Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567449/Gau-23410.inp" -scrdir="/scratch/webmo-5066/567449/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23411. 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 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------- #N M062X/cc-pVTZ 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=16,6=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------ C8H8O 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 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 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 1.50937 B2 1.49869 B3 1.39172 B4 1.38769 B5 1.38685 B6 1.39009 B7 1.39319 B8 1.08131 B9 1.08152 B10 1.0818 B11 1.08134 B12 1.08159 B13 1.20751 B14 1.08533 B15 1.09062 B16 1.09062 A1 118.42628 A2 122.29471 A3 120.27438 A4 119.90617 A5 120.08097 A6 119.46798 A7 118.32969 A8 120.03273 A9 119.90454 A10 120.16104 A11 119.43155 A12 120.9669 A13 108.72968 A14 110.46351 A15 110.46351 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 -59.43522 D14 59.43522 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 1.509367 3 6 0 1.317989 0.000000 2.222782 4 6 0 2.531911 0.000000 1.542146 5 6 0 3.728241 0.000000 2.245337 6 6 0 3.715159 0.000000 3.632130 7 6 0 2.505769 0.000000 4.317499 8 6 0 1.313394 0.000000 3.615964 9 1 0 0.359901 0.000000 4.125953 10 1 0 2.497506 0.000000 5.398985 11 1 0 4.647794 0.000000 4.180288 12 1 0 4.668270 0.000000 1.710879 13 1 0 2.551071 0.000000 0.460721 14 8 0 -1.035396 0.000000 2.130682 15 1 0 -1.027856 0.000000 -0.348504 16 1 0 0.519596 0.879823 -0.381293 17 1 0 0.519596 -0.879823 -0.381293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509367 0.000000 3 C 2.584155 1.498685 0.000000 4 C 2.964589 2.532123 1.391715 0.000000 5 C 4.352162 3.800188 2.410357 1.387690 0.000000 6 C 5.195650 4.278847 2.780770 2.401689 1.386854 7 C 4.991962 3.763574 2.408041 2.775477 2.405887 8 C 3.847103 2.482490 1.393189 2.405307 2.776707 9 H 4.141620 2.641222 2.130726 3.375454 3.857775 10 H 5.948662 4.622409 3.388145 3.856992 3.385292 11 H 6.251144 5.360579 3.862568 3.381827 2.142338 12 H 4.971906 4.672617 3.389162 2.143012 1.081342 13 H 2.592341 2.758192 2.150663 1.081595 2.137892 14 O 2.368934 1.207509 2.355187 3.615530 4.765016 15 H 1.085331 2.123245 3.480589 4.030694 5.417422 16 H 1.090620 2.149107 2.862294 2.919437 4.238947 17 H 1.090620 2.149107 2.862294 2.919437 4.238947 6 7 8 9 10 6 C 0.000000 7 C 1.390092 0.000000 8 C 2.401819 1.383441 0.000000 9 H 3.391404 2.154401 1.081314 0.000000 10 H 2.145800 1.081517 2.140393 2.487964 0.000000 11 H 1.081797 2.146415 3.381817 4.288238 2.471631 12 H 2.144673 3.386868 3.858048 4.939091 4.279525 13 H 3.378303 3.857045 3.389307 4.270264 4.938555 14 O 4.982181 4.161974 2.779007 2.434741 4.812817 15 H 6.192062 5.853041 4.604178 4.684723 6.742537 16 H 5.205120 5.176642 4.169204 4.595091 6.172344 17 H 5.205120 5.176642 4.169204 4.595091 6.172344 11 12 13 14 15 11 H 0.000000 12 H 2.469494 0.000000 13 H 4.269827 2.458744 0.000000 14 O 6.041485 5.719094 3.956200 0.000000 15 H 7.261058 6.056971 3.669273 2.479197 0.000000 16 H 6.214831 4.728928 2.368537 3.082548 1.780385 17 H 6.214831 4.728928 2.368537 3.082548 1.780385 16 17 16 H 0.000000 17 H 1.759646 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 1.718618 2.139307 0.000000 2 6 0 0.280282 1.681729 0.000000 3 6 0 0.000000 0.209486 0.000000 4 6 0 1.016616 -0.740967 0.000000 5 6 0 0.709195 -2.094177 0.000000 6 6 0 -0.616301 -2.502129 0.000000 7 6 0 -1.636054 -1.557429 0.000000 8 6 0 -1.329012 -0.208490 0.000000 9 1 0 -2.104061 0.545524 0.000000 10 1 0 -2.669150 -1.877416 0.000000 11 1 0 -0.855926 -3.557053 0.000000 12 1 0 1.503479 -2.827942 0.000000 13 1 0 2.052958 -0.431383 0.000000 14 8 0 -0.625683 2.480043 0.000000 15 1 0 1.739118 3.224444 0.000000 16 1 0 2.239487 1.759755 0.879823 17 1 0 2.239487 1.759755 -0.879823 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7250166 1.2277768 0.9287114 Standard basis: CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 3 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 4 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 5 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 6 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 7 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 8 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 14 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** There are 297 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 254 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 382 basis functions, 604 primitive gaussians, 435 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1434161719 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= 382 RedAO= T EigKep= 4.46D-05 NBF= 254 128 NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 254 128 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -384.866347071 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0057 ********************************************************************** 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") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (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 -- -19.61576 -10.63297 -10.55907 -10.55696 -10.55691 Alpha occ. eigenvalues -- -10.55422 -10.55237 -10.55122 -10.54211 -1.17225 Alpha occ. eigenvalues -- -0.97793 -0.88009 -0.85799 -0.83299 -0.72183 Alpha occ. eigenvalues -- -0.69999 -0.64007 -0.59784 -0.54673 -0.54093 Alpha occ. eigenvalues -- -0.52427 -0.52341 -0.50107 -0.49591 -0.46207 Alpha occ. eigenvalues -- -0.45725 -0.42969 -0.42718 -0.41159 -0.32856 Alpha occ. eigenvalues -- -0.32279 -0.31912 Alpha virt. eigenvalues -- -0.02645 0.01301 0.06558 0.07484 0.08347 Alpha virt. eigenvalues -- 0.10208 0.11875 0.13817 0.14181 0.14693 Alpha virt. eigenvalues -- 0.15588 0.19650 0.20115 0.24848 0.25261 Alpha virt. eigenvalues -- 0.26159 0.28054 0.29144 0.29798 0.29874 Alpha virt. eigenvalues -- 0.30865 0.31423 0.34530 0.35833 0.36205 Alpha virt. eigenvalues -- 0.38079 0.38569 0.41710 0.42249 0.42323 Alpha virt. eigenvalues -- 0.42850 0.43368 0.43736 0.44850 0.45535 Alpha virt. eigenvalues -- 0.46398 0.47304 0.48876 0.49256 0.49815 Alpha virt. eigenvalues -- 0.50842 0.51515 0.52356 0.52380 0.55320 Alpha virt. eigenvalues -- 0.56430 0.57218 0.58440 0.59699 0.59710 Alpha virt. eigenvalues -- 0.61323 0.64664 0.66614 0.68838 0.69599 Alpha virt. eigenvalues -- 0.70317 0.72057 0.73221 0.75010 0.76617 Alpha virt. eigenvalues -- 0.77506 0.77923 0.79773 0.80965 0.81442 Alpha virt. eigenvalues -- 0.82801 0.83303 0.86733 0.89012 0.89770 Alpha virt. eigenvalues -- 0.92021 0.93024 0.93481 0.94720 0.96218 Alpha virt. eigenvalues -- 0.98061 0.99600 1.00020 1.02181 1.04341 Alpha virt. eigenvalues -- 1.04401 1.06796 1.08237 1.09059 1.10529 Alpha virt. eigenvalues -- 1.11298 1.13772 1.15487 1.16764 1.17215 Alpha virt. eigenvalues -- 1.20438 1.21550 1.22890 1.23476 1.27525 Alpha virt. eigenvalues -- 1.28832 1.29082 1.29128 1.29710 1.32270 Alpha virt. eigenvalues -- 1.33300 1.34537 1.35002 1.38140 1.39509 Alpha virt. eigenvalues -- 1.39582 1.39596 1.41620 1.42769 1.44369 Alpha virt. eigenvalues -- 1.44612 1.46809 1.47787 1.50313 1.54413 Alpha virt. eigenvalues -- 1.55871 1.56532 1.56724 1.57510 1.63670 Alpha virt. eigenvalues -- 1.64555 1.75021 1.78555 1.82469 1.83101 Alpha virt. eigenvalues -- 1.89780 1.95631 1.96855 2.00375 2.03996 Alpha virt. eigenvalues -- 2.04359 2.05215 2.12025 2.13810 2.15646 Alpha virt. eigenvalues -- 2.17203 2.18910 2.21169 2.23413 2.25092 Alpha virt. eigenvalues -- 2.26355 2.29740 2.33144 2.34856 2.36820 Alpha virt. eigenvalues -- 2.40224 2.40396 2.42343 2.42387 2.46215 Alpha virt. eigenvalues -- 2.47273 2.48247 2.51525 2.53196 2.54347 Alpha virt. eigenvalues -- 2.55732 2.57816 2.60508 2.62473 2.64436 Alpha virt. eigenvalues -- 2.65225 2.66402 2.66569 2.67517 2.70817 Alpha virt. eigenvalues -- 2.74175 2.74344 2.74906 2.75421 2.77314 Alpha virt. eigenvalues -- 2.78227 2.80033 2.82004 2.83286 2.86332 Alpha virt. eigenvalues -- 2.86370 2.87394 2.87973 2.91348 2.91785 Alpha virt. eigenvalues -- 2.92483 2.94425 2.95545 2.96934 2.98870 Alpha virt. eigenvalues -- 3.00721 3.01066 3.01231 3.02181 3.03203 Alpha virt. eigenvalues -- 3.05242 3.05784 3.07171 3.07662 3.09641 Alpha virt. eigenvalues -- 3.09737 3.10192 3.12701 3.13239 3.15091 Alpha virt. eigenvalues -- 3.15741 3.16661 3.16899 3.18548 3.20341 Alpha virt. eigenvalues -- 3.23023 3.23304 3.26996 3.27287 3.28695 Alpha virt. eigenvalues -- 3.29997 3.31947 3.33501 3.33940 3.35492 Alpha virt. eigenvalues -- 3.35702 3.36060 3.36572 3.37928 3.41334 Alpha virt. eigenvalues -- 3.42035 3.42934 3.46533 3.49106 3.52711 Alpha virt. eigenvalues -- 3.54199 3.54880 3.55390 3.57239 3.58680 Alpha virt. eigenvalues -- 3.61385 3.64106 3.66224 3.69342 3.69849 Alpha virt. eigenvalues -- 3.72063 3.73154 3.75775 3.76540 3.77252 Alpha virt. eigenvalues -- 3.78046 3.78709 3.79288 3.79818 3.80913 Alpha virt. eigenvalues -- 3.81235 3.83100 3.85367 3.87341 3.89561 Alpha virt. eigenvalues -- 3.90751 3.93363 3.94773 3.96176 3.98075 Alpha virt. eigenvalues -- 3.99814 4.01814 4.02285 4.05044 4.05940 Alpha virt. eigenvalues -- 4.06779 4.08714 4.10037 4.10512 4.14368 Alpha virt. eigenvalues -- 4.14419 4.16698 4.19028 4.20028 4.20079 Alpha virt. eigenvalues -- 4.22837 4.24453 4.26225 4.27530 4.28289 Alpha virt. eigenvalues -- 4.29872 4.30430 4.31937 4.33419 4.35141 Alpha virt. eigenvalues -- 4.35334 4.39120 4.40843 4.47645 4.50063 Alpha virt. eigenvalues -- 4.57183 4.60549 4.62281 4.65223 4.65714 Alpha virt. eigenvalues -- 4.68294 4.72531 4.73757 4.74479 4.77677 Alpha virt. eigenvalues -- 4.79468 4.82561 4.87941 4.88567 4.93565 Alpha virt. eigenvalues -- 4.94349 4.95929 4.99632 5.00012 5.03645 Alpha virt. eigenvalues -- 5.04371 5.08379 5.11371 5.11455 5.13535 Alpha virt. eigenvalues -- 5.14129 5.20598 5.22915 5.25613 5.25971 Alpha virt. eigenvalues -- 5.27016 5.33664 5.34773 5.43787 5.51081 Alpha virt. eigenvalues -- 5.55616 5.59121 5.61117 5.65940 5.73713 Alpha virt. eigenvalues -- 5.76567 5.79621 5.85363 5.94017 5.96475 Alpha virt. eigenvalues -- 6.02765 6.21141 6.30456 6.31397 6.40351 Alpha virt. eigenvalues -- 6.51256 6.58775 6.85884 6.88357 7.05803 Alpha virt. eigenvalues -- 7.10449 8.89041 10.57965 12.22209 12.80487 Alpha virt. eigenvalues -- 12.93210 13.26100 13.59984 13.90284 15.58867 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.61576 -10.63297 -10.55907 -10.55696 -10.55691 1 1 C 1S 0.00000 0.00215 -0.00021 0.00005 -0.00006 2 2S 0.00005 0.00027 -0.00022 -0.00031 0.00054 3 3S -0.00002 0.00052 -0.00009 0.00003 -0.00005 4 4S 0.00086 0.00111 0.00212 -0.00141 0.00566 5 5PX -0.00007 -0.00037 -0.00010 -0.00002 -0.00001 6 5PY 0.00003 -0.00012 -0.00002 0.00006 -0.00014 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00029 -0.00029 0.00235 0.00037 0.00029 9 6PY 0.00019 0.00006 0.00054 -0.00037 0.00083 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX -0.00024 0.00101 0.00025 0.00026 -0.00089 12 7PY -0.00023 -0.00105 -0.00039 0.00055 -0.00152 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00005 0.00002 0.00011 0.00002 0.00003 15 8D+1 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-0.00058 -0.00024 0.00000 0.00000 0.00000 378 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000 379 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 380 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 381 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 382 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 361 362 363 364 365 361 5PX 0.00072 362 5PY 0.00000 0.00028 363 5PZ 0.00000 0.00000 0.00061 364 6D 0 0.00000 0.00000 0.00000 0.00002 365 6D+1 0.00000 0.00000 0.00000 0.00000 0.00004 366 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 367 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 368 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 369 17 H 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 370 2S 0.00000 0.00000 -0.00058 0.00001 0.00000 371 3S 0.00000 0.00000 -0.00024 0.00000 0.00000 372 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 373 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 374 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 375 5PX -0.00004 0.00000 0.00000 0.00000 -0.00001 376 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 377 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 378 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 379 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 380 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 381 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 382 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 366 367 368 369 370 366 6D-1 0.00002 367 6D+2 0.00000 0.00001 368 6D-2 0.00000 0.00000 0.00001 369 17 H 1S 0.00000 0.00000 0.00000 0.08030 370 2S 0.00000 0.00000 0.00000 0.07913 0.16369 371 3S 0.00000 0.00000 0.00000 0.01703 0.05538 372 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 373 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 374 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 375 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 376 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 377 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 378 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 379 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 380 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 381 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 382 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 371 372 373 374 375 371 3S 0.03312 372 4PX 0.00000 0.00016 373 4PY 0.00000 0.00000 0.00010 374 4PZ 0.00000 0.00000 0.00000 0.00035 375 5PX 0.00000 0.00015 0.00000 0.00000 0.00072 376 5PY 0.00000 0.00000 0.00008 0.00000 0.00000 377 5PZ 0.00000 0.00000 0.00000 0.00021 0.00000 378 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 379 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 380 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 381 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 382 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 376 377 378 379 380 376 5PY 0.00028 377 5PZ 0.00000 0.00061 378 6D 0 0.00000 0.00000 0.00002 379 6D+1 0.00000 0.00000 0.00000 0.00004 380 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002 381 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 382 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 381 382 381 6D+2 0.00001 382 6D-2 0.00000 0.00001 Gross orbital populations: 1 1 1 C 1S 1.96385 2 2S 0.80525 3 3S 0.16907 4 4S 0.45904 5 5PX 0.28781 6 5PY 0.30052 7 5PZ 0.29294 8 6PX 0.50229 9 6PY 0.51546 10 6PZ 0.48910 11 7PX 0.13439 12 7PY 0.25402 13 7PZ 0.20345 14 8D 0 0.00264 15 8D+1 0.00243 16 8D-1 0.00134 17 8D+2 0.00375 18 8D-2 0.00197 19 9D 0 0.00361 20 9D+1 0.00512 21 9D-1 0.00099 22 9D+2 0.00410 23 9D-2 0.00583 24 10F 0 0.00012 25 10F+1 0.00056 26 10F-1 0.00039 27 10F+2 0.00022 28 10F-2 -0.00020 29 10F+3 0.00059 30 10F-3 0.00065 31 2 C 1S 1.96275 32 2S 0.80894 33 3S 0.18561 34 4S 0.17903 35 5PX 0.31518 36 5PY 0.31163 37 5PZ 0.18466 38 6PX 0.46042 39 6PY 0.45530 40 6PZ 0.37119 41 7PX 0.04503 42 7PY 0.07556 43 7PZ 0.15784 44 8D 0 0.00247 45 8D+1 0.00470 46 8D-1 0.00417 47 8D+2 0.01940 48 8D-2 0.01053 49 9D 0 0.00393 50 9D+1 0.03298 51 9D-1 0.02775 52 9D+2 0.06589 53 9D-2 0.01316 54 10F 0 0.00177 55 10F+1 0.00079 56 10F-1 0.00080 57 10F+2 0.00067 58 10F-2 0.00200 59 10F+3 0.00481 60 10F-3 0.00358 61 3 C 1S 1.96303 62 2S 0.81370 63 3S 0.17553 64 4S 0.20592 65 5PX 0.32434 66 5PY 0.30472 67 5PZ 0.23199 68 6PX 0.50179 69 6PY 0.51147 70 6PZ 0.47603 71 7PX 0.09874 72 7PY 0.11177 73 7PZ 0.27520 74 8D 0 0.00219 75 8D+1 0.00234 76 8D-1 0.00130 77 8D+2 0.00737 78 8D-2 0.00708 79 9D 0 -0.00182 80 9D+1 0.02033 81 9D-1 0.01026 82 9D+2 -0.01039 83 9D-2 -0.00649 84 10F 0 0.00147 85 10F+1 0.00093 86 10F-1 0.00111 87 10F+2 0.00044 88 10F-2 0.00073 89 10F+3 0.00264 90 10F-3 0.00210 91 4 C 1S 1.96373 92 2S 0.81917 93 3S 0.17787 94 4S 0.27995 95 5PX 0.31411 96 5PY 0.32526 97 5PZ 0.22084 98 6PX 0.50261 99 6PY 0.49113 100 6PZ 0.44797 101 7PX 0.15585 102 7PY 0.06695 103 7PZ 0.27781 104 8D 0 0.00199 105 8D+1 0.00098 106 8D-1 0.00243 107 8D+2 0.00636 108 8D-2 0.00637 109 9D 0 0.00268 110 9D+1 0.00618 111 9D-1 0.02019 112 9D+2 0.00329 113 9D-2 -0.00259 114 10F 0 0.00119 115 10F+1 0.00064 116 10F-1 0.00082 117 10F+2 0.00045 118 10F-2 0.00071 119 10F+3 0.00205 120 10F-3 0.00186 121 5 C 1S 1.96352 122 2S 0.81545 123 3S 0.17666 124 4S 0.30376 125 5PX 0.31891 126 5PY 0.31861 127 5PZ 0.22526 128 6PX 0.49473 129 6PY 0.49119 130 6PZ 0.45809 131 7PX 0.11008 132 7PY 0.10547 133 7PZ 0.27806 134 8D 0 0.00205 135 8D+1 0.00156 136 8D-1 0.00168 137 8D+2 0.00627 138 8D-2 0.00665 139 9D 0 0.00250 140 9D+1 0.01161 141 9D-1 0.01273 142 9D+2 -0.00021 143 9D-2 -0.00301 144 10F 0 0.00124 145 10F+1 0.00071 146 10F-1 0.00072 147 10F+2 0.00089 148 10F-2 0.00026 149 10F+3 0.00208 150 10F-3 0.00169 151 6 C 1S 1.96342 152 2S 0.81778 153 3S 0.17730 154 4S 0.30489 155 5PX 0.32561 156 5PY 0.31485 157 5PZ 0.21849 158 6PX 0.48801 159 6PY 0.50431 160 6PZ 0.44589 161 7PX 0.06502 162 7PY 0.14697 163 7PZ 0.27069 164 8D 0 0.00199 165 8D+1 0.00241 166 8D-1 0.00094 167 8D+2 0.00661 168 8D-2 0.00627 169 9D 0 0.00238 170 9D+1 0.01911 171 9D-1 0.00605 172 9D+2 -0.00069 173 9D-2 0.00006 174 10F 0 0.00118 175 10F+1 0.00077 176 10F-1 0.00063 177 10F+2 0.00037 178 10F-2 0.00077 179 10F+3 0.00209 180 10F-3 0.00174 181 7 C 1S 1.96348 182 2S 0.81594 183 3S 0.17675 184 4S 0.30334 185 5PX 0.31413 186 5PY 0.32454 187 5PZ 0.22364 188 6PX 0.50233 189 6PY 0.48642 190 6PZ 0.45528 191 7PX 0.13939 192 7PY 0.06973 193 7PZ 0.27806 194 8D 0 0.00203 195 8D+1 0.00101 196 8D-1 0.00215 197 8D+2 0.00648 198 8D-2 0.00653 199 9D 0 0.00227 200 9D+1 0.00652 201 9D-1 0.01717 202 9D+2 0.00012 203 9D-2 -0.00118 204 10F 0 0.00121 205 10F+1 0.00066 206 10F-1 0.00076 207 10F+2 0.00044 208 10F-2 0.00064 209 10F+3 0.00208 210 10F-3 0.00176 211 8 C 1S 1.96373 212 2S 0.82122 213 3S 0.17829 214 4S 0.30087 215 5PX 0.32017 216 5PY 0.32474 217 5PZ 0.21496 218 6PX 0.50127 219 6PY 0.50128 220 6PZ 0.44096 221 7PX 0.11917 222 7PY 0.10547 223 7PZ 0.25026 224 8D 0 0.00197 225 8D+1 0.00160 226 8D-1 0.00179 227 8D+2 0.00620 228 8D-2 0.00653 229 9D 0 0.00304 230 9D+1 0.01250 231 9D-1 0.01345 232 9D+2 -0.00095 233 9D-2 0.00037 234 10F 0 0.00115 235 10F+1 0.00068 236 10F-1 0.00073 237 10F+2 0.00092 238 10F-2 0.00030 239 10F+3 0.00235 240 10F-3 0.00172 241 9 H 1S 0.27589 242 2S 0.46020 243 3S 0.09523 244 4PX 0.00405 245 4PY 0.00421 246 4PZ 0.00084 247 5PX 0.00455 248 5PY 0.00543 249 5PZ 0.00820 250 6D 0 0.00018 251 6D+1 0.00017 252 6D-1 0.00021 253 6D+2 0.00089 254 6D-2 0.00066 255 10 H 1S 0.27878 256 2S 0.48529 257 3S 0.09894 258 4PX 0.00649 259 4PY 0.00138 260 4PZ 0.00088 261 5PX 0.00474 262 5PY 0.00562 263 5PZ 0.00938 264 6D 0 0.00018 265 6D+1 0.00035 266 6D-1 0.00005 267 6D+2 0.00070 268 6D-2 0.00076 269 11 H 1S 0.27881 270 2S 0.48347 271 3S 0.09947 272 4PX 0.00116 273 4PY 0.00672 274 4PZ 0.00085 275 5PX 0.00564 276 5PY 0.00457 277 5PZ 0.00915 278 6D 0 0.00018 279 6D+1 0.00003 280 6D-1 0.00035 281 6D+2 0.00067 282 6D-2 0.00079 283 12 H 1S 0.27886 284 2S 0.48931 285 3S 0.09967 286 4PX 0.00417 287 4PY 0.00369 288 4PZ 0.00089 289 5PX 0.00514 290 5PY 0.00566 291 5PZ 0.00960 292 6D 0 0.00018 293 6D+1 0.00021 294 6D-1 0.00018 295 6D+2 0.00082 296 6D-2 0.00064 297 13 H 1S 0.27899 298 2S 0.47674 299 3S 0.09345 300 4PX 0.00657 301 4PY 0.00143 302 4PZ 0.00087 303 5PX 0.00448 304 5PY 0.00608 305 5PZ 0.00945 306 6D 0 0.00020 307 6D+1 0.00034 308 6D-1 0.00006 309 6D+2 0.00077 310 6D-2 0.00078 311 14 O 1S 1.96089 312 2S 0.99248 313 3S 0.24900 314 4S 0.58311 315 5PX 0.46065 316 5PY 0.47148 317 5PZ 0.34220 318 6PX 0.73292 319 6PY 0.74979 320 6PZ 0.58066 321 7PX 0.37373 322 7PY 0.39955 323 7PZ 0.38113 324 8D 0 0.00059 325 8D+1 0.00064 326 8D-1 0.00051 327 8D+2 0.00081 328 8D-2 0.00190 329 9D 0 0.00246 330 9D+1 0.00604 331 9D-1 0.00488 332 9D+2 0.00723 333 9D-2 0.00858 334 10F 0 0.00014 335 10F+1 0.00017 336 10F-1 0.00014 337 10F+2 0.00001 338 10F-2 0.00054 339 10F+3 0.00066 340 10F-3 0.00072 341 15 H 1S 0.27605 342 2S 0.45530 343 3S 0.10416 344 4PX 0.00095 345 4PY 0.00684 346 4PZ 0.00094 347 5PX 0.00757 348 5PY -0.00011 349 5PZ 0.00697 350 6D 0 0.00019 351 6D+1 0.00002 352 6D-1 0.00051 353 6D+2 0.00055 354 6D-2 0.00083 355 16 H 1S 0.27320 356 2S 0.46549 357 3S 0.10414 358 4PX 0.00230 359 4PY 0.00162 360 4PZ 0.00451 361 5PX 0.00897 362 5PY 0.00611 363 5PZ -0.00023 364 6D 0 0.00049 365 6D+1 0.00064 366 6D-1 0.00037 367 6D+2 0.00037 368 6D-2 0.00013 369 17 H 1S 0.27320 370 2S 0.46549 371 3S 0.10414 372 4PX 0.00230 373 4PY 0.00162 374 4PZ 0.00451 375 5PX 0.00897 376 5PY 0.00611 377 5PZ -0.00023 378 6D 0 0.00049 379 6D+1 0.00064 380 6D-1 0.00037 381 6D+2 0.00037 382 6D-2 0.00013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.109129 0.377473 -0.151183 -0.016784 -0.001906 0.000027 2 C 0.377473 4.701081 0.028970 -0.021831 0.002857 -0.002210 3 C -0.151183 0.028970 5.920642 0.420762 -0.060534 -0.035744 4 C -0.016784 -0.021831 0.420762 4.994092 0.505929 -0.058165 5 C -0.001906 0.002857 -0.060534 0.505929 4.898373 0.497487 6 C 0.000027 -0.002210 -0.035744 -0.058165 0.497487 4.929145 7 C -0.000005 0.011336 -0.081175 -0.030475 -0.066792 0.478810 8 C 0.024076 -0.004406 0.267947 -0.075532 -0.024915 -0.058747 9 H 0.002102 -0.000151 -0.080774 0.003963 -0.000981 0.007044 10 H 0.000005 -0.000210 0.009023 -0.001277 0.006629 -0.053502 11 H -0.000001 0.000024 -0.001440 0.007695 -0.051369 0.436768 12 H 0.000017 0.000062 0.007977 -0.052699 0.438091 -0.050689 13 H 0.005146 -0.003592 -0.061091 0.425026 -0.033867 0.005690 14 O -0.089867 0.753240 -0.191068 0.004227 -0.000061 -0.000041 15 H 0.385245 -0.040102 0.015722 0.000113 0.000053 0.000005 16 H 0.383924 -0.044995 0.013881 -0.003107 0.000101 0.000005 17 H 0.383924 -0.044995 0.013881 -0.003107 0.000101 0.000005 7 8 9 10 11 12 1 C -0.000005 0.024076 0.002102 0.000005 -0.000001 0.000017 2 C 0.011336 -0.004406 -0.000151 -0.000210 0.000024 0.000062 3 C -0.081175 0.267947 -0.080774 0.009023 -0.001440 0.007977 4 C -0.030475 -0.075532 0.003963 -0.001277 0.007695 -0.052699 5 C -0.066792 -0.024915 -0.000981 0.006629 -0.051369 0.438091 6 C 0.478810 -0.058747 0.007044 -0.053502 0.436768 -0.050689 7 C 4.947357 0.483992 -0.035477 0.439414 -0.051973 0.006198 8 C 0.483992 5.066508 0.433242 -0.052992 0.007231 -0.001199 9 H -0.035477 0.433242 0.518433 -0.007615 -0.000208 0.000054 10 H 0.439414 -0.052992 -0.007615 0.562258 -0.007963 -0.000252 11 H -0.051973 0.007231 -0.000208 -0.007963 0.561461 -0.008074 12 H 0.006198 -0.001199 0.000054 -0.000252 -0.008074 0.567219 13 H -0.000586 0.004985 -0.000196 0.000066 -0.000290 -0.007668 14 O 0.003165 0.031037 0.021661 -0.000042 -0.000001 0.000005 15 H -0.000008 -0.001063 -0.000118 0.000000 0.000000 -0.000002 16 H -0.000050 -0.001706 -0.000133 0.000001 0.000001 -0.000008 17 H -0.000050 -0.001706 -0.000133 0.000001 0.000001 -0.000008 13 14 15 16 17 1 C 0.005146 -0.089867 0.385245 0.383924 0.383924 2 C -0.003592 0.753240 -0.040102 -0.044995 -0.044995 3 C -0.061091 -0.191068 0.015722 0.013881 0.013881 4 C 0.425026 0.004227 0.000113 -0.003107 -0.003107 5 C -0.033867 -0.000061 0.000053 0.000101 0.000101 6 C 0.005690 -0.000041 0.000005 0.000005 0.000005 7 C -0.000586 0.003165 -0.000008 -0.000050 -0.000050 8 C 0.004985 0.031037 -0.001063 -0.001706 -0.001706 9 H -0.000196 0.021661 -0.000118 -0.000133 -0.000133 10 H 0.000066 -0.000042 0.000000 0.000001 0.000001 11 H -0.000290 -0.000001 0.000000 0.000001 0.000001 12 H -0.007668 0.000005 -0.000002 -0.000008 -0.000008 13 H 0.550955 0.000190 0.000009 -0.002300 -0.002300 14 O 0.000190 7.768449 0.008427 0.002157 0.002157 15 H 0.000009 0.008427 0.531291 -0.019399 -0.019399 16 H -0.002300 0.002157 -0.019399 0.583408 -0.043658 17 H -0.002300 0.002157 -0.019399 -0.043658 0.583408 Mulliken charges: 1 1 C -0.411323 2 C 0.287450 3 C -0.035798 4 C -0.098828 5 C -0.109196 6 C -0.095891 7 C -0.103682 8 C -0.096752 9 H 0.139285 10 H 0.106455 11 H 0.108138 12 H 0.100974 13 H 0.119823 14 O -0.313635 15 H 0.139226 16 H 0.131877 17 H 0.131877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008342 2 C 0.287450 3 C -0.035798 4 C 0.020995 5 C -0.008223 6 C 0.012247 7 C 0.002774 8 C 0.042533 14 O -0.313635 Electronic spatial extent (au): = 1223.7063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8460 Y= -2.4109 Z= 0.0000 Tot= 3.0365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1697 YY= -54.3310 ZZ= -55.5535 XY= 5.4388 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1817 YY= -1.9796 ZZ= -3.2021 XY= 5.4388 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7745 YYY= -24.7657 ZZZ= 0.0000 XYY= 10.6478 XXY= -1.1388 XXZ= 0.0000 XZZ= 1.7365 YZZ= 9.4093 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -463.1340 YYYY= -1069.4668 ZZZZ= -67.1341 XXXY= -96.9583 XXXZ= 0.0000 YYYX= -64.8963 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -247.8954 XXZZ= -97.1173 YYZZ= -203.0282 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.4666 N-N= 4.031434161719D+02 E-N=-1.701280302797D+03 KE= 3.826720541183D+02 Symmetry A' KE= 3.707588152244D+02 Symmetry A" KE= 1.191323889395D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.615759 29.140555 2 O -10.632967 15.966937 3 O -10.559068 15.964361 4 O -10.556960 15.966896 5 O -10.556906 15.964090 6 O -10.554224 15.970659 7 O -10.552374 15.963644 8 O -10.551218 15.973957 9 O -10.542114 15.970811 10 O -1.172253 2.656488 11 O -0.977931 1.476824 12 O -0.880091 1.563706 13 O -0.857988 1.576587 14 O -0.832992 1.476653 15 O -0.721835 1.546174 16 O -0.699988 1.456165 17 O -0.640067 1.385734 18 O -0.597835 1.427530 19 O -0.546733 1.442712 20 O -0.540932 1.686856 21 O -0.524269 1.244963 22 O -0.523414 1.108310 23 O -0.501072 1.232851 24 O -0.495913 1.860223 25 O -0.462069 1.225190 26 O -0.457250 0.998620 27 O -0.429687 1.524233 28 O -0.427177 1.556463 29 O -0.411585 1.454646 30 O -0.328563 2.227732 31 O -0.322787 1.129236 32 O -0.319123 1.196220 33 V -0.026451 1.483198 34 V 0.013010 1.240742 35 V 0.065581 0.543682 36 V 0.074841 1.522062 37 V 0.083469 0.514100 38 V 0.102083 0.492547 39 V 0.118750 0.534801 40 V 0.138170 0.538528 41 V 0.141813 0.677806 42 V 0.146933 0.632488 43 V 0.155880 0.588653 44 V 0.196495 0.845355 45 V 0.201150 1.499456 46 V 0.248481 0.825547 47 V 0.252615 1.015402 48 V 0.261591 1.043200 49 V 0.280542 0.956547 50 V 0.291443 1.058109 51 V 0.297985 1.251080 52 V 0.298738 0.670294 53 V 0.308647 0.939731 54 V 0.314230 1.244833 55 V 0.345304 0.951368 56 V 0.358334 0.994987 57 V 0.362046 1.546757 58 V 0.380794 1.110778 59 V 0.385688 1.072611 60 V 0.417096 1.853488 61 V 0.422485 1.043438 62 V 0.423228 1.499004 63 V 0.428501 1.548984 64 V 0.433683 1.418288 65 V 0.437362 1.178532 66 V 0.448504 1.142274 67 V 0.455348 1.610447 68 V 0.463977 1.445986 69 V 0.473035 1.472528 70 V 0.488757 1.291395 71 V 0.492558 1.420311 72 V 0.498150 1.191278 73 V 0.508416 1.364450 74 V 0.515149 1.516663 75 V 0.523559 1.514236 76 V 0.523802 1.244327 77 V 0.553197 1.664905 78 V 0.564298 1.214600 79 V 0.572177 1.166898 80 V 0.584399 1.589917 81 V 0.596993 1.720737 82 V 0.597104 1.199970 83 V 0.613231 1.518163 84 V 0.646640 2.060992 85 V 0.666142 1.414993 86 V 0.688380 1.818226 87 V 0.695986 1.712911 88 V 0.703167 1.151067 89 V 0.720569 1.252058 90 V 0.732212 1.290803 91 V 0.750098 1.440779 92 V 0.766169 1.462393 93 V 0.775060 1.540093 94 V 0.779228 2.264145 95 V 0.797729 1.320295 96 V 0.809650 1.393917 97 V 0.814424 2.299947 98 V 0.828008 2.128414 99 V 0.833026 1.312060 100 V 0.867331 1.812001 101 V 0.890124 1.462132 102 V 0.897696 1.440832 103 V 0.920211 1.324421 104 V 0.930245 1.887023 105 V 0.934809 1.554945 106 V 0.947197 1.415261 107 V 0.962179 1.719775 108 V 0.980615 1.504254 109 V 0.995996 1.751492 110 V 1.000204 1.887124 111 V 1.021813 1.568763 112 V 1.043408 1.504247 113 V 1.044014 1.848143 114 V 1.067960 1.679551 115 V 1.082372 2.045249 116 V 1.090586 1.685236 117 V 1.105290 1.767759 118 V 1.112980 1.548289 119 V 1.137720 1.893869 120 V 1.154866 1.958497 121 V 1.167639 1.828042 122 V 1.172146 2.076331 123 V 1.204385 1.864971 124 V 1.215502 1.980999 125 V 1.228905 1.866514 126 V 1.234761 1.853391 127 V 1.275255 2.186873 128 V 1.288318 2.221910 129 V 1.290819 2.011781 130 V 1.291278 2.081672 131 V 1.297103 2.377610 132 V 1.322699 2.284874 133 V 1.332997 2.187603 134 V 1.345372 2.277154 135 V 1.350018 2.000039 136 V 1.381399 2.290330 137 V 1.395093 2.185042 138 V 1.395819 2.401744 139 V 1.395961 2.019852 140 V 1.416197 2.078497 141 V 1.427694 2.317933 142 V 1.443687 2.315344 143 V 1.446122 2.044304 144 V 1.468091 2.630218 145 V 1.477870 2.778524 146 V 1.503133 2.554588 147 V 1.544125 2.912131 148 V 1.558708 2.426632 149 V 1.565323 2.500326 150 V 1.567239 3.039352 151 V 1.575097 2.716879 152 V 1.636702 2.145303 153 V 1.645552 3.150030 154 V 1.750211 3.145943 155 V 1.785549 3.212677 156 V 1.824692 2.864060 157 V 1.831009 2.818552 158 V 1.897802 2.755342 159 V 1.956309 2.870176 160 V 1.968554 3.375865 161 V 2.003755 3.212231 162 V 2.039965 4.874102 163 V 2.043593 3.507439 164 V 2.052150 3.696619 165 V 2.120250 3.923415 166 V 2.138097 4.587319 167 V 2.156463 4.702143 168 V 2.172030 3.868146 169 V 2.189100 3.601634 170 V 2.211693 4.771615 171 V 2.234127 4.262410 172 V 2.250919 3.849767 173 V 2.263551 4.318540 174 V 2.297403 3.895831 175 V 2.331439 4.030808 176 V 2.348556 4.251825 177 V 2.368199 3.953765 178 V 2.402235 4.309426 179 V 2.403961 4.173149 180 V 2.423434 3.744041 181 V 2.423869 3.856617 182 V 2.462147 4.006580 183 V 2.472726 4.035025 184 V 2.482472 3.931481 185 V 2.515254 4.371172 186 V 2.531958 4.321813 187 V 2.543468 3.949297 188 V 2.557316 4.070163 189 V 2.578161 3.982689 190 V 2.605080 4.205354 191 V 2.624728 4.227414 192 V 2.644358 3.742293 193 V 2.652246 4.319616 194 V 2.664016 4.284437 195 V 2.665695 3.766268 196 V 2.675172 3.789724 197 V 2.708167 3.635380 198 V 2.741749 3.848449 199 V 2.743442 4.361285 200 V 2.749065 3.725915 201 V 2.754210 4.497643 202 V 2.773135 4.685705 203 V 2.782272 4.027132 204 V 2.800331 4.306930 205 V 2.820041 4.207821 206 V 2.832864 3.799373 207 V 2.863318 4.571274 208 V 2.863701 4.007789 209 V 2.873935 4.321282 210 V 2.879732 3.986733 211 V 2.913479 4.013433 212 V 2.917848 4.383083 213 V 2.924829 4.340448 214 V 2.944249 4.093208 215 V 2.955449 4.063990 216 V 2.969339 4.628401 217 V 2.988704 4.532649 218 V 3.007213 4.095075 219 V 3.010661 4.458333 220 V 3.012306 4.270881 221 V 3.021809 4.502522 222 V 3.032028 4.570355 223 V 3.052420 4.597089 224 V 3.057838 4.579186 225 V 3.071709 4.931987 226 V 3.076622 4.326596 227 V 3.096408 4.847410 228 V 3.097372 4.178640 229 V 3.101917 4.677033 230 V 3.127009 4.617801 231 V 3.132387 4.296704 232 V 3.150908 4.717719 233 V 3.157410 4.328432 234 V 3.166613 4.710814 235 V 3.168993 4.382896 236 V 3.185481 4.826505 237 V 3.203406 4.863908 238 V 3.230229 4.553487 239 V 3.233042 4.539866 240 V 3.269958 4.194077 241 V 3.272874 4.832279 242 V 3.286952 4.289416 243 V 3.299971 4.530757 244 V 3.319473 4.718575 245 V 3.335009 4.715010 246 V 3.339396 4.619712 247 V 3.354918 4.544056 248 V 3.357024 4.454951 249 V 3.360602 4.794932 250 V 3.365718 4.618847 251 V 3.379284 4.521696 252 V 3.413338 4.805669 253 V 3.420348 4.492068 254 V 3.429338 5.035311 255 V 3.465328 4.705678 256 V 3.491058 5.110766 257 V 3.527107 5.267939 258 V 3.541992 4.918446 259 V 3.548799 4.734039 260 V 3.553900 4.654505 261 V 3.572393 4.949021 262 V 3.586802 5.138536 263 V 3.613849 5.147586 264 V 3.641057 5.112832 265 V 3.662243 4.652973 266 V 3.693415 5.095055 267 V 3.698488 5.379122 268 V 3.720630 4.620537 269 V 3.731544 4.718901 270 V 3.757755 4.727483 271 V 3.765401 5.046121 272 V 3.772517 5.229699 273 V 3.780461 5.137232 274 V 3.787090 4.696398 275 V 3.792884 5.472282 276 V 3.798182 4.819180 277 V 3.809126 4.742853 278 V 3.812354 5.322109 279 V 3.830997 4.768081 280 V 3.853675 5.704138 281 V 3.873407 4.766591 282 V 3.895608 5.244190 283 V 3.907509 5.458925 284 V 3.933631 4.853335 285 V 3.947726 5.328113 286 V 3.961764 5.357318 287 V 3.980746 5.393526 288 V 3.998141 5.410916 289 V 4.018144 4.962459 290 V 4.022848 5.475270 291 V 4.050440 5.601445 292 V 4.059400 5.012099 293 V 4.067789 5.980091 294 V 4.087136 6.550221 295 V 4.100372 5.086598 296 V 4.105119 5.624252 297 V 4.143679 6.081880 298 V 4.144189 6.612990 299 V 4.166984 5.950713 300 V 4.190280 5.570286 301 V 4.200280 5.846429 302 V 4.200794 5.485265 303 V 4.228369 5.669443 304 V 4.244529 5.599904 305 V 4.262249 5.665641 306 V 4.275297 6.063490 307 V 4.282888 5.559880 308 V 4.298725 5.499265 309 V 4.304300 6.120417 310 V 4.319372 5.456382 311 V 4.334193 5.989546 312 V 4.351410 6.012959 313 V 4.353340 5.916809 314 V 4.391200 6.217404 315 V 4.408432 6.598691 316 V 4.476451 7.021383 317 V 4.500635 6.253972 318 V 4.571829 6.769556 319 V 4.605487 6.411166 320 V 4.622813 6.904868 321 V 4.652234 6.834519 322 V 4.657141 5.664093 323 V 4.682936 5.885142 324 V 4.725313 5.891242 325 V 4.737568 5.830752 326 V 4.744793 6.561774 327 V 4.776775 6.004617 328 V 4.794678 6.228545 329 V 4.825605 6.831344 330 V 4.879412 5.886720 331 V 4.885669 6.911182 332 V 4.935651 6.729779 333 V 4.943486 6.272037 334 V 4.959289 6.705471 335 V 4.996316 5.981440 336 V 5.000123 7.041805 337 V 5.036451 6.750553 338 V 5.043712 6.157545 339 V 5.083793 7.038416 340 V 5.113708 6.675829 341 V 5.114554 6.096004 342 V 5.135351 6.850045 343 V 5.141293 6.772353 344 V 5.205977 6.312293 345 V 5.229151 6.807643 346 V 5.256132 7.535958 347 V 5.259707 6.502031 348 V 5.270161 6.992950 349 V 5.336641 6.801678 350 V 5.347728 6.408024 351 V 5.437869 7.320177 352 V 5.510808 7.328172 353 V 5.556165 7.445576 354 V 5.591212 7.434299 355 V 5.611165 7.027218 356 V 5.659405 7.299315 357 V 5.737128 7.520841 358 V 5.765667 7.363038 359 V 5.796210 7.430378 360 V 5.853629 7.693725 361 V 5.940175 7.821253 362 V 5.964745 8.106911 363 V 6.027647 7.651791 364 V 6.211406 8.482102 365 V 6.304557 9.392574 366 V 6.313972 8.889138 367 V 6.403507 9.363583 368 V 6.512564 9.341810 369 V 6.587751 8.714175 370 V 6.858836 9.438625 371 V 6.883570 8.932299 372 V 7.058030 10.363557 373 V 7.104488 9.580356 374 V 8.890407 20.708634 375 V 10.579649 27.511631 376 V 12.222086 30.060620 377 V 12.804868 31.395076 378 V 12.932103 31.807300 379 V 13.260998 33.715822 380 V 13.599843 33.626155 381 V 13.902836 34.715129 382 V 15.588673 37.860038 Total kinetic energy from orbitals= 3.826720541183D+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 acetophenone Storage needed: 439384 in NPA, 585161 in NBO ( 33552817 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.39894 2 C 1 S Val( 2S) 1.12677 -0.32464 3 C 1 S Ryd( 3S) 0.00039 1.26819 4 C 1 S Ryd( 4S) 0.00002 5.51368 5 C 1 px Val( 2p) 1.12218 -0.12865 6 C 1 px Ryd( 3p) 0.00100 0.82805 7 C 1 px Ryd( 4p) 0.00007 2.20105 8 C 1 py Val( 2p) 1.22913 -0.13310 9 C 1 py Ryd( 3p) 0.00142 1.07113 10 C 1 py Ryd( 4p) 0.00010 2.48464 11 C 1 pz Val( 2p) 1.21234 -0.13388 12 C 1 pz Ryd( 3p) 0.00028 0.80089 13 C 1 pz Ryd( 4p) 0.00002 2.33402 14 C 1 dxy Ryd( 4d) 0.00055 3.20295 15 C 1 dxy Ryd( 3d) 0.00012 2.84863 16 C 1 dxz Ryd( 4d) 0.00040 3.04597 17 C 1 dxz Ryd( 3d) 0.00003 2.52545 18 C 1 dyz Ryd( 4d) 0.00044 3.00738 19 C 1 dyz Ryd( 3d) 0.00006 2.60000 20 C 1 dx2y2 Ryd( 4d) 0.00070 3.56933 21 C 1 dx2y2 Ryd( 3d) 0.00005 2.91001 22 C 1 dz2 Ryd( 4d) 0.00048 3.28319 23 C 1 dz2 Ryd( 3d) 0.00010 2.75743 24 C 1 f(0) Ryd( 4f) 0.00001 3.58020 25 C 1 f(C1) Ryd( 4f) 0.00010 3.85974 26 C 1 f(S1) Ryd( 4f) 0.00007 3.78551 27 C 1 f(C2) Ryd( 4f) 0.00001 3.60152 28 C 1 f(S2) Ryd( 4f) 0.00003 3.58749 29 C 1 f(C3) Ryd( 4f) 0.00003 3.70587 30 C 1 f(S3) Ryd( 4f) 0.00016 3.87857 31 C 2 S Cor( 1S) 1.99941 -10.50474 32 C 2 S Val( 2S) 0.86032 -0.17793 33 C 2 S Ryd( 3S) 0.00465 2.00540 34 C 2 S Ryd( 4S) 0.00015 2.59958 35 C 2 px Val( 2p) 0.88545 -0.03348 36 C 2 px Ryd( 3p) 0.00934 1.57525 37 C 2 px Ryd( 4p) 0.00016 2.71490 38 C 2 py Val( 2p) 0.91102 -0.03026 39 C 2 py Ryd( 3p) 0.00768 1.31611 40 C 2 py Ryd( 4p) 0.00012 2.34208 41 C 2 pz Val( 2p) 0.72238 -0.10431 42 C 2 pz Ryd( 3p) 0.00074 0.83783 43 C 2 pz Ryd( 4p) 0.00020 1.84474 44 C 2 dxy Ryd( 3d) 0.00046 4.30238 45 C 2 dxy Ryd( 4d) 0.00027 4.70553 46 C 2 dxz Ryd( 4d) 0.00079 3.07127 47 C 2 dxz Ryd( 3d) 0.00011 2.30291 48 C 2 dyz Ryd( 4d) 0.00066 3.01277 49 C 2 dyz Ryd( 3d) 0.00014 2.34062 50 C 2 dx2y2 Ryd( 4d) 0.00163 4.10249 51 C 2 dx2y2 Ryd( 3d) 0.00011 3.52324 52 C 2 dz2 Ryd( 4d) 0.00011 4.38628 53 C 2 dz2 Ryd( 3d) 0.00041 3.45283 54 C 2 f(0) Ryd( 4f) 0.00004 3.36398 55 C 2 f(C1) Ryd( 4f) 0.00005 3.54101 56 C 2 f(S1) Ryd( 4f) 0.00007 3.62216 57 C 2 f(C2) Ryd( 4f) 0.00003 3.46369 58 C 2 f(S2) Ryd( 4f) 0.00009 3.44666 59 C 2 f(C3) Ryd( 4f) 0.00011 4.39942 60 C 2 f(S3) Ryd( 4f) 0.00011 4.50056 61 C 3 S Cor( 1S) 1.99903 -10.40774 62 C 3 S Val( 2S) 0.93464 -0.18296 63 C 3 S Ryd( 3S) 0.00172 1.96368 64 C 3 S Ryd( 4S) 0.00005 2.94059 65 C 3 px Val( 2p) 1.08622 -0.08479 66 C 3 px Ryd( 3p) 0.00436 1.75491 67 C 3 px Ryd( 4p) 0.00022 3.18984 68 C 3 py Val( 2p) 1.07675 -0.08940 69 C 3 py Ryd( 3p) 0.00712 1.86321 70 C 3 py Ryd( 4p) 0.00010 3.13408 71 C 3 pz Val( 2p) 1.04125 -0.12594 72 C 3 pz Ryd( 3p) 0.00135 0.72077 73 C 3 pz Ryd( 4p) 0.00009 2.20170 74 C 3 dxy Ryd( 3d) 0.00189 2.45366 75 C 3 dxy Ryd( 4d) 0.00065 4.19431 76 C 3 dxz Ryd( 3d) 0.00028 1.08668 77 C 3 dxz Ryd( 4d) 0.00030 3.30805 78 C 3 dyz Ryd( 3d) 0.00017 1.01581 79 C 3 dyz Ryd( 4d) 0.00016 3.28681 80 C 3 dx2y2 Ryd( 3d) 0.00169 2.76333 81 C 3 dx2y2 Ryd( 4d) 0.00067 4.26368 82 C 3 dz2 Ryd( 3d) 0.00020 2.30070 83 C 3 dz2 Ryd( 4d) 0.00021 4.15102 84 C 3 f(0) Ryd( 4f) 0.00024 3.33752 85 C 3 f(C1) Ryd( 4f) 0.00022 3.71305 86 C 3 f(S1) Ryd( 4f) 0.00024 3.62680 87 C 3 f(C2) Ryd( 4f) 0.00002 3.47186 88 C 3 f(S2) Ryd( 4f) 0.00002 3.49644 89 C 3 f(C3) Ryd( 4f) 0.00017 4.60681 90 C 3 f(S3) Ryd( 4f) 0.00014 4.75708 91 C 4 S Cor( 1S) 1.99919 -10.40517 92 C 4 S Val( 2S) 0.96405 -0.21773 93 C 4 S Ryd( 3S) 0.00108 1.96582 94 C 4 S Ryd( 4S) 0.00017 2.98486 95 C 4 px Val( 2p) 1.15764 -0.07882 96 C 4 px Ryd( 3p) 0.00464 1.36806 97 C 4 px Ryd( 4p) 0.00007 3.21169 98 C 4 py Val( 2p) 1.06601 -0.07776 99 C 4 py Ryd( 3p) 0.00227 1.52284 100 C 4 py Ryd( 4p) 0.00022 3.36242 101 C 4 pz Val( 2p) 0.97871 -0.12700 102 C 4 pz Ryd( 3p) 0.00120 0.64962 103 C 4 pz Ryd( 4p) 0.00012 2.18979 104 C 4 dxy Ryd( 3d) 0.00159 2.39378 105 C 4 dxy Ryd( 4d) 0.00065 3.96620 106 C 4 dxz Ryd( 3d) 0.00029 1.04721 107 C 4 dxz Ryd( 4d) 0.00010 3.31596 108 C 4 dyz Ryd( 3d) 0.00009 1.13836 109 C 4 dyz Ryd( 4d) 0.00024 3.28652 110 C 4 dx2y2 Ryd( 3d) 0.00105 2.48246 111 C 4 dx2y2 Ryd( 4d) 0.00076 4.03270 112 C 4 dz2 Ryd( 3d) 0.00047 2.19284 113 C 4 dz2 Ryd( 4d) 0.00018 3.94598 114 C 4 f(0) Ryd( 4f) 0.00021 3.31961 115 C 4 f(C1) Ryd( 4f) 0.00028 3.51148 116 C 4 f(S1) Ryd( 4f) 0.00019 3.70086 117 C 4 f(C2) Ryd( 4f) 0.00001 3.47058 118 C 4 f(S2) Ryd( 4f) 0.00001 3.51895 119 C 4 f(C3) Ryd( 4f) 0.00013 4.77393 120 C 4 f(S3) Ryd( 4f) 0.00015 4.87431 121 C 5 S Cor( 1S) 1.99927 -10.40232 122 C 5 S Val( 2S) 0.96970 -0.22229 123 C 5 S Ryd( 3S) 0.00106 1.96323 124 C 5 S Ryd( 4S) 0.00011 2.73432 125 C 5 px Val( 2p) 1.11694 -0.07867 126 C 5 px Ryd( 3p) 0.00450 1.34864 127 C 5 px Ryd( 4p) 0.00016 3.16209 128 C 5 py Val( 2p) 1.10377 -0.07576 129 C 5 py Ryd( 3p) 0.00408 1.32749 130 C 5 py Ryd( 4p) 0.00016 3.12836 131 C 5 pz Val( 2p) 1.00077 -0.12530 132 C 5 pz Ryd( 3p) 0.00124 0.65750 133 C 5 pz Ryd( 4p) 0.00009 2.11117 134 C 5 dxy Ryd( 3d) 0.00148 2.12877 135 C 5 dxy Ryd( 4d) 0.00088 4.00185 136 C 5 dxz Ryd( 3d) 0.00018 1.07703 137 C 5 dxz Ryd( 4d) 0.00015 3.28923 138 C 5 dyz Ryd( 3d) 0.00014 1.08586 139 C 5 dyz Ryd( 4d) 0.00019 3.28929 140 C 5 dx2y2 Ryd( 3d) 0.00129 2.46698 141 C 5 dx2y2 Ryd( 4d) 0.00055 3.95896 142 C 5 dz2 Ryd( 3d) 0.00040 2.21894 143 C 5 dz2 Ryd( 4d) 0.00017 3.89103 144 C 5 f(0) Ryd( 4f) 0.00020 3.33025 145 C 5 f(C1) Ryd( 4f) 0.00025 3.58321 146 C 5 f(S1) Ryd( 4f) 0.00022 3.58954 147 C 5 f(C2) Ryd( 4f) 0.00001 3.54375 148 C 5 f(S2) Ryd( 4f) 0.00001 3.44545 149 C 5 f(C3) Ryd( 4f) 0.00014 4.81320 150 C 5 f(S3) Ryd( 4f) 0.00014 4.95962 151 C 6 S Cor( 1S) 1.99928 -10.40511 152 C 6 S Val( 2S) 0.97565 -0.22687 153 C 6 S Ryd( 3S) 0.00097 1.88633 154 C 6 S Ryd( 4S) 0.00010 2.81602 155 C 6 px Val( 2p) 1.05487 -0.07197 156 C 6 px Ryd( 3p) 0.00319 1.30031 157 C 6 px Ryd( 4p) 0.00026 3.32565 158 C 6 py Val( 2p) 1.16261 -0.07866 159 C 6 py Ryd( 3p) 0.00520 1.34042 160 C 6 py Ryd( 4p) 0.00005 3.09727 161 C 6 pz Val( 2p) 0.97210 -0.12347 162 C 6 pz Ryd( 3p) 0.00106 0.66110 163 C 6 pz Ryd( 4p) 0.00007 2.10982 164 C 6 dxy Ryd( 3d) 0.00136 2.33826 165 C 6 dxy Ryd( 4d) 0.00061 3.92276 166 C 6 dxz Ryd( 3d) 0.00005 1.16322 167 C 6 dxz Ryd( 4d) 0.00023 3.24933 168 C 6 dyz Ryd( 3d) 0.00031 1.04876 169 C 6 dyz Ryd( 4d) 0.00008 3.27386 170 C 6 dx2y2 Ryd( 3d) 0.00143 2.17699 171 C 6 dx2y2 Ryd( 4d) 0.00085 3.95493 172 C 6 dz2 Ryd( 3d) 0.00043 2.26511 173 C 6 dz2 Ryd( 4d) 0.00016 3.82321 174 C 6 f(0) Ryd( 4f) 0.00019 3.33029 175 C 6 f(C1) Ryd( 4f) 0.00018 3.62482 176 C 6 f(S1) Ryd( 4f) 0.00029 3.52563 177 C 6 f(C2) Ryd( 4f) 0.00001 3.46121 178 C 6 f(S2) Ryd( 4f) 0.00001 3.52584 179 C 6 f(C3) Ryd( 4f) 0.00015 4.79546 180 C 6 f(S3) Ryd( 4f) 0.00015 4.91510 181 C 7 S Cor( 1S) 1.99927 -10.40046 182 C 7 S Val( 2S) 0.97213 -0.22086 183 C 7 S Ryd( 3S) 0.00097 1.98343 184 C 7 S Ryd( 4S) 0.00011 2.73001 185 C 7 px Val( 2p) 1.15926 -0.07719 186 C 7 px Ryd( 3p) 0.00483 1.37419 187 C 7 px Ryd( 4p) 0.00007 3.03986 188 C 7 py Val( 2p) 1.06152 -0.07043 189 C 7 py Ryd( 3p) 0.00335 1.35056 190 C 7 py Ryd( 4p) 0.00024 3.18657 191 C 7 pz Val( 2p) 0.99493 -0.12254 192 C 7 pz Ryd( 3p) 0.00105 0.67632 193 C 7 pz Ryd( 4p) 0.00008 2.09839 194 C 7 dxy Ryd( 3d) 0.00146 2.32145 195 C 7 dxy Ryd( 4d) 0.00067 3.98747 196 C 7 dxz Ryd( 3d) 0.00028 1.02042 197 C 7 dxz Ryd( 4d) 0.00009 3.31503 198 C 7 dyz Ryd( 3d) 0.00005 1.13374 199 C 7 dyz Ryd( 4d) 0.00021 3.28973 200 C 7 dx2y2 Ryd( 3d) 0.00145 2.24414 201 C 7 dx2y2 Ryd( 4d) 0.00079 3.98629 202 C 7 dz2 Ryd( 3d) 0.00038 2.19414 203 C 7 dz2 Ryd( 4d) 0.00018 3.89997 204 C 7 f(0) Ryd( 4f) 0.00020 3.33208 205 C 7 f(C1) Ryd( 4f) 0.00028 3.53766 206 C 7 f(S1) Ryd( 4f) 0.00018 3.63943 207 C 7 f(C2) Ryd( 4f) 0.00001 3.47578 208 C 7 f(S2) Ryd( 4f) 0.00001 3.51658 209 C 7 f(C3) Ryd( 4f) 0.00016 4.81817 210 C 7 f(S3) Ryd( 4f) 0.00014 4.93063 211 C 8 S Cor( 1S) 1.99919 -10.39700 212 C 8 S Val( 2S) 0.96914 -0.21046 213 C 8 S Ryd( 3S) 0.00124 1.93498 214 C 8 S Ryd( 4S) 0.00016 2.97108 215 C 8 px Val( 2p) 1.11621 -0.07062 216 C 8 px Ryd( 3p) 0.00425 1.29998 217 C 8 px Ryd( 4p) 0.00015 3.38304 218 C 8 py Val( 2p) 1.11233 -0.06998 219 C 8 py Ryd( 3p) 0.00456 1.52025 220 C 8 py Ryd( 4p) 0.00020 3.37434 221 C 8 pz Val( 2p) 0.94133 -0.11456 222 C 8 pz Ryd( 3p) 0.00099 0.64071 223 C 8 pz Ryd( 4p) 0.00008 2.18553 224 C 8 dxy Ryd( 3d) 0.00135 2.27830 225 C 8 dxy Ryd( 4d) 0.00087 4.04241 226 C 8 dxz Ryd( 3d) 0.00020 1.10969 227 C 8 dxz Ryd( 4d) 0.00016 3.30228 228 C 8 dyz Ryd( 3d) 0.00025 1.09523 229 C 8 dyz Ryd( 4d) 0.00017 3.29669 230 C 8 dx2y2 Ryd( 3d) 0.00139 2.61689 231 C 8 dx2y2 Ryd( 4d) 0.00054 3.97892 232 C 8 dz2 Ryd( 3d) 0.00044 2.23371 233 C 8 dz2 Ryd( 4d) 0.00016 3.96470 234 C 8 f(0) Ryd( 4f) 0.00019 3.32715 235 C 8 f(C1) Ryd( 4f) 0.00025 3.57074 236 C 8 f(S1) Ryd( 4f) 0.00023 3.63786 237 C 8 f(C2) Ryd( 4f) 0.00001 3.54493 238 C 8 f(S2) Ryd( 4f) 0.00001 3.45827 239 C 8 f(C3) Ryd( 4f) 0.00016 4.79097 240 C 8 f(S3) Ryd( 4f) 0.00014 4.86664 241 H 9 S Val( 1S) 0.76611 0.07332 242 H 9 S Ryd( 2S) 0.00124 1.12795 243 H 9 S Ryd( 3S) 0.00023 1.85080 244 H 9 px Ryd( 3p) 0.00021 4.29032 245 H 9 px Ryd( 2p) 0.00012 3.64147 246 H 9 py Ryd( 3p) 0.00020 4.27185 247 H 9 py Ryd( 2p) 0.00006 3.44797 248 H 9 pz Ryd( 3p) 0.00001 3.86434 249 H 9 pz Ryd( 2p) 0.00008 1.54573 250 H 9 dxy Ryd( 3d) 0.00011 4.22288 251 H 9 dxz Ryd( 3d) 0.00003 3.78395 252 H 9 dyz Ryd( 3d) 0.00003 3.76778 253 H 9 dx2y2 Ryd( 3d) 0.00008 4.21346 254 H 9 dz2 Ryd( 3d) 0.00007 4.07443 255 H 10 S Val( 1S) 0.78747 0.05315 256 H 10 S Ryd( 2S) 0.00063 1.04748 257 H 10 S Ryd( 3S) 0.00020 1.92282 258 H 10 px Ryd( 2p) 0.00041 4.16156 259 H 10 px Ryd( 3p) 0.00006 4.50626 260 H 10 py Ryd( 3p) 0.00005 3.97118 261 H 10 py Ryd( 2p) 0.00011 2.75278 262 H 10 pz Ryd( 3p) 0.00000 3.73120 263 H 10 pz Ryd( 2p) 0.00012 1.63982 264 H 10 dxy Ryd( 3d) 0.00008 4.18849 265 H 10 dxz Ryd( 3d) 0.00005 3.98172 266 H 10 dyz Ryd( 3d) 0.00001 3.54041 267 H 10 dx2y2 Ryd( 3d) 0.00009 4.18698 268 H 10 dz2 Ryd( 3d) 0.00008 4.02111 269 H 11 S Val( 1S) 0.78918 0.04943 270 H 11 S Ryd( 2S) 0.00057 0.99577 271 H 11 S Ryd( 3S) 0.00018 1.93198 272 H 11 px Ryd( 3p) 0.00003 3.95797 273 H 11 px Ryd( 2p) 0.00010 2.63178 274 H 11 py Ryd( 2p) 0.00043 4.16853 275 H 11 py Ryd( 3p) 0.00006 4.61248 276 H 11 pz Ryd( 3p) 0.00000 3.73011 277 H 11 pz Ryd( 2p) 0.00012 1.63177 278 H 11 dxy Ryd( 3d) 0.00007 4.18419 279 H 11 dxz Ryd( 3d) 0.00001 3.51547 280 H 11 dyz Ryd( 3d) 0.00005 3.99712 281 H 11 dx2y2 Ryd( 3d) 0.00010 4.18305 282 H 11 dz2 Ryd( 3d) 0.00008 4.01727 283 H 12 S Val( 1S) 0.78812 0.04915 284 H 12 S Ryd( 2S) 0.00064 1.05270 285 H 12 S Ryd( 3S) 0.00020 1.92383 286 H 12 px Ryd( 3p) 0.00024 4.05357 287 H 12 px Ryd( 2p) 0.00008 3.72128 288 H 12 py Ryd( 3p) 0.00021 4.03792 289 H 12 py Ryd( 2p) 0.00008 3.53131 290 H 12 pz Ryd( 3p) 0.00000 3.70971 291 H 12 pz Ryd( 2p) 0.00012 1.65557 292 H 12 dxy Ryd( 3d) 0.00010 4.18511 293 H 12 dxz Ryd( 3d) 0.00003 3.77750 294 H 12 dyz Ryd( 3d) 0.00003 3.73636 295 H 12 dx2y2 Ryd( 3d) 0.00006 4.18518 296 H 12 dz2 Ryd( 3d) 0.00008 4.02042 297 H 13 S Val( 1S) 0.78963 0.04518 298 H 13 S Ryd( 2S) 0.00078 1.12436 299 H 13 S Ryd( 3S) 0.00021 1.95286 300 H 13 px Ryd( 2p) 0.00038 4.45482 301 H 13 px Ryd( 3p) 0.00007 4.52169 302 H 13 py Ryd( 3p) 0.00004 4.16595 303 H 13 py Ryd( 2p) 0.00010 2.71332 304 H 13 pz Ryd( 3p) 0.00002 3.86194 305 H 13 pz Ryd( 2p) 0.00011 1.54390 306 H 13 dxy Ryd( 3d) 0.00008 4.19563 307 H 13 dxz Ryd( 3d) 0.00005 3.97825 308 H 13 dyz Ryd( 3d) 0.00002 3.52929 309 H 13 dx2y2 Ryd( 3d) 0.00009 4.20154 310 H 13 dz2 Ryd( 3d) 0.00007 4.05750 311 O 14 S Cor( 1S) 1.99980 -19.33354 312 O 14 S Val( 2S) 1.68927 -0.99215 313 O 14 S Ryd( 3S) 0.00022 2.79704 314 O 14 S Ryd( 4S) 0.00002 8.71082 315 O 14 px Val( 2p) 1.71950 -0.35113 316 O 14 px Ryd( 3p) 0.00237 1.05137 317 O 14 px Ryd( 4p) 0.00004 4.91177 318 O 14 py Val( 2p) 1.75492 -0.34967 319 O 14 py Ryd( 3p) 0.00225 1.09290 320 O 14 py Ryd( 4p) 0.00005 4.82623 321 O 14 pz Val( 2p) 1.35903 -0.27490 322 O 14 pz Ryd( 3p) 0.00061 0.84925 323 O 14 pz Ryd( 4p) 0.00001 3.99781 324 O 14 dxy Ryd( 3d) 0.00707 2.16821 325 O 14 dxy Ryd( 4d) 0.00002 6.65697 326 O 14 dxz Ryd( 3d) 0.00329 1.65478 327 O 14 dxz Ryd( 4d) 0.00002 6.31681 328 O 14 dyz Ryd( 3d) 0.00261 1.63331 329 O 14 dyz Ryd( 4d) 0.00001 6.29734 330 O 14 dx2y2 Ryd( 3d) 0.00452 1.97230 331 O 14 dx2y2 Ryd( 4d) 0.00008 6.55262 332 O 14 dz2 Ryd( 3d) 0.00220 1.81282 333 O 14 dz2 Ryd( 4d) 0.00001 6.42637 334 O 14 f(0) Ryd( 4f) 0.00005 5.39036 335 O 14 f(C1) Ryd( 4f) 0.00006 5.44624 336 O 14 f(S1) Ryd( 4f) 0.00005 5.39363 337 O 14 f(C2) Ryd( 4f) 0.00001 5.39542 338 O 14 f(S2) Ryd( 4f) 0.00018 5.53343 339 O 14 f(C3) Ryd( 4f) 0.00029 5.85061 340 O 14 f(S3) Ryd( 4f) 0.00028 5.78110 341 H 15 S Val( 1S) 0.76593 0.04675 342 H 15 S Ryd( 2S) 0.00122 0.64068 343 H 15 S Ryd( 3S) 0.00015 1.86470 344 H 15 px Ryd( 3p) 0.00004 3.85890 345 H 15 px Ryd( 2p) 0.00018 1.55176 346 H 15 py Ryd( 2p) 0.00052 4.11100 347 H 15 py Ryd( 3p) 0.00003 4.65209 348 H 15 pz Ryd( 3p) 0.00002 3.84226 349 H 15 pz Ryd( 2p) 0.00000 1.58723 350 H 15 dxy Ryd( 3d) 0.00009 4.03214 351 H 15 dxz Ryd( 3d) 0.00002 3.42235 352 H 15 dyz Ryd( 3d) 0.00011 4.00915 353 H 15 dx2y2 Ryd( 3d) 0.00014 4.10073 354 H 15 dz2 Ryd( 3d) 0.00005 3.66678 355 H 16 S Val( 1S) 0.77609 0.02108 356 H 16 S Ryd( 2S) 0.00053 0.53799 357 H 16 S Ryd( 3S) 0.00014 2.06526 358 H 16 px Ryd( 3p) 0.00015 4.01272 359 H 16 px Ryd( 2p) 0.00019 2.18278 360 H 16 py Ryd( 3p) 0.00008 3.97327 361 H 16 py Ryd( 2p) 0.00008 1.92570 362 H 16 pz Ryd( 3p) 0.00032 4.12181 363 H 16 pz Ryd( 2p) 0.00005 3.41942 364 H 16 dxy Ryd( 3d) 0.00007 3.62028 365 H 16 dxz Ryd( 3d) 0.00011 3.97921 366 H 16 dyz Ryd( 3d) 0.00008 3.89047 367 H 16 dx2y2 Ryd( 3d) 0.00002 3.64316 368 H 16 dz2 Ryd( 3d) 0.00008 4.03242 369 H 17 S Val( 1S) 0.77609 0.02108 370 H 17 S Ryd( 2S) 0.00053 0.53799 371 H 17 S Ryd( 3S) 0.00014 2.06526 372 H 17 px Ryd( 3p) 0.00015 4.01272 373 H 17 px Ryd( 2p) 0.00019 2.18278 374 H 17 py Ryd( 3p) 0.00008 3.97327 375 H 17 py Ryd( 2p) 0.00008 1.92570 376 H 17 pz Ryd( 3p) 0.00032 4.12181 377 H 17 pz Ryd( 2p) 0.00005 3.41942 378 H 17 dxy Ryd( 3d) 0.00007 3.62028 379 H 17 dxz Ryd( 3d) 0.00011 3.97921 380 H 17 dyz Ryd( 3d) 0.00008 3.89047 381 H 17 dx2y2 Ryd( 3d) 0.00002 3.64316 382 H 17 dz2 Ryd( 3d) 0.00008 4.03242 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 H 9 Population inversion found on atom H 12 Population inversion found on atom H 15 Population inversion found on atom H 16 Population inversion found on atom H 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69648 1.99942 4.69042 0.00665 6.69648 C 2 0.59321 1.99941 3.37916 0.02822 5.40679 C 3 -0.16020 1.99903 4.13886 0.02231 6.16020 C 4 -0.18177 1.99919 4.16640 0.01618 6.18177 C 5 -0.20826 1.99927 4.19119 0.01780 6.20826 C 6 -0.18189 1.99928 4.16523 0.01738 6.18189 C 7 -0.20436 1.99927 4.18784 0.01725 6.20436 C 8 -0.15636 1.99919 4.13901 0.01817 6.15636 H 9 0.23142 0.00000 0.76611 0.00247 0.76858 H 10 0.21064 0.00000 0.78747 0.00189 0.78936 H 11 0.20903 0.00000 0.78918 0.00179 0.79097 H 12 0.20998 0.00000 0.78812 0.00189 0.79002 H 13 0.20835 0.00000 0.78963 0.00203 0.79165 O 14 -0.54884 1.99980 6.52271 0.02633 8.54884 H 15 0.23152 0.00000 0.76593 0.00255 0.76848 H 16 0.22201 0.00000 0.77609 0.00190 0.77799 H 17 0.22201 0.00000 0.77609 0.00190 0.77799 ======================================================================= * Total * 0.00000 17.99385 45.81943 0.18672 64.00000 Natural Population -------------------------------------------------------- Core 17.99385 ( 99.9658% of 18) Valence 45.81943 ( 99.6075% of 46) Natural Minimal Basis 63.81328 ( 99.7082% of 64) Natural Rydberg Basis 0.18672 ( 0.2918% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.56) C 2 [core]2S( 0.86)2p( 2.52)3p( 0.02) C 3 [core]2S( 0.93)2p( 3.20)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.20)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 6 [core]2S( 0.98)2p( 3.19)3p( 0.01) C 7 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 8 [core]2S( 0.97)2p( 3.17)3p( 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( 4.83)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 60.14499 3.85501 9 19 0 4 5 5 0.46 2(2) 1.90 60.14499 3.85501 9 19 0 4 5 5 0.46 3(1) 1.80 60.54170 3.45830 9 18 0 5 3 4 0.46 4(2) 1.80 60.54170 3.45830 9 18 0 5 3 4 0.46 5(1) 1.70 60.54170 3.45830 9 18 0 5 3 4 0.46 6(2) 1.70 60.54170 3.45830 9 18 0 5 3 4 0.46 7(1) 1.60 62.46114 1.53886 9 21 0 2 0 4 0.44 8(2) 1.60 62.41866 1.58134 9 21 0 2 0 4 0.46 9(3) 1.60 61.84890 2.15110 9 20 0 3 1 4 0.45 10(4) 1.60 62.46114 1.53886 9 21 0 2 0 4 0.44 11(1) 1.50 62.46114 1.53886 9 21 0 2 0 4 0.44 12(2) 1.50 62.41866 1.58134 9 21 0 2 0 4 0.46 13(3) 1.50 61.84890 2.15110 9 20 0 3 1 4 0.45 14(4) 1.50 62.46114 1.53886 9 21 0 2 0 4 0.44 15(1) 1.60 62.46114 1.53886 9 21 0 2 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99386 ( 99.966% of 18) Valence Lewis 44.46728 ( 96.668% of 46) ================== ============================ Total Lewis 62.46114 ( 97.596% of 64) ----------------------------------------------------- Valence non-Lewis 1.41924 ( 2.218% of 64) Rydberg non-Lewis 0.11962 ( 0.187% of 64) ================== ============================ Total non-Lewis 1.53886 ( 2.404% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98993) BD ( 1) C 1 - C 2 ( 51.99%) 0.7210* C 1 s( 28.23%)p 2.54( 71.71%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 -0.5313 0.0055 0.0018 0.8025 -0.0029 -0.0062 0.2703 0.0090 -0.0044 0.0000 0.0000 0.0000 -0.0139 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0140 0.0024 0.0080 -0.0068 0.0000 -0.0033 0.0035 0.0000 0.0000 0.0016 0.0058 ( 48.01%) 0.6929* C 2 s( 33.70%)p 1.97( 66.25%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0002 -0.5805 -0.0100 -0.0018 -0.7681 -0.0123 0.0094 -0.2686 0.0115 -0.0002 0.0000 0.0000 0.0000 -0.0063 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0164 0.0004 0.0023 -0.0086 0.0000 0.0039 0.0010 0.0000 0.0000 -0.0066 -0.0037 2. (1.98886) BD ( 1) C 1 - H 15 ( 61.58%) 0.7847* C 1 s( 24.72%)p 3.04( 75.23%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0001 0.4972 0.0007 0.0015 0.0372 -0.0078 0.0020 0.8665 0.0058 0.0040 0.0000 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0186 0.0005 -0.0097 0.0030 0.0000 0.0056 -0.0048 0.0000 0.0000 -0.0027 -0.0050 ( 38.42%) 0.6199* H 15 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0009 0.0005 -0.0018 0.0032 -0.0256 -0.0016 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0131 -0.0069 3. (1.97439) BD ( 1) C 1 - H 16 ( 60.82%) 0.7799* C 1 s( 23.50%)p 3.25( 76.44%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0002 0.4848 0.0014 0.0000 0.4206 -0.0083 0.0002 -0.2962 -0.0074 0.0017 0.7069 -0.0020 0.0020 -0.0078 -0.0014 0.0118 -0.0030 -0.0132 -0.0009 -0.0007 -0.0011 0.0108 -0.0017 -0.0010 0.0044 -0.0033 0.0004 0.0009 -0.0010 -0.0051 ( 39.18%) 0.6259* H 16 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0006 0.0005 -0.0130 -0.0010 0.0088 -0.0041 -0.0200 -0.0006 -0.0041 0.0094 -0.0055 0.0025 0.0060 4. (1.97439) BD ( 1) C 1 - H 17 ( 60.82%) 0.7799* C 1 s( 23.50%)p 3.25( 76.44%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0002 0.4848 0.0014 0.0000 0.4206 -0.0083 0.0002 -0.2962 -0.0074 0.0017 -0.7069 0.0020 -0.0020 -0.0078 -0.0014 -0.0118 0.0030 0.0132 0.0009 -0.0007 -0.0011 0.0108 -0.0017 0.0010 0.0044 -0.0033 -0.0004 -0.0009 -0.0010 -0.0051 ( 39.18%) 0.6259* H 17 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0006 0.0005 -0.0130 -0.0010 0.0088 -0.0041 0.0200 0.0006 -0.0041 -0.0094 0.0055 0.0025 0.0060 5. (1.97792) BD ( 1) C 2 - C 3 ( 47.67%) 0.6904* C 2 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.04%) f 0.00( 0.00%) -0.0002 -0.5856 -0.0207 -0.0005 0.1656 0.0005 -0.0012 0.7928 0.0093 -0.0081 0.0000 0.0000 0.0000 -0.0049 0.0048 0.0000 0.0000 0.0000 0.0000 0.0151 -0.0055 0.0032 -0.0108 0.0000 -0.0003 -0.0034 0.0000 0.0000 -0.0025 -0.0052 ( 52.33%) 0.7234* C 3 s( 30.05%)p 2.33( 69.89%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0002 -0.5481 -0.0096 0.0011 -0.1750 -0.0080 0.0002 -0.8172 -0.0187 0.0048 0.0000 0.0000 0.0000 -0.0071 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0128 0.0138 -0.0020 0.0063 0.0000 0.0023 0.0115 0.0000 0.0000 0.0026 0.0049 6. (1.99562) BD ( 1) C 2 - O 14 ( 34.54%) 0.5877* C 2 s( 31.96%)p 2.13( 67.98%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.5638 -0.0417 -0.0050 -0.6171 0.0296 0.0010 0.5446 -0.0392 0.0044 0.0000 0.0000 0.0000 -0.0162 0.0096 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0008 -0.0076 0.0069 0.0000 0.0040 -0.0037 0.0000 0.0000 0.0048 0.0047 ( 65.46%) 0.8091* O 14 s( 42.93%)p 1.32( 56.51%)d 0.01( 0.54%) f 0.00( 0.03%) 0.0000 0.6552 -0.0045 0.0001 0.5606 -0.0219 -0.0018 -0.5000 0.0169 0.0029 0.0000 0.0000 0.0000 -0.0648 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0065 0.0009 -0.0340 -0.0022 0.0000 -0.0066 0.0060 0.0000 0.0000 -0.0083 -0.0108 7. (1.97598) BD ( 2) C 2 - O 14 ( 32.78%) 0.5725* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.16%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0170 0.0171 0.0000 0.0000 -0.0297 -0.0098 0.0239 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0020 0.0053 0.0000 0.0000 ( 67.22%) 0.8199* O 14 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.42%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0064 -0.0018 0.0000 0.0000 0.0480 -0.0004 -0.0434 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0013 -0.0113 0.0000 0.0000 8. (1.97837) BD ( 1) C 3 - C 4 ( 50.63%) 0.7116* C 3 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.05%) f 0.00( 0.02%) -0.0001 0.5935 -0.0104 -0.0003 0.6070 -0.0147 -0.0021 -0.5275 -0.0039 0.0001 0.0000 0.0000 0.0000 -0.0122 -0.0163 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0002 -0.0049 -0.0088 0.0000 -0.0083 0.0076 0.0000 0.0000 -0.0015 -0.0057 ( 49.37%) 0.7026* C 4 s( 35.89%)p 1.78( 64.03%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0000 0.5991 0.0011 0.0042 -0.5636 -0.0028 0.0004 0.5677 -0.0169 -0.0023 0.0000 0.0000 0.0000 -0.0118 -0.0145 0.0000 0.0000 0.0000 0.0000 0.0086 0.0017 -0.0109 -0.0090 0.0000 0.0079 -0.0071 0.0000 0.0000 0.0065 0.0032 9. (1.65454) BD ( 2) C 3 - C 4 ( 52.42%) 0.7240* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0030 0.0082 0.0000 0.0000 0.0060 0.0044 -0.0016 -0.0096 0.0000 0.0000 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0006 0.0018 0.0000 0.0000 ( 47.58%) 0.6898* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0033 0.0086 0.0000 0.0000 -0.0108 -0.0105 0.0014 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 0.0000 -0.0008 0.0014 0.0000 0.0000 10. (1.97553) BD ( 1) C 3 - C 8 ( 51.00%) 0.7141* C 3 s( 34.70%)p 1.88( 65.23%)d 0.00( 0.05%) f 0.00( 0.02%) -0.0001 0.5891 -0.0059 0.0009 -0.7743 0.0119 0.0016 -0.2290 -0.0091 -0.0010 0.0000 0.0000 0.0000 0.0123 0.0108 0.0000 0.0000 0.0000 0.0000 0.0043 0.0120 -0.0040 -0.0094 0.0000 0.0106 0.0029 0.0000 0.0000 -0.0055 -0.0027 ( 49.00%) 0.7000* C 8 s( 35.33%)p 1.83( 64.59%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0001 0.5944 0.0001 0.0042 0.7604 -0.0027 -0.0011 0.2597 -0.0180 -0.0023 0.0000 0.0000 0.0000 0.0010 0.0073 0.0000 0.0000 0.0000 0.0000 0.0148 0.0126 -0.0109 -0.0090 0.0000 -0.0100 -0.0026 0.0000 0.0000 0.0014 0.0073 11. (1.98113) BD ( 1) C 4 - C 5 ( 50.28%) 0.7091* C 4 s( 36.10%)p 1.77( 63.81%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 0.6006 -0.0154 0.0020 -0.1517 -0.0255 0.0020 -0.7836 0.0211 0.0044 0.0000 0.0000 0.0000 0.0153 0.0069 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0140 -0.0134 -0.0076 0.0000 0.0023 0.0096 0.0000 0.0000 0.0021 0.0079 ( 49.72%) 0.7051* C 5 s( 35.97%)p 1.78( 63.94%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0000 0.5997 -0.0092 0.0026 0.2049 -0.0334 -0.0010 0.7721 -0.0100 -0.0043 0.0000 0.0000 0.0000 -0.0020 0.0060 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0140 -0.0127 -0.0089 0.0000 -0.0018 -0.0095 0.0000 0.0000 -0.0066 -0.0033 12. (1.97559) BD ( 1) C 4 - H 13 ( 60.47%) 0.7776* C 4 s( 27.98%)p 2.57( 71.97%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0004 0.5288 0.0119 -0.0064 0.8112 0.0125 -0.0010 0.2478 0.0095 -0.0025 0.0000 0.0000 0.0000 0.0103 0.0071 0.0000 0.0000 0.0000 0.0000 0.0070 0.0120 -0.0033 -0.0046 0.0000 -0.0127 -0.0032 0.0000 0.0000 0.0026 0.0029 ( 39.53%) 0.6288* H 13 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0011 0.0010 -0.0212 0.0034 -0.0063 0.0001 0.0000 0.0000 0.0047 0.0000 0.0000 0.0077 -0.0028 13. (1.98234) BD ( 1) C 5 - C 6 ( 50.10%) 0.7078* C 5 s( 35.91%)p 1.78( 64.00%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 0.5991 -0.0094 0.0017 -0.7543 0.0076 0.0037 -0.2643 0.0340 0.0011 0.0000 0.0000 0.0000 -0.0003 0.0079 0.0000 0.0000 0.0000 0.0000 0.0174 0.0133 -0.0129 -0.0083 0.0000 0.0101 0.0027 0.0000 0.0000 -0.0017 -0.0074 ( 49.90%) 0.7064* C 6 s( 35.99%)p 1.78( 63.92%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 0.5998 -0.0086 0.0020 0.7714 -0.0254 -0.0035 0.2074 0.0237 -0.0008 0.0000 0.0000 0.0000 0.0150 0.0086 0.0000 0.0000 0.0000 0.0000 0.0067 0.0120 -0.0133 -0.0081 0.0000 -0.0096 -0.0033 0.0000 0.0000 0.0067 0.0034 14. (1.65463) BD ( 2) C 5 - C 6 ( 51.07%) 0.7147* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0104 0.0083 0.0000 0.0000 -0.0105 -0.0108 0.0076 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 0.0000 -0.0010 -0.0001 0.0000 0.0000 ( 48.93%) 0.6995* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0090 0.0078 0.0000 0.0000 0.0059 0.0085 0.0131 0.0063 0.0000 0.0000 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0006 -0.0008 0.0000 0.0000 15. (1.97675) BD ( 1) C 5 - H 12 ( 60.55%) 0.7781* C 5 s( 28.09%)p 2.56( 71.85%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0004 0.5297 0.0156 -0.0045 0.6218 0.0150 -0.0004 -0.5757 -0.0131 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0128 0.0000 0.0000 0.0000 0.0000 0.0020 0.0013 -0.0027 -0.0037 0.0000 -0.0101 0.0092 0.0000 0.0000 -0.0022 -0.0024 ( 39.45%) 0.6281* H 12 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0004 0.0013 -0.0171 0.0002 0.0158 -0.0003 0.0000 0.0000 -0.0097 0.0000 0.0000 0.0006 -0.0040 16. (1.98252) BD ( 1) C 6 - C 7 ( 50.06%) 0.7075* C 6 s( 35.97%)p 1.78( 63.95%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 0.5997 -0.0084 0.0021 -0.6055 0.0333 0.0030 0.5211 0.0108 -0.0024 0.0000 0.0000 0.0000 -0.0145 -0.0146 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0008 -0.0132 -0.0080 0.0000 0.0071 -0.0071 0.0000 0.0000 0.0017 0.0074 ( 49.94%) 0.7067* C 7 s( 35.72%)p 1.80( 64.19%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 0.5975 -0.0101 0.0009 0.5664 0.0078 -0.0031 -0.5655 0.0342 0.0030 0.0000 0.0000 0.0000 -0.0130 -0.0156 0.0000 0.0000 0.0000 0.0000 0.0112 0.0020 -0.0130 -0.0085 0.0000 -0.0078 0.0066 0.0000 0.0000 -0.0070 -0.0033 17. (1.97705) BD ( 1) C 6 - H 11 ( 60.49%) 0.7778* C 6 s( 28.01%)p 2.57( 71.93%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0004 -0.5290 -0.0142 0.0043 0.1884 0.0042 -0.0001 0.8267 0.0192 -0.0004 0.0000 0.0000 0.0000 -0.0069 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0149 0.0114 0.0027 0.0038 0.0000 -0.0030 -0.0133 0.0000 0.0000 -0.0020 -0.0025 ( 39.51%) 0.6286* H 11 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 0.0004 -0.0012 -0.0052 0.0002 -0.0229 0.0007 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0087 0.0042 18. (1.98155) BD ( 1) C 7 - C 8 ( 49.94%) 0.7067* C 7 s( 36.14%)p 1.76( 63.77%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 0.6011 -0.0068 0.0032 0.1495 0.0247 -0.0007 0.7837 -0.0224 -0.0037 0.0000 0.0000 0.0000 0.0133 0.0075 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0135 -0.0115 -0.0094 0.0000 -0.0024 -0.0096 0.0000 0.0000 -0.0020 -0.0073 ( 50.06%) 0.7076* C 8 s( 36.10%)p 1.77( 63.81%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 0.6006 -0.0168 0.0022 -0.2056 0.0337 -0.0001 -0.7711 0.0069 0.0048 0.0000 0.0000 0.0000 -0.0048 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.0139 -0.0137 -0.0070 0.0000 0.0019 0.0097 0.0000 0.0000 0.0073 0.0041 19. (1.64893) BD ( 2) C 7 - C 8 ( 51.98%) 0.7209* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0105 0.0086 0.0000 0.0000 0.0126 0.0066 0.0055 0.0085 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0004 -0.0009 0.0000 0.0000 ( 48.02%) 0.6930* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0036 0.0081 0.0000 0.0000 0.0110 0.0006 -0.0129 -0.0109 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0011 0.0005 0.0000 0.0000 20. (1.97688) BD ( 1) C 7 - H 10 ( 60.60%) 0.7784* C 7 s( 28.11%)p 2.56( 71.83%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0004 -0.5299 -0.0143 0.0043 0.8091 0.0180 -0.0005 0.2515 0.0067 0.0004 0.0000 0.0000 0.0000 -0.0081 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.0126 -0.0112 0.0027 0.0038 0.0000 -0.0130 -0.0039 0.0000 0.0000 0.0018 0.0028 ( 39.40%) 0.6277* H 10 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 0.0005 -0.0014 -0.0223 0.0006 -0.0070 0.0006 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0079 0.0040 21. (1.97477) BD ( 1) C 8 - H 9 ( 61.67%) 0.7853* C 8 s( 28.55%)p 2.50( 71.40%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0004 -0.5341 -0.0132 0.0063 0.6149 0.0127 0.0015 -0.5792 -0.0127 0.0029 0.0000 0.0000 0.0000 0.0121 0.0132 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0002 0.0023 0.0043 0.0000 -0.0099 0.0092 0.0000 0.0000 -0.0031 -0.0029 ( 38.33%) 0.6191* H 9 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0022 -0.0010 -0.0158 0.0053 0.0155 0.0010 0.0000 0.0000 0.0097 0.0000 0.0000 -0.0020 0.0026 22. (1.99941) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 0.0000 0.0000 0.0000 0.0000 23. (1.99941) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99903) CR ( 1) C 3 s(100.00%) 1.0000 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99919) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99927) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 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 0.0000 27. (1.99928) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 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 0.0000 28. (1.99927) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99919) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99980) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.97732) LP ( 1) O 14 s( 56.97%)p 0.75( 42.93%)d 0.00( 0.10%) f 0.00( 0.00%) -0.0004 0.7548 0.0025 0.0000 -0.4803 0.0013 -0.0027 0.4456 0.0007 0.0022 0.0000 0.0000 0.0000 0.0266 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0003 0.0180 0.0004 0.0000 0.0016 -0.0014 0.0000 0.0000 0.0028 0.0034 32. (1.89231) LP ( 2) O 14 s( 0.01%)p99.99( 99.74%)d21.03( 0.23%) f 1.31( 0.01%) 0.0000 0.0097 0.0040 -0.0005 -0.6709 -0.0119 -0.0015 -0.7396 -0.0117 0.0003 0.0000 0.0000 0.0000 -0.0036 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0478 0.0023 0.0001 -0.0002 0.0000 0.0007 0.0006 0.0000 0.0000 -0.0097 0.0070 33. (0.00186) RY*( 1) C 1 s( 12.82%)p 5.93( 76.03%)d 0.85( 10.96%) f 0.01( 0.19%) 0.0000 -0.0003 0.3579 -0.0116 -0.0041 -0.5539 0.0427 -0.0131 0.6685 0.0676 0.0000 0.0000 0.0000 0.2546 0.1692 0.0000 0.0000 0.0000 0.0000 -0.1220 0.0116 -0.0138 0.0307 0.0000 0.0210 -0.0226 0.0000 0.0000 0.0154 0.0266 34. (0.00065) RY*( 2) C 1 s( 16.27%)p 4.59( 74.70%)d 0.34( 5.48%) f 0.22( 3.55%) 0.0000 -0.0128 0.4032 0.0003 -0.0027 -0.4991 -0.0130 0.0078 -0.7045 0.0376 0.0000 0.0000 0.0000 0.1464 0.1328 0.0000 0.0000 0.0000 0.0000 0.0544 0.0147 0.0570 0.0962 0.0000 -0.0490 0.0339 0.0000 0.0000 -0.0619 -0.1676 35. (0.00038) RY*( 3) C 1 s( 0.00%)p 1.00( 72.34%)d 0.27( 19.67%) f 0.11( 7.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8352 0.1607 0.0000 0.0000 0.4248 -0.1011 0.0450 0.0627 0.0000 0.0000 0.0000 0.0000 -0.1385 0.0000 0.0000 0.1554 0.1912 0.0000 0.0000 36. (0.00013) RY*( 4) C 1 s( 12.81%)p 2.95( 37.83%)d 3.19( 40.88%) f 0.66( 8.48%) 0.0000 0.0031 0.3579 -0.0048 0.0109 0.4258 0.0187 0.0063 0.0922 0.4336 0.0000 0.0000 0.0000 0.1824 0.0749 0.0000 0.0000 0.0000 0.0000 0.3881 0.4133 0.0970 0.1976 0.0000 -0.1873 -0.1524 0.0000 0.0000 -0.1284 -0.0999 37. (0.00011) RY*( 5) C 1 s( 0.00%)p 1.00( 3.61%)d21.05( 75.95%) f 5.67( 20.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.0691 0.1764 0.0000 0.0000 -0.1941 0.1023 0.4490 0.7140 0.0000 0.0000 0.0000 0.0000 0.1187 0.0000 0.0000 0.2051 -0.3851 0.0000 0.0000 38. (0.00011) RY*( 6) C 1 s( 1.71%)p10.38( 17.73%)d44.47( 75.97%) f 2.69( 4.60%) 0.0000 0.0015 -0.0224 0.1288 0.0103 0.3605 -0.1690 -0.0042 -0.0333 -0.1324 0.0000 0.0000 0.0000 0.4820 0.5661 0.0000 0.0000 0.0000 0.0000 -0.2464 -0.3203 0.0373 0.2054 0.0000 0.0934 0.1010 0.0000 0.0000 0.0748 -0.1464 39. (0.00005) RY*( 7) C 1 s( 15.93%)p 3.54( 56.45%)d 0.95( 15.12%) f 0.78( 12.49%) 40. (0.00003) RY*( 8) C 1 s( 23.65%)p 1.21( 28.65%)d 1.51( 35.73%) f 0.51( 11.97%) 41. (0.00000) RY*( 9) C 1 s( 2.01%)p 1.19( 2.40%)d47.43( 95.32%) f 0.13( 0.27%) 42. (0.00000) RY*(10) C 1 s( 6.12%)p 8.15( 49.85%)d 6.98( 42.70%) f 0.22( 1.33%) 43. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 19.58%)d 4.06( 79.43%) f 0.05( 0.99%) 44. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 0.77%)d99.99( 99.03%) f 0.26( 0.20%) 45. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.96%) f 0.63( 0.01%) 46. (0.00000) RY*(14) C 1 s( 72.50%)p 0.38( 27.38%)d 0.00( 0.10%) f 0.00( 0.02%) 47. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 97.26%)d 0.02( 2.17%) f 0.01( 0.57%) 48. (0.00001) RY*(16) C 1 s( 8.60%)p 1.09( 9.33%)d 9.52( 81.80%) f 0.03( 0.27%) 49. (0.00000) RY*(17) C 1 s( 2.55%)p 0.60( 1.53%)d37.61( 95.91%) f 0.00( 0.01%) 50. (0.00000) RY*(18) C 1 s( 15.94%)p 0.38( 6.02%)d 4.89( 77.91%) f 0.01( 0.13%) 51. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 1.36%)d 1.32( 1.80%) f71.09( 96.84%) 52. (0.00000) RY*(20) C 1 s( 4.02%)p 0.29( 1.15%)d 1.10( 4.42%) f22.48( 90.40%) 53. (0.00000) RY*(21) C 1 s( 0.73%)p 1.35( 0.98%)d 2.63( 1.91%) f99.99( 96.38%) 54. (0.00000) RY*(22) C 1 s( 0.00%)p 1.00( 1.45%)d 4.12( 5.96%) f64.01( 92.59%) 55. (0.00000) RY*(23) C 1 s( 0.00%)p 1.00( 3.67%)d 4.35( 15.97%) f21.87( 80.35%) 56. (0.00001) RY*(24) C 1 s( 3.89%)p 1.78( 6.92%)d 1.10( 4.27%) f21.84( 84.92%) 57. (0.00000) RY*(25) C 1 s( 0.51%)p 6.21( 3.14%)d22.50( 11.38%) f99.99( 84.98%) 58. (0.01460) RY*( 1) C 2 s( 18.15%)p 4.47( 81.15%)d 0.04( 0.65%) f 0.00( 0.06%) 0.0000 0.0384 0.4229 -0.0342 -0.0279 -0.6961 0.0030 0.0384 0.5695 0.0160 0.0000 0.0000 0.0000 -0.0543 -0.0295 0.0000 0.0000 0.0000 0.0000 0.0135 0.0214 -0.0295 -0.0335 0.0000 -0.0063 0.0058 0.0000 0.0000 0.0076 -0.0214 59. (0.00335) RY*( 2) C 2 s( 2.17%)p36.22( 78.60%)d 8.72( 18.93%) f 0.14( 0.30%) 0.0000 0.0088 0.1204 -0.0844 -0.0021 0.6039 -0.0141 0.0106 0.6442 0.0782 0.0000 0.0000 0.0000 -0.0804 0.0226 0.0000 0.0000 0.0000 0.0000 -0.4202 0.0699 0.0242 0.0159 0.0000 0.0043 -0.0448 0.0000 0.0000 -0.0301 0.0075 60. (0.00161) RY*( 3) C 2 s( 0.00%)p 1.00( 42.25%)d 1.24( 52.40%) f 0.13( 5.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.6440 0.0770 0.0000 0.0000 -0.4745 -0.1668 0.4301 0.2934 0.0000 0.0000 0.0000 0.0000 -0.0103 0.0000 0.0000 -0.0664 0.2213 0.0000 0.0000 61. (0.00125) RY*( 4) C 2 s( 7.53%)p 2.30( 17.33%)d 9.87( 74.32%) f 0.11( 0.82%) 0.0000 -0.0026 0.2654 0.0696 -0.0219 0.3408 -0.0890 -0.0082 0.2205 -0.0111 0.0000 0.0000 0.0000 0.0988 -0.0499 0.0000 0.0000 0.0000 0.0000 0.8392 -0.1495 -0.0044 0.0655 0.0000 0.0641 0.0479 0.0000 0.0000 0.0403 0.0139 62. (0.00053) RY*( 5) C 2 s( 42.98%)p 0.33( 14.13%)d 0.98( 42.13%) f 0.02( 0.75%) 0.0000 -0.0092 0.6534 0.0534 -0.0216 0.1140 -0.1507 0.0281 -0.3227 -0.0139 0.0000 0.0000 0.0000 0.4440 -0.3932 0.0000 0.0000 0.0000 0.0000 -0.2393 0.0993 -0.0332 -0.0366 0.0000 -0.0422 -0.0641 0.0000 0.0000 0.0278 0.0294 63. (0.00032) RY*( 6) C 2 s( 23.52%)p 0.03( 0.64%)d 2.49( 58.54%) f 0.74( 17.30%) 0.0000 -0.0117 0.1514 0.4606 -0.0018 -0.0286 0.0087 0.0053 -0.0601 0.0428 0.0000 0.0000 0.0000 -0.1868 0.1607 0.0000 0.0000 0.0000 0.0000 -0.0895 -0.1086 0.2718 0.6565 0.0000 -0.0607 -0.2288 0.0000 0.0000 0.1512 0.3068 64. (0.00031) RY*( 7) C 2 s( 0.00%)p 1.00( 10.31%)d 7.98( 82.27%) f 0.72( 7.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 -0.3210 -0.0077 0.0000 0.0000 0.3765 -0.0252 0.8208 0.0813 0.0000 0.0000 0.0000 0.0000 0.0617 0.0000 0.0000 -0.2599 -0.0535 0.0000 0.0000 65. (0.00014) RY*( 8) C 2 s( 16.15%)p 0.57( 9.21%)d 4.23( 68.34%) f 0.39( 6.30%) 0.0000 -0.0041 0.4014 0.0187 0.0040 0.0740 -0.1618 0.0001 -0.2296 0.0879 0.0000 0.0000 0.0000 -0.4049 0.4590 0.0000 0.0000 0.0000 0.0000 -0.0828 -0.3952 -0.2415 -0.2956 0.0000 0.0700 0.0014 0.0000 0.0000 -0.2349 0.0539 66. (0.00011) RY*( 9) C 2 s( 2.12%)p 8.84( 18.71%)d23.82( 50.39%) f13.61( 28.79%) 0.0000 0.0024 0.1183 0.0846 0.0003 0.0300 0.3603 0.0035 0.0035 -0.2374 0.0000 0.0000 0.0000 0.3770 0.5735 0.0000 0.0000 0.0000 0.0000 -0.0467 0.1130 -0.1255 -0.0454 0.0000 0.2972 -0.0444 0.0000 0.0000 0.4101 -0.1715 67. (0.00010) RY*(10) C 2 s( 0.00%)p 1.00( 38.04%)d 1.30( 49.34%) f 0.33( 12.62%) 68. (0.00006) RY*(11) C 2 s( 30.80%)p 1.31( 40.45%)d 0.82( 25.23%) f 0.11( 3.52%) 69. (0.00005) RY*(12) C 2 s( 0.27%)p99.99( 42.00%)d99.99( 30.29%) f99.99( 27.44%) 70. (0.00003) RY*(13) C 2 s( 5.01%)p11.26( 56.41%)d 3.67( 18.37%) f 4.03( 20.22%) 71. (0.00002) RY*(14) C 2 s( 0.00%)p 1.00( 9.19%)d 8.63( 79.34%) f 1.25( 11.47%) 72. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.32%) f 0.00( 0.01%) 73. (0.00000) RY*(16) C 2 s( 9.32%)p 0.28( 2.59%)d 6.09( 56.77%) f 3.36( 31.32%) 74. (0.00001) RY*(17) C 2 s( 14.06%)p 0.40( 5.63%)d 5.14( 72.31%) f 0.57( 8.00%) 75. (0.00000) RY*(18) C 2 s( 1.77%)p 3.25( 5.76%)d18.25( 32.30%) f33.99( 60.17%) 76. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 0.02%)d82.84( 1.49%) f99.99( 98.49%) 77. (0.00000) RY*(20) C 2 s( 0.19%)p 2.35( 0.44%)d48.65( 9.21%) f99.99( 90.16%) 78. (0.00001) RY*(21) C 2 s( 0.22%)p56.37( 12.42%)d17.71( 3.90%) f99.99( 83.45%) 79. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 0.10%)d81.06( 8.44%) f99.99( 91.45%) 80. (0.00000) RY*(23) C 2 s( 0.00%)p 1.00( 0.21%)d99.99( 26.63%) f99.99( 73.16%) 81. (0.00000) RY*(24) C 2 s( 25.75%)p 0.57( 14.67%)d 1.48( 38.20%) f 0.83( 21.38%) 82. (0.00000) RY*(25) C 2 s( 0.00%)p 1.00( 0.38%)d99.99( 99.60%) f 0.04( 0.01%) 83. (0.00790) RY*( 1) C 3 s( 3.90%)p21.75( 84.92%)d 2.86( 11.16%) f 0.00( 0.01%) 0.0000 0.0011 0.1972 -0.0116 0.0088 0.0354 -0.0351 0.0139 -0.9189 -0.0457 0.0000 0.0000 0.0000 0.1524 -0.1087 0.0000 0.0000 0.0000 0.0000 -0.2199 0.1632 0.0380 -0.0118 0.0000 0.0087 -0.0053 0.0000 0.0000 0.0030 -0.0056 84. (0.00408) RY*( 2) C 3 s( 0.26%)p99.99( 96.38%)d12.46( 3.19%) f 0.71( 0.18%) 0.0000 0.0026 0.0485 -0.0141 -0.0155 -0.9777 0.0859 0.0116 -0.0040 -0.0135 0.0000 0.0000 0.0000 -0.0502 0.0517 0.0000 0.0000 0.0000 0.0000 -0.0910 0.1209 -0.0608 0.0096 0.0000 -0.0261 0.0018 0.0000 0.0000 -0.0142 0.0303 85. (0.00167) RY*( 3) C 3 s( 0.00%)p 1.00( 81.56%)d 0.22( 18.19%) f 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.9004 0.0700 0.0000 0.0000 0.2778 -0.1072 0.2840 -0.1118 0.0000 0.0000 0.0000 0.0000 -0.0424 0.0000 0.0000 0.0052 0.0257 0.0000 0.0000 86. (0.00151) RY*( 4) C 3 s( 36.58%)p 0.18( 6.58%)d 1.52( 55.63%) f 0.03( 1.22%) 0.0000 -0.0003 0.6047 0.0121 0.0091 -0.0316 0.1374 -0.0171 0.1939 -0.0891 0.0000 0.0000 0.0000 0.7038 -0.0841 0.0000 0.0000 0.0000 0.0000 0.2243 -0.0499 0.0317 -0.0084 0.0000 0.0293 0.0003 0.0000 0.0000 -0.0096 -0.1060 87. (0.00128) RY*( 5) C 3 s( 12.46%)p 0.35( 4.36%)d 6.60( 82.23%) f 0.08( 0.95%) 0.0000 0.0074 0.3489 0.0527 -0.0029 -0.0450 0.0234 0.0090 -0.2018 0.0156 0.0000 0.0000 0.0000 -0.5064 0.0228 0.0000 0.0000 0.0000 0.0000 0.7297 -0.1030 0.1382 -0.0566 0.0000 -0.0110 -0.0225 0.0000 0.0000 -0.0417 -0.0848 88. (0.00098) RY*( 6) C 3 s( 39.67%)p 0.29( 11.43%)d 1.06( 41.95%) f 0.18( 6.96%) 0.0000 -0.0005 0.6294 0.0226 -0.0034 0.1000 -0.2635 -0.0172 0.1850 -0.0174 0.0000 0.0000 0.0000 -0.3393 0.2718 0.0000 0.0000 0.0000 0.0000 -0.4743 0.0724 -0.0131 -0.0097 0.0000 -0.0551 0.0088 0.0000 0.0000 -0.2468 0.0748 89. (0.00039) RY*( 7) C 3 s( 0.00%)p 1.00( 0.38%)d99.99( 94.83%) f12.69( 4.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0502 -0.0342 0.0000 0.0000 0.3688 0.8476 -0.0147 -0.3059 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0000 0.0000 0.0497 0.2131 0.0000 0.0000 90. (0.00020) RY*( 8) C 3 s( 0.00%)p 1.00( 2.82%)d30.25( 85.28%) f 4.22( 11.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.1600 -0.0506 0.0000 0.0000 0.5550 -0.4546 -0.3829 -0.4376 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.2733 0.2102 0.0000 0.0000 91. (0.00015) RY*( 9) C 3 s( 7.17%)p 0.58( 4.19%)d 8.20( 58.82%) f 4.16( 29.81%) 0.0000 -0.0014 0.1643 0.2115 -0.0099 0.0069 -0.0535 0.0069 0.0053 0.1971 0.0000 0.0000 0.0000 -0.1398 -0.2930 0.0000 0.0000 0.0000 0.0000 -0.0735 -0.1293 -0.6788 0.0068 0.0000 0.0569 0.2233 0.0000 0.0000 0.4062 -0.2828 92. (0.00011) RY*(10) C 3 s( 7.29%)p 3.36( 24.48%)d 9.08( 66.18%) f 0.28( 2.05%) 0.0000 -0.0016 -0.0276 0.2686 0.0014 -0.0441 0.2659 -0.0108 -0.1594 0.3830 0.0000 0.0000 0.0000 0.0947 0.3911 0.0000 0.0000 0.0000 0.0000 -0.1322 -0.6874 0.0243 -0.0964 0.0000 0.0158 -0.0303 0.0000 0.0000 -0.1384 0.0136 93. (0.00012) RY*(11) C 3 s( 2.53%)p10.34( 26.11%)d12.11( 30.58%) f16.14( 40.78%) 0.0000 -0.0017 -0.0282 0.1564 0.0088 0.1083 0.4702 0.0083 -0.0332 -0.1645 0.0000 0.0000 0.0000 -0.0239 0.0121 0.0000 0.0000 0.0000 0.0000 0.1151 0.2167 -0.4948 -0.0074 0.0000 -0.0221 0.1613 0.0000 0.0000 -0.4903 0.3753 94. (0.00009) RY*(12) C 3 s( 12.34%)p 2.64( 32.61%)d 3.95( 48.75%) f 0.51( 6.31%) 95. (0.00007) RY*(13) C 3 s( 0.00%)p 1.00( 10.48%)d 7.78( 81.60%) f 0.76( 7.92%) 96. (0.00004) RY*(14) C 3 s( 42.08%)p 0.32( 13.29%)d 0.48( 20.07%) f 0.58( 24.56%) 97. (0.00002) RY*(15) C 3 s( 0.37%)p78.73( 28.88%)d98.37( 36.08%) f94.56( 34.68%) 98. (0.00001) RY*(16) C 3 s( 0.07%)p99.99( 61.72%)d99.99( 28.33%) f99.99( 9.88%) 99. (0.00000) RY*(17) C 3 s( 22.22%)p 0.08( 1.81%)d 0.58( 12.98%) f 2.84( 62.99%) 100. (0.00000) RY*(18) C 3 s( 12.57%)p 0.02( 0.22%)d 6.94( 87.19%) f 0.00( 0.02%) 101. (0.00001) RY*(19) C 3 s( 0.43%)p 5.02( 2.16%)d16.08( 6.90%) f99.99( 90.51%) 102. (0.00000) RY*(20) C 3 s( 0.10%)p10.90( 1.05%)d99.99( 9.82%) f99.99( 89.03%) 103. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 6.52%)d14.30( 93.23%) f 0.04( 0.25%) 104. (0.00000) RY*(22) C 3 s( 0.00%)p 1.00( 0.10%)d99.99( 15.64%) f99.99( 84.26%) 105. (0.00000) RY*(23) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 8.97%) f99.99( 91.00%) 106. (0.00000) RY*(24) C 3 s( 0.00%)p 1.00( 97.79%)d 0.02( 1.98%) f 0.00( 0.23%) 107. (0.00000) RY*(25) C 3 s( 0.00%)p 1.00( 0.35%)d 0.78( 0.28%) f99.99( 99.37%) 108. (0.00525) RY*( 1) C 4 s( 1.06%)p74.12( 78.85%)d18.85( 20.05%) f 0.03( 0.03%) 0.0000 -0.0097 0.1011 -0.0182 0.0179 -0.8461 0.0018 0.0129 -0.2686 -0.0090 0.0000 0.0000 0.0000 0.2263 -0.2024 0.0000 0.0000 0.0000 0.0000 0.2127 -0.2497 -0.0166 0.0209 0.0000 0.0070 0.0057 0.0000 0.0000 0.0070 -0.0139 109. (0.00159) RY*( 2) C 4 s( 0.23%)p99.99( 76.95%)d96.07( 22.46%) f 1.50( 0.35%) 0.0000 -0.0069 0.0286 0.0384 -0.0023 -0.3180 0.1092 0.0165 0.7760 -0.2326 0.0000 0.0000 0.0000 -0.4199 0.0965 0.0000 0.0000 0.0000 0.0000 0.1893 -0.0434 0.0345 -0.0111 0.0000 -0.0138 -0.0221 0.0000 0.0000 -0.0249 0.0471 110. (0.00134) RY*( 3) C 4 s( 0.00%)p 1.00( 85.81%)d 0.16( 13.37%) f 0.01( 0.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.9187 0.1187 0.0000 0.0000 0.3241 -0.0080 0.1443 -0.0882 0.0000 0.0000 0.0000 0.0000 -0.0485 0.0000 0.0000 -0.0557 -0.0525 0.0000 0.0000 111. (0.00117) RY*( 4) C 4 s( 43.90%)p 0.15( 6.47%)d 1.09( 47.71%) f 0.04( 1.92%) 0.0000 0.0046 0.6359 0.1859 0.0017 -0.1895 0.0008 -0.0093 -0.1454 0.0872 0.0000 0.0000 0.0000 -0.3482 0.0871 0.0000 0.0000 0.0000 0.0000 -0.5643 0.1582 0.0268 -0.0643 0.0000 -0.0284 -0.0180 0.0000 0.0000 0.0572 0.1217 112. (0.00075) RY*( 5) C 4 s( 1.31%)p17.89( 23.50%)d50.09( 65.82%) f 7.13( 9.37%) 0.0000 -0.0049 0.1105 -0.0300 -0.0138 -0.0486 -0.0105 0.0169 0.4754 0.0779 0.0000 0.0000 0.0000 0.6006 -0.3273 0.0000 0.0000 0.0000 0.0000 -0.3427 0.2168 0.1503 -0.0573 0.0000 -0.0592 0.1010 0.0000 0.0000 0.2201 -0.1776 113. (0.00035) RY*( 6) C 4 s( 0.00%)p 1.00( 0.54%)d99.99( 96.16%) f 6.08( 3.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0204 0.0704 0.0000 0.0000 0.0836 -0.3057 0.3984 0.8381 0.0000 0.0000 0.0000 0.0000 0.0116 0.0000 0.0000 -0.1018 0.1498 0.0000 0.0000 114. (0.00031) RY*( 7) C 4 s( 42.81%)p 0.29( 12.56%)d 0.97( 41.64%) f 0.07( 2.99%) 0.0000 -0.0046 0.6538 0.0251 -0.0099 0.2573 0.2212 -0.0191 0.0250 -0.0966 0.0000 0.0000 0.0000 0.1509 -0.1052 0.0000 0.0000 0.0000 0.0000 0.4980 0.0546 -0.3572 0.0637 0.0000 0.1148 0.0602 0.0000 0.0000 0.0639 -0.0949 115. (0.00016) RY*( 8) C 4 s( 7.66%)p 0.53( 4.03%)d11.12( 85.15%) f 0.41( 3.16%) 0.0000 0.0116 0.2745 -0.0332 -0.0091 0.1365 -0.0869 -0.0114 -0.0313 0.1138 0.0000 0.0000 0.0000 0.0025 -0.0256 0.0000 0.0000 0.0000 0.0000 0.3048 -0.1227 0.8272 -0.2422 0.0000 -0.0628 0.0359 0.0000 0.0000 -0.1514 0.0589 116. (0.00011) RY*( 9) C 4 s( 0.00%)p 1.00( 13.38%)d 6.20( 82.91%) f 0.28( 3.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 -0.3651 0.0205 0.0000 0.0000 0.7617 -0.1986 0.3169 -0.3304 0.0000 0.0000 0.0000 0.0000 0.0341 0.0000 0.0000 -0.1889 -0.0151 0.0000 0.0000 117. (0.00011) RY*(10) C 4 s( 0.58%)p99.99( 64.16%)d11.92( 6.96%) f48.47( 28.30%) 0.0000 -0.0061 0.0489 0.0584 0.0003 -0.0245 -0.1864 0.0126 0.2431 0.7396 0.0000 0.0000 0.0000 0.0945 0.0164 0.0000 0.0000 0.0000 0.0000 0.0598 -0.0759 -0.2259 0.0036 0.0000 0.1774 -0.1426 0.0000 0.0000 -0.3960 0.2726 118. (0.00008) RY*(11) C 4 s( 32.86%)p 0.38( 12.61%)d 1.33( 43.81%) f 0.33( 10.72%) 119. (0.00004) RY*(12) C 4 s( 13.32%)p 1.16( 15.49%)d 4.56( 60.76%) f 0.78( 10.43%) 120. (0.00004) RY*(13) C 4 s( 23.37%)p 0.44( 10.21%)d 2.33( 54.49%) f 0.51( 11.93%) 121. (0.00004) RY*(14) C 4 s( 0.00%)p 1.00( 62.01%)d 0.28( 17.46%) f 0.33( 20.54%) 122. (0.00003) RY*(15) C 4 s( 3.98%)p 7.47( 29.73%)d 2.71( 10.80%) f13.94( 55.49%) 123. (0.00001) RY*(16) C 4 s( 2.03%)p28.17( 57.33%)d18.77( 38.18%) f 1.21( 2.45%) 124. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 10.19%)d 8.38( 85.32%) f 0.44( 4.49%) 125. (0.00000) RY*(18) C 4 s( 8.29%)p 0.02( 0.20%)d10.61( 87.95%) f 0.43( 3.56%) 126. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 2.22%)d 0.33( 0.72%) f43.73( 97.06%) 127. (0.00000) RY*(20) C 4 s( 1.51%)p 1.04( 1.56%)d 2.73( 4.11%) f61.65( 92.82%) 128. (0.00000) RY*(21) C 4 s( 1.40%)p 4.21( 5.89%)d 6.65( 9.30%) f59.67( 83.42%) 129. (0.00000) RY*(22) C 4 s( 0.00%)p 1.00( 2.61%)d 2.17( 5.68%) f35.07( 91.70%) 130. (0.00000) RY*(23) C 4 s( 0.00%)p 1.00( 21.00%)d 0.08( 1.58%) f 3.69( 77.43%) 131. (0.00000) RY*(24) C 4 s( 0.00%)p 1.00( 2.29%)d42.20( 96.77%) f 0.41( 0.94%) 132. (0.00000) RY*(25) C 4 s( 15.71%)p 0.04( 0.65%)d 0.04( 0.63%) f 5.28( 83.01%) 133. (0.00589) RY*( 1) C 5 s( 0.71%)p99.99( 77.35%)d30.97( 21.92%) f 0.03( 0.02%) 0.0000 -0.0123 0.0806 -0.0206 0.0183 -0.6681 0.0108 -0.0180 0.5713 0.0099 0.0000 0.0000 0.0000 -0.3381 0.3166 0.0000 0.0000 0.0000 0.0000 0.0563 -0.0304 0.0204 0.0100 0.0000 0.0071 -0.0057 0.0000 0.0000 0.0115 0.0044 134. (0.00176) RY*( 2) C 5 s( 0.46%)p99.99( 85.45%)d29.36( 13.54%) f 1.19( 0.55%) 0.0000 -0.0002 0.0663 0.0146 0.0209 0.5715 -0.1776 0.0233 0.6778 -0.1896 0.0000 0.0000 0.0000 -0.0365 0.0121 0.0000 0.0000 0.0000 0.0000 -0.3398 0.1356 0.0001 0.0051 0.0000 -0.0053 -0.0127 0.0000 0.0000 0.0523 -0.0506 135. (0.00126) RY*( 3) C 5 s( 0.00%)p 1.00( 85.56%)d 0.16( 13.42%) f 0.01( 1.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.9211 0.0847 0.0000 0.0000 0.2811 -0.0570 -0.2277 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.0302 0.0000 0.0000 -0.0177 0.0946 0.0000 0.0000 136. (0.00105) RY*( 4) C 5 s( 47.94%)p 0.13( 6.39%)d 0.91( 43.82%) f 0.04( 1.86%) 0.0000 0.0047 0.6647 0.1938 -0.0005 -0.1817 0.0594 0.0016 0.1639 -0.0218 0.0000 0.0000 0.0000 0.6198 -0.1860 0.0000 0.0000 0.0000 0.0000 0.0533 -0.0322 0.1030 -0.0703 0.0000 -0.0349 0.0401 0.0000 0.0000 -0.0848 -0.0927 137. (0.00072) RY*( 5) C 5 s( 0.15%)p93.70( 14.28%)d99.99( 73.38%) f79.93( 12.18%) 0.0000 0.0023 0.0327 0.0213 -0.0159 -0.2878 0.0245 -0.0180 -0.2422 0.0114 0.0000 0.0000 0.0000 0.0108 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.7335 0.4372 0.0636 -0.0219 0.0000 -0.0809 -0.0596 0.0000 0.0000 0.2588 -0.2116 138. (0.00032) RY*( 6) C 5 s( 0.00%)p 1.00( 0.28%)d99.99( 97.65%) f 7.32( 2.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 -0.0364 -0.0376 0.0000 0.0000 0.2745 0.6135 0.0060 0.7243 0.0000 0.0000 0.0000 0.0000 -0.0058 0.0000 0.0000 0.1379 0.0405 0.0000 0.0000 139. (0.00025) RY*( 7) C 5 s( 39.88%)p 0.28( 11.25%)d 1.19( 47.26%) f 0.04( 1.61%) 0.0000 -0.0063 0.6233 0.1011 -0.0182 0.1382 0.1609 0.0117 -0.2108 -0.1503 0.0000 0.0000 0.0000 -0.5261 -0.0192 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0074 -0.4292 0.1055 0.0000 0.0636 -0.0917 0.0000 0.0000 0.0106 0.0594 140. (0.00016) RY*( 8) C 5 s( 1.53%)p50.59( 77.59%)d 2.86( 4.39%) f10.75( 16.49%) 0.0000 -0.0023 -0.0563 0.1103 0.0150 0.1805 0.5825 0.0099 0.1729 0.6114 0.0000 0.0000 0.0000 0.0462 0.0897 0.0000 0.0000 0.0000 0.0000 0.0923 0.0233 -0.1548 0.0258 0.0000 -0.1015 -0.1138 0.0000 0.0000 0.2675 -0.2648 141. (0.00007) RY*( 9) C 5 s( 0.17%)p99.99( 35.45%)d99.99( 57.87%) f39.37( 6.52%) 142. (0.00003) RY*(10) C 5 s( 0.00%)p 1.00( 18.24%)d 4.45( 81.23%) f 0.03( 0.53%) 143. (0.00004) RY*(11) C 5 s( 55.41%)p 0.06( 3.09%)d 0.38( 20.85%) f 0.37( 20.65%) 144. (0.00003) RY*(12) C 5 s( 6.74%)p 0.44( 2.98%)d11.33( 76.35%) f 2.07( 13.93%) 145. (0.00003) RY*(13) C 5 s( 3.23%)p 3.56( 11.50%)d 6.87( 22.20%) f19.51( 63.06%) 146. (0.00001) RY*(14) C 5 s( 5.16%)p11.05( 56.99%)d 5.71( 29.44%) f 1.63( 8.42%) 147. (0.00000) RY*(15) C 5 s( 6.67%)p 1.49( 9.92%)d12.32( 82.11%) f 0.20( 1.30%) 148. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 8.09%)d11.35( 91.91%) f 0.00( 0.00%) 149. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 1.57%)d62.78( 98.43%) f 0.00( 0.00%) 150. (0.00000) RY*(18) C 5 s( 8.81%)p 0.07( 0.58%)d10.28( 90.54%) f 0.01( 0.07%) 151. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 0.14%)d 0.34( 0.05%) f99.99( 99.82%) 152. (0.00000) RY*(20) C 5 s( 0.69%)p 3.67( 2.52%)d 8.63( 5.93%) f99.99( 90.87%) 153. (0.00000) RY*(21) C 5 s( 0.35%)p 1.82( 0.64%)d19.31( 6.84%) f99.99( 92.16%) 154. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 0.07%)d32.16( 2.27%) f99.99( 97.66%) 155. (0.00000) RY*(23) C 5 s( 0.00%)p 1.00( 0.85%)d 0.33( 0.28%) f99.99( 98.87%) 156. (0.00000) RY*(24) C 5 s( 0.00%)p 1.00( 85.25%)d 0.17( 14.74%) f 0.00( 0.01%) 157. (0.00000) RY*(25) C 5 s( 22.14%)p 0.19( 4.23%)d 0.15( 3.39%) f 3.17( 70.25%) 158. (0.00570) RY*( 1) C 6 s( 1.87%)p41.86( 78.10%)d10.74( 20.03%) f 0.00( 0.01%) 0.0000 -0.0123 0.1359 -0.0064 -0.0054 0.2000 -0.0008 -0.0246 0.8604 0.0019 0.0000 0.0000 0.0000 0.1390 -0.1454 0.0000 0.0000 0.0000 0.0000 -0.2655 0.2985 0.0138 0.0071 0.0000 -0.0029 -0.0082 0.0000 0.0000 -0.0026 -0.0014 159. (0.00177) RY*( 2) C 6 s( 0.03%)p99.99( 78.81%)d99.99( 20.14%) f32.35( 1.03%) 0.0000 0.0001 0.0173 0.0041 -0.0283 -0.8217 0.2607 0.0061 0.2016 -0.0585 0.0000 0.0000 0.0000 -0.3751 0.1699 0.0000 0.0000 0.0000 0.0000 -0.1602 0.0783 0.0022 -0.0025 0.0000 0.0153 -0.0018 0.0000 0.0000 0.0812 -0.0585 160. (0.00113) RY*( 3) C 6 s( 36.54%)p 0.15( 5.34%)d 1.54( 56.35%) f 0.05( 1.76%) 0.0000 0.0058 0.5764 0.1822 0.0001 0.0631 0.0009 -0.0019 0.2222 -0.0084 0.0000 0.0000 0.0000 -0.2773 0.0724 0.0000 0.0000 0.0000 0.0000 0.6428 -0.2057 0.1285 -0.0964 0.0000 0.0090 0.0653 0.0000 0.0000 0.0485 0.1046 161. (0.00111) RY*( 4) C 6 s( 0.00%)p 1.00( 82.51%)d 0.20( 16.44%) f 0.01( 1.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.9054 0.0734 0.0000 0.0000 -0.1097 -0.0157 -0.3847 0.0645 0.0000 0.0000 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0917 -0.0385 0.0000 0.0000 162. (0.00072) RY*( 5) C 6 s( 0.00%)p 1.00( 21.33%)d 3.18( 67.92%) f 0.50( 10.75%) 0.0000 0.0001 0.0033 0.0027 0.0263 0.4519 -0.0380 -0.0065 -0.0819 0.0120 0.0000 0.0000 0.0000 -0.6405 0.4011 0.0000 0.0000 0.0000 0.0000 -0.2710 0.1857 0.0085 -0.0039 0.0000 0.0951 -0.0173 0.0000 0.0000 0.2480 -0.1915 163. (0.00033) RY*( 6) C 6 s( 0.00%)p 1.00( 0.02%)d99.99( 98.16%) f78.77( 1.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.0131 0.0032 0.0000 0.0000 0.3454 0.8986 -0.1359 -0.1906 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0000 0.0000 -0.0533 -0.1236 0.0000 0.0000 164. (0.00021) RY*( 7) C 6 s( 47.65%)p 0.24( 11.56%)d 0.84( 39.83%) f 0.02( 0.97%) 0.0000 -0.0063 0.6861 0.0752 0.0049 -0.0447 -0.0699 0.0195 -0.2201 -0.2447 0.0000 0.0000 0.0000 0.1644 0.0185 0.0000 0.0000 0.0000 0.0000 -0.3715 -0.0251 -0.4689 0.1113 0.0000 -0.0111 -0.0885 0.0000 0.0000 -0.0081 -0.0404 165. (0.00017) RY*( 8) C 6 s( 0.01%)p99.99( 68.21%)d99.99( 3.92%) f99.99( 27.86%) 0.0000 -0.0001 0.0091 0.0080 0.0203 0.2427 0.7619 -0.0039 -0.0717 -0.1926 0.0000 0.0000 0.0000 -0.1491 -0.0787 0.0000 0.0000 0.0000 0.0000 -0.1011 -0.0185 0.0138 -0.0049 0.0000 -0.1374 0.0287 0.0000 0.0000 -0.3962 0.3192 166. (0.00007) RY*( 9) C 6 s( 4.88%)p 2.69( 13.10%)d15.36( 74.89%) f 1.46( 7.14%) 167. (0.00003) RY*(10) C 6 s( 12.82%)p 1.45( 18.59%)d 1.31( 16.75%) f 4.04( 51.84%) 168. (0.00004) RY*(11) C 6 s( 49.94%)p 0.37( 18.41%)d 0.28( 14.16%) f 0.35( 17.49%) 169. (0.00002) RY*(12) C 6 s( 1.08%)p 8.03( 8.64%)d64.68( 69.57%) f19.26( 20.72%) 170. (0.00000) RY*(13) C 6 s( 0.00%)p 1.00( 15.56%)d 5.43( 84.44%) f 0.00( 0.00%) 171. (0.00000) RY*(14) C 6 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) f 0.01( 0.00%) 172. (0.00000) RY*(15) C 6 s( 13.92%)p 3.95( 54.95%)d 1.65( 22.94%) f 0.59( 8.18%) 173. (0.00001) RY*(16) C 6 s( 2.90%)p 4.12( 11.95%)d28.73( 83.40%) f 0.60( 1.75%) 174. (0.00000) RY*(17) C 6 s( 24.05%)p 0.14( 3.27%)d 0.04( 1.02%) f 2.98( 71.66%) 175. (0.00000) RY*(18) C 6 s( 3.66%)p 0.64( 2.36%)d24.96( 91.47%) f 0.68( 2.51%) 176. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 0.06%)d 0.15( 0.01%) f99.99( 99.93%) 177. (0.00000) RY*(20) C 6 s( 0.27%)p19.38( 5.26%)d55.81( 15.14%) f99.99( 79.33%) 178. (0.00000) RY*(21) C 6 s( 0.41%)p 0.82( 0.34%)d 5.54( 2.29%) f99.99( 96.95%) 179. (0.00000) RY*(22) C 6 s( 0.00%)p 1.00( 0.71%)d 0.60( 0.43%) f99.99( 98.86%) 180. (0.00000) RY*(23) C 6 s( 0.00%)p 1.00( 0.14%)d11.31( 1.54%) f99.99( 98.32%) 181. (0.00000) RY*(24) C 6 s( 0.00%)p 1.00( 0.79%)d99.99( 99.20%) f 0.01( 0.01%) 182. (0.00000) RY*(25) C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.08%) f 0.00( 0.00%) 183. (0.00571) RY*( 1) C 7 s( 1.08%)p69.39( 75.11%)d21.97( 23.78%) f 0.03( 0.03%) 0.0000 -0.0123 0.1014 -0.0197 -0.0240 0.8171 0.0008 -0.0054 0.2876 0.0069 0.0000 0.0000 0.0000 0.2030 -0.1827 0.0000 0.0000 0.0000 0.0000 0.2999 -0.2699 0.0173 0.0099 0.0000 -0.0098 -0.0043 0.0000 0.0000 -0.0055 0.0135 184. (0.00180) RY*( 2) C 7 s( 0.01%)p99.99( 79.05%)d99.99( 19.94%) f93.53( 1.00%) 0.0000 -0.0001 -0.0031 0.0099 0.0079 0.2891 -0.0740 -0.0272 -0.7988 0.2502 0.0000 0.0000 0.0000 -0.3565 0.1336 0.0000 0.0000 0.0000 0.0000 0.2069 -0.1046 0.0238 -0.0123 0.0000 0.0018 0.0203 0.0000 0.0000 0.0764 -0.0609 185. (0.00106) RY*( 3) C 7 s( 0.00%)p 1.00( 83.57%)d 0.18( 15.35%) f 0.01( 1.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0058 0.9107 0.0792 0.0000 0.0000 -0.3746 0.0271 -0.1074 0.0309 0.0000 0.0000 0.0000 0.0000 -0.0293 0.0000 0.0000 -0.0828 -0.0552 0.0000 0.0000 186. (0.00101) RY*( 4) C 7 s( 43.60%)p 0.18( 8.04%)d 1.07( 46.44%) f 0.04( 1.92%) 0.0000 0.0043 0.6375 0.1718 -0.0012 0.2221 -0.0364 0.0031 0.1702 -0.0276 0.0000 0.0000 0.0000 -0.4512 0.1491 0.0000 0.0000 0.0000 0.0000 -0.4580 0.1287 0.0919 -0.0617 0.0000 0.0477 0.0252 0.0000 0.0000 -0.0774 -0.1016 187. (0.00074) RY*( 5) C 7 s( 1.74%)p11.46( 19.98%)d38.21( 66.60%) f 6.70( 11.68%) 0.0000 0.0014 0.1228 0.0486 0.0096 0.1607 -0.0471 -0.0256 -0.4114 0.0424 0.0000 0.0000 0.0000 0.5550 -0.3104 0.0000 0.0000 0.0000 0.0000 -0.4560 0.2280 0.0338 -0.0243 0.0000 0.0445 -0.0898 0.0000 0.0000 -0.2660 0.1897 188. (0.00029) RY*( 6) C 7 s( 0.00%)p 1.00( 0.44%)d99.99( 97.07%) f 5.65( 2.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 -0.0019 0.0659 0.0000 0.0000 -0.0223 -0.2982 0.2916 0.8923 0.0000 0.0000 0.0000 0.0000 0.0041 0.0000 0.0000 0.0869 -0.1317 0.0000 0.0000 189. (0.00025) RY*( 7) C 7 s( 40.73%)p 0.28( 11.20%)d 1.14( 46.45%) f 0.04( 1.61%) 0.0000 -0.0065 0.6248 0.1300 0.0202 -0.2357 -0.2133 0.0029 -0.0934 -0.0426 0.0000 0.0000 0.0000 0.2786 0.0858 0.0000 0.0000 0.0000 0.0000 0.4165 0.0015 -0.4453 0.0882 0.0000 -0.1005 -0.0526 0.0000 0.0000 0.0565 0.0091 190. (0.00014) RY*( 8) C 7 s( 0.65%)p99.99( 75.66%)d 7.91( 5.16%) f28.42( 18.53%) 0.0000 -0.0016 -0.0448 0.0672 -0.0101 -0.1083 -0.2377 0.0182 0.2362 0.7951 0.0000 0.0000 0.0000 -0.1456 -0.1274 0.0000 0.0000 0.0000 0.0000 0.0446 -0.0387 -0.1019 0.0163 0.0000 0.0364 -0.1237 0.0000 0.0000 -0.3469 0.2198 191. (0.00007) RY*( 9) C 7 s( 0.69%)p44.75( 30.75%)d92.71( 63.72%) f 7.04( 4.84%) 192. (0.00003) RY*(10) C 7 s( 0.80%)p 5.76( 4.60%)d99.99( 83.66%) f13.71( 10.94%) 193. (0.00004) RY*(11) C 7 s( 29.17%)p 0.34( 10.05%)d 0.41( 12.08%) f 1.67( 48.70%) 194. (0.00003) RY*(12) C 7 s( 41.16%)p 0.23( 9.59%)d 0.41( 17.04%) f 0.78( 32.21%) 195. (0.00001) RY*(13) C 7 s( 0.00%)p 1.00( 0.95%)d99.99( 98.76%) f 0.31( 0.29%) 196. (0.00001) RY*(14) C 7 s( 6.89%)p 8.71( 60.04%)d 3.95( 27.20%) f 0.85( 5.87%) 197. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.51%) f 0.00( 0.02%) 198. (0.00000) RY*(16) C 7 s( 8.00%)p 1.35( 10.83%)d10.10( 80.80%) f 0.05( 0.37%) 199. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 14.49%)d 5.90( 85.51%) f 0.00( 0.00%) 200. (0.00000) RY*(18) C 7 s( 9.83%)p 0.05( 0.49%)d 9.11( 89.50%) f 0.02( 0.18%) 201. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 0.09%)d 0.16( 0.01%) f99.99( 99.89%) 202. (0.00000) RY*(20) C 7 s( 0.56%)p 2.50( 1.39%)d 5.04( 2.81%) f99.99( 95.25%) 203. (0.00000) RY*(21) C 7 s( 0.13%)p24.43( 3.18%)d59.90( 7.80%) f99.99( 88.89%) 204. (0.00000) RY*(22) C 7 s( 0.00%)p 1.00( 0.59%)d 1.45( 0.85%) f99.99( 98.56%) 205. (0.00000) RY*(23) C 7 s( 0.00%)p 1.00( 0.22%)d 9.71( 2.14%) f99.99( 97.64%) 206. (0.00000) RY*(24) C 7 s( 0.00%)p 1.00( 0.22%)d99.99( 99.77%) f 0.02( 0.01%) 207. (0.00000) RY*(25) C 7 s( 15.01%)p 0.02( 0.23%)d 0.46( 6.83%) f 5.19( 77.92%) 208. (0.00635) RY*( 1) C 8 s( 0.42%)p99.99( 84.29%)d36.36( 15.23%) f 0.14( 0.06%) 0.0000 -0.0088 0.0629 -0.0125 -0.0165 0.5616 -0.0075 0.0188 -0.7256 -0.0172 0.0000 0.0000 0.0000 -0.2622 0.2875 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0154 -0.0066 0.0175 0.0000 -0.0100 0.0114 0.0000 0.0000 -0.0184 0.0032 209. (0.00198) RY*( 2) C 8 s( 2.13%)p44.51( 95.00%)d 1.25( 2.66%) f 0.09( 0.20%) 0.0000 -0.0092 0.1433 0.0270 0.0141 0.7226 -0.1017 0.0211 0.6400 -0.0856 0.0000 0.0000 0.0000 -0.0945 0.0881 0.0000 0.0000 0.0000 0.0000 0.0665 0.0658 0.0319 -0.0141 0.0000 0.0200 -0.0072 0.0000 0.0000 -0.0075 0.0384 210. (0.00124) RY*( 3) C 8 s( 39.82%)p 0.13( 5.07%)d 1.33( 53.14%) f 0.05( 1.97%) 0.0000 0.0045 0.6060 0.1759 -0.0077 0.1280 -0.0327 -0.0097 -0.1798 -0.0276 0.0000 0.0000 0.0000 0.6757 -0.1987 0.0000 0.0000 0.0000 0.0000 0.1627 -0.0835 -0.0168 -0.0402 0.0000 -0.0078 -0.0357 0.0000 0.0000 0.1208 0.0615 211. (0.00113) RY*( 4) C 8 s( 0.00%)p 1.00( 85.30%)d 0.16( 13.63%) f 0.01( 1.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9210 0.0691 0.0000 0.0000 -0.2422 -0.0769 0.2313 -0.1348 0.0000 0.0000 0.0000 0.0000 -0.0265 0.0000 0.0000 0.0152 0.0989 0.0000 0.0000 212. (0.00108) RY*( 5) C 8 s( 9.86%)p 0.99( 9.81%)d 7.72( 76.10%) f 0.43( 4.24%) 0.0000 0.0002 0.3139 0.0031 0.0097 -0.0152 0.2034 0.0029 0.0346 0.2349 0.0000 0.0000 0.0000 0.0065 0.0397 0.0000 0.0000 0.0000 0.0000 -0.7897 0.3587 0.0673 -0.0513 0.0000 0.0605 0.0324 0.0000 0.0000 -0.1294 0.1446 213. (0.00034) RY*( 6) C 8 s( 0.00%)p 1.00( 0.04%)d99.99( 96.92%) f84.66( 3.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 -0.0048 0.0130 0.0000 0.0000 -0.1024 0.6525 0.4507 0.5743 0.0000 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 -0.1671 0.0495 0.0000 0.0000 214. (0.00031) RY*( 7) C 8 s( 43.29%)p 0.26( 11.31%)d 1.02( 44.04%) f 0.03( 1.36%) 0.0000 -0.0022 0.6544 0.0685 0.0003 -0.3036 -0.1303 -0.0279 0.0542 -0.0159 0.0000 0.0000 0.0000 -0.5667 0.0804 0.0000 0.0000 0.0000 0.0000 0.2531 0.0948 -0.1991 -0.0092 0.0000 -0.0950 0.0672 0.0000 0.0000 -0.0102 -0.0019 215. (0.00018) RY*( 8) C 8 s( 1.27%)p33.13( 42.02%)d19.75( 25.05%) f24.96( 31.65%) 0.0000 0.0038 0.0958 0.0591 0.0054 0.0241 0.4856 0.0014 0.0659 0.4236 0.0000 0.0000 0.0000 -0.1318 0.0669 0.0000 0.0000 0.0000 0.0000 0.1067 -0.1960 0.3938 -0.1543 0.0000 -0.0724 -0.1110 0.0000 0.0000 0.4362 -0.3298 216. (0.00015) RY*( 9) C 8 s( 6.25%)p 2.57( 16.09%)d11.00( 68.77%) f 1.42( 8.88%) 0.0000 -0.0124 -0.1369 0.2088 -0.0071 0.0896 0.1667 0.0166 0.0558 0.3488 0.0000 0.0000 0.0000 0.0850 0.0807 0.0000 0.0000 0.0000 0.0000 -0.0391 -0.0009 -0.8099 0.1287 0.0000 -0.2400 -0.0396 0.0000 0.0000 0.1515 -0.0820 217. (0.00010) RY*(10) C 8 s( 0.00%)p 1.00( 18.77%)d 4.02( 75.41%) f 0.31( 5.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 -0.3472 0.2590 0.0000 0.0000 -0.4325 -0.0859 0.5619 -0.4939 0.0000 0.0000 0.0000 0.0000 0.1081 0.0000 0.0000 -0.2157 0.0017 0.0000 0.0000 218. (0.00007) RY*(11) C 8 s( 5.25%)p 9.11( 47.85%)d 7.92( 41.60%) f 1.01( 5.30%) 219. (0.00004) RY*(12) C 8 s( 1.38%)p 2.12( 2.94%)d63.87( 88.32%) f 5.33( 7.36%) 220. (0.00004) RY*(13) C 8 s( 23.74%)p 0.95( 22.57%)d 0.57( 13.50%) f 1.69( 40.20%) 221. (0.00004) RY*(14) C 8 s( 35.40%)p 0.35( 12.51%)d 0.34( 12.10%) f 1.13( 40.00%) 222. (0.00001) RY*(15) C 8 s( 2.48%)p16.89( 41.91%)d21.90( 54.34%) f 0.51( 1.27%) 223. (0.00001) RY*(16) C 8 s( 0.00%)p 1.00( 10.80%)d 8.26( 89.17%) f 0.00( 0.03%) 224. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 76.80%)d 0.30( 23.19%) f 0.00( 0.01%) 225. (0.00000) RY*(18) C 8 s( 10.91%)p 0.01( 0.14%)d 8.09( 88.30%) f 0.06( 0.64%) 226. (0.00000) RY*(19) C 8 s( 0.00%)p 1.00( 0.54%)d 1.48( 0.79%) f99.99( 98.67%) 227. (0.00000) RY*(20) C 8 s( 0.09%)p44.89( 4.03%)d68.33( 6.14%) f99.99( 89.74%) 228. (0.00000) RY*(21) C 8 s( 0.86%)p 4.63( 3.97%)d 7.76( 6.65%) f99.99( 88.52%) 229. (0.00000) RY*(22) C 8 s( 0.00%)p 1.00( 1.28%)d 4.79( 6.16%) f72.07( 92.56%) 230. (0.00000) RY*(23) C 8 s( 0.00%)p 1.00( 0.82%)d 0.48( 0.40%) f99.99( 98.78%) 231. (0.00000) RY*(24) C 8 s( 16.88%)p 0.04( 0.70%)d 0.23( 3.87%) f 4.65( 78.55%) 232. (0.00000) RY*(25) C 8 s( 0.00%)p 1.00( 5.70%)d16.54( 94.30%) f 0.00( 0.00%) 233. (0.00129) RY*( 1) H 9 s( 96.12%)p 0.01( 1.26%)d 0.03( 2.62%) -0.0007 0.9804 0.0041 -0.0529 -0.0757 0.0431 -0.0468 0.0000 0.0000 0.0909 0.0000 0.0000 0.0928 -0.0968 234. (0.00031) RY*( 2) H 9 s( 72.07%)p 0.24( 17.25%)d 0.15( 10.68%) -0.0076 -0.0226 0.8486 0.0671 -0.3762 -0.0556 0.1528 0.0000 0.0000 -0.2431 0.0000 0.0000 0.0515 -0.2122 235. (0.00014) RY*( 3) H 9 s( 0.00%)p 1.00( 66.80%)d 0.50( 33.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3127 0.7551 0.0000 -0.4481 0.3622 0.0000 0.0000 236. (0.00010) RY*( 4) H 9 s( 2.07%)p38.47( 79.57%)d 8.88( 18.36%) 0.0054 0.0775 0.1210 0.0307 0.6106 0.1486 0.6324 0.0000 0.0000 0.0017 0.0000 0.0000 -0.3371 -0.2645 237. (0.00007) RY*( 5) H 9 s( 1.33%)p14.39( 19.15%)d59.75( 79.52%) 238. (0.00004) RY*( 6) H 9 s( 11.57%)p 0.79( 9.13%)d 6.86( 79.30%) 239. (0.00002) RY*( 7) H 9 s( 9.44%)p 8.54( 80.56%)d 1.06( 10.00%) 240. (0.00000) RY*( 8) H 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 241. (0.00001) RY*( 9) H 9 s( 5.49%)p 0.22( 1.22%)d16.98( 93.28%) 242. (0.00001) RY*(10) H 9 s( 0.00%)p 1.00( 23.23%)d 3.30( 76.77%) 243. (0.00001) RY*(11) H 9 s( 0.00%)p 1.00( 9.96%)d 9.04( 90.04%) 244. (0.00001) RY*(12) H 9 s( 0.60%)p99.99( 96.83%)d 4.26( 2.57%) 245. (0.00001) RY*(13) H 9 s( 1.37%)p69.43( 94.98%)d 2.67( 3.65%) 246. (0.00068) RY*( 1) H 10 s( 92.62%)p 0.03( 2.59%)d 0.05( 4.79%) -0.0042 0.9623 0.0108 0.1394 -0.0351 0.0527 -0.0501 0.0000 0.0000 0.0945 0.0000 0.0000 0.1404 0.1386 247. (0.00028) RY*( 2) H 10 s( 69.23%)p 0.23( 16.16%)d 0.21( 14.61%) -0.0072 -0.0232 0.8317 0.1138 -0.3799 0.0460 -0.0477 0.0000 0.0000 0.1033 0.0000 0.0000 0.1250 -0.3461 248. (0.00017) RY*( 3) H 10 s( 0.00%)p 1.00( 68.86%)d 0.45( 31.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1254 0.8203 0.0000 -0.5335 -0.1636 0.0000 0.0000 249. (0.00012) RY*( 4) H 10 s( 0.61%)p99.99( 92.06%)d11.95( 7.33%) -0.0009 -0.0412 0.0666 -0.0011 0.2882 0.0392 -0.9143 0.0000 0.0000 0.2309 0.0000 0.0000 -0.1412 -0.0048 250. (0.00006) RY*( 5) H 10 s( 0.00%)p 1.00( 7.56%)d12.24( 92.44%) 251. (0.00004) RY*( 6) H 10 s( 24.84%)p 0.83( 20.68%)d 2.19( 54.48%) 252. (0.00000) RY*( 7) H 10 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 253. (0.00001) RY*( 8) H 10 s( 3.20%)p20.55( 65.66%)d 9.74( 31.14%) 254. (0.00001) RY*( 9) H 10 s( 0.55%)p99.99( 99.27%)d 0.34( 0.19%) 255. (0.00000) RY*(10) H 10 s( 0.00%)p 1.00( 29.73%)d 2.36( 70.27%) 256. (0.00001) RY*(11) H 10 s( 0.00%)p 1.00( 1.91%)d51.43( 98.09%) 257. (0.00000) RY*(12) H 10 s( 3.84%)p 0.42( 1.62%)d24.62( 94.54%) 258. (0.00000) RY*(13) H 10 s( 5.18%)p18.20( 94.35%)d 0.09( 0.47%) 259. (0.00062) RY*( 1) H 11 s( 91.81%)p 0.04( 3.45%)d 0.05( 4.75%) -0.0049 0.9579 0.0204 0.0366 -0.0207 0.1607 -0.0830 0.0000 0.0000 0.0782 0.0000 0.0000 -0.1630 0.1216 260. (0.00025) RY*( 2) H 11 s( 68.56%)p 0.22( 15.17%)d 0.24( 16.27%) -0.0070 -0.0529 0.8263 0.0259 -0.0738 0.1057 -0.3666 0.0000 0.0000 0.0626 0.0000 0.0000 -0.1474 -0.3702 261. (0.00017) RY*( 3) H 11 s( 0.00%)p 1.00( 69.79%)d 0.43( 30.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1339 0.8246 0.0000 -0.1192 -0.5366 0.0000 0.0000 262. (0.00010) RY*( 4) H 11 s( 0.02%)p99.99( 98.04%)d99.99( 1.94%) -0.0002 -0.0030 0.0132 0.0250 -0.9641 -0.0022 0.2243 0.0000 0.0000 0.1274 0.0000 0.0000 0.0567 0.0000 263. (0.00006) RY*( 5) H 11 s( 0.02%)p99.99( 2.51%)d99.99( 97.47%) 264. (0.00004) RY*( 6) H 11 s( 26.96%)p 0.77( 20.64%)d 1.94( 52.40%) 265. (0.00000) RY*( 7) H 11 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 266. (0.00000) RY*( 8) H 11 s( 0.21%)p99.99( 99.22%)d 2.66( 0.57%) 267. (0.00000) RY*( 9) H 11 s( 5.39%)p17.52( 94.38%)d 0.04( 0.23%) 268. (0.00001) RY*(10) H 11 s( 0.00%)p 1.00( 1.00%)d98.58( 99.00%) 269. (0.00000) RY*(11) H 11 s( 0.00%)p 1.00( 29.75%)d 2.36( 70.25%) 270. (0.00000) RY*(12) H 11 s( 3.91%)p 0.47( 1.84%)d24.13( 94.25%) 271. (0.00001) RY*(13) H 11 s( 3.20%)p20.19( 64.69%)d10.02( 32.10%) 272. (0.00069) RY*( 1) H 12 s( 92.78%)p 0.03( 2.59%)d 0.05( 4.63%) -0.0041 0.9632 0.0107 -0.1029 0.0140 0.1060 -0.0625 0.0000 0.0000 -0.1668 0.0000 0.0000 0.0149 0.1351 273. (0.00027) RY*( 2) H 12 s( 69.25%)p 0.23( 15.73%)d 0.22( 15.02%) -0.0072 -0.0253 0.8318 -0.0959 0.3209 0.0835 -0.1953 0.0000 0.0000 -0.1630 0.0000 0.0000 0.0203 -0.3510 274. (0.00018) RY*( 3) H 12 s( 0.00%)p 1.00( 68.86%)d 0.45( 31.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0988 0.8239 0.0000 0.4093 -0.3793 0.0000 0.0000 275. (0.00012) RY*( 4) H 12 s( 0.27%)p99.99( 90.71%)d33.37( 9.02%) -0.0007 -0.0340 0.0393 0.0412 -0.6184 0.0467 -0.7217 0.0000 0.0000 -0.0477 0.0000 0.0000 -0.2898 -0.0627 276. (0.00006) RY*( 5) H 12 s( 0.01%)p99.99( 8.83%)d99.99( 91.16%) 277. (0.00004) RY*( 6) H 12 s( 25.29%)p 0.84( 21.37%)d 2.11( 53.34%) 278. (0.00000) RY*( 7) H 12 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 279. (0.00001) RY*( 8) H 12 s( 3.08%)p21.23( 65.38%)d10.24( 31.54%) 280. (0.00000) RY*( 9) H 12 s( 4.05%)p 0.38( 1.55%)d23.31( 94.40%) 281. (0.00000) RY*(10) H 12 s( 0.00%)p 1.00( 19.92%)d 4.02( 80.08%) 282. (0.00001) RY*(11) H 12 s( 0.00%)p 1.00( 11.53%)d 7.67( 88.47%) 283. (0.00000) RY*(12) H 12 s( 2.43%)p39.93( 97.14%)d 0.18( 0.43%) 284. (0.00000) RY*(13) H 12 s( 2.90%)p33.38( 96.65%)d 0.16( 0.46%) 285. (0.00082) RY*( 1) H 13 s( 94.06%)p 0.02( 1.84%)d 0.04( 4.09%) 0.0019 0.9698 0.0096 0.1131 0.0306 0.0302 -0.0617 0.0000 0.0000 -0.1419 0.0000 0.0000 -0.0279 -0.1414 286. (0.00027) RY*( 2) H 13 s( 74.40%)p 0.19( 14.19%)d 0.15( 11.41%) -0.0056 -0.0445 0.8614 -0.0445 0.3670 -0.0398 -0.0607 0.0000 0.0000 0.0691 0.0000 0.0000 0.1647 -0.2867 287. (0.00018) RY*( 3) H 13 s( 0.00%)p 1.00( 71.34%)d 0.40( 28.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2931 0.7921 0.0000 0.5052 0.1773 0.0000 0.0000 288. (0.00013) RY*( 4) H 13 s( 7.23%)p10.33( 74.73%)d 2.49( 18.03%) 0.0028 0.0771 0.2576 0.0068 -0.3700 0.0501 0.7797 0.0000 0.0000 0.2389 0.0000 0.0000 -0.3499 -0.0280 289. (0.00007) RY*( 5) H 13 s( 3.44%)p 3.99( 13.72%)d24.07( 82.84%) 290. (0.00004) RY*( 6) H 13 s( 14.25%)p 2.85( 40.62%)d 3.17( 45.13%) 291. (0.00002) RY*( 7) H 13 s( 0.00%)p 1.00( 6.32%)d14.83( 93.68%) 292. (0.00002) RY*( 8) H 13 s( 2.06%)p28.31( 58.29%)d19.26( 39.65%) 293. (0.00001) RY*( 9) H 13 s( 0.32%)p99.99( 98.82%)d 2.69( 0.86%) 294. (0.00000) RY*(10) H 13 s( 0.00%)p 1.00( 29.01%)d 2.45( 70.99%) 295. (0.00000) RY*(11) H 13 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 296. (0.00001) RY*(12) H 13 s( 2.39%)p 1.69( 4.03%)d39.21( 93.58%) 297. (0.00001) RY*(13) H 13 s( 1.91%)p49.09( 93.70%)d 2.30( 4.39%) 298. (0.00305) RY*( 1) O 14 s( 0.01%)p 1.00( 97.71%)d 0.02( 2.28%) f 0.00( 0.01%) 0.0000 -0.0010 0.0072 -0.0037 0.0071 -0.6825 0.0114 0.0118 -0.7136 0.0411 0.0000 0.0000 0.0000 0.0115 0.0108 0.0000 0.0000 0.0000 0.0000 0.0720 0.1314 0.0070 -0.0015 0.0000 0.0041 0.0002 0.0000 0.0000 -0.0090 -0.0023 299. (0.00067) RY*( 2) O 14 s( 0.00%)p 1.00( 91.12%)d 0.09( 8.58%) f 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.9542 -0.0243 0.0000 0.0000 0.2188 -0.1718 0.0324 0.0859 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0327 -0.0418 0.0000 0.0000 300. (0.00026) RY*( 3) O 14 s( 48.85%)p 0.52( 25.41%)d 0.51( 24.92%) f 0.02( 0.82%) 0.0000 0.0135 0.6981 -0.0312 0.0212 0.3436 -0.1423 -0.0267 -0.3159 0.1220 0.0000 0.0000 0.0000 0.0512 0.1277 0.0000 0.0000 0.0000 0.0000 0.1649 -0.1202 0.4309 -0.0544 0.0000 0.0235 -0.0547 0.0000 0.0000 0.0378 0.0570 301. (0.00019) RY*( 4) O 14 s( 1.65%)p10.02( 16.52%)d48.53( 80.08%) f 1.06( 1.75%) 0.0000 -0.0055 0.1194 0.0471 -0.0302 -0.2705 -0.0760 -0.0279 0.2856 -0.0551 0.0000 0.0000 0.0000 0.2156 -0.1261 0.0000 0.0000 0.0000 0.0000 0.8038 -0.2646 -0.1485 -0.0140 0.0000 -0.0543 -0.0278 0.0000 0.0000 0.1042 -0.0541 302. (0.00016) RY*( 5) O 14 s( 8.27%)p 2.41( 19.94%)d 8.26( 68.32%) f 0.42( 3.46%) 0.0000 -0.0264 0.2526 -0.1350 -0.0417 -0.3146 -0.0612 0.0445 0.2883 0.0992 0.0000 0.0000 0.0000 -0.8084 0.0269 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0521 0.0915 -0.1329 0.0000 -0.0249 -0.0160 0.0000 0.0000 -0.1153 -0.1430 303. (0.00007) RY*( 6) O 14 s( 0.00%)p 1.00( 2.64%)d35.27( 92.95%) f 1.68( 4.42%) 304. (0.00005) RY*( 7) O 14 s( 55.35%)p 0.39( 21.60%)d 0.33( 18.45%) f 0.08( 4.60%) 305. (0.00003) RY*( 8) O 14 s( 4.21%)p 9.29( 39.07%)d12.63( 53.10%) f 0.86( 3.62%) 306. (0.00000) RY*( 9) O 14 s( 64.53%)p 0.19( 12.54%)d 0.35( 22.83%) f 0.00( 0.10%) 307. (0.00000) RY*(10) O 14 s( 2.95%)p 0.31( 0.90%)d32.55( 96.07%) f 0.02( 0.07%) 308. (0.00000) RY*(11) O 14 s( 0.00%)p 1.00( 3.88%)d24.49( 94.98%) f 0.29( 1.14%) 309. (0.00000) RY*(12) O 14 s( 0.00%)p 1.00( 2.32%)d42.09( 97.63%) f 0.02( 0.05%) 310. (0.00000) RY*(13) O 14 s( 9.30%)p 6.98( 64.92%)d 2.75( 25.55%) f 0.02( 0.22%) 311. (0.00000) RY*(14) O 14 s( 0.00%)p 1.00( 1.52%)d64.68( 98.23%) f 0.16( 0.25%) 312. (0.00000) RY*(15) O 14 s( 0.22%)p99.99( 97.16%)d11.60( 2.55%) f 0.33( 0.07%) 313. (0.00000) RY*(16) O 14 s( 0.78%)p 4.26( 3.32%)d99.99( 95.69%) f 0.27( 0.21%) 314. (0.00000) RY*(17) O 14 s( 0.00%)p 1.00( 98.63%)d 0.01( 1.30%) f 0.00( 0.07%) 315. (0.00000) RY*(18) O 14 s( 0.95%)p 0.19( 0.18%)d99.99( 98.87%) f 0.00( 0.00%) 316. (0.00000) RY*(19) O 14 s( 0.00%)p 1.00( 0.04%)d 3.22( 0.14%) f99.99( 99.81%) 317. (0.00000) RY*(20) O 14 s( 0.42%)p 0.88( 0.37%)d 4.13( 1.75%) f99.99( 97.45%) 318. (0.00000) RY*(21) O 14 s( 0.25%)p 0.73( 0.18%)d 9.46( 2.36%) f99.99( 97.21%) 319. (0.00000) RY*(22) O 14 s( 0.00%)p 1.00( 0.06%)d89.39( 5.55%) f99.99( 94.39%) 320. (0.00000) RY*(23) O 14 s( 0.00%)p 1.00( 0.23%)d 0.97( 0.23%) f99.99( 99.54%) 321. (0.00000) RY*(24) O 14 s( 0.32%)p 0.26( 0.08%)d 7.88( 2.51%) f99.99( 97.08%) 322. (0.00000) RY*(25) O 14 s( 2.04%)p 0.45( 0.91%)d 1.86( 3.79%) f45.75( 93.26%) 323. (0.00126) RY*( 1) H 15 s( 96.84%)p 0.02( 1.50%)d 0.02( 1.66%) 0.0020 0.9841 0.0019 -0.0574 -0.0822 0.0590 0.0386 0.0000 0.0000 -0.1073 0.0000 0.0000 0.0712 0.0029 324. (0.00024) RY*( 2) H 15 s( 41.49%)p 1.35( 56.19%)d 0.06( 2.32%) -0.0004 -0.0267 0.6436 0.2290 -0.7100 -0.0736 0.0039 0.0000 0.0000 0.1367 0.0000 0.0000 -0.0155 -0.0655 325. (0.00013) RY*( 3) H 15 s( 0.00%)p 1.00( 14.52%)d 5.89( 85.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3731 0.0770 0.0000 0.2604 0.8871 0.0000 0.0000 326. (0.00012) RY*( 4) H 15 s( 30.61%)p 1.12( 34.18%)d 1.15( 35.21%) -0.0103 -0.0298 0.5524 -0.3747 0.3215 -0.2687 -0.1607 0.0000 0.0000 -0.5540 0.0000 0.0000 -0.0511 -0.2065 327. (0.00007) RY*( 5) H 15 s( 18.84%)p 1.84( 34.76%)d 2.46( 46.40%) 328. (0.00003) RY*( 6) H 15 s( 0.76%)p99.99( 88.00%)d14.76( 11.24%) 329. (0.00000) RY*( 7) H 15 s( 0.00%)p 1.00( 84.96%)d 0.18( 15.04%) 330. (0.00000) RY*( 8) H 15 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 331. (0.00000) RY*( 9) H 15 s( 7.29%)p12.63( 92.16%)d 0.08( 0.55%) 332. (0.00001) RY*(10) H 15 s( 0.00%)p 1.00( 1.03%)d95.94( 98.97%) 333. (0.00000) RY*(11) H 15 s( 0.10%)p99.99( 80.99%)d99.99( 18.91%) 334. (0.00000) RY*(12) H 15 s( 2.01%)p 1.80( 3.61%)d46.97( 94.38%) 335. (0.00000) RY*(13) H 15 s( 2.14%)p 3.99( 8.54%)d41.68( 89.31%) 336. (0.00062) RY*( 1) H 16 s( 80.50%)p 0.20( 16.12%)d 0.04( 3.38%) 0.0033 0.8972 0.0078 0.0401 -0.3383 -0.0926 -0.0335 0.0693 0.1751 0.0762 -0.1480 -0.0740 -0.0170 -0.0183 337. (0.00022) RY*( 2) H 16 s( 32.23%)p 1.42( 45.80%)d 0.68( 21.97%) -0.0050 -0.2739 0.4973 -0.1198 -0.6052 0.1715 -0.1960 -0.0015 0.0979 0.3392 -0.0274 -0.1087 -0.0961 0.2878 338. (0.00016) RY*( 3) H 16 s( 28.93%)p 1.27( 36.82%)d 1.18( 34.24%) -0.0027 0.2124 0.4942 0.0032 0.3645 0.1758 0.4135 -0.0265 0.1810 0.1658 0.3483 0.3422 0.1331 0.2426 339. (0.00013) RY*( 4) H 16 s( 40.36%)p 0.69( 28.00%)d 0.78( 31.64%) -0.0081 0.1234 0.6231 -0.1504 0.2583 -0.0924 -0.3299 -0.1980 -0.1847 -0.3996 -0.0502 -0.3139 0.0100 -0.2357 340. (0.00006) RY*( 5) H 16 s( 0.33%)p99.99( 49.21%)d99.99( 50.47%) 341. (0.00004) RY*( 6) H 16 s( 4.18%)p12.63( 52.83%)d10.27( 42.98%) 342. (0.00000) RY*( 7) H 16 s( 3.01%)p30.98( 93.10%)d 1.30( 3.90%) 343. (0.00001) RY*( 8) H 16 s( 1.15%)p83.98( 96.94%)d 1.65( 1.90%) 344. (0.00001) RY*( 9) H 16 s( 0.44%)p21.51( 9.56%)d99.99( 89.99%) 345. (0.00000) RY*(10) H 16 s( 1.03%)p31.66( 32.61%)d64.42( 66.36%) 346. (0.00000) RY*(11) H 16 s( 3.09%)p22.17( 68.54%)d 9.18( 28.37%) 347. (0.00000) RY*(12) H 16 s( 4.52%)p12.81( 57.88%)d 8.32( 37.60%) 348. (0.00000) RY*(13) H 16 s( 0.31%)p40.88( 12.52%)d99.99( 87.17%) 349. (0.00062) RY*( 1) H 17 s( 80.50%)p 0.20( 16.12%)d 0.04( 3.38%) 0.0033 0.8972 0.0078 0.0401 -0.3383 -0.0926 -0.0335 -0.0693 -0.1751 0.0762 0.1480 0.0740 -0.0170 -0.0183 350. (0.00022) RY*( 2) H 17 s( 32.23%)p 1.42( 45.80%)d 0.68( 21.97%) -0.0050 -0.2739 0.4973 -0.1198 -0.6052 0.1715 -0.1960 0.0015 -0.0979 0.3392 0.0274 0.1087 -0.0961 0.2878 351. (0.00016) RY*( 3) H 17 s( 28.93%)p 1.27( 36.82%)d 1.18( 34.24%) -0.0027 0.2124 0.4942 0.0032 0.3645 0.1758 0.4135 0.0265 -0.1810 0.1658 -0.3483 -0.3422 0.1331 0.2426 352. (0.00013) RY*( 4) H 17 s( 40.36%)p 0.69( 28.00%)d 0.78( 31.64%) -0.0081 0.1234 0.6231 -0.1504 0.2583 -0.0924 -0.3299 0.1980 0.1847 -0.3996 0.0502 0.3139 0.0100 -0.2357 353. (0.00006) RY*( 5) H 17 s( 0.33%)p99.99( 49.21%)d99.99( 50.47%) 354. (0.00004) RY*( 6) H 17 s( 4.18%)p12.63( 52.83%)d10.27( 42.98%) 355. (0.00000) RY*( 7) H 17 s( 3.01%)p30.98( 93.10%)d 1.30( 3.90%) 356. (0.00001) RY*( 8) H 17 s( 1.15%)p83.98( 96.94%)d 1.65( 1.90%) 357. (0.00001) RY*( 9) H 17 s( 0.44%)p21.51( 9.56%)d99.99( 89.99%) 358. (0.00000) RY*(10) H 17 s( 1.03%)p31.66( 32.61%)d64.42( 66.36%) 359. (0.00000) RY*(11) H 17 s( 3.09%)p22.17( 68.54%)d 9.18( 28.37%) 360. (0.00000) RY*(12) H 17 s( 4.52%)p12.81( 57.88%)d 8.32( 37.60%) 361. (0.00000) RY*(13) H 17 s( 0.31%)p40.88( 12.52%)d99.99( 87.17%) 362. (0.05658) BD*( 1) C 1 - C 2 ( 48.01%) 0.6929* C 1 s( 28.23%)p 2.54( 71.71%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 0.5313 -0.0055 -0.0018 -0.8025 0.0029 0.0062 -0.2703 -0.0090 0.0044 0.0000 0.0000 0.0000 0.0139 0.0018 0.0000 0.0000 0.0000 0.0000 0.0140 -0.0024 -0.0080 0.0068 0.0000 0.0033 -0.0035 0.0000 0.0000 -0.0016 -0.0058 ( 51.99%) -0.7210* C 2 s( 33.70%)p 1.97( 66.25%)d 0.00( 0.04%) f 0.00( 0.01%) -0.0002 0.5805 0.0100 0.0018 0.7681 0.0123 -0.0094 0.2686 -0.0115 0.0002 0.0000 0.0000 0.0000 0.0063 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0164 -0.0004 -0.0023 0.0086 0.0000 -0.0039 -0.0010 0.0000 0.0000 0.0066 0.0037 363. (0.00401) BD*( 1) C 1 - H 15 ( 38.42%) 0.6199* C 1 s( 24.72%)p 3.04( 75.23%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0001 -0.4972 -0.0007 -0.0015 -0.0372 0.0078 -0.0020 -0.8665 -0.0058 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0186 -0.0005 0.0097 -0.0030 0.0000 -0.0056 0.0048 0.0000 0.0000 0.0027 0.0050 ( 61.58%) -0.7847* H 15 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0009 -0.0005 0.0018 -0.0032 0.0256 0.0016 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0131 0.0069 364. (0.00524) BD*( 1) C 1 - H 16 ( 39.18%) 0.6259* C 1 s( 23.50%)p 3.25( 76.44%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0002 -0.4848 -0.0014 0.0000 -0.4206 0.0083 -0.0002 0.2962 0.0074 -0.0017 -0.7069 0.0020 -0.0020 0.0078 0.0014 -0.0118 0.0030 0.0132 0.0009 0.0007 0.0011 -0.0108 0.0017 0.0010 -0.0044 0.0033 -0.0004 -0.0009 0.0010 0.0051 ( 60.82%) -0.7799* H 16 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0006 -0.0005 0.0130 0.0010 -0.0088 0.0041 0.0200 0.0006 0.0041 -0.0094 0.0055 -0.0025 -0.0060 365. (0.00524) BD*( 1) C 1 - H 17 ( 39.18%) 0.6259* C 1 s( 23.50%)p 3.25( 76.44%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0002 -0.4848 -0.0014 0.0000 -0.4206 0.0083 -0.0002 0.2962 0.0074 -0.0017 0.7069 -0.0020 0.0020 0.0078 0.0014 0.0118 -0.0030 -0.0132 -0.0009 0.0007 0.0011 -0.0108 0.0017 -0.0010 -0.0044 0.0033 0.0004 0.0009 0.0010 0.0051 ( 60.82%) -0.7799* H 17 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0006 -0.0005 0.0130 0.0010 -0.0088 0.0041 -0.0200 -0.0006 0.0041 0.0094 -0.0055 -0.0025 -0.0060 366. (0.07307) BD*( 1) C 2 - C 3 ( 52.33%) 0.7234* C 2 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.04%) f 0.00( 0.00%) -0.0002 -0.5856 -0.0207 -0.0005 0.1656 0.0005 -0.0012 0.7928 0.0093 -0.0081 0.0000 0.0000 0.0000 -0.0049 0.0048 0.0000 0.0000 0.0000 0.0000 0.0151 -0.0055 0.0032 -0.0108 0.0000 -0.0003 -0.0034 0.0000 0.0000 -0.0025 -0.0052 ( 47.67%) -0.6904* C 3 s( 30.05%)p 2.33( 69.89%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0002 -0.5481 -0.0096 0.0011 -0.1750 -0.0080 0.0002 -0.8172 -0.0187 0.0048 0.0000 0.0000 0.0000 -0.0071 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0128 0.0138 -0.0020 0.0063 0.0000 0.0023 0.0115 0.0000 0.0000 0.0026 0.0049 367. (0.01009) BD*( 1) C 2 - O 14 ( 65.46%) 0.8091* C 2 s( 31.96%)p 2.13( 67.98%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.5638 -0.0417 -0.0050 -0.6171 0.0296 0.0010 0.5446 -0.0392 0.0044 0.0000 0.0000 0.0000 -0.0162 0.0096 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0008 -0.0076 0.0069 0.0000 0.0040 -0.0037 0.0000 0.0000 0.0048 0.0047 ( 34.54%) -0.5877* O 14 s( 42.93%)p 1.32( 56.51%)d 0.01( 0.54%) f 0.00( 0.03%) 0.0000 0.6552 -0.0045 0.0001 0.5606 -0.0219 -0.0018 -0.5000 0.0169 0.0029 0.0000 0.0000 0.0000 -0.0648 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0065 0.0009 -0.0340 -0.0022 0.0000 -0.0066 0.0060 0.0000 0.0000 -0.0083 -0.0108 368. (0.11220) BD*( 2) C 2 - O 14 ( 67.22%) 0.8199* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.16%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0170 0.0171 0.0000 0.0000 -0.0297 -0.0098 0.0239 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0020 0.0053 0.0000 0.0000 ( 32.78%) -0.5725* O 14 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.42%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0064 -0.0018 0.0000 0.0000 0.0480 -0.0004 -0.0434 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0013 -0.0113 0.0000 0.0000 369. (0.02230) BD*( 1) C 3 - C 4 ( 49.37%) 0.7026* C 3 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0001 -0.5935 0.0104 0.0003 -0.6070 0.0147 0.0021 0.5275 0.0039 -0.0001 0.0000 0.0000 0.0000 0.0122 0.0163 0.0000 0.0000 0.0000 0.0000 0.0024 0.0002 0.0049 0.0088 0.0000 0.0083 -0.0076 0.0000 0.0000 0.0015 0.0057 ( 50.63%) -0.7116* C 4 s( 35.89%)p 1.78( 64.03%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0000 -0.5991 -0.0011 -0.0042 0.5636 0.0028 -0.0004 -0.5677 0.0169 0.0023 0.0000 0.0000 0.0000 0.0118 0.0145 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.0017 0.0109 0.0090 0.0000 -0.0079 0.0071 0.0000 0.0000 -0.0065 -0.0032 370. (0.36616) BD*( 2) C 3 - C 4 ( 47.58%) 0.6898* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0030 -0.0082 0.0000 0.0000 -0.0060 -0.0044 0.0016 0.0096 0.0000 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 0.0006 -0.0018 0.0000 0.0000 ( 52.42%) -0.7240* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0033 -0.0086 0.0000 0.0000 0.0108 0.0105 -0.0014 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0141 0.0000 0.0000 0.0008 -0.0014 0.0000 0.0000 371. (0.02222) BD*( 1) C 3 - C 8 ( 49.00%) 0.7000* C 3 s( 34.70%)p 1.88( 65.23%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0001 -0.5891 0.0059 -0.0009 0.7743 -0.0119 -0.0016 0.2290 0.0091 0.0010 0.0000 0.0000 0.0000 -0.0123 -0.0108 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.0120 0.0040 0.0094 0.0000 -0.0106 -0.0029 0.0000 0.0000 0.0055 0.0027 ( 51.00%) -0.7141* C 8 s( 35.33%)p 1.83( 64.59%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0001 -0.5944 -0.0001 -0.0042 -0.7604 0.0027 0.0011 -0.2597 0.0180 0.0023 0.0000 0.0000 0.0000 -0.0010 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0126 0.0109 0.0090 0.0000 0.0100 0.0026 0.0000 0.0000 -0.0014 -0.0073 372. (0.01497) BD*( 1) C 4 - C 5 ( 49.72%) 0.7051* C 4 s( 36.10%)p 1.77( 63.81%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 -0.6006 0.0154 -0.0020 0.1517 0.0255 -0.0020 0.7836 -0.0211 -0.0044 0.0000 0.0000 0.0000 -0.0153 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0061 0.0140 0.0134 0.0076 0.0000 -0.0023 -0.0096 0.0000 0.0000 -0.0021 -0.0079 ( 50.28%) -0.7091* C 5 s( 35.97%)p 1.78( 63.94%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0000 -0.5997 0.0092 -0.0026 -0.2049 0.0334 0.0010 -0.7721 0.0100 0.0043 0.0000 0.0000 0.0000 0.0020 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0152 0.0140 0.0127 0.0089 0.0000 0.0018 0.0095 0.0000 0.0000 0.0066 0.0033 373. (0.01496) BD*( 1) C 4 - H 13 ( 39.53%) 0.6288* C 4 s( 27.98%)p 2.57( 71.97%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0004 -0.5288 -0.0119 0.0064 -0.8112 -0.0125 0.0010 -0.2478 -0.0095 0.0025 0.0000 0.0000 0.0000 -0.0103 -0.0071 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0120 0.0033 0.0046 0.0000 0.0127 0.0032 0.0000 0.0000 -0.0026 -0.0029 ( 60.47%) -0.7776* H 13 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0011 -0.0010 0.0212 -0.0034 0.0063 -0.0001 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0077 0.0028 374. (0.01534) BD*( 1) C 5 - C 6 ( 49.90%) 0.7064* C 5 s( 35.91%)p 1.78( 64.00%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 -0.5991 0.0094 -0.0017 0.7543 -0.0076 -0.0037 0.2643 -0.0340 -0.0011 0.0000 0.0000 0.0000 0.0003 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0133 0.0129 0.0083 0.0000 -0.0101 -0.0027 0.0000 0.0000 0.0017 0.0074 ( 50.10%) -0.7078* C 6 s( 35.99%)p 1.78( 63.92%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 -0.5998 0.0086 -0.0020 -0.7714 0.0254 0.0035 -0.2074 -0.0237 0.0008 0.0000 0.0000 0.0000 -0.0150 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0120 0.0133 0.0081 0.0000 0.0096 0.0033 0.0000 0.0000 -0.0067 -0.0034 375. (0.31940) BD*( 2) C 5 - C 6 ( 48.93%) 0.6995* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0104 -0.0083 0.0000 0.0000 0.0105 0.0108 -0.0076 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0141 0.0000 0.0000 0.0010 0.0001 0.0000 0.0000 ( 51.07%) -0.7147* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0090 -0.0078 0.0000 0.0000 -0.0059 -0.0085 -0.0131 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0006 0.0008 0.0000 0.0000 376. (0.01456) BD*( 1) C 5 - H 12 ( 39.45%) 0.6281* C 5 s( 28.09%)p 2.56( 71.85%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0004 -0.5297 -0.0156 0.0045 -0.6218 -0.0150 0.0004 0.5757 0.0131 0.0000 0.0000 0.0000 0.0000 0.0152 0.0128 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.0013 0.0027 0.0037 0.0000 0.0101 -0.0092 0.0000 0.0000 0.0022 0.0024 ( 60.55%) -0.7781* H 12 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 0.0004 -0.0013 0.0171 -0.0002 -0.0158 0.0003 0.0000 0.0000 0.0097 0.0000 0.0000 -0.0006 0.0040 377. (0.01575) BD*( 1) C 6 - C 7 ( 49.94%) 0.7067* C 6 s( 35.97%)p 1.78( 63.95%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 -0.5997 0.0084 -0.0021 0.6055 -0.0333 -0.0030 -0.5211 -0.0108 0.0024 0.0000 0.0000 0.0000 0.0145 0.0146 0.0000 0.0000 0.0000 0.0000 0.0075 -0.0008 0.0132 0.0080 0.0000 -0.0071 0.0071 0.0000 0.0000 -0.0017 -0.0074 ( 50.06%) -0.7075* C 7 s( 35.72%)p 1.80( 64.19%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 -0.5975 0.0101 -0.0009 -0.5664 -0.0078 0.0031 0.5655 -0.0342 -0.0030 0.0000 0.0000 0.0000 0.0130 0.0156 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0020 0.0130 0.0085 0.0000 0.0078 -0.0066 0.0000 0.0000 0.0070 0.0033 378. (0.01418) BD*( 1) C 6 - H 11 ( 39.51%) 0.6286* C 6 s( 28.01%)p 2.57( 71.93%)d 0.00( 0.05%) f 0.00( 0.02%) -0.0004 0.5290 0.0142 -0.0043 -0.1884 -0.0042 0.0001 -0.8267 -0.0192 0.0004 0.0000 0.0000 0.0000 0.0069 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.0114 -0.0027 -0.0038 0.0000 0.0030 0.0133 0.0000 0.0000 0.0020 0.0025 ( 60.49%) -0.7778* H 11 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0004 0.0012 0.0052 -0.0002 0.0229 -0.0007 0.0000 0.0000 0.0042 0.0000 0.0000 -0.0087 -0.0042 379. (0.01395) BD*( 1) C 7 - C 8 ( 50.06%) 0.7076* C 7 s( 36.14%)p 1.76( 63.77%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 0.6011 -0.0068 0.0032 0.1495 0.0247 -0.0007 0.7837 -0.0224 -0.0037 0.0000 0.0000 0.0000 0.0133 0.0075 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0135 -0.0115 -0.0094 0.0000 -0.0024 -0.0096 0.0000 0.0000 -0.0020 -0.0073 ( 49.94%) -0.7067* C 8 s( 36.10%)p 1.77( 63.81%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 0.6006 -0.0168 0.0022 -0.2056 0.0337 -0.0001 -0.7711 0.0069 0.0048 0.0000 0.0000 0.0000 -0.0048 0.0065 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.0139 -0.0137 -0.0070 0.0000 0.0019 0.0097 0.0000 0.0000 0.0073 0.0041 380. (0.28843) BD*( 2) C 7 - C 8 ( 48.02%) 0.6930* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0105 -0.0086 0.0000 0.0000 -0.0126 -0.0066 -0.0055 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0139 0.0000 0.0000 -0.0004 0.0009 0.0000 0.0000 ( 51.98%) -0.7209* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0036 -0.0081 0.0000 0.0000 -0.0110 -0.0006 0.0129 0.0109 0.0000 0.0000 0.0000 0.0000 0.0139 0.0000 0.0000 -0.0011 -0.0005 0.0000 0.0000 381. (0.01490) BD*( 1) C 7 - H 10 ( 39.40%) 0.6277* C 7 s( 28.11%)p 2.56( 71.83%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0004 0.5299 0.0143 -0.0043 -0.8091 -0.0180 0.0005 -0.2515 -0.0067 -0.0004 0.0000 0.0000 0.0000 0.0081 0.0074 0.0000 0.0000 0.0000 0.0000 0.0126 0.0112 -0.0027 -0.0038 0.0000 0.0130 0.0039 0.0000 0.0000 -0.0018 -0.0028 ( 60.60%) -0.7784* H 10 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0005 0.0014 0.0223 -0.0006 0.0070 -0.0006 0.0000 0.0000 0.0057 0.0000 0.0000 0.0079 -0.0040 382. (0.01568) BD*( 1) C 8 - H 9 ( 38.33%) 0.6191* C 8 s( 28.55%)p 2.50( 71.40%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0004 0.5341 0.0132 -0.0063 -0.6149 -0.0127 -0.0015 0.5792 0.0127 -0.0029 0.0000 0.0000 0.0000 -0.0121 -0.0132 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0002 -0.0023 -0.0043 0.0000 0.0099 -0.0092 0.0000 0.0000 0.0031 0.0029 ( 61.67%) -0.7853* H 9 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0022 0.0010 0.0158 -0.0053 -0.0155 -0.0010 0.0000 0.0000 -0.0097 0.0000 0.0000 0.0020 -0.0026 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 90.0 197.6 90.0 199.1 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 259.2 -- -- -- 90.0 77.6 1.6 7. BD ( 2) C 2 - O 14 90.0 138.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 316.9 90.0 318.0 1.1 90.0 135.9 1.0 9. BD ( 2) C 3 - C 4 90.0 316.9 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 2) C 5 - C 6 90.0 197.1 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 2) C 7 - C 8 90.0 77.2 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) C 8 - H 9 90.0 135.8 90.0 136.9 1.1 -- -- -- 31. LP ( 1) O 14 -- -- 90.0 137.0 -- -- -- -- 32. LP ( 2) O 14 -- -- 90.0 227.7 -- -- -- -- 368. BD*( 2) C 2 - O 14 90.0 138.6 0.0 0.0 90.0 0.0 0.0 90.0 370. BD*( 2) C 3 - C 4 90.0 316.9 0.0 0.0 90.0 0.0 0.0 90.0 375. BD*( 2) C 5 - C 6 90.0 197.1 0.0 0.0 90.0 0.0 0.0 90.0 380. BD*( 2) C 7 - C 8 90.0 77.2 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 84. RY*( 2) C 3 1.42 2.68 0.055 1. BD ( 1) C 1 - C 2 /298. RY*( 1) O 14 1.34 1.93 0.046 1. BD ( 1) C 1 - C 2 /371. BD*( 1) C 3 - C 8 3.03 1.31 0.057 2. BD ( 1) C 1 - H 15 /366. BD*( 1) C 2 - C 3 4.92 1.05 0.065 2. BD ( 1) C 1 - H 15 /367. BD*( 1) C 2 - O 14 0.89 1.27 0.030 3. BD ( 1) C 1 - H 16 /367. BD*( 1) C 2 - O 14 2.13 1.27 0.047 3. BD ( 1) C 1 - H 16 /368. BD*( 2) C 2 - O 14 5.92 0.66 0.057 4. BD ( 1) C 1 - H 17 /367. BD*( 1) C 2 - O 14 2.13 1.27 0.047 4. BD ( 1) C 1 - H 17 /368. BD*( 2) C 2 - O 14 5.92 0.66 0.057 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 1.21 1.90 0.043 5. BD ( 1) C 2 - C 3 / 98. RY*( 16) C 3 0.63 4.61 0.048 5. BD ( 1) C 2 - C 3 /108. RY*( 1) C 4 1.66 2.48 0.058 5. BD ( 1) C 2 - C 3 /109. RY*( 2) C 4 1.21 3.82 0.061 5. BD ( 1) C 2 - C 3 /112. RY*( 5) C 4 1.27 2.77 0.053 5. BD ( 1) C 2 - C 3 /114. RY*( 7) C 4 0.53 2.59 0.033 5. BD ( 1) C 2 - C 3 /208. RY*( 1) C 8 2.01 2.41 0.062 5. BD ( 1) C 2 - C 3 /212. RY*( 5) C 8 1.31 3.98 0.065 5. BD ( 1) C 2 - C 3 /285. RY*( 1) H 13 0.64 1.92 0.032 5. BD ( 1) C 2 - C 3 /298. RY*( 1) O 14 1.62 1.93 0.050 5. BD ( 1) C 2 - C 3 /300. RY*( 3) O 14 0.52 3.30 0.037 5. BD ( 1) C 2 - C 3 /363. BD*( 1) C 1 - H 15 1.04 1.18 0.031 5. BD ( 1) C 2 - C 3 /369. BD*( 1) C 3 - C 4 1.78 1.32 0.043 5. BD ( 1) C 2 - C 3 /371. BD*( 1) C 3 - C 8 1.46 1.32 0.039 5. BD ( 1) C 2 - C 3 /372. BD*( 1) C 4 - C 5 3.16 1.32 0.058 5. BD ( 1) C 2 - C 3 /379. BD*( 1) C 7 - C 8 3.33 1.33 0.060 6. BD ( 1) C 2 - O 14 / 58. RY*( 1) C 2 1.58 2.40 0.055 6. BD ( 1) C 2 - O 14 / 84. RY*( 2) C 3 1.05 3.16 0.051 6. BD ( 1) C 2 - O 14 /362. BD*( 1) C 1 - C 2 0.58 1.61 0.028 6. BD ( 1) C 2 - O 14 /366. BD*( 1) C 2 - C 3 0.87 1.66 0.035 6. BD ( 1) C 2 - O 14 /369. BD*( 1) C 3 - C 4 1.67 1.79 0.049 7. BD ( 2) C 2 - O 14 / 85. RY*( 3) C 3 0.74 1.23 0.027 7. BD ( 2) C 2 - O 14 /364. BD*( 1) C 1 - H 16 1.75 0.88 0.035 7. BD ( 2) C 2 - O 14 /365. BD*( 1) C 1 - H 17 1.75 0.88 0.035 7. BD ( 2) C 2 - O 14 /370. BD*( 2) C 3 - C 4 5.20 0.50 0.050 8. BD ( 1) C 3 - C 4 / 59. RY*( 2) C 2 0.74 2.71 0.040 8. BD ( 1) C 3 - C 4 / 61. RY*( 4) C 2 0.51 4.29 0.042 8. BD ( 1) C 3 - C 4 / 86. RY*( 4) C 3 0.55 3.37 0.039 8. BD ( 1) C 3 - C 4 /109. RY*( 2) C 4 0.67 3.88 0.046 8. BD ( 1) C 3 - C 4 /133. RY*( 1) C 5 1.25 2.40 0.049 8. BD ( 1) C 3 - C 4 /134. RY*( 2) C 5 1.85 3.47 0.072 8. BD ( 1) C 3 - C 4 /208. RY*( 1) C 8 1.11 2.47 0.047 8. BD ( 1) C 3 - C 4 /209. RY*( 2) C 8 0.95 2.64 0.045 8. BD ( 1) C 3 - C 4 /210. RY*( 3) C 8 1.07 3.58 0.056 8. BD ( 1) C 3 - C 4 /366. BD*( 1) C 2 - C 3 1.36 1.25 0.037 8. BD ( 1) C 3 - C 4 /367. BD*( 1) C 2 - O 14 1.88 1.47 0.047 8. BD ( 1) C 3 - C 4 /371. BD*( 1) C 3 - C 8 3.53 1.38 0.062 8. BD ( 1) C 3 - C 4 /372. BD*( 1) C 4 - C 5 2.35 1.39 0.051 8. BD ( 1) C 3 - C 4 /373. BD*( 1) C 4 - H 13 1.07 1.27 0.033 8. BD ( 1) C 3 - C 4 /376. BD*( 1) C 5 - H 12 2.91 1.27 0.054 8. BD ( 1) C 3 - C 4 /382. BD*( 1) C 8 - H 9 2.76 1.29 0.053 9. BD ( 2) C 3 - C 4 /135. RY*( 3) C 5 1.78 0.87 0.039 9. BD ( 2) C 3 - C 4 /211. RY*( 4) C 8 1.98 0.94 0.042 9. BD ( 2) C 3 - C 4 /368. BD*( 2) C 2 - O 14 19.52 0.38 0.081 9. BD ( 2) C 3 - C 4 /375. BD*( 2) C 5 - C 6 26.27 0.36 0.087 9. BD ( 2) C 3 - C 4 /380. BD*( 2) C 7 - C 8 27.36 0.37 0.091 10. BD ( 1) C 3 - C 8 / 58. RY*( 1) C 2 1.47 1.98 0.048 10. BD ( 1) C 3 - C 8 / 84. RY*( 2) C 3 0.56 2.74 0.035 10. BD ( 1) C 3 - C 8 /108. RY*( 1) C 4 0.79 2.53 0.040 10. BD ( 1) C 3 - C 8 /109. RY*( 2) C 4 1.61 3.87 0.071 10. BD ( 1) C 3 - C 8 /111. RY*( 4) C 4 0.56 3.63 0.041 10. BD ( 1) C 3 - C 8 /183. RY*( 1) C 7 0.93 2.43 0.043 10. BD ( 1) C 3 - C 8 /184. RY*( 2) C 7 1.62 3.67 0.069 10. BD ( 1) C 3 - C 8 /186. RY*( 4) C 7 0.55 3.28 0.038 10. BD ( 1) C 3 - C 8 /212. RY*( 5) C 8 0.70 4.03 0.048 10. BD ( 1) C 3 - C 8 /239. RY*( 7) H 9 0.59 4.62 0.047 10. BD ( 1) C 3 - C 8 /362. BD*( 1) C 1 - C 2 2.63 1.19 0.050 10. BD ( 1) C 3 - C 8 /366. BD*( 1) C 2 - C 3 1.63 1.24 0.041 10. BD ( 1) C 3 - C 8 /369. BD*( 1) C 3 - C 4 3.50 1.37 0.062 10. BD ( 1) C 3 - C 8 /373. BD*( 1) C 4 - H 13 3.39 1.26 0.059 10. BD ( 1) C 3 - C 8 /379. BD*( 1) C 7 - C 8 2.13 1.39 0.049 10. BD ( 1) C 3 - C 8 /381. BD*( 1) C 7 - H 10 3.03 1.26 0.055 10. BD ( 1) C 3 - C 8 /382. BD*( 1) C 8 - H 9 0.98 1.28 0.032 11. BD ( 1) C 4 - C 5 / 83. RY*( 1) C 3 0.67 2.54 0.037 11. BD ( 1) C 4 - C 5 / 84. RY*( 2) C 3 1.48 2.75 0.057 11. BD ( 1) C 4 - C 5 /158. RY*( 1) C 6 0.89 2.43 0.042 11. BD ( 1) C 4 - C 5 /159. RY*( 2) C 6 1.16 3.62 0.058 11. BD ( 1) C 4 - C 5 /366. BD*( 1) C 2 - C 3 4.40 1.25 0.067 11. BD ( 1) C 4 - C 5 /369. BD*( 1) C 3 - C 4 2.59 1.39 0.054 11. BD ( 1) C 4 - C 5 /373. BD*( 1) C 4 - H 13 0.93 1.28 0.031 11. BD ( 1) C 4 - C 5 /374. BD*( 1) C 5 - C 6 2.20 1.39 0.049 11. BD ( 1) C 4 - C 5 /376. BD*( 1) C 5 - H 12 0.95 1.28 0.031 11. BD ( 1) C 4 - C 5 /378. BD*( 1) C 6 - H 11 2.94 1.28 0.055 12. BD ( 1) C 4 - H 13 / 83. RY*( 1) C 3 2.33 2.35 0.066 12. BD ( 1) C 4 - H 13 / 86. RY*( 4) C 3 0.68 3.18 0.042 12. BD ( 1) C 4 - H 13 / 88. RY*( 6) C 3 1.51 3.52 0.066 12. BD ( 1) C 4 - H 13 /133. RY*( 1) C 5 1.97 2.21 0.059 12. BD ( 1) C 4 - H 13 /134. RY*( 2) C 5 1.11 3.28 0.054 12. BD ( 1) C 4 - H 13 /137. RY*( 5) C 5 0.92 2.82 0.046 12. BD ( 1) C 4 - H 13 /272. RY*( 1) H 12 0.72 1.81 0.032 12. BD ( 1) C 4 - H 13 /285. RY*( 1) H 13 0.99 1.79 0.038 12. BD ( 1) C 4 - H 13 /286. RY*( 2) H 13 0.76 3.40 0.046 12. BD ( 1) C 4 - H 13 /369. BD*( 1) C 3 - C 4 0.50 1.20 0.022 12. BD ( 1) C 4 - H 13 /371. BD*( 1) C 3 - C 8 5.71 1.19 0.074 12. BD ( 1) C 4 - H 13 /374. BD*( 1) C 5 - C 6 4.88 1.20 0.068 12. BD ( 1) C 4 - H 13 /376. BD*( 1) C 5 - H 12 0.63 1.08 0.023 13. BD ( 1) C 5 - C 6 /108. RY*( 1) C 4 0.93 2.55 0.044 13. BD ( 1) C 5 - C 6 /109. RY*( 2) C 4 1.27 3.89 0.063 13. BD ( 1) C 5 - C 6 /111. RY*( 4) C 4 0.64 3.65 0.043 13. BD ( 1) C 5 - C 6 /183. RY*( 1) C 7 1.13 2.44 0.047 13. BD ( 1) C 5 - C 6 /184. RY*( 2) C 7 1.18 3.68 0.059 13. BD ( 1) C 5 - C 6 /372. BD*( 1) C 4 - C 5 2.22 1.39 0.050 13. BD ( 1) C 5 - C 6 /373. BD*( 1) C 4 - H 13 3.09 1.27 0.056 13. BD ( 1) C 5 - C 6 /376. BD*( 1) C 5 - H 12 0.94 1.28 0.031 13. BD ( 1) C 5 - C 6 /377. BD*( 1) C 6 - C 7 1.99 1.39 0.047 13. BD ( 1) C 5 - C 6 /378. BD*( 1) C 6 - H 11 0.87 1.28 0.030 13. BD ( 1) C 5 - C 6 /381. BD*( 1) C 7 - H 10 2.93 1.28 0.055 14. BD ( 2) C 5 - C 6 /110. RY*( 3) C 4 1.41 0.86 0.034 14. BD ( 2) C 5 - C 6 /185. RY*( 3) C 7 1.60 0.89 0.037 14. BD ( 2) C 5 - C 6 /370. BD*( 2) C 3 - C 4 31.14 0.35 0.094 14. BD ( 2) C 5 - C 6 /380. BD*( 2) C 7 - C 8 25.34 0.36 0.087 15. BD ( 1) C 5 - H 12 / 87. RY*( 5) C 3 0.66 3.30 0.042 15. BD ( 1) C 5 - H 12 /108. RY*( 1) C 4 2.27 2.35 0.065 15. BD ( 1) C 5 - H 12 /109. RY*( 2) C 4 1.45 3.69 0.066 15. BD ( 1) C 5 - H 12 /112. RY*( 5) C 4 1.02 2.64 0.047 15. BD ( 1) C 5 - H 12 /139. RY*( 7) C 5 0.51 2.29 0.031 15. BD ( 1) C 5 - H 12 /158. RY*( 1) C 6 2.19 2.23 0.063 15. BD ( 1) C 5 - H 12 /159. RY*( 2) C 6 1.43 3.43 0.063 15. BD ( 1) C 5 - H 12 /162. RY*( 5) C 6 0.82 2.57 0.041 15. BD ( 1) C 5 - H 12 /259. RY*( 1) H 11 0.62 1.80 0.030 15. BD ( 1) C 5 - H 12 /272. RY*( 1) H 12 1.82 1.81 0.051 15. BD ( 1) C 5 - H 12 /273. RY*( 2) H 12 0.86 3.43 0.049 15. BD ( 1) C 5 - H 12 /369. BD*( 1) C 3 - C 4 5.46 1.19 0.072 15. BD ( 1) C 5 - H 12 /373. BD*( 1) C 4 - H 13 0.62 1.08 0.023 15. BD ( 1) C 5 - H 12 /377. BD*( 1) C 6 - C 7 4.96 1.19 0.069 15. BD ( 1) C 5 - H 12 /378. BD*( 1) C 6 - H 11 0.62 1.08 0.023 16. BD ( 1) C 6 - C 7 /133. RY*( 1) C 5 0.94 2.40 0.042 16. BD ( 1) C 6 - C 7 /134. RY*( 2) C 5 1.32 3.47 0.061 16. BD ( 1) C 6 - C 7 /208. RY*( 1) C 8 0.80 2.47 0.040 16. BD ( 1) C 6 - C 7 /209. RY*( 2) C 8 1.70 2.64 0.060 16. BD ( 1) C 6 - C 7 /212. RY*( 5) C 8 0.59 4.04 0.044 16. BD ( 1) C 6 - C 7 /374. BD*( 1) C 5 - C 6 2.01 1.39 0.047 16. BD ( 1) C 6 - C 7 /376. BD*( 1) C 5 - H 12 3.02 1.27 0.055 16. BD ( 1) C 6 - C 7 /378. BD*( 1) C 6 - H 11 0.86 1.27 0.030 16. BD ( 1) C 6 - C 7 /379. BD*( 1) C 7 - C 8 2.14 1.40 0.049 16. BD ( 1) C 6 - C 7 /381. BD*( 1) C 7 - H 10 0.87 1.28 0.030 16. BD ( 1) C 6 - C 7 /382. BD*( 1) C 8 - H 9 3.04 1.29 0.056 17. BD ( 1) C 6 - H 11 /133. RY*( 1) C 5 2.37 2.20 0.065 17. BD ( 1) C 6 - H 11 /134. RY*( 2) C 5 1.09 3.28 0.054 17. BD ( 1) C 6 - H 11 /137. RY*( 5) C 5 0.98 2.81 0.047 17. BD ( 1) C 6 - H 11 /183. RY*( 1) C 7 2.10 2.24 0.062 17. BD ( 1) C 6 - H 11 /184. RY*( 2) C 7 1.37 3.49 0.062 17. BD ( 1) C 6 - H 11 /187. RY*( 5) C 7 0.73 2.65 0.039 17. BD ( 1) C 6 - H 11 /246. RY*( 1) H 10 0.65 1.80 0.031 17. BD ( 1) C 6 - H 11 /259. RY*( 1) H 11 1.77 1.80 0.051 17. BD ( 1) C 6 - H 11 /260. RY*( 2) H 11 0.62 3.44 0.042 17. BD ( 1) C 6 - H 11 /272. RY*( 1) H 12 0.65 1.81 0.031 17. BD ( 1) C 6 - H 11 /372. BD*( 1) C 4 - C 5 5.11 1.19 0.070 17. BD ( 1) C 6 - H 11 /376. BD*( 1) C 5 - H 12 0.64 1.08 0.023 17. BD ( 1) C 6 - H 11 /379. BD*( 1) C 7 - C 8 4.94 1.20 0.069 17. BD ( 1) C 6 - H 11 /381. BD*( 1) C 7 - H 10 0.63 1.08 0.023 18. BD ( 1) C 7 - C 8 / 83. RY*( 1) C 3 1.73 2.54 0.059 18. BD ( 1) C 7 - C 8 /158. RY*( 1) C 6 0.88 2.43 0.041 18. BD ( 1) C 7 - C 8 /159. RY*( 2) C 6 1.28 3.62 0.061 18. BD ( 1) C 7 - C 8 /366. BD*( 1) C 2 - C 3 3.96 1.25 0.064 18. BD ( 1) C 7 - C 8 /371. BD*( 1) C 3 - C 8 2.31 1.38 0.051 18. BD ( 1) C 7 - C 8 /377. BD*( 1) C 6 - C 7 2.14 1.38 0.049 18. BD ( 1) C 7 - C 8 /378. BD*( 1) C 6 - H 11 2.94 1.28 0.055 18. BD ( 1) C 7 - C 8 /381. BD*( 1) C 7 - H 10 0.95 1.28 0.031 18. BD ( 1) C 7 - C 8 /382. BD*( 1) C 8 - H 9 0.96 1.29 0.031 19. BD ( 2) C 7 - C 8 / 85. RY*( 3) C 3 0.71 1.08 0.027 19. BD ( 2) C 7 - C 8 /161. RY*( 4) C 6 1.47 0.88 0.035 19. BD ( 2) C 7 - C 8 /370. BD*( 2) C 3 - C 4 28.59 0.35 0.090 19. BD ( 2) C 7 - C 8 /375. BD*( 2) C 5 - C 6 31.03 0.35 0.094 20. BD ( 1) C 7 - H 10 /158. RY*( 1) C 6 2.03 2.23 0.060 20. BD ( 1) C 7 - H 10 /159. RY*( 2) C 6 1.42 3.42 0.063 20. BD ( 1) C 7 - H 10 /162. RY*( 5) C 6 0.78 2.57 0.040 20. BD ( 1) C 7 - H 10 /208. RY*( 1) C 8 2.26 2.28 0.064 20. BD ( 1) C 7 - H 10 /212. RY*( 5) C 8 1.97 3.85 0.078 20. BD ( 1) C 7 - H 10 /246. RY*( 1) H 10 1.69 1.79 0.049 20. BD ( 1) C 7 - H 10 /247. RY*( 2) H 10 0.82 3.45 0.048 20. BD ( 1) C 7 - H 10 /259. RY*( 1) H 11 0.62 1.80 0.030 20. BD ( 1) C 7 - H 10 /371. BD*( 1) C 3 - C 8 5.30 1.19 0.071 20. BD ( 1) C 7 - H 10 /374. BD*( 1) C 5 - C 6 5.00 1.19 0.069 20. BD ( 1) C 7 - H 10 /378. BD*( 1) C 6 - H 11 0.62 1.08 0.023 20. BD ( 1) C 7 - H 10 /382. BD*( 1) C 8 - H 9 0.57 1.09 0.022 21. BD ( 1) C 8 - H 9 / 66. RY*( 9) C 2 0.55 4.63 0.045 21. BD ( 1) C 8 - H 9 / 83. RY*( 1) C 3 1.81 2.33 0.058 21. BD ( 1) C 8 - H 9 / 84. RY*( 2) C 3 0.87 2.54 0.042 21. BD ( 1) C 8 - H 9 / 86. RY*( 4) C 3 1.77 3.17 0.067 21. BD ( 1) C 8 - H 9 / 88. RY*( 6) C 3 0.59 3.51 0.041 21. BD ( 1) C 8 - H 9 /183. RY*( 1) C 7 2.31 2.23 0.064 21. BD ( 1) C 8 - H 9 /184. RY*( 2) C 7 1.54 3.47 0.066 21. BD ( 1) C 8 - H 9 /187. RY*( 5) C 7 1.06 2.63 0.048 21. BD ( 1) C 8 - H 9 /233. RY*( 1) H 9 0.97 1.74 0.037 21. BD ( 1) C 8 - H 9 /234. RY*( 2) H 9 1.11 3.29 0.054 21. BD ( 1) C 8 - H 9 /239. RY*( 7) H 9 0.64 4.43 0.048 21. BD ( 1) C 8 - H 9 /246. RY*( 1) H 10 0.74 1.79 0.033 21. BD ( 1) C 8 - H 9 /369. BD*( 1) C 3 - C 4 6.26 1.18 0.077 21. BD ( 1) C 8 - H 9 /371. BD*( 1) C 3 - C 8 0.58 1.18 0.023 21. BD ( 1) C 8 - H 9 /377. BD*( 1) C 6 - C 7 5.02 1.18 0.069 21. BD ( 1) C 8 - H 9 /381. BD*( 1) C 7 - H 10 0.69 1.07 0.024 22. CR ( 1) C 1 / 59. RY*( 2) C 2 1.11 12.32 0.105 22. CR ( 1) C 1 /366. BD*( 1) C 2 - C 3 0.70 10.86 0.079 23. CR ( 1) C 2 / 83. RY*( 1) C 3 0.70 12.26 0.083 23. CR ( 1) C 2 /369. BD*( 1) C 3 - C 4 0.96 11.10 0.093 23. CR ( 1) C 2 /371. BD*( 1) C 3 - C 8 0.68 11.10 0.078 24. CR ( 1) C 3 / 59. RY*( 2) C 2 0.77 12.33 0.087 24. CR ( 1) C 3 /109. RY*( 2) C 4 0.75 13.50 0.090 24. CR ( 1) C 3 /209. RY*( 2) C 8 1.19 12.26 0.108 24. CR ( 1) C 3 /362. BD*( 1) C 1 - C 2 0.62 10.83 0.074 24. CR ( 1) C 3 /372. BD*( 1) C 4 - C 5 0.87 11.01 0.088 24. CR ( 1) C 3 /373. BD*( 1) C 4 - H 13 0.51 10.89 0.067 24. CR ( 1) C 3 /379. BD*( 1) C 7 - C 8 0.87 11.02 0.088 25. CR ( 1) C 4 / 83. RY*( 1) C 3 0.86 12.16 0.092 25. CR ( 1) C 4 / 84. RY*( 2) C 3 1.02 12.37 0.100 25. CR ( 1) C 4 /134. RY*( 2) C 5 1.09 13.09 0.107 25. CR ( 1) C 4 /366. BD*( 1) C 2 - C 3 1.10 10.87 0.099 25. CR ( 1) C 4 /371. BD*( 1) C 3 - C 8 1.02 11.00 0.095 25. CR ( 1) C 4 /374. BD*( 1) C 5 - C 6 0.87 11.00 0.088 26. CR ( 1) C 5 /109. RY*( 2) C 4 0.70 13.50 0.087 26. CR ( 1) C 5 /159. RY*( 2) C 6 0.87 13.24 0.096 26. CR ( 1) C 5 /369. BD*( 1) C 3 - C 4 1.02 11.00 0.095 26. CR ( 1) C 5 /377. BD*( 1) C 6 - C 7 0.88 11.00 0.088 27. CR ( 1) C 6 /134. RY*( 2) C 5 0.89 13.09 0.096 27. CR ( 1) C 6 /184. RY*( 2) C 7 0.90 13.30 0.098 27. CR ( 1) C 6 /372. BD*( 1) C 4 - C 5 0.91 11.00 0.090 27. CR ( 1) C 6 /379. BD*( 1) C 7 - C 8 0.87 11.02 0.088 28. CR ( 1) C 7 /159. RY*( 2) C 6 0.91 13.24 0.098 28. CR ( 1) C 7 /209. RY*( 2) C 8 0.95 12.26 0.096 28. CR ( 1) C 7 /371. BD*( 1) C 3 - C 8 0.97 11.00 0.093 28. CR ( 1) C 7 /374. BD*( 1) C 5 - C 6 0.87 11.00 0.088 29. CR ( 1) C 8 / 84. RY*( 2) C 3 1.73 12.36 0.131 29. CR ( 1) C 8 /184. RY*( 2) C 7 0.85 13.29 0.095 29. CR ( 1) C 8 /366. BD*( 1) C 2 - C 3 0.95 10.86 0.092 29. CR ( 1) C 8 /369. BD*( 1) C 3 - C 4 1.13 11.00 0.100 29. CR ( 1) C 8 /377. BD*( 1) C 6 - C 7 0.90 10.99 0.089 30. CR ( 1) O 14 / 58. RY*( 1) C 2 5.64 20.54 0.305 30. CR ( 1) O 14 /362. BD*( 1) C 1 - C 2 0.75 19.75 0.110 30. CR ( 1) O 14 /366. BD*( 1) C 2 - C 3 0.82 19.80 0.116 31. LP ( 1) O 14 / 58. RY*( 1) C 2 15.53 2.00 0.158 31. LP ( 1) O 14 /362. BD*( 1) C 1 - C 2 2.41 1.21 0.049 31. LP ( 1) O 14 /366. BD*( 1) C 2 - C 3 3.13 1.26 0.057 32. LP ( 2) O 14 / 59. RY*( 2) C 2 0.82 2.27 0.040 32. LP ( 2) O 14 / 61. RY*( 4) C 2 1.12 3.85 0.060 32. LP ( 2) O 14 /362. BD*( 1) C 1 - C 2 24.90 0.76 0.125 32. LP ( 2) O 14 /366. BD*( 1) C 2 - C 3 25.51 0.81 0.129 32. LP ( 2) O 14 /369. BD*( 1) C 3 - C 4 0.60 0.94 0.022 368. BD*( 2) C 2 - O 14 /299. RY*( 2) O 14 0.51 1.05 0.087 368. BD*( 2) C 2 - O 14 /364. BD*( 1) C 1 - H 16 0.53 0.36 0.051 368. BD*( 2) C 2 - O 14 /365. BD*( 1) C 1 - H 17 0.53 0.36 0.051 370. BD*( 2) C 3 - C 4 / 85. RY*( 3) C 3 1.10 0.73 0.059 370. BD*( 2) C 3 - C 4 /110. RY*( 3) C 4 3.32 0.51 0.085 370. BD*( 2) C 3 - C 4 /135. RY*( 3) C 5 0.53 0.52 0.034 370. BD*( 2) C 3 - C 4 /211. RY*( 4) C 8 0.55 0.58 0.037 370. BD*( 2) C 3 - C 4 /368. BD*( 2) C 2 - O 14 96.69 0.02 0.079 375. BD*( 2) C 5 - C 6 /135. RY*( 3) C 5 2.43 0.52 0.079 375. BD*( 2) C 5 - C 6 /161. RY*( 4) C 6 2.56 0.53 0.082 380. BD*( 2) C 7 - C 8 /185. RY*( 3) C 7 2.23 0.53 0.080 380. BD*( 2) C 7 - C 8 /211. RY*( 4) C 8 1.72 0.58 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8O) 1. BD ( 1) C 1 - C 2 1.98993 -0.71908 371(v),84(v),298(v) 2. BD ( 1) C 1 - H 15 1.98886 -0.58488 366(v),367(v) 3. BD ( 1) C 1 - H 16 1.97439 -0.58786 368(v),367(v) 4. BD ( 1) C 1 - H 17 1.97439 -0.58786 368(v),367(v) 5. BD ( 1) C 2 - C 3 1.97792 -0.72294 379(v),372(v),208(v),369(g) 108(v),298(v),371(g),212(v) 112(v),109(v),33(v),363(v) 285(r),98(g),114(v),300(v) 6. BD ( 1) C 2 - O 14 1.99562 -1.19671 369(v),58(g),84(v),366(g) 362(g) 7. BD ( 2) C 2 - O 14 1.97598 -0.45052 370(v),364(v),365(v),85(v) 8. BD ( 1) C 3 - C 4 1.97837 -0.78628 371(g),376(v),382(v),372(g) 367(v),134(v),366(g),133(v) 208(v),210(v),373(g),209(v) 59(v),109(g),86(g),61(v) 9. BD ( 2) C 3 - C 4 1.65454 -0.30423 380(v),375(v),368(v),211(v) 135(v) 10. BD ( 1) C 3 - C 8 1.97553 -0.77600 369(g),373(v),381(v),362(v) 379(g),366(g),184(v),109(v) 58(v),382(g),183(v),108(v) 212(g),239(v),84(g),111(v) 186(v) 11. BD ( 1) C 4 - C 5 1.98113 -0.79059 366(v),378(v),369(g),374(g) 84(v),159(v),376(g),373(g) 158(v),83(v) 12. BD ( 1) C 4 - H 13 1.97559 -0.59777 371(v),374(v),83(v),133(v) 88(v),134(v),285(g),137(v) 286(g),272(r),86(v),376(v) 13. BD ( 1) C 5 - C 6 1.98234 -0.79012 373(v),381(v),372(g),377(g) 109(v),184(v),183(v),376(g) 108(v),378(g),111(v) 14. BD ( 2) C 5 - C 6 1.65463 -0.30280 370(v),380(v),185(v),110(v) 15. BD ( 1) C 5 - H 12 1.97675 -0.59263 369(v),377(v),108(v),158(v) 272(g),109(v),159(v),112(v) 273(g),162(v),87(r),373(v) 378(v),259(r),139(g) 16. BD ( 1) C 6 - C 7 1.98252 -0.78704 382(v),376(v),379(g),374(g) 209(v),134(v),133(v),381(g) 378(g),208(v),212(v) 17. BD ( 1) C 6 - H 11 1.97705 -0.59385 372(v),379(v),133(v),183(v) 259(g),184(v),134(v),137(v) 187(v),272(r),246(r),376(v) 381(v),260(g) 18. BD ( 1) C 7 - C 8 1.98155 -0.78893 366(v),378(v),371(g),377(g) 83(v),159(v),382(g),381(g) 158(v) 19. BD ( 2) C 7 - C 8 1.64893 -0.29867 375(v),370(v),161(v),85(v) 20. BD ( 1) C 7 - H 10 1.97688 -0.58997 371(v),374(v),208(v),158(v) 212(v),246(g),159(v),247(g) 162(v),259(r),378(v),382(v) 21. BD ( 1) C 8 - H 9 1.97477 -0.58147 369(v),377(v),183(v),83(v) 86(v),184(v),234(g),187(v) 233(g),84(v),246(r),381(v) 239(g),88(v),371(g),66(r) 22. CR ( 1) C 1 1.99941 -10.39923 59(v),366(v) 23. CR ( 1) C 2 1.99941 -10.50479 369(v),83(v),371(v) 24. CR ( 1) C 3 1.99903 -10.40817 209(v),372(v),379(v),59(v) 109(v),362(v),373(v) 25. CR ( 1) C 4 1.99919 -10.40554 366(v),134(v),371(v),84(v) 374(v),83(v) 26. CR ( 1) C 5 1.99927 -10.40267 369(v),377(v),159(v),109(v) 27. CR ( 1) C 6 1.99928 -10.40547 372(v),184(v),134(v),379(v) 28. CR ( 1) C 7 1.99927 -10.40081 371(v),209(v),159(v),374(v) 29. CR ( 1) C 8 1.99919 -10.39734 84(v),369(v),366(v),377(v) 184(v) 30. CR ( 1) O 14 1.99980 -19.33479 58(v),366(v),362(v) 31. LP ( 1) O 14 1.97732 -0.79777 58(v),366(v),362(v) 32. LP ( 2) O 14 1.89231 -0.34614 366(v),362(v),61(v),59(v) 369(r) 33. RY*( 1) C 1 0.00186 1.17632 34. RY*( 2) C 1 0.00065 1.55844 35. RY*( 3) C 1 0.00038 1.27196 36. RY*( 4) C 1 0.00013 2.43319 37. RY*( 5) C 1 0.00011 2.25938 38. RY*( 6) C 1 0.00011 2.54949 39. RY*( 7) C 1 0.00005 2.51487 40. RY*( 8) C 1 0.00003 2.29678 41. RY*( 9) C 1 0.00000 3.47778 42. RY*( 10) C 1 0.00000 3.23793 43. RY*( 11) C 1 0.00000 2.72131 44. RY*( 12) C 1 0.00000 2.36896 45. RY*( 13) C 1 0.00000 3.59650 46. RY*( 14) C 1 0.00000 4.79758 47. RY*( 15) C 1 0.00000 2.37777 48. RY*( 16) C 1 0.00001 2.69635 49. RY*( 17) C 1 0.00000 3.47449 50. RY*( 18) C 1 0.00000 2.31731 51. RY*( 19) C 1 0.00000 3.53419 52. RY*( 20) C 1 0.00000 3.77600 53. RY*( 21) C 1 0.00000 3.79093 54. RY*( 22) C 1 0.00000 3.49433 55. RY*( 23) C 1 0.00000 3.45432 56. RY*( 24) C 1 0.00001 3.48128 57. RY*( 25) C 1 0.00000 3.57758 58. RY*( 1) C 2 0.01460 1.20370 59. RY*( 2) C 2 0.00335 1.92375 60. RY*( 3) C 2 0.00161 1.68944 61. RY*( 4) C 2 0.00125 3.50530 62. RY*( 5) C 2 0.00053 2.98526 63. RY*( 6) C 2 0.00032 2.77086 64. RY*( 7) C 2 0.00031 2.53156 65. RY*( 8) C 2 0.00014 4.40341 66. RY*( 9) C 2 0.00011 4.04954 67. RY*( 10) C 2 0.00010 1.56646 68. RY*( 11) C 2 0.00006 2.14204 69. RY*( 12) C 2 0.00005 3.24399 70. RY*( 13) C 2 0.00003 3.05666 71. RY*( 14) C 2 0.00002 3.03645 72. RY*( 15) C 2 0.00000 1.99497 73. RY*( 16) C 2 0.00000 3.70628 74. RY*( 17) C 2 0.00001 3.09486 75. RY*( 18) C 2 0.00000 6.26626 76. RY*( 19) C 2 0.00000 3.34339 77. RY*( 20) C 2 0.00000 3.88479 78. RY*( 21) C 2 0.00001 3.67424 79. RY*( 22) C 2 0.00000 3.53439 80. RY*( 23) C 2 0.00000 3.31160 81. RY*( 24) C 2 0.00000 3.16002 82. RY*( 25) C 2 0.00000 2.67318 83. RY*( 1) C 3 0.00790 1.75197 84. RY*( 2) C 3 0.00408 1.96038 85. RY*( 3) C 3 0.00167 0.77846 86. RY*( 4) C 3 0.00151 2.58442 87. RY*( 5) C 3 0.00128 2.71067 88. RY*( 6) C 3 0.00098 2.92631 89. RY*( 7) C 3 0.00039 2.93894 90. RY*( 8) C 3 0.00020 2.22597 91. RY*( 9) C 3 0.00015 3.50583 92. RY*( 10) C 3 0.00011 3.53865 93. RY*( 11) C 3 0.00012 3.55951 94. RY*( 12) C 3 0.00009 2.44090 95. RY*( 13) C 3 0.00007 1.80622 96. RY*( 14) C 3 0.00004 2.87621 97. RY*( 15) C 3 0.00002 4.31520 98. RY*( 16) C 3 0.00001 3.88461 99. RY*( 17) C 3 0.00000 4.23465 100. RY*( 18) C 3 0.00000 4.46859 101. RY*( 19) C 3 0.00001 3.44989 102. RY*( 20) C 3 0.00000 3.45501 103. RY*( 21) C 3 0.00000 1.94204 104. RY*( 22) C 3 0.00000 3.33937 105. RY*( 23) C 3 0.00000 3.34823 106. RY*( 24) C 3 0.00000 2.22732 107. RY*( 25) C 3 0.00000 3.31873 108. RY*( 1) C 4 0.00525 1.75490 109. RY*( 2) C 4 0.00159 3.09609 110. RY*( 3) C 4 0.00134 0.55731 111. RY*( 4) C 4 0.00117 2.85895 112. RY*( 5) C 4 0.00075 2.04651 113. RY*( 6) C 4 0.00035 3.09008 114. RY*( 7) C 4 0.00031 1.86215 115. RY*( 8) C 4 0.00016 1.92419 116. RY*( 9) C 4 0.00011 1.34925 117. RY*( 10) C 4 0.00011 3.13822 118. RY*( 11) C 4 0.00008 3.16788 119. RY*( 12) C 4 0.00004 3.78994 120. RY*( 13) C 4 0.00004 3.21529 121. RY*( 14) C 4 0.00004 2.31596 122. RY*( 15) C 4 0.00003 3.59125 123. RY*( 16) C 4 0.00001 3.47132 124. RY*( 17) C 4 0.00000 1.50225 125. RY*( 18) C 4 0.00000 4.15335 126. RY*( 19) C 4 0.00000 3.38550 127. RY*( 20) C 4 0.00000 3.35843 128. RY*( 21) C 4 0.00000 3.55037 129. RY*( 22) C 4 0.00000 3.25854 130. RY*( 23) C 4 0.00000 3.21332 131. RY*( 24) C 4 0.00000 3.26428 132. RY*( 25) C 4 0.00000 5.28722 133. RY*( 1) C 5 0.00589 1.60992 134. RY*( 2) C 5 0.00176 2.68627 135. RY*( 3) C 5 0.00126 0.57065 136. RY*( 4) C 5 0.00105 2.48793 137. RY*( 5) C 5 0.00072 2.21940 138. RY*( 6) C 5 0.00032 3.19277 139. RY*( 7) C 5 0.00025 1.70014 140. RY*( 8) C 5 0.00016 2.97775 141. RY*( 9) C 5 0.00007 3.10474 142. RY*( 10) C 5 0.00003 1.14321 143. RY*( 11) C 5 0.00004 3.13523 144. RY*( 12) C 5 0.00003 3.79374 145. RY*( 13) C 5 0.00003 3.86256 146. RY*( 14) C 5 0.00001 2.95694 147. RY*( 15) C 5 0.00000 2.69512 148. RY*( 16) C 5 0.00000 1.22864 149. RY*( 17) C 5 0.00000 3.22533 150. RY*( 18) C 5 0.00000 4.30675 151. RY*( 19) C 5 0.00000 3.33407 152. RY*( 20) C 5 0.00000 3.49487 153. RY*( 21) C 5 0.00000 3.45538 154. RY*( 22) C 5 0.00000 3.54304 155. RY*( 23) C 5 0.00000 3.42047 156. RY*( 24) C 5 0.00000 2.17215 157. RY*( 25) C 5 0.00000 4.76178 158. RY*( 1) C 6 0.00570 1.64118 159. RY*( 2) C 6 0.00177 2.83423 160. RY*( 3) C 6 0.00113 2.24838 161. RY*( 4) C 6 0.00111 0.58348 162. RY*( 5) C 6 0.00072 1.98012 163. RY*( 6) C 6 0.00033 3.19937 164. RY*( 7) C 6 0.00021 1.93667 165. RY*( 8) C 6 0.00017 3.40049 166. RY*( 9) C 6 0.00007 3.09021 167. RY*( 10) C 6 0.00003 3.70536 168. RY*( 11) C 6 0.00004 3.01508 169. RY*( 12) C 6 0.00002 3.38751 170. RY*( 13) C 6 0.00000 1.11465 171. RY*( 14) C 6 0.00000 3.26777 172. RY*( 15) C 6 0.00000 2.59762 173. RY*( 16) C 6 0.00001 3.17203 174. RY*( 17) C 6 0.00000 5.37042 175. RY*( 18) C 6 0.00000 3.80247 176. RY*( 19) C 6 0.00000 3.33094 177. RY*( 20) C 6 0.00000 3.47983 178. RY*( 21) C 6 0.00000 3.41934 179. RY*( 22) C 6 0.00000 3.44192 180. RY*( 23) C 6 0.00000 3.52595 181. RY*( 24) C 6 0.00000 1.18925 182. RY*( 25) C 6 0.00000 2.17062 183. RY*( 1) C 7 0.00571 1.65066 184. RY*( 2) C 7 0.00180 2.89129 185. RY*( 3) C 7 0.00106 0.58799 186. RY*( 4) C 7 0.00101 2.50754 187. RY*( 5) C 7 0.00074 2.05329 188. RY*( 6) C 7 0.00029 3.22256 189. RY*( 7) C 7 0.00025 1.72909 190. RY*( 8) C 7 0.00014 3.10569 191. RY*( 9) C 7 0.00007 3.07820 192. RY*( 10) C 7 0.00003 3.94848 193. RY*( 11) C 7 0.00004 3.36478 194. RY*( 12) C 7 0.00003 3.07691 195. RY*( 13) C 7 0.00001 2.14482 196. RY*( 14) C 7 0.00001 3.07899 197. RY*( 15) C 7 0.00000 2.17464 198. RY*( 16) C 7 0.00000 2.60037 199. RY*( 17) C 7 0.00000 1.05826 200. RY*( 18) C 7 0.00000 4.31377 201. RY*( 19) C 7 0.00000 3.33208 202. RY*( 20) C 7 0.00000 3.44955 203. RY*( 21) C 7 0.00000 3.55329 204. RY*( 22) C 7 0.00000 3.45841 205. RY*( 23) C 7 0.00000 3.50846 206. RY*( 24) C 7 0.00000 2.37164 207. RY*( 25) C 7 0.00000 4.79458 208. RY*( 1) C 8 0.00635 1.68557 209. RY*( 2) C 8 0.00198 1.85616 210. RY*( 3) C 8 0.00124 2.79491 211. RY*( 4) C 8 0.00113 0.63642 212. RY*( 5) C 8 0.00108 3.25796 213. RY*( 6) C 8 0.00034 2.92205 214. RY*( 7) C 8 0.00031 1.50258 215. RY*( 8) C 8 0.00018 3.33276 216. RY*( 9) C 8 0.00015 2.31807 217. RY*( 10) C 8 0.00010 1.85777 218. RY*( 11) C 8 0.00007 3.34967 219. RY*( 12) C 8 0.00004 3.74806 220. RY*( 13) C 8 0.00004 3.16380 221. RY*( 14) C 8 0.00004 3.35527 222. RY*( 15) C 8 0.00001 3.51776 223. RY*( 16) C 8 0.00001 1.29154 224. RY*( 17) C 8 0.00000 2.01290 225. RY*( 18) C 8 0.00000 4.59173 226. RY*( 19) C 8 0.00000 3.27461 227. RY*( 20) C 8 0.00000 3.45283 228. RY*( 21) C 8 0.00000 3.54471 229. RY*( 22) C 8 0.00000 3.39093 230. RY*( 23) C 8 0.00000 3.42426 231. RY*( 24) C 8 0.00000 4.96907 232. RY*( 25) C 8 0.00000 3.14976 233. RY*( 1) H 9 0.00129 1.16123 234. RY*( 2) H 9 0.00031 2.70783 235. RY*( 3) H 9 0.00014 1.97959 236. RY*( 4) H 9 0.00010 2.29843 237. RY*( 5) H 9 0.00007 4.53893 238. RY*( 6) H 9 0.00004 3.65905 239. RY*( 7) H 9 0.00002 3.84361 240. RY*( 8) H 9 0.00000 3.43485 241. RY*( 9) H 9 0.00001 4.37842 242. RY*( 10) H 9 0.00001 3.81100 243. RY*( 11) H 9 0.00001 3.73637 244. RY*( 12) H 9 0.00001 4.25539 245. RY*( 13) H 9 0.00001 4.29515 246. RY*( 1) H 10 0.00068 1.20493 247. RY*( 2) H 10 0.00028 2.85921 248. RY*( 3) H 10 0.00017 1.83467 249. RY*( 4) H 10 0.00012 2.12217 250. RY*( 5) H 10 0.00006 4.59560 251. RY*( 6) H 10 0.00004 3.20217 252. RY*( 7) H 10 0.00000 3.58172 253. RY*( 8) H 10 0.00001 4.50562 254. RY*( 9) H 10 0.00001 3.98982 255. RY*( 10) H 10 0.00000 3.95225 256. RY*( 11) H 10 0.00001 3.52451 257. RY*( 12) H 10 0.00000 4.35149 258. RY*( 13) H 10 0.00000 3.92552 259. RY*( 1) H 11 0.00062 1.20955 260. RY*( 2) H 11 0.00025 2.84125 261. RY*( 3) H 11 0.00017 1.82501 262. RY*( 4) H 11 0.00010 2.25379 263. RY*( 5) H 11 0.00006 4.43253 264. RY*( 6) H 11 0.00004 3.12008 265. RY*( 7) H 11 0.00000 3.56697 266. RY*( 8) H 11 0.00000 3.97301 267. RY*( 9) H 11 0.00000 3.94071 268. RY*( 10) H 11 0.00001 3.50935 269. RY*( 11) H 11 0.00000 3.97314 270. RY*( 12) H 11 0.00000 4.35635 271. RY*( 13) H 11 0.00001 4.55372 272. RY*( 1) H 12 0.00069 1.21522 273. RY*( 2) H 12 0.00027 2.84230 274. RY*( 3) H 12 0.00018 1.81305 275. RY*( 4) H 12 0.00012 2.10573 276. RY*( 5) H 12 0.00006 4.60923 277. RY*( 6) H 12 0.00004 3.17955 278. RY*( 7) H 12 0.00000 3.59001 279. RY*( 8) H 12 0.00001 4.47272 280. RY*( 9) H 12 0.00000 4.35707 281. RY*( 10) H 12 0.00000 3.80415 282. RY*( 11) H 12 0.00001 3.67193 283. RY*( 12) H 12 0.00000 3.96822 284. RY*( 13) H 12 0.00000 3.95920 285. RY*( 1) H 13 0.00082 1.19551 286. RY*( 2) H 13 0.00027 2.79961 287. RY*( 3) H 13 0.00018 1.78301 288. RY*( 4) H 13 0.00013 2.12691 289. RY*( 5) H 13 0.00007 4.39724 290. RY*( 6) H 13 0.00004 3.36606 291. RY*( 7) H 13 0.00002 3.50491 292. RY*( 8) H 13 0.00002 4.40430 293. RY*( 9) H 13 0.00001 4.17968 294. RY*( 10) H 13 0.00000 4.10324 295. RY*( 11) H 13 0.00000 3.52223 296. RY*( 12) H 13 0.00001 4.43626 297. RY*( 13) H 13 0.00001 4.47938 298. RY*( 1) O 14 0.00305 1.20857 299. RY*( 2) O 14 0.00067 1.11830 300. RY*( 3) O 14 0.00026 2.57393 301. RY*( 4) O 14 0.00019 2.17280 302. RY*( 5) O 14 0.00016 2.00310 303. RY*( 6) O 14 0.00007 1.85217 304. RY*( 7) O 14 0.00005 6.05524 305. RY*( 8) O 14 0.00003 3.62918 306. RY*( 9) O 14 0.00000 5.45604 307. RY*( 10) O 14 0.00000 6.36819 308. RY*( 11) O 14 0.00000 1.69341 309. RY*( 12) O 14 0.00000 6.20066 310. RY*( 13) O 14 0.00000 3.33913 311. RY*( 14) O 14 0.00000 6.16625 312. RY*( 15) O 14 0.00000 4.32388 313. RY*( 16) O 14 0.00000 6.08688 314. RY*( 17) O 14 0.00000 3.94543 315. RY*( 18) O 14 0.00000 6.24689 316. RY*( 19) O 14 0.00000 5.38499 317. RY*( 20) O 14 0.00000 5.38786 318. RY*( 21) O 14 0.00000 5.30585 319. RY*( 22) O 14 0.00000 5.19621 320. RY*( 23) O 14 0.00000 5.51451 321. RY*( 24) O 14 0.00000 5.70898 322. RY*( 25) O 14 0.00000 5.58549 323. RY*( 1) H 15 0.00126 0.65891 324. RY*( 2) H 15 0.00024 1.81954 325. RY*( 3) H 15 0.00013 3.87656 326. RY*( 4) H 15 0.00012 3.18254 327. RY*( 5) H 15 0.00007 2.47477 328. RY*( 6) H 15 0.00003 4.25778 329. RY*( 7) H 15 0.00000 3.83900 330. RY*( 8) H 15 0.00000 1.67620 331. RY*( 9) H 15 0.00000 3.64565 332. RY*( 10) H 15 0.00001 3.46924 333. RY*( 11) H 15 0.00000 4.07910 334. RY*( 12) H 15 0.00000 4.12623 335. RY*( 13) H 15 0.00000 4.23331 336. RY*( 1) H 16 0.00062 0.68833 337. RY*( 2) H 16 0.00022 1.77846 338. RY*( 3) H 16 0.00016 2.38100 339. RY*( 4) H 16 0.00013 2.44111 340. RY*( 5) H 16 0.00006 3.50107 341. RY*( 6) H 16 0.00004 3.48086 342. RY*( 7) H 16 0.00000 4.11145 343. RY*( 8) H 16 0.00001 4.18595 344. RY*( 9) H 16 0.00001 3.62418 345. RY*( 10) H 16 0.00000 3.98306 346. RY*( 11) H 16 0.00000 3.86921 347. RY*( 12) H 16 0.00000 4.10389 348. RY*( 13) H 16 0.00000 3.25499 349. RY*( 1) H 17 0.00062 0.68833 350. RY*( 2) H 17 0.00022 1.77846 351. RY*( 3) H 17 0.00016 2.38100 352. RY*( 4) H 17 0.00013 2.44111 353. RY*( 5) H 17 0.00006 3.50107 354. RY*( 6) H 17 0.00004 3.48086 355. RY*( 7) H 17 0.00000 4.11145 356. RY*( 8) H 17 0.00001 4.18595 357. RY*( 9) H 17 0.00001 3.62418 358. RY*( 10) H 17 0.00000 3.98306 359. RY*( 11) H 17 0.00000 3.86921 360. RY*( 12) H 17 0.00000 4.10389 361. RY*( 13) H 17 0.00000 3.25499 362. BD*( 1) C 1 - C 2 0.05658 0.41703 363. BD*( 1) C 1 - H 15 0.00401 0.45422 364. BD*( 1) C 1 - H 16 0.00524 0.42902 365. BD*( 1) C 1 - H 17 0.00524 0.42902 366. BD*( 1) C 2 - C 3 0.07307 0.46050 367. BD*( 1) C 2 - O 14 0.01009 0.68120 368. BD*( 2) C 2 - O 14 0.11220 0.07093 370(v),299(g),364(v),365(v) 369. BD*( 1) C 3 - C 4 0.02230 0.59785 370. BD*( 2) C 3 - C 4 0.36616 0.05176 375(v),380(v),368(v),110(g) 85(g),211(v),135(v) 371. BD*( 1) C 3 - C 8 0.02222 0.59544 372. BD*( 1) C 4 - C 5 0.01497 0.59899 373. BD*( 1) C 4 - H 13 0.01496 0.48444 374. BD*( 1) C 5 - C 6 0.01534 0.59802 375. BD*( 2) C 5 - C 6 0.31940 0.05272 370(v),380(v),161(g),135(g) 376. BD*( 1) C 5 - H 12 0.01456 0.48492 377. BD*( 1) C 6 - C 7 0.01575 0.59563 378. BD*( 1) C 6 - H 11 0.01418 0.48668 379. BD*( 1) C 7 - C 8 0.01395 0.61014 380. BD*( 2) C 7 - C 8 0.28843 0.06100 375(v),370(v),185(g),211(g) 381. BD*( 1) C 7 - H 10 0.01490 0.48866 382. BD*( 1) C 8 - H 9 0.01568 0.50151 ------------------------------- Total Lewis 62.46114 ( 97.5955%) Valence non-Lewis 1.41924 ( 2.2176%) Rydberg non-Lewis 0.11962 ( 0.1869%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-11\SP\RM062X\CC-pVTZ\C8H8O1\BESSELMAN\26-May-2016\0 \\#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\C8 H8O acetophenone\\0,1\C\C,1,1.5093665\C,2,1.4986854,1,118.42628\C,3,1. 3917151,2,122.29471,1,0.,0\C,4,1.3876898,3,120.27438,2,180.,0\C,5,1.38 68542,4,119.90617,3,0.,0\C,6,1.3900921,5,120.08097,4,0.,0\C,3,1.393189 4,4,119.46798,5,0.,0\H,8,1.0813138,3,118.32969,4,180.,0\H,7,1.081517,8 ,120.03273,3,180.,0\H,6,1.0817972,5,119.90454,4,180.,0\H,5,1.0813416,6 ,120.16104,7,180.,0\H,4,1.0815947,5,119.43155,6,180.,0\O,2,1.2075089,1 ,120.9669,3,180.,0\H,1,1.0853306,2,108.72968,3,180.,0\H,1,1.0906203,2, 110.46351,3,-59.435221,0\H,1,1.0906203,2,110.46351,3,59.435221,0\\Vers ion=EM64L-G09RevD.01\State=1-A'\HF=-384.8663471\RMSD=4.480e-09\Dipole= 1.1240514,0.,-0.4045525\Quadrupole=-3.3187905,-2.3806761,5.6994666,0., 1.7621949,0.\PG=CS [SG(C8H6O1),X(H2)]\\@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 18 minutes 26.6 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 07:19:58 2016.