Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385014/Gau-88697.inp" -scrdir="/scratch/webmo-1704971/385014/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 88698. 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 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------------- C8H10ON(+1) O-protonated acetanilide C1 --------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 O 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.48872 B2 1.30383 B3 1.43491 B4 1.39645 B5 1.38543 B6 1.39162 B7 1.39089 B8 1.3946 B9 1.07741 B10 1.08239 B11 1.08245 B12 1.08218 B13 1.0851 B14 1.01359 B15 1.31219 B16 0.96922 B17 1.09385 B18 1.09392 B19 1.08825 A1 121.63487 A2 132.84243 A3 115.02314 A4 119.65372 A5 119.89737 A6 119.99467 A7 121.01309 A8 121.7017 A9 119.02075 A10 120.00158 A11 120.4599 A12 119.8917 A13 113.09489 A14 120.24304 A15 112.12243 A16 109.60069 A17 109.64451 A18 112.15235 D1 -179.40473 D2 168.69436 D3 179.49821 D4 -0.26038 D5 -0.13463 D6 0.54289 D7 179.18266 D8 179.87631 D9 -179.91758 D10 179.79265 D11 -179.98783 D12 -9.81838 D13 179.99191 D14 0.65168 D15 121.7235 D16 -119.73811 D17 0.9777 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 1.488718 3 7 0 1.110091 0.000000 2.172582 4 6 0 1.389014 -0.010931 3.580074 5 6 0 2.722322 -0.254719 3.916141 6 6 0 3.100434 -0.276039 5.248806 7 6 0 2.152781 -0.049551 6.242419 8 6 0 0.828955 0.200495 5.896688 9 6 0 0.430776 0.223249 4.565897 10 1 0 -0.598221 0.425314 4.318633 11 1 0 0.092300 0.383202 6.668392 12 1 0 2.446609 -0.064499 7.284123 13 1 0 4.133142 -0.468012 5.509157 14 1 0 3.461279 -0.431528 3.141468 15 1 0 1.947189 -0.014585 1.601251 16 8 0 -1.133592 0.000160 2.149624 17 1 0 -1.901110 -0.009944 1.557848 18 1 0 -0.541838 -0.876506 -0.366945 19 1 0 -0.511041 0.894567 -0.367757 20 1 0 1.007776 -0.017199 -0.410348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488718 0.000000 3 N 2.439757 1.303830 0.000000 4 C 3.840106 2.510628 1.434905 0.000000 5 C 4.776199 3.656269 2.388341 1.396454 0.000000 6 C 6.102364 4.881307 3.674346 2.404975 1.385431 7 C 6.603386 5.218678 4.201575 2.770002 2.403755 8 C 5.958045 4.489718 3.740081 2.392712 2.777522 9 C 4.591603 3.115195 2.497852 1.394599 2.429366 10 H 4.380565 2.923556 2.775744 2.164459 3.413276 11 H 6.680031 5.194651 4.625479 3.372613 3.859903 12 H 7.684302 6.291008 5.283776 3.852448 3.384598 13 H 6.903094 5.784966 4.526655 3.385339 2.138599 14 H 4.694197 3.859825 2.579349 2.159527 1.085097 15 H 2.521064 1.950493 1.013590 2.056043 2.453001 16 O 2.430209 1.312185 2.243801 2.899975 4.248955 17 H 2.457887 1.902392 3.073325 3.861906 5.195920 18 H 1.093847 2.122577 3.153780 4.478434 5.420903 19 H 1.093919 2.123185 3.143508 4.473870 5.488833 20 H 1.088253 2.149967 2.585013 4.008597 4.659892 6 7 8 9 10 6 C 0.000000 7 C 1.391621 0.000000 8 C 2.409659 1.390888 0.000000 9 C 2.800487 2.418770 1.389270 0.000000 10 H 3.877779 3.390348 2.139541 1.077407 0.000000 11 H 3.390973 2.148095 1.082390 2.135565 2.449482 12 H 2.148198 1.082454 2.147557 3.396341 4.278438 13 H 1.082183 2.152814 3.393337 3.882666 4.959957 14 H 2.143655 3.387324 3.862618 3.411990 4.312706 15 H 3.834448 4.645851 4.443815 3.338442 3.749238 16 O 5.254350 5.249161 4.234644 2.887107 2.274198 17 H 6.221689 6.195224 5.130602 3.813191 3.083651 18 H 6.720369 7.185299 6.501700 5.146685 4.863389 19 H 6.779296 7.189001 6.443648 5.067409 4.710632 20 H 6.039225 6.750659 6.313326 5.015352 5.013812 11 12 13 14 15 11 H 0.000000 12 H 2.474334 0.000000 13 H 4.289148 2.481475 0.000000 14 H 4.944997 4.280871 2.461439 0.000000 15 H 5.410616 5.704993 4.500635 2.199677 0.000000 16 O 4.697744 6.259800 6.264514 4.720482 3.129240 17 H 5.499628 7.189983 7.227369 5.607209 3.848546 18 H 7.175303 8.254030 7.520032 5.341527 3.288154 19 H 7.080460 8.259466 7.613356 5.463746 3.278177 20 H 7.148915 7.827986 6.709075 4.336674 2.220143 16 17 18 19 20 16 O 0.000000 17 H 0.969219 0.000000 18 H 2.729806 2.510653 0.000000 19 H 2.743127 2.541336 1.771342 0.000000 20 H 3.337547 3.512188 1.772455 1.771987 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.464190 -0.644161 0.055442 2 6 0 2.135624 0.023937 -0.014109 3 7 0 1.024654 -0.650883 0.087553 4 6 0 -0.357364 -0.267310 0.044529 5 6 0 -1.261723 -1.326940 -0.052442 6 6 0 -2.621831 -1.066001 -0.090334 7 6 0 -3.078267 0.247074 -0.026222 8 6 0 -2.169481 1.294786 0.078547 9 6 0 -0.801976 1.052618 0.115358 10 1 0 -0.114647 1.877619 0.203433 11 1 0 -2.523601 2.316050 0.135007 12 1 0 -4.140620 0.452794 -0.054347 13 1 0 -3.322385 -1.887113 -0.168566 14 1 0 -0.905917 -2.350814 -0.102638 15 1 0 1.156789 -1.649452 0.200536 16 8 0 2.057091 1.323060 -0.181267 17 1 0 2.931244 1.734950 -0.256018 18 1 0 4.024910 -0.442273 -0.861801 19 1 0 4.034235 -0.242319 0.898194 20 1 0 3.375648 -1.721762 0.178855 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6403324 0.7717969 0.6414283 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 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 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 **** 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 **** 18 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 **** 19 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 **** 20 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 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.7669782224 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 2.23D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -440.751932935 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.38498 -14.57894 -10.51019 -10.38347 -10.37268 Alpha occ. eigenvalues -- -10.32971 -10.32593 -10.31546 -10.31460 -10.31287 Alpha occ. eigenvalues -- -1.31614 -1.17453 -1.01525 -0.96029 -0.90844 Alpha occ. eigenvalues -- -0.89939 -0.86227 -0.79352 -0.77014 -0.72330 Alpha occ. eigenvalues -- -0.71418 -0.68585 -0.67511 -0.64751 -0.60523 Alpha occ. eigenvalues -- -0.60175 -0.59038 -0.58632 -0.58014 -0.56660 Alpha occ. eigenvalues -- -0.56052 -0.50526 -0.50075 -0.49391 -0.40312 Alpha occ. eigenvalues -- -0.39786 Alpha virt. eigenvalues -- -0.22773 -0.16897 -0.15767 -0.13980 -0.13173 Alpha virt. eigenvalues -- -0.10980 -0.09711 -0.09036 -0.08375 -0.07746 Alpha virt. eigenvalues -- -0.06466 -0.05723 -0.05509 -0.05189 -0.04138 Alpha virt. eigenvalues -- -0.03456 -0.03085 -0.02205 -0.01286 -0.00861 Alpha virt. eigenvalues -- -0.00420 0.00055 0.00871 0.01262 0.02030 Alpha virt. eigenvalues -- 0.02441 0.03156 0.03340 0.04148 0.04255 Alpha virt. eigenvalues -- 0.05126 0.05777 0.06436 0.07624 0.07766 Alpha virt. eigenvalues -- 0.08004 0.08655 0.09013 0.09537 0.09815 Alpha virt. eigenvalues -- 0.10512 0.10840 0.11148 0.12363 0.12443 Alpha virt. eigenvalues -- 0.12814 0.13629 0.13815 0.14460 0.15496 Alpha virt. eigenvalues -- 0.15872 0.17374 0.17430 0.18012 0.18601 Alpha virt. eigenvalues -- 0.18881 0.20006 0.21581 0.23042 0.23489 Alpha virt. eigenvalues -- 0.25301 0.27473 0.27875 0.29371 0.31845 Alpha virt. eigenvalues -- 0.34338 0.35523 0.36628 0.37441 0.37757 Alpha virt. eigenvalues -- 0.38244 0.39233 0.39493 0.40715 0.40974 Alpha virt. eigenvalues -- 0.41541 0.41953 0.42644 0.43928 0.45141 Alpha virt. eigenvalues -- 0.45925 0.46839 0.47681 0.48952 0.50185 Alpha virt. eigenvalues -- 0.50914 0.51684 0.52321 0.52474 0.53360 Alpha virt. eigenvalues -- 0.54020 0.54806 0.57155 0.57626 0.58852 Alpha virt. eigenvalues -- 0.59161 0.60295 0.62610 0.63465 0.63664 Alpha virt. eigenvalues -- 0.64566 0.66029 0.66466 0.67186 0.68121 Alpha virt. eigenvalues -- 0.68943 0.70191 0.70832 0.71025 0.72591 Alpha virt. eigenvalues -- 0.73494 0.74695 0.76093 0.80678 0.81657 Alpha virt. eigenvalues -- 0.84252 0.86498 0.88053 0.89929 0.90235 Alpha virt. eigenvalues -- 0.92012 0.92357 0.94886 0.98452 0.98952 Alpha virt. eigenvalues -- 0.99611 1.02954 1.03884 1.05158 1.09284 Alpha virt. eigenvalues -- 1.10073 1.11012 1.12826 1.14031 1.15698 Alpha virt. eigenvalues -- 1.16421 1.17573 1.20245 1.20639 1.22365 Alpha virt. eigenvalues -- 1.23162 1.23633 1.25649 1.26254 1.27383 Alpha virt. eigenvalues -- 1.28525 1.36246 1.38162 1.39762 1.40783 Alpha virt. eigenvalues -- 1.42335 1.43150 1.45832 1.45976 1.48660 Alpha virt. eigenvalues -- 1.49631 1.50398 1.56647 1.57387 1.58473 Alpha virt. eigenvalues -- 1.62302 1.64499 1.68097 1.70123 1.71237 Alpha virt. eigenvalues -- 1.75328 1.77458 1.79200 1.80865 1.86320 Alpha virt. eigenvalues -- 1.87374 1.92380 1.95865 1.96738 2.02833 Alpha virt. eigenvalues -- 2.06613 2.09419 2.10509 2.12933 2.15271 Alpha virt. eigenvalues -- 2.18276 2.19212 2.20783 2.21437 2.24925 Alpha virt. eigenvalues -- 2.32785 2.39848 2.44416 2.46682 2.47159 Alpha virt. eigenvalues -- 2.49528 2.51917 2.53958 2.56215 2.60429 Alpha virt. eigenvalues -- 2.61545 2.62125 2.63865 2.64764 2.65218 Alpha virt. eigenvalues -- 2.65607 2.69753 2.70562 2.70781 2.74704 Alpha virt. eigenvalues -- 2.75368 2.77078 2.83737 2.87952 2.92720 Alpha virt. eigenvalues -- 2.95523 2.96706 2.97300 2.98027 3.00201 Alpha virt. eigenvalues -- 3.04866 3.06186 3.08674 3.10047 3.13156 Alpha virt. eigenvalues -- 3.14948 3.15133 3.15925 3.16191 3.17054 Alpha virt. eigenvalues -- 3.19250 3.20634 3.22761 3.26466 3.27713 Alpha virt. eigenvalues -- 3.28225 3.30150 3.31043 3.32096 3.34860 Alpha virt. eigenvalues -- 3.38863 3.41512 3.43532 3.44504 3.45068 Alpha virt. eigenvalues -- 3.46041 3.47312 3.50301 3.52088 3.57510 Alpha virt. eigenvalues -- 3.59370 3.61570 3.62585 3.63274 3.65838 Alpha virt. eigenvalues -- 3.68495 3.71593 3.74943 3.75573 3.79559 Alpha virt. eigenvalues -- 3.80949 3.81683 3.82655 3.94246 4.00220 Alpha virt. eigenvalues -- 4.01487 4.09309 4.20302 4.25084 4.40187 Alpha virt. eigenvalues -- 4.48122 4.63134 4.67853 4.76008 4.80918 Alpha virt. eigenvalues -- 4.85304 4.88008 5.02604 5.15674 5.21676 Alpha virt. eigenvalues -- 5.25803 5.38262 5.59647 5.86956 6.63955 Alpha virt. eigenvalues -- 6.75026 6.80939 7.06621 7.12344 23.53348 Alpha virt. eigenvalues -- 23.76335 23.85331 23.87152 23.89438 23.95555 Alpha virt. eigenvalues -- 23.97070 24.02092 35.49105 49.76150 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.38498 -14.57894 -10.51019 -10.38347 -10.37268 1 1 C 1S -0.00000 -0.00001 0.00060 -0.00005 0.56294 2 2S 0.00002 0.00007 0.00044 -0.00004 0.46301 3 2PX -0.00004 -0.00015 -0.00041 -0.00008 -0.00048 4 2PY 0.00014 0.00002 0.00018 -0.00011 0.00018 5 2PZ -0.00002 -0.00001 -0.00003 0.00001 -0.00002 6 3S -0.00024 -0.00044 0.00098 0.00007 0.02136 7 3PX 0.00043 0.00094 0.00071 0.00014 0.00016 8 3PY -0.00069 -0.00041 -0.00024 0.00067 0.00037 9 3PZ 0.00009 0.00007 0.00007 -0.00007 -0.00002 10 4S 0.00317 -0.00010 0.00147 0.00377 -0.00965 11 4PX -0.00143 0.00080 0.00146 -0.00158 0.00328 12 4PY -0.00185 0.00114 -0.00057 0.00113 -0.00139 13 4PZ 0.00027 -0.00023 0.00005 -0.00006 0.00017 14 5S -0.01397 -0.00875 0.00325 -0.01032 -0.03733 15 5PX 0.00250 0.00188 -0.00100 0.00241 0.00666 16 5PY -0.00165 -0.00063 -0.00060 0.00020 -0.00370 17 5PZ 0.00020 0.00003 0.00009 0.00008 0.00050 18 6D 0 0.00006 0.00006 0.00000 0.00002 -0.00008 19 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 20 6D-1 0.00001 0.00002 -0.00000 -0.00001 -0.00003 21 6D+2 -0.00006 -0.00001 0.00002 -0.00005 -0.00001 22 6D-2 -0.00000 0.00009 -0.00001 -0.00002 -0.00003 23 7D 0 0.00012 -0.00020 0.00099 0.00037 0.00137 24 7D+1 -0.00011 0.00007 -0.00005 0.00011 -0.00004 25 7D-1 0.00010 -0.00021 0.00019 0.00015 0.00028 26 7D+2 0.00068 -0.00137 -0.00064 0.00029 -0.00036 27 7D-2 0.00099 -0.00035 0.00107 -0.00038 0.00080 28 2 C 1S 0.00002 0.00001 0.56306 0.00002 -0.00062 29 2S -0.00008 0.00006 0.46301 0.00001 -0.00060 30 2PX -0.00002 -0.00034 -0.00031 -0.00008 0.00047 31 2PY 0.00018 -0.00027 0.00067 0.00007 -0.00025 32 2PZ -0.00001 0.00005 -0.00005 0.00000 0.00003 33 3S 0.00022 -0.00001 0.02208 -0.00020 0.00155 34 3PX -0.00006 0.00058 -0.00340 0.00023 -0.00070 35 3PY 0.00080 0.00083 -0.00056 -0.00063 0.00026 36 3PZ -0.00014 -0.00016 0.00012 0.00005 -0.00003 37 4S 0.01359 0.01418 0.00510 0.00411 -0.00134 38 4PX -0.00444 -0.00805 -0.00615 -0.00361 0.00380 39 4PY 0.01078 -0.00159 0.00091 0.00212 0.00118 40 4PZ -0.00118 0.00059 0.00009 -0.00005 -0.00021 41 5S 0.00213 0.01025 -0.01574 0.02657 0.02215 42 5PX 0.00988 0.00219 0.00367 -0.00098 0.01639 43 5PY -0.00222 -0.00233 0.00310 -0.00717 -0.00691 44 5PZ 0.00000 0.00039 -0.00038 0.00086 0.00038 45 6D 0 0.00008 0.00018 -0.00102 0.00008 -0.00009 46 6D+1 0.00001 0.00003 -0.00008 -0.00000 0.00001 47 6D-1 0.00000 0.00002 -0.00025 0.00002 0.00000 48 6D+2 -0.00016 -0.00016 -0.00010 -0.00002 0.00017 49 6D-2 -0.00002 -0.00010 0.00041 0.00008 -0.00016 50 7D 0 -0.00133 -0.00071 -0.00169 -0.00085 0.00078 51 7D+1 -0.00012 0.00020 -0.00039 -0.00021 -0.00044 52 7D-1 -0.00016 -0.00020 -0.00062 -0.00056 -0.00032 53 7D+2 0.00123 -0.00052 -0.00077 -0.00216 -0.00314 54 7D-2 0.00045 -0.00208 0.00231 0.00139 0.00390 55 3 N 1S -0.00000 0.55736 -0.00008 -0.00003 0.00000 56 2S 0.00002 0.46551 -0.00008 -0.00014 0.00006 57 2PX 0.00007 0.00019 0.00059 -0.00019 0.00013 58 2PY 0.00008 0.00004 0.00038 0.00010 0.00002 59 2PZ -0.00001 -0.00001 -0.00008 -0.00002 -0.00001 60 3S -0.00014 0.01877 0.00171 0.00147 -0.00069 61 3PX -0.00042 -0.00008 -0.00186 -0.00044 -0.00081 62 3PY -0.00046 -0.00002 -0.00120 -0.00011 -0.00028 63 3PZ 0.00005 -0.00003 0.00028 0.00005 0.00007 64 4S -0.00523 -0.02542 -0.01593 -0.00334 -0.00023 65 4PX 0.00385 0.00236 -0.00623 -0.00040 0.00237 66 4PY -0.00557 -0.00832 -0.00657 -0.00034 0.00153 67 4PZ 0.00072 0.00091 0.00056 -0.00007 -0.00032 68 5S -0.00514 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6D-1 0.00020 75 6D+2 0.00238 76 6D-2 0.00230 77 7D 0 0.00350 78 7D+1 0.02649 79 7D-1 0.00243 80 7D+2 0.01793 81 7D-2 0.01366 82 4 C 1S 1.10332 83 2S 0.88500 84 2PX 0.18768 85 2PY 0.25669 86 2PZ 0.19923 87 3S 0.77532 88 3PX 0.44954 89 3PY 0.55811 90 3PZ 0.48097 91 4S 0.26757 92 4PX -0.06529 93 4PY 0.09232 94 4PZ 0.31057 95 5S -0.00082 96 5PX -0.11548 97 5PY -0.21447 98 5PZ 0.00431 99 6D 0 0.00204 100 6D+1 0.00225 101 6D-1 0.00229 102 6D+2 0.00759 103 6D-2 0.00641 104 7D 0 0.00792 105 7D+1 0.02721 106 7D-1 0.03591 107 7D+2 0.05179 108 7D-2 0.03999 109 5 C 1S 1.10324 110 2S 0.88510 111 2PX 0.24609 112 2PY 0.23239 113 2PZ 0.17745 114 3S 0.77462 115 3PX 0.53323 116 3PY 0.50198 117 3PZ 0.43116 118 4S 0.41686 119 4PX 0.21111 120 4PY 0.20974 121 4PZ 0.34798 122 5S 0.15635 123 5PX 0.06710 124 5PY 0.05734 125 5PZ 0.03158 126 6D 0 0.00171 127 6D+1 0.00185 128 6D-1 0.00091 129 6D+2 0.00455 130 6D-2 0.00603 131 7D 0 0.00448 132 7D+1 0.02627 133 7D-1 0.00780 134 7D+2 0.01447 135 7D-2 0.01986 136 6 C 1S 1.10327 137 2S 0.88518 138 2PX 0.24074 139 2PY 0.24408 140 2PZ 0.16794 141 3S 0.78238 142 3PX 0.52370 143 3PY 0.52793 144 3PZ 0.41493 145 4S 0.37722 146 4PX 0.17612 147 4PY 0.19298 148 4PZ 0.32448 149 5S 0.03332 150 5PX 0.02647 151 5PY -0.02432 152 5PZ 0.00882 153 6D 0 0.00170 154 6D+1 0.00144 155 6D-1 0.00118 156 6D+2 0.00590 157 6D-2 0.00517 158 7D 0 0.00378 159 7D+1 0.01748 160 7D-1 0.01387 161 7D+2 0.01284 162 7D-2 0.02360 163 7 C 1S 1.10329 164 2S 0.88517 165 2PX 0.24252 166 2PY 0.24428 167 2PZ 0.16382 168 3S 0.78449 169 3PX 0.52242 170 3PY 0.53205 171 3PZ 0.40485 172 4S 0.38079 173 4PX 0.21641 174 4PY 0.15509 175 4PZ 0.31978 176 5S 0.01089 177 5PX 0.00282 178 5PY -0.00084 179 5PZ 0.01388 180 6D 0 0.00167 181 6D+1 0.00085 182 6D-1 0.00167 183 6D+2 0.00538 184 6D-2 0.00570 185 7D 0 0.00399 186 7D+1 0.00648 187 7D-1 0.02319 188 7D+2 0.02313 189 7D-2 0.01430 190 8 C 1S 1.10327 191 2S 0.88518 192 2PX 0.24202 193 2PY 0.24255 194 2PZ 0.16747 195 3S 0.78230 196 3PX 0.52710 197 3PY 0.52291 198 3PZ 0.41334 199 4S 0.37034 200 4PX 0.15443 201 4PY 0.20701 202 4PZ 0.32663 203 5S 0.13121 204 5PX -0.00524 205 5PY 0.02226 206 5PZ 0.02296 207 6D 0 0.00169 208 6D+1 0.00169 209 6D-1 0.00088 210 6D+2 0.00566 211 6D-2 0.00539 212 7D 0 0.00392 213 7D+1 0.02280 214 7D-1 0.00769 215 7D+2 0.02095 216 7D-2 0.01640 217 9 C 1S 1.10326 218 2S 0.88499 219 2PX 0.24640 220 2PY 0.23507 221 2PZ 0.17467 222 3S 0.77588 223 3PX 0.53313 224 3PY 0.51077 225 3PZ 0.42522 226 4S 0.40612 227 4PX 0.21717 228 4PY 0.20427 229 4PZ 0.33946 230 5S -0.11337 231 5PX 0.03175 232 5PY -0.09690 233 5PZ 0.01198 234 6D 0 0.00172 235 6D+1 0.00141 236 6D-1 0.00133 237 6D+2 0.00537 238 6D-2 0.00517 239 7D 0 0.00345 240 7D+1 0.01760 241 7D-1 0.01583 242 7D+2 0.01317 243 7D-2 0.02765 244 10 H 1S 0.27944 245 2S 0.51010 246 3S 0.05302 247 4PX 0.01034 248 4PY 0.01261 249 4PZ 0.00624 250 11 H 1S 0.27879 251 2S 0.51469 252 3S 0.05828 253 4PX 0.00493 254 4PY 0.01700 255 4PZ 0.00587 256 12 H 1S 0.27859 257 2S 0.51343 258 3S 0.05567 259 4PX 0.01824 260 4PY 0.00387 261 4PZ 0.00566 262 13 H 1S 0.27852 263 2S 0.51483 264 3S 0.05675 265 4PX 0.00982 266 4PY 0.01216 267 4PZ 0.00593 268 14 H 1S 0.27839 269 2S 0.52186 270 3S 0.07075 271 4PX 0.00460 272 4PY 0.01713 273 4PZ 0.00629 274 15 H 1S 0.27085 275 2S 0.43207 276 3S -0.01849 277 4PX 0.00702 278 4PY 0.02737 279 4PZ 0.01254 280 16 O 1S 1.08385 281 2S 0.90902 282 2PX 0.33237 283 2PY 0.28991 284 2PZ 0.36164 285 3S 0.99805 286 3PX 0.69170 287 3PY 0.63583 288 3PZ 0.74348 289 4S 0.83763 290 4PX 0.45938 291 4PY 0.37590 292 4PZ 0.58802 293 5S -0.01171 294 5PX -0.01831 295 5PY 0.00520 296 5PZ 0.02784 297 6D 0 0.00047 298 6D+1 0.00014 299 6D-1 0.00032 300 6D+2 0.00135 301 6D-2 0.00055 302 7D 0 0.00309 303 7D+1 0.00159 304 7D-1 0.00726 305 7D+2 0.00970 306 7D-2 0.00641 307 17 H 1S 0.25894 308 2S 0.33416 309 3S 0.00302 310 4PX 0.02736 311 4PY 0.01660 312 4PZ 0.01702 313 18 H 1S 0.27170 314 2S 0.47420 315 3S 0.03446 316 4PX 0.00799 317 4PY 0.00487 318 4PZ 0.01266 319 19 H 1S 0.27159 320 2S 0.47354 321 3S 0.03441 322 4PX 0.00808 323 4PY 0.00578 324 4PZ 0.01163 325 20 H 1S 0.27536 326 2S 0.49192 327 3S 0.03862 328 4PX 0.00402 329 4PY 0.01689 330 4PZ 0.00550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.963546 -0.355003 -0.037944 -0.239843 -0.094493 0.000317 2 C -0.355003 5.349204 0.426264 -0.103190 -0.012796 0.001887 3 N -0.037944 0.426264 6.471664 -0.070130 -0.012458 0.054639 4 C -0.239843 -0.103190 -0.070130 7.343812 -0.023819 -0.127962 5 C -0.094493 -0.012796 -0.012458 -0.023819 7.277196 0.384081 6 C 0.000317 0.001887 0.054639 -0.127962 0.384081 5.055806 7 C 0.011428 0.011232 0.001231 -0.462231 0.119846 0.439629 8 C -0.010324 -0.075974 0.017335 -0.235318 -0.181608 0.236049 9 C 0.176193 -0.008905 -0.012976 -0.239440 -1.307370 -0.307570 10 H 0.000277 0.000102 -0.002959 -0.118882 -0.006877 -0.003342 11 H 0.000193 0.001287 -0.000259 0.027966 -0.003699 0.023886 12 H -0.000005 0.000075 0.000391 -0.004457 0.028812 -0.077262 13 H 0.000030 0.000190 -0.000500 0.039186 -0.082041 0.432271 14 H -0.000768 0.010634 0.000526 -0.092485 0.422428 -0.017832 15 H 0.017510 -0.055882 0.359552 -0.046950 0.001745 -0.001095 16 O 0.042384 0.277112 0.038656 -0.319243 -0.020316 -0.000299 17 H -0.060372 0.057203 -0.005254 0.016835 -0.010956 0.000040 18 H 0.383068 -0.015783 0.002563 -0.010752 -0.005748 -0.000004 19 H 0.372175 -0.007720 -0.003477 0.004680 0.006638 0.000004 20 H 0.426897 -0.079395 0.006321 0.020179 -0.007308 -0.001068 7 8 9 10 11 12 1 C 0.011428 -0.010324 0.176193 0.000277 0.000193 -0.000005 2 C 0.011232 -0.075974 -0.008905 0.000102 0.001287 0.000075 3 N 0.001231 0.017335 -0.012976 -0.002959 -0.000259 0.000391 4 C -0.462231 -0.235318 -0.239440 -0.118882 0.027966 -0.004457 5 C 0.119846 -0.181608 -1.307370 -0.006877 -0.003699 0.028812 6 C 0.439629 0.236049 -0.307570 -0.003342 0.023886 -0.077262 7 C 5.059447 0.426546 0.108205 0.022322 -0.060120 0.442130 8 C 0.426546 6.324154 -0.668371 0.002316 0.417749 -0.077600 9 C 0.108205 -0.668371 7.553686 0.457020 -0.061537 0.034444 10 H 0.022322 0.002316 0.457020 0.535946 -0.005239 -0.000317 11 H -0.060120 0.417749 -0.061537 -0.005239 0.544371 -0.004750 12 H 0.442130 -0.077600 0.034444 -0.000317 -0.004750 0.538946 13 H -0.063866 0.021893 0.000845 0.000074 -0.000318 -0.004603 14 H 0.005949 0.003731 0.001505 -0.000281 0.000071 -0.000344 15 H 0.002046 -0.001776 0.019288 -0.000171 0.000030 -0.000010 16 O 0.005221 0.004236 0.226808 -0.008639 -0.000072 0.000011 17 H -0.000829 -0.001085 0.007512 0.000386 -0.000007 0.000000 18 H -0.000040 0.001138 0.010701 0.000035 -0.000000 0.000000 19 H 0.000033 -0.000350 -0.006785 -0.000025 0.000000 -0.000000 20 H -0.000090 0.000069 -0.000696 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000030 -0.000768 0.017510 0.042384 -0.060372 0.383068 2 C 0.000190 0.010634 -0.055882 0.277112 0.057203 -0.015783 3 N -0.000500 0.000526 0.359552 0.038656 -0.005254 0.002563 4 C 0.039186 -0.092485 -0.046950 -0.319243 0.016835 -0.010752 5 C -0.082041 0.422428 0.001745 -0.020316 -0.010956 -0.005748 6 C 0.432271 -0.017832 -0.001095 -0.000299 0.000040 -0.000004 7 C -0.063866 0.005949 0.002046 0.005221 -0.000829 -0.000040 8 C 0.021893 0.003731 -0.001776 0.004236 -0.001085 0.001138 9 C 0.000845 0.001505 0.019288 0.226808 0.007512 0.010701 10 H 0.000074 -0.000281 -0.000171 -0.008639 0.000386 0.000035 11 H -0.000318 0.000071 0.000030 -0.000072 -0.000007 -0.000000 12 H -0.004603 -0.000344 -0.000010 0.000011 0.000000 0.000000 13 H 0.540629 -0.005709 -0.000074 0.000001 0.000000 0.000000 14 H -0.005709 0.558096 0.013647 -0.000125 -0.000011 0.000005 15 H -0.000074 0.013647 0.410330 0.007513 -0.000683 0.000089 16 O 0.000001 -0.000125 0.007513 7.816190 0.260722 0.001260 17 H 0.000000 -0.000011 -0.000683 0.260722 0.394913 0.000162 18 H 0.000000 0.000005 0.000089 0.001260 0.000162 0.482995 19 H 0.000000 -0.000001 -0.000609 0.004976 -0.002033 -0.026940 20 H 0.000000 -0.000012 0.006858 0.004304 0.000558 -0.016863 19 20 1 C 0.372175 0.426897 2 C -0.007720 -0.079395 3 N -0.003477 0.006321 4 C 0.004680 0.020179 5 C 0.006638 -0.007308 6 C 0.000004 -0.001068 7 C 0.000033 -0.000090 8 C -0.000350 0.000069 9 C -0.006785 -0.000696 10 H -0.000025 -0.000001 11 H 0.000000 0.000000 12 H -0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000001 -0.000012 15 H -0.000609 0.006858 16 O 0.004976 0.004304 17 H -0.002033 0.000558 18 H -0.026940 -0.016863 19 H 0.481721 -0.017274 20 H -0.017274 0.489827 Mulliken charges: 1 1 C -0.595267 2 C 0.579458 3 N -0.233187 4 C 0.642043 5 C -0.471257 6 C -0.092174 7 C -0.068089 8 C -0.202811 9 C 0.017441 10 H 0.128254 11 H 0.120447 12 H 0.124538 13 H 0.121991 14 H 0.100975 15 H 0.268641 16 O -0.340698 17 H 0.342898 18 H 0.194114 19 H 0.194987 20 H 0.167695 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038472 2 C 0.579458 3 N 0.035455 4 C 0.642043 5 C -0.370282 6 C 0.029817 7 C 0.056450 8 C -0.082364 9 C 0.145695 16 O 0.002200 Electronic spatial extent (au): = 1706.8234 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5915 Y= -0.9459 Z= 0.0528 Tot= 6.6592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7850 YY= -42.6425 ZZ= -60.2970 XY= 0.9399 XZ= -0.0680 YZ= -0.2688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.4565 YY= -4.4010 ZZ= -22.0555 XY= 0.9399 XZ= -0.0680 YZ= -0.2688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 79.8418 YYY= 2.0529 ZZZ= -0.8189 XYY= 13.8390 XXY= 10.1688 XXZ= -3.8028 XZZ= 16.0266 YZZ= 1.5296 YYZ= 0.0500 XYZ= -3.7413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1185.7271 YYYY= -344.6014 ZZZZ= -73.5636 XXXY= 42.6654 XXXZ= -3.1989 YYYX= 19.0025 YYYZ= -2.3359 ZZZX= -1.9627 ZZZY= -1.8423 XXYY= -268.2364 XXZZ= -308.6145 YYZZ= -88.0178 XXYZ= -3.8154 YYXZ= -1.7528 ZZXY= 3.5937 N-N= 4.987669782224D+02 E-N=-2.010897637325D+03 KE= 4.389407305616D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.384979 29.126615 2 O -14.578942 22.047003 3 O -10.510185 15.957862 4 O -10.383471 15.954215 5 O -10.372676 15.952996 6 O -10.329714 15.951522 7 O -10.325935 15.951124 8 O -10.315462 15.952017 9 O -10.314601 15.951932 10 O -10.312872 15.953931 11 O -1.316139 2.561628 12 O -1.174525 2.090615 13 O -1.015247 1.563468 14 O -0.960286 1.580617 15 O -0.908438 1.594457 16 O -0.899389 1.645910 17 O -0.862270 1.832889 18 O -0.793521 1.721535 19 O -0.770138 1.584005 20 O -0.723295 1.655986 21 O -0.714182 1.579518 22 O -0.685853 1.637594 23 O -0.675112 1.386422 24 O -0.647511 1.271642 25 O -0.605233 1.262742 26 O -0.601747 1.472880 27 O -0.590376 1.312874 28 O -0.586321 1.667104 29 O -0.580141 1.366649 30 O -0.566598 1.520647 31 O -0.560520 1.745879 32 O -0.505263 1.480138 33 O -0.500749 1.272852 34 O -0.493915 1.443916 35 O -0.403120 1.134980 36 O -0.397855 1.284200 37 V -0.227726 1.797693 38 V -0.168975 0.739341 39 V -0.157674 1.257652 40 V -0.139797 1.446436 41 V -0.131734 0.665374 42 V -0.109800 0.627661 43 V -0.097108 0.432461 44 V -0.090362 0.338960 45 V -0.083754 0.378309 46 V -0.077460 0.430864 47 V -0.064661 0.397296 48 V -0.057234 0.463411 49 V -0.055093 0.415084 50 V -0.051889 0.384579 51 V -0.041380 0.438654 52 V -0.034559 0.625486 53 V -0.030855 0.511019 54 V -0.022052 0.374236 55 V -0.012864 0.577394 56 V -0.008612 0.714459 57 V -0.004201 0.955684 58 V 0.000549 1.211113 59 V 0.008708 0.726966 60 V 0.012621 0.521909 61 V 0.020303 0.494243 62 V 0.024412 0.499402 63 V 0.031558 0.472503 64 V 0.033404 0.669889 65 V 0.041483 0.458366 66 V 0.042551 1.047362 67 V 0.051260 0.684805 68 V 0.057770 0.833780 69 V 0.064355 0.673654 70 V 0.076240 0.662863 71 V 0.077658 0.883439 72 V 0.080043 0.725282 73 V 0.086553 0.718156 74 V 0.090126 0.734189 75 V 0.095365 0.633174 76 V 0.098155 0.717442 77 V 0.105116 0.645271 78 V 0.108404 0.940496 79 V 0.111483 0.844484 80 V 0.123631 0.799393 81 V 0.124428 0.585196 82 V 0.128140 0.752631 83 V 0.136290 0.675515 84 V 0.138154 0.849753 85 V 0.144596 0.860894 86 V 0.154964 0.823659 87 V 0.158723 0.782575 88 V 0.173736 1.067977 89 V 0.174302 0.965797 90 V 0.180122 1.126223 91 V 0.186013 0.819416 92 V 0.188806 0.874262 93 V 0.200057 1.009833 94 V 0.215810 1.257558 95 V 0.230418 1.012888 96 V 0.234888 1.272579 97 V 0.253014 1.612406 98 V 0.274729 1.007892 99 V 0.278750 1.291395 100 V 0.293707 1.021186 101 V 0.318451 1.272338 102 V 0.343385 1.237908 103 V 0.355234 1.373102 104 V 0.366281 1.547658 105 V 0.374407 1.476024 106 V 0.377570 1.421008 107 V 0.382443 1.662929 108 V 0.392330 1.401427 109 V 0.394933 1.459446 110 V 0.407153 1.391935 111 V 0.409738 1.653298 112 V 0.415413 1.828850 113 V 0.419531 1.347740 114 V 0.426440 1.478125 115 V 0.439281 1.424704 116 V 0.451413 1.506183 117 V 0.459252 1.602460 118 V 0.468387 1.550854 119 V 0.476812 1.543461 120 V 0.489523 1.557384 121 V 0.501853 1.486407 122 V 0.509139 1.701874 123 V 0.516842 1.804564 124 V 0.523209 1.696251 125 V 0.524741 1.605212 126 V 0.533598 1.566645 127 V 0.540204 1.690291 128 V 0.548064 1.560440 129 V 0.571550 1.566810 130 V 0.576260 1.971522 131 V 0.588520 1.945052 132 V 0.591610 1.844085 133 V 0.602948 1.944721 134 V 0.626104 1.479153 135 V 0.634645 1.647767 136 V 0.636644 1.736812 137 V 0.645659 2.275513 138 V 0.660291 1.675425 139 V 0.664660 2.092600 140 V 0.671862 1.860091 141 V 0.681209 1.863622 142 V 0.689434 1.783079 143 V 0.701913 1.691971 144 V 0.708322 1.605955 145 V 0.710245 1.681108 146 V 0.725913 2.071593 147 V 0.734943 1.698229 148 V 0.746951 1.769708 149 V 0.760933 1.782013 150 V 0.806778 1.689290 151 V 0.816568 1.897440 152 V 0.842517 1.792593 153 V 0.864979 1.796458 154 V 0.880535 1.851055 155 V 0.899292 2.042368 156 V 0.902354 1.953449 157 V 0.920116 1.867972 158 V 0.923574 2.163135 159 V 0.948859 1.869590 160 V 0.984518 1.896259 161 V 0.989517 1.830936 162 V 0.996110 1.776799 163 V 1.029543 2.063327 164 V 1.038841 2.021820 165 V 1.051575 2.058767 166 V 1.092838 2.013177 167 V 1.100729 2.136641 168 V 1.110124 2.298368 169 V 1.128255 2.291114 170 V 1.140313 2.075985 171 V 1.156980 2.060118 172 V 1.164214 2.588168 173 V 1.175727 2.586767 174 V 1.202449 2.502146 175 V 1.206390 2.464250 176 V 1.223655 2.396020 177 V 1.231624 2.653321 178 V 1.236332 2.680850 179 V 1.256489 2.196832 180 V 1.262537 2.451402 181 V 1.273829 2.230130 182 V 1.285249 2.944864 183 V 1.362460 2.494327 184 V 1.381618 2.438276 185 V 1.397625 2.521678 186 V 1.407831 2.608236 187 V 1.423350 2.821222 188 V 1.431498 2.900668 189 V 1.458317 2.381370 190 V 1.459764 2.712089 191 V 1.486599 3.120897 192 V 1.496312 2.679517 193 V 1.503985 2.602213 194 V 1.566472 2.703993 195 V 1.573868 2.892860 196 V 1.584733 2.850365 197 V 1.623018 3.084639 198 V 1.644988 2.605866 199 V 1.680968 3.074883 200 V 1.701231 2.780486 201 V 1.712372 2.802268 202 V 1.753282 3.411985 203 V 1.774576 2.783223 204 V 1.792000 3.021945 205 V 1.808651 3.007409 206 V 1.863197 2.765368 207 V 1.873737 2.859098 208 V 1.923803 3.328926 209 V 1.958652 3.436892 210 V 1.967383 3.644177 211 V 2.028334 3.495784 212 V 2.066127 3.946529 213 V 2.094188 3.183243 214 V 2.105088 3.424513 215 V 2.129328 4.240820 216 V 2.152710 4.253197 217 V 2.182764 4.028879 218 V 2.192117 3.318108 219 V 2.207833 3.742088 220 V 2.214369 4.468672 221 V 2.249249 3.682088 222 V 2.327850 3.769834 223 V 2.398480 4.116960 224 V 2.444161 3.991060 225 V 2.466817 4.009659 226 V 2.471586 3.983520 227 V 2.495282 6.178214 228 V 2.519172 4.059976 229 V 2.539583 3.733353 230 V 2.562151 4.050636 231 V 2.604288 4.328955 232 V 2.615449 4.379196 233 V 2.621250 4.531188 234 V 2.638654 4.732500 235 V 2.647644 4.647746 236 V 2.652181 5.009284 237 V 2.656074 4.235343 238 V 2.697525 5.981937 239 V 2.705620 6.241723 240 V 2.707809 6.086955 241 V 2.747036 5.274771 242 V 2.753681 6.003024 243 V 2.770778 4.865124 244 V 2.837365 5.239057 245 V 2.879520 5.344535 246 V 2.927196 4.773306 247 V 2.955227 5.486029 248 V 2.967060 6.037451 249 V 2.972999 5.787195 250 V 2.980272 5.053018 251 V 3.002009 5.293741 252 V 3.048663 5.703720 253 V 3.061865 5.720354 254 V 3.086744 5.124389 255 V 3.100469 5.222357 256 V 3.131556 5.385836 257 V 3.149476 5.381982 258 V 3.151328 5.022514 259 V 3.159245 5.181453 260 V 3.161906 4.942462 261 V 3.170540 5.107977 262 V 3.192503 5.712052 263 V 3.206336 5.578904 264 V 3.227610 5.652767 265 V 3.264661 5.808570 266 V 3.277131 5.726822 267 V 3.282253 5.379066 268 V 3.301496 5.578396 269 V 3.310430 5.705588 270 V 3.320958 5.836272 271 V 3.348599 6.152246 272 V 3.388630 6.099447 273 V 3.415121 6.485175 274 V 3.435315 5.359462 275 V 3.445042 5.424082 276 V 3.450677 6.423296 277 V 3.460409 5.469010 278 V 3.473124 5.861303 279 V 3.503009 6.430038 280 V 3.520880 5.596799 281 V 3.575095 6.253419 282 V 3.593702 6.347253 283 V 3.615705 5.897735 284 V 3.625853 6.048036 285 V 3.632738 6.313962 286 V 3.658383 6.198279 287 V 3.684947 6.177818 288 V 3.715930 6.279229 289 V 3.749429 7.968486 290 V 3.755728 6.350750 291 V 3.795587 6.453820 292 V 3.809487 6.261129 293 V 3.816831 6.195621 294 V 3.826549 6.011887 295 V 3.942458 6.071786 296 V 4.002199 6.160679 297 V 4.014874 6.269404 298 V 4.093086 6.553594 299 V 4.203024 7.443144 300 V 4.250841 6.984384 301 V 4.401875 6.843223 302 V 4.481222 7.015111 303 V 4.631335 7.716245 304 V 4.678532 7.685503 305 V 4.760077 9.399354 306 V 4.809181 9.824757 307 V 4.853039 8.285326 308 V 4.880080 8.148576 309 V 5.026043 8.394969 310 V 5.156744 8.376719 311 V 5.216759 10.885161 312 V 5.258030 9.485168 313 V 5.382621 8.529506 314 V 5.596468 9.627412 315 V 5.869561 12.037829 316 V 6.639554 10.292512 317 V 6.750262 10.414405 318 V 6.809385 10.494986 319 V 7.066208 10.807519 320 V 7.123438 10.780425 321 V 23.533485 60.281321 322 V 23.763353 60.368547 323 V 23.853306 60.376026 324 V 23.871518 60.366786 325 V 23.894379 60.424533 326 V 23.955547 60.429651 327 V 23.970698 60.441255 328 V 24.020919 60.431577 329 V 35.491045 89.029148 330 V 49.761496 123.683540 Total kinetic energy from orbitals= 4.389407305616D+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: C8H10ON(+1) O-protonated acetanilide C1 Storage needed: 328250 in NPA, 437017 in NBO (********** available) GSVD: LWork= 46250 too small for GESVD, short by 77475 words or 77475 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99926 -10.23145 2 C 1 S Val( 2S) 1.11225 -0.46521 3 C 1 S Ryd( 4S) 0.00056 0.83781 4 C 1 S Ryd( 3S) 0.00008 0.79231 5 C 1 S Ryd( 5S) 0.00000 22.91056 6 C 1 px Val( 2p) 1.08363 -0.30455 7 C 1 px Ryd( 4p) 0.00157 0.42282 8 C 1 px Ryd( 3p) 0.00019 0.13817 9 C 1 px Ryd( 5p) 0.00007 2.75323 10 C 1 py Val( 2p) 1.21328 -0.30779 11 C 1 py Ryd( 4p) 0.00270 0.45560 12 C 1 py Ryd( 3p) 0.00010 0.17242 13 C 1 py Ryd( 5p) 0.00006 2.91074 14 C 1 pz Val( 2p) 1.24018 -0.30970 15 C 1 pz Ryd( 4p) 0.00027 0.38063 16 C 1 pz Ryd( 3p) 0.00006 0.10401 17 C 1 pz Ryd( 5p) 0.00001 2.86398 18 C 1 dxy Ryd( 3d) 0.00130 1.38844 19 C 1 dxy Ryd( 4d) 0.00009 2.93963 20 C 1 dxz Ryd( 3d) 0.00076 1.26775 21 C 1 dxz Ryd( 4d) 0.00011 2.93228 22 C 1 dyz Ryd( 3d) 0.00171 1.11627 23 C 1 dyz Ryd( 4d) 0.00013 2.77460 24 C 1 dx2y2 Ryd( 3d) 0.00102 1.45957 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.03973 26 C 1 dz2 Ryd( 3d) 0.00169 1.36886 27 C 1 dz2 Ryd( 4d) 0.00003 3.00933 28 C 2 S Cor( 1S) 1.99928 -10.38631 29 C 2 S Val( 2S) 0.79443 -0.36311 30 C 2 S Ryd( 3S) 0.00247 0.49905 31 C 2 S Ryd( 4S) 0.00010 4.42548 32 C 2 S Ryd( 5S) 0.00003 18.32791 33 C 2 px Val( 2p) 0.95106 -0.26057 34 C 2 px Ryd( 4p) 0.00478 1.13833 35 C 2 px Ryd( 3p) 0.00066 0.55911 36 C 2 px Ryd( 5p) 0.00016 2.18137 37 C 2 py Val( 2p) 0.74410 -0.25169 38 C 2 py Ryd( 4p) 0.00693 0.90171 39 C 2 py Ryd( 3p) 0.00057 0.56959 40 C 2 py Ryd( 5p) 0.00011 2.33276 41 C 2 pz Val( 2p) 0.78325 -0.34037 42 C 2 pz Ryd( 4p) 0.00111 0.54278 43 C 2 pz Ryd( 3p) 0.00057 0.32478 44 C 2 pz Ryd( 5p) 0.00019 2.18737 45 C 2 dxy Ryd( 4d) 0.00134 3.22446 46 C 2 dxy Ryd( 3d) 0.00008 3.05939 47 C 2 dxz Ryd( 4d) 0.00108 2.43105 48 C 2 dxz Ryd( 3d) 0.00006 2.33787 49 C 2 dyz Ryd( 4d) 0.00139 2.56948 50 C 2 dyz Ryd( 3d) 0.00005 2.32447 51 C 2 dx2y2 Ryd( 4d) 0.00135 3.23134 52 C 2 dx2y2 Ryd( 3d) 0.00007 3.00525 53 C 2 dz2 Ryd( 4d) 0.00036 2.61589 54 C 2 dz2 Ryd( 3d) 0.00013 2.57849 55 N 3 S Cor( 1S) 1.99918 -14.39608 56 N 3 S Val( 2S) 1.23354 -0.74274 57 N 3 S Ryd( 4S) 0.00078 1.39488 58 N 3 S Ryd( 3S) 0.00007 0.79860 59 N 3 S Ryd( 5S) 0.00000 35.13184 60 N 3 px Val( 2p) 1.32161 -0.46860 61 N 3 px Ryd( 4p) 0.00121 1.12223 62 N 3 px Ryd( 3p) 0.00039 0.77933 63 N 3 px Ryd( 5p) 0.00007 4.39712 64 N 3 py Val( 2p) 1.39755 -0.46669 65 N 3 py Ryd( 4p) 0.00524 0.91213 66 N 3 py Ryd( 3p) 0.00017 0.55124 67 N 3 py Ryd( 5p) 0.00004 4.40280 68 N 3 pz Val( 2p) 1.50829 -0.46635 69 N 3 pz Ryd( 3p) 0.00161 0.38167 70 N 3 pz Ryd( 4p) 0.00033 0.47147 71 N 3 pz Ryd( 5p) 0.00001 3.66877 72 N 3 dxy Ryd( 3d) 0.00202 1.82321 73 N 3 dxy Ryd( 4d) 0.00012 4.96649 74 N 3 dxz Ryd( 3d) 0.00210 1.19467 75 N 3 dxz Ryd( 4d) 0.00009 4.62038 76 N 3 dyz Ryd( 3d) 0.00048 1.04885 77 N 3 dyz Ryd( 4d) 0.00004 4.46411 78 N 3 dx2y2 Ryd( 3d) 0.00126 1.70110 79 N 3 dx2y2 Ryd( 4d) 0.00029 4.97710 80 N 3 dz2 Ryd( 3d) 0.00203 1.40599 81 N 3 dz2 Ryd( 4d) 0.00002 4.71777 82 C 4 S Cor( 1S) 1.99891 -10.24495 83 C 4 S Val( 2S) 0.84415 -0.29876 84 C 4 S Ryd( 3S) 0.00084 0.98793 85 C 4 S Ryd( 4S) 0.00013 3.06409 86 C 4 S Ryd( 5S) 0.00001 18.76575 87 C 4 px Val( 2p) 0.83351 -0.19918 88 C 4 px Ryd( 4p) 0.00612 0.95545 89 C 4 px Ryd( 3p) 0.00017 0.66170 90 C 4 px Ryd( 5p) 0.00010 3.17568 91 C 4 py Val( 2p) 1.11518 -0.23833 92 C 4 py Ryd( 4p) 0.00602 1.12940 93 C 4 py Ryd( 3p) 0.00040 0.52047 94 C 4 py Ryd( 5p) 0.00016 3.05301 95 C 4 pz Val( 2p) 1.08460 -0.28338 96 C 4 pz Ryd( 4p) 0.00165 0.44833 97 C 4 pz Ryd( 3p) 0.00038 0.39085 98 C 4 pz Ryd( 5p) 0.00007 2.43570 99 C 4 dxy Ryd( 3d) 0.00069 2.33955 100 C 4 dxy Ryd( 4d) 0.00081 3.54182 101 C 4 dxz Ryd( 3d) 0.00026 0.98186 102 C 4 dxz Ryd( 4d) 0.00046 3.26542 103 C 4 dyz Ryd( 3d) 0.00023 1.00824 104 C 4 dyz Ryd( 4d) 0.00039 3.23181 105 C 4 dx2y2 Ryd( 3d) 0.00093 2.14561 106 C 4 dx2y2 Ryd( 4d) 0.00100 3.44990 107 C 4 dz2 Ryd( 3d) 0.00103 1.53167 108 C 4 dz2 Ryd( 4d) 0.00015 3.39830 109 C 5 S Cor( 1S) 1.99905 -10.18137 110 C 5 S Val( 2S) 0.94268 -0.31507 111 C 5 S Ryd( 4S) 0.00146 0.97558 112 C 5 S Ryd( 3S) 0.00009 0.96980 113 C 5 S Ryd( 5S) 0.00001 21.33077 114 C 5 px Val( 2p) 1.08955 -0.20981 115 C 5 px Ryd( 4p) 0.00455 0.85046 116 C 5 px Ryd( 3p) 0.00049 0.33850 117 C 5 px Ryd( 5p) 0.00016 3.28102 118 C 5 py Val( 2p) 1.14561 -0.21043 119 C 5 py Ryd( 4p) 0.00503 0.98975 120 C 5 py Ryd( 3p) 0.00025 0.28062 121 C 5 py Ryd( 5p) 0.00010 3.31253 122 C 5 pz Val( 2p) 1.00474 -0.26103 123 C 5 pz Ryd( 4p) 0.00103 0.41132 124 C 5 pz Ryd( 3p) 0.00041 0.19074 125 C 5 pz Ryd( 5p) 0.00003 2.62395 126 C 5 dxy Ryd( 3d) 0.00097 1.86116 127 C 5 dxy Ryd( 4d) 0.00060 3.48468 128 C 5 dxz Ryd( 3d) 0.00033 1.19397 129 C 5 dxz Ryd( 4d) 0.00014 2.99063 130 C 5 dyz Ryd( 3d) 0.00034 1.11876 131 C 5 dyz Ryd( 4d) 0.00005 2.94107 132 C 5 dx2y2 Ryd( 3d) 0.00058 1.99754 133 C 5 dx2y2 Ryd( 4d) 0.00057 3.52105 134 C 5 dz2 Ryd( 3d) 0.00162 1.63784 135 C 5 dz2 Ryd( 4d) 0.00005 3.25644 136 C 6 S Cor( 1S) 1.99916 -10.16845 137 C 6 S Val( 2S) 0.95395 -0.30396 138 C 6 S Ryd( 3S) 0.00127 1.25210 139 C 6 S Ryd( 4S) 0.00007 1.31230 140 C 6 S Ryd( 5S) 0.00001 20.59614 141 C 6 px Val( 2p) 1.09933 -0.18698 142 C 6 px Ryd( 4p) 0.00526 0.87247 143 C 6 px Ryd( 3p) 0.00029 0.32876 144 C 6 px Ryd( 5p) 0.00012 3.27189 145 C 6 py Val( 2p) 1.13755 -0.19099 146 C 6 py Ryd( 4p) 0.00637 0.86955 147 C 6 py Ryd( 3p) 0.00025 0.30786 148 C 6 py Ryd( 5p) 0.00010 3.29664 149 C 6 pz Val( 2p) 0.96209 -0.24228 150 C 6 pz Ryd( 4p) 0.00068 0.41108 151 C 6 pz Ryd( 3p) 0.00023 0.21265 152 C 6 pz Ryd( 5p) 0.00002 2.61361 153 C 6 dxy Ryd( 3d) 0.00072 2.07214 154 C 6 dxy Ryd( 4d) 0.00077 3.42589 155 C 6 dxz Ryd( 3d) 0.00030 1.30169 156 C 6 dxz Ryd( 4d) 0.00012 2.84707 157 C 6 dyz Ryd( 3d) 0.00036 1.28589 158 C 6 dyz Ryd( 4d) 0.00005 2.82911 159 C 6 dx2y2 Ryd( 3d) 0.00087 1.99331 160 C 6 dx2y2 Ryd( 4d) 0.00038 3.38682 161 C 6 dz2 Ryd( 3d) 0.00136 1.71886 162 C 6 dz2 Ryd( 4d) 0.00007 3.11360 163 C 7 S Cor( 1S) 1.99915 -10.16641 164 C 7 S Val( 2S) 0.95958 -0.30355 165 C 7 S Ryd( 3S) 0.00118 0.92689 166 C 7 S Ryd( 4S) 0.00008 1.42667 167 C 7 S Ryd( 5S) 0.00001 20.94368 168 C 7 px Val( 2p) 1.17999 -0.18826 169 C 7 px Ryd( 4p) 0.00689 0.97207 170 C 7 px Ryd( 3p) 0.00022 0.32423 171 C 7 px Ryd( 5p) 0.00005 3.33520 172 C 7 py Val( 2p) 1.05819 -0.17935 173 C 7 py Ryd( 4p) 0.00439 0.71778 174 C 7 py Ryd( 3p) 0.00045 0.39990 175 C 7 py Ryd( 5p) 0.00018 3.28540 176 C 7 pz Val( 2p) 0.93895 -0.23816 177 C 7 pz Ryd( 4p) 0.00066 0.41317 178 C 7 pz Ryd( 3p) 0.00021 0.24449 179 C 7 pz Ryd( 5p) 0.00003 2.58257 180 C 7 dxy Ryd( 3d) 0.00088 1.97585 181 C 7 dxy Ryd( 4d) 0.00045 3.34896 182 C 7 dxz Ryd( 3d) 0.00048 1.27199 183 C 7 dxz Ryd( 4d) 0.00003 2.76427 184 C 7 dyz Ryd( 3d) 0.00022 1.37985 185 C 7 dyz Ryd( 4d) 0.00010 2.86312 186 C 7 dx2y2 Ryd( 3d) 0.00077 2.07936 187 C 7 dx2y2 Ryd( 4d) 0.00072 3.40083 188 C 7 dz2 Ryd( 3d) 0.00133 1.71963 189 C 7 dz2 Ryd( 4d) 0.00008 3.08122 190 C 8 S Cor( 1S) 1.99917 -10.16841 191 C 8 S Val( 2S) 0.95504 -0.30461 192 C 8 S Ryd( 3S) 0.00121 1.27756 193 C 8 S Ryd( 4S) 0.00010 1.69812 194 C 8 S Ryd( 5S) 0.00001 20.14430 195 C 8 px Val( 2p) 1.05982 -0.18118 196 C 8 px Ryd( 4p) 0.00434 0.77937 197 C 8 px Ryd( 3p) 0.00036 0.38853 198 C 8 px Ryd( 5p) 0.00016 3.26840 199 C 8 py Val( 2p) 1.17341 -0.19205 200 C 8 py Ryd( 4p) 0.00693 0.97336 201 C 8 py Ryd( 3p) 0.00021 0.24121 202 C 8 py Ryd( 5p) 0.00007 3.34463 203 C 8 pz Val( 2p) 0.96089 -0.24157 204 C 8 pz Ryd( 4p) 0.00066 0.41322 205 C 8 pz Ryd( 3p) 0.00023 0.22976 206 C 8 pz Ryd( 5p) 0.00002 2.60814 207 C 8 dxy Ryd( 3d) 0.00081 2.00363 208 C 8 dxy Ryd( 4d) 0.00050 3.39723 209 C 8 dxz Ryd( 3d) 0.00022 1.34335 210 C 8 dxz Ryd( 4d) 0.00013 2.88716 211 C 8 dyz Ryd( 3d) 0.00044 1.25307 212 C 8 dyz Ryd( 4d) 0.00003 2.79709 213 C 8 dx2y2 Ryd( 3d) 0.00079 2.09937 214 C 8 dx2y2 Ryd( 4d) 0.00066 3.42840 215 C 8 dz2 Ryd( 3d) 0.00134 1.73430 216 C 8 dz2 Ryd( 4d) 0.00007 3.12883 217 C 9 S Cor( 1S) 1.99904 -10.17689 218 C 9 S Val( 2S) 0.94518 -0.30897 219 C 9 S Ryd( 4S) 0.00148 0.97791 220 C 9 S Ryd( 3S) 0.00009 0.84983 221 C 9 S Ryd( 5S) 0.00001 21.40067 222 C 9 px Val( 2p) 1.13430 -0.20837 223 C 9 px Ryd( 4p) 0.00458 1.03057 224 C 9 px Ryd( 3p) 0.00039 0.45643 225 C 9 px Ryd( 5p) 0.00014 3.24096 226 C 9 py Val( 2p) 1.11553 -0.19936 227 C 9 py Ryd( 4p) 0.00463 0.92721 228 C 9 py Ryd( 3p) 0.00034 0.34971 229 C 9 py Ryd( 5p) 0.00013 3.27798 230 C 9 pz Val( 2p) 0.99074 -0.25532 231 C 9 pz Ryd( 4p) 0.00099 0.42027 232 C 9 pz Ryd( 3p) 0.00039 0.21093 233 C 9 pz Ryd( 5p) 0.00003 2.65396 234 C 9 dxy Ryd( 3d) 0.00081 2.02872 235 C 9 dxy Ryd( 4d) 0.00081 3.48731 236 C 9 dxz Ryd( 3d) 0.00033 1.27017 237 C 9 dxz Ryd( 4d) 0.00009 2.87235 238 C 9 dyz Ryd( 3d) 0.00037 1.27692 239 C 9 dyz Ryd( 4d) 0.00007 2.87545 240 C 9 dx2y2 Ryd( 3d) 0.00080 2.04336 241 C 9 dx2y2 Ryd( 4d) 0.00027 3.41707 242 C 9 dz2 Ryd( 3d) 0.00149 1.74153 243 C 9 dz2 Ryd( 4d) 0.00007 3.17107 244 H 10 S Val( 1S) 0.76336 -0.08092 245 H 10 S Ryd( 2S) 0.00061 1.29321 246 H 10 S Ryd( 3S) 0.00016 1.45140 247 H 10 px Ryd( 2p) 0.00019 2.61042 248 H 10 py Ryd( 2p) 0.00025 2.67600 249 H 10 pz Ryd( 2p) 0.00020 1.84046 250 H 11 S Val( 1S) 0.77011 -0.06779 251 H 11 S Ryd( 2S) 0.00041 0.95124 252 H 11 S Ryd( 3S) 0.00016 1.89081 253 H 11 px Ryd( 2p) 0.00008 2.49234 254 H 11 py Ryd( 2p) 0.00036 2.73680 255 H 11 pz Ryd( 2p) 0.00019 1.79846 256 H 12 S Val( 1S) 0.76980 -0.06351 257 H 12 S Ryd( 2S) 0.00032 0.92202 258 H 12 S Ryd( 3S) 0.00016 1.89671 259 H 12 px Ryd( 2p) 0.00039 2.77073 260 H 12 py Ryd( 2p) 0.00006 2.44706 261 H 12 pz Ryd( 2p) 0.00019 1.80298 262 H 13 S Val( 1S) 0.76805 -0.06853 263 H 13 S Ryd( 2S) 0.00039 0.94097 264 H 13 S Ryd( 3S) 0.00016 1.87481 265 H 13 px Ryd( 2p) 0.00019 2.58473 266 H 13 py Ryd( 2p) 0.00025 2.62556 267 H 13 pz Ryd( 2p) 0.00019 1.80090 268 H 14 S Val( 1S) 0.78338 -0.10734 269 H 14 S Ryd( 2S) 0.00064 1.08557 270 H 14 S Ryd( 3S) 0.00014 1.67492 271 H 14 px Ryd( 2p) 0.00007 2.49250 272 H 14 py Ryd( 2p) 0.00042 2.72301 273 H 14 pz Ryd( 2p) 0.00020 1.80502 274 H 15 S Val( 1S) 0.57094 -0.11838 275 H 15 S Ryd( 2S) 0.00067 1.24204 276 H 15 S Ryd( 3S) 0.00018 1.70425 277 H 15 px Ryd( 2p) 0.00015 2.29020 278 H 15 py Ryd( 2p) 0.00032 2.70766 279 H 15 pz Ryd( 2p) 0.00045 1.73547 280 O 16 S Cor( 1S) 1.99970 -19.16388 281 O 16 S Val( 2S) 1.64315 -1.13670 282 O 16 S Ryd( 3S) 0.00032 1.08568 283 O 16 S Ryd( 4S) 0.00010 1.45116 284 O 16 S Ryd( 5S) 0.00000 49.42785 285 O 16 px Val( 2p) 1.68068 -0.54393 286 O 16 px Ryd( 3p) 0.00147 0.84524 287 O 16 px Ryd( 4p) 0.00017 0.92040 288 O 16 px Ryd( 5p) 0.00004 5.14816 289 O 16 py Val( 2p) 1.49457 -0.55268 290 O 16 py Ryd( 3p) 0.00150 0.40023 291 O 16 py Ryd( 4p) 0.00014 0.84161 292 O 16 py Ryd( 5p) 0.00004 5.20000 293 O 16 pz Val( 2p) 1.77240 -0.54161 294 O 16 pz Ryd( 3p) 0.00253 0.30006 295 O 16 pz Ryd( 4p) 0.00013 0.72217 296 O 16 pz Ryd( 5p) 0.00000 4.73833 297 O 16 dxy Ryd( 3d) 0.00351 1.59127 298 O 16 dxy Ryd( 4d) 0.00009 6.72566 299 O 16 dxz Ryd( 3d) 0.00268 1.20641 300 O 16 dxz Ryd( 4d) 0.00002 6.49635 301 O 16 dyz Ryd( 3d) 0.00264 1.35315 302 O 16 dyz Ryd( 4d) 0.00004 6.60031 303 O 16 dx2y2 Ryd( 3d) 0.00701 1.82522 304 O 16 dx2y2 Ryd( 4d) 0.00002 6.80846 305 O 16 dz2 Ryd( 3d) 0.00326 1.54372 306 O 16 dz2 Ryd( 4d) 0.00001 6.64698 307 H 17 S Val( 1S) 0.47728 -0.09441 308 H 17 S Ryd( 3S) 0.00044 2.04049 309 H 17 S Ryd( 2S) 0.00026 0.47584 310 H 17 px Ryd( 2p) 0.00027 2.55652 311 H 17 py Ryd( 2p) 0.00042 2.04787 312 H 17 pz Ryd( 2p) 0.00064 1.71208 313 H 18 S Val( 1S) 0.74067 -0.14849 314 H 18 S Ryd( 2S) 0.00075 0.49134 315 H 18 S Ryd( 3S) 0.00009 1.93386 316 H 18 px Ryd( 2p) 0.00015 2.03679 317 H 18 py Ryd( 2p) 0.00011 1.78869 318 H 18 pz Ryd( 2p) 0.00020 2.35138 319 H 19 S Val( 1S) 0.73980 -0.14793 320 H 19 S Ryd( 2S) 0.00073 0.48902 321 H 19 S Ryd( 3S) 0.00009 1.93178 322 H 19 px Ryd( 2p) 0.00015 2.04052 323 H 19 py Ryd( 2p) 0.00012 1.87694 324 H 19 pz Ryd( 2p) 0.00019 2.25438 325 H 20 S Val( 1S) 0.75440 -0.14884 326 H 20 S Ryd( 2S) 0.00055 0.54044 327 H 20 S Ryd( 3S) 0.00009 1.91340 328 H 20 px Ryd( 2p) 0.00011 1.85702 329 H 20 py Ryd( 2p) 0.00027 2.63506 330 H 20 pz Ryd( 2p) 0.00016 1.72877 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom H 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66128 1.99926 4.64935 0.01267 6.66128 C 2 0.70428 1.99928 3.27284 0.02360 5.29572 N 3 -0.47853 1.99918 5.46098 0.01837 7.47853 C 4 0.10165 1.99891 3.87744 0.02200 5.89835 C 5 -0.20050 1.99905 4.18258 0.01886 6.20050 C 6 -0.17174 1.99916 4.15291 0.01968 6.17174 C 7 -0.15530 1.99915 4.13671 0.01944 6.15530 C 8 -0.16762 1.99917 4.14915 0.01930 6.16762 C 9 -0.20309 1.99904 4.18575 0.01830 6.20309 H 10 0.23524 0.00000 0.76336 0.00140 0.76476 H 11 0.22869 0.00000 0.77011 0.00119 0.77131 H 12 0.22909 0.00000 0.76980 0.00111 0.77091 H 13 0.23076 0.00000 0.76805 0.00119 0.76924 H 14 0.21516 0.00000 0.78338 0.00147 0.78484 H 15 0.42730 0.00000 0.57094 0.00177 0.57270 O 16 -0.61617 1.99970 6.59079 0.02568 8.61617 H 17 0.52069 0.00000 0.47728 0.00203 0.47931 H 18 0.25803 0.00000 0.74067 0.00130 0.74197 H 19 0.25892 0.00000 0.73980 0.00128 0.74108 H 20 0.24441 0.00000 0.75440 0.00119 0.75559 ======================================================================= * Total * 1.00000 19.99188 51.79629 0.21183 72.00000 Natural Population -------------------------------------------------------- Core 19.99188 ( 99.9594% of 20) Valence 51.79629 ( 99.6082% of 52) Natural Minimal Basis 71.78817 ( 99.7058% of 72) Natural Rydberg Basis 0.21183 ( 0.2942% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.79)2p( 2.48)4p( 0.01)4d( 0.01) N 3 [core]2S( 1.23)2p( 4.23)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.84)2p( 3.03)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.24)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.20)4p( 0.01) C 7 [core]2S( 0.96)2p( 3.18)4p( 0.01) C 8 [core]2S( 0.96)2p( 3.19)4p( 0.01) C 9 [core]2S( 0.95)2p( 3.24)4p( 0.01) H 10 1S( 0.76) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.77) H 14 1S( 0.78) H 15 1S( 0.57) O 16 [core]2S( 1.64)2p( 4.95)3p( 0.01)3d( 0.02) H 17 1S( 0.48) H 18 1S( 0.74) H 19 1S( 0.74) H 20 1S( 0.75) 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 68.34757 3.65243 10 21 0 5 4 4 0.45 2(2) 1.90 68.34757 3.65243 10 21 0 5 4 4 0.45 3(1) 1.80 68.34757 3.65243 10 21 0 5 4 4 0.45 4(2) 1.80 68.34757 3.65243 10 21 0 5 4 4 0.45 5(1) 1.70 68.34788 3.65212 10 21 0 5 3 4 0.45 6(2) 1.70 68.34788 3.65212 10 21 0 5 3 4 0.45 7(1) 1.60 70.20188 1.79812 10 24 0 2 0 4 0.44 8(2) 1.60 70.18743 1.81257 10 24 0 2 0 4 0.45 9(3) 1.60 69.66225 2.33775 10 23 0 3 1 4 0.43 10(4) 1.60 70.20188 1.79812 10 24 0 2 0 4 0.44 11(5) 1.60 69.66225 2.33775 10 23 0 3 1 4 0.43 12(6) 1.60 70.20188 1.79812 10 24 0 2 0 4 0.44 13(7) 1.60 69.66225 2.33775 10 23 0 3 1 4 0.43 14(8) 1.60 70.20188 1.79812 10 24 0 2 0 4 0.44 15(9) 1.60 69.66225 2.33775 10 23 0 3 1 4 0.43 16(1) 1.50 69.28835 2.71165 10 22 0 4 0 5 0.71 17(2) 1.50 69.28835 2.71165 10 22 0 4 0 5 0.71 18(1) 1.60 70.20188 1.79812 10 24 0 2 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 19.99189 ( 99.959% of 20) Valence Lewis 50.20999 ( 96.558% of 52) ================== ============================ Total Lewis 70.20188 ( 97.503% of 72) ----------------------------------------------------- Valence non-Lewis 1.67272 ( 2.323% of 72) Rydberg non-Lewis 0.12540 ( 0.174% of 72) ================== ============================ Total non-Lewis 1.79812 ( 2.497% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98432) BD ( 1) C 1 - C 2 ( 48.00%) 0.6928* C 1 s( 27.00%)p 2.70( 72.82%)d 0.01( 0.18%) -0.0003 -0.5193 -0.0167 0.0015 -0.0002 0.7671 -0.0176 -0.0083 -0.0028 -0.3711 0.0141 0.0042 0.0025 0.0384 -0.0017 -0.0003 -0.0003 0.0290 0.0003 -0.0029 -0.0001 0.0015 0.0002 -0.0217 -0.0004 0.0215 0.0002 ( 52.00%) 0.7211* C 2 s( 38.84%)p 1.57( 61.13%)d 0.00( 0.03%) 0.0001 -0.6228 -0.0231 0.0009 -0.0001 -0.6999 -0.0205 0.0105 0.0054 0.3457 0.0076 -0.0061 -0.0026 -0.0357 -0.0004 0.0007 0.0003 0.0118 -0.0038 -0.0014 0.0002 -0.0003 0.0001 -0.0084 0.0024 0.0043 -0.0006 2. (1.96590) BD ( 1) C 1 - H 18 ( 62.54%) 0.7908* C 1 s( 23.93%)p 3.17( 75.95%)d 0.01( 0.12%) -0.0001 0.4891 -0.0068 0.0008 -0.0000 0.4446 -0.0107 0.0039 -0.0005 0.1615 0.0174 -0.0027 0.0006 -0.7317 -0.0080 -0.0007 -0.0014 0.0019 0.0034 -0.0152 -0.0063 -0.0205 0.0043 0.0027 0.0007 0.0217 0.0016 ( 37.46%) 0.6121* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0003 -0.0081 -0.0017 0.0131 3. (1.96533) BD ( 1) C 1 - H 19 ( 62.57%) 0.7910* C 1 s( 23.93%)p 3.17( 75.95%)d 0.01( 0.12%) -0.0001 0.4891 -0.0068 0.0010 -0.0000 0.4517 -0.0104 0.0039 -0.0003 0.3212 0.0186 -0.0021 0.0009 0.6722 0.0040 0.0013 0.0013 0.0056 0.0047 0.0147 0.0054 0.0270 -0.0030 -0.0026 0.0015 0.0120 0.0029 ( 37.43%) 0.6118* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0003 -0.0081 -0.0047 -0.0123 4. (1.98184) BD ( 1) C 1 - H 20 ( 62.06%) 0.7878* C 1 s( 25.14%)p 2.97( 74.76%)d 0.00( 0.10%) 0.0001 -0.5014 0.0007 0.0005 0.0001 0.0800 0.0199 -0.0062 0.0002 0.8551 0.0053 0.0029 0.0009 -0.0977 -0.0007 -0.0003 -0.0000 -0.0159 0.0023 0.0019 -0.0003 0.0058 0.0010 0.0166 0.0086 0.0184 0.0004 ( 37.94%) 0.6160* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0003 -0.0003 0.0023 -0.0167 0.0019 5. (1.98741) BD ( 1) C 2 - N 3 ( 37.98%) 0.6163* C 2 s( 33.69%)p 1.97( 66.21%)d 0.00( 0.10%) 0.0000 0.5801 -0.0198 0.0044 0.0009 -0.7106 0.0159 0.0050 0.0028 -0.3859 0.0204 0.0047 -0.0008 0.0868 -0.0029 -0.0002 0.0006 0.0219 -0.0071 -0.0045 0.0007 -0.0013 0.0018 0.0155 -0.0036 -0.0105 0.0101 ( 62.02%) 0.7875* N 3 s( 38.16%)p 1.62( 61.67%)d 0.00( 0.17%) 0.0000 0.6176 0.0142 0.0007 -0.0001 0.6521 -0.0116 -0.0077 0.0003 0.4358 0.0017 -0.0023 0.0024 -0.0357 0.0016 0.0002 -0.0004 0.0313 0.0033 -0.0047 -0.0003 -0.0040 0.0001 0.0101 0.0029 -0.0245 -0.0002 6. (1.95335) BD ( 2) C 2 - N 3 ( 27.45%) 0.5239* C 2 s( 0.03%)p99.99( 99.79%)d 6.65( 0.19%) -0.0000 -0.0167 0.0010 0.0005 -0.0001 0.0324 -0.0019 -0.0003 -0.0005 0.1375 0.0017 0.0018 0.0022 0.9885 0.0134 0.0194 0.0136 -0.0053 -0.0009 -0.0363 -0.0068 -0.0203 -0.0041 0.0015 0.0004 0.0057 0.0008 ( 72.55%) 0.8517* N 3 s( 0.01%)p99.99( 99.90%)d 6.07( 0.09%) 0.0000 -0.0118 -0.0004 0.0002 0.0000 -0.0056 0.0016 0.0001 -0.0001 0.1068 0.0017 -0.0003 0.0000 0.9937 -0.0009 0.0126 0.0008 0.0016 0.0004 0.0270 -0.0016 0.0103 0.0005 -0.0019 0.0002 -0.0027 0.0001 7. (1.99374) BD ( 1) C 2 - O 16 ( 33.04%) 0.5748* C 2 s( 27.45%)p 2.64( 72.42%)d 0.00( 0.12%) -0.0000 0.5236 -0.0202 -0.0033 -0.0018 -0.0441 0.0051 -0.0019 0.0063 0.8420 -0.0406 -0.0101 -0.0056 -0.1068 0.0055 0.0015 0.0006 -0.0069 0.0022 0.0009 -0.0004 -0.0071 0.0012 -0.0293 0.0054 -0.0158 0.0017 ( 66.96%) 0.8183* O 16 s( 36.04%)p 1.77( 63.61%)d 0.01( 0.36%) 0.0000 0.6003 -0.0054 -0.0039 -0.0001 0.0549 -0.0025 -0.0042 -0.0016 -0.7888 0.0099 0.0032 0.0021 0.1034 -0.0010 -0.0001 -0.0003 -0.0193 -0.0011 0.0021 0.0002 -0.0131 -0.0006 -0.0444 -0.0030 -0.0322 -0.0010 8. (1.98512) BD ( 1) N 3 - C 4 ( 64.44%) 0.8027* N 3 s( 37.36%)p 1.67( 62.56%)d 0.00( 0.07%) -0.0001 0.6113 -0.0022 -0.0011 0.0004 -0.7491 -0.0032 0.0113 -0.0004 0.2524 0.0104 -0.0009 -0.0005 -0.0241 -0.0018 0.0004 0.0001 -0.0121 -0.0018 0.0015 0.0002 -0.0031 0.0009 0.0118 0.0029 -0.0200 0.0013 ( 35.56%) 0.5963* C 4 s( 24.41%)p 3.09( 75.50%)d 0.00( 0.09%) -0.0001 0.4938 -0.0166 0.0064 0.0005 0.8473 -0.0197 -0.0044 -0.0049 -0.1894 0.0126 0.0018 0.0011 0.0260 -0.0030 -0.0000 0.0000 -0.0026 -0.0114 -0.0001 0.0016 -0.0005 -0.0004 0.0068 0.0212 -0.0080 -0.0125 9. (1.97593) BD ( 1) N 3 - H 15 ( 71.62%) 0.8463* N 3 s( 24.33%)p 3.11( 75.56%)d 0.00( 0.10%) 0.0004 -0.4931 0.0124 -0.0010 0.0004 -0.1112 -0.0059 0.0002 0.0017 0.8565 0.0014 -0.0000 -0.0015 -0.0985 0.0019 -0.0008 0.0000 0.0110 0.0016 -0.0019 0.0000 0.0059 0.0004 0.0186 0.0068 0.0214 -0.0019 ( 28.38%) 0.5327* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0039 -0.0008 0.0032 -0.0209 0.0023 10. (1.97195) BD ( 1) C 4 - C 5 ( 51.72%) 0.7192* C 4 s( 36.87%)p 1.71( 63.07%)d 0.00( 0.07%) -0.0001 0.6072 0.0024 -0.0024 -0.0005 -0.4913 -0.0186 0.0042 0.0011 -0.6211 0.0092 0.0060 0.0009 -0.0552 0.0007 0.0006 -0.0002 0.0042 0.0154 0.0013 0.0011 0.0017 0.0011 -0.0076 -0.0048 -0.0182 -0.0032 ( 48.28%) 0.6948* C 5 s( 34.37%)p 1.91( 65.49%)d 0.00( 0.14%) 0.0001 0.5862 -0.0087 -0.0004 0.0012 0.5484 -0.0298 -0.0070 -0.0013 0.5911 0.0078 -0.0110 0.0027 0.0597 -0.0005 -0.0009 0.0002 0.0187 0.0113 0.0033 0.0002 0.0042 0.0000 -0.0054 -0.0011 -0.0293 0.0038 11. (1.97312) BD ( 1) C 4 - C 9 ( 51.88%) 0.7203* C 4 s( 38.59%)p 1.59( 61.36%)d 0.00( 0.05%) -0.0000 0.6212 0.0047 -0.0020 0.0001 -0.1934 -0.0134 0.0013 0.0010 0.7583 -0.0020 -0.0083 -0.0012 0.0312 -0.0015 -0.0003 0.0002 0.0008 -0.0068 0.0006 -0.0010 0.0020 0.0010 -0.0038 -0.0139 -0.0149 -0.0033 ( 48.12%) 0.6937* C 9 s( 33.92%)p 1.94( 65.94%)d 0.00( 0.14%) 0.0001 0.5824 -0.0095 0.0009 0.0013 0.3010 -0.0304 -0.0029 -0.0023 -0.7519 0.0000 0.0122 -0.0017 -0.0481 -0.0016 0.0007 -0.0002 -0.0110 -0.0071 0.0002 -0.0010 0.0045 -0.0005 -0.0188 -0.0068 -0.0277 0.0046 12. (1.66610) BD ( 2) C 4 - C 9 ( 53.78%) 0.7333* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0001 0.0013 -0.0016 -0.0004 -0.0006 -0.0432 -0.0030 0.0014 0.0002 -0.0531 -0.0026 0.0007 0.0001 0.9974 0.0141 0.0123 0.0071 -0.0011 0.0002 -0.0019 -0.0043 0.0030 0.0089 0.0004 0.0007 0.0013 0.0008 ( 46.22%) 0.6799* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0032 -0.0015 -0.0007 -0.0002 -0.0414 0.0012 0.0023 0.0010 -0.0779 -0.0010 -0.0011 -0.0007 0.9957 0.0081 0.0163 0.0042 -0.0001 0.0008 -0.0011 -0.0012 -0.0199 -0.0042 -0.0021 -0.0001 -0.0020 -0.0009 13. (1.97559) BD ( 1) C 5 - C 6 ( 51.05%) 0.7145* C 5 s( 36.85%)p 1.71( 63.05%)d 0.00( 0.10%) -0.0001 0.6068 -0.0174 0.0004 -0.0002 -0.7825 0.0199 0.0104 -0.0010 0.1263 0.0345 -0.0062 0.0018 -0.0234 0.0027 0.0001 0.0000 -0.0135 -0.0023 0.0011 0.0003 0.0014 -0.0010 0.0097 0.0114 -0.0245 0.0021 ( 48.95%) 0.6996* C 6 s( 35.06%)p 1.85( 64.82%)d 0.00( 0.12%) 0.0001 0.5920 -0.0143 0.0006 0.0001 0.7843 -0.0101 -0.0121 0.0013 -0.1741 0.0446 -0.0017 0.0021 0.0200 0.0025 -0.0006 0.0002 -0.0016 -0.0056 0.0025 -0.0003 0.0016 -0.0013 0.0191 0.0093 -0.0264 0.0045 14. (1.66139) BD ( 2) C 5 - C 6 ( 51.61%) 0.7184* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0008 0.0003 -0.0000 -0.0001 -0.0404 0.0003 -0.0012 0.0003 -0.0623 -0.0016 -0.0011 -0.0001 0.9968 0.0159 0.0178 0.0032 -0.0005 0.0005 -0.0048 -0.0091 0.0137 0.0016 0.0014 0.0003 0.0015 -0.0006 ( 48.39%) 0.6956* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0006 0.0000 -0.0003 -0.0000 -0.0394 -0.0003 -0.0005 -0.0001 -0.0608 -0.0005 -0.0009 -0.0000 0.9970 0.0102 0.0152 0.0020 -0.0015 -0.0003 0.0168 0.0058 0.0093 -0.0010 -0.0000 -0.0003 0.0022 0.0002 15. (1.97683) BD ( 1) C 5 - H 14 ( 60.76%) 0.7795* C 5 s( 28.63%)p 2.49( 71.33%)d 0.00( 0.05%) 0.0004 -0.5346 -0.0213 0.0002 0.0009 -0.2882 -0.0242 0.0024 0.0003 0.7926 0.0024 0.0024 -0.0042 0.0375 -0.0015 0.0004 -0.0003 0.0084 0.0079 -0.0006 0.0010 -0.0012 -0.0007 0.0062 0.0100 0.0131 0.0016 ( 39.24%) 0.6264* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0010 -0.0008 0.0061 -0.0207 -0.0013 16. (1.97944) BD ( 1) C 6 - C 7 ( 50.31%) 0.7093* C 6 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0001 0.5975 -0.0116 -0.0011 -0.0003 -0.2863 0.0441 0.0000 0.0013 0.7460 -0.0015 -0.0120 0.0003 0.0338 0.0016 -0.0007 0.0000 -0.0059 -0.0074 0.0007 -0.0010 0.0036 -0.0004 -0.0177 -0.0066 -0.0252 0.0043 ( 49.69%) 0.7049* C 7 s( 35.33%)p 1.83( 64.56%)d 0.00( 0.12%) 0.0001 0.5942 -0.0120 -0.0004 0.0002 0.2400 0.0331 -0.0076 0.0013 -0.7644 0.0295 0.0097 0.0007 -0.0399 0.0031 0.0003 0.0001 -0.0157 -0.0049 0.0004 -0.0010 0.0028 -0.0001 -0.0111 -0.0090 -0.0256 0.0048 17. (1.97790) BD ( 1) C 6 - H 13 ( 61.55%) 0.7845* C 6 s( 29.10%)p 2.44( 70.86%)d 0.00( 0.04%) 0.0004 -0.5390 -0.0208 -0.0003 -0.0001 0.5457 0.0089 0.0025 -0.0010 0.6377 0.0166 0.0026 -0.0009 0.0608 0.0014 0.0002 -0.0001 -0.0168 -0.0090 -0.0014 -0.0007 -0.0016 -0.0008 0.0027 0.0018 0.0077 0.0033 ( 38.45%) 0.6201* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0133 -0.0155 -0.0015 18. (1.98030) BD ( 1) C 7 - C 8 ( 49.79%) 0.7056* C 7 s( 35.44%)p 1.82( 64.45%)d 0.00( 0.12%) 0.0000 0.5952 -0.0121 -0.0000 0.0003 0.5062 0.0196 -0.0104 0.0009 0.6186 -0.0401 -0.0063 -0.0012 0.0590 -0.0018 -0.0008 -0.0000 0.0189 0.0097 0.0031 0.0002 0.0035 0.0000 0.0028 -0.0028 -0.0253 0.0046 ( 50.21%) 0.7086* C 8 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5986 -0.0131 -0.0004 -0.0005 -0.5378 0.0414 0.0044 0.0014 -0.5876 -0.0138 0.0112 -0.0005 -0.0617 0.0006 0.0009 -0.0000 0.0166 0.0099 0.0023 0.0005 0.0042 -0.0001 -0.0088 0.0002 -0.0245 0.0040 19. (1.60795) BD ( 2) C 7 - C 8 ( 49.18%) 0.7013* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0004 0.0001 0.0002 0.0001 -0.0386 -0.0005 -0.0004 -0.0001 -0.0639 -0.0009 -0.0009 -0.0002 0.9968 0.0132 0.0142 0.0035 -0.0014 -0.0003 0.0217 0.0014 0.0017 0.0041 -0.0008 0.0002 0.0016 0.0006 ( 50.82%) 0.7129* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0013 0.0003 0.0008 0.0002 -0.0389 -0.0003 -0.0004 -0.0001 -0.0676 -0.0010 -0.0010 -0.0002 0.9965 0.0134 0.0132 0.0032 0.0005 0.0004 0.0025 -0.0038 -0.0205 -0.0024 -0.0016 0.0001 -0.0023 -0.0005 20. (1.97866) BD ( 1) C 7 - H 12 ( 61.48%) 0.7841* C 7 s( 29.11%)p 2.43( 70.85%)d 0.00( 0.05%) 0.0004 -0.5392 -0.0195 -0.0004 0.0005 0.8258 0.0178 0.0038 -0.0013 -0.1601 -0.0034 -0.0008 0.0002 0.0219 0.0005 0.0001 -0.0000 0.0064 0.0035 -0.0006 -0.0004 0.0004 0.0003 -0.0159 -0.0087 0.0076 0.0037 ( 38.52%) 0.6207* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 -0.0010 -0.0203 0.0039 -0.0005 21. (1.97437) BD ( 1) C 8 - C 9 ( 48.99%) 0.6999* C 8 s( 35.14%)p 1.84( 64.74%)d 0.00( 0.12%) 0.0001 0.5926 -0.0120 -0.0004 0.0005 0.7933 -0.0238 -0.0108 0.0003 -0.1245 -0.0375 0.0060 -0.0017 0.0217 -0.0034 -0.0001 0.0000 -0.0124 -0.0018 0.0016 -0.0002 0.0015 -0.0013 0.0152 0.0105 -0.0266 0.0049 ( 51.01%) 0.7142* C 9 s( 36.27%)p 1.75( 63.64%)d 0.00( 0.10%) -0.0001 0.6020 -0.0172 -0.0001 -0.0005 -0.7810 0.0084 0.0110 -0.0005 0.1554 -0.0400 0.0024 -0.0009 -0.0223 -0.0025 0.0004 -0.0004 0.0017 -0.0050 0.0022 0.0001 0.0017 -0.0012 0.0168 0.0094 -0.0237 0.0032 22. (1.97774) BD ( 1) C 8 - H 11 ( 61.44%) 0.7838* C 8 s( 28.88%)p 2.46( 71.07%)d 0.00( 0.05%) -0.0004 0.5371 0.0205 0.0004 0.0000 -0.2766 -0.0026 -0.0016 0.0005 0.7950 0.0178 0.0032 -0.0013 0.0424 0.0011 0.0002 -0.0001 -0.0103 -0.0056 -0.0006 -0.0004 0.0016 0.0007 -0.0135 -0.0074 -0.0080 -0.0032 ( 38.56%) 0.6210* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0066 -0.0193 -0.0011 23. (1.97697) BD ( 1) C 9 - H 10 ( 61.78%) 0.7860* C 9 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) -0.0003 0.5443 0.0213 -0.0007 -0.0007 0.5437 0.0140 -0.0023 -0.0027 0.6341 0.0002 0.0027 -0.0018 0.0704 0.0012 0.0013 0.0001 0.0139 0.0100 0.0025 0.0002 0.0023 0.0005 0.0008 -0.0022 -0.0129 -0.0007 ( 38.22%) 0.6182* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0006 -0.0130 -0.0155 -0.0012 24. (1.98375) BD ( 1) O 16 - H 17 ( 76.15%) 0.8726* O 16 s( 22.10%)p 3.51( 77.53%)d 0.02( 0.36%) -0.0002 0.4701 0.0030 0.0031 -0.0003 0.7805 0.0028 -0.0026 -0.0026 0.4004 -0.0252 0.0057 -0.0001 -0.0723 0.0027 -0.0005 -0.0000 0.0075 0.0041 -0.0032 -0.0006 -0.0001 0.0001 0.0515 0.0013 -0.0300 0.0003 ( 23.85%) 0.4884* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0016 -0.0218 -0.0067 0.0014 25. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0002 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. (1.99928) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 27. (1.99918) CR ( 1) N 3 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 -0.0003 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 28. (1.99891) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 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 29. (1.99906) CR ( 1) C 5 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 -0.0003 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 30. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 31. (1.99915) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0004 -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 32. (1.99917) CR ( 1) C 8 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 0.0004 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 33. (1.99904) CR ( 1) C 9 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 0.0003 -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 34. (1.99969) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0002 -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 35. (1.97145) LP ( 1) O 16 s( 41.76%)p 1.39( 58.07%)d 0.00( 0.17%) -0.0001 0.6462 0.0021 0.0006 0.0003 -0.6191 -0.0047 0.0056 -0.0028 0.4424 -0.0020 0.0002 0.0027 -0.0398 0.0005 -0.0011 -0.0003 0.0371 -0.0017 -0.0043 0.0002 0.0012 0.0002 -0.0094 0.0007 0.0140 0.0003 36. (1.78354) LP ( 2) O 16 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0024 -0.0002 -0.0000 -0.0000 -0.0265 -0.0002 0.0001 0.0000 -0.1297 -0.0017 -0.0001 -0.0001 -0.9897 -0.0109 -0.0057 0.0000 -0.0037 0.0001 -0.0367 0.0017 0.0365 -0.0011 -0.0059 0.0002 -0.0072 0.0002 37. (0.00208) RY*( 1) C 1 s( 2.49%)p36.24( 90.39%)d 2.85( 7.12%) 0.0000 0.0030 0.1433 -0.0653 -0.0108 0.0200 -0.3058 -0.0264 0.0563 0.0120 -0.8820 -0.0837 0.0813 -0.0013 0.1193 0.0130 -0.0096 0.1143 -0.1073 -0.0263 0.0182 0.0208 -0.0163 0.1652 -0.1262 0.0326 -0.0241 38. (0.00056) RY*( 2) C 1 s( 1.28%)p20.69( 26.57%)d56.17( 72.15%) 0.0000 0.0024 0.1107 0.0240 -0.0014 0.0107 0.1907 -0.0207 0.0081 -0.0071 -0.1173 -0.0047 -0.0243 -0.0258 -0.4363 -0.1245 -0.0884 0.0234 -0.0233 0.3681 -0.1333 0.6015 -0.4012 -0.0274 0.0447 -0.1732 0.1075 39. (0.00051) RY*( 3) C 1 s( 22.72%)p 2.94( 66.70%)d 0.47( 10.58%) 0.0000 0.0093 0.4317 0.2018 0.0038 0.0382 0.7713 -0.1232 0.0062 -0.0189 -0.1850 0.0028 -0.0535 0.0079 0.1281 0.0182 0.0343 -0.1331 0.0229 -0.0075 0.0457 -0.1800 0.1206 0.1867 -0.0225 -0.0537 0.0139 40. (0.00025) RY*( 4) C 1 s( 5.37%)p 5.33( 28.64%)d12.29( 65.99%) -0.0000 -0.0023 0.0127 0.2307 0.0182 -0.0136 -0.0997 -0.3057 0.0317 -0.0079 0.2581 -0.3072 -0.0525 0.0026 -0.0803 0.1058 -0.0187 0.3461 -0.0582 -0.1739 -0.0351 0.1542 -0.0193 0.6500 -0.1949 0.1263 0.0692 41. (0.00023) RY*( 5) C 1 s( 0.03%)p99.99( 22.31%)d99.99( 77.66%) -0.0000 -0.0013 -0.0100 0.0137 0.0005 -0.0058 -0.0796 -0.0418 0.0262 -0.0013 0.0850 -0.1135 0.0025 -0.0105 0.1961 -0.3799 0.1062 0.1670 0.0231 0.7785 0.2318 -0.2436 0.0456 0.1306 -0.0308 0.0943 -0.0102 42. (0.00015) RY*( 6) C 1 s( 18.91%)p 2.47( 46.65%)d 1.82( 34.44%) 0.0000 -0.0049 0.1583 0.4026 -0.0434 0.0033 -0.2794 -0.1218 0.5452 -0.0080 0.0107 -0.0701 -0.2588 0.0013 -0.0497 0.0322 0.0274 -0.4792 0.2686 0.0653 -0.0476 0.0151 -0.0239 -0.0746 -0.0426 0.1205 -0.1155 43. (0.00006) RY*( 7) C 1 s( 3.54%)p16.89( 59.86%)d10.32( 36.59%) 44. (0.00003) RY*( 8) C 1 s( 23.54%)p 1.35( 31.81%)d 1.90( 44.65%) 45. (0.00003) RY*( 9) C 1 s( 2.98%)p19.98( 59.58%)d12.56( 37.44%) 46. (0.00001) RY*(10) C 1 s( 75.52%)p 0.24( 17.98%)d 0.09( 6.50%) 47. (0.00001) RY*(11) C 1 s( 0.18%)p99.99( 73.88%)d99.99( 25.94%) 48. (0.00001) RY*(12) C 1 s( 3.24%)p16.79( 54.47%)d13.04( 42.29%) 49. (0.00000) RY*(13) C 1 s( 24.24%)p 2.66( 64.43%)d 0.47( 11.33%) 50. (0.00000) RY*(14) C 1 s( 0.37%)p 6.09( 2.27%)d99.99( 97.35%) 51. (0.00000) RY*(15) C 1 s( 99.57%)p 0.00( 0.40%)d 0.00( 0.03%) 52. (0.00000) RY*(16) C 1 s( 0.07%)p99.99( 19.14%)d99.99( 80.78%) 53. (0.00001) RY*(17) C 1 s( 1.36%)p65.95( 89.73%)d 6.55( 8.91%) 54. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 2.59%)d37.64( 97.41%) 55. (0.00000) RY*(19) C 1 s( 0.02%)p99.99( 97.92%)d95.34( 2.06%) 56. (0.00000) RY*(20) C 1 s( 0.18%)p99.99( 28.08%)d99.99( 71.74%) 57. (0.00001) RY*(21) C 1 s( 14.26%)p 0.56( 7.94%)d 5.46( 77.81%) 58. (0.00000) RY*(22) C 1 s( 0.11%)p82.19( 9.18%)d99.99( 90.71%) 59. (0.00819) RY*( 1) C 2 s( 8.43%)p10.75( 90.61%)d 0.11( 0.96%) 0.0000 0.0275 0.2886 0.0143 -0.0054 0.0077 -0.5919 0.0531 -0.0109 0.0270 0.7368 -0.0002 -0.0493 -0.0051 -0.0815 -0.0030 0.0064 0.0439 -0.0062 -0.0046 0.0016 -0.0068 0.0023 -0.0802 -0.0139 0.0187 0.0249 60. (0.00262) RY*( 2) C 2 s( 4.51%)p19.52( 87.95%)d 1.67( 7.54%) -0.0000 0.0091 0.2056 -0.0485 -0.0194 -0.0213 -0.6651 -0.1636 0.1012 -0.0380 -0.5924 -0.1974 0.0434 -0.0005 0.0786 0.0151 -0.0079 -0.1423 0.0660 -0.0446 -0.0229 -0.1342 -0.0250 -0.1422 0.0793 0.0086 -0.0556 61. (0.00245) RY*( 3) C 2 s( 0.06%)p99.99( 9.07%)d99.99( 90.87%) 0.0000 -0.0014 -0.0149 0.0187 0.0061 0.0015 0.0931 -0.0173 -0.0188 0.0020 0.0518 0.0201 -0.0083 -0.0310 -0.2735 -0.0432 -0.0245 -0.0723 -0.0305 -0.4495 -0.0981 -0.7880 -0.1303 0.1203 0.0016 0.1922 0.0389 62. (0.00187) RY*( 4) C 2 s( 32.58%)p 0.81( 26.32%)d 1.26( 41.10%) 0.0000 -0.0004 0.5697 -0.0155 0.0320 -0.0338 0.2065 -0.3881 0.0833 0.0211 0.0378 0.2188 -0.1006 -0.0006 0.0147 -0.0404 0.0086 -0.5319 0.0192 0.0807 0.0069 0.0765 -0.0163 0.3320 -0.0251 -0.0030 -0.0644 63. (0.00119) RY*( 5) C 2 s( 8.44%)p 4.76( 40.17%)d 6.09( 51.39%) 0.0000 0.0038 0.2615 0.1213 0.0353 0.0050 -0.1630 0.3005 -0.0035 0.0231 -0.2355 0.4625 -0.0489 -0.0044 0.0752 -0.0829 -0.0013 0.4828 -0.0187 -0.0890 0.0106 0.0529 0.0028 0.4953 -0.0965 0.0799 0.0928 64. (0.00094) RY*( 6) C 2 s( 0.19%)p99.99( 67.90%)d99.99( 31.91%) -0.0000 0.0005 0.0418 0.0080 0.0093 -0.0010 -0.0250 0.0271 0.0030 0.0034 -0.1119 0.0630 -0.0290 0.0212 -0.6788 0.4164 -0.1606 0.0738 0.0153 0.5213 0.1636 -0.1099 0.0252 0.0332 -0.0098 0.0302 -0.0073 65. (0.00057) RY*( 7) C 2 s( 0.55%)p57.08( 31.52%)d99.99( 67.93%) 0.0000 0.0002 0.0730 -0.0131 0.0046 -0.0020 0.0085 0.0547 -0.0140 -0.0020 -0.0612 0.0155 -0.0114 -0.0192 -0.3291 0.4458 -0.0199 -0.0761 -0.0413 -0.6557 -0.1584 0.4415 0.0964 -0.0641 -0.0330 -0.0816 -0.0268 66. (0.00022) RY*( 8) C 2 s( 36.60%)p 1.40( 51.07%)d 0.34( 12.33%) -0.0000 -0.0024 0.5217 0.2287 -0.2039 -0.0157 0.2193 0.5193 -0.2918 -0.0026 -0.0824 -0.2772 0.1412 0.0005 0.0621 0.0055 -0.0086 -0.1168 -0.0261 0.0536 0.0190 -0.0895 0.0326 -0.2273 0.0153 -0.0733 0.1985 67. (0.00020) RY*( 9) C 2 s( 18.18%)p 1.37( 24.96%)d 3.13( 56.86%) -0.0000 -0.0057 0.3644 -0.2136 -0.0578 -0.0076 0.2341 -0.2986 0.2180 -0.0063 -0.0168 0.2394 -0.0009 0.0005 0.0203 -0.0065 -0.0049 0.4577 0.1055 -0.0449 -0.0225 -0.0666 -0.0010 -0.5759 -0.0023 0.0906 0.0344 68. (0.00007) RY*(10) C 2 s( 10.86%)p 4.32( 46.92%)d 3.89( 42.22%) 69. (0.00006) RY*(11) C 2 s( 54.35%)p 0.64( 34.59%)d 0.20( 11.06%) 70. (0.00004) RY*(12) C 2 s( 30.02%)p 0.60( 17.99%)d 1.73( 52.00%) 71. (0.00001) RY*(13) C 2 s( 8.74%)p 5.95( 51.95%)d 4.50( 39.32%) 72. (0.00002) RY*(14) C 2 s( 6.17%)p11.66( 71.97%)d 3.54( 21.86%) 73. (0.00002) RY*(15) C 2 s( 14.88%)p 3.63( 53.98%)d 2.09( 31.14%) 74. (0.00001) RY*(16) C 2 s( 7.44%)p 1.72( 12.83%)d10.71( 79.73%) 75. (0.00000) RY*(17) C 2 s( 0.67%)p23.09( 15.52%)d99.99( 83.81%) 76. (0.00000) RY*(18) C 2 s( 1.64%)p 2.26( 3.72%)d57.61( 94.64%) 77. (0.00000) RY*(19) C 2 s( 0.59%)p99.99( 93.18%)d10.59( 6.23%) 78. (0.00000) RY*(20) C 2 s( 28.24%)p 0.61( 17.31%)d 1.93( 54.44%) 79. (0.00000) RY*(21) C 2 s( 26.00%)p 1.55( 40.38%)d 1.29( 33.61%) 80. (0.00000) RY*(22) C 2 s( 0.84%)p12.51( 10.56%)d99.99( 88.60%) 81. (0.00561) RY*( 1) N 3 s( 2.46%)p38.00( 93.65%)d 1.58( 3.89%) -0.0000 -0.0107 0.1564 -0.0079 -0.0041 0.0027 -0.1385 -0.0258 -0.0141 -0.0109 0.9559 -0.0294 -0.0085 -0.0006 0.0402 -0.0006 -0.0036 0.0430 0.0301 0.0130 -0.0001 -0.0294 0.0266 0.0099 0.1700 -0.0706 0.0198 82. (0.00231) RY*( 2) N 3 s( 0.15%)p99.99( 67.16%)d99.99( 32.69%) -0.0000 -0.0034 0.0375 -0.0105 -0.0019 -0.0015 -0.2771 -0.0273 0.0063 -0.0023 -0.0127 -0.0011 0.0000 0.0128 -0.7654 0.0769 -0.0445 -0.0348 -0.0268 -0.5510 0.0435 0.1253 0.0030 -0.0074 0.0494 -0.0355 0.0031 83. (0.00091) RY*( 3) N 3 s( 4.49%)p15.56( 69.87%)d 5.71( 25.64%) -0.0000 -0.0010 0.2009 -0.0670 -0.0042 0.0074 0.8105 0.0766 0.0158 0.0007 0.0983 -0.0668 0.0324 0.0022 -0.1298 0.0450 -0.0389 -0.1498 0.2436 -0.1868 0.0126 0.1202 -0.0279 0.3151 -0.0884 -0.1258 0.0381 84. (0.00077) RY*( 4) N 3 s( 1.76%)p20.08( 35.26%)d35.87( 62.98%) 0.0000 -0.0046 0.1324 -0.0003 -0.0027 -0.0096 -0.1082 -0.0648 0.0200 -0.0080 -0.0661 -0.0304 0.0253 0.0202 0.5261 0.2283 -0.0305 0.0886 0.0024 -0.7079 -0.2047 -0.2538 0.0189 0.1154 -0.0081 -0.0184 0.0230 85. (0.00067) RY*( 5) N 3 s( 1.67%)p13.51( 22.60%)d45.28( 75.72%) 0.0000 0.0211 -0.0839 0.0889 0.0366 0.0052 0.2614 0.0159 -0.0373 0.0211 0.0849 0.3792 -0.0291 0.0026 0.0523 -0.0011 -0.0309 -0.1838 0.1700 -0.2056 -0.0209 0.0491 -0.0389 -0.6841 0.1310 0.3904 -0.1020 86. (0.00040) RY*( 6) N 3 s( 1.71%)p14.39( 24.54%)d43.26( 73.76%) -0.0000 -0.0055 0.1064 -0.0746 -0.0119 0.0257 -0.2048 0.4137 0.1393 0.0129 -0.0356 0.0367 -0.0725 -0.0000 0.0493 0.0423 -0.0020 -0.8027 0.0380 0.0517 -0.0207 -0.1983 0.0503 0.0048 0.0572 -0.1989 0.0627 87. (0.00022) RY*( 7) N 3 s( 8.43%)p 1.06( 8.96%)d 9.80( 82.61%) 0.0000 0.0027 0.2893 -0.0178 0.0157 -0.0061 0.1049 -0.0478 0.0247 -0.0022 -0.0373 -0.0366 0.0484 0.0034 -0.2516 0.0822 -0.0221 0.1295 0.0499 0.1408 0.1133 -0.7654 0.3514 -0.0556 -0.0532 0.2269 -0.0864 88. (0.00020) RY*( 8) N 3 s( 59.62%)p 0.38( 22.57%)d 0.30( 17.81%) 0.0000 0.0033 0.7356 0.2345 0.0118 -0.0115 -0.1622 0.2420 0.2350 -0.0150 -0.1184 -0.0558 0.2133 -0.0008 0.0494 -0.1412 -0.0155 0.1669 0.1651 0.0655 -0.0318 0.2741 -0.1151 -0.1217 -0.0462 0.0930 -0.0611 89. (0.00011) RY*( 9) N 3 s( 2.18%)p 3.12( 6.82%)d41.69( 91.00%) -0.0000 -0.0297 0.0303 0.1372 -0.0348 -0.0115 0.0844 -0.0146 0.0336 0.0055 -0.0881 0.2129 0.0102 -0.0038 0.0075 0.0787 -0.0101 0.2305 0.0896 0.0032 0.2071 -0.1148 0.0443 -0.3499 0.1528 -0.7957 0.1091 90. (0.00009) RY*(10) N 3 s( 1.09%)p66.25( 71.95%)d24.83( 26.97%) 91. (0.00005) RY*(11) N 3 s( 10.55%)p 7.65( 80.69%)d 0.83( 8.76%) 92. (0.00006) RY*(12) N 3 s( 53.54%)p 0.47( 25.30%)d 0.40( 21.16%) 93. (0.00004) RY*(13) N 3 s( 6.27%)p 2.58( 16.16%)d12.38( 77.57%) 94. (0.00002) RY*(14) N 3 s( 27.75%)p 2.06( 57.24%)d 0.54( 15.00%) 95. (0.00002) RY*(15) N 3 s( 4.91%)p 4.24( 20.81%)d15.14( 74.28%) 96. (0.00000) RY*(16) N 3 s( 0.30%)p99.99( 81.89%)d59.07( 17.81%) 97. (0.00000) RY*(17) N 3 s( 0.04%)p99.99( 99.39%)d13.63( 0.57%) 98. (0.00000) RY*(18) N 3 s( 0.06%)p29.58( 1.75%)d99.99( 98.19%) 99. (0.00000) RY*(19) N 3 s( 10.61%)p 6.47( 68.70%)d 1.95( 20.69%) 100. (0.00000) RY*(20) N 3 s( 99.31%)p 0.00( 0.15%)d 0.01( 0.54%) 101. (0.00001) RY*(21) N 3 s( 3.06%)p 7.73( 23.65%)d23.96( 73.29%) 102. (0.00000) RY*(22) N 3 s( 0.18%)p 6.72( 1.20%)d99.99( 98.63%) 103. (0.00759) RY*( 1) C 4 s( 0.01%)p99.99( 94.98%)d99.99( 5.01%) 0.0000 0.0100 -0.0048 0.0012 -0.0004 -0.0045 0.6178 0.0185 0.0091 0.0007 0.7498 -0.0588 -0.0316 0.0043 -0.0312 0.0010 0.0017 0.1083 -0.1849 -0.0225 0.0081 0.0233 -0.0137 0.0488 -0.0218 0.0025 -0.0044 104. (0.00461) RY*( 2) C 4 s( 1.62%)p51.86( 84.02%)d 8.86( 14.36%) -0.0000 -0.0211 0.1234 0.0229 -0.0015 -0.0011 -0.7127 -0.0753 -0.0107 0.0050 0.5695 -0.0284 -0.0348 -0.0004 0.0089 -0.0035 0.0033 0.0614 0.0294 -0.0155 -0.0180 -0.0286 0.0160 0.1224 -0.2769 0.2135 -0.0083 105. (0.00198) RY*( 3) C 4 s( 0.66%)p99.99( 77.38%)d33.22( 21.96%) 0.0000 -0.0001 0.0710 0.0380 0.0116 -0.0007 -0.0049 -0.0117 0.0022 -0.0010 -0.0328 -0.0106 -0.0389 0.0128 -0.8483 0.2202 -0.0510 0.0290 0.0696 -0.0763 0.4155 0.0199 -0.1796 0.0158 -0.0237 0.0427 0.0140 106. (0.00121) RY*( 4) C 4 s( 1.30%)p25.73( 33.53%)d50.03( 65.17%) -0.0000 -0.0067 0.1082 -0.0138 0.0330 0.0015 -0.0507 -0.0619 -0.0100 0.0127 0.2405 0.4450 -0.2664 0.0005 0.0157 0.0288 -0.0261 -0.4313 0.2674 -0.0024 0.0379 0.0063 0.0146 -0.5471 0.2867 -0.1040 -0.0154 107. (0.00084) RY*( 5) C 4 s( 62.14%)p 0.12( 7.50%)d 0.49( 30.36%) 0.0000 0.0183 0.7775 0.1269 0.0226 0.0157 0.1708 -0.0664 0.0027 -0.0085 -0.1413 -0.0417 0.1136 0.0019 0.0568 -0.0561 0.0107 0.1211 -0.0290 -0.0258 -0.0677 -0.0925 -0.0610 -0.2668 -0.1161 0.4259 -0.0669 108. (0.00077) RY*( 6) C 4 s( 6.59%)p 1.82( 12.01%)d12.36( 81.40%) 0.0000 0.0101 0.2489 -0.0377 -0.0491 0.0084 0.1579 0.2432 -0.1397 -0.0023 -0.0257 0.1234 -0.0079 -0.0029 0.0031 0.0214 -0.0038 -0.5710 0.2160 0.0726 0.0513 0.1133 0.2701 0.5223 -0.2517 0.0671 0.0828 109. (0.00064) RY*( 7) C 4 s( 0.02%)p81.62( 1.89%)d99.99( 98.09%) -0.0000 -0.0001 0.0146 0.0042 0.0013 0.0011 0.0432 0.0520 -0.0704 -0.0001 0.0121 0.0039 -0.0561 0.0067 0.0761 -0.0110 -0.0106 -0.1837 0.1255 -0.0790 -0.1420 -0.5742 -0.7092 0.1724 -0.1191 -0.1560 -0.0632 110. (0.00040) RY*( 8) C 4 s( 0.14%)p99.99( 20.38%)d99.99( 79.49%) 0.0000 0.0018 -0.0130 0.0348 -0.0002 0.0003 0.0134 -0.0231 -0.0175 0.0013 0.0065 -0.0452 -0.0679 -0.0040 0.2544 0.3401 0.1248 0.0586 0.0040 0.7554 0.4380 -0.1147 -0.0920 -0.0177 0.0053 0.0819 0.0166 111. (0.00015) RY*( 9) C 4 s( 24.34%)p 0.49( 11.93%)d 2.62( 63.74%) -0.0000 -0.0209 0.4805 0.0300 -0.1055 0.0094 -0.1210 0.0119 0.2054 -0.0029 0.0607 -0.2023 0.0698 -0.0002 0.0053 0.1052 0.0398 0.0207 -0.0954 0.0650 -0.0161 0.1354 0.0058 0.0359 0.0511 -0.7738 0.0489 112. (0.00011) RY*(10) C 4 s( 26.61%)p 0.33( 8.71%)d 2.43( 64.69%) -0.0000 -0.0017 -0.2127 0.4684 -0.0381 0.0186 0.1374 -0.1010 0.2106 -0.0036 -0.0449 -0.0439 -0.0387 -0.0009 0.0119 0.0776 0.0405 0.0067 0.3151 -0.0093 -0.0629 0.0604 0.0799 -0.2675 -0.6632 -0.1438 -0.0364 113. (0.00009) RY*(11) C 4 s( 39.58%)p 0.29( 11.35%)d 1.24( 49.07%) 114. (0.00008) RY*(12) C 4 s( 1.25%)p38.22( 47.64%)d41.01( 51.11%) 115. (0.00007) RY*(13) C 4 s( 5.28%)p13.90( 73.44%)d 4.03( 21.28%) 116. (0.00003) RY*(14) C 4 s( 26.19%)p 1.76( 46.21%)d 1.05( 27.60%) 117. (0.00004) RY*(15) C 4 s( 0.54%)p99.99( 58.33%)d76.63( 41.13%) 118. (0.00004) RY*(16) C 4 s( 1.98%)p45.91( 90.92%)d 3.59( 7.10%) 119. (0.00001) RY*(17) C 4 s( 2.51%)p26.59( 66.78%)d12.23( 30.71%) 120. (0.00000) RY*(18) C 4 s( 0.30%)p99.99( 96.79%)d 9.63( 2.91%) 121. (0.00000) RY*(19) C 4 s( 91.79%)p 0.08( 7.32%)d 0.01( 0.90%) 122. (0.00000) RY*(20) C 4 s( 0.40%)p69.52( 27.84%)d99.99( 71.76%) 123. (0.00000) RY*(21) C 4 s( 0.07%)p99.99( 17.95%)d99.99( 81.98%) 124. (0.00000) RY*(22) C 4 s( 6.82%)p 0.47( 3.21%)d13.20( 89.98%) 125. (0.00556) RY*( 1) C 5 s( 0.19%)p99.99( 89.07%)d57.11( 10.75%) 0.0000 -0.0146 -0.0106 0.0374 0.0126 0.0066 -0.5187 -0.0322 0.0370 -0.0292 0.7819 -0.0673 0.0400 -0.0007 0.0291 -0.0064 0.0039 -0.0850 0.2058 -0.0119 0.0214 0.0030 -0.0053 -0.1106 0.2051 0.0516 -0.0164 126. (0.00210) RY*( 2) C 5 s( 0.61%)p99.99( 97.58%)d 2.93( 1.80%) -0.0000 -0.0161 0.0707 -0.0259 0.0149 0.0281 0.8099 -0.1837 -0.1687 0.0235 0.4971 -0.0698 -0.0086 0.0021 0.0640 -0.0143 -0.0079 -0.0180 0.1061 -0.0172 0.0055 -0.0133 0.0074 -0.0106 -0.0076 0.0695 -0.0297 127. (0.00107) RY*( 3) C 5 s( 41.23%)p 0.22( 9.00%)d 1.21( 49.77%) -0.0000 0.0045 0.6402 0.0257 0.0416 -0.0121 -0.1150 0.0003 0.0741 0.0085 0.1466 -0.0012 -0.0467 -0.0035 0.2116 0.0485 0.0169 0.4073 -0.2125 0.0558 -0.0600 -0.0991 0.0235 0.4460 -0.2451 0.0710 -0.0743 128. (0.00098) RY*( 4) C 5 s( 2.56%)p29.96( 76.73%)d 8.08( 20.70%) 0.0000 0.0013 0.1551 0.0356 0.0170 -0.0028 0.0146 0.0177 0.0272 0.0008 0.0901 0.0144 -0.0074 0.0133 -0.8428 -0.2006 -0.0834 0.0933 -0.0549 -0.0934 0.1624 0.3661 -0.0552 0.1289 -0.0651 0.0462 -0.0109 129. (0.00048) RY*( 5) C 5 s( 0.18%)p60.60( 10.74%)d99.99( 89.08%) 0.0000 -0.0023 0.0399 -0.0080 -0.0105 -0.0058 -0.0262 -0.2585 0.1436 -0.0015 -0.0662 -0.0489 0.0538 -0.0071 0.0402 -0.0551 -0.0695 -0.0014 0.2092 -0.7819 -0.3821 -0.0012 -0.2400 0.0844 -0.0493 -0.1496 -0.0135 130. (0.00046) RY*( 6) C 5 s( 6.27%)p 8.30( 52.04%)d 6.65( 41.69%) 0.0000 -0.0036 0.2285 0.1019 -0.0092 -0.0177 -0.0336 -0.6203 0.2948 -0.0002 -0.1711 -0.0980 0.0641 0.0020 -0.0382 -0.0208 0.0489 -0.1455 0.4437 0.3201 0.1851 -0.0088 0.1259 0.0162 -0.0714 -0.1790 0.0939 131. (0.00022) RY*( 7) C 5 s( 22.50%)p 1.74( 39.25%)d 1.70( 38.25%) -0.0000 0.0079 0.4647 -0.0831 -0.0459 -0.0137 -0.0366 -0.1682 -0.1936 0.0120 -0.0672 0.3764 -0.4192 -0.0004 -0.0092 0.0353 -0.0420 0.0103 -0.1004 -0.0679 -0.0309 0.0362 -0.0331 -0.5464 0.2483 -0.0449 0.0461 132. (0.00013) RY*( 8) C 5 s( 33.22%)p 0.66( 22.03%)d 1.35( 44.75%) 0.0000 -0.0147 -0.3660 0.4428 -0.0444 -0.0068 -0.0508 -0.2549 -0.2774 -0.0249 0.0486 -0.0286 -0.2662 -0.0020 0.0068 0.0193 -0.0255 0.5583 -0.0384 0.0542 -0.0016 0.0524 -0.0089 0.0488 0.0291 -0.3475 0.0676 133. (0.00009) RY*( 9) C 5 s( 38.24%)p 0.93( 35.45%)d 0.69( 26.31%) 134. (0.00006) RY*(10) C 5 s( 0.07%)p99.99( 84.91%)d99.99( 15.02%) 135. (0.00007) RY*(11) C 5 s( 7.12%)p 4.46( 31.77%)d 8.58( 61.10%) 136. (0.00005) RY*(12) C 5 s( 26.15%)p 1.82( 47.65%)d 1.00( 26.20%) 137. (0.00001) RY*(13) C 5 s( 16.63%)p 4.23( 70.38%)d 0.78( 12.99%) 138. (0.00002) RY*(14) C 5 s( 2.42%)p12.81( 30.99%)d27.52( 66.59%) 139. (0.00001) RY*(15) C 5 s( 11.73%)p 1.10( 12.87%)d 6.43( 75.40%) 140. (0.00001) RY*(16) C 5 s( 1.57%)p28.98( 45.35%)d33.91( 53.08%) 141. (0.00000) RY*(17) C 5 s( 0.15%)p99.99( 22.06%)d99.99( 77.79%) 142. (0.00000) RY*(18) C 5 s( 0.16%)p 9.86( 1.63%)d99.99( 98.21%) 143. (0.00000) RY*(19) C 5 s( 87.90%)p 0.12( 10.20%)d 0.02( 1.90%) 144. (0.00000) RY*(20) C 5 s( 0.06%)p99.99( 97.66%)d38.51( 2.28%) 145. (0.00000) RY*(21) C 5 s( 0.24%)p52.73( 12.49%)d99.99( 87.27%) 146. (0.00000) RY*(22) C 5 s( 0.95%)p 0.32( 0.31%)d99.99( 98.74%) 147. (0.00648) RY*( 1) C 6 s( 0.22%)p99.99( 90.38%)d41.79( 9.40%) 0.0000 -0.0218 0.0375 -0.0170 0.0088 -0.0259 0.5615 -0.0486 0.0366 -0.0244 0.7603 -0.0193 0.0130 -0.0027 0.0697 -0.0032 0.0019 0.0901 -0.2834 0.0034 -0.0144 0.0004 -0.0132 -0.0124 0.0513 0.0447 -0.0203 148. (0.00224) RY*( 2) C 6 s( 0.30%)p99.99( 99.38%)d 1.09( 0.33%) -0.0000 -0.0017 0.0468 -0.0243 -0.0145 0.0380 0.7732 -0.0660 -0.1647 -0.0280 -0.5866 0.0517 0.1244 -0.0003 -0.0046 0.0006 0.0004 0.0301 -0.0349 -0.0002 -0.0017 -0.0026 -0.0001 0.0293 -0.0065 0.0150 -0.0007 149. (0.00063) RY*( 3) C 6 s( 0.04%)p99.99( 74.88%)d99.99( 25.08%) -0.0000 0.0001 0.0159 -0.0119 -0.0045 -0.0001 -0.0340 -0.0136 -0.0038 0.0008 -0.0473 -0.0054 -0.0076 -0.0017 0.8461 0.1186 0.1232 0.0283 0.0050 -0.3974 -0.0100 -0.2132 0.2090 0.0136 0.0102 -0.0469 0.0197 150. (0.00063) RY*( 4) C 6 s( 55.16%)p 0.10( 5.40%)d 0.71( 39.43%) -0.0000 0.0087 0.7420 -0.0320 0.0053 0.0086 0.0605 0.0436 -0.1211 0.0096 0.1058 0.0298 -0.1456 0.0008 -0.0093 0.0032 -0.0159 -0.5158 0.2988 -0.0237 0.0246 -0.0394 0.0215 0.1059 -0.0987 0.0911 -0.0811 151. (0.00055) RY*( 5) C 6 s( 1.75%)p23.27( 40.78%)d32.79( 57.47%) -0.0000 0.0011 0.0537 0.1192 0.0208 -0.0016 -0.0020 -0.4411 0.1991 0.0026 -0.0421 0.3868 -0.1490 0.0002 -0.0006 0.0030 0.0010 -0.1252 0.0480 -0.0206 0.0259 0.0190 -0.0356 -0.3558 0.6534 0.0053 -0.0205 152. (0.00037) RY*( 6) C 6 s( 0.05%)p56.09( 3.06%)d99.99( 96.88%) -0.0000 -0.0002 0.0169 0.0160 -0.0017 -0.0001 0.0003 0.0016 -0.0006 0.0001 0.0013 0.0092 -0.0110 0.0059 -0.0383 -0.1693 0.0147 0.0019 0.0199 -0.3420 -0.5627 0.6784 0.2610 0.0625 0.0283 0.0421 -0.0060 153. (0.00018) RY*( 7) C 6 s( 33.22%)p 0.54( 17.80%)d 1.47( 48.99%) -0.0000 -0.0066 0.4989 0.2661 -0.1112 0.0090 -0.1340 -0.1411 -0.0929 0.0152 -0.1311 -0.0927 -0.3231 0.0013 -0.0118 -0.0055 -0.0288 0.4317 -0.4806 0.0512 -0.0228 0.0171 -0.0320 0.0737 -0.0169 -0.2250 0.1084 154. (0.00012) RY*( 8) C 6 s( 23.09%)p 0.21( 4.76%)d 3.12( 72.14%) 0.0000 -0.0241 -0.2223 0.4253 0.0090 -0.0177 0.0794 -0.0774 0.0743 -0.0226 0.0107 -0.1690 -0.0057 -0.0018 0.0096 -0.0133 0.0006 -0.5443 -0.1213 0.0077 -0.0190 0.0275 -0.0211 0.1107 -0.0597 -0.5961 0.1943 155. (0.00006) RY*( 9) C 6 s( 36.48%)p 0.66( 24.19%)d 1.08( 39.34%) 156. (0.00004) RY*(10) C 6 s( 2.55%)p10.16( 25.86%)d28.11( 71.59%) 157. (0.00004) RY*(11) C 6 s( 1.19%)p56.92( 67.73%)d26.12( 31.08%) 158. (0.00002) RY*(12) C 6 s( 0.41%)p99.99( 42.32%)d99.99( 57.28%) 159. (0.00001) RY*(13) C 6 s( 11.08%)p 4.01( 44.39%)d 4.02( 44.53%) 160. (0.00001) RY*(14) C 6 s( 11.60%)p 4.71( 54.63%)d 2.91( 33.77%) 161. (0.00000) RY*(15) C 6 s( 0.01%)p99.99( 86.53%)d99.99( 13.46%) 162. (0.00000) RY*(16) C 6 s( 0.05%)p99.99( 10.64%)d99.99( 89.31%) 163. (0.00000) RY*(17) C 6 s( 14.23%)p 3.82( 54.34%)d 2.21( 31.43%) 164. (0.00000) RY*(18) C 6 s( 0.02%)p99.99( 4.10%)d99.99( 95.89%) 165. (0.00001) RY*(19) C 6 s( 7.50%)p 6.19( 46.43%)d 6.14( 46.07%) 166. (0.00000) RY*(20) C 6 s( 0.04%)p99.99( 97.31%)d75.70( 2.66%) 167. (0.00000) RY*(21) C 6 s( 97.57%)p 0.01( 1.02%)d 0.01( 1.41%) 168. (0.00000) RY*(22) C 6 s( 3.56%)p 1.20( 4.28%)d25.88( 92.16%) 169. (0.00626) RY*( 1) C 7 s( 1.27%)p70.96( 90.25%)d 6.67( 8.48%) 0.0000 -0.0201 0.1086 -0.0128 0.0187 -0.0324 0.9279 -0.0643 0.0357 0.0063 -0.1848 0.0148 -0.0072 -0.0009 0.0245 -0.0014 0.0015 -0.0207 0.1049 -0.0043 -0.0015 -0.0109 0.0246 0.0382 -0.2568 0.0634 -0.0351 170. (0.00217) RY*( 2) C 7 s( 0.01%)p99.99( 99.39%)d54.55( 0.60%) 0.0000 -0.0001 -0.0072 0.0074 0.0022 -0.0089 -0.1862 0.0070 0.0485 -0.0461 -0.9452 0.0228 0.2356 -0.0034 -0.0690 0.0014 0.0169 -0.0536 0.0491 -0.0040 0.0036 -0.0010 0.0002 -0.0188 0.0191 -0.0003 -0.0010 171. (0.00074) RY*( 3) C 7 s( 0.46%)p99.99( 48.72%)d99.99( 50.82%) -0.0000 0.0010 0.0649 -0.0185 -0.0025 0.0010 0.0195 -0.1155 0.0123 -0.0011 0.0760 -0.6563 0.1789 -0.0002 0.0531 -0.0401 0.0190 -0.3064 0.5531 -0.0510 0.0546 -0.0029 0.0004 -0.1820 0.2639 0.0064 -0.0076 172. (0.00068) RY*( 4) C 7 s( 40.42%)p 0.09( 3.55%)d 1.39( 56.04%) -0.0000 0.0067 0.6326 -0.0603 0.0169 0.0081 0.0704 0.0885 -0.1232 -0.0020 -0.0361 0.0501 -0.0043 -0.0002 0.0585 0.0129 0.0044 0.2648 -0.2057 -0.0369 0.0160 0.0530 -0.0243 -0.5654 0.3433 0.0336 -0.0651 173. (0.00058) RY*( 5) C 7 s( 0.26%)p99.99( 73.29%)d99.99( 26.45%) -0.0000 0.0006 0.0503 0.0092 0.0004 0.0006 0.0381 0.0076 -0.0127 -0.0001 0.0596 -0.0200 0.0307 0.0030 -0.8320 -0.1255 -0.1354 -0.0297 0.0279 0.4678 -0.1713 -0.0292 0.0779 -0.0671 0.0451 0.0333 -0.0076 174. (0.00034) RY*( 6) C 7 s( 0.14%)p 3.26( 0.44%)d99.99( 99.42%) -0.0000 -0.0005 0.0099 0.0347 0.0076 0.0003 -0.0066 0.0010 -0.0021 0.0005 -0.0002 -0.0015 0.0128 -0.0074 0.0629 0.0068 0.0126 -0.0394 -0.0203 0.1134 0.1191 0.7890 0.5718 0.0526 0.0145 0.0795 0.0797 175. (0.00017) RY*( 7) C 7 s( 55.33%)p 0.19( 10.45%)d 0.62( 34.22%) -0.0000 -0.0071 0.4544 0.5885 -0.0209 0.0081 -0.1756 -0.1751 -0.1895 -0.0004 0.0414 0.0444 0.0576 0.0005 0.0041 0.0005 -0.0054 -0.0402 0.1898 0.0019 -0.0119 -0.0076 0.0049 0.0363 -0.4744 -0.2688 0.0755 176. (0.00012) RY*( 8) C 7 s( 38.25%)p 0.11( 4.33%)d 1.50( 57.42%) -0.0000 0.0213 0.5193 -0.3314 -0.0494 0.0340 -0.1367 0.0990 -0.1124 -0.0077 0.0160 -0.0256 0.0055 0.0009 -0.0042 0.0027 -0.0036 -0.1867 0.0187 -0.0260 0.0104 -0.0885 0.0292 0.5299 -0.0774 0.4736 -0.1358 177. (0.00005) RY*( 9) C 7 s( 0.47%)p99.99( 69.94%)d63.24( 29.59%) 178. (0.00003) RY*(10) C 7 s( 12.34%)p 5.95( 73.42%)d 1.15( 14.24%) 179. (0.00003) RY*(11) C 7 s( 26.50%)p 0.87( 23.06%)d 1.90( 50.44%) 180. (0.00000) RY*(12) C 7 s( 0.01%)p 1.00( 99.45%)d 0.01( 0.54%) 181. (0.00001) RY*(13) C 7 s( 3.24%)p13.15( 42.63%)d16.71( 54.13%) 182. (0.00001) RY*(14) C 7 s( 0.99%)p34.70( 34.28%)d65.54( 64.74%) 183. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 23.75%)d 3.21( 76.24%) 184. (0.00000) RY*(16) C 7 s( 0.01%)p99.99( 2.81%)d99.99( 97.18%) 185. (0.00000) RY*(17) C 7 s( 3.14%)p22.57( 70.86%)d 8.28( 26.00%) 186. (0.00000) RY*(18) C 7 s( 0.09%)p 8.87( 0.75%)d99.99( 99.16%) 187. (0.00000) RY*(19) C 7 s( 85.18%)p 0.11( 9.65%)d 0.06( 5.17%) 188. (0.00000) RY*(20) C 7 s( 30.64%)p 0.59( 17.93%)d 1.68( 51.43%) 189. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 99.48%)d 0.01( 0.52%) 190. (0.00000) RY*(22) C 7 s( 1.40%)p 1.27( 1.77%)d69.28( 96.83%) 191. (0.00637) RY*( 1) C 8 s( 0.19%)p99.99( 90.15%)d50.27( 9.66%) 0.0000 -0.0212 0.0363 -0.0108 0.0059 -0.0152 0.2548 -0.0410 0.0272 0.0310 -0.9101 0.0353 -0.0283 0.0014 -0.0520 0.0024 -0.0022 -0.0514 0.1714 -0.0130 0.0246 -0.0024 -0.0068 -0.0735 0.2324 0.0591 -0.0286 192. (0.00217) RY*( 2) C 8 s( 0.04%)p99.99( 99.53%)d12.21( 0.44%) 0.0000 0.0022 -0.0042 0.0034 0.0180 -0.0441 -0.9284 0.0700 0.2061 -0.0133 -0.2731 0.0178 0.0698 -0.0024 -0.0618 0.0019 0.0151 0.0413 -0.0342 0.0044 -0.0072 0.0008 0.0000 0.0142 -0.0247 -0.0233 0.0073 193. (0.00066) RY*( 3) C 8 s( 45.84%)p 0.26( 11.91%)d 0.92( 42.25%) -0.0000 0.0064 0.6735 -0.0663 0.0193 0.0029 0.0599 -0.2146 0.0489 -0.0102 -0.0957 -0.1190 0.1689 -0.0012 0.1191 0.0046 0.0307 0.4101 -0.3612 0.0475 0.0027 0.0529 -0.0150 0.3212 -0.0877 0.0665 -0.0568 194. (0.00059) RY*( 4) C 8 s( 0.88%)p81.34( 71.75%)d31.02( 27.37%) -0.0000 0.0010 0.0930 0.0111 0.0071 0.0006 0.0484 -0.0223 0.0088 -0.0014 0.0449 -0.0104 0.0317 0.0036 -0.8232 -0.1354 -0.1244 0.0730 -0.0561 0.1572 -0.0679 -0.4532 0.1713 0.0073 0.0099 -0.0308 0.0052 195. (0.00056) RY*( 5) C 8 s( 5.27%)p 7.59( 39.98%)d10.39( 54.75%) -0.0000 0.0046 0.2155 -0.0731 -0.0298 0.0049 0.0140 0.5485 -0.2457 -0.0013 -0.0912 0.1654 -0.0068 0.0007 -0.0218 0.0407 -0.0211 -0.1014 0.3576 0.0152 0.0392 -0.0212 0.0552 0.3476 -0.5217 0.0920 -0.0517 196. (0.00037) RY*( 6) C 8 s( 0.32%)p12.76( 4.08%)d99.99( 95.60%) -0.0000 -0.0018 0.0075 0.0516 0.0218 -0.0013 -0.0013 -0.0285 0.0158 -0.0013 0.0223 -0.0025 0.0101 0.0084 -0.1339 0.1447 -0.0133 -0.1071 -0.0280 0.6419 0.6141 0.3673 0.1075 -0.0183 0.0201 0.0410 0.0755 197. (0.00018) RY*( 7) C 8 s( 52.50%)p 0.26( 13.88%)d 0.64( 33.62%) -0.0000 -0.0023 0.4897 0.5277 -0.0820 0.0039 -0.0737 -0.0211 -0.0833 -0.0147 0.1545 0.1312 0.2906 -0.0015 0.0078 0.0039 0.0100 -0.1920 0.3806 -0.0844 0.0070 0.0126 -0.0293 -0.1641 0.3164 -0.1382 0.0117 198. (0.00012) RY*( 8) C 8 s( 30.95%)p 0.10( 3.17%)d 2.13( 65.88%) 0.0000 -0.0200 -0.3246 0.4500 0.0357 -0.0086 0.0651 -0.0335 0.0466 0.0293 -0.0691 0.1207 -0.0571 0.0015 -0.0037 0.0222 -0.0094 0.3898 0.0837 0.0436 -0.0051 0.0447 -0.0256 0.4938 0.0071 -0.4844 0.1294 199. (0.00006) RY*( 9) C 8 s( 27.85%)p 0.96( 26.69%)d 1.63( 45.47%) 200. (0.00003) RY*(10) C 8 s( 2.34%)p24.62( 57.60%)d17.12( 40.06%) 201. (0.00003) RY*(11) C 8 s( 2.00%)p31.04( 62.07%)d17.97( 35.93%) 202. (0.00001) RY*(12) C 8 s( 6.04%)p 8.16( 49.33%)d 7.38( 44.63%) 203. (0.00002) RY*(13) C 8 s( 0.43%)p64.64( 27.52%)d99.99( 72.05%) 204. (0.00000) RY*(14) C 8 s( 0.20%)p99.99( 82.89%)d85.19( 16.91%) 205. (0.00001) RY*(15) C 8 s( 1.40%)p35.32( 49.41%)d35.16( 49.19%) 206. (0.00001) RY*(16) C 8 s( 9.23%)p 6.78( 62.58%)d 3.05( 28.19%) 207. (0.00000) RY*(17) C 8 s( 0.14%)p99.99( 15.83%)d99.99( 84.03%) 208. (0.00000) RY*(18) C 8 s( 0.04%)p62.29( 2.20%)d99.99( 97.77%) 209. (0.00000) RY*(19) C 8 s( 19.06%)p 1.18( 22.45%)d 3.07( 58.49%) 210. (0.00000) RY*(20) C 8 s( 0.12%)p99.99( 96.60%)d26.91( 3.28%) 211. (0.00000) RY*(21) C 8 s( 94.73%)p 0.04( 3.71%)d 0.02( 1.57%) 212. (0.00000) RY*(22) C 8 s( 0.57%)p12.16( 6.87%)d99.99( 92.56%) 213. (0.00527) RY*( 1) C 9 s( 0.33%)p99.99( 88.77%)d33.37( 10.90%) 0.0000 -0.0178 -0.0112 0.0511 0.0146 0.0151 -0.6977 -0.0116 0.0007 0.0213 -0.6221 0.0863 -0.0472 0.0033 -0.0585 0.0023 0.0003 0.1070 -0.3009 0.0052 -0.0246 -0.0017 -0.0070 -0.0233 0.0154 0.0651 -0.0361 214. (0.00240) RY*( 2) C 9 s( 0.15%)p99.99( 98.02%)d11.92( 1.82%) -0.0000 -0.0123 0.0365 -0.0064 0.0030 0.0246 0.6797 -0.0797 -0.1257 -0.0259 -0.6825 0.1168 0.0874 -0.0012 -0.0872 -0.0109 -0.0052 0.0521 -0.0985 -0.0286 0.0182 -0.0115 0.0019 -0.0221 -0.0368 0.0467 -0.0228 215. (0.00101) RY*( 3) C 9 s( 8.53%)p 8.12( 69.24%)d 2.61( 22.23%) -0.0000 0.0032 0.2912 0.0111 0.0191 -0.0063 -0.0559 -0.0162 0.0729 -0.0005 0.0465 0.0237 0.0013 0.0031 -0.8035 -0.1778 -0.0602 -0.1878 0.0983 -0.1116 0.2052 -0.3437 -0.0217 0.0365 -0.0460 -0.0153 -0.0227 216. (0.00091) RY*( 4) C 9 s( 44.22%)p 0.36( 15.73%)d 0.91( 40.04%) -0.0000 0.0044 0.6637 0.0210 0.0360 -0.0110 -0.0845 -0.0112 0.0763 -0.0073 -0.1771 -0.0153 0.0600 -0.0016 0.3207 0.0686 0.0359 -0.5075 0.3133 -0.0098 -0.0706 0.1183 0.0475 0.0728 -0.0377 0.0974 -0.0848 217. (0.00043) RY*( 5) C 9 s( 3.21%)p19.36( 62.06%)d10.84( 34.73%) -0.0000 -0.0060 0.1188 0.1326 -0.0183 -0.0124 0.0504 -0.5484 0.3062 0.0060 0.1277 0.3730 -0.2505 0.0015 0.0491 0.0520 -0.0063 -0.0026 -0.2900 0.0293 -0.0293 0.0568 -0.0135 0.1435 -0.4351 -0.1999 0.0904 218. (0.00043) RY*( 6) C 9 s( 0.32%)p 4.71( 1.50%)d99.99( 98.18%) -0.0000 0.0003 0.0530 -0.0192 -0.0025 -0.0021 -0.0041 -0.0110 0.0041 -0.0009 0.0373 -0.0265 0.0070 0.0076 -0.0747 -0.0329 -0.0774 0.1052 -0.0508 -0.8151 -0.2336 0.2773 0.4044 0.0359 0.0575 -0.0430 0.0486 219. (0.00024) RY*( 7) C 9 s( 4.75%)p13.20( 62.69%)d 6.86( 32.56%) 0.0000 0.0019 -0.0766 0.2016 0.0311 0.0119 0.0528 0.5675 -0.1184 -0.0066 0.0410 0.4177 -0.3220 0.0002 0.0405 -0.0800 -0.0041 -0.0614 -0.0348 -0.0272 -0.0414 -0.0597 0.0573 0.4800 -0.1473 0.1829 -0.1607 220. (0.00017) RY*( 8) C 9 s( 37.16%)p 0.39( 14.60%)d 1.30( 48.25%) -0.0000 0.0074 0.5840 0.1545 -0.0813 -0.0139 0.0952 0.2437 0.1963 -0.0181 0.1595 0.0702 0.0782 -0.0017 0.0289 0.0134 0.0313 0.5210 -0.3262 0.0886 0.0303 0.0216 -0.0682 -0.1447 0.2463 0.0931 -0.0225 221. (0.00011) RY*( 9) C 9 s( 41.00%)p 0.60( 24.42%)d 0.84( 34.58%) 0.0000 -0.0145 -0.1234 0.6198 -0.1021 0.0014 -0.0091 0.0907 -0.1047 0.0193 0.0495 0.2741 0.3812 0.0012 0.0149 -0.0257 0.0273 -0.3318 -0.1297 -0.0331 -0.0214 -0.0106 0.0179 -0.2617 0.1651 -0.3462 0.0367 222. (0.00010) RY*(10) C 9 s( 1.17%)p35.94( 42.22%)d48.19( 56.61%) 223. (0.00005) RY*(11) C 9 s( 19.90%)p 1.67( 33.29%)d 2.35( 46.81%) 224. (0.00004) RY*(12) C 9 s( 0.16%)p99.99( 94.94%)d29.90( 4.89%) 225. (0.00002) RY*(13) C 9 s( 1.93%)p22.31( 43.10%)d28.46( 54.97%) 226. (0.00001) RY*(14) C 9 s( 10.52%)p 5.89( 62.00%)d 2.61( 27.49%) 227. (0.00002) RY*(15) C 9 s( 17.68%)p 0.60( 10.61%)d 4.05( 71.70%) 228. (0.00000) RY*(16) C 9 s( 1.41%)p 6.97( 9.85%)d62.85( 88.74%) 229. (0.00000) RY*(17) C 9 s( 4.16%)p 2.87( 11.95%)d20.15( 83.89%) 230. (0.00000) RY*(18) C 9 s( 1.71%)p 0.37( 0.63%)d57.06( 97.66%) 231. (0.00000) RY*(19) C 9 s( 0.14%)p99.99( 98.32%)d10.56( 1.53%) 232. (0.00001) RY*(20) C 9 s( 4.92%)p 9.96( 49.01%)d 9.36( 46.07%) 233. (0.00000) RY*(21) C 9 s( 91.65%)p 0.07( 6.81%)d 0.02( 1.53%) 234. (0.00000) RY*(22) C 9 s( 5.09%)p 0.09( 0.43%)d18.55( 94.47%) 235. (0.00061) RY*( 1) H 10 s( 99.07%)p 0.01( 0.93%) -0.0021 0.9953 -0.0070 -0.0733 -0.0039 -0.0624 236. (0.00021) RY*( 2) H 10 s( 25.51%)p 2.92( 74.49%) 0.0023 0.0599 0.5015 0.0302 0.0788 0.8589 237. (0.00017) RY*( 3) H 10 s( 58.44%)p 0.71( 41.56%) 0.0075 -0.0054 0.7644 0.2501 0.3416 -0.4861 238. (0.00004) RY*( 4) H 10 s( 10.46%)p 8.56( 89.54%) 239. (0.00004) RY*( 5) H 10 s( 6.55%)p14.27( 93.45%) 240. (0.00042) RY*( 1) H 11 s( 97.20%)p 0.03( 2.80%) 0.0038 0.9857 0.0203 -0.0786 0.1463 0.0214 241. (0.00019) RY*( 2) H 11 s( 0.73%)p99.99( 99.27%) 0.0003 -0.0187 0.0834 -0.0327 -0.0486 0.9946 242. (0.00017) RY*( 3) H 11 s( 93.06%)p 0.07( 6.94%) 0.0041 -0.0596 0.9628 -0.0578 0.2468 -0.0717 243. (0.00003) RY*( 4) H 11 s( 8.09%)p11.37( 91.91%) 244. (0.00004) RY*( 5) H 11 s( 0.97%)p99.99( 99.03%) 245. (0.00033) RY*( 1) H 12 s( 94.53%)p 0.06( 5.47%) 0.0049 0.9713 0.0420 -0.2283 0.0505 -0.0086 246. (0.00019) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) -0.0001 0.0040 0.0016 -0.0353 -0.0683 0.9970 247. (0.00016) RY*( 3) H 12 s( 95.29%)p 0.05( 4.71%) 0.0035 -0.0943 0.9716 -0.2129 0.0415 -0.0059 248. (0.00005) RY*( 4) H 12 s( 0.01%)p99.99( 99.99%) 249. (0.00003) RY*( 5) H 12 s( 10.21%)p 8.79( 89.79%) 250. (0.00040) RY*( 1) H 13 s( 97.03%)p 0.03( 2.97%) 0.0039 0.9847 0.0248 -0.1201 -0.1228 -0.0118 251. (0.00019) RY*( 2) H 13 s( 0.05%)p99.99( 99.95%) 0.0002 -0.0017 0.0230 0.0317 0.0559 -0.9977 252. (0.00017) RY*( 3) H 13 s( 93.02%)p 0.08( 6.98%) 0.0043 -0.0688 0.9620 -0.1318 -0.2289 0.0053 253. (0.00004) RY*( 4) H 13 s( 6.49%)p14.42( 93.51%) 254. (0.00004) RY*( 5) H 13 s( 3.45%)p28.01( 96.55%) 255. (0.00064) RY*( 1) H 14 s( 99.98%)p 0.00( 0.02%) -0.0013 0.9999 0.0001 -0.0037 0.0123 0.0071 256. (0.00020) RY*( 2) H 14 s( 0.47%)p99.99( 99.53%) 0.0004 0.0065 0.0681 0.0388 0.0554 -0.9954 257. (0.00016) RY*( 3) H 14 s( 82.41%)p 0.21( 17.59%) 0.0081 0.0050 0.9078 0.0542 -0.4138 0.0413 258. (0.00004) RY*( 4) H 14 s( 16.93%)p 4.91( 83.07%) 259. (0.00004) RY*( 5) H 14 s( 0.26%)p99.99( 99.74%) 260. (0.00069) RY*( 1) H 15 s( 98.29%)p 0.02( 1.71%) -0.0045 0.9914 0.0002 -0.1301 0.0113 -0.0052 261. (0.00046) RY*( 2) H 15 s( 0.03%)p99.99( 99.97%) -0.0002 0.0036 0.0166 -0.0021 0.1170 0.9930 262. (0.00020) RY*( 3) H 15 s( 87.54%)p 0.14( 12.46%) 0.0067 0.0041 0.9356 0.0012 -0.3521 0.0258 263. (0.00014) RY*( 4) H 15 s( 1.99%)p49.15( 98.01%) -0.0011 0.1258 0.0642 0.9744 0.1738 -0.0199 264. (0.00002) RY*( 5) H 15 s( 12.19%)p 7.20( 87.81%) 265. (0.00248) RY*( 1) O 16 s( 0.03%)p99.99( 95.76%)d99.99( 4.21%) -0.0000 0.0004 -0.0074 0.0155 0.0004 -0.0006 0.2144 0.0191 -0.0044 -0.0028 0.0730 -0.0189 0.0005 -0.0123 0.9508 0.0359 0.0015 0.0344 0.0185 0.1374 -0.0427 0.0913 0.1005 -0.0207 -0.0140 -0.0153 -0.0246 266. (0.00154) RY*( 2) O 16 s( 2.23%)p41.57( 92.81%)d 2.22( 4.96%) -0.0000 0.0032 0.1178 0.0918 0.0045 -0.0129 0.9123 0.0060 -0.0257 -0.0127 -0.2483 -0.0308 -0.0313 0.0059 -0.1750 0.0245 -0.0007 -0.0037 0.1720 -0.0763 -0.0032 -0.0024 -0.0359 0.1055 -0.0025 0.0361 -0.0210 267. (0.00045) RY*( 3) O 16 s( 38.51%)p 1.54( 59.26%)d 0.06( 2.23%) 0.0000 0.0040 0.6146 -0.0857 -0.0083 0.0039 0.1119 -0.1450 0.0678 0.0070 0.7309 0.1066 -0.0508 -0.0028 -0.0790 -0.0063 0.0023 0.0268 0.0108 0.0413 -0.0209 0.0063 0.0047 0.0962 -0.0083 -0.0963 -0.0245 268. (0.00029) RY*( 4) O 16 s( 21.77%)p 0.81( 17.60%)d 2.78( 60.63%) -0.0000 0.0096 0.3815 -0.2684 0.0030 -0.0350 -0.1568 -0.0026 0.0413 -0.0004 -0.3594 0.0880 0.0166 0.0033 0.0947 0.0455 -0.0153 -0.6932 0.1013 -0.0010 -0.0021 0.0527 0.0035 0.3300 -0.0366 -0.0465 0.0173 269. (0.00019) RY*( 5) O 16 s( 0.82%)p 8.66( 7.11%)d99.99( 92.07%) -0.0000 0.0026 0.0108 0.0898 0.0055 -0.0087 -0.0055 -0.0232 -0.0290 -0.0116 -0.0915 -0.0653 -0.0362 -0.0307 -0.1357 -0.1852 0.0436 0.0578 0.0311 0.9205 -0.2055 0.0106 0.0456 0.1523 -0.0369 -0.0095 -0.0009 270. (0.00014) RY*( 6) O 16 s( 4.83%)p15.59( 75.23%)d 4.13( 19.94%) -0.0000 -0.0109 0.2193 0.0015 -0.0075 -0.0047 -0.0803 -0.5296 0.0311 -0.0239 -0.3611 0.5569 0.1249 0.0014 0.0562 0.0612 -0.0274 0.4170 -0.0962 -0.0149 -0.0097 0.0080 0.0026 0.0506 0.0939 0.0397 -0.0539 271. (0.00007) RY*( 7) O 16 s( 18.43%)p 2.95( 54.41%)d 1.47( 27.16%) 272. (0.00007) RY*( 8) O 16 s( 0.94%)p46.74( 44.10%)d58.26( 54.96%) 273. (0.00004) RY*( 9) O 16 s( 26.95%)p 1.48( 39.82%)d 1.23( 33.23%) 274. (0.00002) RY*(10) O 16 s( 9.04%)p 9.16( 82.77%)d 0.91( 8.20%) 275. (0.00003) RY*(11) O 16 s( 7.02%)p 2.94( 20.62%)d10.31( 72.36%) 276. (0.00000) RY*(12) O 16 s( 0.03%)p99.99( 99.60%)d13.83( 0.37%) 277. (0.00000) RY*(13) O 16 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.01%) 278. (0.00000) RY*(14) O 16 s( 0.09%)p60.83( 5.17%)d99.99( 94.74%) 279. (0.00000) RY*(15) O 16 s( 0.56%)p99.99( 82.95%)d29.18( 16.48%) 280. (0.00000) RY*(16) O 16 s( 0.00%)p 1.00( 0.15%)d99.99( 99.84%) 281. (0.00000) RY*(17) O 16 s( 0.10%)p25.33( 2.44%)d99.99( 97.47%) 282. (0.00000) RY*(18) O 16 s( 0.12%)p72.11( 8.84%)d99.99( 91.04%) 283. (0.00000) RY*(19) O 16 s( 0.22%)p99.99( 94.34%)d24.61( 5.44%) 284. (0.00000) RY*(20) O 16 s( 0.01%)p99.99( 1.41%)d99.99( 98.58%) 285. (0.00001) RY*(21) O 16 s( 68.08%)p 0.23( 15.36%)d 0.24( 16.56%) 286. (0.00000) RY*(22) O 16 s( 0.40%)p 3.09( 1.25%)d99.99( 98.35%) 287. (0.00065) RY*( 1) H 17 s( 0.19%)p99.99( 99.81%) 0.0001 0.0412 0.0130 0.0271 0.1319 0.9899 288. (0.00053) RY*( 2) H 17 s( 56.08%)p 0.78( 43.92%) -0.0027 0.7285 -0.1733 0.1473 -0.6439 0.0537 289. (0.00037) RY*( 3) H 17 s( 64.86%)p 0.54( 35.14%) 0.0063 0.6130 0.5223 0.1170 0.5703 -0.1116 290. (0.00023) RY*( 4) H 17 s( 69.10%)p 0.45( 30.90%) 0.0053 -0.2866 0.7803 0.3085 -0.4592 0.0544 291. (0.00001) RY*( 5) H 17 s( 9.83%)p 9.17( 90.17%) 292. (0.00077) RY*( 1) H 18 s( 97.01%)p 0.03( 2.99%) -0.0033 0.9849 -0.0030 -0.1282 0.0239 0.1133 293. (0.00012) RY*( 2) H 18 s( 20.94%)p 3.77( 79.06%) 0.0016 -0.0126 0.4575 -0.6477 -0.2350 -0.5620 294. (0.00011) RY*( 3) H 18 s( 0.30%)p99.99( 99.70%) -0.0002 0.0542 0.0085 0.2949 -0.9518 0.0638 295. (0.00008) RY*( 4) H 18 s( 70.50%)p 0.42( 29.50%) 296. (0.00003) RY*( 5) H 18 s( 11.26%)p 7.88( 88.74%) 297. (0.00075) RY*( 1) H 19 s( 97.10%)p 0.03( 2.90%) -0.0032 0.9854 -0.0026 -0.1265 0.0016 -0.1140 298. (0.00012) RY*( 2) H 19 s( 21.63%)p 3.62( 78.37%) 0.0016 -0.0146 0.4648 -0.6569 -0.0503 0.5913 299. (0.00011) RY*( 3) H 19 s( 0.34%)p99.99( 99.66%) -0.0004 0.0524 -0.0250 0.2253 -0.9538 0.1901 300. (0.00008) RY*( 4) H 19 s( 70.14%)p 0.43( 29.86%) 301. (0.00003) RY*( 5) H 19 s( 10.82%)p 8.24( 89.18%) 302. (0.00057) RY*( 1) H 20 s( 97.36%)p 0.03( 2.64%) -0.0031 0.9867 -0.0055 -0.0164 0.1611 -0.0121 303. (0.00016) RY*( 2) H 20 s( 0.06%)p99.99( 99.94%) 0.0001 -0.0047 0.0236 0.0144 0.1058 0.9940 304. (0.00010) RY*( 3) H 20 s( 0.05%)p99.99( 99.95%) 0.0007 0.0016 0.0233 0.9953 0.0904 -0.0246 305. (0.00010) RY*( 4) H 20 s( 93.21%)p 0.07( 6.79%) 306. (0.00003) RY*( 5) H 20 s( 9.34%)p 9.71( 90.66%) 307. (0.01884) BD*( 1) C 1 - C 2 ( 52.00%) 0.7211* C 1 s( 27.00%)p 2.70( 72.82%)d 0.01( 0.18%) -0.0003 -0.5193 -0.0167 0.0015 -0.0002 0.7671 -0.0176 -0.0083 -0.0028 -0.3711 0.0141 0.0042 0.0025 0.0384 -0.0017 -0.0003 -0.0003 0.0290 0.0003 -0.0029 -0.0001 0.0015 0.0002 -0.0217 -0.0004 0.0215 0.0002 ( 48.00%) -0.6928* C 2 s( 38.84%)p 1.57( 61.13%)d 0.00( 0.03%) 0.0001 -0.6228 -0.0231 0.0009 -0.0001 -0.6999 -0.0205 0.0105 0.0054 0.3457 0.0076 -0.0061 -0.0026 -0.0357 -0.0004 0.0007 0.0003 0.0118 -0.0038 -0.0014 0.0002 -0.0003 0.0001 -0.0084 0.0024 0.0043 -0.0006 308. (0.00696) BD*( 1) C 1 - H 18 ( 37.46%) 0.6121* C 1 s( 23.93%)p 3.17( 75.95%)d 0.01( 0.12%) 0.0001 -0.4891 0.0068 -0.0008 0.0000 -0.4446 0.0107 -0.0039 0.0005 -0.1615 -0.0174 0.0027 -0.0006 0.7317 0.0080 0.0007 0.0014 -0.0019 -0.0034 0.0152 0.0063 0.0205 -0.0043 -0.0027 -0.0007 -0.0217 -0.0016 ( 62.54%) -0.7908* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0003 0.0081 0.0017 -0.0131 309. (0.00704) BD*( 1) C 1 - H 19 ( 37.43%) 0.6118* C 1 s( 23.93%)p 3.17( 75.95%)d 0.01( 0.12%) 0.0001 -0.4891 0.0068 -0.0010 0.0000 -0.4517 0.0104 -0.0039 0.0003 -0.3212 -0.0186 0.0021 -0.0009 -0.6722 -0.0040 -0.0013 -0.0013 -0.0056 -0.0047 -0.0147 -0.0054 -0.0270 0.0030 0.0026 -0.0015 -0.0120 -0.0029 ( 62.57%) -0.7910* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0003 0.0081 0.0047 0.0123 310. (0.00425) BD*( 1) C 1 - H 20 ( 37.94%) 0.6160* C 1 s( 25.14%)p 2.97( 74.76%)d 0.00( 0.10%) -0.0001 0.5014 -0.0007 -0.0005 -0.0001 -0.0800 -0.0199 0.0062 -0.0002 -0.8551 -0.0053 -0.0029 -0.0009 0.0977 0.0007 0.0003 0.0000 0.0159 -0.0023 -0.0019 0.0003 -0.0058 -0.0010 -0.0166 -0.0086 -0.0184 -0.0004 ( 62.06%) -0.7878* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0003 0.0003 -0.0023 0.0167 -0.0019 311. (0.03168) BD*( 1) C 2 - N 3 ( 62.02%) 0.7875* C 2 s( 33.69%)p 1.97( 66.21%)d 0.00( 0.10%) 0.0000 0.5801 -0.0198 0.0044 0.0009 -0.7106 0.0159 0.0050 0.0028 -0.3859 0.0204 0.0047 -0.0008 0.0868 -0.0029 -0.0002 0.0006 0.0219 -0.0071 -0.0045 0.0007 -0.0013 0.0018 0.0155 -0.0036 -0.0105 0.0101 ( 37.98%) -0.6163* N 3 s( 38.16%)p 1.62( 61.67%)d 0.00( 0.17%) 0.0000 0.6176 0.0142 0.0007 -0.0001 0.6521 -0.0116 -0.0077 0.0003 0.4358 0.0017 -0.0023 0.0024 -0.0357 0.0016 0.0002 -0.0004 0.0313 0.0033 -0.0047 -0.0003 -0.0040 0.0001 0.0101 0.0029 -0.0245 -0.0002 312. (0.34316) BD*( 2) C 2 - N 3 ( 72.55%) 0.8517* C 2 s( 0.03%)p99.99( 99.79%)d 6.65( 0.19%) -0.0000 -0.0167 0.0010 0.0005 -0.0001 0.0324 -0.0019 -0.0003 -0.0005 0.1375 0.0017 0.0018 0.0022 0.9885 0.0134 0.0194 0.0136 -0.0053 -0.0009 -0.0363 -0.0068 -0.0203 -0.0041 0.0015 0.0004 0.0057 0.0008 ( 27.45%) -0.5239* N 3 s( 0.01%)p99.99( 99.90%)d 6.07( 0.09%) 0.0000 -0.0118 -0.0004 0.0002 0.0000 -0.0056 0.0016 0.0001 -0.0001 0.1068 0.0017 -0.0003 0.0000 0.9937 -0.0009 0.0126 0.0008 0.0016 0.0004 0.0270 -0.0016 0.0103 0.0005 -0.0019 0.0002 -0.0027 0.0001 313. (0.02772) BD*( 1) C 2 - O 16 ( 66.96%) 0.8183* C 2 s( 27.45%)p 2.64( 72.42%)d 0.00( 0.12%) -0.0000 0.5236 -0.0202 -0.0033 -0.0018 -0.0441 0.0051 -0.0019 0.0063 0.8420 -0.0406 -0.0101 -0.0056 -0.1068 0.0055 0.0015 0.0006 -0.0069 0.0022 0.0009 -0.0004 -0.0071 0.0012 -0.0293 0.0054 -0.0158 0.0017 ( 33.04%) -0.5748* O 16 s( 36.04%)p 1.77( 63.61%)d 0.01( 0.36%) 0.0000 0.6003 -0.0054 -0.0039 -0.0001 0.0549 -0.0025 -0.0042 -0.0016 -0.7888 0.0099 0.0032 0.0021 0.1034 -0.0010 -0.0001 -0.0003 -0.0193 -0.0011 0.0021 0.0002 -0.0131 -0.0006 -0.0444 -0.0030 -0.0322 -0.0010 314. (0.03786) BD*( 1) N 3 - C 4 ( 35.56%) 0.5963* N 3 s( 37.36%)p 1.67( 62.56%)d 0.00( 0.07%) 0.0001 -0.6113 0.0022 0.0011 -0.0004 0.7491 0.0032 -0.0113 0.0004 -0.2524 -0.0104 0.0009 0.0005 0.0241 0.0018 -0.0004 -0.0001 0.0121 0.0018 -0.0015 -0.0002 0.0031 -0.0009 -0.0118 -0.0029 0.0200 -0.0013 ( 64.44%) -0.8027* C 4 s( 24.41%)p 3.09( 75.50%)d 0.00( 0.09%) 0.0001 -0.4938 0.0166 -0.0064 -0.0005 -0.8473 0.0197 0.0044 0.0049 0.1894 -0.0126 -0.0018 -0.0011 -0.0260 0.0030 0.0000 -0.0000 0.0026 0.0114 0.0001 -0.0016 0.0005 0.0004 -0.0068 -0.0212 0.0080 0.0125 315. (0.01451) BD*( 1) N 3 - H 15 ( 28.38%) 0.5327* N 3 s( 24.33%)p 3.11( 75.56%)d 0.00( 0.10%) -0.0004 0.4931 -0.0124 0.0010 -0.0004 0.1112 0.0059 -0.0002 -0.0017 -0.8565 -0.0014 0.0000 0.0015 0.0985 -0.0019 0.0008 -0.0000 -0.0110 -0.0016 0.0019 -0.0000 -0.0059 -0.0004 -0.0186 -0.0068 -0.0214 0.0019 ( 71.62%) -0.8463* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0039 0.0008 -0.0032 0.0209 -0.0023 316. (0.02122) BD*( 1) C 4 - C 5 ( 48.28%) 0.6948* C 4 s( 36.87%)p 1.71( 63.07%)d 0.00( 0.07%) 0.0001 -0.6072 -0.0024 0.0024 0.0005 0.4913 0.0186 -0.0042 -0.0011 0.6211 -0.0092 -0.0060 -0.0009 0.0552 -0.0007 -0.0006 0.0002 -0.0042 -0.0154 -0.0013 -0.0011 -0.0017 -0.0011 0.0076 0.0048 0.0182 0.0032 ( 51.72%) -0.7192* C 5 s( 34.37%)p 1.91( 65.49%)d 0.00( 0.14%) -0.0001 -0.5862 0.0087 0.0004 -0.0012 -0.5484 0.0298 0.0070 0.0013 -0.5911 -0.0078 0.0110 -0.0027 -0.0597 0.0005 0.0009 -0.0002 -0.0187 -0.0113 -0.0033 -0.0002 -0.0042 -0.0000 0.0054 0.0011 0.0293 -0.0038 317. (0.02340) BD*( 1) C 4 - C 9 ( 48.12%) 0.6937* C 4 s( 38.59%)p 1.59( 61.36%)d 0.00( 0.05%) 0.0000 -0.6212 -0.0047 0.0020 -0.0001 0.1934 0.0134 -0.0013 -0.0010 -0.7583 0.0020 0.0083 0.0012 -0.0312 0.0015 0.0003 -0.0002 -0.0008 0.0068 -0.0006 0.0010 -0.0020 -0.0010 0.0038 0.0139 0.0149 0.0033 ( 51.88%) -0.7203* C 9 s( 33.92%)p 1.94( 65.94%)d 0.00( 0.14%) -0.0001 -0.5824 0.0095 -0.0009 -0.0013 -0.3010 0.0304 0.0029 0.0023 0.7519 -0.0000 -0.0122 0.0017 0.0481 0.0016 -0.0007 0.0002 0.0110 0.0071 -0.0002 0.0010 -0.0045 0.0005 0.0188 0.0068 0.0277 -0.0046 318. (0.40972) BD*( 2) C 4 - C 9 ( 46.22%) 0.6799* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0001 -0.0013 0.0016 0.0004 0.0006 0.0432 0.0030 -0.0014 -0.0002 0.0531 0.0026 -0.0007 -0.0001 -0.9974 -0.0141 -0.0123 -0.0071 0.0011 -0.0002 0.0019 0.0043 -0.0030 -0.0089 -0.0004 -0.0007 -0.0013 -0.0008 ( 53.78%) -0.7333* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0032 0.0015 0.0007 0.0002 0.0414 -0.0012 -0.0023 -0.0010 0.0779 0.0010 0.0011 0.0007 -0.9957 -0.0081 -0.0163 -0.0042 0.0001 -0.0008 0.0011 0.0012 0.0199 0.0042 0.0021 0.0001 0.0020 0.0009 319. (0.01394) BD*( 1) C 5 - C 6 ( 48.95%) 0.6996* C 5 s( 36.85%)p 1.71( 63.05%)d 0.00( 0.10%) 0.0001 -0.6068 0.0174 -0.0004 0.0002 0.7825 -0.0199 -0.0104 0.0010 -0.1263 -0.0345 0.0062 -0.0018 0.0234 -0.0027 -0.0001 -0.0000 0.0135 0.0023 -0.0011 -0.0003 -0.0014 0.0010 -0.0097 -0.0114 0.0245 -0.0021 ( 51.05%) -0.7145* C 6 s( 35.06%)p 1.85( 64.82%)d 0.00( 0.12%) -0.0001 -0.5920 0.0143 -0.0006 -0.0001 -0.7843 0.0101 0.0121 -0.0013 0.1741 -0.0446 0.0017 -0.0021 -0.0200 -0.0025 0.0006 -0.0002 0.0016 0.0056 -0.0025 0.0003 -0.0016 0.0013 -0.0191 -0.0093 0.0264 -0.0045 320. (0.30543) BD*( 2) C 5 - C 6 ( 48.39%) 0.6956* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0008 -0.0003 0.0000 0.0001 0.0404 -0.0003 0.0012 -0.0003 0.0623 0.0016 0.0011 0.0001 -0.9968 -0.0159 -0.0178 -0.0032 0.0005 -0.0005 0.0048 0.0091 -0.0137 -0.0016 -0.0014 -0.0003 -0.0015 0.0006 ( 51.61%) -0.7184* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 -0.0000 0.0003 0.0000 0.0394 0.0003 0.0005 0.0001 0.0608 0.0005 0.0009 0.0000 -0.9970 -0.0102 -0.0152 -0.0020 0.0015 0.0003 -0.0168 -0.0058 -0.0093 0.0010 0.0000 0.0003 -0.0022 -0.0002 321. (0.01335) BD*( 1) C 5 - H 14 ( 39.24%) 0.6264* C 5 s( 28.63%)p 2.49( 71.33%)d 0.00( 0.05%) -0.0004 0.5346 0.0213 -0.0002 -0.0009 0.2882 0.0242 -0.0024 -0.0003 -0.7926 -0.0024 -0.0024 0.0042 -0.0375 0.0015 -0.0004 0.0003 -0.0084 -0.0079 0.0006 -0.0010 0.0012 0.0007 -0.0062 -0.0100 -0.0131 -0.0016 ( 60.76%) -0.7795* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0010 0.0008 -0.0061 0.0207 0.0013 322. (0.01508) BD*( 1) C 6 - C 7 ( 49.69%) 0.7049* C 6 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) -0.0001 -0.5975 0.0116 0.0011 0.0003 0.2863 -0.0441 -0.0000 -0.0013 -0.7460 0.0015 0.0120 -0.0003 -0.0338 -0.0016 0.0007 -0.0000 0.0059 0.0074 -0.0007 0.0010 -0.0036 0.0004 0.0177 0.0066 0.0252 -0.0043 ( 50.31%) -0.7093* C 7 s( 35.33%)p 1.83( 64.56%)d 0.00( 0.12%) -0.0001 -0.5942 0.0120 0.0004 -0.0002 -0.2400 -0.0331 0.0076 -0.0013 0.7644 -0.0295 -0.0097 -0.0007 0.0399 -0.0031 -0.0003 -0.0001 0.0157 0.0049 -0.0004 0.0010 -0.0028 0.0001 0.0111 0.0090 0.0256 -0.0048 323. (0.01272) BD*( 1) C 6 - H 13 ( 38.45%) 0.6201* C 6 s( 29.10%)p 2.44( 70.86%)d 0.00( 0.04%) -0.0004 0.5390 0.0208 0.0003 0.0001 -0.5457 -0.0089 -0.0025 0.0010 -0.6377 -0.0166 -0.0026 0.0009 -0.0608 -0.0014 -0.0002 0.0001 0.0168 0.0090 0.0014 0.0007 0.0016 0.0008 -0.0027 -0.0018 -0.0077 -0.0033 ( 61.55%) -0.7845* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0133 0.0155 0.0015 324. (0.01512) BD*( 1) C 7 - C 8 ( 50.21%) 0.7086* C 7 s( 35.44%)p 1.82( 64.45%)d 0.00( 0.12%) 0.0000 0.5952 -0.0121 -0.0000 0.0003 0.5062 0.0196 -0.0104 0.0009 0.6186 -0.0401 -0.0063 -0.0012 0.0590 -0.0018 -0.0008 -0.0000 0.0189 0.0097 0.0031 0.0002 0.0035 0.0000 0.0028 -0.0028 -0.0253 0.0046 ( 49.79%) -0.7056* C 8 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5986 -0.0131 -0.0004 -0.0005 -0.5378 0.0414 0.0044 0.0014 -0.5876 -0.0138 0.0112 -0.0005 -0.0617 0.0006 0.0009 -0.0000 0.0166 0.0099 0.0023 0.0005 0.0042 -0.0001 -0.0088 0.0002 -0.0245 0.0040 325. (0.29152) BD*( 2) C 7 - C 8 ( 50.82%) 0.7129* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0004 0.0001 0.0002 0.0001 -0.0386 -0.0005 -0.0004 -0.0001 -0.0639 -0.0009 -0.0009 -0.0002 0.9968 0.0132 0.0142 0.0035 -0.0014 -0.0003 0.0217 0.0014 0.0017 0.0041 -0.0008 0.0002 0.0016 0.0006 ( 49.18%) -0.7013* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0013 0.0003 0.0008 0.0002 -0.0389 -0.0003 -0.0004 -0.0001 -0.0676 -0.0010 -0.0010 -0.0002 0.9965 0.0134 0.0132 0.0032 0.0005 0.0004 0.0025 -0.0038 -0.0205 -0.0024 -0.0016 0.0001 -0.0023 -0.0005 326. (0.01286) BD*( 1) C 7 - H 12 ( 38.52%) 0.6207* C 7 s( 29.11%)p 2.43( 70.85%)d 0.00( 0.05%) -0.0004 0.5392 0.0195 0.0004 -0.0005 -0.8258 -0.0178 -0.0038 0.0013 0.1601 0.0034 0.0008 -0.0002 -0.0219 -0.0005 -0.0001 0.0000 -0.0064 -0.0035 0.0006 0.0004 -0.0004 -0.0003 0.0159 0.0087 -0.0076 -0.0037 ( 61.48%) -0.7841* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0010 0.0203 -0.0039 0.0005 327. (0.01476) BD*( 1) C 8 - C 9 ( 51.01%) 0.7142* C 8 s( 35.14%)p 1.84( 64.74%)d 0.00( 0.12%) 0.0001 0.5926 -0.0120 -0.0004 0.0005 0.7933 -0.0238 -0.0108 0.0003 -0.1245 -0.0375 0.0060 -0.0017 0.0217 -0.0034 -0.0001 0.0000 -0.0124 -0.0018 0.0016 -0.0002 0.0015 -0.0013 0.0152 0.0105 -0.0266 0.0049 ( 48.99%) -0.6999* C 9 s( 36.27%)p 1.75( 63.64%)d 0.00( 0.10%) -0.0001 0.6020 -0.0172 -0.0001 -0.0005 -0.7810 0.0084 0.0110 -0.0005 0.1554 -0.0400 0.0024 -0.0009 -0.0223 -0.0025 0.0004 -0.0004 0.0017 -0.0050 0.0022 0.0001 0.0017 -0.0012 0.0168 0.0094 -0.0237 0.0032 328. (0.01274) BD*( 1) C 8 - H 11 ( 38.56%) 0.6210* C 8 s( 28.88%)p 2.46( 71.07%)d 0.00( 0.05%) 0.0004 -0.5371 -0.0205 -0.0004 -0.0000 0.2766 0.0026 0.0016 -0.0005 -0.7950 -0.0178 -0.0032 0.0013 -0.0424 -0.0011 -0.0002 0.0001 0.0103 0.0056 0.0006 0.0004 -0.0016 -0.0007 0.0135 0.0074 0.0080 0.0032 ( 61.44%) -0.7838* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0066 0.0193 0.0011 329. (0.01306) BD*( 1) C 9 - H 10 ( 38.22%) 0.6182* C 9 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) 0.0003 -0.5443 -0.0213 0.0007 0.0007 -0.5437 -0.0140 0.0023 0.0027 -0.6341 -0.0002 -0.0027 0.0018 -0.0704 -0.0012 -0.0013 -0.0001 -0.0139 -0.0100 -0.0025 -0.0002 -0.0023 -0.0005 -0.0008 0.0022 0.0129 0.0007 ( 61.78%) -0.7860* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0006 0.0130 0.0155 0.0012 330. (0.00579) BD*( 1) O 16 - H 17 ( 23.85%) 0.4884* O 16 s( 22.10%)p 3.51( 77.53%)d 0.02( 0.36%) 0.0002 -0.4701 -0.0030 -0.0031 0.0003 -0.7805 -0.0028 0.0026 0.0026 -0.4004 0.0252 -0.0057 0.0001 0.0723 -0.0027 0.0005 0.0000 -0.0075 -0.0041 0.0032 0.0006 0.0001 -0.0001 -0.0515 -0.0013 0.0300 -0.0003 ( 76.15%) -0.8726* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0016 0.0218 0.0067 -0.0014 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 92.7 153.3 92.5 154.6 1.3 -- -- -- 2. BD ( 1) C 1 - H 18 147.0 19.8 147.5 22.0 1.3 -- -- -- 3. BD ( 1) C 1 - H 19 39.6 35.2 39.5 37.3 1.3 -- -- -- 4. BD ( 1) C 1 - H 20 83.5 265.3 83.5 263.8 1.5 -- -- -- 5. BD ( 1) C 2 - N 3 85.5 211.3 83.8 207.8 3.9 92.6 34.6 3.9 6. BD ( 2) C 2 - N 3 85.5 211.3 172.0 258.3 89.0 173.9 272.1 88.5 8. BD ( 1) N 3 - C 4 91.7 164.5 91.9 160.6 3.9 88.4 348.0 3.5 11. BD ( 1) C 4 - C 9 87.1 108.6 87.8 105.3 3.4 93.6 289.7 1.3 12. BD ( 2) C 4 - C 9 87.1 108.6 176.1 50.9 90.8 5.0 245.4 89.3 13. BD ( 1) C 5 - C 6 91.6 169.1 -- -- -- 88.4 350.4 1.3 14. BD ( 2) C 5 - C 6 91.6 169.1 175.7 57.8 90.0 4.1 237.1 90.0 15. BD ( 1) C 5 - H 14 92.7 289.2 92.4 291.3 2.2 -- -- -- 16. BD ( 1) C 6 - C 7 87.4 109.2 -- -- -- 92.7 290.2 1.1 18. BD ( 1) C 7 - C 8 85.7 49.1 85.8 47.9 1.2 94.5 230.3 1.2 19. BD ( 2) C 7 - C 8 85.7 49.1 4.3 239.0 89.9 4.5 240.4 89.9 21. BD ( 1) C 8 - C 9 88.5 350.0 88.7 348.3 1.7 91.8 171.3 1.4 23. BD ( 1) C 9 - H 10 85.3 50.2 85.0 49.0 1.2 -- -- -- 35. LP ( 1) O 16 -- -- 93.0 144.5 -- -- -- -- 36. LP ( 2) O 16 -- -- 172.4 258.5 -- -- -- -- 312. BD*( 2) C 2 - N 3 85.5 211.3 172.0 258.3 89.0 173.9 272.1 88.5 318. BD*( 2) C 4 - C 9 87.1 108.6 176.1 50.9 90.8 5.0 245.4 89.3 320. BD*( 2) C 5 - C 6 91.6 169.1 175.7 57.8 90.0 4.1 237.1 90.0 325. BD*( 2) C 7 - C 8 85.7 49.1 4.3 239.0 89.9 4.5 240.4 89.9 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 / 81. RY*( 1) N 3 1.47 1.84 0.047 1. BD ( 1) C 1 - C 2 /311. BD*( 1) C 2 - N 3 1.98 1.21 0.044 1. BD ( 1) C 1 - C 2 /314. BD*( 1) N 3 - C 4 5.03 1.07 0.066 2. BD ( 1) C 1 - H 18 / 59. RY*( 1) C 2 0.55 1.76 0.028 2. BD ( 1) C 1 - H 18 /311. BD*( 1) C 2 - N 3 2.51 1.04 0.046 2. BD ( 1) C 1 - H 18 /312. BD*( 2) C 2 - N 3 5.47 0.47 0.049 3. BD ( 1) C 1 - H 19 / 59. RY*( 1) C 2 0.57 1.76 0.028 3. BD ( 1) C 1 - H 19 /311. BD*( 1) C 2 - N 3 2.07 1.04 0.041 3. BD ( 1) C 1 - H 19 /312. BD*( 2) C 2 - N 3 6.28 0.47 0.053 4. BD ( 1) C 1 - H 20 / 59. RY*( 1) C 2 0.69 1.77 0.031 4. BD ( 1) C 1 - H 20 /311. BD*( 1) C 2 - N 3 0.61 1.05 0.023 4. BD ( 1) C 1 - H 20 /313. BD*( 1) C 2 - O 16 6.23 0.90 0.067 5. BD ( 1) C 2 - N 3 / 37. RY*( 1) C 1 0.56 1.75 0.028 5. BD ( 1) C 2 - N 3 / 60. RY*( 2) C 2 0.64 2.39 0.035 5. BD ( 1) C 2 - N 3 /103. RY*( 1) C 4 2.17 2.25 0.062 5. BD ( 1) C 2 - N 3 /104. RY*( 2) C 4 0.63 2.35 0.034 5. BD ( 1) C 2 - N 3 /307. BD*( 1) C 1 - C 2 1.17 1.31 0.035 5. BD ( 1) C 2 - N 3 /314. BD*( 1) N 3 - C 4 2.35 1.31 0.050 5. BD ( 1) C 2 - N 3 /315. BD*( 1) N 3 - H 15 0.55 1.30 0.024 5. BD ( 1) C 2 - N 3 /316. BD*( 1) C 4 - C 5 0.66 1.51 0.028 5. BD ( 1) C 2 - N 3 /330. BD*( 1) O 16 - H 17 1.52 1.30 0.040 6. BD ( 2) C 2 - N 3 /105. RY*( 3) C 4 2.00 1.62 0.051 6. BD ( 2) C 2 - N 3 /261. RY*( 2) H 15 0.57 2.29 0.033 6. BD ( 2) C 2 - N 3 /265. RY*( 1) O 16 0.76 0.94 0.024 6. BD ( 2) C 2 - N 3 /308. BD*( 1) C 1 - H 18 1.45 0.78 0.030 6. BD ( 2) C 2 - N 3 /309. BD*( 1) C 1 - H 19 1.54 0.78 0.031 6. BD ( 2) C 2 - N 3 /312. BD*( 2) C 2 - N 3 0.70 0.34 0.015 6. BD ( 2) C 2 - N 3 /318. BD*( 2) C 4 - C 9 8.96 0.44 0.062 7. BD ( 1) C 2 - O 16 / 59. RY*( 1) C 2 0.67 2.26 0.035 7. BD ( 1) C 2 - O 16 / 81. RY*( 1) N 3 0.61 2.17 0.032 7. BD ( 1) C 2 - O 16 /289. RY*( 3) H 17 0.67 2.79 0.039 7. BD ( 1) C 2 - O 16 /307. BD*( 1) C 1 - C 2 0.51 1.40 0.024 7. BD ( 1) C 2 - O 16 /315. BD*( 1) N 3 - H 15 1.91 1.39 0.046 8. BD ( 1) N 3 - C 4 / 59. RY*( 1) C 2 0.79 2.04 0.036 8. BD ( 1) N 3 - C 4 / 60. RY*( 2) C 2 0.78 2.25 0.037 8. BD ( 1) N 3 - C 4 /125. RY*( 1) C 5 1.00 2.14 0.041 8. BD ( 1) N 3 - C 4 /213. RY*( 1) C 9 0.55 2.13 0.031 8. BD ( 1) N 3 - C 4 /307. BD*( 1) C 1 - C 2 2.34 1.17 0.047 8. BD ( 1) N 3 - C 4 /311. BD*( 1) C 2 - N 3 2.25 1.31 0.049 8. BD ( 1) N 3 - C 4 /316. BD*( 1) C 4 - C 5 0.66 1.38 0.027 8. BD ( 1) N 3 - C 4 /317. BD*( 1) C 4 - C 9 0.96 1.38 0.033 8. BD ( 1) N 3 - C 4 /319. BD*( 1) C 5 - C 6 1.36 1.41 0.039 8. BD ( 1) N 3 - C 4 /327. BD*( 1) C 8 - C 9 1.08 1.41 0.035 9. BD ( 1) N 3 - H 15 / 59. RY*( 1) C 2 1.08 1.92 0.041 9. BD ( 1) N 3 - H 15 / 60. RY*( 2) C 2 1.41 2.13 0.049 9. BD ( 1) N 3 - H 15 / 62. RY*( 4) C 2 0.51 2.53 0.032 9. BD ( 1) N 3 - H 15 /103. RY*( 1) C 4 2.05 1.99 0.057 9. BD ( 1) N 3 - H 15 /311. BD*( 1) C 2 - N 3 0.56 1.19 0.023 9. BD ( 1) N 3 - H 15 /313. BD*( 1) C 2 - O 16 6.67 1.05 0.075 9. BD ( 1) N 3 - H 15 /317. BD*( 1) C 4 - C 9 3.23 1.26 0.057 10. BD ( 1) C 4 - C 5 / 81. RY*( 1) N 3 1.20 1.83 0.042 10. BD ( 1) C 4 - C 5 /147. RY*( 1) C 6 1.72 2.00 0.053 10. BD ( 1) C 4 - C 5 /148. RY*( 2) C 6 1.42 2.02 0.048 10. BD ( 1) C 4 - C 5 /213. RY*( 1) C 9 1.20 2.02 0.044 10. BD ( 1) C 4 - C 5 /214. RY*( 2) C 9 0.68 2.05 0.033 10. BD ( 1) C 4 - C 5 /311. BD*( 1) C 2 - N 3 3.35 1.20 0.057 10. BD ( 1) C 4 - C 5 /314. BD*( 1) N 3 - C 4 0.69 1.05 0.024 10. BD ( 1) C 4 - C 5 /317. BD*( 1) C 4 - C 9 4.88 1.27 0.070 10. BD ( 1) C 4 - C 5 /319. BD*( 1) C 5 - C 6 2.79 1.29 0.054 10. BD ( 1) C 4 - C 5 /321. BD*( 1) C 5 - H 14 0.92 1.13 0.029 10. BD ( 1) C 4 - C 5 /323. BD*( 1) C 6 - H 13 2.01 1.17 0.043 10. BD ( 1) C 4 - C 5 /329. BD*( 1) C 9 - H 10 2.22 1.16 0.045 11. BD ( 1) C 4 - C 9 / 81. RY*( 1) N 3 0.81 1.83 0.034 11. BD ( 1) C 4 - C 9 /125. RY*( 1) C 5 1.16 2.02 0.043 11. BD ( 1) C 4 - C 9 /126. RY*( 2) C 5 0.58 1.98 0.030 11. BD ( 1) C 4 - C 9 /191. RY*( 1) C 8 1.70 1.99 0.052 11. BD ( 1) C 4 - C 9 /192. RY*( 2) C 8 1.31 2.06 0.047 11. BD ( 1) C 4 - C 9 /314. BD*( 1) N 3 - C 4 0.92 1.06 0.028 11. BD ( 1) C 4 - C 9 /315. BD*( 1) N 3 - H 15 1.60 1.05 0.037 11. BD ( 1) C 4 - C 9 /316. BD*( 1) C 4 - C 5 5.07 1.26 0.072 11. BD ( 1) C 4 - C 9 /321. BD*( 1) C 5 - H 14 2.00 1.14 0.043 11. BD ( 1) C 4 - C 9 /327. BD*( 1) C 8 - C 9 2.67 1.30 0.053 11. BD ( 1) C 4 - C 9 /328. BD*( 1) C 8 - H 11 1.94 1.17 0.043 11. BD ( 1) C 4 - C 9 /329. BD*( 1) C 9 - H 10 1.13 1.16 0.033 12. BD ( 2) C 4 - C 9 / 82. RY*( 2) N 3 1.13 1.09 0.034 12. BD ( 2) C 4 - C 9 /128. RY*( 4) C 5 1.38 0.85 0.033 12. BD ( 2) C 4 - C 9 /194. RY*( 4) C 8 0.93 0.81 0.027 12. BD ( 2) C 4 - C 9 /312. BD*( 2) C 2 - N 3 15.04 0.18 0.047 12. BD ( 2) C 4 - C 9 /320. BD*( 2) C 5 - C 6 18.35 0.30 0.067 12. BD ( 2) C 4 - C 9 /325. BD*( 2) C 7 - C 8 16.49 0.31 0.065 13. BD ( 1) C 5 - C 6 /104. RY*( 2) C 4 2.22 2.08 0.061 13. BD ( 1) C 5 - C 6 /169. RY*( 1) C 7 1.33 2.00 0.046 13. BD ( 1) C 5 - C 6 /170. RY*( 2) C 7 1.28 2.09 0.046 13. BD ( 1) C 5 - C 6 /314. BD*( 1) N 3 - C 4 4.35 1.04 0.060 13. BD ( 1) C 5 - C 6 /316. BD*( 1) C 4 - C 5 3.25 1.25 0.057 13. BD ( 1) C 5 - C 6 /321. BD*( 1) C 5 - H 14 1.30 1.12 0.034 13. BD ( 1) C 5 - C 6 /322. BD*( 1) C 6 - C 7 2.50 1.28 0.051 13. BD ( 1) C 5 - C 6 /323. BD*( 1) C 6 - H 13 0.91 1.16 0.029 13. BD ( 1) C 5 - C 6 /326. BD*( 1) C 7 - H 12 2.20 1.16 0.045 14. BD ( 2) C 5 - C 6 /173. RY*( 5) C 7 0.90 0.79 0.026 14. BD ( 2) C 5 - C 6 /318. BD*( 2) C 4 - C 9 21.43 0.27 0.069 14. BD ( 2) C 5 - C 6 /325. BD*( 2) C 7 - C 8 18.62 0.30 0.067 15. BD ( 1) C 5 - H 14 /103. RY*( 1) C 4 0.74 1.80 0.033 15. BD ( 1) C 5 - H 14 /104. RY*( 2) C 4 0.83 1.90 0.036 15. BD ( 1) C 5 - H 14 /106. RY*( 4) C 4 0.89 3.41 0.049 15. BD ( 1) C 5 - H 14 /147. RY*( 1) C 6 1.40 1.81 0.045 15. BD ( 1) C 5 - H 14 /314. BD*( 1) N 3 - C 4 1.12 0.87 0.028 15. BD ( 1) C 5 - H 14 /317. BD*( 1) C 4 - C 9 4.39 1.08 0.061 15. BD ( 1) C 5 - H 14 /319. BD*( 1) C 5 - C 6 0.95 1.11 0.029 15. BD ( 1) C 5 - H 14 /322. BD*( 1) C 6 - C 7 3.39 1.11 0.055 16. BD ( 1) C 6 - C 7 /125. RY*( 1) C 5 0.86 2.00 0.037 16. BD ( 1) C 6 - C 7 /126. RY*( 2) C 5 1.76 1.96 0.053 16. BD ( 1) C 6 - C 7 /191. RY*( 1) C 8 1.23 1.96 0.044 16. BD ( 1) C 6 - C 7 /192. RY*( 2) C 8 1.50 2.03 0.049 16. BD ( 1) C 6 - C 7 /319. BD*( 1) C 5 - C 6 2.64 1.27 0.052 16. BD ( 1) C 6 - C 7 /321. BD*( 1) C 5 - H 14 2.76 1.11 0.049 16. BD ( 1) C 6 - C 7 /323. BD*( 1) C 6 - H 13 1.00 1.14 0.030 16. BD ( 1) C 6 - C 7 /324. BD*( 1) C 7 - C 8 2.40 1.27 0.049 16. BD ( 1) C 6 - C 7 /326. BD*( 1) C 7 - H 12 0.88 1.15 0.028 16. BD ( 1) C 6 - C 7 /328. BD*( 1) C 8 - H 11 2.37 1.15 0.047 17. BD ( 1) C 6 - H 13 /125. RY*( 1) C 5 1.54 1.81 0.047 17. BD ( 1) C 6 - H 13 /169. RY*( 1) C 7 1.45 1.80 0.046 17. BD ( 1) C 6 - H 13 /316. BD*( 1) C 4 - C 5 4.02 1.05 0.058 17. BD ( 1) C 6 - H 13 /319. BD*( 1) C 5 - C 6 0.64 1.08 0.024 17. BD ( 1) C 6 - H 13 /321. BD*( 1) C 5 - H 14 0.53 0.92 0.020 17. BD ( 1) C 6 - H 13 /322. BD*( 1) C 6 - C 7 0.65 1.08 0.024 17. BD ( 1) C 6 - H 13 /324. BD*( 1) C 7 - C 8 3.62 1.09 0.056 17. BD ( 1) C 6 - H 13 /326. BD*( 1) C 7 - H 12 0.52 0.96 0.020 18. BD ( 1) C 7 - C 8 /147. RY*( 1) C 6 1.20 1.98 0.044 18. BD ( 1) C 7 - C 8 /148. RY*( 2) C 6 1.48 2.00 0.049 18. BD ( 1) C 7 - C 8 /213. RY*( 1) C 9 1.04 1.99 0.041 18. BD ( 1) C 7 - C 8 /214. RY*( 2) C 9 1.67 2.03 0.052 18. BD ( 1) C 7 - C 8 /322. BD*( 1) C 6 - C 7 2.41 1.27 0.050 18. BD ( 1) C 7 - C 8 /323. BD*( 1) C 6 - H 13 2.41 1.15 0.047 18. BD ( 1) C 7 - C 8 /326. BD*( 1) C 7 - H 12 0.90 1.15 0.029 18. BD ( 1) C 7 - C 8 /327. BD*( 1) C 8 - C 9 2.49 1.27 0.050 18. BD ( 1) C 7 - C 8 /328. BD*( 1) C 8 - H 11 0.99 1.15 0.030 18. BD ( 1) C 7 - C 8 /329. BD*( 1) C 9 - H 10 2.42 1.14 0.047 19. BD ( 2) C 7 - C 8 /149. RY*( 3) C 6 0.59 0.86 0.022 19. BD ( 2) C 7 - C 8 /318. BD*( 2) C 4 - C 9 24.66 0.25 0.071 19. BD ( 2) C 7 - C 8 /320. BD*( 2) C 5 - C 6 20.59 0.27 0.068 20. BD ( 1) C 7 - H 12 /147. RY*( 1) C 6 1.50 1.79 0.046 20. BD ( 1) C 7 - H 12 /191. RY*( 1) C 8 1.51 1.77 0.046 20. BD ( 1) C 7 - H 12 /319. BD*( 1) C 5 - C 6 3.86 1.08 0.058 20. BD ( 1) C 7 - H 12 /322. BD*( 1) C 6 - C 7 0.58 1.08 0.022 20. BD ( 1) C 7 - H 12 /323. BD*( 1) C 6 - H 13 0.53 0.95 0.020 20. BD ( 1) C 7 - H 12 /324. BD*( 1) C 7 - C 8 0.61 1.08 0.023 20. BD ( 1) C 7 - H 12 /327. BD*( 1) C 8 - C 9 3.98 1.08 0.059 20. BD ( 1) C 7 - H 12 /328. BD*( 1) C 8 - H 11 0.55 0.95 0.021 21. BD ( 1) C 8 - C 9 /103. RY*( 1) C 4 2.09 1.97 0.058 21. BD ( 1) C 8 - C 9 /169. RY*( 1) C 7 1.31 1.99 0.046 21. BD ( 1) C 8 - C 9 /170. RY*( 2) C 7 1.29 2.08 0.047 21. BD ( 1) C 8 - C 9 /314. BD*( 1) N 3 - C 4 5.71 1.03 0.069 21. BD ( 1) C 8 - C 9 /317. BD*( 1) C 4 - C 9 3.30 1.25 0.057 21. BD ( 1) C 8 - C 9 /324. BD*( 1) C 7 - C 8 2.50 1.28 0.051 21. BD ( 1) C 8 - C 9 /326. BD*( 1) C 7 - H 12 2.16 1.16 0.045 21. BD ( 1) C 8 - C 9 /328. BD*( 1) C 8 - H 11 0.82 1.15 0.028 21. BD ( 1) C 8 - C 9 /329. BD*( 1) C 9 - H 10 1.25 1.14 0.034 22. BD ( 1) C 8 - H 11 /169. RY*( 1) C 7 1.44 1.80 0.046 22. BD ( 1) C 8 - H 11 /213. RY*( 1) C 9 1.57 1.80 0.048 22. BD ( 1) C 8 - H 11 /317. BD*( 1) C 4 - C 9 4.01 1.05 0.058 22. BD ( 1) C 8 - H 11 /322. BD*( 1) C 6 - C 7 3.73 1.08 0.057 22. BD ( 1) C 8 - H 11 /324. BD*( 1) C 7 - C 8 0.63 1.08 0.023 22. BD ( 1) C 8 - H 11 /326. BD*( 1) C 7 - H 12 0.54 0.96 0.020 22. BD ( 1) C 8 - H 11 /327. BD*( 1) C 8 - C 9 0.57 1.08 0.022 22. BD ( 1) C 8 - H 11 /329. BD*( 1) C 9 - H 10 0.56 0.95 0.021 23. BD ( 1) C 9 - H 10 /104. RY*( 2) C 4 1.51 1.90 0.048 23. BD ( 1) C 9 - H 10 /106. RY*( 4) C 4 0.64 3.41 0.042 23. BD ( 1) C 9 - H 10 /191. RY*( 1) C 8 1.25 1.79 0.043 23. BD ( 1) C 9 - H 10 /195. RY*( 5) C 8 0.50 2.42 0.031 23. BD ( 1) C 9 - H 10 /314. BD*( 1) N 3 - C 4 0.69 0.86 0.022 23. BD ( 1) C 9 - H 10 /316. BD*( 1) C 4 - C 5 4.15 1.07 0.059 23. BD ( 1) C 9 - H 10 /317. BD*( 1) C 4 - C 9 0.62 1.07 0.023 23. BD ( 1) C 9 - H 10 /324. BD*( 1) C 7 - C 8 3.56 1.10 0.056 23. BD ( 1) C 9 - H 10 /327. BD*( 1) C 8 - C 9 1.07 1.10 0.031 23. BD ( 1) C 9 - H 10 /328. BD*( 1) C 8 - H 11 0.53 0.98 0.020 24. BD ( 1) O 16 - H 17 / 59. RY*( 1) C 2 3.88 2.02 0.079 24. BD ( 1) O 16 - H 17 /311. BD*( 1) C 2 - N 3 5.31 1.30 0.075 25. CR ( 1) C 1 / 59. RY*( 1) C 2 1.11 11.29 0.100 25. CR ( 1) C 1 /311. BD*( 1) C 2 - N 3 0.51 10.57 0.066 26. CR ( 1) C 2 / 39. RY*( 3) C 1 1.09 10.97 0.098 26. CR ( 1) C 2 /314. BD*( 1) N 3 - C 4 1.72 10.58 0.122 27. CR ( 1) N 3 / 60. RY*( 2) C 2 3.59 15.67 0.212 27. CR ( 1) N 3 /104. RY*( 2) C 4 1.23 15.63 0.124 27. CR ( 1) N 3 /107. RY*( 5) C 4 0.64 15.30 0.089 27. CR ( 1) N 3 /260. RY*( 1) H 15 0.54 15.65 0.082 27. CR ( 1) N 3 /307. BD*( 1) C 1 - C 2 0.51 14.59 0.077 28. CR ( 1) C 4 /126. RY*( 2) C 5 1.60 11.37 0.121 28. CR ( 1) C 4 /214. RY*( 2) C 9 1.42 11.44 0.114 28. CR ( 1) C 4 /311. BD*( 1) C 2 - N 3 1.09 10.58 0.096 28. CR ( 1) C 4 /314. BD*( 1) N 3 - C 4 0.52 10.44 0.066 28. CR ( 1) C 4 /316. BD*( 1) C 4 - C 5 0.81 10.65 0.083 28. CR ( 1) C 4 /317. BD*( 1) C 4 - C 9 0.61 10.65 0.072 28. CR ( 1) C 4 /319. BD*( 1) C 5 - C 6 0.55 10.68 0.069 29. CR ( 1) C 5 /103. RY*( 1) C 4 2.07 11.31 0.137 29. CR ( 1) C 5 /148. RY*( 2) C 6 1.77 11.35 0.126 29. CR ( 1) C 5 /314. BD*( 1) N 3 - C 4 0.57 10.38 0.069 29. CR ( 1) C 5 /317. BD*( 1) C 4 - C 9 0.99 10.59 0.092 29. CR ( 1) C 5 /322. BD*( 1) C 6 - C 7 0.68 10.62 0.076 30. CR ( 1) C 6 /126. RY*( 2) C 5 1.02 11.29 0.096 30. CR ( 1) C 6 /170. RY*( 2) C 7 1.47 11.41 0.116 30. CR ( 1) C 6 /316. BD*( 1) C 4 - C 5 0.74 10.57 0.079 30. CR ( 1) C 6 /324. BD*( 1) C 7 - C 8 0.66 10.61 0.075 31. CR ( 1) C 7 /148. RY*( 2) C 6 1.35 11.33 0.110 31. CR ( 1) C 7 /192. RY*( 2) C 8 1.44 11.36 0.114 31. CR ( 1) C 7 /319. BD*( 1) C 5 - C 6 0.69 10.60 0.077 31. CR ( 1) C 7 /327. BD*( 1) C 8 - C 9 0.72 10.60 0.078 32. CR ( 1) C 8 /170. RY*( 2) C 7 1.52 11.41 0.118 32. CR ( 1) C 8 /214. RY*( 2) C 9 1.25 11.36 0.107 32. CR ( 1) C 8 /317. BD*( 1) C 4 - C 9 0.72 10.58 0.078 32. CR ( 1) C 8 /322. BD*( 1) C 6 - C 7 0.67 10.61 0.075 33. CR ( 1) C 9 /103. RY*( 1) C 4 0.69 11.31 0.079 33. CR ( 1) C 9 /104. RY*( 2) C 4 1.53 11.41 0.118 33. CR ( 1) C 9 /192. RY*( 2) C 8 1.65 11.37 0.122 33. CR ( 1) C 9 /235. RY*( 1) H 10 0.57 11.50 0.072 33. CR ( 1) C 9 /314. BD*( 1) N 3 - C 4 0.90 10.37 0.087 33. CR ( 1) C 9 /316. BD*( 1) C 4 - C 5 0.93 10.58 0.089 33. CR ( 1) C 9 /324. BD*( 1) C 7 - C 8 0.72 10.62 0.078 34. CR ( 1) O 16 / 59. RY*( 1) C 2 2.91 20.22 0.217 34. CR ( 1) O 16 / 60. RY*( 2) C 2 0.82 20.44 0.116 34. CR ( 1) O 16 /288. RY*( 2) H 17 0.52 21.14 0.094 35. LP ( 1) O 16 / 59. RY*( 1) C 2 3.62 1.87 0.074 35. LP ( 1) O 16 / 62. RY*( 4) C 2 0.64 2.49 0.036 35. LP ( 1) O 16 /288. RY*( 2) H 17 0.71 2.78 0.040 35. LP ( 1) O 16 /307. BD*( 1) C 1 - C 2 6.63 1.01 0.073 35. LP ( 1) O 16 /311. BD*( 1) C 2 - N 3 2.22 1.15 0.045 35. LP ( 1) O 16 /329. BD*( 1) C 9 - H 10 0.52 1.11 0.022 36. LP ( 2) O 16 / 61. RY*( 3) C 2 1.09 2.71 0.051 36. LP ( 2) O 16 / 65. RY*( 7) C 2 0.73 2.03 0.036 36. LP ( 2) O 16 /287. RY*( 1) H 17 0.98 2.25 0.044 36. LP ( 2) O 16 /312. BD*( 2) C 2 - N 3 57.97 0.31 0.124 312. BD*( 2) C 2 - N 3 / 61. RY*( 3) C 2 1.36 2.39 0.123 312. BD*( 2) C 2 - N 3 / 65. RY*( 7) C 2 0.51 1.71 0.064 312. BD*( 2) C 2 - N 3 / 84. RY*( 4) N 3 0.92 1.37 0.077 312. BD*( 2) C 2 - N 3 /265. RY*( 1) O 16 0.76 0.60 0.046 312. BD*( 2) C 2 - N 3 /308. BD*( 1) C 1 - H 18 1.18 0.44 0.048 312. BD*( 2) C 2 - N 3 /309. BD*( 1) C 1 - H 19 1.31 0.44 0.051 312. BD*( 2) C 2 - N 3 /318. BD*( 2) C 4 - C 9 12.32 0.10 0.052 318. BD*( 2) C 4 - C 9 / 82. RY*( 2) N 3 0.58 0.80 0.042 318. BD*( 2) C 4 - C 9 /215. RY*( 3) C 9 1.78 0.81 0.075 318. BD*( 2) C 4 - C 9 /320. BD*( 2) C 5 - C 6 158.45 0.02 0.080 318. BD*( 2) C 4 - C 9 /325. BD*( 2) C 7 - C 8 106.06 0.03 0.083 320. BD*( 2) C 5 - C 6 /128. RY*( 4) C 5 1.22 0.55 0.059 320. BD*( 2) C 5 - C 6 /149. RY*( 3) C 6 2.23 0.59 0.083 320. BD*( 2) C 5 - C 6 /325. BD*( 2) C 7 - C 8 236.70 0.01 0.083 325. BD*( 2) C 7 - C 8 /173. RY*( 5) C 7 2.10 0.50 0.075 325. BD*( 2) C 7 - C 8 /194. RY*( 4) C 8 1.81 0.50 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H10NO) 1. BD ( 1) C 1 - C 2 1.98432 -0.87624 314(v),311(g),81(v) 2. BD ( 1) C 1 - H 18 1.96590 -0.70048 312(v),311(v),59(v) 3. BD ( 1) C 1 - H 19 1.96533 -0.70022 312(v),311(v),59(v) 4. BD ( 1) C 1 - H 20 1.98184 -0.70727 313(v),59(v),311(v) 5. BD ( 1) C 2 - N 3 1.98741 -1.11265 314(g),103(v),330(v),307(g) 316(v),60(g),104(v),37(v) 315(g) 6. BD ( 2) C 2 - N 3 1.95335 -0.57240 318(v),105(v),309(v),308(v) 312(g),265(v),261(v) 7. BD ( 1) C 2 - O 16 1.99374 -1.19932 315(v),59(g),289(v),81(v) 307(g) 8. BD ( 1) N 3 - C 4 1.98512 -0.97667 307(v),311(g),319(v),327(v) 125(v),317(g),59(v),60(v) 316(g),213(v) 9. BD ( 1) N 3 - H 15 1.97593 -0.85586 313(v),317(v),103(v),60(v) 59(v),311(g),62(v) 10. BD ( 1) C 4 - C 5 1.97195 -0.85855 317(g),311(v),319(g),329(v) 323(v),147(v),148(v),81(v) 213(v),321(g),314(g),214(v) 11. BD ( 1) C 4 - C 9 1.97312 -0.86144 316(g),327(g),321(v),328(v) 191(v),315(v),192(v),125(v) 329(g),314(g),81(v),126(v) 12. BD ( 2) C 4 - C 9 1.66610 -0.41219 320(v),325(v),312(v),128(v) 82(v),194(v) 13. BD ( 1) C 5 - C 6 1.97559 -0.84504 314(v),316(g),322(g),104(v) 326(v),169(v),321(g),170(v) 323(g) 14. BD ( 2) C 5 - C 6 1.66139 -0.39439 318(v),325(v),173(v) 15. BD ( 1) C 5 - H 14 1.97683 -0.67043 317(v),322(v),147(v),314(v) 319(g),106(v),104(v),103(v) 16. BD ( 1) C 6 - C 7 1.97944 -0.83321 321(v),319(g),324(g),328(v) 126(v),192(v),191(v),323(g) 326(g),125(v) 17. BD ( 1) C 6 - H 13 1.97790 -0.64619 316(v),324(v),125(v),169(v) 322(g),319(g),321(v),326(v) 18. BD ( 1) C 7 - C 8 1.98030 -0.83405 327(g),329(v),323(v),322(g) 214(v),148(v),147(v),213(v) 328(g),326(g) 19. BD ( 2) C 7 - C 8 1.60795 -0.38172 318(v),320(v),149(v) 20. BD ( 1) C 7 - H 12 1.97866 -0.64245 327(v),319(v),191(v),147(v) 324(g),322(g),328(v),323(v) 21. BD ( 1) C 8 - C 9 1.97437 -0.83908 314(v),317(g),324(g),326(v) 103(v),169(v),170(v),329(g) 328(g) 22. BD ( 1) C 8 - H 11 1.97774 -0.64400 317(v),322(v),213(v),169(v) 324(g),327(g),329(v),326(v) 23. BD ( 1) C 9 - H 10 1.97697 -0.66511 316(v),324(v),104(v),191(v) 327(g),314(v),106(v),317(g) 328(v),195(v) 24. BD ( 1) O 16 - H 17 1.98375 -0.96368 311(v),59(v) 25. CR ( 1) C 1 1.99926 -10.23151 59(v),311(v) 26. CR ( 1) C 2 1.99928 -10.38642 314(v),39(v) 27. CR ( 1) N 3 1.99918 -14.39666 60(v),104(v),107(v),260(v) 307(v) 28. CR ( 1) C 4 1.99891 -10.24509 126(v),214(v),311(v),316(g) 317(g),319(v),314(g) 29. CR ( 1) C 5 1.99906 -10.18163 103(v),148(v),317(v),322(v) 314(v) 30. CR ( 1) C 6 1.99916 -10.16865 170(v),126(v),316(v),324(v) 31. CR ( 1) C 7 1.99915 -10.16666 192(v),148(v),327(v),319(v) 32. CR ( 1) C 8 1.99917 -10.16861 170(v),214(v),317(v),322(v) 33. CR ( 1) C 9 1.99904 -10.17720 192(v),104(v),316(v),314(v) 324(v),103(v),235(v) 34. CR ( 1) O 16 1.99969 -19.16447 59(v),60(v),288(v) 35. LP ( 1) O 16 1.97145 -0.81049 307(v),59(v),311(v),288(v) 62(v),329(r) 36. LP ( 2) O 16 1.78354 -0.54440 312(v),61(v),287(v),65(v) 37. RY*( 1) C 1 0.00208 0.64018 38. RY*( 2) C 1 0.00056 0.64671 39. RY*( 3) C 1 0.00051 0.58434 40. RY*( 4) C 1 0.00025 0.76139 41. RY*( 5) C 1 0.00023 1.37424 42. RY*( 6) C 1 0.00015 1.84532 43. RY*( 7) C 1 0.00006 2.19768 44. RY*( 8) C 1 0.00003 1.12601 45. RY*( 9) C 1 0.00003 0.68714 46. RY*( 10) C 1 0.00001 0.66848 47. RY*( 11) C 1 0.00001 0.58777 48. RY*( 12) C 1 0.00001 0.91515 49. RY*( 13) C 1 0.00000 1.95168 50. RY*( 14) C 1 0.00000 3.25196 51. RY*( 15) C 1 0.00000 22.62701 52. RY*( 16) C 1 0.00000 2.20403 53. RY*( 17) C 1 0.00001 1.04062 54. RY*( 18) C 1 0.00000 3.15063 55. RY*( 19) C 1 0.00000 2.86488 56. RY*( 20) C 1 0.00000 2.74478 57. RY*( 21) C 1 0.00001 1.25086 58. RY*( 22) C 1 0.00000 2.90069 59. RY*( 1) C 2 0.00819 1.06043 60. RY*( 2) C 2 0.00262 1.27803 61. RY*( 3) C 2 0.00245 2.16091 62. RY*( 4) C 2 0.00187 1.67907 63. RY*( 5) C 2 0.00119 1.71598 64. RY*( 6) C 2 0.00094 0.86356 65. RY*( 7) C 2 0.00057 1.48229 66. RY*( 8) C 2 0.00022 3.33417 67. RY*( 9) C 2 0.00020 2.13748 68. RY*( 10) C 2 0.00007 3.14033 69. RY*( 11) C 2 0.00006 4.47986 70. RY*( 12) C 2 0.00004 5.34541 71. RY*( 13) C 2 0.00001 3.08014 72. RY*( 14) C 2 0.00002 1.13394 73. RY*( 15) C 2 0.00002 3.93962 74. RY*( 16) C 2 0.00001 3.09795 75. RY*( 17) C 2 0.00000 2.79004 76. RY*( 18) C 2 0.00000 2.88396 77. RY*( 19) C 2 0.00000 2.62409 78. RY*( 20) C 2 0.00000 8.50324 79. RY*( 21) C 2 0.00000 2.10641 80. RY*( 22) C 2 0.00000 2.50218 81. RY*( 1) N 3 0.00561 0.96710 82. RY*( 2) N 3 0.00231 0.67442 83. RY*( 3) N 3 0.00091 1.19141 84. RY*( 4) N 3 0.00077 1.14203 85. RY*( 5) N 3 0.00067 1.56013 86. RY*( 6) N 3 0.00040 1.88931 87. RY*( 7) N 3 0.00022 1.22458 88. RY*( 8) N 3 0.00020 1.80715 89. RY*( 9) N 3 0.00011 1.52108 90. RY*( 10) N 3 0.00009 1.58521 91. RY*( 11) N 3 0.00005 3.67725 92. RY*( 12) N 3 0.00006 1.32878 93. RY*( 13) N 3 0.00004 3.66731 94. RY*( 14) N 3 0.00002 1.80163 95. RY*( 15) N 3 0.00002 4.60773 96. RY*( 16) N 3 0.00000 0.87276 97. RY*( 17) N 3 0.00000 3.66093 98. RY*( 18) N 3 0.00000 4.47052 99. RY*( 19) N 3 0.00000 3.67913 100. RY*( 20) N 3 0.00000 35.01310 101. RY*( 21) N 3 0.00001 3.81290 102. RY*( 22) N 3 0.00000 4.76926 103. RY*( 1) C 4 0.00759 1.13303 104. RY*( 2) C 4 0.00461 1.23319 105. RY*( 3) C 4 0.00198 1.04504 106. RY*( 4) C 4 0.00121 2.74207 107. RY*( 5) C 4 0.00084 0.90501 108. RY*( 6) C 4 0.00077 2.37828 109. RY*( 7) C 4 0.00064 2.33858 110. RY*( 8) C 4 0.00040 1.24688 111. RY*( 9) C 4 0.00015 2.60827 112. RY*( 10) C 4 0.00011 3.21407 113. RY*( 11) C 4 0.00009 3.59455 114. RY*( 12) C 4 0.00008 2.46158 115. RY*( 13) C 4 0.00007 2.36163 116. RY*( 14) C 4 0.00003 2.65737 117. RY*( 15) C 4 0.00004 1.34338 118. RY*( 16) C 4 0.00004 2.19152 119. RY*( 17) C 4 0.00001 1.52537 120. RY*( 18) C 4 0.00000 2.66525 121. RY*( 19) C 4 0.00000 16.30153 122. RY*( 20) C 4 0.00000 1.74622 123. RY*( 21) C 4 0.00000 1.72527 124. RY*( 22) C 4 0.00000 3.04925 125. RY*( 1) C 5 0.00556 1.16281 126. RY*( 2) C 5 0.00210 1.12226 127. RY*( 3) C 5 0.00107 1.59380 128. RY*( 4) C 5 0.00098 0.43833 129. RY*( 5) C 5 0.00048 2.08296 130. RY*( 6) C 5 0.00046 1.48262 131. RY*( 7) C 5 0.00022 1.61001 132. RY*( 8) C 5 0.00013 1.85508 133. RY*( 9) C 5 0.00009 1.54401 134. RY*( 10) C 5 0.00006 0.50651 135. RY*( 11) C 5 0.00007 2.25481 136. RY*( 12) C 5 0.00005 2.18521 137. RY*( 13) C 5 0.00001 3.29063 138. RY*( 14) C 5 0.00002 2.59621 139. RY*( 15) C 5 0.00001 2.89281 140. RY*( 16) C 5 0.00001 1.88917 141. RY*( 17) C 5 0.00000 1.09316 142. RY*( 18) C 5 0.00000 2.91675 143. RY*( 19) C 5 0.00000 19.19831 144. RY*( 20) C 5 0.00000 2.62313 145. RY*( 21) C 5 0.00000 1.80898 146. RY*( 22) C 5 0.00000 3.39380 147. RY*( 1) C 6 0.00648 1.14406 148. RY*( 2) C 6 0.00224 1.16578 149. RY*( 3) C 6 0.00063 0.47684 150. RY*( 4) C 6 0.00063 1.89934 151. RY*( 5) C 6 0.00055 1.57788 152. RY*( 6) C 6 0.00037 2.52981 153. RY*( 7) C 6 0.00018 2.51148 154. RY*( 8) C 6 0.00012 1.65603 155. RY*( 9) C 6 0.00006 1.45533 156. RY*( 10) C 6 0.00004 1.03911 157. RY*( 11) C 6 0.00004 2.84979 158. RY*( 12) C 6 0.00002 1.84714 159. RY*( 13) C 6 0.00001 2.96192 160. RY*( 14) C 6 0.00001 1.27811 161. RY*( 15) C 6 0.00000 0.33321 162. RY*( 16) C 6 0.00000 2.10265 163. RY*( 17) C 6 0.00000 2.53336 164. RY*( 18) C 6 0.00000 2.50281 165. RY*( 19) C 6 0.00001 1.57418 166. RY*( 20) C 6 0.00000 2.63817 167. RY*( 21) C 6 0.00000 20.04119 168. RY*( 22) C 6 0.00000 3.18347 169. RY*( 1) C 7 0.00626 1.15278 170. RY*( 2) C 7 0.00217 1.24033 171. RY*( 3) C 7 0.00074 1.25028 172. RY*( 4) C 7 0.00068 1.67726 173. RY*( 5) C 7 0.00058 0.39635 174. RY*( 6) C 7 0.00034 2.72754 175. RY*( 7) C 7 0.00017 2.16250 176. RY*( 8) C 7 0.00012 1.12067 177. RY*( 9) C 7 0.00005 2.90195 178. RY*( 10) C 7 0.00003 4.69419 179. RY*( 11) C 7 0.00003 1.85328 180. RY*( 12) C 7 0.00000 2.63157 181. RY*( 13) C 7 0.00001 1.84012 182. RY*( 14) C 7 0.00001 2.61409 183. RY*( 15) C 7 0.00000 1.14961 184. RY*( 16) C 7 0.00000 2.82779 185. RY*( 17) C 7 0.00000 1.35997 186. RY*( 18) C 7 0.00000 1.49563 187. RY*( 19) C 7 0.00000 18.39056 188. RY*( 20) C 7 0.00000 2.32966 189. RY*( 21) C 7 0.00000 0.28057 190. RY*( 22) C 7 0.00000 3.34307 191. RY*( 1) C 8 0.00637 1.12865 192. RY*( 2) C 8 0.00217 1.19445 193. RY*( 3) C 8 0.00066 1.71986 194. RY*( 4) C 8 0.00059 0.39866 195. RY*( 5) C 8 0.00056 1.75178 196. RY*( 6) C 8 0.00037 2.67929 197. RY*( 7) C 8 0.00018 2.89756 198. RY*( 8) C 8 0.00012 1.54127 199. RY*( 9) C 8 0.00006 1.33017 200. RY*( 10) C 8 0.00003 2.17150 201. RY*( 11) C 8 0.00003 3.24922 202. RY*( 12) C 8 0.00001 1.73450 203. RY*( 13) C 8 0.00002 1.04385 204. RY*( 14) C 8 0.00000 0.51807 205. RY*( 15) C 8 0.00001 1.71119 206. RY*( 16) C 8 0.00001 2.55255 207. RY*( 17) C 8 0.00000 1.57227 208. RY*( 18) C 8 0.00000 2.80928 209. RY*( 19) C 8 0.00000 2.43561 210. RY*( 20) C 8 0.00000 2.59712 211. RY*( 21) C 8 0.00000 19.19779 212. RY*( 22) C 8 0.00000 3.18705 213. RY*( 1) C 9 0.00527 1.15773 214. RY*( 2) C 9 0.00240 1.19342 215. RY*( 3) C 9 0.00101 0.67966 216. RY*( 4) C 9 0.00091 1.41931 217. RY*( 5) C 9 0.00043 1.68889 218. RY*( 6) C 9 0.00043 2.14883 219. RY*( 7) C 9 0.00024 1.16708 220. RY*( 8) C 9 0.00017 1.58925 221. RY*( 9) C 9 0.00011 2.28745 222. RY*( 10) C 9 0.00010 2.12071 223. RY*( 11) C 9 0.00005 2.69548 224. RY*( 12) C 9 0.00004 0.46190 225. RY*( 13) C 9 0.00002 2.55870 226. RY*( 14) C 9 0.00001 2.34129 227. RY*( 15) C 9 0.00002 2.74128 228. RY*( 16) C 9 0.00000 2.02765 229. RY*( 17) C 9 0.00000 1.42477 230. RY*( 18) C 9 0.00000 2.58833 231. RY*( 19) C 9 0.00000 2.64438 232. RY*( 20) C 9 0.00001 2.07760 233. RY*( 21) C 9 0.00000 19.67060 234. RY*( 22) C 9 0.00000 3.27774 235. RY*( 1) H 10 0.00061 1.32124 236. RY*( 2) H 10 0.00021 1.81394 237. RY*( 3) H 10 0.00017 1.89970 238. RY*( 4) H 10 0.00004 2.43895 239. RY*( 5) H 10 0.00004 2.39521 240. RY*( 1) H 11 0.00042 1.07873 241. RY*( 2) H 11 0.00019 1.79547 242. RY*( 3) H 11 0.00017 2.04011 243. RY*( 4) H 11 0.00003 2.49325 244. RY*( 5) H 11 0.00004 2.46010 245. RY*( 1) H 12 0.00033 1.13493 246. RY*( 2) H 12 0.00019 1.79921 247. RY*( 3) H 12 0.00016 2.02703 248. RY*( 4) H 12 0.00005 2.43607 249. RY*( 5) H 12 0.00003 2.44032 250. RY*( 1) H 13 0.00040 1.07177 251. RY*( 2) H 13 0.00019 1.79589 252. RY*( 3) H 13 0.00017 2.03411 253. RY*( 4) H 13 0.00004 2.44815 254. RY*( 5) H 13 0.00004 2.47503 255. RY*( 1) H 14 0.00064 1.09212 256. RY*( 2) H 14 0.00020 1.80028 257. RY*( 3) H 14 0.00016 2.01491 258. RY*( 4) H 14 0.00004 2.39472 259. RY*( 5) H 14 0.00004 2.47659 260. RY*( 1) H 15 0.00069 1.25136 261. RY*( 2) H 15 0.00046 1.72038 262. RY*( 3) H 15 0.00020 1.95830 263. RY*( 4) H 15 0.00014 2.31030 264. RY*( 5) H 15 0.00002 2.43396 265. RY*( 1) O 16 0.00248 0.36684 266. RY*( 2) O 16 0.00154 0.96934 267. RY*( 3) O 16 0.00045 0.51920 268. RY*( 4) O 16 0.00029 1.40977 269. RY*( 5) O 16 0.00019 1.35607 270. RY*( 6) O 16 0.00014 1.26809 271. RY*( 7) O 16 0.00007 1.66321 272. RY*( 8) O 16 0.00007 1.88664 273. RY*( 9) O 16 0.00004 1.83772 274. RY*( 10) O 16 0.00002 1.10340 275. RY*( 11) O 16 0.00003 2.40138 276. RY*( 12) O 16 0.00000 4.69686 277. RY*( 13) O 16 0.00000 49.36187 278. RY*( 14) O 16 0.00000 6.11188 279. RY*( 15) O 16 0.00000 4.23618 280. RY*( 16) O 16 0.00000 6.31429 281. RY*( 17) O 16 0.00000 1.35531 282. RY*( 18) O 16 0.00000 6.04910 283. RY*( 19) O 16 0.00000 4.88902 284. RY*( 20) O 16 0.00000 6.59878 285. RY*( 21) O 16 0.00001 0.96225 286. RY*( 22) O 16 0.00000 6.52643 287. RY*( 1) H 17 0.00065 1.70377 288. RY*( 2) H 17 0.00053 1.97214 289. RY*( 3) H 17 0.00037 1.59346 290. RY*( 4) H 17 0.00023 1.17814 291. RY*( 5) H 17 0.00001 2.37882 292. RY*( 1) H 18 0.00077 0.57684 293. RY*( 2) H 18 0.00012 1.79449 294. RY*( 3) H 18 0.00011 1.77842 295. RY*( 4) H 18 0.00008 2.13194 296. RY*( 5) H 18 0.00003 2.31881 297. RY*( 1) H 19 0.00075 0.57198 298. RY*( 2) H 19 0.00012 1.79272 299. RY*( 3) H 19 0.00011 1.77173 300. RY*( 4) H 19 0.00008 2.12616 301. RY*( 5) H 19 0.00003 2.32851 302. RY*( 1) H 20 0.00057 0.62269 303. RY*( 2) H 20 0.00016 1.71693 304. RY*( 3) H 20 0.00010 1.86475 305. RY*( 4) H 20 0.00010 2.09669 306. RY*( 5) H 20 0.00003 2.37214 307. BD*( 1) C 1 - C 2 0.01884 0.19591 308. BD*( 1) C 1 - H 18 0.00696 0.20309 309. BD*( 1) C 1 - H 19 0.00704 0.20331 310. BD*( 1) C 1 - H 20 0.00425 0.21132 311. BD*( 1) C 2 - N 3 0.03168 0.33799 312. BD*( 2) C 2 - N 3 0.34316 -0.23206 318(v),61(g),309(v),308(v) 84(g),265(v),65(g) 313. BD*( 1) C 2 - O 16 0.02772 0.19017 314. BD*( 1) N 3 - C 4 0.03786 0.19553 315. BD*( 1) N 3 - H 15 0.01451 0.18776 316. BD*( 1) C 4 - C 5 0.02122 0.40202 317. BD*( 1) C 4 - C 9 0.02340 0.40747 318. BD*( 2) C 4 - C 9 0.40972 -0.12794 320(v),325(v),312(v),215(g) 82(v) 319. BD*( 1) C 5 - C 6 0.01394 0.43579 320. BD*( 2) C 5 - C 6 0.30543 -0.11000 325(v),318(v),149(g),128(g) 321. BD*( 1) C 5 - H 14 0.01335 0.27547 322. BD*( 1) C 6 - C 7 0.01508 0.43774 323. BD*( 1) C 6 - H 13 0.01272 0.31097 324. BD*( 1) C 7 - C 8 0.01512 0.43967 325. BD*( 2) C 7 - C 8 0.29152 -0.09915 320(v),318(v),173(g),194(g) 326. BD*( 1) C 7 - H 12 0.01286 0.31721 327. BD*( 1) C 8 - C 9 0.01476 0.43565 328. BD*( 1) C 8 - H 11 0.01274 0.31222 329. BD*( 1) C 9 - H 10 0.01306 0.30312 330. BD*( 1) O 16 - H 17 0.00579 0.18642 ------------------------------- Total Lewis 70.20188 ( 97.5026%) Valence non-Lewis 1.67272 ( 2.3232%) Rydberg non-Lewis 0.12540 ( 0.1742%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C8H10N1O1(1+)\ESSELMAN\12 -May-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C8H 10ON(+1) O-protonated acetanilide C1\\1,1\C\C,1,1.488717534\N,2,1.3038 29565,1,121.6348699\C,3,1.434905245,2,132.8424326,1,-179.4047297,0\C,4 ,1.396454193,3,115.0231362,2,168.6943576,0\C,5,1.385430885,4,119.65371 92,3,179.4982092,0\C,6,1.391621402,5,119.897374,4,-0.2603801,0\C,7,1.3 90887836,6,119.9946713,5,-0.13463231,0\C,4,1.394599047,5,121.0130916,6 ,0.54288532,0\H,9,1.077406613,4,121.7016991,5,179.18266,0\H,8,1.082390 347,9,119.0207468,4,179.8763113,0\H,7,1.082453524,6,120.0015832,5,-179 .9175793,0\H,6,1.082183473,7,120.4598999,8,179.7926509,0\H,5,1.0850970 08,6,119.8916992,7,-179.9878256,0\H,3,1.013590087,4,113.09489,5,-9.818 3822,0\O,2,1.312185123,1,120.2430362,3,179.9919124,0\H,16,0.969218526, 2,112.1224334,1,0.65167823,0\H,1,1.093846609,2,109.6006892,3,121.72350 03,0\H,1,1.093919206,2,109.6445088,3,-119.7381108,0\H,1,1.088252898,2, 112.1523526,3,0.97770369,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-440 .7519329\RMSD=7.994e-09\Dipole=-0.8380243,0.0057231,-2.482284\Quadrupo le=1.8101152,-16.2251292,14.415014,-1.5516764,9.7033026,0.2289673\PG=C 01 [X(C8H10N1O1)]\\@ The archive entry for this job was punched. My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 9 minutes 14.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.5 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 14:28:34 2026.