) 164. (0.00000) RY*(22) C 6 s( 1.01%)p 1.92( 1.94%)d95.85( 97.05%) 165. (0.00634) RY*( 1) C 7 s( 0.16%)p99.99( 88.58%)d71.59( 11.26%) 0.0000 -0.0210 0.0329 -0.0069 0.0019 -0.0306 0.8892 0.0654 0.0323 -0.0097 0.2957 0.0307 0.0199 0.0000 0.0000 0.0000 0.0000 0.0483 -0.1735 0.0000 0.0000 0.0000 0.0000 0.0939 -0.2604 0.0557 -0.0207 166. (0.00216) RY*( 2) C 7 s( 0.03%)p99.99( 99.77%)d 5.58( 0.19%) 0.0000 -0.0002 0.0063 -0.0082 0.0153 0.0150 0.3073 0.0341 -0.0681 -0.0454 -0.9132 -0.0910 0.2303 0.0000 0.0000 0.0000 0.0000 -0.0309 0.0255 0.0000 0.0000 0.0000 0.0000 0.0019 -0.0054 -0.0142 0.0087 167. (0.00079) RY*( 3) C 7 s( 0.00%)p 1.00( 78.53%)d 0.27( 21.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 0.8548 -0.2007 0.1186 0.0000 0.0000 -0.4225 0.1257 -0.0292 0.1398 0.0000 0.0000 0.0000 0.0000 168. (0.00074) RY*( 4) C 7 s( 47.32%)p 0.30( 14.37%)d 0.81( 38.32%) 0.0000 0.0072 0.6856 -0.0525 0.0185 0.0132 0.0981 -0.1326 -0.1888 0.0007 0.0689 0.2547 0.1052 0.0000 0.0000 0.0000 0.0000 -0.3450 0.4183 0.0000 0.0000 0.0000 0.0000 -0.2537 0.0759 0.1049 -0.0899 169. (0.00057) RY*( 5) C 7 s( 8.52%)p 4.83( 41.16%)d 5.91( 50.32%) 0.0000 0.0067 0.2909 -0.0076 -0.0212 0.0036 0.0927 0.1411 -0.0095 0.0051 0.0051 -0.5528 -0.2782 0.0000 0.0000 0.0000 0.0000 0.0600 -0.3592 0.0000 0.0000 0.0000 0.0000 -0.3588 0.4632 0.1338 -0.0967 170. (0.00033) RY*( 6) C 7 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0652 -0.0338 0.0438 0.0000 0.0000 -0.0650 -0.2725 0.7979 0.5268 0.0000 0.0000 0.0000 0.0000 171. (0.00018) RY*( 7) C 7 s( 50.95%)p 0.32( 16.38%)d 0.64( 32.68%) 0.0000 -0.0034 0.4418 0.5598 -0.0299 0.0120 -0.1711 0.1608 -0.2509 0.0004 -0.0945 0.0486 -0.1851 0.0000 0.0000 0.0000 0.0000 0.1508 -0.2930 0.0000 0.0000 0.0000 0.0000 0.1775 -0.4001 -0.1619 0.0198 172. (0.00011) RY*( 8) C 7 s( 23.90%)p 0.15( 3.66%)d 3.03( 72.44%) 0.0000 -0.0181 -0.2648 0.4091 0.0347 -0.0297 0.0809 0.0888 0.1070 -0.0050 0.0562 0.0247 0.0779 0.0000 0.0000 0.0000 0.0000 -0.4513 -0.0443 0.0000 0.0000 0.0000 0.0000 -0.5278 -0.0103 -0.4701 0.1382 173. (0.00006) RY*( 9) C 7 s( 23.38%)p 0.93( 21.63%)d 2.35( 54.99%) 174. (0.00004) RY*(10) C 7 s( 3.57%)p15.56( 55.58%)d11.44( 40.85%) 175. (0.00001) RY*(11) C 7 s( 2.02%)p31.52( 63.69%)d16.97( 34.29%) 176. (0.00001) RY*(12) C 7 s( 14.87%)p 2.27( 33.79%)d 3.45( 51.34%) 177. (0.00002) RY*(13) C 7 s( 0.00%)p 1.00( 31.41%)d 2.18( 68.59%) 178. (0.00001) RY*(14) C 7 s( 8.99%)p 2.26( 20.32%)d 7.87( 70.70%) 179. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 13.43%)d 6.44( 86.57%) 180. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 1.52%)d64.70( 98.48%) 181. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 92.22%)d 0.08( 7.78%) 182. (0.00001) RY*(18) C 7 s( 10.03%)p 8.12( 81.45%)d 0.85( 8.52%) 183. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 82.18%)d 0.22( 17.82%) 184. (0.00001) RY*(20) C 7 s( 1.37%)p39.31( 53.73%)d32.85( 44.90%) 185. (0.00000) RY*(21) C 7 s( 98.99%)p 0.00( 0.39%)d 0.01( 0.62%) 186. (0.00000) RY*(22) C 7 s( 6.04%)p 0.93( 5.63%)d14.62( 88.32%) 187. (0.00707) RY*( 1) C 8 s( 0.47%)p99.99( 92.78%)d14.33( 6.75%) 0.0000 -0.0187 0.0630 0.0139 0.0141 -0.0204 0.5587 -0.0311 0.0186 0.0164 -0.7833 0.0016 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0418 0.2532 0.0000 0.0000 0.0000 0.0000 0.0225 -0.0300 0.0158 -0.0003 188. (0.00298) RY*( 2) C 8 s( 0.25%)p99.99( 95.63%)d16.25( 4.12%) 0.0000 -0.0111 0.0463 -0.0019 0.0163 0.0166 0.7581 -0.1467 -0.0429 0.0307 0.5898 -0.0466 -0.0830 0.0000 0.0000 0.0000 0.0000 -0.0869 0.1125 0.0000 0.0000 0.0000 0.0000 -0.0290 0.0871 0.0972 -0.0557 189. (0.00101) RY*( 3) C 8 s( 60.39%)p 0.04( 2.34%)d 0.62( 37.27%) 0.0000 0.0073 0.7754 -0.0355 0.0372 0.0058 0.0753 0.0522 -0.0842 -0.0168 -0.0107 -0.0686 0.0523 0.0000 0.0000 0.0000 0.0000 0.4946 -0.3170 0.0000 0.0000 0.0000 0.0000 0.1285 -0.0774 0.0447 -0.0560 190. (0.00089) RY*( 4) C 8 s( 0.00%)p 1.00( 75.37%)d 0.33( 24.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8200 0.2742 0.0782 0.0000 0.0000 -0.3858 0.0136 0.2037 -0.2360 0.0000 0.0000 0.0000 0.0000 191. (0.00062) RY*( 5) C 8 s( 5.35%)p 8.77( 46.88%)d 8.93( 47.77%) 0.0000 0.0020 0.2081 0.1005 -0.0078 -0.0013 -0.1104 -0.2977 0.2812 -0.0119 -0.0384 -0.3867 0.3711 0.0000 0.0000 0.0000 0.0000 -0.0517 0.1198 0.0000 0.0000 0.0000 0.0000 -0.4075 0.5424 0.0042 -0.0214 192. (0.00036) RY*( 6) C 8 s( 0.00%)p 1.00( 1.29%)d76.80( 98.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.0483 0.0709 0.0735 0.0000 0.0000 0.3099 0.4983 0.6965 0.3971 0.0000 0.0000 0.0000 0.0000 193. (0.00030) RY*( 7) C 8 s( 17.21%)p 0.78( 13.40%)d 4.03( 69.40%) 0.0000 0.0088 0.3966 -0.1206 0.0114 0.0020 -0.2047 -0.0178 -0.0368 -0.0306 0.0607 -0.2856 -0.0650 0.0000 0.0000 0.0000 0.0000 -0.5298 0.4020 0.0000 0.0000 0.0000 0.0000 0.4837 -0.0947 0.0925 -0.0127 194. (0.00020) RY*( 8) C 8 s( 8.72%)p 7.58( 66.10%)d 2.89( 25.18%) 0.0000 0.0080 0.2693 0.0914 0.0791 0.0160 -0.0592 -0.0575 0.2738 0.0012 0.0510 0.7104 0.2679 0.0000 0.0000 0.0000 0.0000 -0.2235 0.1338 0.0000 0.0000 0.0000 0.0000 -0.2077 -0.1936 0.2711 -0.1727 195. (0.00014) RY*( 9) C 8 s( 24.77%)p 1.60( 39.70%)d 1.43( 35.53%) 0.0000 -0.0194 0.0508 0.4925 -0.0472 -0.0127 -0.0779 -0.5079 -0.2926 0.0003 0.0464 0.2069 0.0479 0.0000 0.0000 0.0000 0.0000 0.1736 0.2727 0.0000 0.0000 0.0000 0.0000 0.1772 -0.0400 -0.4588 0.0856 196. (0.00010) RY*(10) C 8 s( 0.00%)p 1.00( 73.60%)d 0.36( 26.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 -0.5040 0.6921 -0.0550 0.0000 0.0000 -0.2266 0.0853 0.2322 -0.3892 0.0000 0.0000 0.0000 0.0000 197. (0.00006) RY*(11) C 8 s( 6.68%)p 8.58( 57.27%)d 5.40( 36.05%) 198. (0.00005) RY*(12) C 8 s( 42.82%)p 0.35( 15.19%)d 0.98( 41.98%) 199. (0.00003) RY*(13) C 8 s( 5.31%)p 2.14( 11.36%)d15.68( 83.33%) 200. (0.00001) RY*(14) C 8 s( 24.10%)p 0.62( 14.94%)d 2.53( 60.96%) 201. (0.00001) RY*(15) C 8 s( 0.00%)p 1.00( 18.67%)d 4.36( 81.33%) 202. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 1.07%)d92.30( 98.93%) 203. (0.00001) RY*(17) C 8 s( 7.86%)p 6.95( 54.67%)d 4.76( 37.47%) 204. (0.00001) RY*(18) C 8 s( 4.10%)p20.32( 83.28%)d 3.08( 12.62%) 205. (0.00000) RY*(19) C 8 s( 90.71%)p 0.06( 5.89%)d 0.04( 3.40%) 206. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) 207. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 30.67%)d 2.26( 69.33%) 208. (0.00000) RY*(22) C 8 s( 1.36%)p 0.53( 0.73%)d71.83( 97.91%) 209. (0.00103) RY*( 1) H 9 s( 97.37%)p 0.03( 2.63%) -0.0025 0.9868 -0.0004 -0.0976 -0.1295 0.0000 210. (0.00019) RY*( 2) H 9 s( 85.10%)p 0.18( 14.90%) 0.0075 0.0070 0.9225 -0.2827 0.2628 0.0000 211. (0.00018) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 212. (0.00006) RY*( 4) H 9 s( 3.71%)p25.95( 96.29%) 213. (0.00004) RY*( 5) H 9 s( 13.86%)p 6.21( 86.14%) 214. (0.00053) RY*( 1) H 10 s( 98.96%)p 0.01( 1.04%) -0.0027 0.9948 -0.0069 0.0876 0.0519 0.0000 215. (0.00020) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 216. (0.00016) RY*( 3) H 10 s( 92.47%)p 0.08( 7.53%) 0.0047 0.0333 0.9610 -0.2684 -0.0575 0.0000 217. (0.00005) RY*( 4) H 10 s( 0.14%)p99.99( 99.86%) 218. (0.00004) RY*( 5) H 10 s( 8.47%)p10.81( 91.53%) 219. (0.00045) RY*( 1) H 11 s( 97.68%)p 0.02( 2.32%) 0.0035 0.9882 0.0136 -0.0304 -0.1492 0.0000 220. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 221. (0.00016) RY*( 3) H 11 s( 93.91%)p 0.06( 6.09%) 0.0042 -0.0514 0.9677 -0.0514 -0.2414 0.0000 222. (0.00005) RY*( 4) H 11 s( 0.00%)p 1.00(100.00%) 223. (0.00004) RY*( 5) H 11 s( 8.45%)p10.83( 91.55%) 224. (0.00055) RY*( 1) H 12 s( 98.93%)p 0.01( 1.07%) 0.0027 0.9946 0.0065 0.0567 -0.0868 0.0000 225. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 226. (0.00015) RY*( 3) H 12 s( 92.81%)p 0.08( 7.19%) 0.0046 -0.0329 0.9628 0.2090 -0.1681 0.0000 227. (0.00005) RY*( 4) H 12 s( 3.42%)p28.27( 96.58%) 228. (0.00004) RY*( 5) H 12 s( 4.89%)p19.43( 95.11%) 229. (0.00057) RY*( 1) H 13 s( 98.75%)p 0.01( 1.25%) -0.0017 0.9937 -0.0028 -0.0146 -0.1108 0.0000 230. (0.00021) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 231. (0.00017) RY*( 3) H 13 s( 92.17%)p 0.08( 7.83%) 0.0053 0.0126 0.9599 0.2748 0.0530 0.0000 232. (0.00006) RY*( 4) H 13 s( 3.37%)p28.67( 96.63%) 233. (0.00004) RY*( 5) H 13 s( 5.76%)p16.37( 94.24%) 234. (0.00468) RY*( 1) O 14 s( 1.90%)p51.01( 96.83%)d 0.67( 1.27%) 0.0000 0.0003 0.1297 -0.0464 0.0018 -0.0085 0.6710 0.0055 -0.0109 -0.0165 0.7190 0.0199 -0.0114 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0088 0.0000 0.0000 0.0000 0.0000 -0.0203 -0.1097 -0.0054 0.0001 235. (0.00078) RY*( 2) O 14 s( 0.00%)p 1.00( 94.43%)d 0.06( 5.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 0.9714 -0.0006 0.0259 0.0000 0.0000 0.1656 -0.1436 0.0322 0.0813 0.0000 0.0000 0.0000 0.0000 236. (0.00058) RY*( 3) O 14 s( 59.70%)p 0.54( 32.18%)d 0.14( 8.13%) 0.0000 -0.0015 0.7599 -0.1395 -0.0069 -0.0059 -0.3903 -0.3128 -0.0448 -0.0123 0.2172 0.1398 0.0513 0.0000 0.0000 0.0000 0.0000 0.0989 0.0369 0.0000 0.0000 0.0000 0.0000 0.2522 -0.0518 -0.0547 0.0289 237. (0.00022) RY*( 4) O 14 s( 15.16%)p 3.97( 60.15%)d 1.63( 24.69%) 0.0000 0.0133 0.2806 -0.2691 0.0159 0.0115 0.5212 0.0939 0.0117 -0.0366 -0.5562 -0.0865 -0.0512 0.0000 0.0000 0.0000 0.0000 0.3458 -0.0356 0.0000 0.0000 0.0000 0.0000 0.3303 -0.1100 0.0697 -0.0090 238. (0.00013) RY*( 5) O 14 s( 13.63%)p 1.80( 24.48%)d 4.54( 61.89%) 0.0000 0.0034 0.3599 0.0809 -0.0137 0.0301 0.2457 -0.2997 0.0277 0.0240 -0.2653 -0.0012 0.1483 0.0000 0.0000 0.0000 0.0000 -0.1458 0.0835 0.0000 0.0000 0.0000 0.0000 -0.7238 0.2563 0.0282 0.0179 239. (0.00009) RY*( 6) O 14 s( 0.00%)p 1.00( 17.33%)d 4.77( 82.67%) 240. (0.00009) RY*( 7) O 14 s( 10.46%)p 2.70( 28.25%)d 5.86( 61.29%) 241. (0.00004) RY*( 8) O 14 s( 16.67%)p 4.74( 78.94%)d 0.26( 4.40%) 242. (0.00004) RY*( 9) O 14 s( 2.17%)p12.12( 26.36%)d32.87( 71.47%) 243. (0.00002) RY*(10) O 14 s( 11.16%)p 5.71( 63.68%)d 2.25( 25.16%) 244. (0.00000) RY*(11) O 14 s( 0.00%)p 1.00( 64.79%)d 0.54( 35.21%) 245. (0.00000) RY*(12) O 14 s( 0.00%)p 1.00( 99.34%)d 0.01( 0.66%) 246. (0.00000) RY*(13) O 14 s( 65.40%)p 0.19( 12.20%)d 0.34( 22.40%) 247. (0.00000) RY*(14) O 14 s( 0.07%)p36.45( 2.43%)d99.99( 97.50%) 248. (0.00000) RY*(15) O 14 s( 0.00%)p 1.00( 20.02%)d 3.99( 79.98%) 249. (0.00000) RY*(16) O 14 s( 0.00%)p 1.00( 3.17%)d30.56( 96.83%) 250. (0.00000) RY*(17) O 14 s( 99.94%)p 0.00( 0.02%)d 0.00( 0.04%) 251. (0.00000) RY*(18) O 14 s( 0.00%)p 1.00( 1.30%)d75.98( 98.70%) 252. (0.00000) RY*(19) O 14 s( 1.49%)p59.31( 88.44%)d 6.75( 10.07%) 253. (0.00000) RY*(20) O 14 s( 0.00%)p 1.00( 1.69%)d58.00( 98.30%) 254. (0.00000) RY*(21) O 14 s( 2.28%)p36.41( 83.05%)d 6.43( 14.66%) 255. (0.00000) RY*(22) O 14 s( 0.02%)p99.99( 2.10%)d99.99( 97.89%) 256. (0.00142) RY*( 1) H 15 s( 98.07%)p 0.02( 1.93%) -0.0025 0.9903 -0.0013 -0.0957 -0.1006 0.0000 257. (0.00012) RY*( 2) H 15 s( 59.88%)p 0.67( 40.12%) 0.0061 -0.0107 0.7737 -0.5128 0.3718 0.0000 258. (0.00011) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 259. (0.00009) RY*( 4) H 15 s( 18.88%)p 4.30( 81.12%) 260. (0.00003) RY*( 5) H 15 s( 23.20%)p 3.31( 76.80%) 261. (0.00088) RY*( 1) H 16 s( 96.72%)p 0.03( 3.28%) -0.0031 0.9835 -0.0016 -0.1405 -0.0234 -0.1118 262. (0.00012) RY*( 2) H 16 s( 31.82%)p 2.14( 68.18%) 0.0008 -0.0396 0.5627 -0.6702 0.0178 0.4820 263. (0.00013) RY*( 3) H 16 s( 9.06%)p10.04( 90.94%) 0.0001 0.0851 0.2886 0.3486 0.8792 0.1223 264. (0.00007) RY*( 4) H 16 s( 56.76%)p 0.76( 43.24%) 265. (0.00003) RY*( 5) H 16 s( 5.67%)p16.64( 94.33%) 266. (0.00088) RY*( 1) H 17 s( 96.72%)p 0.03( 3.28%) -0.0031 0.9835 -0.0016 -0.1405 -0.0234 0.1118 267. (0.00012) RY*( 2) H 17 s( 31.82%)p 2.14( 68.18%) 0.0008 -0.0396 0.5627 -0.6702 0.0178 -0.4820 268. (0.00013) RY*( 3) H 17 s( 9.06%)p10.04( 90.94%) 0.0001 0.0851 0.2886 0.3486 0.8792 -0.1223 269. (0.00007) RY*( 4) H 17 s( 56.76%)p 0.76( 43.24%) 270. (0.00003) RY*( 5) H 17 s( 5.67%)p16.64( 94.33%) 271. (0.05360) BD*( 1) C 1 - C 2 ( 49.01%) 0.7001* C 1 s( 28.25%)p 2.53( 71.61%)d 0.00( 0.14%) 0.0002 0.5314 0.0091 -0.0024 0.0004 -0.7952 0.0085 0.0118 0.0006 -0.2888 -0.0084 0.0070 0.0001 0.0000 0.0000 0.0000 0.0000 0.0219 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0249 -0.0012 -0.0173 -0.0002 ( 50.99%) -0.7141* C 2 s( 34.23%)p 1.92( 65.73%)d 0.00( 0.03%) -0.0001 0.5849 0.0152 -0.0023 0.0000 0.7590 0.0132 -0.0116 -0.0051 0.2838 -0.0172 0.0036 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0139 -0.0035 -0.0044 0.0016 272. (0.00408) BD*( 1) C 1 - H 15 ( 38.59%) 0.6212* C 1 s( 24.61%)p 3.06( 75.32%)d 0.00( 0.07%) 0.0000 -0.4960 0.0047 -0.0016 -0.0003 -0.0160 0.0129 -0.0047 0.0000 -0.8676 -0.0066 -0.0062 0.0004 0.0000 0.0000 0.0000 0.0000 0.0007 0.0021 0.0000 0.0000 0.0000 0.0000 0.0208 0.0068 0.0152 0.0019 ( 61.41%) -0.7837* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0010 -0.0004 -0.0012 0.0155 0.0000 273. (0.00586) BD*( 1) C 1 - H 16 ( 39.31%) 0.6270* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.11%) 0.0001 -0.4853 0.0023 -0.0012 0.0003 -0.4274 0.0109 -0.0032 0.0008 0.2851 0.0111 -0.0022 0.0002 -0.7066 -0.0006 -0.0016 -0.0013 0.0096 0.0009 -0.0156 -0.0050 0.0216 -0.0018 -0.0018 0.0001 -0.0147 -0.0028 ( 60.69%) -0.7790* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 0.0074 -0.0044 0.0122 274. (0.00586) BD*( 1) C 1 - H 17 ( 39.31%) 0.6270* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.11%) 0.0001 -0.4853 0.0023 -0.0012 0.0003 -0.4274 0.0109 -0.0032 0.0008 0.2851 0.0111 -0.0022 0.0002 0.7066 0.0006 0.0016 0.0013 0.0096 0.0009 0.0156 0.0050 -0.0216 0.0018 -0.0018 0.0001 -0.0147 -0.0028 ( 60.69%) -0.7790* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 0.0074 -0.0044 -0.0122 275. (0.06873) BD*( 1) C 2 - C 3 ( 52.15%) 0.7222* C 2 s( 35.07%)p 1.85( 64.88%)d 0.00( 0.05%) -0.0002 -0.5921 -0.0122 -0.0044 -0.0013 0.1615 0.0030 -0.0008 -0.0028 0.7890 0.0112 -0.0115 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0076 0.0012 0.0000 0.0000 0.0000 0.0000 0.0188 -0.0036 0.0042 -0.0061 ( 47.85%) -0.6917* C 3 s( 30.56%)p 2.27( 69.38%)d 0.00( 0.06%) 0.0001 -0.5528 -0.0066 -0.0019 0.0003 -0.1664 -0.0068 0.0033 0.0012 -0.8159 -0.0177 0.0056 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0171 0.0105 0.0109 0.0030 276. (0.01127) BD*( 1) C 2 - O 14 ( 65.59%) 0.8099* C 2 s( 30.60%)p 2.26( 69.29%)d 0.00( 0.11%) 0.0000 0.5516 -0.0418 -0.0025 -0.0026 -0.6284 0.0406 0.0069 0.0012 0.5421 -0.0501 -0.0041 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0061 0.0000 0.0000 0.0000 0.0000 0.0065 0.0001 -0.0145 0.0056 ( 34.41%) -0.5866* O 14 s( 42.75%)p 1.33( 56.78%)d 0.01( 0.46%) 0.0000 0.6538 -0.0094 -0.0052 -0.0001 0.5665 -0.0140 0.0008 -0.0011 -0.4966 0.0085 -0.0002 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0592 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0073 0.0008 -0.0322 -0.0021 277. (0.13195) BD*( 2) C 2 - O 14 ( 67.44%) 0.8212* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0270 0.0201 0.0159 0.0000 0.0000 -0.0294 -0.0050 0.0225 0.0023 0.0000 0.0000 0.0000 0.0000 ( 32.56%) -0.5706* O 14 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0158 0.0037 -0.0026 0.0000 0.0000 0.0465 0.0003 -0.0412 -0.0002 0.0000 0.0000 0.0000 0.0000 278. (0.02311) BD*( 1) C 3 - C 4 ( 49.15%) 0.7011* C 3 s( 34.92%)p 1.86( 64.99%)d 0.00( 0.09%) 0.0001 -0.5909 0.0083 0.0009 0.0000 -0.6116 0.0185 0.0047 -0.0001 0.5248 0.0061 -0.0034 0.0018 0.0000 0.0000 0.0000 0.0000 0.0116 0.0142 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0017 0.0230 -0.0002 ( 50.85%) -0.7131* C 4 s( 35.60%)p 1.81( 64.30%)d 0.00( 0.10%) 0.0000 -0.5966 0.0051 0.0004 -0.0012 0.5691 0.0096 -0.0114 0.0028 -0.5641 0.0234 0.0087 0.0002 0.0000 0.0000 0.0000 0.0000 0.0153 0.0110 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0004 0.0252 -0.0041 279. (0.36928) BD*( 2) C 3 - C 4 ( 47.61%) 0.6900* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0006 -0.0128 -0.0030 0.0000 0.0000 -0.0082 -0.0030 0.0031 0.0087 0.0000 0.0000 0.0000 0.0000 ( 52.39%) -0.7238* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0124 -0.0180 -0.0029 0.0000 0.0000 0.0160 0.0046 -0.0044 -0.0019 0.0000 0.0000 0.0000 0.0000 280. (0.02267) BD*( 1) C 3 - C 8 ( 48.83%) 0.6988* C 3 s( 34.42%)p 1.90( 65.50%)d 0.00( 0.08%) 0.0000 -0.5867 0.0048 0.0009 -0.0002 0.7727 -0.0146 -0.0056 0.0011 0.2398 0.0122 -0.0023 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0121 0.0217 0.0003 ( 51.17%) -0.7154* C 8 s( 34.95%)p 1.86( 64.94%)d 0.00( 0.11%) -0.0001 -0.5911 0.0059 0.0011 -0.0013 -0.7593 -0.0014 0.0134 -0.0026 -0.2685 0.0254 0.0032 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0163 -0.0081 0.0262 -0.0040 281. (0.01589) BD*( 1) C 4 - C 5 ( 49.71%) 0.7051* C 4 s( 35.99%)p 1.78( 63.91%)d 0.00( 0.10%) 0.0000 -0.5997 0.0163 -0.0002 -0.0001 0.1483 0.0355 -0.0070 0.0012 0.7843 -0.0253 -0.0091 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0126 0.0105 0.0247 -0.0043 ( 50.29%) -0.7091* C 5 s( 35.70%)p 1.80( 64.18%)d 0.00( 0.12%) -0.0001 -0.5974 0.0118 0.0000 -0.0003 -0.1956 0.0442 0.0021 0.0009 -0.7755 0.0090 -0.0125 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0186 0.0087 0.0263 -0.0048 282. (0.01433) BD*( 1) C 4 - H 13 ( 39.56%) 0.6290* C 4 s( 28.28%)p 2.53( 71.67%)d 0.00( 0.05%) 0.0004 -0.5315 -0.0173 -0.0001 0.0012 -0.8077 -0.0085 -0.0010 0.0021 -0.2533 -0.0082 0.0023 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.0048 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.0094 0.0095 0.0033 ( 60.44%) -0.7774* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0006 0.0202 0.0054 0.0000 283. (0.01629) BD*( 1) C 5 - C 6 ( 49.90%) 0.7064* C 5 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0000 -0.5975 0.0126 0.0005 0.0002 0.7526 -0.0062 0.0127 0.0008 0.2704 -0.0445 -0.0013 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0056 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0074 0.0254 -0.0043 ( 50.10%) -0.7078* C 6 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 -0.5979 0.0120 0.0002 -0.0004 -0.7695 0.0304 0.0097 -0.0001 -0.2167 -0.0326 0.0081 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.0094 0.0256 -0.0045 284. (0.32093) BD*( 2) C 5 - C 6 ( 48.81%) 0.6987* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0175 0.0152 -0.0022 0.0000 0.0000 0.0144 0.0060 -0.0068 0.0011 0.0000 0.0000 0.0000 0.0000 ( 51.19%) -0.7155* 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 -0.9996 -0.0172 -0.0156 -0.0025 0.0000 0.0000 -0.0092 -0.0059 -0.0140 -0.0022 0.0000 0.0000 0.0000 0.0000 285. (0.01415) BD*( 1) C 5 - H 12 ( 39.53%) 0.6287* C 5 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) 0.0004 -0.5331 -0.0202 -0.0003 0.0001 -0.6264 -0.0128 0.0012 0.0016 0.5677 0.0107 -0.0016 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0165 0.0100 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0008 0.0067 0.0043 ( 60.47%) -0.7776* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 0.0154 -0.0136 0.0000 286. (0.01672) BD*( 1) C 6 - C 7 ( 49.96%) 0.7069* C 6 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0000 -0.5975 0.0114 0.0009 -0.0003 0.6098 -0.0414 -0.0056 -0.0007 -0.5173 -0.0179 0.0115 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0177 0.0102 0.0000 0.0000 0.0000 0.0000 0.0029 -0.0025 0.0258 -0.0047 ( 50.04%) -0.7074* C 7 s( 35.53%)p 1.81( 64.36%)d 0.00( 0.11%) 0.0000 -0.5959 0.0138 0.0000 0.0004 -0.5727 -0.0125 -0.0121 -0.0008 0.5599 -0.0431 0.0044 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0171 0.0104 0.0000 0.0000 0.0000 0.0000 -0.0074 0.0012 0.0253 -0.0045 287. (0.01386) BD*( 1) C 6 - H 11 ( 39.58%) 0.6291* C 6 s( 28.40%)p 2.52( 71.56%)d 0.00( 0.05%) -0.0004 0.5325 0.0192 0.0010 -0.0007 -0.1802 -0.0035 -0.0005 0.0004 -0.8263 -0.0162 -0.0023 0.0017 0.0000 0.0000 0.0000 0.0000 0.0066 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0154 -0.0093 -0.0068 -0.0044 ( 60.42%) -0.7773* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 0.0044 0.0203 0.0000 288. (0.01499) BD*( 1) C 7 - C 8 ( 50.09%) 0.7078* C 7 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0001 0.5989 -0.0096 -0.0004 0.0005 0.1449 0.0355 0.0076 0.0015 0.7855 -0.0255 0.0109 0.0007 0.0000 0.0000 0.0000 0.0000 0.0125 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.0101 -0.0252 0.0043 ( 49.91%) -0.7065* C 8 s( 36.06%)p 1.77( 63.83%)d 0.00( 0.10%) 0.0000 0.6002 -0.0194 0.0002 0.0002 -0.1942 0.0444 -0.0017 0.0005 -0.7736 0.0059 0.0114 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0023 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0094 -0.0241 0.0033 289. (0.28402) BD*( 2) C 7 - C 8 ( 47.91%) 0.6921* 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 -0.0194 0.0168 -0.0035 0.0000 0.0000 -0.0135 -0.0016 -0.0102 -0.0048 0.0000 0.0000 0.0000 0.0000 ( 52.09%) -0.7218* C 8 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 -0.9996 -0.0115 -0.0190 -0.0022 0.0000 0.0000 -0.0092 0.0020 0.0165 0.0062 0.0000 0.0000 0.0000 0.0000 290. (0.01452) BD*( 1) C 7 - H 10 ( 39.48%) 0.6283* C 7 s( 28.47%)p 2.51( 71.49%)d 0.00( 0.04%) -0.0004 0.5332 0.0194 0.0001 -0.0001 -0.8052 -0.0151 0.0019 0.0018 -0.2573 -0.0056 0.0010 0.0005 0.0000 0.0000 0.0000 0.0000 0.0097 0.0058 0.0000 0.0000 0.0000 0.0000 0.0137 0.0082 -0.0068 -0.0042 ( 60.52%) -0.7779* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0009 0.0196 0.0060 0.0000 291. (0.01538) BD*( 1) C 8 - H 9 ( 38.34%) 0.6192* C 8 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.04%) -0.0004 0.5370 0.0198 0.0007 -0.0013 -0.6198 -0.0094 -0.0031 0.0003 0.5714 0.0078 -0.0007 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0096 -0.0030 ( 61.66%) -0.7853* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0007 0.0143 -0.0155 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 198.8 90.0 200.5 1.7 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 259.8 90.0 258.4 1.4 90.0 78.4 1.4 7. BD ( 2) C 2 - O 14 90.0 139.2 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 2) C 3 - C 4 90.0 317.2 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - C 5 90.0 257.7 90.0 256.6 1.1 90.0 79.2 1.5 13. BD ( 1) C 5 - C 6 90.0 197.7 90.0 196.4 1.4 -- -- -- 14. BD ( 2) C 5 - C 6 90.0 197.7 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - C 7 90.0 137.7 -- -- -- 90.0 319.0 1.3 18. BD ( 1) C 7 - C 8 90.0 77.7 90.0 76.2 1.5 90.0 258.7 1.0 19. BD ( 2) C 7 - C 8 90.0 77.7 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) C 8 - H 9 90.0 136.5 90.0 137.7 1.2 -- -- -- 31. LP ( 1) O 14 -- -- 90.0 136.3 -- -- -- -- 32. LP ( 2) O 14 -- -- 90.0 227.7 -- -- -- -- 277. BD*( 2) C 2 - O 14 90.0 139.2 0.0 0.0 90.0 0.0 0.0 90.0 279. BD*( 2) C 3 - C 4 90.0 317.2 0.0 0.0 90.0 0.0 0.0 90.0 284. BD*( 2) C 5 - C 6 90.0 197.7 0.0 0.0 90.0 0.0 0.0 90.0 289. BD*( 2) C 7 - C 8 90.0 77.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 78. RY*( 2) C 3 1.69 1.92 0.051 1. BD ( 1) C 1 - C 2 /234. RY*( 1) O 14 1.01 1.53 0.035 1. BD ( 1) C 1 - C 2 /276. BD*( 1) C 2 - O 14 0.67 1.25 0.026 1. BD ( 1) C 1 - C 2 /280. BD*( 1) C 3 - C 8 2.33 1.20 0.047 2. BD ( 1) C 1 - H 15 /275. BD*( 1) C 2 - C 3 3.83 0.94 0.054 2. BD ( 1) C 1 - H 15 /276. BD*( 1) C 2 - O 14 0.92 1.12 0.029 3. BD ( 1) C 1 - H 16 /276. BD*( 1) C 2 - O 14 1.86 1.12 0.041 3. BD ( 1) C 1 - H 16 /277. BD*( 2) C 2 - O 14 4.82 0.53 0.046 4. BD ( 1) C 1 - H 17 /276. BD*( 1) C 2 - O 14 1.86 1.12 0.041 4. BD ( 1) C 1 - H 17 /277. BD*( 2) C 2 - O 14 4.82 0.53 0.046 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 1.04 1.51 0.036 5. BD ( 1) C 2 - C 3 / 99. RY*( 1) C 4 1.13 1.94 0.042 5. BD ( 1) C 2 - C 3 /187. RY*( 1) C 8 1.42 1.95 0.047 5. BD ( 1) C 2 - C 3 /234. RY*( 1) O 14 1.33 1.54 0.041 5. BD ( 1) C 2 - C 3 /272. BD*( 1) C 1 - H 15 0.74 1.06 0.025 5. BD ( 1) C 2 - C 3 /276. BD*( 1) C 2 - O 14 0.83 1.26 0.029 5. BD ( 1) C 2 - C 3 /278. BD*( 1) C 3 - C 4 2.17 1.21 0.046 5. BD ( 1) C 2 - C 3 /280. BD*( 1) C 3 - C 8 1.90 1.21 0.043 5. BD ( 1) C 2 - C 3 /281. BD*( 1) C 4 - C 5 2.17 1.22 0.046 5. BD ( 1) C 2 - C 3 /288. BD*( 1) C 7 - C 8 2.39 1.23 0.048 6. BD ( 1) C 2 - O 14 / 55. RY*( 1) C 2 1.70 2.09 0.053 6. BD ( 1) C 2 - O 14 / 78. RY*( 2) C 3 0.97 2.35 0.043 6. BD ( 1) C 2 - O 14 /271. BD*( 1) C 1 - C 2 0.74 1.46 0.030 6. BD ( 1) C 2 - O 14 /275. BD*( 1) C 2 - C 3 1.10 1.51 0.037 6. BD ( 1) C 2 - O 14 /278. BD*( 1) C 3 - C 4 1.34 1.64 0.042 7. BD ( 2) C 2 - O 14 /273. BD*( 1) C 1 - H 16 1.63 0.76 0.032 7. BD ( 2) C 2 - O 14 /274. BD*( 1) C 1 - H 17 1.63 0.76 0.032 7. BD ( 2) C 2 - O 14 /279. BD*( 2) C 3 - C 4 4.90 0.40 0.043 8. BD ( 1) C 3 - C 4 / 57. RY*( 3) C 2 0.53 2.80 0.035 8. BD ( 1) C 3 - C 4 /121. RY*( 1) C 5 1.55 1.95 0.049 8. BD ( 1) C 3 - C 4 /122. RY*( 2) C 5 1.45 2.01 0.048 8. BD ( 1) C 3 - C 4 /187. RY*( 1) C 8 1.21 2.00 0.044 8. BD ( 1) C 3 - C 4 /275. BD*( 1) C 2 - C 3 1.59 1.13 0.038 8. BD ( 1) C 3 - C 4 /276. BD*( 1) C 2 - O 14 1.59 1.31 0.041 8. BD ( 1) C 3 - C 4 /280. BD*( 1) C 3 - C 8 3.88 1.26 0.063 8. BD ( 1) C 3 - C 4 /281. BD*( 1) C 4 - C 5 2.96 1.27 0.055 8. BD ( 1) C 3 - C 4 /282. BD*( 1) C 4 - H 13 1.10 1.13 0.032 8. BD ( 1) C 3 - C 4 /285. BD*( 1) C 5 - H 12 2.30 1.13 0.046 8. BD ( 1) C 3 - C 4 /291. BD*( 1) C 8 - H 9 2.24 1.15 0.045 9. BD ( 2) C 3 - C 4 /123. RY*( 3) C 5 1.15 0.69 0.028 9. BD ( 2) C 3 - C 4 /190. RY*( 4) C 8 1.49 0.82 0.034 9. BD ( 2) C 3 - C 4 /277. BD*( 2) C 2 - O 14 18.59 0.27 0.068 9. BD ( 2) C 3 - C 4 /284. BD*( 2) C 5 - C 6 18.70 0.28 0.065 9. BD ( 2) C 3 - C 4 /289. BD*( 2) C 7 - C 8 19.65 0.29 0.068 10. BD ( 1) C 3 - C 8 / 55. RY*( 1) C 2 1.72 1.71 0.049 10. BD ( 1) C 3 - C 8 / 99. RY*( 1) C 4 0.81 1.98 0.036 10. BD ( 1) C 3 - C 8 /100. RY*( 2) C 4 0.54 2.14 0.031 10. BD ( 1) C 3 - C 8 /102. RY*( 4) C 4 0.51 2.58 0.032 10. BD ( 1) C 3 - C 8 /165. RY*( 1) C 7 1.36 1.96 0.046 10. BD ( 1) C 3 - C 8 /166. RY*( 2) C 7 1.44 2.04 0.049 10. BD ( 1) C 3 - C 8 /271. BD*( 1) C 1 - C 2 1.96 1.07 0.041 10. BD ( 1) C 3 - C 8 /275. BD*( 1) C 2 - C 3 1.79 1.12 0.040 10. BD ( 1) C 3 - C 8 /278. BD*( 1) C 3 - C 4 3.82 1.25 0.062 10. BD ( 1) C 3 - C 8 /282. BD*( 1) C 4 - H 13 2.72 1.12 0.049 10. BD ( 1) C 3 - C 8 /288. BD*( 1) C 7 - C 8 2.74 1.27 0.053 10. BD ( 1) C 3 - C 8 /290. BD*( 1) C 7 - H 10 2.40 1.12 0.047 10. BD ( 1) C 3 - C 8 /291. BD*( 1) C 8 - H 9 1.02 1.14 0.030 11. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 3 0.83 2.08 0.037 11. BD ( 1) C 4 - C 5 / 78. RY*( 2) C 3 1.64 1.99 0.051 11. BD ( 1) C 4 - C 5 /143. RY*( 1) C 6 1.23 1.96 0.044 11. BD ( 1) C 4 - C 5 /144. RY*( 2) C 6 1.27 2.04 0.046 11. BD ( 1) C 4 - C 5 /275. BD*( 1) C 2 - C 3 3.38 1.14 0.056 11. BD ( 1) C 4 - C 5 /278. BD*( 1) C 3 - C 4 3.34 1.27 0.058 11. BD ( 1) C 4 - C 5 /282. BD*( 1) C 4 - H 13 1.05 1.14 0.031 11. BD ( 1) C 4 - C 5 /283. BD*( 1) C 5 - C 6 2.79 1.27 0.053 11. BD ( 1) C 4 - C 5 /285. BD*( 1) C 5 - H 12 0.98 1.13 0.030 11. BD ( 1) C 4 - C 5 /287. BD*( 1) C 6 - H 11 2.44 1.14 0.047 12. BD ( 1) C 4 - H 13 / 77. RY*( 1) C 3 1.79 1.90 0.052 12. BD ( 1) C 4 - H 13 / 82. RY*( 6) C 3 0.63 3.14 0.040 12. BD ( 1) C 4 - H 13 /121. RY*( 1) C 5 1.31 1.77 0.043 12. BD ( 1) C 4 - H 13 /278. BD*( 1) C 3 - C 4 0.72 1.09 0.025 12. BD ( 1) C 4 - H 13 /280. BD*( 1) C 3 - C 8 4.26 1.09 0.061 12. BD ( 1) C 4 - H 13 /281. BD*( 1) C 4 - C 5 0.65 1.10 0.024 12. BD ( 1) C 4 - H 13 /283. BD*( 1) C 5 - C 6 3.75 1.09 0.057 12. BD ( 1) C 4 - H 13 /285. BD*( 1) C 5 - H 12 0.51 0.95 0.020 13. BD ( 1) C 5 - C 6 / 99. RY*( 1) C 4 1.24 2.00 0.045 13. BD ( 1) C 5 - C 6 /100. RY*( 2) C 4 1.42 2.15 0.050 13. BD ( 1) C 5 - C 6 /165. RY*( 1) C 7 1.39 1.97 0.047 13. BD ( 1) C 5 - C 6 /166. RY*( 2) C 7 1.28 2.05 0.046 13. BD ( 1) C 5 - C 6 /281. BD*( 1) C 4 - C 5 2.82 1.27 0.054 13. BD ( 1) C 5 - C 6 /282. BD*( 1) C 4 - H 13 2.56 1.14 0.048 13. BD ( 1) C 5 - C 6 /285. BD*( 1) C 5 - H 12 0.99 1.13 0.030 13. BD ( 1) C 5 - C 6 /286. BD*( 1) C 6 - C 7 2.64 1.27 0.052 13. BD ( 1) C 5 - C 6 /287. BD*( 1) C 6 - H 11 0.93 1.14 0.029 13. BD ( 1) C 5 - C 6 /290. BD*( 1) C 7 - H 10 2.44 1.14 0.047 14. BD ( 2) C 5 - C 6 /101. RY*( 3) C 4 1.03 0.71 0.027 14. BD ( 2) C 5 - C 6 /167. RY*( 3) C 7 1.50 0.74 0.033 14. BD ( 2) C 5 - C 6 /279. BD*( 2) C 3 - C 4 21.80 0.28 0.070 14. BD ( 2) C 5 - C 6 /289. BD*( 2) C 7 - C 8 17.64 0.29 0.065 15. BD ( 1) C 5 - H 12 / 99. RY*( 1) C 4 1.43 1.81 0.046 15. BD ( 1) C 5 - H 12 /103. RY*( 5) C 4 0.56 2.13 0.031 15. BD ( 1) C 5 - H 12 /143. RY*( 1) C 6 1.46 1.78 0.046 15. BD ( 1) C 5 - H 12 /278. BD*( 1) C 3 - C 4 3.89 1.08 0.058 15. BD ( 1) C 5 - H 12 /281. BD*( 1) C 4 - C 5 0.61 1.09 0.023 15. BD ( 1) C 5 - H 12 /283. BD*( 1) C 5 - C 6 0.61 1.09 0.023 15. BD ( 1) C 5 - H 12 /286. BD*( 1) C 6 - C 7 3.77 1.09 0.057 16. BD ( 1) C 6 - C 7 /121. RY*( 1) C 5 1.24 1.95 0.044 16. BD ( 1) C 6 - C 7 /122. RY*( 2) C 5 1.35 2.01 0.047 16. BD ( 1) C 6 - C 7 /187. RY*( 1) C 8 0.82 2.00 0.036 16. BD ( 1) C 6 - C 7 /188. RY*( 2) C 8 2.04 1.74 0.053 16. BD ( 1) C 6 - C 7 /283. BD*( 1) C 5 - C 6 2.66 1.27 0.052 16. BD ( 1) C 6 - C 7 /285. BD*( 1) C 5 - H 12 2.52 1.13 0.048 16. BD ( 1) C 6 - C 7 /287. BD*( 1) C 6 - H 11 0.92 1.13 0.029 16. BD ( 1) C 6 - C 7 /288. BD*( 1) C 7 - C 8 2.77 1.28 0.053 16. BD ( 1) C 6 - C 7 /290. BD*( 1) C 7 - H 10 0.94 1.13 0.029 16. BD ( 1) C 6 - C 7 /291. BD*( 1) C 8 - H 9 2.54 1.15 0.048 17. BD ( 1) C 6 - H 11 /121. RY*( 1) C 5 1.53 1.77 0.047 17. BD ( 1) C 6 - H 11 /165. RY*( 1) C 7 1.46 1.79 0.046 17. BD ( 1) C 6 - H 11 /281. BD*( 1) C 4 - C 5 3.87 1.09 0.058 17. BD ( 1) C 6 - H 11 /283. BD*( 1) C 5 - C 6 0.56 1.09 0.022 17. BD ( 1) C 6 - H 11 /285. BD*( 1) C 5 - H 12 0.50 0.95 0.020 17. BD ( 1) C 6 - H 11 /286. BD*( 1) C 6 - C 7 0.54 1.09 0.022 17. BD ( 1) C 6 - H 11 /288. BD*( 1) C 7 - C 8 3.73 1.10 0.057 18. BD ( 1) C 7 - C 8 / 77. RY*( 1) C 3 1.91 2.08 0.056 18. BD ( 1) C 7 - C 8 /143. RY*( 1) C 6 1.23 1.96 0.044 18. BD ( 1) C 7 - C 8 /144. RY*( 2) C 6 1.30 2.04 0.046 18. BD ( 1) C 7 - C 8 /275. BD*( 1) C 2 - C 3 2.97 1.14 0.053 18. BD ( 1) C 7 - C 8 /280. BD*( 1) C 3 - C 8 3.13 1.27 0.056 18. BD ( 1) C 7 - C 8 /286. BD*( 1) C 6 - C 7 2.76 1.27 0.053 18. BD ( 1) C 7 - C 8 /287. BD*( 1) C 6 - H 11 2.43 1.14 0.047 18. BD ( 1) C 7 - C 8 /290. BD*( 1) C 7 - H 10 1.00 1.14 0.030 18. BD ( 1) C 7 - C 8 /291. BD*( 1) C 8 - H 9 1.12 1.15 0.032 19. BD ( 2) C 7 - C 8 /146. RY*( 4) C 6 1.04 0.71 0.027 19. BD ( 2) C 7 - C 8 /279. BD*( 2) C 3 - C 4 19.41 0.28 0.066 19. BD ( 2) C 7 - C 8 /284. BD*( 2) C 5 - C 6 21.85 0.28 0.070 20. BD ( 1) C 7 - H 10 /143. RY*( 1) C 6 1.40 1.77 0.045 20. BD ( 1) C 7 - H 10 /187. RY*( 1) C 8 1.55 1.82 0.047 20. BD ( 1) C 7 - H 10 /191. RY*( 5) C 8 0.72 2.79 0.040 20. BD ( 1) C 7 - H 10 /280. BD*( 1) C 3 - C 8 3.88 1.08 0.058 20. BD ( 1) C 7 - H 10 /283. BD*( 1) C 5 - C 6 3.77 1.09 0.057 20. BD ( 1) C 7 - H 10 /286. BD*( 1) C 6 - C 7 0.56 1.08 0.022 20. BD ( 1) C 7 - H 10 /288. BD*( 1) C 7 - C 8 0.66 1.10 0.024 21. BD ( 1) C 8 - H 9 / 77. RY*( 1) C 3 1.17 1.88 0.042 21. BD ( 1) C 8 - H 9 / 79. RY*( 3) C 3 0.75 2.00 0.035 21. BD ( 1) C 8 - H 9 /165. RY*( 1) C 7 1.28 1.77 0.043 21. BD ( 1) C 8 - H 9 /278. BD*( 1) C 3 - C 4 4.59 1.07 0.063 21. BD ( 1) C 8 - H 9 /280. BD*( 1) C 3 - C 8 0.78 1.07 0.026 21. BD ( 1) C 8 - H 9 /286. BD*( 1) C 6 - C 7 3.83 1.07 0.057 21. BD ( 1) C 8 - H 9 /288. BD*( 1) C 7 - C 8 0.71 1.09 0.025 21. BD ( 1) C 8 - H 9 /290. BD*( 1) C 7 - H 10 0.56 0.94 0.021 22. CR ( 1) C 1 / 56. RY*( 2) C 2 0.82 11.80 0.088 22. CR ( 1) C 1 / 57. RY*( 3) C 2 0.59 12.12 0.076 22. CR ( 1) C 1 /256. RY*( 1) H 15 0.58 11.02 0.071 23. CR ( 1) C 2 / 34. RY*( 2) C 1 0.53 11.03 0.069 23. CR ( 1) C 2 / 77. RY*( 1) C 3 0.94 11.50 0.093 23. CR ( 1) C 2 /278. BD*( 1) C 3 - C 4 0.70 10.70 0.078 24. CR ( 1) C 3 / 56. RY*( 2) C 2 1.10 11.81 0.102 24. CR ( 1) C 3 /100. RY*( 2) C 4 1.04 11.49 0.098 24. CR ( 1) C 3 /188. RY*( 2) C 8 1.51 11.07 0.116 24. CR ( 1) C 3 /281. BD*( 1) C 4 - C 5 0.67 10.61 0.075 24. CR ( 1) C 3 /288. BD*( 1) C 7 - C 8 0.67 10.62 0.075 25. CR ( 1) C 4 / 77. RY*( 1) C 3 0.96 11.41 0.094 25. CR ( 1) C 4 / 78. RY*( 2) C 3 1.37 11.32 0.111 25. CR ( 1) C 4 /122. RY*( 2) C 5 1.66 11.35 0.123 25. CR ( 1) C 4 /275. BD*( 1) C 2 - C 3 0.76 10.47 0.081 25. CR ( 1) C 4 /280. BD*( 1) C 3 - C 8 0.80 10.60 0.082 25. CR ( 1) C 4 /283. BD*( 1) C 5 - C 6 0.72 10.60 0.078 26. CR ( 1) C 5 /100. RY*( 2) C 4 1.58 11.48 0.120 26. CR ( 1) C 5 /144. RY*( 2) C 6 1.48 11.37 0.116 26. CR ( 1) C 5 /278. BD*( 1) C 3 - C 4 0.78 10.60 0.082 26. CR ( 1) C 5 /286. BD*( 1) C 6 - C 7 0.70 10.60 0.077 27. CR ( 1) C 6 /122. RY*( 2) C 5 1.39 11.35 0.112 27. CR ( 1) C 6 /166. RY*( 2) C 7 1.51 11.39 0.117 27. CR ( 1) C 6 /281. BD*( 1) C 4 - C 5 0.73 10.61 0.079 27. CR ( 1) C 6 /288. BD*( 1) C 7 - C 8 0.70 10.62 0.077 28. CR ( 1) C 7 /144. RY*( 2) C 6 1.50 11.37 0.116 28. CR ( 1) C 7 /188. RY*( 2) C 8 1.21 11.07 0.103 28. CR ( 1) C 7 /280. BD*( 1) C 3 - C 8 0.75 10.60 0.080 28. CR ( 1) C 7 /283. BD*( 1) C 5 - C 6 0.69 10.60 0.077 29. CR ( 1) C 8 / 78. RY*( 2) C 3 1.69 11.31 0.123 29. CR ( 1) C 8 /166. RY*( 2) C 7 1.50 11.38 0.117 29. CR ( 1) C 8 /275. BD*( 1) C 2 - C 3 0.65 10.46 0.075 29. CR ( 1) C 8 /278. BD*( 1) C 3 - C 4 0.88 10.59 0.087 29. CR ( 1) C 8 /286. BD*( 1) C 6 - C 7 0.74 10.59 0.080 30. CR ( 1) O 14 / 55. RY*( 1) C 2 6.40 19.86 0.319 30. CR ( 1) O 14 /271. BD*( 1) C 1 - C 2 0.55 19.22 0.093 30. CR ( 1) O 14 /275. BD*( 1) C 2 - C 3 0.55 19.27 0.093 31. LP ( 1) O 14 / 55. RY*( 1) C 2 15.61 1.70 0.146 31. LP ( 1) O 14 / 73. RY*( 19) C 2 0.54 2.52 0.033 31. LP ( 1) O 14 /271. BD*( 1) C 1 - C 2 1.53 1.07 0.036 31. LP ( 1) O 14 /275. BD*( 1) C 2 - C 3 1.81 1.12 0.041 32. LP ( 2) O 14 / 56. RY*( 2) C 2 0.91 2.03 0.039 32. LP ( 2) O 14 / 57. RY*( 3) C 2 1.46 2.36 0.054 32. LP ( 2) O 14 /271. BD*( 1) C 1 - C 2 20.56 0.64 0.104 32. LP ( 2) O 14 /275. BD*( 1) C 2 - C 3 19.74 0.69 0.106 277. BD*( 2) C 2 - O 14 / 65. RY*( 11) C 2 0.64 1.50 0.108 277. BD*( 2) C 2 - O 14 /235. RY*( 2) O 14 0.61 0.75 0.074 277. BD*( 2) C 2 - O 14 /273. BD*( 1) C 1 - H 16 0.57 0.37 0.049 277. BD*( 2) C 2 - O 14 /274. BD*( 1) C 1 - H 17 0.57 0.37 0.049 277. BD*( 2) C 2 - O 14 /289. BD*( 2) C 7 - C 8 0.61 0.01 0.006 279. BD*( 2) C 3 - C 4 / 80. RY*( 4) C 3 1.01 0.66 0.054 279. BD*( 2) C 3 - C 4 /101. RY*( 3) C 4 2.82 0.43 0.072 279. BD*( 2) C 3 - C 4 /190. RY*( 4) C 8 0.53 0.54 0.035 284. BD*( 2) C 5 - C 6 /123. RY*( 3) C 5 2.43 0.41 0.070 284. BD*( 2) C 5 - C 6 /135. RY*( 15) C 5 0.72 0.40 0.038 284. BD*( 2) C 5 - C 6 /146. RY*( 4) C 6 2.48 0.43 0.073 284. BD*( 2) C 5 - C 6 /156. RY*( 14) C 6 0.62 0.35 0.033 289. BD*( 2) C 7 - C 8 /167. RY*( 3) C 7 1.41 0.45 0.060 289. BD*( 2) C 7 - C 8 /190. RY*( 4) C 8 1.01 0.53 0.055 289. BD*( 2) C 7 - C 8 /196. RY*( 10) C 8 0.59 0.83 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8O) 1. BD ( 1) C 1 - C 2 1.98942 -0.64481 280(v),78(v),234(v),276(g) 2. BD ( 1) C 1 - H 15 1.98886 -0.51353 275(v),276(v) 3. BD ( 1) C 1 - H 16 1.97271 -0.51912 277(v),276(v) 4. BD ( 1) C 1 - H 17 1.97271 -0.51912 277(v),276(v) 5. BD ( 1) C 2 - C 3 1.97766 -0.65675 288(v),281(v),278(g),280(g) 187(v),234(v),99(v),33(v) 276(g),272(v) 6. BD ( 1) C 2 - O 14 1.99496 -1.08053 55(g),278(v),275(g),78(v) 271(g) 7. BD ( 2) C 2 - O 14 1.97258 -0.38006 279(v),273(v),274(v) 8. BD ( 1) C 3 - C 4 1.97508 -0.70798 280(g),281(g),285(v),291(v) 275(g),276(v),121(v),122(v) 187(v),282(g),57(v) 9. BD ( 2) C 3 - C 4 1.64381 -0.26348 277(v),289(v),284(v),190(v) 123(v) 10. BD ( 1) C 3 - C 8 1.97274 -0.69836 278(g),288(g),282(v),290(v) 271(v),275(g),55(v),166(v) 165(v),291(g),99(v),100(v) 102(v) 11. BD ( 1) C 4 - C 5 1.97869 -0.71263 275(v),278(g),283(g),287(v) 78(v),144(v),143(v),282(g) 285(g),77(v) 12. BD ( 1) C 4 - H 13 1.97809 -0.53221 280(v),283(v),77(v),121(v) 278(g),281(g),82(v),285(v) 13. BD ( 1) C 5 - C 6 1.97927 -0.71197 281(g),286(g),282(v),290(v) 100(v),165(v),166(v),99(v) 285(g),287(g) 14. BD ( 2) C 5 - C 6 1.65100 -0.26402 279(v),289(v),167(v),101(v) 15. BD ( 1) C 5 - H 12 1.97944 -0.52755 278(v),286(v),143(v),99(v) 283(g),281(g),103(v) 16. BD ( 1) C 6 - C 7 1.97940 -0.70895 288(g),283(g),291(v),285(v) 188(v),122(v),121(v),290(g) 287(g),187(v) 17. BD ( 1) C 6 - H 11 1.97977 -0.52872 281(v),288(v),121(v),165(v) 283(g),286(g) 18. BD ( 1) C 7 - C 8 1.97913 -0.71119 280(g),275(v),286(g),287(v) 77(v),144(v),143(v),291(g) 290(g) 19. BD ( 2) C 7 - C 8 1.65030 -0.26055 284(v),279(v),146(v) 20. BD ( 1) C 7 - H 10 1.97952 -0.52463 280(v),283(v),187(v),143(v) 191(v),288(g),286(g) 21. BD ( 1) C 8 - H 9 1.97743 -0.51638 278(v),286(v),165(v),77(v) 280(g),79(v),288(g),290(v) 22. CR ( 1) C 1 1.99928 -10.03751 56(v),57(v),256(v) 23. CR ( 1) C 2 1.99928 -10.14014 77(v),278(v),34(v) 24. CR ( 1) C 3 1.99892 -10.04730 188(v),56(v),100(v),281(v) 288(v) 25. CR ( 1) C 4 1.99908 -10.04447 122(v),78(v),77(v),280(v) 275(v),283(v) 26. CR ( 1) C 5 1.99916 -10.04254 100(v),144(v),278(v),286(v) 27. CR ( 1) C 6 1.99915 -10.04547 166(v),122(v),281(v),288(v) 28. CR ( 1) C 7 1.99915 -10.04069 144(v),188(v),280(v),283(v) 29. CR ( 1) C 8 1.99907 -10.03662 78(v),166(v),278(v),286(v) 275(v) 30. CR ( 1) O 14 1.99976 -18.84771 55(v),271(v),275(v) 31. LP ( 1) O 14 1.97896 -0.69047 55(v),275(v),271(v),73(v) 32. LP ( 2) O 14 1.89332 -0.26873 271(v),275(v),57(v),56(v) 33. RY*( 1) C 1 0.00232 0.85371 34. RY*( 2) C 1 0.00109 0.89096 35. RY*( 3) C 1 0.00055 0.97629 36. RY*( 4) C 1 0.00031 0.96547 37. RY*( 5) C 1 0.00021 1.00444 38. RY*( 6) C 1 0.00017 1.42378 39. RY*( 7) C 1 0.00015 2.08934 40. RY*( 8) C 1 0.00006 2.03873 41. RY*( 9) C 1 0.00003 0.91886 42. RY*( 10) C 1 0.00003 0.74583 43. RY*( 11) C 1 0.00000 0.58829 44. RY*( 12) C 1 0.00000 3.04589 45. RY*( 13) C 1 0.00001 1.33337 46. RY*( 14) C 1 0.00000 3.44054 47. RY*( 15) C 1 0.00000 22.81743 48. RY*( 16) C 1 0.00000 2.48594 49. RY*( 17) C 1 0.00000 1.07744 50. RY*( 18) C 1 0.00000 3.38920 51. RY*( 19) C 1 0.00000 2.80434 52. RY*( 20) C 1 0.00000 3.52836 53. RY*( 21) C 1 0.00001 0.58379 54. RY*( 22) C 1 0.00000 3.23837 55. RY*( 1) C 2 0.01600 1.01098 56. RY*( 2) C 2 0.00400 1.75911 57. RY*( 3) C 2 0.00195 2.08715 58. RY*( 4) C 2 0.00141 1.69199 59. RY*( 5) C 2 0.00072 1.68686 60. RY*( 6) C 2 0.00062 1.75203 61. RY*( 7) C 2 0.00034 2.44730 62. RY*( 8) C 2 0.00028 1.36227 63. RY*( 9) C 2 0.00012 4.57773 64. RY*( 10) C 2 0.00006 1.40998 65. RY*( 11) C 2 0.00004 1.50862 66. RY*( 12) C 2 0.00005 5.48675 67. RY*( 13) C 2 0.00001 3.39587 68. RY*( 14) C 2 0.00001 3.00033 69. RY*( 15) C 2 0.00000 12.94842 70. RY*( 16) C 2 0.00000 2.98111 71. RY*( 17) C 2 0.00000 5.76114 72. RY*( 18) C 2 0.00000 3.01218 73. RY*( 19) C 2 0.00001 1.82525 74. RY*( 20) C 2 0.00000 3.03907 75. RY*( 21) C 2 0.00000 2.68180 76. RY*( 22) C 2 0.00000 0.42950 77. RY*( 1) C 3 0.00693 1.36435 78. RY*( 2) C 3 0.00522 1.27344 79. RY*( 3) C 3 0.00116 1.48629 80. RY*( 4) C 3 0.00092 0.68258 81. RY*( 5) C 3 0.00080 2.08060 82. RY*( 6) C 3 0.00060 2.60661 83. RY*( 7) C 3 0.00047 2.53528 84. RY*( 8) C 3 0.00025 1.87755 85. RY*( 9) C 3 0.00025 1.91374 86. RY*( 10) C 3 0.00011 3.46648 87. RY*( 11) C 3 0.00009 1.85367 88. RY*( 12) C 3 0.00007 3.23748 89. RY*( 13) C 3 0.00008 2.11088 90. RY*( 14) C 3 0.00005 1.65792 91. RY*( 15) C 3 0.00004 2.72046 92. RY*( 16) C 3 0.00004 2.59957 93. RY*( 17) C 3 0.00002 2.26275 94. RY*( 18) C 3 0.00000 2.59449 95. RY*( 19) C 3 0.00000 2.72784 96. RY*( 20) C 3 0.00000 18.74602 97. RY*( 21) C 3 0.00000 0.54814 98. RY*( 22) C 3 0.00000 3.44268 99. RY*( 1) C 4 0.00601 1.28442 100. RY*( 2) C 4 0.00184 1.44144 101. RY*( 3) C 4 0.00105 0.44886 102. RY*( 4) C 4 0.00090 1.88119 103. RY*( 5) C 4 0.00058 1.59783 104. RY*( 6) C 4 0.00043 2.73109 105. RY*( 7) C 4 0.00024 1.57967 106. RY*( 8) C 4 0.00015 2.24797 107. RY*( 9) C 4 0.00015 1.65135 108. RY*( 10) C 4 0.00009 0.94532 109. RY*( 11) C 4 0.00007 1.59846 110. RY*( 12) C 4 0.00005 3.92859 111. RY*( 13) C 4 0.00004 1.89437 112. RY*( 14) C 4 0.00002 2.19350 113. RY*( 15) C 4 0.00002 3.53137 114. RY*( 16) C 4 0.00003 0.66359 115. RY*( 17) C 4 0.00000 19.48031 116. RY*( 18) C 4 0.00000 1.54168 117. RY*( 19) C 4 0.00001 2.49469 118. RY*( 20) C 4 0.00000 2.79646 119. RY*( 21) C 4 0.00000 3.26063 120. RY*( 22) C 4 0.00000 3.49727 121. RY*( 1) C 5 0.00663 1.24004 122. RY*( 2) C 5 0.00219 1.30465 123. RY*( 3) C 5 0.00093 0.42725 124. RY*( 4) C 5 0.00075 1.83030 125. RY*( 5) C 5 0.00058 1.70036 126. RY*( 6) C 5 0.00034 3.05293 127. RY*( 7) C 5 0.00017 2.35444 128. RY*( 8) C 5 0.00011 1.82616 129. RY*( 9) C 5 0.00007 1.41273 130. RY*( 10) C 5 0.00004 2.89805 131. RY*( 11) C 5 0.00001 2.91298 132. RY*( 12) C 5 0.00001 2.72781 133. RY*( 13) C 5 0.00001 2.16996 134. RY*( 14) C 5 0.00002 1.86051 135. RY*( 15) C 5 0.00000 0.41304 136. RY*( 16) C 5 0.00000 1.40917 137. RY*( 17) C 5 0.00001 1.84695 138. RY*( 18) C 5 0.00001 2.35010 139. RY*( 19) C 5 0.00001 2.53727 140. RY*( 20) C 5 0.00000 2.77882 141. RY*( 21) C 5 0.00000 19.32626 142. RY*( 22) C 5 0.00000 3.36136 143. RY*( 1) C 6 0.00651 1.25008 144. RY*( 2) C 6 0.00217 1.32686 145. RY*( 3) C 6 0.00097 1.65647 146. RY*( 4) C 6 0.00082 0.45240 147. RY*( 5) C 6 0.00068 1.37674 148. RY*( 6) C 6 0.00037 2.98137 149. RY*( 7) C 6 0.00016 2.45344 150. RY*( 8) C 6 0.00012 1.37324 151. RY*( 9) C 6 0.00005 2.76354 152. RY*( 10) C 6 0.00004 2.24707 153. RY*( 11) C 6 0.00001 3.12095 154. RY*( 12) C 6 0.00001 2.18682 155. RY*( 13) C 6 0.00000 17.11714 156. RY*( 14) C 6 0.00000 0.36970 157. RY*( 15) C 6 0.00000 2.77473 158. RY*( 16) C 6 0.00000 1.44235 159. RY*( 17) C 6 0.00000 1.30704 160. RY*( 18) C 6 0.00000 2.93149 161. RY*( 19) C 6 0.00001 3.66879 162. RY*( 20) C 6 0.00001 3.12214 163. RY*( 21) C 6 0.00001 2.45490 164. RY*( 22) C 6 0.00000 3.37507 165. RY*( 1) C 7 0.00634 1.25719 166. RY*( 2) C 7 0.00216 1.33963 167. RY*( 3) C 7 0.00079 0.47729 168. RY*( 4) C 7 0.00074 1.73674 169. RY*( 5) C 7 0.00057 1.79123 170. RY*( 6) C 7 0.00033 2.78084 171. RY*( 7) C 7 0.00018 2.51925 172. RY*( 8) C 7 0.00011 1.81344 173. RY*( 9) C 7 0.00006 1.72590 174. RY*( 10) C 7 0.00004 3.03535 175. RY*( 11) C 7 0.00001 1.00773 176. RY*( 12) C 7 0.00001 2.41925 177. RY*( 13) C 7 0.00002 1.48542 178. RY*( 14) C 7 0.00001 2.59948 179. RY*( 15) C 7 0.00000 1.42502 180. RY*( 16) C 7 0.00000 2.91023 181. RY*( 17) C 7 0.00000 2.65678 182. RY*( 18) C 7 0.00001 3.07086 183. RY*( 19) C 7 0.00000 0.56913 184. RY*( 20) C 7 0.00001 2.04071 185. RY*( 21) C 7 0.00000 20.05261 186. RY*( 22) C 7 0.00000 3.11819 187. RY*( 1) C 8 0.00707 1.29458 188. RY*( 2) C 8 0.00298 1.02641 189. RY*( 3) C 8 0.00101 1.55551 190. RY*( 4) C 8 0.00089 0.55913 191. RY*( 5) C 8 0.00062 2.26217 192. RY*( 6) C 8 0.00036 2.78910 193. RY*( 7) C 8 0.00030 1.67212 194. RY*( 8) C 8 0.00020 1.56779 195. RY*( 9) C 8 0.00014 2.05043 196. RY*( 10) C 8 0.00010 0.85833 197. RY*( 11) C 8 0.00006 3.95224 198. RY*( 12) C 8 0.00005 1.74866 199. RY*( 13) C 8 0.00003 2.59964 200. RY*( 14) C 8 0.00001 2.80197 201. RY*( 15) C 8 0.00001 1.25257 202. RY*( 16) C 8 0.00000 2.45382 203. RY*( 17) C 8 0.00001 1.70326 204. RY*( 18) C 8 0.00001 2.70950 205. RY*( 19) C 8 0.00000 19.85881 206. RY*( 20) C 8 0.00000 2.81200 207. RY*( 21) C 8 0.00000 1.67300 208. RY*( 22) C 8 0.00000 3.50969 209. RY*( 1) H 9 0.00103 1.34637 210. RY*( 2) H 9 0.00019 2.07804 211. RY*( 3) H 9 0.00018 1.93255 212. RY*( 4) H 9 0.00006 2.59824 213. RY*( 5) H 9 0.00004 2.51458 214. RY*( 1) H 10 0.00053 1.15051 215. RY*( 2) H 10 0.00020 1.90983 216. RY*( 3) H 10 0.00016 2.14365 217. RY*( 4) H 10 0.00005 2.55297 218. RY*( 5) H 10 0.00004 2.64839 219. RY*( 1) H 11 0.00045 1.15137 220. RY*( 2) H 11 0.00020 1.90443 221. RY*( 3) H 11 0.00016 2.14270 222. RY*( 4) H 11 0.00005 2.54179 223. RY*( 5) H 11 0.00004 2.61434 224. RY*( 1) H 12 0.00055 1.15175 225. RY*( 2) H 12 0.00020 1.90694 226. RY*( 3) H 12 0.00015 2.14264 227. RY*( 4) H 12 0.00005 2.59447 228. RY*( 5) H 12 0.00004 2.60887 229. RY*( 1) H 13 0.00057 1.23475 230. RY*( 2) H 13 0.00021 1.91331 231. RY*( 3) H 13 0.00017 2.01817 232. RY*( 4) H 13 0.00006 2.63565 233. RY*( 5) H 13 0.00004 2.61700 234. RY*( 1) O 14 0.00468 0.88581 235. RY*( 2) O 14 0.00078 0.76021 236. RY*( 3) O 14 0.00058 1.34317 237. RY*( 4) O 14 0.00022 1.25930 238. RY*( 5) O 14 0.00013 2.17022 239. RY*( 6) O 14 0.00009 1.49269 240. RY*( 7) O 14 0.00009 2.16597 241. RY*( 8) O 14 0.00004 1.56361 242. RY*( 9) O 14 0.00004 2.31750 243. RY*( 10) O 14 0.00002 1.99776 244. RY*( 11) O 14 0.00000 1.18022 245. RY*( 12) O 14 0.00000 4.97481 246. RY*( 13) O 14 0.00000 1.56677 247. RY*( 14) O 14 0.00000 6.69394 248. RY*( 15) O 14 0.00000 1.62030 249. RY*( 16) O 14 0.00000 6.49131 250. RY*( 17) O 14 0.00000 49.50314 251. RY*( 18) O 14 0.00000 6.70567 252. RY*( 19) O 14 0.00000 4.57263 253. RY*( 20) O 14 0.00000 6.39984 254. RY*( 21) O 14 0.00000 4.44448 255. RY*( 22) O 14 0.00000 6.66207 256. RY*( 1) H 15 0.00142 0.97991 257. RY*( 2) H 15 0.00012 2.11194 258. RY*( 3) H 15 0.00011 1.89438 259. RY*( 4) H 15 0.00009 2.22001 260. RY*( 5) H 15 0.00003 2.32774 261. RY*( 1) H 16 0.00088 0.75009 262. RY*( 2) H 16 0.00012 1.97304 263. RY*( 3) H 16 0.00013 2.03557 264. RY*( 4) H 16 0.00007 2.20039 265. RY*( 5) H 16 0.00003 2.58918 266. RY*( 1) H 17 0.00088 0.75009 267. RY*( 2) H 17 0.00012 1.97304 268. RY*( 3) H 17 0.00013 2.03557 269. RY*( 4) H 17 0.00007 2.20039 270. RY*( 5) H 17 0.00003 2.58918 271. BD*( 1) C 1 - C 2 0.05360 0.37572 272. BD*( 1) C 1 - H 15 0.00408 0.40119 273. BD*( 1) C 1 - H 16 0.00586 0.37756 274. BD*( 1) C 1 - H 17 0.00586 0.37756 275. BD*( 1) C 2 - C 3 0.06873 0.42568 276. BD*( 1) C 2 - O 14 0.01127 0.60575 277. BD*( 2) C 2 - O 14 0.13195 0.01147 279(v),65(g),235(g),273(v) 274(v) 278. BD*( 1) C 3 - C 4 0.02311 0.55624 279. BD*( 2) C 3 - C 4 0.36928 0.01886 284(v),289(v),277(v),101(g) 80(g),190(v) 280. BD*( 1) C 3 - C 8 0.02267 0.55491 281. BD*( 1) C 4 - C 5 0.01589 0.56293 282. BD*( 1) C 4 - H 13 0.01433 0.42331 283. BD*( 1) C 5 - C 6 0.01629 0.56053 284. BD*( 2) C 5 - C 6 0.32093 0.01773 279(v),289(v),146(g),123(g) 135(g),156(g) 285. BD*( 1) C 5 - H 12 0.01415 0.42216 286. BD*( 1) C 6 - C 7 0.01672 0.55770 287. BD*( 1) C 6 - H 11 0.01386 0.42408 288. BD*( 1) C 7 - C 8 0.01499 0.57242 289. BD*( 2) C 7 - C 8 0.28402 0.02489 279(v),284(v),167(g),190(g) 196(g) 290. BD*( 1) C 7 - H 10 0.01452 0.42595 291. BD*( 1) C 8 - H 9 0.01538 0.43938 ------------------------------- Total Lewis 62.43769 ( 97.5589%) Valence non-Lewis 1.43748 ( 2.2461%) Rydberg non-Lewis 0.12483 ( 0.1950%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C8H8O1\CESCHWARZ\31-Jul-2 019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C8H8O 342 acetophenone\\0,1\C\C,1,1.515786588\C,2,1.499293446 ,1,119.0125941\C,3,1.398270894,2,122.5413709,1,0.,0\C,4,1.390391256,3, 120.4687271,2,180.,0\C,5,1.39059048,4,119.9896455,3,0.,0\C,6,1.3936970 69,5,119.9639013,4,0.,0\C,3,1.399414673,4,119.0280162,5,0.,0\H,8,1.082 413939,3,118.2899475,4,180.,0\H,7,1.083547868,6,119.9849641,5,180.,0\H ,6,1.083727359,7,120.0514744,8,180.,0\H,5,1.083435669,6,120.1091985,7, 180.,0\H,4,1.082423971,5,119.1857403,6,180.,0\O,2,1.215823235,3,120.59 93138,4,180.,0\H,1,1.087691358,2,108.7127625,3,180.,0\H,1,1.093174537, 2,110.9193224,3,-59.6224787,0\H,1,1.093174537,2,110.9193224,3,59.62247 87,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-385.0117686\RMSD=8.403e- 09\Dipole=1.2021457,0.,-0.3782372\Quadrupole=-3.7264255,-2.0940243,5.8 204498,0.,1.668845,0.\PG=CS [SG(C8H6O1),X(H2)]\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 6 minutes 8.5 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 19:21:33 2019.