Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262351/Gau-300500.inp" -scrdir="/scratch/webmo-1704971/262351/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 300501. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-May-2025 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------- C6H10O cyclohexanone -------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 O 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51893 B2 1.51893 B3 1.54055 B4 1.5317 B5 1.54055 B6 1.09311 B7 1.09559 B8 1.09681 B9 1.09356 B10 1.09559 B11 1.09311 B12 1.09787 B13 1.09041 B14 1.21156 B15 1.09787 B16 1.09041 A1 115.39018 A2 111.96214 A3 111.72938 A4 111.96214 A5 109.5318 A6 109.00836 A7 109.47403 A8 109.99628 A9 109.00836 A10 109.5318 A11 107.23753 A12 108.58861 A13 122.30485 A14 107.23753 A15 108.58861 D1 48.44283 D2 -51.49964 D3 -48.44283 D4 174.44977 D5 -69.40387 D6 65.08487 D7 -178.19105 D8 69.40387 D9 -174.44977 D10 -71.09022 D11 172.81034 D12 131.43039 D13 71.09022 D14 -172.81034 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 1.518931 3 6 0 1.372216 0.000000 2.170219 4 6 0 2.299113 1.069128 1.561023 5 6 0 2.349676 0.971872 0.033246 6 6 0 0.947788 1.069128 -0.576156 7 1 0 0.992797 0.969695 -1.663807 8 1 0 0.532151 2.061981 -0.371665 9 1 0 2.809509 0.019499 -0.257504 10 1 0 2.988714 1.761959 -0.370814 11 1 0 1.936157 2.061981 1.848832 12 1 0 3.301006 0.969695 1.986725 13 1 0 1.811833 -0.991966 2.002724 14 1 0 1.246562 0.129350 3.245613 15 8 0 -1.024027 0.002266 2.166417 16 1 0 0.339815 -0.991966 -0.325335 17 1 0 -1.025399 0.129350 -0.347591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518931 0.000000 3 C 2.567650 1.518931 0.000000 4 C 2.977541 2.535888 1.540549 0.000000 5 C 2.542954 2.944957 2.542954 1.531705 0.000000 6 C 1.540549 2.535888 2.977541 2.528560 1.531705 7 H 2.166612 3.472143 3.972911 3.480787 2.172812 8 H 2.161732 2.847684 3.379149 2.800571 2.157705 9 H 2.821352 3.324070 2.821352 2.160848 1.096812 10 H 3.489185 3.950702 3.489185 2.165078 1.093559 11 H 3.379149 2.847684 2.161732 1.095595 2.157705 12 H 3.972911 3.472143 2.166612 1.093114 2.172812 13 H 2.877089 2.121507 1.097868 2.163481 2.832804 14 H 3.479174 2.133560 1.090410 2.197473 3.499430 15 O 2.396247 1.211559 2.396247 3.542310 4.107607 16 H 1.097868 2.121507 2.877089 3.412522 2.832804 17 H 1.090410 2.133560 3.479174 3.946944 3.499430 6 7 8 9 10 6 C 0.000000 7 H 1.093114 0.000000 8 H 1.095595 1.753543 0.000000 9 H 2.160848 2.486162 3.061229 0.000000 10 H 2.165078 2.506631 2.474817 1.755312 0.000000 11 H 2.800571 3.797585 2.627136 3.061229 2.474817 12 H 3.480787 4.319052 3.797585 2.486162 2.506631 13 H 3.412522 4.238206 4.074543 2.669654 3.821366 14 H 3.946944 4.987282 4.162950 3.837538 4.333481 15 O 3.542310 4.435552 3.620218 4.535603 5.063216 16 H 2.163481 2.462927 3.060348 2.669654 3.821366 17 H 2.197473 2.551807 2.482257 3.837538 4.333481 11 12 13 14 15 11 H 0.000000 12 H 1.753543 0.000000 13 H 3.060348 2.462927 0.000000 14 H 2.482257 2.551807 1.766820 0.000000 15 O 3.620218 4.435552 3.009551 2.517219 0.000000 16 H 4.074543 4.238206 2.754396 3.851131 3.009551 17 H 4.162950 4.987282 3.851131 4.251226 2.517219 16 17 16 H 0.000000 17 H 1.766820 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 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 0.155681 0.500184 1.283825 2 6 0 -0.407715 1.084590 0.000000 3 6 0 0.155681 0.500184 -1.283825 4 6 0 0.155681 -1.040241 -1.264280 5 6 0 0.822037 -1.591318 -0.000000 6 6 0 0.155681 -1.040241 1.264280 7 1 0 0.657096 -1.417090 2.159526 8 1 0 -0.878773 -1.397737 1.313568 9 1 0 1.885269 -1.321998 -0.000000 10 1 0 0.777975 -2.683989 -0.000000 11 1 0 -0.878773 -1.397737 -1.313568 12 1 0 0.657096 -1.417090 -2.159526 13 1 0 1.189841 0.856707 -1.377198 14 1 0 -0.410034 0.900625 -2.125613 15 8 0 -1.250224 1.955253 0.000000 16 1 0 1.189841 0.856707 1.377198 17 1 0 -0.410034 0.900625 2.125613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2088692 2.4857509 1.7385535 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 155 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 145 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.3333349115 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 249 RedAO= T EigKep= 2.76D-05 NBF= 145 104 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 145 104 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.988263102 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0044 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11334 -10.25836 -10.18199 -10.18198 -10.17931 Alpha occ. eigenvalues -- -10.17929 -10.17848 -1.04609 -0.84047 -0.76357 Alpha occ. eigenvalues -- -0.73453 -0.63600 -0.59993 -0.53830 -0.48528 Alpha occ. eigenvalues -- -0.46812 -0.45754 -0.44639 -0.42746 -0.41305 Alpha occ. eigenvalues -- -0.39888 -0.36808 -0.36570 -0.33962 -0.33824 Alpha occ. eigenvalues -- -0.33479 -0.24822 Alpha virt. eigenvalues -- -0.03071 0.00425 0.01611 0.01715 0.02427 Alpha virt. eigenvalues -- 0.04302 0.04630 0.05586 0.06147 0.06577 Alpha virt. eigenvalues -- 0.08619 0.08830 0.09111 0.09907 0.10179 Alpha virt. eigenvalues -- 0.10336 0.10868 0.13269 0.14005 0.14173 Alpha virt. eigenvalues -- 0.15204 0.15829 0.15917 0.17354 0.17491 Alpha virt. eigenvalues -- 0.18812 0.19350 0.20525 0.21064 0.22478 Alpha virt. eigenvalues -- 0.22864 0.23757 0.24199 0.25474 0.26004 Alpha virt. eigenvalues -- 0.26967 0.27721 0.28472 0.30134 0.30761 Alpha virt. eigenvalues -- 0.31247 0.32371 0.33068 0.33399 0.37710 Alpha virt. eigenvalues -- 0.39217 0.41590 0.42309 0.43441 0.44144 Alpha virt. eigenvalues -- 0.47193 0.47979 0.49537 0.49644 0.51307 Alpha virt. eigenvalues -- 0.54762 0.55227 0.55729 0.58181 0.59874 Alpha virt. eigenvalues -- 0.60936 0.61994 0.63502 0.64212 0.65202 Alpha virt. eigenvalues -- 0.65523 0.65693 0.67507 0.68299 0.70853 Alpha virt. eigenvalues -- 0.71429 0.72297 0.72531 0.72870 0.75177 Alpha virt. eigenvalues -- 0.79209 0.80704 0.80895 0.85853 0.86673 Alpha virt. eigenvalues -- 0.88543 0.91672 0.92899 0.96919 0.98081 Alpha virt. eigenvalues -- 0.99853 1.06191 1.07589 1.08518 1.11188 Alpha virt. eigenvalues -- 1.14763 1.16356 1.18617 1.19268 1.22729 Alpha virt. eigenvalues -- 1.23005 1.25259 1.26095 1.26610 1.27897 Alpha virt. eigenvalues -- 1.30635 1.31446 1.31579 1.34494 1.34821 Alpha virt. eigenvalues -- 1.36294 1.36335 1.37983 1.41671 1.47604 Alpha virt. eigenvalues -- 1.47819 1.52051 1.53066 1.66460 1.72270 Alpha virt. eigenvalues -- 1.73127 1.75273 1.76179 1.77137 1.78039 Alpha virt. eigenvalues -- 1.83742 1.87732 1.92208 1.92999 1.96384 Alpha virt. eigenvalues -- 1.99113 2.00663 2.06240 2.12546 2.16016 Alpha virt. eigenvalues -- 2.18065 2.19719 2.20683 2.25435 2.29661 Alpha virt. eigenvalues -- 2.30738 2.31283 2.32087 2.33393 2.34474 Alpha virt. eigenvalues -- 2.35093 2.47722 2.48476 2.48896 2.53847 Alpha virt. eigenvalues -- 2.55370 2.56239 2.57126 2.65430 2.69870 Alpha virt. eigenvalues -- 2.72277 2.73858 2.73992 2.80164 2.81522 Alpha virt. eigenvalues -- 2.82476 2.83411 2.84365 2.91132 2.94129 Alpha virt. eigenvalues -- 2.95032 2.96887 3.02330 3.21823 3.26080 Alpha virt. eigenvalues -- 3.26360 3.28112 3.30962 3.33362 3.33385 Alpha virt. eigenvalues -- 3.38767 3.42026 3.43631 3.44630 3.46819 Alpha virt. eigenvalues -- 3.49355 3.49837 3.52354 3.52658 3.56107 Alpha virt. eigenvalues -- 3.58326 3.59566 3.61179 3.65423 3.65434 Alpha virt. eigenvalues -- 3.67559 3.68411 3.69994 3.70221 3.72943 Alpha virt. eigenvalues -- 3.77386 3.82764 3.85424 3.88404 3.96609 Alpha virt. eigenvalues -- 3.98861 4.21083 4.21988 4.22875 4.27495 Alpha virt. eigenvalues -- 4.28376 4.30282 4.37971 4.44582 4.49901 Alpha virt. eigenvalues -- 4.51131 4.55130 5.10805 5.34502 6.00425 Alpha virt. eigenvalues -- 6.83142 6.85099 7.07200 7.23526 7.25035 Alpha virt. eigenvalues -- 23.83232 23.96138 23.96570 24.00345 24.05014 Alpha virt. eigenvalues -- 24.06083 50.03243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.11334 -10.25836 -10.18199 -10.18198 -10.17931 1 1 C 1S -0.00001 0.00085 0.01673 -0.01554 0.39777 2 2S 0.00005 0.00068 0.01368 -0.01277 0.32713 3 2PX -0.00006 -0.00017 -0.00003 -0.00004 -0.00008 4 2PY 0.00007 0.00014 -0.00029 0.00029 -0.00013 5 2PZ -0.00005 -0.00040 -0.00005 0.00002 0.00001 6 3S -0.00021 0.00034 0.00147 -0.00040 0.01619 7 3PX 0.00026 0.00028 0.00004 0.00013 0.00048 8 3PY -0.00033 -0.00001 0.00017 -0.00050 0.00084 9 3PZ 0.00043 0.00088 0.00030 -0.00035 -0.00088 10 4S 0.00068 0.00608 0.00257 -0.00772 -0.01688 11 4PX 0.00248 0.00282 -0.00066 -0.00055 0.00263 12 4PY -0.00163 -0.00100 0.00119 0.00214 0.00158 13 4PZ -0.00296 -0.00255 0.00190 0.00226 0.00498 14 5S -0.00557 0.00649 0.00521 -0.00576 -0.00079 15 5PX 0.00065 0.00056 -0.00074 0.00066 -0.00107 16 5PY 0.00262 -0.00444 -0.00013 0.00085 0.00063 17 5PZ -0.00069 0.00061 -0.00094 0.00103 -0.00046 18 6D 0 -0.00012 0.00001 -0.00002 0.00005 0.00015 19 6D+1 -0.00001 0.00009 0.00003 -0.00000 0.00007 20 6D-1 0.00000 -0.00002 0.00006 0.00003 0.00008 21 6D+2 -0.00000 0.00000 -0.00011 0.00003 0.00005 22 6D-2 -0.00003 -0.00006 0.00002 0.00001 -0.00014 23 7D 0 0.00103 -0.00104 0.00046 -0.00072 -0.00005 24 7D+1 -0.00056 -0.00104 -0.00107 0.00029 -0.00063 25 7D-1 0.00064 0.00069 -0.00032 -0.00088 -0.00028 26 7D+2 0.00009 0.00040 0.00099 -0.00115 0.00116 27 7D-2 0.00065 0.00079 -0.00062 -0.00027 0.00168 28 2 C 1S 0.00000 0.56299 -0.00003 0.00000 0.00000 29 2S -0.00003 0.46311 -0.00001 0.00000 0.00000 30 2PX -0.00020 0.00002 0.00003 0.00000 0.00000 31 2PY 0.00025 0.00010 -0.00003 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00057 33 3S 0.00098 0.02194 -0.00021 0.00000 0.00000 34 3PX -0.00024 -0.00346 -0.00031 0.00000 0.00000 35 3PY 0.00010 0.00308 0.00052 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00042 -0.00050 37 4S 0.01247 0.00124 0.00152 0.00000 0.00000 38 4PX -0.01008 -0.01159 0.00088 0.00000 0.00000 39 4PY 0.01053 0.01204 -0.00260 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00034 0.00659 41 5S -0.00347 0.00843 -0.00218 0.00000 0.00000 42 5PX -0.00088 -0.00038 -0.00044 0.00000 0.00000 43 5PY -0.00050 0.00231 -0.00138 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00066 -0.00265 45 6D 0 -0.00007 -0.00032 0.00008 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00007 0.00022 47 6D-1 0.00000 0.00000 0.00000 -0.00002 -0.00022 48 6D+2 -0.00003 -0.00013 0.00019 0.00000 0.00000 49 6D-2 0.00022 -0.00132 0.00001 0.00000 0.00000 50 7D 0 0.00166 -0.00173 -0.00078 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00014 -0.00341 52 7D-1 0.00000 0.00000 0.00000 -0.00063 0.00315 53 7D+2 0.00017 0.00019 -0.00179 0.00000 0.00000 54 7D-2 -0.00017 -0.00257 -0.00024 0.00000 0.00000 55 3 C 1S -0.00001 0.00085 0.01673 0.01554 -0.39777 56 2S 0.00005 0.00068 0.01368 0.01277 -0.32713 57 2PX -0.00006 -0.00017 -0.00003 0.00004 0.00008 58 2PY 0.00007 0.00014 -0.00029 -0.00029 0.00013 59 2PZ 0.00005 0.00040 0.00005 0.00002 0.00001 60 3S -0.00021 0.00034 0.00147 0.00040 -0.01619 61 3PX 0.00026 0.00028 0.00004 -0.00013 -0.00048 62 3PY -0.00033 -0.00001 0.00017 0.00050 -0.00084 63 3PZ -0.00043 -0.00088 -0.00030 -0.00035 -0.00088 64 4S 0.00068 0.00608 0.00257 0.00772 0.01688 65 4PX 0.00248 0.00282 -0.00066 0.00055 -0.00263 66 4PY -0.00163 -0.00100 0.00119 -0.00214 -0.00158 67 4PZ 0.00296 0.00255 -0.00190 0.00226 0.00498 68 5S -0.00557 0.00649 0.00521 0.00576 0.00079 69 5PX 0.00065 0.00056 -0.00074 -0.00066 0.00107 70 5PY 0.00262 -0.00444 -0.00013 -0.00085 -0.00063 71 5PZ 0.00069 -0.00061 0.00094 0.00103 -0.00046 72 6D 0 -0.00012 0.00001 -0.00002 -0.00005 -0.00015 73 6D+1 0.00001 -0.00009 -0.00003 -0.00000 0.00007 74 6D-1 -0.00000 0.00002 -0.00006 0.00003 0.00008 75 6D+2 -0.00000 0.00000 -0.00011 -0.00003 -0.00005 76 6D-2 -0.00003 -0.00006 0.00002 -0.00001 0.00014 77 7D 0 0.00103 -0.00104 0.00046 0.00072 0.00005 78 7D+1 0.00056 0.00104 0.00107 0.00029 -0.00063 79 7D-1 -0.00064 -0.00069 0.00032 -0.00088 -0.00028 80 7D+2 0.00009 0.00040 0.00099 0.00115 -0.00116 81 7D-2 0.00065 0.00079 -0.00062 0.00027 -0.00168 82 4 C 1S -0.00000 -0.00001 0.39732 0.39779 0.01555 83 2S 0.00001 0.00000 0.32682 0.32721 0.01280 84 2PX -0.00003 -0.00008 0.00008 0.00013 0.00008 85 2PY -0.00000 0.00005 0.00020 0.00020 -0.00024 86 2PZ 0.00003 0.00002 0.00017 0.00006 -0.00006 87 3S -0.00021 -0.00030 0.01473 0.01505 0.00086 88 3PX 0.00020 0.00049 -0.00027 -0.00068 -0.00026 89 3PY 0.00001 -0.00046 -0.00065 -0.00057 0.00026 90 3PZ -0.00019 -0.00028 -0.00097 -0.00014 0.00058 91 4S 0.00148 0.00086 -0.00883 -0.01253 -0.00857 92 4PX -0.00068 -0.00116 -0.00018 -0.00025 0.00118 93 4PY 0.00058 0.00071 -0.00187 -0.00341 -0.00264 94 4PZ 0.00028 0.00100 -0.00382 -0.00497 -0.00275 95 5S 0.00523 -0.01600 -0.01283 -0.00651 0.00006 96 5PX -0.00065 -0.00105 0.00036 0.00128 0.00013 97 5PY 0.00208 -0.00274 0.00066 -0.00075 -0.00064 98 5PZ -0.00051 -0.00085 -0.00187 -0.00062 0.00017 99 6D 0 0.00000 -0.00004 0.00001 0.00016 0.00007 100 6D+1 0.00002 0.00007 0.00002 -0.00003 -0.00001 101 6D-1 -0.00002 -0.00009 0.00008 0.00019 0.00005 102 6D+2 -0.00001 0.00005 -0.00001 0.00006 0.00005 103 6D-2 0.00004 0.00004 0.00006 0.00001 -0.00000 104 7D 0 0.00009 0.00121 0.00049 -0.00063 -0.00062 105 7D+1 -0.00032 -0.00098 -0.00191 -0.00063 0.00033 106 7D-1 0.00004 0.00080 0.00120 -0.00031 -0.00085 107 7D+2 0.00000 -0.00020 0.00137 0.00113 -0.00103 108 7D-2 -0.00014 -0.00021 -0.00047 0.00065 -0.00057 109 5 C 1S 0.00000 0.00003 0.02612 0.00000 0.00000 110 2S -0.00003 -0.00002 0.02138 0.00000 0.00000 111 2PX 0.00001 -0.00005 -0.00029 0.00000 0.00000 112 2PY -0.00003 -0.00001 0.00029 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 -0.00046 0.00002 114 3S 0.00034 0.00050 0.00181 0.00000 0.00000 115 3PX -0.00012 0.00001 0.00051 0.00000 0.00000 116 3PY 0.00019 0.00009 -0.00092 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00031 -0.00022 118 4S -0.00121 -0.00046 0.01014 0.00000 0.00000 119 4PX -0.00001 0.00120 -0.00059 0.00000 0.00000 120 4PY -0.00153 -0.00322 0.00033 0.00000 0.00000 121 4PZ 0.00000 0.00000 0.00000 -0.00125 -0.00012 122 5S 0.00220 0.01188 0.01892 0.00000 0.00000 123 5PX -0.00003 -0.00093 -0.00364 0.00000 0.00000 124 5PY -0.00048 0.00205 0.00199 0.00000 0.00000 125 5PZ 0.00000 0.00000 0.00000 0.00025 0.00096 126 6D 0 -0.00001 -0.00006 0.00010 0.00000 0.00000 127 6D+1 0.00000 0.00000 0.00000 0.00007 0.00007 128 6D-1 0.00000 0.00000 0.00000 -0.00008 -0.00001 129 6D+2 -0.00001 0.00000 0.00005 0.00000 0.00000 130 6D-2 -0.00000 -0.00008 -0.00009 0.00000 0.00000 131 7D 0 0.00022 0.00087 -0.00221 0.00000 0.00000 132 7D+1 0.00000 0.00000 0.00000 -0.00110 -0.00040 133 7D-1 0.00000 0.00000 0.00000 0.00084 -0.00052 134 7D+2 -0.00021 -0.00056 -0.00138 0.00000 0.00000 135 7D-2 -0.00006 0.00086 0.00132 0.00000 0.00000 136 6 C 1S -0.00000 -0.00001 0.39732 -0.39779 -0.01555 137 2S 0.00001 0.00000 0.32682 -0.32721 -0.01280 138 2PX -0.00003 -0.00008 0.00008 -0.00013 -0.00008 139 2PY -0.00000 0.00005 0.00020 -0.00020 0.00024 140 2PZ -0.00003 -0.00002 -0.00017 0.00006 -0.00006 141 3S -0.00021 -0.00030 0.01473 -0.01505 -0.00086 142 3PX 0.00020 0.00049 -0.00027 0.00068 0.00026 143 3PY 0.00001 -0.00046 -0.00065 0.00057 -0.00026 144 3PZ 0.00019 0.00028 0.00097 -0.00014 0.00058 145 4S 0.00148 0.00086 -0.00883 0.01253 0.00857 146 4PX -0.00068 -0.00116 -0.00018 0.00025 -0.00118 147 4PY 0.00058 0.00071 -0.00187 0.00341 0.00264 148 4PZ -0.00028 -0.00100 0.00382 -0.00497 -0.00275 149 5S 0.00523 -0.01600 -0.01283 0.00651 -0.00006 150 5PX -0.00065 -0.00105 0.00036 -0.00128 -0.00013 151 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0.22075 122 5S 0.08850 123 5PX -0.01138 124 5PY 0.02926 125 5PZ -0.03572 126 6D 0 0.00403 127 6D+1 0.00269 128 6D-1 0.00213 129 6D+2 0.00444 130 6D-2 0.00104 131 7D 0 0.03038 132 7D+1 0.01745 133 7D-1 0.01571 134 7D+2 0.01592 135 7D-2 0.00614 136 6 C 1S 1.10321 137 2S 0.88542 138 2PX 0.22274 139 2PY 0.20708 140 2PZ 0.21909 141 3S 0.74804 142 3PX 0.49227 143 3PY 0.49095 144 3PZ 0.49959 145 4S 0.40776 146 4PX 0.28321 147 4PY 0.23917 148 4PZ 0.25612 149 5S 0.04259 150 5PX 0.00794 151 5PY -0.03582 152 5PZ -0.00289 153 6D 0 0.00348 154 6D+1 0.00250 155 6D-1 0.00236 156 6D+2 0.00380 157 6D-2 0.00209 158 7D 0 0.01679 159 7D+1 0.00954 160 7D-1 0.02308 161 7D+2 0.01879 162 7D-2 0.01804 163 7 H 1S 0.28157 164 2S 0.50825 165 3S 0.07734 166 4PX 0.00674 167 4PY 0.00593 168 4PZ 0.01227 169 8 H 1S 0.28133 170 2S 0.50461 171 3S 0.07752 172 4PX 0.01398 173 4PY 0.00564 174 4PZ 0.00482 175 9 H 1S 0.28112 176 2S 0.50946 177 3S 0.08248 178 4PX 0.01493 179 4PY 0.00521 180 4PZ 0.00428 181 10 H 1S 0.28142 182 2S 0.50691 183 3S 0.07918 184 4PX 0.00492 185 4PY 0.01556 186 4PZ 0.00438 187 11 H 1S 0.28133 188 2S 0.50461 189 3S 0.07752 190 4PX 0.01398 191 4PY 0.00564 192 4PZ 0.00482 193 12 H 1S 0.28157 194 2S 0.50825 195 3S 0.07734 196 4PX 0.00674 197 4PY 0.00593 198 4PZ 0.01227 199 13 H 1S 0.27688 200 2S 0.50515 201 3S 0.06928 202 4PX 0.01392 203 4PY 0.00596 204 4PZ 0.00507 205 14 H 1S 0.28002 206 2S 0.49947 207 3S 0.06517 208 4PX 0.00755 209 4PY 0.00642 210 4PZ 0.01142 211 15 O 1S 1.08395 212 2S 0.90897 213 2PX 0.28648 214 2PY 0.28852 215 2PZ 0.39369 216 3S 1.01700 217 3PX 0.60531 218 3PY 0.60995 219 3PZ 0.78517 220 4S 0.90514 221 4PX 0.40949 222 4PY 0.40917 223 4PZ 0.60086 224 5S 0.05315 225 5PX 0.00361 226 5PY -0.00285 227 5PZ 0.04855 228 6D 0 0.00054 229 6D+1 0.00028 230 6D-1 0.00030 231 6D+2 0.00074 232 6D-2 0.00150 233 7D 0 0.00216 234 7D+1 0.00385 235 7D-1 0.00402 236 7D+2 0.01299 237 7D-2 0.00545 238 16 H 1S 0.27688 239 2S 0.50515 240 3S 0.06928 241 4PX 0.01392 242 4PY 0.00596 243 4PZ 0.00507 244 17 H 1S 0.28002 245 2S 0.49947 246 3S 0.06517 247 4PX 0.00755 248 4PY 0.00642 249 4PZ 0.01142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.145024 0.252305 -0.064150 0.021440 -0.082521 0.260930 2 C 0.252305 4.891623 0.252305 -0.055982 0.079030 -0.055982 3 C -0.064150 0.252305 5.145024 0.260930 -0.082521 0.021440 4 C 0.021440 -0.055982 0.260930 5.132149 0.163077 0.000596 5 C -0.082521 0.079030 -0.082521 0.163077 5.240121 0.163077 6 C 0.260930 -0.055982 0.021440 0.000596 0.163077 5.132149 7 H -0.024444 0.005018 -0.010591 0.015436 -0.034909 0.406118 8 H -0.060337 -0.004412 0.013612 -0.012478 -0.038360 0.442515 9 H -0.001088 0.003869 -0.001088 -0.066121 0.472005 -0.066121 10 H 0.011788 -0.009121 0.011788 -0.024456 0.394296 -0.024456 11 H 0.013612 -0.004412 -0.060337 0.442515 -0.038360 -0.012478 12 H -0.010591 0.005018 -0.024444 0.406118 -0.034909 0.015436 13 H 0.010682 -0.050939 0.432784 -0.063967 0.003820 0.002485 14 H -0.008177 -0.042813 0.432282 -0.021424 0.009314 -0.006149 15 O -0.071017 0.463535 -0.071017 -0.027218 0.006983 -0.027218 16 H 0.432784 -0.050939 0.010682 0.002485 0.003820 -0.063967 17 H 0.432282 -0.042813 -0.008177 -0.006149 0.009314 -0.021424 7 8 9 10 11 12 1 C -0.024444 -0.060337 -0.001088 0.011788 0.013612 -0.010591 2 C 0.005018 -0.004412 0.003869 -0.009121 -0.004412 0.005018 3 C -0.010591 0.013612 -0.001088 0.011788 -0.060337 -0.024444 4 C 0.015436 -0.012478 -0.066121 -0.024456 0.442515 0.406118 5 C -0.034909 -0.038360 0.472005 0.394296 -0.038360 -0.034909 6 C 0.406118 0.442515 -0.066121 -0.024456 -0.012478 0.015436 7 H 0.598718 -0.037977 -0.006390 -0.004445 -0.000010 -0.000441 8 H -0.037977 0.583069 0.007239 -0.007463 0.000283 -0.000010 9 H -0.006390 0.007239 0.593074 -0.039128 0.007239 -0.006390 10 H -0.004445 -0.007463 -0.039128 0.596111 -0.007463 -0.004445 11 H -0.000010 0.000283 0.007239 -0.007463 0.583069 -0.037977 12 H -0.000441 -0.000010 -0.006390 -0.004445 -0.037977 0.598718 13 H 0.000038 -0.000395 0.000408 -0.000128 0.007420 -0.008999 14 H 0.000111 -0.000018 0.000001 -0.000273 -0.005645 -0.004375 15 O -0.000759 0.000864 -0.000442 0.000164 0.000864 -0.000759 16 H -0.008999 0.007420 0.000408 -0.000128 -0.000395 0.000038 17 H -0.004375 -0.005645 0.000001 -0.000273 -0.000018 0.000111 13 14 15 16 17 1 C 0.010682 -0.008177 -0.071017 0.432784 0.432282 2 C -0.050939 -0.042813 0.463535 -0.050939 -0.042813 3 C 0.432784 0.432282 -0.071017 0.010682 -0.008177 4 C -0.063967 -0.021424 -0.027218 0.002485 -0.006149 5 C 0.003820 0.009314 0.006983 0.003820 0.009314 6 C 0.002485 -0.006149 -0.027218 -0.063967 -0.021424 7 H 0.000038 0.000111 -0.000759 -0.008999 -0.004375 8 H -0.000395 -0.000018 0.000864 0.007420 -0.005645 9 H 0.000408 0.000001 -0.000442 0.000408 0.000001 10 H -0.000128 -0.000273 0.000164 -0.000128 -0.000273 11 H 0.007420 -0.005645 0.000864 -0.000395 -0.000018 12 H -0.008999 -0.004375 -0.000759 0.000038 0.000111 13 H 0.577730 -0.032795 0.000650 -0.002538 0.000012 14 H -0.032795 0.549195 0.001007 0.000012 -0.000203 15 O 0.000650 0.001007 8.160706 0.000650 0.001007 16 H -0.002538 0.000012 0.000650 0.577730 -0.032795 17 H 0.000012 -0.000203 0.001007 -0.032795 0.549195 Mulliken charges: 1 1 C -0.258520 2 C 0.364712 3 C -0.258520 4 C -0.166951 5 C -0.233277 6 C -0.166951 7 H 0.107901 8 H 0.112092 9 H 0.102525 10 H 0.107633 11 H 0.112092 12 H 0.107901 13 H 0.123733 14 H 0.129948 15 O -0.437998 16 H 0.123733 17 H 0.129948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004839 2 C 0.364712 3 C -0.004839 4 C 0.053042 5 C -0.023120 6 C 0.053042 15 O -0.437998 Electronic spatial extent (au): = 749.5437 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2270 Y= -2.6170 Z= -0.0000 Tot= 3.4363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0621 YY= -49.6520 ZZ= -41.9681 XY= 5.1958 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1680 YY= -3.7579 ZZ= 3.9259 XY= 5.1958 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3930 YYY= -9.9840 ZZZ= 0.0000 XYY= 9.4603 XXY= -4.5128 XXZ= -0.0000 XZZ= -0.8718 YZZ= 2.3857 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.4188 YYYY= -494.2927 ZZZZ= -356.9052 XXXY= 89.7285 XXXZ= 0.0000 YYYX= 100.2610 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3216 XXZZ= -88.5543 YYZZ= -139.0342 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 24.0450 N-N= 3.093333349115D+02 E-N=-1.340062892010D+03 KE= 3.086271839537D+02 Symmetry A' KE= 2.222673870997D+02 Symmetry A" KE= 8.635979685394D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.113342 29.127033 2 O -10.258360 15.956827 3 O -10.181986 15.956184 4 O -10.181982 15.956284 5 O -10.179313 15.953632 6 O -10.179294 15.955371 7 O -10.178479 15.956277 8 O -1.046087 2.685541 9 O -0.840470 1.349595 10 O -0.763568 1.399444 11 O -0.734530 1.536546 12 O -0.636005 1.383294 13 O -0.599928 1.390640 14 O -0.538298 1.282549 15 O -0.485277 1.268081 16 O -0.468124 1.125630 17 O -0.457544 1.449849 18 O -0.446387 1.242766 19 O -0.427455 1.356251 20 O -0.413048 1.677273 21 O -0.398875 1.174080 22 O -0.368084 1.544769 23 O -0.365696 1.174993 24 O -0.339618 1.212245 25 O -0.338239 1.424147 26 O -0.334794 1.542146 27 O -0.248225 2.232145 28 V -0.030711 1.488673 29 V 0.004253 0.592188 30 V 0.016105 0.398474 31 V 0.017149 0.292110 32 V 0.024271 0.312744 33 V 0.043018 0.292702 34 V 0.046297 0.306505 35 V 0.055855 0.278727 36 V 0.061466 0.337419 37 V 0.065766 0.276868 38 V 0.086192 0.449032 39 V 0.088298 0.337370 40 V 0.091109 0.394394 41 V 0.099066 0.270239 42 V 0.101794 0.252702 43 V 0.103358 0.335458 44 V 0.108678 0.295950 45 V 0.132687 0.526702 46 V 0.140052 0.459940 47 V 0.141726 0.375366 48 V 0.152037 0.422798 49 V 0.158290 0.395399 50 V 0.159171 0.514314 51 V 0.173542 0.536307 52 V 0.174906 0.638118 53 V 0.188122 0.759200 54 V 0.193502 1.062206 55 V 0.205250 1.049547 56 V 0.210637 0.669904 57 V 0.224785 1.027661 58 V 0.228639 1.367415 59 V 0.237570 1.038139 60 V 0.241994 0.921449 61 V 0.254744 1.039594 62 V 0.260041 1.189388 63 V 0.269666 1.190489 64 V 0.277206 0.804129 65 V 0.284717 1.069330 66 V 0.301341 1.052171 67 V 0.307609 0.892836 68 V 0.312470 0.685667 69 V 0.323712 0.825281 70 V 0.330676 0.991986 71 V 0.333989 1.105819 72 V 0.377099 1.040423 73 V 0.392173 1.077727 74 V 0.415897 1.098111 75 V 0.423093 0.972591 76 V 0.434407 1.101015 77 V 0.441438 1.113288 78 V 0.471930 1.198234 79 V 0.479794 1.852617 80 V 0.495368 1.561990 81 V 0.496439 1.305794 82 V 0.513072 1.579437 83 V 0.547620 1.678047 84 V 0.552274 1.655771 85 V 0.557287 1.686552 86 V 0.581815 1.628350 87 V 0.598745 1.737631 88 V 0.609359 1.434526 89 V 0.619942 1.729813 90 V 0.635020 1.507013 91 V 0.642123 1.659108 92 V 0.652016 1.675191 93 V 0.655229 1.975056 94 V 0.656934 1.572261 95 V 0.675072 1.532200 96 V 0.682993 1.724259 97 V 0.708534 1.868153 98 V 0.714290 1.768701 99 V 0.722970 1.861351 100 V 0.725312 1.831597 101 V 0.728703 1.857526 102 V 0.751766 1.749562 103 V 0.792092 2.124849 104 V 0.807038 2.011820 105 V 0.808949 1.491484 106 V 0.858526 1.677531 107 V 0.866729 1.498798 108 V 0.885426 1.696918 109 V 0.916718 1.514169 110 V 0.928986 1.728609 111 V 0.969193 1.560555 112 V 0.980806 1.725814 113 V 0.998530 1.846115 114 V 1.061910 1.757126 115 V 1.075888 1.913260 116 V 1.085178 1.834244 117 V 1.111879 2.093248 118 V 1.147631 2.184628 119 V 1.163561 2.002845 120 V 1.186166 2.242779 121 V 1.192680 1.997889 122 V 1.227295 2.231239 123 V 1.230046 1.986784 124 V 1.252588 2.233548 125 V 1.260950 2.307674 126 V 1.266095 2.214957 127 V 1.278966 2.312240 128 V 1.306346 2.181778 129 V 1.314458 2.251782 130 V 1.315789 2.247406 131 V 1.344938 2.354181 132 V 1.348207 2.190012 133 V 1.362940 2.593840 134 V 1.363347 2.272279 135 V 1.379825 2.541724 136 V 1.416715 2.514015 137 V 1.476035 2.830191 138 V 1.478191 2.614154 139 V 1.520505 2.946813 140 V 1.530658 2.774178 141 V 1.664601 2.752271 142 V 1.722697 2.564799 143 V 1.731269 2.608117 144 V 1.752727 2.534966 145 V 1.761794 2.523350 146 V 1.771374 2.627143 147 V 1.780391 2.799904 148 V 1.837422 2.663137 149 V 1.877321 2.788204 150 V 1.922076 2.654784 151 V 1.929986 3.130603 152 V 1.963836 2.670282 153 V 1.991134 3.576842 154 V 2.006635 3.187005 155 V 2.062398 2.896526 156 V 2.125458 3.200404 157 V 2.160160 3.751673 158 V 2.180647 3.308778 159 V 2.197191 3.794591 160 V 2.206832 3.485880 161 V 2.254355 3.480658 162 V 2.296612 3.760824 163 V 2.307377 4.018123 164 V 2.312825 3.864095 165 V 2.320869 3.576768 166 V 2.333931 3.873266 167 V 2.344738 4.155670 168 V 2.350928 3.996398 169 V 2.477224 4.240453 170 V 2.484763 3.767802 171 V 2.488964 3.679576 172 V 2.538472 3.881128 173 V 2.553698 3.717735 174 V 2.562395 3.977294 175 V 2.571262 3.787226 176 V 2.654296 3.709186 177 V 2.698697 4.175406 178 V 2.722770 4.152085 179 V 2.738584 4.304432 180 V 2.739918 4.245210 181 V 2.801643 5.208316 182 V 2.815220 5.011963 183 V 2.824760 5.381585 184 V 2.834110 5.245001 185 V 2.843651 4.306591 186 V 2.911316 4.392869 187 V 2.941287 4.767210 188 V 2.950323 5.783791 189 V 2.968869 5.517054 190 V 3.023302 5.697371 191 V 3.218231 5.736189 192 V 3.260800 6.019959 193 V 3.263599 5.972956 194 V 3.281125 6.324196 195 V 3.309617 5.936679 196 V 3.333623 5.642451 197 V 3.333852 5.582640 198 V 3.387674 6.057594 199 V 3.420264 5.270522 200 V 3.436309 5.913651 201 V 3.446303 5.404022 202 V 3.468188 5.568468 203 V 3.493549 5.220875 204 V 3.498368 5.414239 205 V 3.523536 5.431080 206 V 3.526582 5.728013 207 V 3.561074 5.788906 208 V 3.583258 5.805873 209 V 3.595661 5.493346 210 V 3.611793 5.454947 211 V 3.654227 5.916369 212 V 3.654341 5.676586 213 V 3.675592 5.859522 214 V 3.684107 5.824998 215 V 3.699939 6.017733 216 V 3.702210 5.932677 217 V 3.729430 5.682097 218 V 3.773857 5.561027 219 V 3.827639 5.897801 220 V 3.854237 5.822059 221 V 3.884038 5.848920 222 V 3.966087 5.893665 223 V 3.988606 6.095857 224 V 4.210833 6.095162 225 V 4.219878 6.449788 226 V 4.228752 6.368290 227 V 4.274946 6.342827 228 V 4.283763 6.540630 229 V 4.302819 6.862981 230 V 4.379707 6.843730 231 V 4.445821 7.120803 232 V 4.499010 7.284820 233 V 4.511313 7.382081 234 V 4.551298 7.451867 235 V 5.108053 11.825722 236 V 5.345017 11.785906 237 V 6.004249 12.347407 238 V 6.831417 10.218300 239 V 6.850988 10.250264 240 V 7.072005 10.474064 241 V 7.235255 10.672761 242 V 7.250349 10.633288 243 V 23.832319 60.251973 244 V 23.961382 60.348367 245 V 23.965703 60.365617 246 V 24.003452 60.395219 247 V 24.050143 60.401821 248 V 24.060827 60.453581 249 V 50.032434 123.682312 Total kinetic energy from orbitals= 3.086271839537D+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: C6H10O cyclohexanone Storage needed: 187136 in NPA, 249067 in NBO ( 104855985 available) GSVD: LWork= 26631 too small for GESVD, short by 42930 words or 42930 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.03841 2 C 1 S Val( 2S) 1.04995 -0.24399 3 C 1 S Ryd( 4S) 0.00131 1.04416 4 C 1 S Ryd( 3S) 0.00051 0.92804 5 C 1 S Ryd( 5S) 0.00000 23.22284 6 C 1 px Val( 2p) 1.19320 -0.10327 7 C 1 px Ryd( 4p) 0.00306 0.71625 8 C 1 px Ryd( 3p) 0.00017 0.30486 9 C 1 px Ryd( 5p) 0.00005 3.23059 10 C 1 py Val( 2p) 1.07129 -0.09551 11 C 1 py Ryd( 4p) 0.00233 0.62434 12 C 1 py Ryd( 3p) 0.00052 0.46780 13 C 1 py Ryd( 5p) 0.00012 3.15646 14 C 1 pz Val( 2p) 1.14221 -0.10640 15 C 1 pz Ryd( 4p) 0.00332 0.64536 16 C 1 pz Ryd( 3p) 0.00050 0.35856 17 C 1 pz Ryd( 5p) 0.00010 3.27804 18 C 1 dxy Ryd( 3d) 0.00063 1.47096 19 C 1 dxy Ryd( 4d) 0.00024 3.22745 20 C 1 dxz Ryd( 3d) 0.00104 1.52076 21 C 1 dxz Ryd( 4d) 0.00015 3.27157 22 C 1 dyz Ryd( 3d) 0.00082 1.51812 23 C 1 dyz Ryd( 4d) 0.00030 3.32053 24 C 1 dx2y2 Ryd( 3d) 0.00136 1.58454 25 C 1 dx2y2 Ryd( 4d) 0.00004 3.41069 26 C 1 dz2 Ryd( 3d) 0.00169 1.57847 27 C 1 dz2 Ryd( 4d) 0.00015 3.41132 28 C 2 S Cor( 1S) 1.99932 -10.13346 29 C 2 S Val( 2S) 0.85417 -0.16339 30 C 2 S Ryd( 3S) 0.00588 0.81870 31 C 2 S Ryd( 4S) 0.00022 4.54872 32 C 2 S Ryd( 5S) 0.00001 18.80915 33 C 2 px Val( 2p) 0.75272 -0.05898 34 C 2 px Ryd( 4p) 0.00913 0.83305 35 C 2 px Ryd( 3p) 0.00057 0.48421 36 C 2 px Ryd( 5p) 0.00009 2.70445 37 C 2 py Val( 2p) 0.75715 -0.05705 38 C 2 py Ryd( 4p) 0.01075 0.91073 39 C 2 py Ryd( 3p) 0.00089 0.49517 40 C 2 py Ryd( 5p) 0.00013 2.84228 41 C 2 pz Val( 2p) 1.00428 -0.05387 42 C 2 pz Ryd( 4p) 0.00272 1.27320 43 C 2 pz Ryd( 3p) 0.00090 0.45861 44 C 2 pz Ryd( 5p) 0.00012 2.46208 45 C 2 dxy Ryd( 4d) 0.00070 3.37264 46 C 2 dxy Ryd( 3d) 0.00109 1.77231 47 C 2 dxz Ryd( 4d) 0.00098 3.03655 48 C 2 dxz Ryd( 3d) 0.00014 2.02713 49 C 2 dyz Ryd( 4d) 0.00109 3.04639 50 C 2 dyz Ryd( 3d) 0.00016 2.13027 51 C 2 dx2y2 Ryd( 4d) 0.00103 3.10108 52 C 2 dx2y2 Ryd( 3d) 0.00012 1.71061 53 C 2 dz2 Ryd( 4d) 0.00070 3.10797 54 C 2 dz2 Ryd( 3d) 0.00049 2.12050 55 C 3 S Cor( 1S) 1.99918 -10.03841 56 C 3 S Val( 2S) 1.04995 -0.24399 57 C 3 S Ryd( 4S) 0.00131 1.04416 58 C 3 S Ryd( 3S) 0.00051 0.92804 59 C 3 S Ryd( 5S) 0.00000 23.22284 60 C 3 px Val( 2p) 1.19320 -0.10327 61 C 3 px Ryd( 4p) 0.00306 0.71625 62 C 3 px Ryd( 3p) 0.00017 0.30486 63 C 3 px Ryd( 5p) 0.00005 3.23059 64 C 3 py Val( 2p) 1.07129 -0.09551 65 C 3 py Ryd( 4p) 0.00233 0.62434 66 C 3 py Ryd( 3p) 0.00052 0.46780 67 C 3 py Ryd( 5p) 0.00012 3.15646 68 C 3 pz Val( 2p) 1.14221 -0.10640 69 C 3 pz Ryd( 4p) 0.00332 0.64536 70 C 3 pz Ryd( 3p) 0.00050 0.35856 71 C 3 pz Ryd( 5p) 0.00010 3.27804 72 C 3 dxy Ryd( 3d) 0.00063 1.47096 73 C 3 dxy Ryd( 4d) 0.00024 3.22745 74 C 3 dxz Ryd( 3d) 0.00104 1.52076 75 C 3 dxz Ryd( 4d) 0.00015 3.27157 76 C 3 dyz Ryd( 3d) 0.00082 1.51812 77 C 3 dyz Ryd( 4d) 0.00030 3.32053 78 C 3 dx2y2 Ryd( 3d) 0.00136 1.58454 79 C 3 dx2y2 Ryd( 4d) 0.00004 3.41069 80 C 3 dz2 Ryd( 3d) 0.00169 1.57847 81 C 3 dz2 Ryd( 4d) 0.00015 3.41132 82 C 4 S Cor( 1S) 1.99929 -10.04167 83 C 4 S Val( 2S) 1.02494 -0.23852 84 C 4 S Ryd( 3S) 0.00126 0.74181 85 C 4 S Ryd( 4S) 0.00047 1.10312 86 C 4 S Ryd( 5S) 0.00000 23.19951 87 C 4 px Val( 2p) 1.17466 -0.09439 88 C 4 px Ryd( 4p) 0.00239 0.64146 89 C 4 px Ryd( 3p) 0.00020 0.29925 90 C 4 px Ryd( 5p) 0.00005 3.27590 91 C 4 py Val( 2p) 1.03948 -0.09054 92 C 4 py Ryd( 4p) 0.00171 0.54104 93 C 4 py Ryd( 3p) 0.00062 0.37225 94 C 4 py Ryd( 5p) 0.00012 3.21387 95 C 4 pz Val( 2p) 1.12426 -0.09644 96 C 4 pz Ryd( 4p) 0.00349 0.62119 97 C 4 pz Ryd( 3p) 0.00059 0.34057 98 C 4 pz Ryd( 5p) 0.00008 3.26341 99 C 4 dxy Ryd( 3d) 0.00040 1.64157 100 C 4 dxy Ryd( 4d) 0.00019 2.97174 101 C 4 dxz Ryd( 3d) 0.00103 1.69363 102 C 4 dxz Ryd( 4d) 0.00018 3.11882 103 C 4 dyz Ryd( 3d) 0.00041 1.68011 104 C 4 dyz Ryd( 4d) 0.00033 3.14335 105 C 4 dx2y2 Ryd( 3d) 0.00150 1.73614 106 C 4 dx2y2 Ryd( 4d) 0.00005 3.27158 107 C 4 dz2 Ryd( 3d) 0.00115 1.71265 108 C 4 dz2 Ryd( 4d) 0.00010 3.26406 109 C 5 S Cor( 1S) 1.99929 -10.03629 110 C 5 S Val( 2S) 1.02031 -0.23368 111 C 5 S Ryd( 3S) 0.00130 0.72737 112 C 5 S Ryd( 4S) 0.00051 1.07990 113 C 5 S Ryd( 5S) 0.00000 23.24021 114 C 5 px Val( 2p) 1.14408 -0.09477 115 C 5 px Ryd( 4p) 0.00120 0.54723 116 C 5 px Ryd( 3p) 0.00028 0.34004 117 C 5 px Ryd( 5p) 0.00007 3.16722 118 C 5 py Val( 2p) 1.17589 -0.09680 119 C 5 py Ryd( 4p) 0.00464 0.71731 120 C 5 py Ryd( 3p) 0.00041 0.34675 121 C 5 py Ryd( 5p) 0.00004 3.30606 122 C 5 pz Val( 2p) 1.02830 -0.08540 123 C 5 pz Ryd( 4p) 0.00168 0.55175 124 C 5 pz Ryd( 3p) 0.00083 0.40406 125 C 5 pz Ryd( 5p) 0.00014 3.16120 126 C 5 dxy Ryd( 3d) 0.00095 1.64376 127 C 5 dxy Ryd( 4d) 0.00024 3.00541 128 C 5 dxz Ryd( 3d) 0.00084 1.67619 129 C 5 dxz Ryd( 4d) 0.00014 3.11615 130 C 5 dyz Ryd( 3d) 0.00064 1.65711 131 C 5 dyz Ryd( 4d) 0.00011 3.06825 132 C 5 dx2y2 Ryd( 3d) 0.00129 1.73600 133 C 5 dx2y2 Ryd( 4d) 0.00010 3.28192 134 C 5 dz2 Ryd( 3d) 0.00086 1.74923 135 C 5 dz2 Ryd( 4d) 0.00025 3.28736 136 C 6 S Cor( 1S) 1.99929 -10.04167 137 C 6 S Val( 2S) 1.02494 -0.23852 138 C 6 S Ryd( 3S) 0.00126 0.74181 139 C 6 S Ryd( 4S) 0.00047 1.10312 140 C 6 S Ryd( 5S) 0.00000 23.19951 141 C 6 px Val( 2p) 1.17466 -0.09439 142 C 6 px Ryd( 4p) 0.00239 0.64146 143 C 6 px Ryd( 3p) 0.00020 0.29925 144 C 6 px Ryd( 5p) 0.00005 3.27590 145 C 6 py Val( 2p) 1.03948 -0.09054 146 C 6 py Ryd( 4p) 0.00171 0.54104 147 C 6 py Ryd( 3p) 0.00062 0.37225 148 C 6 py Ryd( 5p) 0.00012 3.21387 149 C 6 pz Val( 2p) 1.12426 -0.09644 150 C 6 pz Ryd( 4p) 0.00349 0.62119 151 C 6 pz Ryd( 3p) 0.00059 0.34057 152 C 6 pz Ryd( 5p) 0.00008 3.26341 153 C 6 dxy Ryd( 3d) 0.00040 1.64157 154 C 6 dxy Ryd( 4d) 0.00019 2.97174 155 C 6 dxz Ryd( 3d) 0.00103 1.69363 156 C 6 dxz Ryd( 4d) 0.00018 3.11882 157 C 6 dyz Ryd( 3d) 0.00041 1.68011 158 C 6 dyz Ryd( 4d) 0.00033 3.14335 159 C 6 dx2y2 Ryd( 3d) 0.00150 1.73614 160 C 6 dx2y2 Ryd( 4d) 0.00005 3.27158 161 C 6 dz2 Ryd( 3d) 0.00115 1.71265 162 C 6 dz2 Ryd( 4d) 0.00010 3.26406 163 H 7 S Val( 1S) 0.79475 0.03158 164 H 7 S Ryd( 2S) 0.00099 0.65717 165 H 7 S Ryd( 3S) 0.00011 2.21565 166 H 7 px Ryd( 2p) 0.00013 2.27545 167 H 7 py Ryd( 2p) 0.00015 2.29897 168 H 7 pz Ryd( 2p) 0.00027 2.69047 169 H 8 S Val( 1S) 0.80419 0.02675 170 H 8 S Ryd( 2S) 0.00139 0.88796 171 H 8 S Ryd( 3S) 0.00009 2.01618 172 H 8 px Ryd( 2p) 0.00029 2.74795 173 H 8 py Ryd( 2p) 0.00015 2.28142 174 H 8 pz Ryd( 2p) 0.00013 2.18355 175 H 9 S Val( 1S) 0.80940 0.02264 176 H 9 S Ryd( 2S) 0.00148 0.88261 177 H 9 S Ryd( 3S) 0.00009 2.00777 178 H 9 px Ryd( 2p) 0.00032 2.84506 179 H 9 py Ryd( 2p) 0.00012 2.17849 180 H 9 pz Ryd( 2p) 0.00013 2.20304 181 H 10 S Val( 1S) 0.79353 0.03299 182 H 10 S Ryd( 2S) 0.00082 0.67527 183 H 10 S Ryd( 3S) 0.00011 2.20378 184 H 10 px Ryd( 2p) 0.00011 2.14581 185 H 10 py Ryd( 2p) 0.00030 2.89163 186 H 10 pz Ryd( 2p) 0.00013 2.21091 187 H 11 S Val( 1S) 0.80419 0.02675 188 H 11 S Ryd( 2S) 0.00139 0.88796 189 H 11 S Ryd( 3S) 0.00009 2.01618 190 H 11 px Ryd( 2p) 0.00029 2.74795 191 H 11 py Ryd( 2p) 0.00015 2.28142 192 H 11 pz Ryd( 2p) 0.00013 2.18355 193 H 12 S Val( 1S) 0.79475 0.03158 194 H 12 S Ryd( 2S) 0.00099 0.65717 195 H 12 S Ryd( 3S) 0.00011 2.21565 196 H 12 px Ryd( 2p) 0.00013 2.27545 197 H 12 py Ryd( 2p) 0.00015 2.29897 198 H 12 pz Ryd( 2p) 0.00027 2.69047 199 H 13 S Val( 1S) 0.78463 0.01489 200 H 13 S Ryd( 2S) 0.00138 0.87619 201 H 13 S Ryd( 3S) 0.00010 2.01511 202 H 13 px Ryd( 2p) 0.00025 2.74690 203 H 13 py Ryd( 2p) 0.00018 2.27385 204 H 13 pz Ryd( 2p) 0.00012 2.18149 205 H 14 S Val( 1S) 0.77447 0.04211 206 H 14 S Ryd( 2S) 0.00150 0.96771 207 H 14 S Ryd( 3S) 0.00013 1.95005 208 H 14 px Ryd( 2p) 0.00014 2.33214 209 H 14 py Ryd( 2p) 0.00017 2.32700 210 H 14 pz Ryd( 2p) 0.00022 2.68204 211 O 15 S Cor( 1S) 1.99974 -18.84170 212 O 15 S Val( 2S) 1.69147 -0.88938 213 O 15 S Ryd( 4S) 0.00103 1.72328 214 O 15 S Ryd( 3S) 0.00015 1.15905 215 O 15 S Ryd( 5S) 0.00000 49.55570 216 O 15 px Val( 2p) 1.47221 -0.27721 217 O 15 px Ryd( 3p) 0.00065 0.58454 218 O 15 px Ryd( 4p) 0.00009 1.74363 219 O 15 px Ryd( 5p) 0.00004 4.69018 220 O 15 py Val( 2p) 1.48360 -0.27963 221 O 15 py Ryd( 3p) 0.00107 0.58496 222 O 15 py Ryd( 4p) 0.00006 1.76067 223 O 15 py Ryd( 5p) 0.00004 4.71935 224 O 15 pz Val( 2p) 1.88747 -0.26027 225 O 15 pz Ryd( 3p) 0.00806 0.63747 226 O 15 pz Ryd( 4p) 0.00001 1.87635 227 O 15 pz Ryd( 5p) 0.00000 4.76590 228 O 15 dxy Ryd( 3d) 0.00598 2.06431 229 O 15 dxy Ryd( 4d) 0.00002 7.01724 230 O 15 dxz Ryd( 3d) 0.00284 1.72496 231 O 15 dxz Ryd( 4d) 0.00006 6.93262 232 O 15 dyz Ryd( 3d) 0.00305 1.73230 233 O 15 dyz Ryd( 4d) 0.00006 6.93714 234 O 15 dx2y2 Ryd( 3d) 0.00519 1.77889 235 O 15 dx2y2 Ryd( 4d) 0.00001 6.98620 236 O 15 dz2 Ryd( 3d) 0.00227 1.74935 237 O 15 dz2 Ryd( 4d) 0.00001 6.85818 238 H 16 S Val( 1S) 0.78463 0.01489 239 H 16 S Ryd( 2S) 0.00138 0.87619 240 H 16 S Ryd( 3S) 0.00010 2.01511 241 H 16 px Ryd( 2p) 0.00025 2.74690 242 H 16 py Ryd( 2p) 0.00018 2.27385 243 H 16 pz Ryd( 2p) 0.00012 2.18149 244 H 17 S Val( 1S) 0.77447 0.04211 245 H 17 S Ryd( 2S) 0.00150 0.96771 246 H 17 S Ryd( 3S) 0.00013 1.95005 247 H 17 px Ryd( 2p) 0.00014 2.33214 248 H 17 py Ryd( 2p) 0.00017 2.32700 249 H 17 pz Ryd( 2p) 0.00022 2.68204 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 O 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.47428 1.99918 4.45666 0.01843 6.47428 C 2 0.59444 1.99932 3.36832 0.03793 5.40556 C 3 -0.47428 1.99918 4.45666 0.01843 6.47428 C 4 -0.37896 1.99929 4.36335 0.01632 6.37896 C 5 -0.38440 1.99929 4.36858 0.01652 6.38440 C 6 -0.37896 1.99929 4.36335 0.01632 6.37896 H 7 0.20360 0.00000 0.79475 0.00165 0.79640 H 8 0.19377 0.00000 0.80419 0.00204 0.80623 H 9 0.18846 0.00000 0.80940 0.00214 0.81154 H 10 0.20500 0.00000 0.79353 0.00147 0.79500 H 11 0.19377 0.00000 0.80419 0.00204 0.80623 H 12 0.20360 0.00000 0.79475 0.00165 0.79640 H 13 0.21333 0.00000 0.78463 0.00204 0.78667 H 14 0.22337 0.00000 0.77447 0.00216 0.77663 O 15 -0.56519 1.99974 6.53474 0.03070 8.56519 H 16 0.21333 0.00000 0.78463 0.00204 0.78667 H 17 0.22337 0.00000 0.77447 0.00216 0.77663 ======================================================================= * Total * 0.00000 13.99529 39.83066 0.17404 54.00000 Natural Population -------------------------------------------------------- Core 13.99529 ( 99.9664% of 14) Valence 39.83066 ( 99.5767% of 40) Natural Minimal Basis 53.82596 ( 99.6777% of 54) Natural Rydberg Basis 0.17404 ( 0.3223% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.41)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.85)2p( 2.51)3S( 0.01)4p( 0.02) C 3 [core]2S( 1.05)2p( 3.41)3d( 0.01)4p( 0.01) C 4 [core]2S( 1.02)2p( 3.34)4p( 0.01) C 5 [core]2S( 1.02)2p( 3.35)4p( 0.01) C 6 [core]2S( 1.02)2p( 3.34)4p( 0.01) H 7 1S( 0.79) H 8 1S( 0.80) H 9 1S( 0.81) H 10 1S( 0.79) H 11 1S( 0.80) H 12 1S( 0.79) H 13 1S( 0.78) H 14 1S( 0.77) O 15 [core]2S( 1.69)2p( 4.84)3p( 0.01)3d( 0.02) H 16 1S( 0.78) H 17 1S( 0.77) 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 53.09484 0.90516 7 19 0 1 2 1 0.06 2(2) 1.90 53.09484 0.90516 7 19 0 1 2 1 0.06 3(1) 1.80 53.47915 0.52085 7 18 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99528 ( 99.966% of 14) Valence Lewis 39.48388 ( 98.710% of 40) ================== ============================ Total Lewis 53.47915 ( 99.035% of 54) ----------------------------------------------------- Valence non-Lewis 0.41925 ( 0.776% of 54) Rydberg non-Lewis 0.10160 ( 0.188% of 54) ================== ============================ Total non-Lewis 0.52085 ( 0.965% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98278) BD ( 1) C 1 - C 2 ( 51.58%) 0.7182* C 1 s( 26.66%)p 2.74( 73.17%)d 0.01( 0.17%) -0.0002 -0.5163 -0.0011 0.0049 -0.0001 0.3241 -0.0067 -0.0023 0.0001 -0.3238 0.0218 0.0016 0.0021 0.7219 0.0077 -0.0093 -0.0030 0.0055 0.0015 -0.0232 0.0023 0.0192 0.0013 0.0016 -0.0022 -0.0267 0.0024 ( 48.42%) 0.6959* C 2 s( 34.30%)p 1.91( 65.66%)d 0.00( 0.04%) -0.0001 -0.5854 -0.0174 -0.0005 -0.0004 -0.2744 -0.0088 0.0076 -0.0002 0.2845 0.0201 -0.0105 0.0013 -0.7068 0.0054 0.0073 -0.0042 -0.0003 -0.0008 -0.0112 -0.0003 0.0123 -0.0001 0.0006 0.0012 -0.0104 -0.0020 2. (1.97358) BD ( 1) C 1 - C 6 ( 50.63%) 0.7116* C 1 s( 28.26%)p 2.53( 71.64%)d 0.00( 0.09%) 0.0001 0.5312 0.0212 -0.0025 -0.0001 -0.0023 0.0032 -0.0008 -0.0025 -0.8458 0.0106 0.0116 0.0006 0.0011 -0.0269 0.0049 0.0006 0.0003 0.0003 0.0027 -0.0021 0.0117 -0.0044 -0.0244 -0.0004 -0.0124 -0.0027 ( 49.37%) 0.7026* C 6 s( 27.21%)p 2.67( 72.70%)d 0.00( 0.09%) 0.0003 0.5214 0.0145 -0.0008 0.0000 -0.0004 0.0017 0.0010 0.0020 0.8518 -0.0075 -0.0126 -0.0009 0.0161 -0.0304 0.0020 0.0009 0.0011 -0.0010 -0.0009 0.0022 -0.0061 0.0044 -0.0266 0.0025 -0.0123 -0.0018 3. (1.95919) BD ( 1) C 1 - H 16 ( 60.39%) 0.7771* C 1 s( 21.45%)p 3.66( 78.45%)d 0.00( 0.10%) -0.0002 0.4629 -0.0114 0.0049 -0.0002 0.8328 0.0073 0.0049 0.0022 0.2883 -0.0065 0.0000 0.0009 0.0862 -0.0179 0.0020 0.0007 0.0154 0.0041 -0.0048 0.0039 -0.0044 0.0042 0.0221 0.0027 -0.0147 -0.0024 ( 39.61%) 0.6293* H 16 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0021 0.0002 -0.0156 -0.0069 -0.0026 4. (1.98070) BD ( 1) C 1 - H 17 ( 61.21%) 0.7824* C 1 s( 23.60%)p 3.23( 76.33%)d 0.00( 0.07%) 0.0001 -0.4858 0.0076 -0.0046 -0.0002 0.4467 0.0158 0.0024 0.0004 -0.3067 -0.0012 -0.0036 0.0013 -0.6850 -0.0057 -0.0104 -0.0031 0.0110 0.0010 0.0163 0.0063 -0.0097 -0.0062 -0.0042 -0.0014 -0.0087 -0.0025 ( 38.79%) 0.6228* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0018 -0.0003 -0.0086 0.0089 0.0126 5. (1.98278) BD ( 1) C 2 - C 3 ( 48.42%) 0.6959* C 2 s( 34.30%)p 1.91( 65.66%)d 0.00( 0.04%) 0.0001 0.5854 0.0174 0.0005 0.0004 0.2744 0.0088 -0.0076 0.0002 -0.2845 -0.0201 0.0105 -0.0013 -0.7068 0.0054 0.0073 -0.0042 0.0003 0.0008 -0.0112 -0.0003 0.0123 -0.0001 -0.0006 -0.0012 0.0104 0.0020 ( 51.58%) 0.7182* C 3 s( 26.66%)p 2.74( 73.17%)d 0.01( 0.17%) 0.0002 0.5163 0.0011 -0.0049 0.0001 -0.3241 0.0067 0.0023 -0.0001 0.3238 -0.0218 -0.0016 -0.0021 0.7219 0.0077 -0.0093 -0.0030 -0.0055 -0.0015 -0.0232 0.0023 0.0192 0.0013 -0.0016 0.0022 0.0267 -0.0024 6. (1.99606) BD ( 1) C 2 - O 15 ( 34.06%) 0.5836* C 2 s( 31.33%)p 2.19( 68.55%)d 0.00( 0.12%) 0.0000 0.5571 -0.0542 -0.0006 -0.0018 -0.5686 0.0471 0.0050 0.0025 0.5983 -0.0446 -0.0045 -0.0014 0.0000 -0.0000 -0.0000 0.0000 -0.0286 -0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0009 -0.0010 -0.0193 0.0010 ( 65.94%) 0.8121* O 15 s( 43.45%)p 1.29( 56.08%)d 0.01( 0.47%) 0.0000 0.6591 -0.0119 -0.0056 -0.0001 0.5264 -0.0123 0.0001 -0.0004 -0.5323 0.0125 0.0004 0.0004 0.0000 -0.0000 -0.0000 -0.0000 -0.0574 -0.0038 -0.0000 -0.0000 0.0000 -0.0000 -0.0016 -0.0000 -0.0367 -0.0021 7. (1.98356) BD ( 2) C 2 - O 15 ( 32.63%) 0.5712* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) -0.0001 -0.0031 -0.0038 -0.0027 -0.0006 0.7221 0.0230 0.0124 -0.0089 0.6892 0.0293 0.0216 -0.0090 0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0043 0.0000 0.0000 -0.0000 0.0000 -0.0350 -0.0059 0.0011 0.0024 ( 67.37%) 0.8208* O 15 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 -0.0055 0.0004 0.0009 -0.0000 0.7130 -0.0147 0.0021 -0.0023 0.6982 -0.0120 0.0008 -0.0020 0.0000 -0.0000 0.0000 -0.0000 -0.0012 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0616 0.0010 0.0006 -0.0000 8. (1.97358) BD ( 1) C 3 - C 4 ( 50.63%) 0.7116* C 3 s( 28.26%)p 2.53( 71.64%)d 0.00( 0.09%) 0.0001 0.5312 0.0212 -0.0025 -0.0001 -0.0023 0.0032 -0.0008 -0.0025 -0.8458 0.0106 0.0116 0.0006 -0.0011 0.0269 -0.0049 -0.0006 0.0003 0.0003 -0.0027 0.0021 -0.0117 0.0044 -0.0244 -0.0004 -0.0124 -0.0027 ( 49.37%) 0.7026* C 4 s( 27.21%)p 2.67( 72.70%)d 0.00( 0.09%) 0.0003 0.5214 0.0145 -0.0008 0.0000 -0.0004 0.0017 0.0010 0.0020 0.8518 -0.0075 -0.0126 -0.0009 -0.0161 0.0304 -0.0020 -0.0009 0.0011 -0.0010 0.0009 -0.0022 0.0061 -0.0044 -0.0266 0.0025 -0.0123 -0.0018 9. (1.95919) BD ( 1) C 3 - H 13 ( 60.39%) 0.7771* C 3 s( 21.45%)p 3.66( 78.45%)d 0.00( 0.10%) -0.0002 0.4629 -0.0114 0.0049 -0.0002 0.8328 0.0073 0.0049 0.0022 0.2883 -0.0065 0.0000 0.0009 -0.0862 0.0179 -0.0020 -0.0007 0.0154 0.0041 0.0048 -0.0039 0.0044 -0.0042 0.0221 0.0027 -0.0147 -0.0024 ( 39.61%) 0.6293* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0021 0.0002 -0.0156 -0.0069 0.0026 10. (1.98070) BD ( 1) C 3 - H 14 ( 61.21%) 0.7824* C 3 s( 23.60%)p 3.23( 76.33%)d 0.00( 0.07%) 0.0001 -0.4858 0.0076 -0.0046 -0.0002 0.4467 0.0158 0.0024 0.0004 -0.3067 -0.0012 -0.0036 0.0013 0.6850 0.0057 0.0104 0.0031 0.0110 0.0010 -0.0163 -0.0063 0.0097 0.0062 -0.0042 -0.0014 -0.0087 -0.0025 ( 38.79%) 0.6228* H 14 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0018 -0.0003 -0.0086 0.0089 -0.0126 11. (1.98353) BD ( 1) C 4 - C 5 ( 50.10%) 0.7078* C 4 s( 28.36%)p 2.52( 71.55%)d 0.00( 0.09%) 0.0002 0.5323 0.0163 -0.0000 -0.0001 0.3727 -0.0125 -0.0034 0.0016 -0.3125 0.0282 0.0026 0.0000 0.6912 0.0062 -0.0123 -0.0016 -0.0057 -0.0010 0.0203 -0.0034 -0.0098 -0.0027 0.0013 0.0018 0.0189 -0.0030 ( 49.90%) 0.7064* C 5 s( 27.93%)p 2.58( 71.97%)d 0.00( 0.10%) 0.0002 0.5282 -0.0155 0.0006 -0.0000 -0.3625 -0.0033 0.0051 -0.0007 0.2975 0.0205 -0.0074 -0.0021 -0.7062 0.0231 0.0095 0.0009 -0.0135 0.0054 0.0191 -0.0008 -0.0166 0.0010 0.0006 0.0002 0.0113 0.0011 12. (1.97863) BD ( 1) C 4 - H 11 ( 59.87%) 0.7737* C 4 s( 21.94%)p 3.55( 77.96%)d 0.00( 0.10%) 0.0000 -0.4680 0.0175 0.0021 0.0002 0.8337 0.0087 0.0054 0.0013 0.2873 -0.0059 0.0027 0.0007 0.0402 -0.0145 -0.0002 0.0004 -0.0139 -0.0032 0.0032 -0.0038 0.0015 -0.0031 -0.0235 -0.0004 0.0153 0.0008 ( 40.13%) 0.6335* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0026 -0.0001 -0.0166 -0.0062 -0.0023 13. (1.97982) BD ( 1) C 4 - H 12 ( 60.23%) 0.7761* C 4 s( 22.49%)p 3.44( 77.42%)d 0.00( 0.08%) 0.0002 -0.4742 0.0106 -0.0034 -0.0003 -0.4049 -0.0161 -0.0033 -0.0010 0.3030 0.0002 0.0050 0.0002 0.7197 0.0092 0.0107 0.0006 0.0082 -0.0002 0.0199 0.0015 -0.0117 -0.0036 -0.0033 -0.0006 -0.0134 -0.0022 ( 39.77%) 0.6306* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0014 -0.0002 0.0068 -0.0070 -0.0151 14. (1.98353) BD ( 1) C 5 - C 6 ( 49.90%) 0.7064* C 5 s( 27.93%)p 2.58( 71.97%)d 0.00( 0.10%) 0.0002 0.5282 -0.0155 0.0006 -0.0000 -0.3625 -0.0033 0.0051 -0.0007 0.2975 0.0205 -0.0074 -0.0021 0.7062 -0.0231 -0.0095 -0.0009 -0.0135 0.0054 -0.0191 0.0008 0.0166 -0.0010 0.0006 0.0002 0.0113 0.0011 ( 50.10%) 0.7078* C 6 s( 28.36%)p 2.52( 71.55%)d 0.00( 0.09%) 0.0002 0.5323 0.0163 -0.0000 -0.0001 0.3727 -0.0125 -0.0034 0.0016 -0.3125 0.0282 0.0026 0.0000 -0.6912 -0.0062 0.0123 0.0016 -0.0057 -0.0010 -0.0203 0.0034 0.0098 0.0027 0.0013 0.0018 0.0189 -0.0030 15. (1.97860) BD ( 1) C 5 - H 9 ( 59.61%) 0.7721* C 5 s( 21.81%)p 3.58( 78.09%)d 0.00( 0.10%) -0.0000 0.4667 0.0178 -0.0023 -0.0001 0.8566 0.0021 0.0055 0.0017 0.2161 0.0186 0.0023 0.0001 0.0000 0.0000 0.0000 0.0000 0.0187 -0.0035 0.0000 -0.0000 -0.0000 0.0000 0.0197 0.0040 -0.0147 -0.0034 ( 40.39%) 0.6355* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0028 0.0002 -0.0180 -0.0024 -0.0000 16. (1.97787) BD ( 1) C 5 - H 10 ( 60.24%) 0.7761* C 5 s( 22.34%)p 3.47( 77.58%)d 0.00( 0.08%) 0.0002 -0.4725 -0.0109 -0.0017 -0.0002 0.0351 0.0124 -0.0018 0.0005 0.8798 0.0157 0.0122 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0048 0.0013 -0.0000 0.0000 0.0000 -0.0000 0.0244 0.0025 0.0141 0.0030 ( 39.76%) 0.6306* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0009 -0.0001 0.0008 -0.0175 -0.0000 17. (1.97982) BD ( 1) C 6 - H 7 ( 60.23%) 0.7761* C 6 s( 22.49%)p 3.44( 77.42%)d 0.00( 0.08%) -0.0002 0.4742 -0.0106 0.0034 0.0003 0.4049 0.0161 0.0033 0.0010 -0.3030 -0.0002 -0.0050 -0.0002 0.7197 0.0092 0.0107 0.0006 -0.0082 0.0002 0.0199 0.0015 -0.0117 -0.0036 0.0033 0.0006 0.0134 0.0022 ( 39.77%) 0.6306* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0014 0.0002 -0.0068 0.0070 -0.0151 18. (1.97863) BD ( 1) C 6 - H 8 ( 59.87%) 0.7737* C 6 s( 21.94%)p 3.55( 77.96%)d 0.00( 0.10%) 0.0000 -0.4680 0.0175 0.0021 0.0002 0.8337 0.0087 0.0054 0.0013 0.2873 -0.0059 0.0027 0.0007 -0.0402 0.0145 0.0002 -0.0004 -0.0139 -0.0032 -0.0032 0.0038 -0.0015 0.0031 -0.0235 -0.0004 0.0153 0.0008 ( 40.13%) 0.6335* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0026 -0.0001 -0.0166 -0.0062 0.0023 19. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 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 20. (1.99932) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 21. (1.99918) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 -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 22. (1.99928) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0003 -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 23. (1.99929) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 24. (1.99928) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0003 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 25. (1.99974) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 26. (1.97712) LP ( 1) O 15 s( 56.51%)p 0.77( 43.39%)d 0.00( 0.10%) -0.0005 0.7517 0.0070 0.0033 0.0001 -0.4579 0.0021 -0.0002 -0.0029 0.4735 -0.0022 0.0003 0.0029 -0.0000 0.0000 0.0000 0.0000 0.0283 0.0007 0.0000 0.0000 -0.0000 0.0000 0.0010 -0.0000 0.0139 -0.0002 27. (1.89419) LP ( 2) O 15 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0234 -0.0017 -0.0002 0.0000 0.0000 0.0381 -0.0026 -0.0392 0.0027 0.0000 0.0000 0.0000 0.0000 28. (0.00537) RY*( 1) C 1 s( 0.23%)p99.99( 95.18%)d19.70( 4.59%) -0.0000 0.0144 0.0313 0.0334 -0.0050 0.0198 -0.6686 0.0516 0.0018 0.0008 0.4444 0.1330 -0.0207 -0.0229 0.5314 0.0354 0.0430 -0.1044 -0.0174 0.0178 -0.0876 0.0595 0.0741 -0.0946 0.0397 0.0044 0.0843 29. (0.00149) RY*( 2) C 1 s( 34.91%)p 1.68( 58.58%)d 0.19( 6.51%) 0.0000 0.0046 0.5836 0.0923 -0.0032 0.0116 0.1526 0.0774 -0.0686 0.0045 -0.5129 0.1696 0.0892 0.0091 0.5009 0.0270 -0.0119 -0.0334 -0.1727 0.0320 0.0007 0.0637 -0.0510 -0.1344 0.0147 -0.0852 -0.0307 30. (0.00111) RY*( 3) C 1 s( 2.79%)p20.22( 56.47%)d14.59( 40.74%) -0.0000 0.0149 -0.0783 0.1467 0.0078 -0.0136 0.4949 -0.2146 0.0925 0.0004 0.2837 0.1069 -0.0042 -0.0128 0.3548 -0.2163 -0.0152 -0.1090 0.3461 -0.0720 0.0673 -0.0151 0.2981 0.1273 0.0066 -0.3721 0.1489 31. (0.00075) RY*( 4) C 1 s( 39.20%)p 0.66( 25.83%)d 0.89( 34.97%) 0.0000 -0.0073 0.2820 0.5588 0.0085 -0.0010 -0.0253 0.0879 0.0563 0.0109 0.1626 -0.2509 0.0082 0.0058 -0.2228 0.3225 -0.0590 -0.2776 0.1228 0.2567 -0.1067 -0.2252 -0.2139 -0.0260 -0.0617 -0.2460 0.1372 32. (0.00065) RY*( 5) C 1 s( 19.85%)p 2.46( 48.92%)d 1.57( 31.23%) 0.0000 0.0094 -0.2228 0.3856 -0.0126 0.0023 -0.0661 0.1588 0.0866 -0.0360 -0.2189 -0.4846 0.2212 0.0046 0.2910 -0.1747 0.0627 0.0501 0.0541 -0.0750 0.0758 -0.2470 0.2155 0.1868 -0.0485 0.3590 -0.1479 33. (0.00033) RY*( 6) C 1 s( 19.09%)p 2.99( 57.09%)d 1.25( 23.82%) -0.0000 0.0032 0.3874 0.2004 0.0249 -0.0047 -0.0577 0.2256 -0.0815 0.0173 0.1961 -0.0308 -0.2661 -0.0128 -0.2494 -0.5739 0.0883 -0.0912 -0.0967 -0.4261 0.1194 0.0938 0.0142 -0.0151 -0.1011 0.0212 -0.0696 34. (0.00020) RY*( 7) C 1 s( 6.91%)p 5.79( 39.99%)d 7.68( 53.10%) 0.0000 -0.0004 0.2513 0.0668 -0.0387 0.0066 0.3180 -0.0796 0.1317 0.0104 0.3917 -0.0637 -0.0765 0.0100 0.1074 0.1083 0.2970 0.4193 0.1105 0.1453 -0.1566 0.1187 -0.1690 -0.1530 0.0457 0.4288 -0.2130 35. (0.00017) RY*( 8) C 1 s( 3.46%)p 8.06( 27.88%)d19.84( 68.66%) 0.0000 -0.0053 -0.0790 0.1665 -0.0247 0.0001 -0.0873 -0.0726 0.0123 0.0131 -0.0690 0.3502 0.3124 0.0026 -0.1475 -0.1368 0.0105 0.2212 0.1741 -0.1911 -0.2408 -0.4168 0.0774 -0.5589 -0.1208 -0.0535 -0.0576 36. (0.00007) RY*( 9) C 1 s( 3.45%)p 4.85( 16.74%)d23.13( 79.81%) 37. (0.00008) RY*(10) C 1 s( 0.91%)p56.07( 51.20%)d52.44( 47.89%) 38. (0.00006) RY*(11) C 1 s( 17.46%)p 3.20( 55.87%)d 1.53( 26.67%) 39. (0.00003) RY*(12) C 1 s( 3.31%)p10.08( 33.37%)d19.12( 63.32%) 40. (0.00000) RY*(13) C 1 s( 99.11%)p 0.01( 0.63%)d 0.00( 0.26%) 41. (0.00001) RY*(14) C 1 s( 30.55%)p 0.71( 21.81%)d 1.56( 47.64%) 42. (0.00001) RY*(15) C 1 s( 0.09%)p99.99( 44.87%)d99.99( 55.05%) 43. (0.00000) RY*(16) C 1 s( 2.70%)p 6.78( 18.31%)d29.23( 78.98%) 44. (0.00001) RY*(17) C 1 s( 1.82%)p42.40( 76.97%)d11.68( 21.21%) 45. (0.00001) RY*(18) C 1 s( 7.03%)p 5.06( 35.55%)d 8.16( 57.41%) 46. (0.00000) RY*(19) C 1 s( 4.93%)p 6.57( 32.35%)d12.74( 62.73%) 47. (0.00001) RY*(20) C 1 s( 0.33%)p10.18( 3.36%)d99.99( 96.31%) 48. (0.00000) RY*(21) C 1 s( 0.88%)p92.51( 81.75%)d19.65( 17.36%) 49. (0.00001) RY*(22) C 1 s( 1.00%)p17.60( 17.69%)d80.93( 81.31%) 50. (0.01633) RY*( 1) C 2 s( 16.00%)p 5.21( 83.36%)d 0.04( 0.64%) -0.0000 0.0594 0.3948 0.0166 -0.0175 -0.0411 -0.6347 0.0083 -0.0196 0.0388 0.6529 -0.0245 0.0115 0.0000 0.0000 0.0000 -0.0000 -0.0121 -0.0424 0.0000 0.0000 0.0000 -0.0000 -0.0136 -0.0033 -0.0201 -0.0624 51. (0.00403) RY*( 2) C 2 s( 0.00%)p 1.00( 66.69%)d 0.50( 33.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0219 0.7434 0.3347 0.0419 0.0000 0.0000 -0.3542 0.1046 0.4266 -0.1213 0.0000 0.0000 0.0000 -0.0000 52. (0.00366) RY*( 3) C 2 s( 8.07%)p 7.00( 56.54%)d 4.38( 35.38%) -0.0000 -0.0038 0.2554 0.1226 0.0219 0.0205 -0.4277 0.1678 0.0619 0.0442 -0.5563 -0.1233 0.1532 -0.0000 -0.0000 -0.0000 -0.0000 0.1251 0.4169 0.0000 -0.0000 -0.0000 0.0000 0.3539 0.1426 0.0203 -0.1355 53. (0.00163) RY*( 4) C 2 s( 39.39%)p 0.84( 33.14%)d 0.70( 27.47%) 0.0000 -0.0152 0.5906 -0.2119 0.0051 -0.0261 0.0560 -0.2032 -0.1018 0.0280 -0.3081 0.4185 0.0711 -0.0000 0.0000 -0.0000 0.0000 0.0438 -0.4906 0.0000 0.0000 -0.0000 0.0000 -0.0025 0.0581 0.1669 0.0278 54. (0.00131) RY*( 5) C 2 s( 0.00%)p 1.00( 66.21%)d 0.51( 33.79%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0126 -0.6594 0.4760 0.0250 0.0000 -0.0000 -0.4165 0.0722 0.3601 -0.1718 -0.0000 0.0000 0.0000 -0.0000 55. (0.00080) RY*( 6) C 2 s( 9.22%)p 1.74( 16.00%)d 8.11( 74.77%) 0.0000 0.0049 -0.1291 0.2748 0.0048 -0.0171 0.0401 -0.3392 -0.1196 0.0089 0.0820 0.1297 0.0716 -0.0000 0.0000 0.0000 -0.0000 0.3727 0.1244 0.0000 -0.0000 -0.0000 0.0000 -0.1550 -0.0146 0.4674 -0.5922 56. (0.00039) RY*( 7) C 2 s( 0.00%)p 1.00( 50.35%)d 0.99( 49.65%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0082 0.0545 0.6327 0.3165 -0.0000 -0.0000 0.5948 0.0254 -0.2211 -0.3053 0.0000 0.0000 -0.0000 0.0000 57. (0.00027) RY*( 8) C 2 s( 27.05%)p 0.77( 20.83%)d 1.93( 52.12%) 0.0000 -0.0022 0.4876 -0.1678 0.0682 -0.0200 0.2635 -0.0968 -0.0758 0.0021 -0.0391 -0.3442 -0.0577 -0.0000 0.0000 0.0000 0.0000 0.1618 0.3887 0.0000 -0.0000 -0.0000 -0.0000 -0.5045 -0.2107 -0.2104 -0.0276 58. (0.00023) RY*( 9) C 2 s( 0.00%)p 1.00( 9.18%)d 9.90( 90.82%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0053 -0.0398 -0.0049 -0.3002 -0.0000 -0.0000 0.4740 -0.5098 0.6453 0.0851 -0.0000 0.0000 0.0000 0.0000 59. (0.00013) RY*(10) C 2 s( 13.96%)p 0.66( 9.18%)d 5.51( 76.87%) 0.0000 0.0003 0.1620 0.3358 0.0238 -0.0201 0.1388 -0.1111 0.1686 0.0131 0.1335 0.0862 -0.0768 0.0000 0.0000 0.0000 -0.0000 0.0920 0.2817 -0.0000 -0.0000 -0.0000 0.0000 -0.0308 0.2908 0.4264 0.6431 60. (0.00005) RY*(11) C 2 s( 21.79%)p 1.03( 22.39%)d 2.56( 55.83%) 61. (0.00004) RY*(12) C 2 s( 0.00%)p 1.00( 9.34%)d 9.71( 90.66%) 62. (0.00002) RY*(13) C 2 s( 21.73%)p 0.76( 16.57%)d 2.84( 61.70%) 63. (0.00003) RY*(14) C 2 s( 0.00%)p 1.00( 14.49%)d 5.90( 85.51%) 64. (0.00000) RY*(15) C 2 s( 10.23%)p 5.47( 55.97%)d 3.30( 33.80%) 65. (0.00000) RY*(16) C 2 s( 0.51%)p99.99( 95.22%)d 8.31( 4.27%) 66. (0.00001) RY*(17) C 2 s( 4.68%)p16.40( 76.80%)d 3.95( 18.52%) 67. (0.00000) RY*(18) C 2 s( 3.39%)p27.10( 92.00%)d 1.36( 4.60%) 68. (0.00000) RY*(19) C 2 s( 3.84%)p 3.22( 12.39%)d21.79( 83.77%) 69. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 70. (0.00000) RY*(21) C 2 s( 28.77%)p 0.30( 8.67%)d 2.17( 62.56%) 71. (0.00000) RY*(22) C 2 s( 91.41%)p 0.01( 1.16%)d 0.08( 7.43%) 72. (0.00537) RY*( 1) C 3 s( 0.23%)p99.99( 95.18%)d19.70( 4.59%) -0.0000 0.0144 0.0313 0.0334 -0.0050 0.0198 -0.6686 0.0516 0.0018 0.0008 0.4444 0.1330 -0.0207 0.0229 -0.5314 -0.0354 -0.0430 -0.1044 -0.0174 -0.0178 0.0876 -0.0595 -0.0741 -0.0946 0.0397 0.0044 0.0843 73. (0.00149) RY*( 2) C 3 s( 34.91%)p 1.68( 58.58%)d 0.19( 6.51%) 0.0000 0.0046 0.5836 0.0923 -0.0032 0.0116 0.1526 0.0774 -0.0686 0.0045 -0.5129 0.1696 0.0892 -0.0091 -0.5009 -0.0270 0.0119 -0.0334 -0.1727 -0.0320 -0.0007 -0.0637 0.0510 -0.1344 0.0147 -0.0852 -0.0307 74. (0.00111) RY*( 3) C 3 s( 2.79%)p20.22( 56.47%)d14.59( 40.74%) -0.0000 0.0149 -0.0783 0.1467 0.0078 -0.0136 0.4949 -0.2146 0.0925 0.0004 0.2837 0.1069 -0.0042 0.0128 -0.3548 0.2163 0.0152 -0.1090 0.3461 0.0720 -0.0673 0.0151 -0.2981 0.1273 0.0066 -0.3721 0.1489 75. (0.00075) RY*( 4) C 3 s( 39.20%)p 0.66( 25.83%)d 0.89( 34.97%) 0.0000 -0.0073 0.2820 0.5588 0.0085 -0.0010 -0.0253 0.0879 0.0563 0.0109 0.1626 -0.2509 0.0082 -0.0058 0.2228 -0.3225 0.0590 -0.2776 0.1228 -0.2567 0.1067 0.2252 0.2139 -0.0260 -0.0617 -0.2460 0.1372 76. (0.00065) RY*( 5) C 3 s( 19.85%)p 2.46( 48.92%)d 1.57( 31.23%) 0.0000 0.0094 -0.2228 0.3856 -0.0126 0.0023 -0.0661 0.1588 0.0866 -0.0360 -0.2189 -0.4846 0.2212 -0.0046 -0.2910 0.1747 -0.0627 0.0501 0.0541 0.0750 -0.0758 0.2470 -0.2155 0.1868 -0.0485 0.3590 -0.1479 77. (0.00033) RY*( 6) C 3 s( 19.09%)p 2.99( 57.09%)d 1.25( 23.82%) -0.0000 0.0032 0.3874 0.2004 0.0249 -0.0047 -0.0577 0.2256 -0.0815 0.0173 0.1961 -0.0308 -0.2661 0.0128 0.2494 0.5739 -0.0883 -0.0912 -0.0967 0.4261 -0.1194 -0.0938 -0.0142 -0.0151 -0.1011 0.0212 -0.0696 78. (0.00020) RY*( 7) C 3 s( 6.91%)p 5.79( 39.99%)d 7.68( 53.10%) 0.0000 -0.0004 0.2513 0.0668 -0.0387 0.0066 0.3180 -0.0796 0.1317 0.0104 0.3917 -0.0637 -0.0765 -0.0100 -0.1074 -0.1083 -0.2970 0.4193 0.1105 -0.1453 0.1566 -0.1187 0.1690 -0.1530 0.0457 0.4288 -0.2130 79. (0.00017) RY*( 8) C 3 s( 3.46%)p 8.06( 27.88%)d19.84( 68.66%) 0.0000 -0.0053 -0.0790 0.1665 -0.0247 0.0001 -0.0873 -0.0726 0.0123 0.0131 -0.0690 0.3502 0.3124 -0.0026 0.1475 0.1368 -0.0105 0.2212 0.1741 0.1911 0.2408 0.4168 -0.0774 -0.5589 -0.1208 -0.0535 -0.0576 80. (0.00007) RY*( 9) C 3 s( 3.45%)p 4.85( 16.74%)d23.13( 79.81%) 81. (0.00008) RY*(10) C 3 s( 0.91%)p56.07( 51.20%)d52.44( 47.89%) 82. (0.00006) RY*(11) C 3 s( 17.46%)p 3.20( 55.87%)d 1.53( 26.67%) 83. (0.00003) RY*(12) C 3 s( 3.31%)p10.08( 33.37%)d19.12( 63.32%) 84. (0.00000) RY*(13) C 3 s( 99.11%)p 0.01( 0.63%)d 0.00( 0.26%) 85. (0.00001) RY*(14) C 3 s( 30.55%)p 0.71( 21.81%)d 1.56( 47.64%) 86. (0.00001) RY*(15) C 3 s( 0.09%)p99.99( 44.87%)d99.99( 55.05%) 87. (0.00000) RY*(16) C 3 s( 2.70%)p 6.78( 18.31%)d29.23( 78.98%) 88. (0.00001) RY*(17) C 3 s( 1.82%)p42.40( 76.97%)d11.68( 21.21%) 89. (0.00001) RY*(18) C 3 s( 7.03%)p 5.06( 35.55%)d 8.16( 57.41%) 90. (0.00000) RY*(19) C 3 s( 4.93%)p 6.57( 32.35%)d12.74( 62.73%) 91. (0.00001) RY*(20) C 3 s( 0.33%)p10.18( 3.36%)d99.99( 96.31%) 92. (0.00000) RY*(21) C 3 s( 0.88%)p92.51( 81.75%)d19.65( 17.36%) 93. (0.00001) RY*(22) C 3 s( 1.00%)p17.60( 17.69%)d80.93( 81.31%) 94. (0.00417) RY*( 1) C 4 s( 3.69%)p24.48( 90.28%)d 1.63( 6.03%) -0.0000 0.0157 0.1650 0.0969 -0.0027 -0.0242 0.6045 -0.1226 0.0190 0.0075 -0.2092 -0.0424 -0.0189 0.0215 -0.6819 -0.0869 -0.0498 -0.0721 -0.0094 -0.0333 -0.0867 0.1028 0.0329 -0.0881 0.0012 0.1566 0.0491 95. (0.00153) RY*( 2) C 4 s( 5.31%)p11.32( 60.13%)d 6.51( 34.56%) 0.0000 -0.0187 0.2290 0.0174 -0.0041 -0.0136 0.4487 -0.1247 0.0393 -0.0164 0.3847 -0.1101 0.0489 -0.0151 0.4312 -0.1832 0.0149 -0.0374 -0.2301 0.1764 -0.2187 0.0216 -0.4050 -0.2017 -0.0573 0.0437 -0.0440 96. (0.00083) RY*( 3) C 4 s( 3.44%)p25.03( 86.09%)d 3.05( 10.47%) 0.0000 0.0015 0.0242 0.1838 0.0039 0.0094 0.1665 0.1050 -0.0969 -0.0314 -0.5547 -0.4667 0.2496 0.0193 0.3130 0.3038 -0.1823 -0.0614 -0.0723 -0.1029 0.0836 0.0945 -0.0136 -0.1479 0.0557 -0.2088 0.0214 97. (0.00068) RY*( 4) C 4 s( 14.59%)p 5.14( 74.97%)d 0.72( 10.44%) 0.0000 -0.0006 -0.0120 0.3817 0.0029 -0.0020 -0.1717 0.1012 0.0057 0.0015 0.5048 -0.4792 -0.1949 -0.0033 -0.3072 0.2994 0.0588 0.0434 -0.0648 -0.1133 0.0264 -0.0398 -0.0126 -0.2048 -0.0555 -0.1565 -0.1164 98. (0.00047) RY*( 5) C 4 s( 64.21%)p 0.40( 25.89%)d 0.15( 9.91%) -0.0000 0.0026 -0.2894 0.7471 -0.0081 0.0052 0.1524 -0.1252 -0.1906 0.0099 -0.0421 0.3779 -0.0967 0.0014 0.1232 -0.0288 -0.1167 -0.0330 -0.0203 0.0748 0.1251 -0.2522 -0.0360 0.1009 -0.0131 0.0059 -0.0320 99. (0.00029) RY*( 6) C 4 s( 18.36%)p 2.94( 53.94%)d 1.51( 27.71%) 0.0000 -0.0030 0.3472 0.2504 -0.0196 -0.0087 -0.4087 0.1300 -0.0746 -0.0126 -0.2651 -0.1229 -0.1358 -0.0173 -0.1157 -0.4752 -0.0792 0.0226 0.1500 0.3217 -0.1962 -0.0334 -0.2322 -0.1564 0.0191 -0.1097 0.1419 100. (0.00017) RY*( 7) C 4 s( 0.95%)p 8.98( 8.56%)d95.01( 90.49%) 0.0000 -0.0029 0.0847 0.0474 -0.0100 -0.0087 -0.1749 -0.0068 0.0356 0.0040 -0.0424 -0.0210 -0.0275 -0.0037 -0.0629 -0.2145 -0.0250 -0.2910 -0.6655 0.1060 0.3317 0.2556 0.0980 0.1096 0.2267 0.0875 -0.3318 101. (0.00018) RY*( 8) C 4 s( 39.48%)p 1.08( 42.56%)d 0.45( 17.96%) 0.0000 0.0058 0.5836 0.2264 0.0537 -0.0059 -0.1793 -0.1611 0.2503 -0.0041 -0.0971 0.2559 0.1585 -0.0080 0.0089 0.3357 0.3032 -0.0202 -0.0694 -0.2516 0.0791 -0.0066 -0.2040 0.1171 -0.1583 0.1210 0.0987 102. (0.00008) RY*( 9) C 4 s( 5.19%)p 0.72( 3.74%)d17.56( 91.08%) 103. (0.00006) RY*(10) C 4 s( 0.72%)p69.16( 49.90%)d68.43( 49.38%) 104. (0.00004) RY*(11) C 4 s( 1.03%)p17.75( 18.24%)d78.52( 80.73%) 105. (0.00003) RY*(12) C 4 s( 1.79%)p12.94( 23.14%)d41.98( 75.07%) 106. (0.00001) RY*(13) C 4 s( 1.46%)p 8.89( 12.99%)d58.56( 85.55%) 107. (0.00002) RY*(14) C 4 s( 0.18%)p80.35( 14.64%)d99.99( 85.18%) 108. (0.00000) RY*(15) C 4 s( 3.40%)p21.40( 72.74%)d 7.02( 23.86%) 109. (0.00000) RY*(16) C 4 s( 3.17%)p 1.66( 5.28%)d28.86( 91.55%) 110. (0.00000) RY*(17) C 4 s( 3.41%)p 1.98( 6.75%)d26.38( 89.85%) 111. (0.00000) RY*(18) C 4 s( 1.77%)p43.07( 76.30%)d12.38( 21.93%) 112. (0.00000) RY*(19) C 4 s( 6.57%)p12.80( 84.07%)d 1.43( 9.36%) 113. (0.00000) RY*(20) C 4 s( 12.04%)p 5.41( 65.17%)d 1.89( 22.78%) 114. (0.00000) RY*(21) C 4 s( 98.84%)p 0.01( 0.80%)d 0.00( 0.37%) 115. (0.00000) RY*(22) C 4 s( 10.41%)p 2.32( 24.20%)d 6.28( 65.38%) 116. (0.00421) RY*( 1) C 5 s( 4.42%)p20.15( 89.15%)d 1.45( 6.43%) 0.0000 -0.0136 0.1948 -0.0780 0.0044 -0.0149 0.3421 -0.1613 0.0022 -0.0303 0.8623 0.0261 0.0548 -0.0000 -0.0000 -0.0000 0.0000 0.1410 -0.0506 -0.0000 0.0000 0.0000 0.0000 0.1753 0.0986 0.0364 0.0038 117. (0.00136) RY*( 2) C 5 s( 6.78%)p 8.48( 57.45%)d 5.28( 35.78%) -0.0000 0.0193 0.2481 -0.0763 0.0040 -0.0228 0.5815 -0.2295 0.0474 0.0168 -0.3952 0.1559 -0.0117 -0.0000 -0.0000 -0.0000 0.0000 0.2119 -0.3233 -0.0000 0.0000 0.0000 0.0000 -0.0282 0.1479 -0.1916 -0.3860 118. (0.00095) RY*( 3) C 5 s( 0.00%)p 1.00( 86.74%)d 0.15( 13.26%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0394 0.5758 0.6871 -0.2495 -0.0000 -0.0000 0.1819 -0.1356 -0.2830 -0.0329 -0.0000 -0.0000 -0.0000 -0.0000 119. (0.00066) RY*( 4) C 5 s( 0.00%)p 1.00( 91.57%)d 0.09( 8.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0072 0.7151 -0.5907 -0.2352 0.0000 -0.0000 -0.2380 -0.0262 0.0714 0.1480 0.0000 0.0000 0.0000 0.0000 120. (0.00059) RY*( 5) C 5 s( 83.82%)p 0.12( 9.88%)d 0.08( 6.30%) -0.0000 0.0035 0.3067 0.8626 -0.0024 -0.0082 -0.1203 -0.0757 0.2114 0.0025 -0.0148 0.1735 -0.0592 0.0000 -0.0000 0.0000 0.0000 0.1248 -0.0318 0.0000 -0.0000 -0.0000 -0.0000 0.0749 0.0872 0.1782 0.0386 121. (0.00020) RY*( 6) C 5 s( 8.20%)p 7.17( 58.80%)d 4.02( 32.99%) -0.0000 0.0027 0.2039 -0.1997 0.0239 -0.0181 -0.4982 0.0098 -0.1970 0.0146 0.0991 0.5320 0.0869 0.0000 -0.0000 0.0000 -0.0000 0.3893 -0.2817 0.0000 -0.0000 -0.0000 -0.0000 -0.2626 -0.0418 -0.1642 0.0371 122. (0.00020) RY*( 7) C 5 s( 0.00%)p 1.00( 1.34%)d73.37( 98.66%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0062 0.0195 0.1029 -0.0493 0.0000 -0.0000 0.1597 0.7536 0.0026 0.6270 0.0000 0.0000 0.0000 0.0000 123. (0.00015) RY*( 8) C 5 s( 29.57%)p 1.59( 46.98%)d 0.79( 23.44%) -0.0000 -0.0063 0.4465 -0.3028 -0.0681 -0.0107 -0.3549 0.1008 0.4124 0.0041 -0.0002 -0.3234 -0.2427 -0.0000 0.0000 0.0000 0.0000 0.0261 -0.1365 0.0000 -0.0000 -0.0000 0.0000 0.2151 -0.0679 0.2181 -0.3416 124. (0.00007) RY*( 9) C 5 s( 19.85%)p 0.49( 9.67%)d 3.55( 70.48%) 125. (0.00006) RY*(10) C 5 s( 0.00%)p 1.00( 64.94%)d 0.54( 35.06%) 126. (0.00004) RY*(11) C 5 s( 0.00%)p 1.00( 5.91%)d15.93( 94.09%) 127. (0.00002) RY*(12) C 5 s( 0.00%)p 1.00( 6.72%)d13.89( 93.28%) 128. (0.00000) RY*(13) C 5 s( 8.86%)p 2.75( 24.32%)d 7.55( 66.83%) 129. (0.00000) RY*(14) C 5 s( 5.40%)p 1.32( 7.13%)d16.19( 87.46%) 130. (0.00000) RY*(15) C 5 s( 2.55%)p38.24( 97.43%)d 0.01( 0.02%) 131. (0.00000) RY*(16) C 5 s( 13.21%)p 6.15( 81.21%)d 0.42( 5.58%) 132. (0.00001) RY*(17) C 5 s( 0.00%)p 1.00( 42.92%)d 1.33( 57.08%) 133. (0.00000) RY*(18) C 5 s( 2.54%)p38.41( 97.38%)d 0.03( 0.08%) 134. (0.00001) RY*(19) C 5 s( 3.00%)p 1.56( 4.69%)d30.74( 92.30%) 135. (0.00000) RY*(20) C 5 s( 3.32%)p 2.01( 6.68%)d27.14( 90.00%) 136. (0.00000) RY*(21) C 5 s( 8.97%)p 1.00( 9.01%)d 9.14( 82.02%) 137. (0.00000) RY*(22) C 5 s( 99.50%)p 0.00( 0.48%)d 0.00( 0.02%) 138. (0.00417) RY*( 1) C 6 s( 3.69%)p24.48( 90.28%)d 1.63( 6.03%) -0.0000 0.0157 0.1650 0.0969 -0.0027 -0.0242 0.6045 -0.1226 0.0190 0.0075 -0.2092 -0.0424 -0.0189 -0.0215 0.6819 0.0869 0.0498 -0.0721 -0.0094 0.0333 0.0867 -0.1028 -0.0329 -0.0881 0.0012 0.1566 0.0491 139. (0.00153) RY*( 2) C 6 s( 5.31%)p11.32( 60.13%)d 6.51( 34.56%) 0.0000 -0.0187 0.2290 0.0174 -0.0041 -0.0136 0.4487 -0.1247 0.0393 -0.0164 0.3847 -0.1101 0.0489 0.0151 -0.4312 0.1832 -0.0149 -0.0374 -0.2301 -0.1764 0.2187 -0.0216 0.4050 -0.2017 -0.0573 0.0437 -0.0440 140. (0.00083) RY*( 3) C 6 s( 3.44%)p25.03( 86.09%)d 3.05( 10.47%) 0.0000 0.0015 0.0242 0.1838 0.0039 0.0094 0.1665 0.1050 -0.0969 -0.0314 -0.5547 -0.4667 0.2496 -0.0193 -0.3130 -0.3038 0.1823 -0.0614 -0.0723 0.1029 -0.0836 -0.0945 0.0136 -0.1479 0.0557 -0.2088 0.0214 141. (0.00068) RY*( 4) C 6 s( 14.59%)p 5.14( 74.97%)d 0.72( 10.44%) 0.0000 -0.0006 -0.0120 0.3817 0.0029 -0.0020 -0.1717 0.1012 0.0057 0.0015 0.5048 -0.4792 -0.1949 0.0033 0.3072 -0.2994 -0.0588 0.0434 -0.0648 0.1133 -0.0264 0.0398 0.0126 -0.2048 -0.0555 -0.1565 -0.1164 142. (0.00047) RY*( 5) C 6 s( 64.21%)p 0.40( 25.89%)d 0.15( 9.91%) -0.0000 0.0026 -0.2894 0.7471 -0.0081 0.0052 0.1524 -0.1252 -0.1906 0.0099 -0.0421 0.3779 -0.0967 -0.0014 -0.1232 0.0288 0.1167 -0.0330 -0.0203 -0.0748 -0.1251 0.2522 0.0360 0.1009 -0.0131 0.0059 -0.0320 143. (0.00029) RY*( 6) C 6 s( 18.36%)p 2.94( 53.94%)d 1.51( 27.71%) 0.0000 -0.0030 0.3472 0.2504 -0.0196 -0.0087 -0.4087 0.1300 -0.0746 -0.0126 -0.2651 -0.1229 -0.1358 0.0173 0.1157 0.4752 0.0792 0.0226 0.1500 -0.3217 0.1962 0.0334 0.2322 -0.1564 0.0191 -0.1097 0.1419 144. (0.00017) RY*( 7) C 6 s( 0.95%)p 8.98( 8.56%)d95.01( 90.49%) 0.0000 -0.0029 0.0847 0.0474 -0.0100 -0.0087 -0.1749 -0.0068 0.0356 0.0040 -0.0424 -0.0210 -0.0275 0.0037 0.0629 0.2145 0.0250 -0.2910 -0.6655 -0.1060 -0.3317 -0.2556 -0.0980 0.1096 0.2267 0.0875 -0.3318 145. (0.00018) RY*( 8) C 6 s( 39.48%)p 1.08( 42.56%)d 0.45( 17.96%) 0.0000 0.0058 0.5836 0.2264 0.0537 -0.0059 -0.1793 -0.1611 0.2503 -0.0041 -0.0971 0.2559 0.1585 0.0080 -0.0089 -0.3357 -0.3032 -0.0202 -0.0694 0.2516 -0.0791 0.0066 0.2040 0.1171 -0.1583 0.1210 0.0987 146. (0.00008) RY*( 9) C 6 s( 5.19%)p 0.72( 3.74%)d17.56( 91.08%) 147. (0.00006) RY*(10) C 6 s( 0.72%)p69.16( 49.90%)d68.43( 49.38%) 148. (0.00004) RY*(11) C 6 s( 1.03%)p17.75( 18.24%)d78.52( 80.73%) 149. (0.00003) RY*(12) C 6 s( 1.79%)p12.94( 23.14%)d41.98( 75.07%) 150. (0.00001) RY*(13) C 6 s( 1.46%)p 8.89( 12.99%)d58.56( 85.55%) 151. (0.00002) RY*(14) C 6 s( 0.18%)p80.35( 14.64%)d99.99( 85.18%) 152. (0.00000) RY*(15) C 6 s( 3.40%)p21.40( 72.74%)d 7.02( 23.86%) 153. (0.00000) RY*(16) C 6 s( 3.17%)p 1.66( 5.28%)d28.86( 91.55%) 154. (0.00000) RY*(17) C 6 s( 3.41%)p 1.98( 6.75%)d26.38( 89.85%) 155. (0.00000) RY*(18) C 6 s( 1.77%)p43.07( 76.30%)d12.38( 21.93%) 156. (0.00000) RY*(19) C 6 s( 6.57%)p12.80( 84.07%)d 1.43( 9.36%) 157. (0.00000) RY*(20) C 6 s( 12.04%)p 5.41( 65.17%)d 1.89( 22.78%) 158. (0.00000) RY*(21) C 6 s( 98.84%)p 0.01( 0.80%)d 0.00( 0.37%) 159. (0.00000) RY*(22) C 6 s( 10.41%)p 2.32( 24.20%)d 6.28( 65.38%) 160. (0.00101) RY*( 1) H 7 s( 97.97%)p 0.02( 2.03%) -0.0035 0.9898 0.0058 0.0057 0.1009 -0.1003 161. (0.00016) RY*( 2) H 7 s( 47.76%)p 1.09( 52.24%) -0.0025 -0.0642 0.6881 0.6005 0.2236 -0.3344 162. (0.00013) RY*( 3) H 7 s( 1.67%)p58.79( 98.33%) 0.0011 -0.0305 0.1257 -0.1609 0.8246 0.5267 163. (0.00006) RY*( 4) H 7 s( 48.28%)p 1.07( 51.72%) 164. (0.00003) RY*( 5) H 7 s( 4.35%)p22.00( 95.65%) 165. (0.00143) RY*( 1) H 8 s( 97.53%)p 0.03( 2.47%) -0.0043 0.9876 0.0016 0.0558 0.0947 -0.1123 166. (0.00013) RY*( 2) H 8 s( 6.86%)p13.57( 93.14%) 0.0010 -0.0460 0.2579 -0.3658 0.8788 0.1586 167. (0.00012) RY*( 3) H 8 s( 32.00%)p 2.12( 68.00%) 0.0009 -0.0785 0.5602 -0.1296 -0.0761 -0.8108 168. (0.00008) RY*( 4) H 8 s( 61.31%)p 0.63( 38.69%) 169. (0.00004) RY*( 5) H 8 s( 2.32%)p42.06( 97.68%) 170. (0.00151) RY*( 1) H 9 s( 98.53%)p 0.01( 1.47%) -0.0043 0.9926 0.0008 -0.0944 0.0758 0.0000 171. (0.00013) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 172. (0.00012) RY*( 3) H 9 s( 30.19%)p 2.31( 69.81%) -0.0003 -0.0763 0.5441 -0.1358 0.8244 0.0000 173. (0.00008) RY*( 4) H 9 s( 67.71%)p 0.48( 32.29%) 174. (0.00003) RY*( 5) H 9 s( 3.60%)p26.80( 96.40%) 175. (0.00084) RY*( 1) H 10 s( 96.89%)p 0.03( 3.11%) -0.0038 0.9843 0.0081 -0.0762 0.1592 -0.0000 176. (0.00016) RY*( 2) H 10 s( 50.67%)p 0.97( 49.33%) -0.0019 -0.0717 0.7082 -0.6985 0.0730 -0.0000 177. (0.00013) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 178. (0.00006) RY*( 4) H 10 s( 47.57%)p 1.10( 52.43%) 179. (0.00002) RY*( 5) H 10 s( 4.90%)p19.42( 95.10%) 180. (0.00143) RY*( 1) H 11 s( 97.53%)p 0.03( 2.47%) -0.0043 0.9876 0.0016 0.0558 0.0947 0.1123 181. (0.00013) RY*( 2) H 11 s( 6.86%)p13.57( 93.14%) 0.0010 -0.0460 0.2579 -0.3658 0.8788 -0.1586 182. (0.00012) RY*( 3) H 11 s( 32.00%)p 2.12( 68.00%) 0.0009 -0.0785 0.5602 -0.1296 -0.0761 0.8108 183. (0.00008) RY*( 4) H 11 s( 61.31%)p 0.63( 38.69%) 184. (0.00004) RY*( 5) H 11 s( 2.32%)p42.06( 97.68%) 185. (0.00101) RY*( 1) H 12 s( 97.97%)p 0.02( 2.03%) -0.0035 0.9898 0.0058 0.0057 0.1009 0.1003 186. (0.00016) RY*( 2) H 12 s( 47.76%)p 1.09( 52.24%) -0.0025 -0.0642 0.6881 0.6005 0.2236 0.3344 187. (0.00013) RY*( 3) H 12 s( 1.67%)p58.79( 98.33%) 0.0011 -0.0305 0.1257 -0.1609 0.8246 -0.5267 188. (0.00006) RY*( 4) H 12 s( 48.28%)p 1.07( 51.72%) 189. (0.00003) RY*( 5) H 12 s( 4.35%)p22.00( 95.65%) 190. (0.00141) RY*( 1) H 13 s( 97.81%)p 0.02( 2.19%) -0.0040 0.9890 0.0017 -0.0579 -0.1072 0.0839 191. (0.00016) RY*( 2) H 13 s( 20.42%)p 3.90( 79.58%) -0.0003 -0.0587 0.4481 0.3121 -0.8217 -0.1522 192. (0.00012) RY*( 3) H 13 s( 13.20%)p 6.58( 86.80%) 0.0007 -0.0589 0.3585 0.1592 0.0910 0.9135 193. (0.00008) RY*( 4) H 13 s( 64.50%)p 0.55( 35.50%) 194. (0.00003) RY*( 5) H 13 s( 4.10%)p23.39( 95.90%) 195. (0.00152) RY*( 1) H 14 s( 98.44%)p 0.02( 1.56%) -0.0033 0.9921 0.0010 -0.0271 -0.0237 0.1197 196. (0.00015) RY*( 2) H 14 s( 74.29%)p 0.35( 25.71%) 0.0009 -0.0201 0.8617 -0.4272 -0.2730 0.0081 197. (0.00012) RY*( 3) H 14 s( 1.36%)p72.52( 98.64%) 0.0027 -0.0540 0.1033 -0.2808 0.7854 0.5391 198. (0.00007) RY*( 4) H 14 s( 19.72%)p 4.07( 80.28%) 199. (0.00004) RY*( 5) H 14 s( 6.22%)p15.08( 93.78%) 200. (0.00712) RY*( 1) O 15 s( 0.00%)p 1.00( 98.76%)d 0.01( 1.24%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0253 0.9934 -0.0060 -0.0024 -0.0000 -0.0000 0.0200 -0.0752 -0.0214 0.0768 0.0000 0.0000 -0.0000 -0.0000 201. (0.00101) RY*( 2) O 15 s( 68.42%)p 0.43( 29.15%)d 0.04( 2.43%) 0.0000 -0.0004 0.8222 -0.0902 -0.0052 0.0034 -0.3061 -0.2526 0.0002 -0.0078 0.2943 0.2172 -0.0109 0.0000 0.0000 -0.0000 0.0000 -0.0255 0.0554 -0.0000 0.0000 -0.0000 -0.0000 0.0316 0.0040 0.1400 0.0024 202. (0.00079) RY*( 3) O 15 s( 15.36%)p 5.42( 83.24%)d 0.09( 1.40%) -0.0000 -0.0039 -0.2707 0.2833 -0.0058 0.0041 0.0722 0.0415 0.0606 0.0121 0.9028 0.0376 -0.0720 -0.0000 -0.0000 0.0000 -0.0000 0.0498 -0.0272 0.0000 -0.0000 0.0000 0.0000 0.0057 -0.0786 0.0645 -0.0210 203. (0.00020) RY*( 4) O 15 s( 0.00%)p 1.00( 3.54%)d27.22( 96.46%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0514 0.0534 -0.1241 0.1206 -0.0000 -0.0000 -0.5842 0.1436 0.7558 -0.1774 -0.0000 -0.0000 0.0000 0.0000 204. (0.00013) RY*( 5) O 15 s( 4.69%)p11.15( 52.33%)d 9.16( 42.98%) 0.0000 0.0197 0.2151 0.0086 0.0143 0.0421 0.6788 0.0494 0.1706 -0.0322 -0.0814 -0.0199 -0.1451 0.0000 -0.0000 -0.0000 -0.0000 0.3487 0.0457 -0.0000 -0.0000 0.0000 -0.0000 0.0273 -0.0828 0.5457 -0.0270 205. (0.00007) RY*( 6) O 15 s( 2.18%)p28.65( 62.43%)d16.24( 35.39%) 206. (0.00004) RY*( 7) O 15 s( 23.43%)p 1.01( 23.68%)d 2.26( 52.89%) 207. (0.00004) RY*( 8) O 15 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 208. (0.00000) RY*( 9) O 15 s( 0.56%)p99.99( 84.92%)d25.87( 14.51%) 209. (0.00001) RY*(10) O 15 s( 71.99%)p 0.14( 9.74%)d 0.25( 18.27%) 210. (0.00001) RY*(11) O 15 s( 0.00%)p 1.00( 98.13%)d 0.02( 1.87%) 211. (0.00000) RY*(12) O 15 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 212. (0.00001) RY*(13) O 15 s( 6.87%)p11.25( 77.27%)d 2.31( 15.86%) 213. (0.00000) RY*(14) O 15 s( 0.55%)p 0.19( 0.11%)d99.99( 99.34%) 214. (0.00000) RY*(15) O 15 s( 0.53%)p99.99( 86.06%)d25.35( 13.41%) 215. (0.00000) RY*(16) O 15 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 216. (0.00000) RY*(17) O 15 s( 99.87%)p 0.00( 0.07%)d 0.00( 0.06%) 217. (0.00000) RY*(18) O 15 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 218. (0.00000) RY*(19) O 15 s( 0.20%)p 2.62( 0.53%)d99.99( 99.27%) 219. (0.00000) RY*(20) O 15 s( 0.13%)p24.82( 3.34%)d99.99( 96.53%) 220. (0.00001) RY*(21) O 15 s( 5.25%)p16.62( 87.19%)d 1.44( 7.56%) 221. (0.00000) RY*(22) O 15 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 222. (0.00141) RY*( 1) H 16 s( 97.81%)p 0.02( 2.19%) -0.0040 0.9890 0.0017 -0.0579 -0.1072 -0.0839 223. (0.00016) RY*( 2) H 16 s( 20.42%)p 3.90( 79.58%) -0.0003 -0.0587 0.4481 0.3121 -0.8217 0.1522 224. (0.00012) RY*( 3) H 16 s( 13.20%)p 6.58( 86.80%) 0.0007 -0.0589 0.3585 0.1592 0.0910 -0.9135 225. (0.00008) RY*( 4) H 16 s( 64.50%)p 0.55( 35.50%) 226. (0.00003) RY*( 5) H 16 s( 4.10%)p23.39( 95.90%) 227. (0.00152) RY*( 1) H 17 s( 98.44%)p 0.02( 1.56%) -0.0033 0.9921 0.0010 -0.0271 -0.0237 -0.1197 228. (0.00015) RY*( 2) H 17 s( 74.29%)p 0.35( 25.71%) 0.0009 -0.0201 0.8617 -0.4272 -0.2730 -0.0081 229. (0.00012) RY*( 3) H 17 s( 1.36%)p72.52( 98.64%) 0.0027 -0.0540 0.1033 -0.2808 0.7854 -0.5391 230. (0.00007) RY*( 4) H 17 s( 19.72%)p 4.07( 80.28%) 231. (0.00004) RY*( 5) H 17 s( 6.22%)p15.08( 93.78%) 232. (0.06253) BD*( 1) C 1 - C 2 ( 48.42%) 0.6959* C 1 s( 26.66%)p 2.74( 73.17%)d 0.01( 0.17%) 0.0002 0.5163 0.0011 -0.0049 0.0001 -0.3241 0.0067 0.0023 -0.0001 0.3238 -0.0218 -0.0016 -0.0021 -0.7219 -0.0077 0.0093 0.0030 -0.0055 -0.0015 0.0232 -0.0023 -0.0192 -0.0013 -0.0016 0.0022 0.0267 -0.0024 ( 51.58%) -0.7182* C 2 s( 34.30%)p 1.91( 65.66%)d 0.00( 0.04%) 0.0001 0.5854 0.0174 0.0005 0.0004 0.2744 0.0088 -0.0076 0.0002 -0.2845 -0.0201 0.0105 -0.0013 0.7068 -0.0054 -0.0073 0.0042 0.0003 0.0008 0.0112 0.0003 -0.0123 0.0001 -0.0006 -0.0012 0.0104 0.0020 233. (0.01401) BD*( 1) C 1 - C 6 ( 49.37%) 0.7026* C 1 s( 28.26%)p 2.53( 71.64%)d 0.00( 0.09%) -0.0001 -0.5312 -0.0212 0.0025 0.0001 0.0023 -0.0032 0.0008 0.0025 0.8458 -0.0106 -0.0116 -0.0006 -0.0011 0.0269 -0.0049 -0.0006 -0.0003 -0.0003 -0.0027 0.0021 -0.0117 0.0044 0.0244 0.0004 0.0124 0.0027 ( 50.63%) -0.7116* C 6 s( 27.21%)p 2.67( 72.70%)d 0.00( 0.09%) -0.0003 -0.5214 -0.0145 0.0008 -0.0000 0.0004 -0.0017 -0.0010 -0.0020 -0.8518 0.0075 0.0126 0.0009 -0.0161 0.0304 -0.0020 -0.0009 -0.0011 0.0010 0.0009 -0.0022 0.0061 -0.0044 0.0266 -0.0025 0.0123 0.0018 234. (0.01475) BD*( 1) C 1 - H 16 ( 39.61%) 0.6293* C 1 s( 21.45%)p 3.66( 78.45%)d 0.00( 0.10%) 0.0002 -0.4629 0.0114 -0.0049 0.0002 -0.8328 -0.0073 -0.0049 -0.0022 -0.2883 0.0065 -0.0000 -0.0009 -0.0862 0.0179 -0.0020 -0.0007 -0.0154 -0.0041 0.0048 -0.0039 0.0044 -0.0042 -0.0221 -0.0027 0.0147 0.0024 ( 60.39%) -0.7771* H 16 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0021 -0.0002 0.0156 0.0069 0.0026 235. (0.01056) BD*( 1) C 1 - H 17 ( 38.79%) 0.6228* C 1 s( 23.60%)p 3.23( 76.33%)d 0.00( 0.07%) -0.0001 0.4858 -0.0076 0.0046 0.0002 -0.4467 -0.0158 -0.0024 -0.0004 0.3067 0.0012 0.0036 -0.0013 0.6850 0.0057 0.0104 0.0031 -0.0110 -0.0010 -0.0163 -0.0063 0.0097 0.0062 0.0042 0.0014 0.0087 0.0025 ( 61.21%) -0.7824* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0018 0.0003 0.0086 -0.0089 -0.0126 236. (0.06253) BD*( 1) C 2 - C 3 ( 51.58%) 0.7182* C 2 s( 34.30%)p 1.91( 65.66%)d 0.00( 0.04%) 0.0001 0.5854 0.0174 0.0005 0.0004 0.2744 0.0088 -0.0076 0.0002 -0.2845 -0.0201 0.0105 -0.0013 -0.7068 0.0054 0.0073 -0.0042 0.0003 0.0008 -0.0112 -0.0003 0.0123 -0.0001 -0.0006 -0.0012 0.0104 0.0020 ( 48.42%) -0.6959* C 3 s( 26.66%)p 2.74( 73.17%)d 0.01( 0.17%) 0.0002 0.5163 0.0011 -0.0049 0.0001 -0.3241 0.0067 0.0023 -0.0001 0.3238 -0.0218 -0.0016 -0.0021 0.7219 0.0077 -0.0093 -0.0030 -0.0055 -0.0015 -0.0232 0.0023 0.0192 0.0013 -0.0016 0.0022 0.0267 -0.0024 237. (0.01387) BD*( 1) C 2 - O 15 ( 65.94%) 0.8121* C 2 s( 31.33%)p 2.19( 68.55%)d 0.00( 0.12%) 0.0000 0.5571 -0.0542 -0.0006 -0.0018 -0.5686 0.0471 0.0050 0.0025 0.5983 -0.0446 -0.0045 -0.0014 0.0000 -0.0000 -0.0000 0.0000 -0.0286 -0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0009 -0.0010 -0.0193 0.0010 ( 34.06%) -0.5836* O 15 s( 43.45%)p 1.29( 56.08%)d 0.01( 0.47%) 0.0000 0.6591 -0.0119 -0.0056 -0.0001 0.5264 -0.0123 0.0001 -0.0004 -0.5323 0.0125 0.0004 0.0004 0.0000 -0.0000 -0.0000 -0.0000 -0.0574 -0.0038 -0.0000 -0.0000 0.0000 -0.0000 -0.0016 -0.0000 -0.0367 -0.0021 238. (0.08370) BD*( 2) C 2 - O 15 ( 67.37%) 0.8208* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) -0.0001 -0.0031 -0.0038 -0.0027 -0.0006 0.7221 0.0230 0.0124 -0.0089 0.6892 0.0293 0.0216 -0.0090 0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0043 0.0000 0.0000 -0.0000 0.0000 -0.0350 -0.0059 0.0011 0.0024 ( 32.63%) -0.5712* O 15 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 -0.0055 0.0004 0.0009 -0.0000 0.7130 -0.0147 0.0021 -0.0023 0.6982 -0.0120 0.0008 -0.0020 0.0000 -0.0000 0.0000 -0.0000 -0.0012 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0616 0.0010 0.0006 -0.0000 239. (0.01401) BD*( 1) C 3 - C 4 ( 49.37%) 0.7026* C 3 s( 28.26%)p 2.53( 71.64%)d 0.00( 0.09%) -0.0001 -0.5312 -0.0212 0.0025 0.0001 0.0023 -0.0032 0.0008 0.0025 0.8458 -0.0106 -0.0116 -0.0006 0.0011 -0.0269 0.0049 0.0006 -0.0003 -0.0003 0.0027 -0.0021 0.0117 -0.0044 0.0244 0.0004 0.0124 0.0027 ( 50.63%) -0.7116* C 4 s( 27.21%)p 2.67( 72.70%)d 0.00( 0.09%) -0.0003 -0.5214 -0.0145 0.0008 -0.0000 0.0004 -0.0017 -0.0010 -0.0020 -0.8518 0.0075 0.0126 0.0009 0.0161 -0.0304 0.0020 0.0009 -0.0011 0.0010 -0.0009 0.0022 -0.0061 0.0044 0.0266 -0.0025 0.0123 0.0018 240. (0.01475) BD*( 1) C 3 - H 13 ( 39.61%) 0.6293* C 3 s( 21.45%)p 3.66( 78.45%)d 0.00( 0.10%) 0.0002 -0.4629 0.0114 -0.0049 0.0002 -0.8328 -0.0073 -0.0049 -0.0022 -0.2883 0.0065 -0.0000 -0.0009 0.0862 -0.0179 0.0020 0.0007 -0.0154 -0.0041 -0.0048 0.0039 -0.0044 0.0042 -0.0221 -0.0027 0.0147 0.0024 ( 60.39%) -0.7771* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0021 -0.0002 0.0156 0.0069 -0.0026 241. (0.01056) BD*( 1) C 3 - H 14 ( 38.79%) 0.6228* C 3 s( 23.60%)p 3.23( 76.33%)d 0.00( 0.07%) -0.0001 0.4858 -0.0076 0.0046 0.0002 -0.4467 -0.0158 -0.0024 -0.0004 0.3067 0.0012 0.0036 -0.0013 -0.6850 -0.0057 -0.0104 -0.0031 -0.0110 -0.0010 0.0163 0.0063 -0.0097 -0.0062 0.0042 0.0014 0.0087 0.0025 ( 61.21%) -0.7824* H 14 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0018 0.0003 0.0086 -0.0089 0.0126 242. (0.01391) BD*( 1) C 4 - C 5 ( 49.90%) 0.7064* C 4 s( 28.36%)p 2.52( 71.55%)d 0.00( 0.09%) -0.0002 -0.5323 -0.0163 0.0000 0.0001 -0.3727 0.0125 0.0034 -0.0016 0.3125 -0.0282 -0.0026 -0.0000 -0.6912 -0.0062 0.0123 0.0016 0.0057 0.0010 -0.0203 0.0034 0.0098 0.0027 -0.0013 -0.0018 -0.0189 0.0030 ( 50.10%) -0.7078* C 5 s( 27.93%)p 2.58( 71.97%)d 0.00( 0.10%) -0.0002 -0.5282 0.0155 -0.0006 0.0000 0.3625 0.0033 -0.0051 0.0007 -0.2975 -0.0205 0.0074 0.0021 0.7062 -0.0231 -0.0095 -0.0009 0.0135 -0.0054 -0.0191 0.0008 0.0166 -0.0010 -0.0006 -0.0002 -0.0113 -0.0011 243. (0.01729) BD*( 1) C 4 - H 11 ( 40.13%) 0.6335* C 4 s( 21.94%)p 3.55( 77.96%)d 0.00( 0.10%) -0.0000 0.4680 -0.0175 -0.0021 -0.0002 -0.8337 -0.0087 -0.0054 -0.0013 -0.2873 0.0059 -0.0027 -0.0007 -0.0402 0.0145 0.0002 -0.0004 0.0139 0.0032 -0.0032 0.0038 -0.0015 0.0031 0.0235 0.0004 -0.0153 -0.0008 ( 59.87%) -0.7737* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0026 0.0001 0.0166 0.0062 0.0023 244. (0.01281) BD*( 1) C 4 - H 12 ( 39.77%) 0.6306* C 4 s( 22.49%)p 3.44( 77.42%)d 0.00( 0.08%) -0.0002 0.4742 -0.0106 0.0034 0.0003 0.4049 0.0161 0.0033 0.0010 -0.3030 -0.0002 -0.0050 -0.0002 -0.7197 -0.0092 -0.0107 -0.0006 -0.0082 0.0002 -0.0199 -0.0015 0.0117 0.0036 0.0033 0.0006 0.0134 0.0022 ( 60.23%) -0.7761* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0014 0.0002 -0.0068 0.0070 0.0151 245. (0.01391) BD*( 1) C 5 - C 6 ( 50.10%) 0.7078* C 5 s( 27.93%)p 2.58( 71.97%)d 0.00( 0.10%) 0.0002 0.5282 -0.0155 0.0006 -0.0000 -0.3625 -0.0033 0.0051 -0.0007 0.2975 0.0205 -0.0074 -0.0021 0.7062 -0.0231 -0.0095 -0.0009 -0.0135 0.0054 -0.0191 0.0008 0.0166 -0.0010 0.0006 0.0002 0.0113 0.0011 ( 49.90%) -0.7064* C 6 s( 28.36%)p 2.52( 71.55%)d 0.00( 0.09%) 0.0002 0.5323 0.0163 -0.0000 -0.0001 0.3727 -0.0125 -0.0034 0.0016 -0.3125 0.0282 0.0026 0.0000 -0.6912 -0.0062 0.0123 0.0016 -0.0057 -0.0010 -0.0203 0.0034 0.0098 0.0027 0.0013 0.0018 0.0189 -0.0030 246. (0.01771) BD*( 1) C 5 - H 9 ( 40.39%) 0.6355* C 5 s( 21.81%)p 3.58( 78.09%)d 0.00( 0.10%) 0.0000 -0.4667 -0.0178 0.0023 0.0001 -0.8566 -0.0021 -0.0055 -0.0017 -0.2161 -0.0186 -0.0023 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0187 0.0035 -0.0000 0.0000 0.0000 -0.0000 -0.0197 -0.0040 0.0147 0.0034 ( 59.61%) -0.7721* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0028 -0.0002 0.0180 0.0024 0.0000 247. (0.01225) BD*( 1) C 5 - H 10 ( 39.76%) 0.6306* C 5 s( 22.34%)p 3.47( 77.58%)d 0.00( 0.08%) -0.0002 0.4725 0.0109 0.0017 0.0002 -0.0351 -0.0124 0.0018 -0.0005 -0.8798 -0.0157 -0.0122 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0048 -0.0013 0.0000 -0.0000 -0.0000 0.0000 -0.0244 -0.0025 -0.0141 -0.0030 ( 60.24%) -0.7761* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0009 0.0001 -0.0008 0.0175 0.0000 248. (0.01281) BD*( 1) C 6 - H 7 ( 39.77%) 0.6306* C 6 s( 22.49%)p 3.44( 77.42%)d 0.00( 0.08%) 0.0002 -0.4742 0.0106 -0.0034 -0.0003 -0.4049 -0.0161 -0.0033 -0.0010 0.3030 0.0002 0.0050 0.0002 -0.7197 -0.0092 -0.0107 -0.0006 0.0082 -0.0002 -0.0199 -0.0015 0.0117 0.0036 -0.0033 -0.0006 -0.0134 -0.0022 ( 60.23%) -0.7761* H 7 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0014 -0.0002 0.0068 -0.0070 0.0151 249. (0.01729) BD*( 1) C 6 - H 8 ( 40.13%) 0.6335* C 6 s( 21.94%)p 3.55( 77.96%)d 0.00( 0.10%) -0.0000 0.4680 -0.0175 -0.0021 -0.0002 -0.8337 -0.0087 -0.0054 -0.0013 -0.2873 0.0059 -0.0027 -0.0007 0.0402 -0.0145 -0.0002 0.0004 0.0139 0.0032 0.0032 -0.0038 0.0015 -0.0031 0.0235 0.0004 -0.0153 -0.0008 ( 59.87%) -0.7737* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0026 0.0001 0.0166 0.0062 -0.0023 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 2 147.7 134.0 148.8 136.6 1.8 30.1 313.0 2.3 2. BD ( 1) C 1 - C 6 90.7 270.0 -- -- -- 90.8 89.7 1.5 4. BD ( 1) C 1 - H 17 39.5 144.7 38.5 146.3 1.4 -- -- -- 5. BD ( 1) C 2 - C 3 147.7 314.0 149.9 313.0 2.3 31.2 136.6 1.8 7. BD ( 2) C 2 - O 15 90.0 134.1 90.0 224.3 90.3 90.0 224.5 89.6 8. BD ( 1) C 3 - C 4 89.3 270.0 -- -- -- 89.2 89.7 1.5 10. BD ( 1) C 3 - H 14 140.5 144.7 141.5 146.3 1.4 -- -- -- 11. BD ( 1) C 4 - C 5 34.4 320.4 33.7 321.8 1.0 144.8 139.5 1.0 12. BD ( 1) C 4 - H 11 92.6 199.1 91.7 198.5 1.1 -- -- -- 14. BD ( 1) C 5 - C 6 34.4 140.4 35.2 139.5 1.0 146.3 321.8 1.0 15. BD ( 1) C 5 - H 9 90.0 14.2 90.0 15.3 1.1 -- -- -- 18. BD ( 1) C 6 - H 8 87.4 199.1 88.3 198.5 1.1 -- -- -- 26. LP ( 1) O 15 -- -- 90.0 134.0 -- -- -- -- 27. LP ( 2) O 15 -- -- 0.0 0.0 -- -- -- -- 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 / 72. RY*( 1) C 3 1.46 1.51 0.042 1. BD ( 1) C 1 - C 2 /138. RY*( 1) C 6 0.80 1.48 0.031 1. BD ( 1) C 1 - C 2 /200. RY*( 1) O 15 1.68 1.36 0.043 1. BD ( 1) C 1 - C 2 /233. BD*( 1) C 1 - C 6 0.77 1.00 0.025 1. BD ( 1) C 1 - C 2 /237. BD*( 1) C 2 - O 15 0.56 1.25 0.024 1. BD ( 1) C 1 - C 2 /241. BD*( 1) C 3 - H 14 1.19 1.04 0.031 1. BD ( 1) C 1 - C 2 /248. BD*( 1) C 6 - H 7 1.53 1.03 0.035 2. BD ( 1) C 1 - C 6 /116. RY*( 1) C 5 0.99 1.47 0.034 2. BD ( 1) C 1 - C 6 /234. BD*( 1) C 1 - H 16 0.51 0.98 0.020 2. BD ( 1) C 1 - C 6 /237. BD*( 1) C 2 - O 15 2.14 1.22 0.046 2. BD ( 1) C 1 - C 6 /238. BD*( 2) C 2 - O 15 2.12 0.62 0.033 2. BD ( 1) C 1 - C 6 /245. BD*( 1) C 5 - C 6 0.59 0.99 0.022 2. BD ( 1) C 1 - C 6 /247. BD*( 1) C 5 - H 10 1.65 1.00 0.036 3. BD ( 1) C 1 - H 16 /237. BD*( 1) C 2 - O 15 1.32 1.12 0.035 3. BD ( 1) C 1 - H 16 /238. BD*( 2) C 2 - O 15 6.52 0.52 0.053 3. BD ( 1) C 1 - H 16 /249. BD*( 1) C 6 - H 8 2.67 0.89 0.044 4. BD ( 1) C 1 - H 17 /139. RY*( 2) C 6 0.51 1.82 0.027 4. BD ( 1) C 1 - H 17 /236. BD*( 1) C 2 - C 3 3.50 0.89 0.050 4. BD ( 1) C 1 - H 17 /237. BD*( 1) C 2 - O 15 0.70 1.12 0.025 4. BD ( 1) C 1 - H 17 /245. BD*( 1) C 5 - C 6 2.67 0.88 0.043 5. BD ( 1) C 2 - C 3 / 28. RY*( 1) C 1 1.46 1.51 0.042 5. BD ( 1) C 2 - C 3 / 94. RY*( 1) C 4 0.80 1.48 0.031 5. BD ( 1) C 2 - C 3 /200. RY*( 1) O 15 1.68 1.36 0.043 5. BD ( 1) C 2 - C 3 /235. BD*( 1) C 1 - H 17 1.19 1.04 0.031 5. BD ( 1) C 2 - C 3 /237. BD*( 1) C 2 - O 15 0.56 1.25 0.024 5. BD ( 1) C 2 - C 3 /239. BD*( 1) C 3 - C 4 0.77 1.00 0.025 5. BD ( 1) C 2 - C 3 /244. BD*( 1) C 4 - H 12 1.53 1.03 0.035 6. BD ( 1) C 2 - O 15 / 50. RY*( 1) C 2 1.83 2.00 0.054 6. BD ( 1) C 2 - O 15 /232. BD*( 1) C 1 - C 2 0.76 1.48 0.030 6. BD ( 1) C 2 - O 15 /236. BD*( 1) C 2 - C 3 0.76 1.48 0.030 7. BD ( 2) C 2 - O 15 /233. BD*( 1) C 1 - C 6 1.07 0.75 0.025 7. BD ( 2) C 2 - O 15 /234. BD*( 1) C 1 - H 16 1.91 0.75 0.034 7. BD ( 2) C 2 - O 15 /239. BD*( 1) C 3 - C 4 1.07 0.75 0.025 7. BD ( 2) C 2 - O 15 /240. BD*( 1) C 3 - H 13 1.91 0.75 0.034 8. BD ( 1) C 3 - C 4 /116. RY*( 1) C 5 0.99 1.47 0.034 8. BD ( 1) C 3 - C 4 /237. BD*( 1) C 2 - O 15 2.14 1.22 0.046 8. BD ( 1) C 3 - C 4 /238. BD*( 2) C 2 - O 15 2.12 0.62 0.033 8. BD ( 1) C 3 - C 4 /240. BD*( 1) C 3 - H 13 0.51 0.98 0.020 8. BD ( 1) C 3 - C 4 /242. BD*( 1) C 4 - C 5 0.59 0.99 0.022 8. BD ( 1) C 3 - C 4 /247. BD*( 1) C 5 - H 10 1.65 1.00 0.036 9. BD ( 1) C 3 - H 13 /237. BD*( 1) C 2 - O 15 1.32 1.12 0.035 9. BD ( 1) C 3 - H 13 /238. BD*( 2) C 2 - O 15 6.52 0.52 0.053 9. BD ( 1) C 3 - H 13 /243. BD*( 1) C 4 - H 11 2.67 0.89 0.044 10. BD ( 1) C 3 - H 14 / 95. RY*( 2) C 4 0.51 1.82 0.027 10. BD ( 1) C 3 - H 14 /232. BD*( 1) C 1 - C 2 3.50 0.89 0.050 10. BD ( 1) C 3 - H 14 /237. BD*( 1) C 2 - O 15 0.70 1.12 0.025 10. BD ( 1) C 3 - H 14 /242. BD*( 1) C 4 - C 5 2.67 0.88 0.043 11. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 3 0.77 1.49 0.030 11. BD ( 1) C 4 - C 5 /138. RY*( 1) C 6 1.11 1.46 0.036 11. BD ( 1) C 4 - C 5 /239. BD*( 1) C 3 - C 4 0.54 0.98 0.021 11. BD ( 1) C 4 - C 5 /241. BD*( 1) C 3 - H 14 1.65 1.01 0.037 11. BD ( 1) C 4 - C 5 /244. BD*( 1) C 4 - H 12 0.52 1.01 0.020 11. BD ( 1) C 4 - C 5 /245. BD*( 1) C 5 - C 6 0.69 0.99 0.023 11. BD ( 1) C 4 - C 5 /248. BD*( 1) C 6 - H 7 1.71 1.01 0.037 12. BD ( 1) C 4 - H 11 / 72. RY*( 1) C 3 0.58 1.37 0.025 12. BD ( 1) C 4 - H 11 /240. BD*( 1) C 3 - H 13 2.73 0.87 0.044 12. BD ( 1) C 4 - H 11 /246. BD*( 1) C 5 - H 9 2.85 0.88 0.045 13. BD ( 1) C 4 - H 12 / 74. RY*( 3) C 3 0.50 1.78 0.027 13. BD ( 1) C 4 - H 12 /117. RY*( 2) C 5 0.57 1.90 0.029 13. BD ( 1) C 4 - H 12 /236. BD*( 1) C 2 - C 3 2.70 0.89 0.044 13. BD ( 1) C 4 - H 12 /245. BD*( 1) C 5 - C 6 2.85 0.88 0.045 14. BD ( 1) C 5 - C 6 / 28. RY*( 1) C 1 0.77 1.49 0.030 14. BD ( 1) C 5 - C 6 / 94. RY*( 1) C 4 1.11 1.46 0.036 14. BD ( 1) C 5 - C 6 /233. BD*( 1) C 1 - C 6 0.54 0.98 0.021 14. BD ( 1) C 5 - C 6 /235. BD*( 1) C 1 - H 17 1.65 1.01 0.037 14. BD ( 1) C 5 - C 6 /242. BD*( 1) C 4 - C 5 0.69 0.99 0.023 14. BD ( 1) C 5 - C 6 /244. BD*( 1) C 4 - H 12 1.71 1.01 0.037 14. BD ( 1) C 5 - C 6 /248. BD*( 1) C 6 - H 7 0.52 1.01 0.020 15. BD ( 1) C 5 - H 9 /243. BD*( 1) C 4 - H 11 2.78 0.88 0.044 15. BD ( 1) C 5 - H 9 /249. BD*( 1) C 6 - H 8 2.78 0.88 0.044 16. BD ( 1) C 5 - H 10 / 95. RY*( 2) C 4 0.56 1.82 0.029 16. BD ( 1) C 5 - H 10 /139. RY*( 2) C 6 0.56 1.82 0.029 16. BD ( 1) C 5 - H 10 /233. BD*( 1) C 1 - C 6 3.12 0.86 0.046 16. BD ( 1) C 5 - H 10 /239. BD*( 1) C 3 - C 4 3.12 0.86 0.046 17. BD ( 1) C 6 - H 7 / 30. RY*( 3) C 1 0.50 1.78 0.027 17. BD ( 1) C 6 - H 7 /117. RY*( 2) C 5 0.57 1.90 0.029 17. BD ( 1) C 6 - H 7 /232. BD*( 1) C 1 - C 2 2.70 0.89 0.044 17. BD ( 1) C 6 - H 7 /242. BD*( 1) C 4 - C 5 2.85 0.88 0.045 18. BD ( 1) C 6 - H 8 / 28. RY*( 1) C 1 0.58 1.37 0.025 18. BD ( 1) C 6 - H 8 /234. BD*( 1) C 1 - H 16 2.73 0.87 0.044 18. BD ( 1) C 6 - H 8 /246. BD*( 1) C 5 - H 9 2.85 0.88 0.045 19. CR ( 1) C 1 / 51. RY*( 2) C 2 0.73 12.04 0.084 19. CR ( 1) C 1 / 54. RY*( 5) C 2 0.67 11.76 0.079 20. CR ( 1) C 2 / 29. RY*( 2) C 1 0.80 11.25 0.085 20. CR ( 1) C 2 / 73. RY*( 2) C 3 0.80 11.25 0.085 21. CR ( 1) C 3 / 51. RY*( 2) C 2 0.73 12.04 0.084 21. CR ( 1) C 3 / 54. RY*( 5) C 2 0.67 11.76 0.079 22. CR ( 1) C 4 /119. RY*( 4) C 5 0.58 10.95 0.071 23. CR ( 1) C 5 / 97. RY*( 4) C 4 0.59 11.01 0.072 23. CR ( 1) C 5 /141. RY*( 4) C 6 0.59 11.01 0.072 24. CR ( 1) C 6 /119. RY*( 4) C 5 0.58 10.95 0.071 25. CR ( 1) O 15 / 50. RY*( 1) C 2 6.97 19.76 0.333 25. CR ( 1) O 15 /232. BD*( 1) C 1 - C 2 0.56 19.23 0.094 25. CR ( 1) O 15 /236. BD*( 1) C 2 - C 3 0.56 19.23 0.094 26. LP ( 1) O 15 / 50. RY*( 1) C 2 17.66 1.60 0.150 26. LP ( 1) O 15 / 65. RY*( 16) C 2 0.63 3.71 0.044 26. LP ( 1) O 15 / 67. RY*( 18) C 2 0.71 3.57 0.045 26. LP ( 1) O 15 /232. BD*( 1) C 1 - C 2 1.82 1.07 0.040 26. LP ( 1) O 15 /236. BD*( 1) C 2 - C 3 1.82 1.07 0.040 27. LP ( 2) O 15 / 51. RY*( 2) C 2 1.49 2.26 0.053 27. LP ( 2) O 15 / 54. RY*( 5) C 2 1.33 1.99 0.047 27. LP ( 2) O 15 /232. BD*( 1) C 1 - C 2 20.74 0.65 0.105 27. LP ( 2) O 15 /236. BD*( 1) C 2 - C 3 20.74 0.65 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10O) 1. BD ( 1) C 1 - C 2 1.98278 -0.63348 200(v),248(v),72(v),241(v) 138(v),233(g),237(g) 2. BD ( 1) C 1 - C 6 1.97358 -0.60643 238(v),237(v),247(v),116(v) 245(g),234(g) 3. BD ( 1) C 1 - H 16 1.95919 -0.50198 238(v),249(v),237(v) 4. BD ( 1) C 1 - H 17 1.98070 -0.50144 236(v),245(v),237(v),139(v) 5. BD ( 1) C 2 - C 3 1.98278 -0.63348 200(v),244(v),28(v),235(v) 94(v),239(g),237(g) 6. BD ( 1) C 2 - O 15 1.99606 -1.08918 50(g),232(g),236(g) 7. BD ( 2) C 2 - O 15 1.98356 -0.37946 234(v),240(v),233(v),239(v) 8. BD ( 1) C 3 - C 4 1.97358 -0.60643 238(v),237(v),247(v),116(v) 242(g),240(g) 9. BD ( 1) C 3 - H 13 1.95919 -0.50198 238(v),243(v),237(v) 10. BD ( 1) C 3 - H 14 1.98070 -0.50144 232(v),242(v),237(v),95(v) 11. BD ( 1) C 4 - C 5 1.98353 -0.60915 248(v),241(v),138(v),72(v) 245(g),239(g),244(g) 12. BD ( 1) C 4 - H 11 1.97863 -0.49678 246(v),240(v),72(v) 13. BD ( 1) C 4 - H 12 1.97982 -0.49867 245(v),236(v),117(v),74(v) 14. BD ( 1) C 5 - C 6 1.98353 -0.60915 244(v),235(v),94(v),28(v) 242(g),233(g),248(g) 15. BD ( 1) C 5 - H 9 1.97860 -0.49649 243(v),249(v) 16. BD ( 1) C 5 - H 10 1.97787 -0.49660 233(v),239(v),95(v),139(v) 17. BD ( 1) C 6 - H 7 1.97982 -0.49867 242(v),232(v),117(v),30(v) 18. BD ( 1) C 6 - H 8 1.97863 -0.49678 246(v),234(v),28(v) 19. CR ( 1) C 1 1.99918 -10.03845 51(v),54(v) 20. CR ( 1) C 2 1.99932 -10.13324 29(v),73(v) 21. CR ( 1) C 3 1.99918 -10.03845 51(v),54(v) 22. CR ( 1) C 4 1.99928 -10.04143 119(v) 23. CR ( 1) C 5 1.99929 -10.03612 97(v),141(v) 24. CR ( 1) C 6 1.99928 -10.04143 119(v) 25. CR ( 1) O 15 1.99974 -18.84317 50(v),232(v),236(v) 26. LP ( 1) O 15 1.97712 -0.68462 50(v),232(v),236(v),67(v) 65(v) 27. LP ( 2) O 15 1.89419 -0.26486 232(v),236(v),51(v),54(v) 28. RY*( 1) C 1 0.00537 0.87747 29. RY*( 2) C 1 0.00149 1.11544 30. RY*( 3) C 1 0.00111 1.28467 31. RY*( 4) C 1 0.00075 1.04093 32. RY*( 5) C 1 0.00065 1.08895 33. RY*( 6) C 1 0.00033 1.08631 34. RY*( 7) C 1 0.00020 1.44579 35. RY*( 8) C 1 0.00017 1.93240 36. RY*( 9) C 1 0.00007 2.61544 37. RY*( 10) C 1 0.00008 2.54061 38. RY*( 11) C 1 0.00006 2.11774 39. RY*( 12) C 1 0.00003 1.54960 40. RY*( 13) C 1 0.00000 22.90717 41. RY*( 14) C 1 0.00001 1.87128 42. RY*( 15) C 1 0.00001 1.14901 43. RY*( 16) C 1 0.00000 2.95799 44. RY*( 17) C 1 0.00001 0.94221 45. RY*( 18) C 1 0.00001 2.77412 46. RY*( 19) C 1 0.00000 1.42817 47. RY*( 20) C 1 0.00001 3.06389 48. RY*( 21) C 1 0.00000 3.08751 49. RY*( 22) C 1 0.00001 3.40095 50. RY*( 1) C 2 0.01633 0.91206 51. RY*( 2) C 2 0.00403 2.00011 52. RY*( 3) C 2 0.00366 0.97759 53. RY*( 4) C 2 0.00163 1.29638 54. RY*( 5) C 2 0.00131 1.72196 55. RY*( 6) C 2 0.00080 2.68062 56. RY*( 7) C 2 0.00039 2.19053 57. RY*( 8) C 2 0.00027 1.86364 58. RY*( 9) C 2 0.00023 3.18735 59. RY*( 10) C 2 0.00013 1.94751 60. RY*( 11) C 2 0.00005 2.42121 61. RY*( 12) C 2 0.00004 1.69515 62. RY*( 13) C 2 0.00002 6.55058 63. RY*( 14) C 2 0.00003 1.84488 64. RY*( 15) C 2 0.00000 2.31751 65. RY*( 16) C 2 0.00000 3.02743 66. RY*( 17) C 2 0.00001 1.12771 67. RY*( 18) C 2 0.00000 2.88275 68. RY*( 19) C 2 0.00000 2.74667 69. RY*( 20) C 2 0.00000 1.79003 70. RY*( 21) C 2 0.00000 4.52689 71. RY*( 22) C 2 0.00000 12.32945 72. RY*( 1) C 3 0.00537 0.87747 73. RY*( 2) C 3 0.00149 1.11544 74. RY*( 3) C 3 0.00111 1.28467 75. RY*( 4) C 3 0.00075 1.04093 76. RY*( 5) C 3 0.00065 1.08895 77. RY*( 6) C 3 0.00033 1.08631 78. RY*( 7) C 3 0.00020 1.44579 79. RY*( 8) C 3 0.00017 1.93240 80. RY*( 9) C 3 0.00007 2.61544 81. RY*( 10) C 3 0.00008 2.54061 82. RY*( 11) C 3 0.00006 2.11774 83. RY*( 12) C 3 0.00003 1.54960 84. RY*( 13) C 3 0.00000 22.90717 85. RY*( 14) C 3 0.00001 1.87128 86. RY*( 15) C 3 0.00001 1.14901 87. RY*( 16) C 3 0.00000 2.95799 88. RY*( 17) C 3 0.00001 0.94221 89. RY*( 18) C 3 0.00001 2.77412 90. RY*( 19) C 3 0.00000 1.42817 91. RY*( 20) C 3 0.00001 3.06389 92. RY*( 21) C 3 0.00000 3.08751 93. RY*( 22) C 3 0.00001 3.40095 94. RY*( 1) C 4 0.00417 0.85040 95. RY*( 2) C 4 0.00153 1.32278 96. RY*( 3) C 4 0.00083 1.01660 97. RY*( 4) C 4 0.00068 0.97667 98. RY*( 5) C 4 0.00047 1.24196 99. RY*( 6) C 4 0.00029 0.88965 100. RY*( 7) C 4 0.00017 2.91612 101. RY*( 8) C 4 0.00018 1.60057 102. RY*( 9) C 4 0.00008 1.83360 103. RY*( 10) C 4 0.00006 2.43907 104. RY*( 11) C 4 0.00004 1.49945 105. RY*( 12) C 4 0.00003 2.07397 106. RY*( 13) C 4 0.00001 2.50755 107. RY*( 14) C 4 0.00002 1.47933 108. RY*( 15) C 4 0.00000 2.06013 109. RY*( 16) C 4 0.00000 3.37247 110. RY*( 17) C 4 0.00000 2.68068 111. RY*( 18) C 4 0.00000 0.67158 112. RY*( 19) C 4 0.00000 2.76476 113. RY*( 20) C 4 0.00000 2.52167 114. RY*( 21) C 4 0.00000 22.92380 115. RY*( 22) C 4 0.00000 2.19080 116. RY*( 1) C 5 0.00421 0.86205 117. RY*( 2) C 5 0.00136 1.39754 118. RY*( 3) C 5 0.00095 0.91275 119. RY*( 4) C 5 0.00066 0.90853 120. RY*( 5) C 5 0.00059 1.19572 121. RY*( 6) C 5 0.00020 0.76932 122. RY*( 7) C 5 0.00020 2.98917 123. RY*( 8) C 5 0.00015 1.73225 124. RY*( 9) C 5 0.00007 1.28630 125. RY*( 10) C 5 0.00006 2.89216 126. RY*( 11) C 5 0.00004 1.53516 127. RY*( 12) C 5 0.00002 3.06250 128. RY*( 13) C 5 0.00000 1.26966 129. RY*( 14) C 5 0.00000 3.10439 130. RY*( 15) C 5 0.00000 3.25144 131. RY*( 16) C 5 0.00000 2.16905 132. RY*( 17) C 5 0.00001 1.32385 133. RY*( 18) C 5 0.00000 0.29792 134. RY*( 19) C 5 0.00001 1.24278 135. RY*( 20) C 5 0.00000 3.48205 136. RY*( 21) C 5 0.00000 2.98054 137. RY*( 22) C 5 0.00000 23.13151 138. RY*( 1) C 6 0.00417 0.85040 139. RY*( 2) C 6 0.00153 1.32278 140. RY*( 3) C 6 0.00083 1.01660 141. RY*( 4) C 6 0.00068 0.97667 142. RY*( 5) C 6 0.00047 1.24196 143. RY*( 6) C 6 0.00029 0.88965 144. RY*( 7) C 6 0.00017 2.91612 145. RY*( 8) C 6 0.00018 1.60057 146. RY*( 9) C 6 0.00008 1.83360 147. RY*( 10) C 6 0.00006 2.43907 148. RY*( 11) C 6 0.00004 1.49945 149. RY*( 12) C 6 0.00003 2.07397 150. RY*( 13) C 6 0.00001 2.50755 151. RY*( 14) C 6 0.00002 1.47933 152. RY*( 15) C 6 0.00000 2.06013 153. RY*( 16) C 6 0.00000 3.37247 154. RY*( 17) C 6 0.00000 2.68068 155. RY*( 18) C 6 0.00000 0.67158 156. RY*( 19) C 6 0.00000 2.76476 157. RY*( 20) C 6 0.00000 2.52167 158. RY*( 21) C 6 0.00000 22.92380 159. RY*( 22) C 6 0.00000 2.19080 160. RY*( 1) H 7 0.00101 0.71784 161. RY*( 2) H 7 0.00016 2.11170 162. RY*( 3) H 7 0.00013 2.21190 163. RY*( 4) H 7 0.00006 2.19412 164. RY*( 5) H 7 0.00003 2.90036 165. RY*( 1) H 8 0.00143 0.91914 166. RY*( 2) H 8 0.00013 2.16565 167. RY*( 3) H 8 0.00012 2.05018 168. RY*( 4) H 8 0.00008 2.24199 169. RY*( 5) H 8 0.00004 2.73775 170. RY*( 1) H 9 0.00151 0.90263 171. RY*( 2) H 9 0.00013 2.20304 172. RY*( 3) H 9 0.00012 2.02693 173. RY*( 4) H 9 0.00008 2.28541 174. RY*( 5) H 9 0.00003 2.69653 175. RY*( 1) H 10 0.00084 0.77192 176. RY*( 2) H 10 0.00016 2.09681 177. RY*( 3) H 10 0.00013 2.21091 178. RY*( 4) H 10 0.00006 2.17973 179. RY*( 5) H 10 0.00002 2.86647 180. RY*( 1) H 11 0.00143 0.91914 181. RY*( 2) H 11 0.00013 2.16565 182. RY*( 3) H 11 0.00012 2.05018 183. RY*( 4) H 11 0.00008 2.24199 184. RY*( 5) H 11 0.00004 2.73775 185. RY*( 1) H 12 0.00101 0.71784 186. RY*( 2) H 12 0.00016 2.11170 187. RY*( 3) H 12 0.00013 2.21190 188. RY*( 4) H 12 0.00006 2.19412 189. RY*( 5) H 12 0.00003 2.90036 190. RY*( 1) H 13 0.00141 0.91081 191. RY*( 2) H 13 0.00016 2.11391 192. RY*( 3) H 13 0.00012 2.11032 193. RY*( 4) H 13 0.00008 2.28147 194. RY*( 5) H 13 0.00003 2.67489 195. RY*( 1) H 14 0.00152 0.99439 196. RY*( 2) H 14 0.00015 2.03291 197. RY*( 3) H 14 0.00012 2.27758 198. RY*( 4) H 14 0.00007 2.31912 199. RY*( 5) H 14 0.00004 2.63292 200. RY*( 1) O 15 0.00712 0.72200 201. RY*( 2) O 15 0.00101 1.24360 202. RY*( 3) O 15 0.00079 0.92791 203. RY*( 4) O 15 0.00020 1.93279 204. RY*( 5) O 15 0.00013 1.59734 205. RY*( 6) O 15 0.00007 2.83474 206. RY*( 7) O 15 0.00004 1.76434 207. RY*( 8) O 15 0.00004 1.75299 208. RY*( 9) O 15 0.00000 3.91557 209. RY*( 10) O 15 0.00001 1.37471 210. RY*( 11) O 15 0.00001 1.97966 211. RY*( 12) O 15 0.00000 4.81121 212. RY*( 13) O 15 0.00001 1.55077 213. RY*( 14) O 15 0.00000 6.96647 214. RY*( 15) O 15 0.00000 4.24988 215. RY*( 16) O 15 0.00000 6.69160 216. RY*( 17) O 15 0.00000 49.49022 217. RY*( 18) O 15 0.00000 6.72108 218. RY*( 19) O 15 0.00000 1.78446 219. RY*( 20) O 15 0.00000 6.76182 220. RY*( 21) O 15 0.00001 1.73160 221. RY*( 22) O 15 0.00000 6.77949 222. RY*( 1) H 16 0.00141 0.91081 223. RY*( 2) H 16 0.00016 2.11391 224. RY*( 3) H 16 0.00012 2.11032 225. RY*( 4) H 16 0.00008 2.28147 226. RY*( 5) H 16 0.00003 2.67489 227. RY*( 1) H 17 0.00152 0.99439 228. RY*( 2) H 17 0.00015 2.03291 229. RY*( 3) H 17 0.00012 2.27758 230. RY*( 4) H 17 0.00007 2.31912 231. RY*( 5) H 17 0.00004 2.63292 232. BD*( 1) C 1 - C 2 0.06253 0.38976 233. BD*( 1) C 1 - C 6 0.01401 0.36787 234. BD*( 1) C 1 - H 16 0.01475 0.37399 235. BD*( 1) C 1 - H 17 0.01056 0.40414 236. BD*( 1) C 2 - C 3 0.06253 0.38976 237. BD*( 1) C 2 - O 15 0.01387 0.61815 238. BD*( 2) C 2 - O 15 0.08370 0.01787 239. BD*( 1) C 3 - C 4 0.01401 0.36787 240. BD*( 1) C 3 - H 13 0.01475 0.37399 241. BD*( 1) C 3 - H 14 0.01056 0.40414 242. BD*( 1) C 4 - C 5 0.01391 0.37962 243. BD*( 1) C 4 - H 11 0.01729 0.38840 244. BD*( 1) C 4 - H 12 0.01281 0.39686 245. BD*( 1) C 5 - C 6 0.01391 0.37962 246. BD*( 1) C 5 - H 9 0.01771 0.38535 247. BD*( 1) C 5 - H 10 0.01225 0.39810 248. BD*( 1) C 6 - H 7 0.01281 0.39686 249. BD*( 1) C 6 - H 8 0.01729 0.38840 ------------------------------- Total Lewis 53.47915 ( 99.0355%) Valence non-Lewis 0.41925 ( 0.7764%) Rydberg non-Lewis 0.10160 ( 0.1881%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H10O1\ESSELMAN\25-May-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H10O cy clohexanone\\0,1\C\C,1,1.518931222\C,2,1.518931222,1,115.3901758\C,3,1 .540548989,2,111.9621442,1,48.44283433,0\C,4,1.531704964,3,111.7293792 ,2,-51.49964076,0\C,1,1.540548989,2,111.9621442,3,-48.44283433,0\H,6,1 .093113705,1,109.5317978,2,174.4497663,0\H,6,1.095594713,1,109.0083609 ,2,-69.40386826,0\H,5,1.096811537,6,109.4740328,1,65.08486685,0\H,5,1. 09355904,6,109.9962792,1,-178.1910505,0\H,4,1.095594713,3,109.0083609, 2,69.40386826,0\H,4,1.093113705,3,109.5317978,2,-174.4497663,0\H,3,1.0 97867967,2,107.237533,1,-71.09021594,0\H,3,1.090409782,2,108.5886143,1 ,172.8103438,0\O,2,1.211559109,1,122.3048488,6,131.4303919,0\H,1,1.097 867967,2,107.237533,3,71.09021594,0\H,1,1.090409782,2,108.5886143,3,-1 72.8103438,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-309.9882631\RMSD =2.918e-09\Dipole=1.1404901,0.0838148,-0.7211248\Quadrupole=-3.0016147 ,2.4497453,0.5518694,-1.0076952,3.7434665,0.6371594\PG=CS [SG(C2H2O1), X(C4H8)]\\@ The archive entry for this job was punched. WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 1 minutes 18.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 19.5 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun May 25 09:30:50 2025.