Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556669/Gau-30597.inp" -scrdir="/scratch/webmo-13362/556669/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30598. 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 6-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solven t=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=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=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------------------------------------- C9H9O2(+1) C1-protonated atropic acid B3LYP/6-311+G(2d,p) --------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 C 2 B13 3 A12 4 D11 0 O 14 B14 2 A13 3 D12 0 O 14 B15 2 A14 3 D13 0 H 16 B16 14 A15 2 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 1.47324 B2 1.39198 B3 1.42971 B4 1.37281 B5 1.40071 B6 1.40021 B7 1.43136 B8 1.08171 B9 1.08127 B10 1.08316 B11 1.08135 B12 1.07961 B13 1.51008 B14 1.20301 B15 1.32454 B16 0.97511 B17 1.09647 B18 1.08379 B19 1.09725 A1 127.10212 A2 121.38526 A3 120.16118 A4 119.80608 A5 121.41464 A6 118.65736 A7 120.00807 A8 120.36111 A9 119.27666 A10 119.95063 A11 119.58372 A12 119.38672 A13 120.13627 A14 112.75555 A15 109.80099 A16 108.69401 A17 114.52022 A18 108.56087 D1 -0.00354 D2 -179.09767 D3 -0.18055 D4 0.03059 D5 0.24254 D6 179.8024 D7 -179.95863 D8 -179.93424 D9 179.94818 D10 179.90053 D11 -176.69498 D12 89.03555 D13 -92.96722 D14 -177.22475 D15 -123.60188 D16 -0.56584 D17 122.36862 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 1.473242 3 6 0 1.110193 0.000000 2.312939 4 6 0 2.440302 -0.000076 1.788657 5 6 0 3.517207 -0.018766 2.639852 6 6 0 3.309653 -0.033957 4.025013 7 6 0 2.019769 -0.031184 4.569785 8 6 0 0.932135 -0.014387 3.733103 9 1 0 -0.064569 -0.011392 4.153418 10 1 0 1.884013 -0.042715 5.642435 11 1 0 4.165523 -0.047572 4.688750 12 1 0 4.523781 -0.020443 2.244733 13 1 0 2.604431 0.013223 0.721674 14 6 0 -1.383391 0.075938 2.073904 15 8 0 -1.893490 1.145326 2.282313 16 8 0 -1.920465 -1.117864 2.275905 17 1 0 -2.826547 -1.018136 2.622180 18 1 0 -0.574794 0.865073 -0.351434 19 1 0 0.985996 0.009738 -0.449786 20 1 0 -0.556875 -0.878558 -0.349269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473242 0.000000 3 C 2.565583 1.391984 0.000000 4 C 3.025618 2.460601 1.429707 0.000000 5 C 4.397717 3.705681 2.429185 1.372810 0.000000 6 C 5.211112 4.179293 2.787467 2.399627 1.400707 7 C 4.996336 3.697163 2.433445 2.812915 2.442768 8 C 3.847745 2.444598 1.431356 2.460822 2.806744 9 H 4.153935 2.680978 2.183474 3.444793 3.888451 10 H 5.948816 4.575315 3.418504 3.893955 3.418099 11 H 6.272019 5.262446 3.870631 3.374787 2.149216 12 H 5.050133 4.589141 3.414331 2.132911 1.081348 13 H 2.702600 2.710736 2.182899 1.079615 2.124521 14 C 2.494116 1.510077 2.506166 3.835071 4.934078 15 O 3.178998 2.356198 3.214782 4.509700 5.546042 16 O 3.180810 2.362641 3.230461 4.528040 5.559564 17 H 3.987706 3.216524 4.078008 5.428711 6.422014 18 H 1.096469 2.099567 3.269008 3.797271 5.145234 19 H 1.083785 2.161092 2.765533 2.669406 3.994209 20 H 1.097253 2.098457 3.261645 3.784908 5.125644 6 7 8 9 10 6 C 0.000000 7 C 1.400209 0.000000 8 C 2.395451 1.372321 0.000000 9 H 3.376739 2.125610 1.081708 0.000000 10 H 2.156056 1.081269 2.133641 2.452576 0.000000 11 H 1.083165 2.149112 3.371818 4.263985 2.472817 12 H 2.154922 3.417025 3.887828 4.969519 4.302703 13 H 3.378108 3.892526 3.444712 4.347532 4.973533 14 C 5.083657 4.221658 2.850046 2.464000 4.839879 15 O 5.612522 4.682980 3.381403 2.860766 5.193399 16 O 5.620353 4.687024 3.387981 2.862461 5.192641 17 H 6.370989 5.315451 4.045906 3.314626 5.680032 18 H 5.920343 5.635018 4.441591 4.617598 6.541887 19 H 5.042333 5.125081 4.183306 4.721612 6.158275 20 H 5.898960 5.617315 4.430543 4.611781 6.523580 11 12 13 14 15 11 H 0.000000 12 H 2.470284 0.000000 13 H 4.263613 2.450459 0.000000 14 C 6.135399 5.910428 4.211316 0.000000 15 O 6.627638 6.522408 4.893725 1.203007 0.000000 16 O 6.633747 6.537095 4.916266 1.324543 2.263359 17 H 7.355389 7.427327 5.845609 1.892169 2.380477 18 H 6.979038 5.789619 3.461889 2.675599 2.958737 19 H 6.042949 4.447165 1.997915 3.462281 4.128603 20 H 6.955086 5.768733 3.454859 2.732391 3.578808 16 17 18 19 20 16 O 0.000000 17 H 0.975108 0.000000 18 H 3.556090 4.178426 0.000000 19 H 4.141062 5.002898 1.782508 0.000000 20 H 2.967858 3.741711 1.743725 1.783150 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] 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 -1.495054 2.009205 -0.023784 2 6 0 -0.952161 0.639880 0.001871 3 6 0 0.389334 0.268429 0.007769 4 6 0 1.432639 1.245767 -0.011889 5 6 0 2.747409 0.851008 -0.024216 6 6 0 3.064883 -0.513206 -0.013652 7 6 0 2.066525 -1.494717 0.008743 8 6 0 0.747128 -1.117437 0.019515 9 1 0 -0.024545 -1.875252 0.037661 10 1 0 2.335587 -2.541942 0.016960 11 1 0 4.105099 -0.815066 -0.022432 12 1 0 3.537544 1.589066 -0.040684 13 1 0 1.192044 2.298211 -0.018463 14 6 0 -2.016785 -0.426633 0.099126 15 8 0 -2.413237 -0.787863 1.175957 16 8 0 -2.442686 -0.835037 -1.086719 17 1 0 -3.157312 -1.488802 -0.973859 18 1 0 -2.158133 2.140594 0.839528 19 1 0 -0.744185 2.790711 -0.029629 20 1 0 -2.142227 2.111907 -0.903888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1884657 0.7623330 0.6265271 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 16 0 S 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 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.2033312438 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.495054 2.009205 -0.023784 2 C 2 1.9255 1.100 -0.952161 0.639880 0.001871 3 C 3 1.9255 1.100 0.389334 0.268429 0.007769 4 C 4 1.9255 1.100 1.432639 1.245767 -0.011889 5 C 5 1.9255 1.100 2.747409 0.851008 -0.024216 6 C 6 1.9255 1.100 3.064883 -0.513206 -0.013652 7 C 7 1.9255 1.100 2.066525 -1.494717 0.008743 8 C 8 1.9255 1.100 0.747128 -1.117437 0.019515 9 H 9 1.4430 1.100 -0.024545 -1.875252 0.037661 10 H 10 1.4430 1.100 2.335587 -2.541942 0.016960 11 H 11 1.4430 1.100 4.105099 -0.815066 -0.022432 12 H 12 1.4430 1.100 3.537544 1.589066 -0.040684 13 H 13 1.4430 1.100 1.192044 2.298211 -0.018463 14 C 14 1.9255 1.100 -2.016785 -0.426633 0.099126 15 O 15 1.7500 1.100 -2.413237 -0.787863 1.175957 16 O 16 1.7500 1.100 -2.442686 -0.835037 -1.086719 17 H 17 1.4430 1.100 -3.157312 -1.488802 -0.973859 18 H 18 1.4430 1.100 -2.158133 2.140594 0.839528 19 H 19 1.4430 1.100 -0.744185 2.790711 -0.029629 20 H 20 1.4430 1.100 -2.142227 2.111907 -0.903888 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.05D-07 NBFU= 350 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. Inv3: Mode=1 IEnd= 8406828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1669. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 801 228. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1669. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1639 253. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -498.778906181 A.U. after 14 cycles NFock= 14 Conv=0.67D-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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21991 -19.16995 -10.36291 -10.30859 -10.25262 Alpha occ. eigenvalues -- -10.24461 -10.24353 -10.24212 -10.22170 -10.22161 Alpha occ. eigenvalues -- -10.21781 -1.16491 -1.07972 -0.92999 -0.87409 Alpha occ. eigenvalues -- -0.80975 -0.79374 -0.73249 -0.68886 -0.65815 Alpha occ. eigenvalues -- -0.62048 -0.58501 -0.54504 -0.53748 -0.52426 Alpha occ. eigenvalues -- -0.50284 -0.48907 -0.48289 -0.47133 -0.46405 Alpha occ. eigenvalues -- -0.44877 -0.43037 -0.42614 -0.41061 -0.39418 Alpha occ. eigenvalues -- -0.37590 -0.34596 -0.32631 -0.31214 Alpha virt. eigenvalues -- -0.17540 -0.05779 -0.05003 -0.03510 -0.00830 Alpha virt. eigenvalues -- 0.00583 0.01531 0.03043 0.03607 0.03650 Alpha virt. eigenvalues -- 0.03907 0.05501 0.06157 0.06725 0.06769 Alpha virt. eigenvalues -- 0.07061 0.08464 0.08486 0.09687 0.10215 Alpha virt. eigenvalues -- 0.10822 0.11164 0.12263 0.12919 0.13420 Alpha virt. eigenvalues -- 0.13873 0.14108 0.14464 0.15150 0.15434 Alpha virt. eigenvalues -- 0.15917 0.16259 0.17027 0.17230 0.17825 Alpha virt. eigenvalues -- 0.18984 0.19175 0.19484 0.19566 0.20794 Alpha virt. eigenvalues -- 0.20980 0.22115 0.22857 0.23284 0.23709 Alpha virt. eigenvalues -- 0.24465 0.24956 0.25087 0.26064 0.26503 Alpha virt. eigenvalues -- 0.27074 0.27646 0.28370 0.28796 0.29297 Alpha virt. eigenvalues -- 0.29805 0.30559 0.30686 0.31442 0.33440 Alpha virt. eigenvalues -- 0.35116 0.35686 0.36785 0.37459 0.40158 Alpha virt. eigenvalues -- 0.40996 0.43086 0.43433 0.44133 0.45633 Alpha virt. eigenvalues -- 0.46626 0.47160 0.48692 0.49692 0.49803 Alpha virt. eigenvalues -- 0.50438 0.50899 0.51175 0.52641 0.53009 Alpha virt. eigenvalues -- 0.54425 0.55028 0.55767 0.56181 0.57393 Alpha virt. eigenvalues -- 0.57472 0.59080 0.59737 0.60334 0.60925 Alpha virt. eigenvalues -- 0.62201 0.62479 0.64251 0.64878 0.65806 Alpha virt. eigenvalues -- 0.67841 0.68476 0.68790 0.69049 0.70481 Alpha virt. eigenvalues -- 0.72162 0.73224 0.73923 0.74394 0.76414 Alpha virt. eigenvalues -- 0.77070 0.78730 0.79090 0.80130 0.80634 Alpha virt. eigenvalues -- 0.81107 0.83039 0.84085 0.85159 0.86642 Alpha virt. eigenvalues -- 0.88042 0.89557 0.90228 0.96028 0.96664 Alpha virt. eigenvalues -- 0.99232 1.00296 1.01196 1.02899 1.03483 Alpha virt. eigenvalues -- 1.05077 1.06956 1.08788 1.10536 1.10815 Alpha virt. eigenvalues -- 1.12728 1.13547 1.15810 1.17142 1.18197 Alpha virt. eigenvalues -- 1.19728 1.20570 1.20823 1.23098 1.24446 Alpha virt. eigenvalues -- 1.26368 1.27723 1.28812 1.29453 1.30907 Alpha virt. eigenvalues -- 1.31987 1.33277 1.34126 1.34866 1.36207 Alpha virt. eigenvalues -- 1.41506 1.42354 1.43908 1.45686 1.46275 Alpha virt. eigenvalues -- 1.47674 1.49344 1.51154 1.52772 1.56662 Alpha virt. eigenvalues -- 1.58301 1.59697 1.59882 1.63675 1.64682 Alpha virt. eigenvalues -- 1.66233 1.70007 1.71251 1.73974 1.75132 Alpha virt. eigenvalues -- 1.75993 1.79242 1.87320 1.88223 1.90595 Alpha virt. eigenvalues -- 1.92227 1.95977 1.96278 1.98392 2.02323 Alpha virt. eigenvalues -- 2.03179 2.11061 2.11710 2.15622 2.19669 Alpha virt. eigenvalues -- 2.21101 2.21577 2.27083 2.29366 2.31176 Alpha virt. eigenvalues -- 2.31574 2.31699 2.35303 2.39368 2.47464 Alpha virt. eigenvalues -- 2.54039 2.57405 2.59028 2.60603 2.62020 Alpha virt. eigenvalues -- 2.64319 2.64813 2.66569 2.67113 2.72475 Alpha virt. eigenvalues -- 2.72912 2.74792 2.75222 2.78004 2.78373 Alpha virt. eigenvalues -- 2.80266 2.81820 2.84572 2.84731 2.90318 Alpha virt. eigenvalues -- 2.92057 2.94497 2.97636 3.00650 3.05070 Alpha virt. eigenvalues -- 3.05105 3.06513 3.08634 3.11358 3.11883 Alpha virt. eigenvalues -- 3.13668 3.15239 3.21806 3.23237 3.23583 Alpha virt. eigenvalues -- 3.24070 3.26445 3.27536 3.29272 3.29796 Alpha virt. eigenvalues -- 3.33489 3.34234 3.35619 3.38750 3.39835 Alpha virt. eigenvalues -- 3.42172 3.43629 3.44918 3.47376 3.47920 Alpha virt. eigenvalues -- 3.48204 3.49559 3.51431 3.52940 3.55181 Alpha virt. eigenvalues -- 3.56335 3.59587 3.61846 3.62141 3.63243 Alpha virt. eigenvalues -- 3.63962 3.67198 3.68589 3.69916 3.71111 Alpha virt. eigenvalues -- 3.72715 3.74481 3.77611 3.79660 3.83085 Alpha virt. eigenvalues -- 3.84159 3.88203 3.88821 3.89368 3.93101 Alpha virt. eigenvalues -- 3.95844 4.03334 4.12671 4.13036 4.16938 Alpha virt. eigenvalues -- 4.22250 4.34109 4.45265 4.51179 4.55450 Alpha virt. eigenvalues -- 4.69115 4.73892 4.95516 4.99550 5.07412 Alpha virt. eigenvalues -- 5.17707 5.22349 5.44987 5.77316 6.08856 Alpha virt. eigenvalues -- 6.70041 6.81599 6.84128 6.94578 6.95478 Alpha virt. eigenvalues -- 7.04812 7.10844 7.17802 7.25580 7.32379 Alpha virt. eigenvalues -- 23.61481 23.88367 23.90481 23.95692 23.98213 Alpha virt. eigenvalues -- 24.00197 24.05690 24.16999 24.22393 49.91879 Alpha virt. eigenvalues -- 49.96782 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21991 -19.16995 -10.36291 -10.30859 -10.25262 1 1 C 1S 0.00001 0.00000 -0.00005 0.00101 -0.00013 2 2S -0.00003 -0.00002 0.00007 0.00081 -0.00004 3 2PX 0.00002 0.00001 -0.00018 0.00008 0.00014 4 2PY 0.00002 0.00002 -0.00021 -0.00052 -0.00003 5 2PZ -0.00002 0.00001 -0.00000 0.00000 -0.00000 6 3S 0.00048 0.00028 -0.00147 0.00059 -0.00044 7 3PX -0.00005 -0.00005 0.00062 0.00015 -0.00065 8 3PY -0.00028 -0.00018 0.00208 0.00158 0.00037 9 3PZ 0.00005 -0.00000 0.00001 0.00000 0.00001 10 4S -0.00318 -0.00135 0.00120 -0.00312 0.00227 11 4PX 0.00010 0.00012 0.00332 -0.00008 -0.00045 12 4PY 0.00170 0.00102 0.00103 0.00357 -0.00153 13 4PZ 0.00004 -0.00004 0.00025 0.00005 0.00005 14 5S -0.01102 -0.01426 0.01300 -0.00217 0.02833 15 5PX -0.00072 -0.00041 0.00056 -0.00033 0.00348 16 5PY 0.00168 0.00243 -0.00203 0.00109 -0.00503 17 5PZ -0.00017 -0.00026 0.00012 -0.00020 0.00018 18 6D 0 -0.00003 -0.00001 0.00017 0.00002 0.00011 19 6D+1 0.00005 -0.00005 -0.00001 0.00000 -0.00001 20 6D-1 0.00004 -0.00004 0.00001 0.00001 0.00000 21 6D+2 -0.00006 -0.00004 0.00008 0.00003 0.00004 22 6D-2 0.00002 0.00002 0.00009 0.00002 0.00007 23 7D 0 0.00017 0.00011 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4PY 0.13043 259 4PZ -0.07194 260 5S 0.59246 261 5PX -0.00327 262 5PY -0.03674 263 5PZ 0.03812 264 6D 0 0.01735 265 6D+1 0.01321 266 6D-1 0.01284 267 6D+2 0.00221 268 6D-2 0.00424 269 7D 0 0.09501 270 7D+1 0.07480 271 7D-1 0.07678 272 7D+2 0.01891 273 7D-2 0.02996 274 15 O 1S 1.08394 275 2S 0.90898 276 2PX 0.32599 277 2PY 0.32148 278 2PZ 0.32264 279 3S 1.01622 280 3PX 0.67124 281 3PY 0.66413 282 3PZ 0.66949 283 4S 0.89972 284 4PX 0.51015 285 4PY 0.51039 286 4PZ 0.38584 287 5S -0.02886 288 5PX 0.01709 289 5PY 0.01649 290 5PZ 0.02122 291 6D 0 0.00139 292 6D+1 0.00097 293 6D-1 0.00091 294 6D+2 0.00016 295 6D-2 0.00016 296 7D 0 0.00746 297 7D+1 0.00817 298 7D-1 0.00846 299 7D+2 0.00272 300 7D-2 0.00159 301 16 O 1S 1.08388 302 2S 0.90901 303 2PX 0.32495 304 2PY 0.33022 305 2PZ 0.32537 306 3S 1.00237 307 3PX 0.68341 308 3PY 0.69231 309 3PZ 0.69058 310 4S 0.83697 311 4PX 0.48628 312 4PY 0.50414 313 4PZ 0.45121 314 5S -0.08210 315 5PX 0.00946 316 5PY 0.00568 317 5PZ 0.01418 318 6D 0 0.00107 319 6D+1 0.00049 320 6D-1 0.00048 321 6D+2 0.00002 322 6D-2 0.00055 323 7D 0 0.00981 324 7D+1 0.00626 325 7D-1 0.00644 326 7D+2 0.00050 327 7D-2 0.00358 328 17 H 1S 0.25459 329 2S 0.32423 330 3S 0.01527 331 4PX 0.02451 332 4PY 0.02307 333 4PZ 0.01055 334 18 H 1S 0.26803 335 2S 0.47336 336 3S 0.02273 337 4PX 0.00925 338 4PY 0.00457 339 4PZ 0.01197 340 19 H 1S 0.27758 341 2S 0.49576 342 3S 0.03675 343 4PX 0.00965 344 4PY 0.01184 345 4PZ 0.00509 346 20 H 1S 0.26782 347 2S 0.47365 348 3S 0.02196 349 4PX 0.00902 350 4PY 0.00445 351 4PZ 0.01222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.978647 -1.154085 0.046146 0.182653 -0.146948 0.053679 2 C -1.154085 8.478305 -2.153684 1.721688 -0.198184 0.053226 3 C 0.046146 -2.153684 8.728187 -2.404388 0.558220 -0.630298 4 C 0.182653 1.721688 -2.404388 7.521465 -0.487330 0.525115 5 C -0.146948 -0.198184 0.558220 -0.487330 6.192979 -0.004936 6 C 0.053679 0.053226 -0.630298 0.525115 -0.004936 5.237019 7 C -0.356775 -0.101921 0.766050 -1.022050 1.079025 -0.143474 8 C -0.195773 -0.517018 0.590014 0.080935 -0.953301 0.440932 9 H 0.001791 -0.030486 -0.046766 0.013317 -0.015219 0.020969 10 H 0.000262 0.000734 0.016256 -0.007767 0.017695 -0.064503 11 H -0.000209 0.002049 0.000549 0.020537 -0.062473 0.438787 12 H 0.001003 -0.001787 0.023053 -0.053796 0.435633 -0.064503 13 H -0.002058 0.017435 -0.077120 0.448036 -0.062491 0.015939 14 C 0.256146 -0.568676 -0.548746 -0.032539 -0.143559 0.084417 15 O 0.004453 -0.004238 -0.041846 0.011153 0.001102 -0.000357 16 O -0.033744 0.022017 -0.016764 0.001056 0.004277 0.000391 17 H 0.022013 -0.090530 -0.003326 -0.003829 -0.000474 0.000081 18 H 0.345979 0.024221 -0.014253 0.001653 -0.000957 0.000237 19 H 0.417544 -0.025422 -0.075968 0.036098 0.030476 -0.000062 20 H 0.320408 0.040002 0.009080 -0.005831 -0.000629 0.000027 7 8 9 10 11 12 1 C -0.356775 -0.195773 0.001791 0.000262 -0.000209 0.001003 2 C -0.101921 -0.517018 -0.030486 0.000734 0.002049 -0.001787 3 C 0.766050 0.590014 -0.046766 0.016256 0.000549 0.023053 4 C -1.022050 0.080935 0.013317 -0.007767 0.020537 -0.053796 5 C 1.079025 -0.953301 -0.015219 0.017695 -0.062473 0.435633 6 C -0.143474 0.440932 0.020969 -0.064503 0.438787 -0.064503 7 C 9.885290 -3.316732 -0.125662 0.428393 -0.058481 0.014056 8 C -3.316732 8.937504 0.500924 -0.038709 0.006901 -0.001126 9 H -0.125662 0.500924 0.498736 -0.004730 -0.000230 0.000064 10 H 0.428393 -0.038709 -0.004730 0.513482 -0.004414 -0.000233 11 H -0.058481 0.006901 -0.000230 -0.004414 0.506370 -0.004393 12 H 0.014056 -0.001126 0.000064 -0.000233 -0.004393 0.514366 13 H -0.009481 0.011581 -0.000251 0.000062 -0.000254 -0.004825 14 C -0.785228 0.521915 0.026544 0.000676 -0.000132 0.000436 15 O -0.008248 -0.070999 -0.000075 0.000024 0.000001 -0.000004 16 O 0.040255 0.025915 0.000503 0.000006 0.000002 -0.000004 17 H -0.012152 -0.017185 0.000150 -0.000002 0.000000 0.000000 18 H -0.000347 0.002473 -0.000009 -0.000000 -0.000000 -0.000002 19 H -0.000815 -0.023716 0.000028 0.000000 -0.000000 0.000039 20 H 0.001723 0.009458 -0.000018 -0.000000 -0.000000 -0.000002 13 14 15 16 17 18 1 C -0.002058 0.256146 0.004453 -0.033744 0.022013 0.345979 2 C 0.017435 -0.568676 -0.004238 0.022017 -0.090530 0.024221 3 C -0.077120 -0.548746 -0.041846 -0.016764 -0.003326 -0.014253 4 C 0.448036 -0.032539 0.011153 0.001056 -0.003829 0.001653 5 C -0.062491 -0.143559 0.001102 0.004277 -0.000474 -0.000957 6 C 0.015939 0.084417 -0.000357 0.000391 0.000081 0.000237 7 C -0.009481 -0.785228 -0.008248 0.040255 -0.012152 -0.000347 8 C 0.011581 0.521915 -0.070999 0.025915 -0.017185 0.002473 9 H -0.000251 0.026544 -0.000075 0.000503 0.000150 -0.000009 10 H 0.000062 0.000676 0.000024 0.000006 -0.000002 -0.000000 11 H -0.000254 -0.000132 0.000001 0.000002 0.000000 -0.000000 12 H -0.004825 0.000436 -0.000004 -0.000004 0.000000 -0.000002 13 H 0.509555 0.001135 0.000011 0.000008 0.000000 0.000057 14 C 0.001135 6.275205 0.571865 0.270197 0.117558 -0.002922 15 O 0.000011 0.571865 7.970000 -0.096701 0.010700 0.000947 16 O 0.000008 0.270197 -0.096701 7.820156 0.257645 0.000764 17 H 0.000000 0.117558 0.010700 0.257645 0.371603 -0.000017 18 H 0.000057 -0.002922 0.000947 0.000764 -0.000017 0.469926 19 H 0.005463 0.011188 -0.000816 -0.000705 0.000021 -0.016498 20 H 0.000098 -0.019320 0.001179 0.001837 -0.000032 -0.021346 19 20 1 C 0.417544 0.320408 2 C -0.025422 0.040002 3 C -0.075968 0.009080 4 C 0.036098 -0.005831 5 C 0.030476 -0.000629 6 C -0.000062 0.000027 7 C -0.000815 0.001723 8 C -0.023716 0.009458 9 H 0.000028 -0.000018 10 H 0.000000 -0.000000 11 H -0.000000 -0.000000 12 H 0.000039 -0.000002 13 H 0.005463 0.000098 14 C 0.011188 -0.019320 15 O -0.000816 0.001179 16 O -0.000705 0.001837 17 H 0.000021 -0.000032 18 H -0.016498 -0.021346 19 H 0.497018 -0.017202 20 H -0.017202 0.469685 Mulliken charges: 1 1 C -0.741130 2 C 0.486355 3 C 1.275606 4 C -0.546176 5 C -0.242906 6 C 0.037313 7 C -0.273427 8 C 0.006007 9 H 0.160419 10 H 0.142769 11 H 0.155390 12 H 0.142024 13 H 0.147099 14 C -0.036162 15 O -0.348150 16 O -0.297111 17 H 0.347776 18 H 0.210094 19 H 0.163329 20 H 0.210882 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156825 2 C 0.486355 3 C 1.275606 4 C -0.399077 5 C -0.100882 6 C 0.192704 7 C -0.130658 8 C 0.166426 14 C -0.036162 15 O -0.348150 16 O 0.050665 Electronic spatial extent (au): = 1792.0813 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2750 Y= 1.6685 Z= -2.0555 Tot= 3.4906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6774 YY= -42.2182 ZZ= -67.2162 XY= -2.0996 XZ= 6.3759 YZ= 2.8339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.6932 YY= 4.1524 ZZ= -20.8456 XY= -2.0996 XZ= 6.3759 YZ= 2.8339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9838 YYY= 1.9995 ZZZ= -4.0323 XYY= -8.2953 XXY= -11.7450 XXZ= -21.9445 XZZ= -5.7644 YZZ= 2.1092 YYZ= -5.2391 XYZ= -10.2548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1168.9783 YYYY= -468.2455 ZZZZ= -167.9744 XXXY= 38.7498 XXXZ= 69.2899 YYYX= 5.8233 YYYZ= 8.3487 ZZZX= 12.3462 ZZZY= 5.2282 XXYY= -257.8780 XXZZ= -311.0056 YYZZ= -122.2687 XXYZ= 33.4425 YYXZ= 17.0496 ZZXY= -0.9969 N-N= 5.712033312438D+02 E-N=-2.291387741629D+03 KE= 4.967298512784D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.219911 29.126655 2 O -19.169950 29.126776 3 O -10.362908 15.956595 4 O -10.308594 15.955886 5 O -10.252617 15.951804 6 O -10.244615 15.953807 7 O -10.243528 15.952329 8 O -10.242124 15.952282 9 O -10.221696 15.951679 10 O -10.221610 15.951923 11 O -10.217812 15.952240 12 O -1.164913 2.551324 13 O -1.079715 2.874731 14 O -0.929990 1.521620 15 O -0.874087 1.568953 16 O -0.809749 1.624697 17 O -0.793743 1.597208 18 O -0.732490 1.640896 19 O -0.688863 1.722086 20 O -0.658150 1.551141 21 O -0.620479 1.672512 22 O -0.585007 1.265539 23 O -0.545044 1.611135 24 O -0.537478 2.316821 25 O -0.524261 1.461101 26 O -0.502836 1.527171 27 O -0.489072 1.536127 28 O -0.482886 1.293430 29 O -0.471333 1.092517 30 O -0.464048 1.681586 31 O -0.448772 1.782448 32 O -0.430368 1.549916 33 O -0.426137 0.998752 34 O -0.410612 1.512792 35 O -0.394181 1.508827 36 O -0.375901 2.367255 37 O -0.345958 1.792513 38 O -0.326313 1.751835 39 O -0.312139 1.158014 40 V -0.175401 1.407211 41 V -0.057793 1.311374 42 V -0.050035 2.146906 43 V -0.035098 1.463757 44 V -0.008302 0.486089 45 V 0.005834 0.447359 46 V 0.015305 0.341342 47 V 0.030428 0.378620 48 V 0.036069 0.321900 49 V 0.036503 0.318036 50 V 0.039065 0.329978 51 V 0.055010 0.335878 52 V 0.061571 0.346203 53 V 0.067253 0.264952 54 V 0.067693 0.341218 55 V 0.070605 0.389419 56 V 0.084643 0.493285 57 V 0.084856 0.926644 58 V 0.096867 0.364827 59 V 0.102150 0.421664 60 V 0.108220 0.401164 61 V 0.111643 0.802023 62 V 0.122628 0.661154 63 V 0.129195 0.564575 64 V 0.134204 0.576299 65 V 0.138732 0.572849 66 V 0.141076 0.550460 67 V 0.144639 0.659983 68 V 0.151500 0.614339 69 V 0.154341 0.748410 70 V 0.159172 0.515270 71 V 0.162593 0.896085 72 V 0.170270 0.865635 73 V 0.172301 0.706604 74 V 0.178254 0.583915 75 V 0.189844 0.831129 76 V 0.191753 0.726472 77 V 0.194838 0.742591 78 V 0.195660 0.874577 79 V 0.207941 0.679960 80 V 0.209803 0.845138 81 V 0.221149 0.715599 82 V 0.228568 0.919556 83 V 0.232839 0.854736 84 V 0.237091 0.619225 85 V 0.244649 0.867309 86 V 0.249564 0.977380 87 V 0.250871 0.942751 88 V 0.260640 0.744607 89 V 0.265035 0.945933 90 V 0.270735 0.696730 91 V 0.276460 0.898790 92 V 0.283703 1.138077 93 V 0.287960 1.032683 94 V 0.292967 0.889280 95 V 0.298050 1.096521 96 V 0.305589 1.156139 97 V 0.306860 0.992768 98 V 0.314422 1.218524 99 V 0.334402 1.038751 100 V 0.351157 1.010369 101 V 0.356855 0.967655 102 V 0.367855 1.538378 103 V 0.374589 1.471675 104 V 0.401577 1.002450 105 V 0.409956 1.458262 106 V 0.430862 1.324661 107 V 0.434331 1.146352 108 V 0.441334 1.174541 109 V 0.456327 1.711333 110 V 0.466264 1.267641 111 V 0.471603 1.635402 112 V 0.486916 1.470943 113 V 0.496917 1.483990 114 V 0.498031 1.314768 115 V 0.504379 1.347967 116 V 0.508985 1.336952 117 V 0.511751 1.614472 118 V 0.526410 1.529370 119 V 0.530088 1.393193 120 V 0.544248 1.429597 121 V 0.550282 1.603103 122 V 0.557666 1.632169 123 V 0.561808 1.828511 124 V 0.573927 1.643326 125 V 0.574716 1.538171 126 V 0.590797 1.518233 127 V 0.597366 1.407789 128 V 0.603336 1.629629 129 V 0.609251 1.567099 130 V 0.622013 1.750359 131 V 0.624793 1.709784 132 V 0.642506 1.540969 133 V 0.648780 1.711297 134 V 0.658061 1.863699 135 V 0.678408 1.897699 136 V 0.684758 1.677275 137 V 0.687896 1.680166 138 V 0.690488 1.604616 139 V 0.704806 1.889990 140 V 0.721615 1.519223 141 V 0.732237 2.042225 142 V 0.739229 1.796758 143 V 0.743937 2.149605 144 V 0.764143 1.884505 145 V 0.770699 1.823679 146 V 0.787298 1.776665 147 V 0.790900 1.673384 148 V 0.801303 1.793009 149 V 0.806338 1.798631 150 V 0.811069 1.728309 151 V 0.830395 1.897893 152 V 0.840846 1.727822 153 V 0.851589 1.981711 154 V 0.866421 1.675204 155 V 0.880418 1.705243 156 V 0.895571 1.858505 157 V 0.902278 1.647682 158 V 0.960284 1.895758 159 V 0.966644 1.810786 160 V 0.992318 1.826859 161 V 1.002960 1.782846 162 V 1.011956 1.825175 163 V 1.028988 2.065027 164 V 1.034832 2.056165 165 V 1.050774 1.999059 166 V 1.069560 1.887910 167 V 1.087876 1.913533 168 V 1.105356 2.088966 169 V 1.108148 1.883333 170 V 1.127275 2.033996 171 V 1.135474 2.026353 172 V 1.158098 2.330608 173 V 1.171420 2.217162 174 V 1.181967 2.449293 175 V 1.197276 2.050864 176 V 1.205700 2.100930 177 V 1.208231 2.260179 178 V 1.230979 2.102227 179 V 1.244463 2.430057 180 V 1.263680 2.357519 181 V 1.277229 2.561350 182 V 1.288118 2.507327 183 V 1.294527 2.372791 184 V 1.309068 2.212914 185 V 1.319874 2.379944 186 V 1.332766 2.361318 187 V 1.341265 2.528684 188 V 1.348657 2.231475 189 V 1.362067 2.438493 190 V 1.415055 2.366571 191 V 1.423537 2.650892 192 V 1.439083 2.682234 193 V 1.456865 2.729267 194 V 1.462749 2.548069 195 V 1.476736 2.580961 196 V 1.493444 2.808966 197 V 1.511545 2.782942 198 V 1.527718 2.806570 199 V 1.566616 2.868123 200 V 1.583013 2.286629 201 V 1.596966 2.742381 202 V 1.598820 2.962323 203 V 1.636749 2.786553 204 V 1.646820 3.172649 205 V 1.662332 2.886170 206 V 1.700068 2.857489 207 V 1.712513 2.872058 208 V 1.739739 2.665223 209 V 1.751325 3.105791 210 V 1.759929 3.003758 211 V 1.792418 3.095538 212 V 1.873203 2.831167 213 V 1.882232 2.995881 214 V 1.905947 3.103613 215 V 1.922267 2.916263 216 V 1.959769 2.830658 217 V 1.962777 2.964302 218 V 1.983923 3.218859 219 V 2.023234 3.055351 220 V 2.031786 3.193913 221 V 2.110612 3.271592 222 V 2.117100 3.562490 223 V 2.156224 3.382752 224 V 2.196689 3.704795 225 V 2.211011 3.881582 226 V 2.215768 3.474039 227 V 2.270831 3.968398 228 V 2.293658 4.371014 229 V 2.311765 3.664328 230 V 2.315738 3.714276 231 V 2.316988 3.823307 232 V 2.353028 4.130555 233 V 2.393682 3.617604 234 V 2.474635 4.000725 235 V 2.540394 3.983954 236 V 2.574047 3.971049 237 V 2.590281 5.565153 238 V 2.606029 4.610616 239 V 2.620202 4.073495 240 V 2.643187 3.627158 241 V 2.648130 4.333442 242 V 2.665688 4.119369 243 V 2.671126 4.254802 244 V 2.724754 4.193033 245 V 2.729123 4.217085 246 V 2.747924 4.166730 247 V 2.752218 5.795503 248 V 2.780036 4.363538 249 V 2.783730 6.222272 250 V 2.802662 6.275096 251 V 2.818196 4.870666 252 V 2.845724 5.366030 253 V 2.847310 5.703601 254 V 2.903182 5.123311 255 V 2.920574 5.366150 256 V 2.944966 5.576334 257 V 2.976357 5.857729 258 V 3.006503 5.476789 259 V 3.050700 5.294084 260 V 3.051048 5.326146 261 V 3.065134 6.188961 262 V 3.086335 5.233680 263 V 3.113581 5.742594 264 V 3.118833 5.339197 265 V 3.136678 5.673314 266 V 3.152394 4.968963 267 V 3.218058 5.281404 268 V 3.232367 5.553891 269 V 3.235833 4.939232 270 V 3.240701 5.581221 271 V 3.264446 5.490659 272 V 3.275356 5.120016 273 V 3.292719 5.058653 274 V 3.297961 5.480917 275 V 3.334895 5.244735 276 V 3.342338 5.882413 277 V 3.356187 6.055801 278 V 3.387502 6.544529 279 V 3.398348 6.282451 280 V 3.421722 5.689599 281 V 3.436286 5.671518 282 V 3.449180 5.783158 283 V 3.473759 5.333731 284 V 3.479199 5.934581 285 V 3.482040 5.693294 286 V 3.495587 5.406613 287 V 3.514311 5.879142 288 V 3.529405 5.329716 289 V 3.551813 6.669037 290 V 3.563353 5.363603 291 V 3.595866 6.382245 292 V 3.618463 5.414036 293 V 3.621413 5.573673 294 V 3.632431 6.153629 295 V 3.639624 6.202811 296 V 3.671982 6.022225 297 V 3.685885 6.181288 298 V 3.699158 5.583796 299 V 3.711111 6.151023 300 V 3.727154 5.553548 301 V 3.744811 6.025179 302 V 3.776114 6.352907 303 V 3.796599 6.496959 304 V 3.830855 6.292526 305 V 3.841586 6.342099 306 V 3.882030 6.156906 307 V 3.888208 6.237338 308 V 3.893678 6.081563 309 V 3.931010 5.889780 310 V 3.958443 6.153002 311 V 4.033345 5.909452 312 V 4.126714 6.192794 313 V 4.130356 6.179541 314 V 4.169385 6.257211 315 V 4.222502 6.676786 316 V 4.341089 6.762736 317 V 4.452650 7.298736 318 V 4.511795 6.861396 319 V 4.554498 7.020647 320 V 4.691150 7.385660 321 V 4.738924 7.685520 322 V 4.955165 11.682216 323 V 4.995501 8.395642 324 V 5.074119 11.823439 325 V 5.177073 11.860708 326 V 5.223491 8.350056 327 V 5.449867 11.904957 328 V 5.773158 12.389532 329 V 6.088563 12.207053 330 V 6.700414 10.182470 331 V 6.815995 10.302095 332 V 6.841276 10.317681 333 V 6.945776 10.430037 334 V 6.954783 10.473581 335 V 7.048124 10.506837 336 V 7.108436 10.638005 337 V 7.178024 10.686164 338 V 7.255798 10.845918 339 V 7.323795 10.773924 340 V 23.614811 60.280416 341 V 23.883675 60.323917 342 V 23.904815 60.351566 343 V 23.956924 60.393552 344 V 23.982128 60.370598 345 V 24.001973 60.421626 346 V 24.056895 60.394202 347 V 24.169988 60.494948 348 V 24.223934 60.547630 349 V 49.918786 123.683452 350 V 49.967822 123.681565 Total kinetic energy from orbitals= 4.967298512784D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556669/Gau-30598.EIn" output file "/scratch/webmo-13362/556669/Gau-30598.EOu" message file "/scratch/webmo-13362/556669/Gau-30598.EMs" fchk file "/scratch/webmo-13362/556669/Gau-30598.EFC" mat. el file "/scratch/webmo-13362/556669/Gau-30598.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556669/Gau-30598.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 113 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 113 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 113 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 208 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 208 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 208 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 339 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 40 to matrix element file. Write BOND TYPES from file 0 offset 0 length 40 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 61776 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 61776 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 61776 length 61776 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 61776 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 122850 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 185328 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 350 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 122850 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 61776 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 61776 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 61776 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 61776 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C9H9O2(+1) C1-protonated atropic acid B3LYP/6-311+G(2d,p) Interatomic linear dependence detected; s-type subshell on C 4 discarded NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99998 -10.21767 2 C 1 s Val( 2s) 1.10082 -0.22533 3 C 1 s Ryd( 3s) 0.00090 1.15815 4 C 1 s Ryd( 4s) 0.00003 2.95081 5 C 1 s Ryd( 5s) 0.00000 22.25821 6 C 1 px Val( 2p) 1.22369 -0.14981 7 C 1 px Ryd( 3p) 0.00339 0.60211 8 C 1 px Ryd( 4p) 0.00011 1.17907 9 C 1 px Ryd( 5p) 0.00001 2.46671 10 C 1 py Val( 2p) 1.09070 -0.13086 11 C 1 py Ryd( 3p) 0.00182 0.60814 12 C 1 py Ryd( 4p) 0.00028 1.22705 13 C 1 py Ryd( 5p) 0.00003 2.45167 14 C 1 pz Val( 2p) 1.21968 -0.15679 15 C 1 pz Ryd( 3p) 0.00057 0.50911 16 C 1 pz Ryd( 4p) 0.00011 1.04587 17 C 1 pz Ryd( 5p) 0.00000 2.36350 18 C 1 dxy Ryd( 3d) 0.00128 1.71454 19 C 1 dxy Ryd( 4d) 0.00013 3.56379 20 C 1 dxz Ryd( 3d) 0.00186 1.56279 21 C 1 dxz Ryd( 4d) 0.00001 3.41152 22 C 1 dyz Ryd( 3d) 0.00041 1.30520 23 C 1 dyz Ryd( 4d) 0.00009 3.04913 24 C 1 dx2y2 Ryd( 3d) 0.00096 1.57101 25 C 1 dx2y2 Ryd( 4d) 0.00014 3.34319 26 C 1 dz2 Ryd( 3d) 0.00147 1.58019 27 C 1 dz2 Ryd( 4d) 0.00003 3.37095 28 C 2 s Cor( 1s) 1.99999 -10.30849 29 C 2 s Val( 2s) 0.95461 -0.19762 30 C 2 s Ryd( 3s) 0.00085 1.46801 31 C 2 s Ryd( 5s) 0.00022 9.60943 32 C 2 s Ryd( 4s) 0.00001 7.30913 33 C 2 px Val( 2p) 1.04734 -0.09179 34 C 2 px Ryd( 3p) 0.00181 0.68676 35 C 2 px Ryd( 4p) 0.00024 2.79020 36 C 2 px Ryd( 5p) 0.00011 3.92215 37 C 2 py Val( 2p) 1.05103 -0.11401 38 C 2 py Ryd( 3p) 0.00587 1.00480 39 C 2 py Ryd( 4p) 0.00019 1.60224 40 C 2 py Ryd( 5p) 0.00006 3.58427 41 C 2 pz Val( 2p) 0.65541 -0.17771 42 C 2 pz Ryd( 3p) 0.00504 0.48731 43 C 2 pz Ryd( 4p) 0.00017 0.60513 44 C 2 pz Ryd( 5p) 0.00001 2.81648 45 C 2 dxy Ryd( 3d) 0.00096 2.47290 46 C 2 dxy Ryd( 4d) 0.00051 3.85870 47 C 2 dxz Ryd( 3d) 0.00092 1.41635 48 C 2 dxz Ryd( 4d) 0.00013 3.17569 49 C 2 dyz Ryd( 3d) 0.00046 1.42305 50 C 2 dyz Ryd( 4d) 0.00020 3.14701 51 C 2 dx2y2 Ryd( 3d) 0.00059 1.91916 52 C 2 dx2y2 Ryd( 4d) 0.00035 3.73410 53 C 2 dz2 Ryd( 3d) 0.00155 1.94423 54 C 2 dz2 Ryd( 4d) 0.00016 3.33093 55 C 3 s Cor( 1s) 1.99999 -10.25250 56 C 3 s Val( 2s) 0.89235 -0.11694 57 C 3 s Ryd( 3s) 0.00089 1.43410 58 C 3 s Ryd( 5s) 0.00015 11.32947 59 C 3 s Ryd( 4s) 0.00001 7.96265 60 C 3 px Val( 2p) 1.10282 -0.10493 61 C 3 px Ryd( 3p) 0.00591 1.05161 62 C 3 px Ryd( 4p) 0.00038 2.44077 63 C 3 px Ryd( 5p) 0.00004 3.57677 64 C 3 py Val( 2p) 1.11096 -0.10355 65 C 3 py Ryd( 3p) 0.00599 1.13194 66 C 3 py Ryd( 4p) 0.00043 1.86595 67 C 3 py Ryd( 5p) 0.00006 3.29572 68 C 3 pz Val( 2p) 1.04018 -0.17099 69 C 3 pz Ryd( 3p) 0.00047 0.48892 70 C 3 pz Ryd( 4p) 0.00011 0.94255 71 C 3 pz Ryd( 5p) 0.00001 2.15814 72 C 3 dxy Ryd( 3d) 0.00047 2.48126 73 C 3 dxy Ryd( 4d) 0.00072 3.83951 74 C 3 dxz Ryd( 3d) 0.00064 1.43979 75 C 3 dxz Ryd( 4d) 0.00006 3.13660 76 C 3 dyz Ryd( 3d) 0.00046 1.43231 77 C 3 dyz Ryd( 4d) 0.00005 3.12923 78 C 3 dx2y2 Ryd( 3d) 0.00070 2.49308 79 C 3 dx2y2 Ryd( 4d) 0.00068 3.78793 80 C 3 dz2 Ryd( 3d) 0.00120 2.14111 81 C 3 dz2 Ryd( 4d) 0.00008 3.50003 82 C 4 s Cor( 1s) 1.99999 -10.24201 83 C 4 s Val( 2s) 0.95373 -0.15602 84 C 4 s Ryd( 3s) 0.00035 1.59167 85 C 4 s Ryd( 4s) 0.00000 19.80881 86 C 4 px Val( 2p) 1.05365 -0.06068 87 C 4 px Ryd( 4p) 0.00332 1.00612 88 C 4 px Ryd( 3p) 0.00013 1.43913 89 C 4 px Ryd( 5p) 0.00014 3.29161 90 C 4 py Val( 2p) 1.16552 -0.08955 91 C 4 py Ryd( 4p) 0.00583 1.10246 92 C 4 py Ryd( 3p) 0.00015 0.64367 93 C 4 py Ryd( 5p) 0.00005 3.42741 94 C 4 pz Val( 2p) 0.85114 -0.15706 95 C 4 pz Ryd( 4p) 0.00062 0.49991 96 C 4 pz Ryd( 3p) 0.00029 0.41030 97 C 4 pz Ryd( 5p) 0.00000 2.66067 98 C 4 dxy Ryd( 3d) 0.00099 2.24223 99 C 4 dxy Ryd( 4d) 0.00032 3.73285 100 C 4 dxz Ryd( 3d) 0.00046 1.35674 101 C 4 dxz Ryd( 4d) 0.00005 3.06550 102 C 4 dyz Ryd( 3d) 0.00044 1.32430 103 C 4 dyz Ryd( 4d) 0.00003 3.01707 104 C 4 dx2y2 Ryd( 3d) 0.00067 2.36016 105 C 4 dx2y2 Ryd( 4d) 0.00042 3.77689 106 C 4 dz2 Ryd( 3d) 0.00188 1.80516 107 C 4 dz2 Ryd( 4d) 0.00012 3.32934 108 C 5 s Cor( 1s) 1.99999 -10.22151 109 C 5 s Val( 2s) 0.97075 -0.14134 110 C 5 s Ryd( 3s) 0.00159 1.36467 111 C 5 s Ryd( 4s) 0.00003 2.96564 112 C 5 s Ryd( 5s) 0.00000 18.83291 113 C 5 px Val( 2p) 1.13547 -0.07849 114 C 5 px Ryd( 4p) 0.00521 1.04890 115 C 5 px Ryd( 3p) 0.00029 0.67487 116 C 5 px Ryd( 5p) 0.00009 3.39977 117 C 5 py Val( 2p) 1.11972 -0.07617 118 C 5 py Ryd( 4p) 0.00531 1.05877 119 C 5 py Ryd( 3p) 0.00015 0.63516 120 C 5 py Ryd( 5p) 0.00009 3.39100 121 C 5 pz Val( 2p) 0.96901 -0.15086 122 C 5 pz Ryd( 4p) 0.00066 0.52208 123 C 5 pz Ryd( 3p) 0.00025 0.33145 124 C 5 pz Ryd( 5p) 0.00000 2.66863 125 C 5 dxy Ryd( 3d) 0.00059 2.44413 126 C 5 dxy Ryd( 4d) 0.00049 3.64894 127 C 5 dxz Ryd( 3d) 0.00046 1.49473 128 C 5 dxz Ryd( 4d) 0.00005 2.87495 129 C 5 dyz Ryd( 3d) 0.00039 1.49481 130 C 5 dyz Ryd( 4d) 0.00002 2.87572 131 C 5 dx2y2 Ryd( 3d) 0.00099 2.35013 132 C 5 dx2y2 Ryd( 4d) 0.00022 3.62668 133 C 5 dz2 Ryd( 3d) 0.00128 1.97484 134 C 5 dz2 Ryd( 4d) 0.00008 3.27026 135 C 6 s Cor( 1s) 1.99999 -10.24451 136 C 6 s Val( 2s) 0.98621 -0.16111 137 C 6 s Ryd( 3s) 0.00081 1.39175 138 C 6 s Ryd( 4s) 0.00004 2.43227 139 C 6 s Ryd( 5s) 0.00000 20.65209 140 C 6 px Val( 2p) 1.17080 -0.08858 141 C 6 px Ryd( 4p) 0.00629 1.16379 142 C 6 px Ryd( 3p) 0.00016 0.36625 143 C 6 px Ryd( 5p) 0.00003 3.51482 144 C 6 py Val( 2p) 1.05320 -0.05669 145 C 6 py Ryd( 4p) 0.00335 0.88898 146 C 6 py Ryd( 3p) 0.00024 0.56245 147 C 6 py Ryd( 5p) 0.00010 3.22053 148 C 6 pz Val( 2p) 0.79787 -0.15370 149 C 6 pz Ryd( 4p) 0.00027 0.52542 150 C 6 pz Ryd( 3p) 0.00014 0.31517 151 C 6 pz Ryd( 5p) 0.00001 2.59142 152 C 6 dxy Ryd( 3d) 0.00100 2.34830 153 C 6 dxy Ryd( 4d) 0.00026 3.59156 154 C 6 dxz Ryd( 3d) 0.00062 1.48479 155 C 6 dxz Ryd( 4d) 0.00003 2.80282 156 C 6 dyz Ryd( 3d) 0.00039 1.52996 157 C 6 dyz Ryd( 4d) 0.00004 2.87954 158 C 6 dx2y2 Ryd( 3d) 0.00083 2.44396 159 C 6 dx2y2 Ryd( 4d) 0.00039 3.61137 160 C 6 dz2 Ryd( 3d) 0.00117 1.96882 161 C 6 dz2 Ryd( 4d) 0.00008 3.21582 162 C 7 s Cor( 1s) 1.99999 -10.22160 163 C 7 s Val( 2s) 0.96879 -0.13961 164 C 7 s Ryd( 3s) 0.00129 1.37387 165 C 7 s Ryd( 4s) 0.00002 3.33556 166 C 7 s Ryd( 5s) 0.00000 19.74398 167 C 7 px Val( 2p) 1.06485 -0.06014 168 C 7 px Ryd( 4p) 0.00387 0.89489 169 C 7 px Ryd( 3p) 0.00027 1.13807 170 C 7 px Ryd( 5p) 0.00013 3.22188 171 C 7 py Val( 2p) 1.18900 -0.09228 172 C 7 py Ryd( 4p) 0.00670 1.24579 173 C 7 py Ryd( 3p) 0.00015 0.44067 174 C 7 py Ryd( 5p) 0.00005 3.57230 175 C 7 pz Val( 2p) 0.96980 -0.15124 176 C 7 pz Ryd( 4p) 0.00062 0.53224 177 C 7 pz Ryd( 3p) 0.00027 0.34196 178 C 7 pz Ryd( 5p) 0.00001 2.67184 179 C 7 dxy Ryd( 3d) 0.00094 2.35020 180 C 7 dxy Ryd( 4d) 0.00027 3.61365 181 C 7 dxz Ryd( 3d) 0.00022 1.51698 182 C 7 dxz Ryd( 4d) 0.00005 2.91379 183 C 7 dyz Ryd( 3d) 0.00065 1.46497 184 C 7 dyz Ryd( 4d) 0.00002 2.85065 185 C 7 dx2y2 Ryd( 3d) 0.00074 2.44171 186 C 7 dx2y2 Ryd( 4d) 0.00045 3.66468 187 C 7 dz2 Ryd( 3d) 0.00123 1.98772 188 C 7 dz2 Ryd( 4d) 0.00006 3.27589 189 C 8 s Cor( 1s) 1.99999 -10.24342 190 C 8 s Val( 2s) 0.96377 -0.14946 191 C 8 s Ryd( 3s) 0.00115 1.39070 192 C 8 s Ryd( 5s) 0.00010 11.92887 193 C 8 s Ryd( 4s) 0.00001 7.03902 194 C 8 px Val( 2p) 1.13546 -0.08320 195 C 8 px Ryd( 4p) 0.00374 1.25160 196 C 8 px Ryd( 3p) 0.00010 0.95833 197 C 8 px Ryd( 5p) 0.00011 3.55302 198 C 8 py Val( 2p) 1.08281 -0.07033 199 C 8 py Ryd( 4p) 0.00407 0.99056 200 C 8 py Ryd( 3p) 0.00025 1.05856 201 C 8 py Ryd( 5p) 0.00009 3.43467 202 C 8 pz Val( 2p) 0.85364 -0.15881 203 C 8 pz Ryd( 4p) 0.00096 0.50706 204 C 8 pz Ryd( 3p) 0.00027 0.33831 205 C 8 pz Ryd( 5p) 0.00000 2.76373 206 C 8 dxy Ryd( 3d) 0.00064 2.45535 207 C 8 dxy Ryd( 4d) 0.00050 3.74652 208 C 8 dxz Ryd( 3d) 0.00064 1.42682 209 C 8 dxz Ryd( 4d) 0.00006 2.95847 210 C 8 dyz Ryd( 3d) 0.00035 1.45782 211 C 8 dyz Ryd( 4d) 0.00005 2.96682 212 C 8 dx2y2 Ryd( 3d) 0.00104 2.37216 213 C 8 dx2y2 Ryd( 4d) 0.00022 3.69003 214 C 8 dz2 Ryd( 3d) 0.00124 1.97722 215 C 8 dz2 Ryd( 4d) 0.00007 3.34845 216 H 9 s Val( 1s) 0.76266 0.03402 217 H 9 s Ryd( 2s) 0.00060 0.82007 218 H 9 s Ryd( 3s) 0.00019 2.29487 219 H 9 px Ryd( 2p) 0.00033 2.39588 220 H 9 py Ryd( 2p) 0.00050 2.40213 221 H 9 pz Ryd( 2p) 0.00012 1.77869 222 H 10 s Val( 1s) 0.75493 0.04804 223 H 10 s Ryd( 2s) 0.00088 0.70022 224 H 10 s Ryd( 3s) 0.00014 2.31283 225 H 10 px Ryd( 2p) 0.00008 2.20909 226 H 10 py Ryd( 2p) 0.00064 2.57478 227 H 10 pz Ryd( 2p) 0.00010 1.78585 228 H 11 s Val( 1s) 0.76224 0.04271 229 H 11 s Ryd( 2s) 0.00046 1.02247 230 H 11 s Ryd( 3s) 0.00009 2.11290 231 H 11 px Ryd( 2p) 0.00063 2.54677 232 H 11 py Ryd( 2p) 0.00008 2.19202 233 H 11 pz Ryd( 2p) 0.00007 1.76402 234 H 12 s Val( 1s) 0.75578 0.04829 235 H 12 s Ryd( 2s) 0.00093 0.66109 236 H 12 s Ryd( 3s) 0.00014 2.28344 237 H 12 px Ryd( 2p) 0.00038 2.40939 238 H 12 py Ryd( 2p) 0.00035 2.37048 239 H 12 pz Ryd( 2p) 0.00010 1.78478 240 H 13 s Val( 1s) 0.76333 0.04087 241 H 13 s Ryd( 2s) 0.00104 0.91303 242 H 13 s Ryd( 3s) 0.00020 2.32044 243 H 13 px Ryd( 2p) 0.00007 2.19997 244 H 13 py Ryd( 2p) 0.00072 2.58917 245 H 13 pz Ryd( 2p) 0.00011 1.78182 246 C 14 s Cor( 1s) 1.99998 -10.36279 247 C 14 s Val( 2s) 0.76037 -0.13627 248 C 14 s Ryd( 3s) 0.00363 0.89762 249 C 14 s Ryd( 5s) 0.00015 13.85120 250 C 14 s Ryd( 4s) 0.00002 2.08102 251 C 14 px Val( 2p) 0.84719 -0.14340 252 C 14 px Ryd( 3p) 0.00551 1.03321 253 C 14 px Ryd( 4p) 0.00029 1.33530 254 C 14 px Ryd( 5p) 0.00011 2.69252 255 C 14 py Val( 2p) 0.83255 -0.14592 256 C 14 py Ryd( 3p) 0.00487 1.01111 257 C 14 py Ryd( 4p) 0.00023 1.18738 258 C 14 py Ryd( 5p) 0.00010 2.25346 259 C 14 pz Val( 2p) 0.73266 -0.01741 260 C 14 pz Ryd( 3p) 0.01512 1.03201 261 C 14 pz Ryd( 4p) 0.00009 0.88251 262 C 14 pz Ryd( 5p) 0.00009 2.18369 263 C 14 dxy Ryd( 3d) 0.00097 2.47253 264 C 14 dxy Ryd( 4d) 0.00010 2.98275 265 C 14 dxz Ryd( 3d) 0.00271 2.45460 266 C 14 dxz Ryd( 4d) 0.00017 2.65994 267 C 14 dyz Ryd( 3d) 0.00273 2.43634 268 C 14 dyz Ryd( 4d) 0.00015 2.63389 269 C 14 dx2y2 Ryd( 3d) 0.00048 2.24363 270 C 14 dx2y2 Ryd( 4d) 0.00015 2.57582 271 C 14 dz2 Ryd( 3d) 0.00284 2.72133 272 C 14 dz2 Ryd( 4d) 0.00021 3.14726 273 O 15 s Cor( 1s) 1.99999 -19.16917 274 O 15 s Val( 2s) 1.70616 -0.72346 275 O 15 s Ryd( 3s) 0.00026 1.86195 276 O 15 s Ryd( 4s) 0.00004 2.06895 277 O 15 s Ryd( 5s) 0.00000 48.80460 278 O 15 px Val( 2p) 1.61342 -0.31284 279 O 15 px Ryd( 3p) 0.00192 0.59343 280 O 15 px Ryd( 4p) 0.00010 1.01028 281 O 15 px Ryd( 5p) 0.00000 5.11795 282 O 15 py Val( 2p) 1.59581 -0.31208 283 O 15 py Ryd( 3p) 0.00194 0.56851 284 O 15 py Ryd( 4p) 0.00008 1.00361 285 O 15 py Ryd( 5p) 0.00000 5.09287 286 O 15 pz Val( 2p) 1.62454 -0.33107 287 O 15 pz Ryd( 3p) 0.00094 0.67577 288 O 15 pz Ryd( 4p) 0.00025 1.01209 289 O 15 pz Ryd( 5p) 0.00001 5.86005 290 O 15 dxy Ryd( 3d) 0.00109 1.65847 291 O 15 dxy Ryd( 4d) 0.00001 6.82495 292 O 15 dxz Ryd( 3d) 0.00473 1.92523 293 O 15 dxz Ryd( 4d) 0.00002 6.98116 294 O 15 dyz Ryd( 3d) 0.00459 1.90066 295 O 15 dyz Ryd( 4d) 0.00002 6.96771 296 O 15 dx2y2 Ryd( 3d) 0.00125 1.62063 297 O 15 dx2y2 Ryd( 4d) 0.00001 6.79675 298 O 15 dz2 Ryd( 3d) 0.00662 2.11908 299 O 15 dz2 Ryd( 4d) 0.00004 7.10887 300 O 16 s Cor( 1s) 1.99999 -19.21976 301 O 16 s Val( 2s) 1.67501 -0.80781 302 O 16 s Ryd( 4s) 0.00053 2.26687 303 O 16 s Ryd( 3s) 0.00005 1.27403 304 O 16 s Ryd( 5s) 0.00000 49.32625 305 O 16 px Val( 2p) 1.64676 -0.37464 306 O 16 px Ryd( 3p) 0.00178 0.48715 307 O 16 px Ryd( 4p) 0.00008 1.02217 308 O 16 px Ryd( 5p) 0.00000 5.29190 309 O 16 py Val( 2p) 1.66718 -0.37549 310 O 16 py Ryd( 3p) 0.00189 0.47598 311 O 16 py Ryd( 4p) 0.00007 1.01107 312 O 16 py Ryd( 5p) 0.00000 5.22753 313 O 16 pz Val( 2p) 1.65205 -0.38371 314 O 16 pz Ryd( 3p) 0.00123 0.42219 315 O 16 pz Ryd( 4p) 0.00024 1.00609 316 O 16 pz Ryd( 5p) 0.00001 5.39229 317 O 16 dxy Ryd( 3d) 0.00252 1.90567 318 O 16 dxy Ryd( 4d) 0.00001 6.84648 319 O 16 dxz Ryd( 3d) 0.00381 1.84264 320 O 16 dxz Ryd( 4d) 0.00002 6.95738 321 O 16 dyz Ryd( 3d) 0.00376 1.82402 322 O 16 dyz Ryd( 4d) 0.00002 6.93727 323 O 16 dx2y2 Ryd( 3d) 0.00013 1.56891 324 O 16 dx2y2 Ryd( 4d) 0.00001 6.79340 325 O 16 dz2 Ryd( 3d) 0.00467 2.05715 326 O 16 dz2 Ryd( 4d) 0.00004 7.04616 327 H 17 s Val( 1s) 0.47011 0.08687 328 H 17 s Ryd( 2s) 0.00081 1.35365 329 H 17 s Ryd( 3s) 0.00032 1.53282 330 H 17 px Ryd( 2p) 0.00055 2.33025 331 H 17 py Ryd( 2p) 0.00056 2.23804 332 H 17 pz Ryd( 2p) 0.00036 1.90349 333 H 18 s Val( 1s) 0.71829 0.02242 334 H 18 s Ryd( 2s) 0.00086 0.73506 335 H 18 s Ryd( 3s) 0.00004 2.10107 336 H 18 px Ryd( 2p) 0.00021 2.11146 337 H 18 py Ryd( 2p) 0.00008 1.93900 338 H 18 pz Ryd( 2p) 0.00028 2.27573 339 H 19 s Val( 1s) 0.75639 0.03156 340 H 19 s Ryd( 2s) 0.00069 0.62041 341 H 19 s Ryd( 3s) 0.00005 2.20516 342 H 19 px Ryd( 2p) 0.00020 2.23540 343 H 19 py Ryd( 2p) 0.00033 2.30815 344 H 19 pz Ryd( 2p) 0.00004 1.87349 345 H 20 s Val( 1s) 0.71866 0.02152 346 H 20 s Ryd( 2s) 0.00082 0.77666 347 H 20 s Ryd( 3s) 0.00005 2.06878 348 H 20 px Ryd( 2p) 0.00020 2.09706 349 H 20 py Ryd( 2p) 0.00008 1.93895 350 H 20 pz Ryd( 2p) 0.00029 2.29271 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.64850 1.99998 4.63489 0.01363 6.64850 C 2 0.27122 1.99999 3.70840 0.02040 5.72878 C 3 -0.16579 1.99999 4.14630 0.01950 6.16579 C 4 -0.04030 1.99999 4.02404 0.01627 6.04030 C 5 -0.21318 1.99999 4.19495 0.01824 6.21318 C 6 -0.02433 1.99999 4.00808 0.01626 6.02433 C 7 -0.21044 1.99999 4.19244 0.01801 6.21044 C 8 -0.05132 1.99999 4.03569 0.01564 6.05132 H 9 0.23561 0.00000 0.76266 0.00173 0.76439 H 10 0.24323 0.00000 0.75493 0.00184 0.75677 H 11 0.23641 0.00000 0.76224 0.00134 0.76359 H 12 0.24233 0.00000 0.75578 0.00189 0.75767 H 13 0.23452 0.00000 0.76333 0.00214 0.76548 C 14 0.78655 1.99998 3.17277 0.04070 5.21345 O 15 -0.56385 1.99999 6.53993 0.02392 8.56385 O 16 -0.66187 1.99999 6.64100 0.02087 8.66187 H 17 0.52728 0.00000 0.47011 0.00261 0.47272 H 18 0.28024 0.00000 0.71829 0.00147 0.71976 H 19 0.24230 0.00000 0.75639 0.00130 0.75770 H 20 0.27989 0.00000 0.71866 0.00144 0.72011 ==================================================================== * Total * 1.00000 21.99986 55.76092 0.23922 78.00000 Natural Population --------------------------------------------------------- Core 21.99986 ( 99.9994% of 22) Valence 55.76092 ( 99.5731% of 56) Natural Minimal Basis 77.76077 ( 99.6933% of 78) Natural Rydberg Basis 0.23922 ( 0.3067% of 78) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.53)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.95)2p( 2.75)3p( 0.01) C 3 [core]2s( 0.89)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.95)2p( 3.07)4p( 0.01) C 5 [core]2s( 0.97)2p( 3.22)4p( 0.01) C 6 [core]2s( 0.99)2p( 3.02)4p( 0.01) C 7 [core]2s( 0.97)2p( 3.22)4p( 0.01) C 8 [core]2s( 0.96)2p( 3.07)4p( 0.01) H 9 1s( 0.76) H 10 1s( 0.75) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.76) C 14 [core]2s( 0.76)2p( 2.41)3p( 0.03)3d( 0.01) O 15 [core]2s( 1.71)2p( 4.83)3d( 0.02) O 16 [core]2s( 1.68)2p( 4.97)3d( 0.01) H 17 1s( 0.47) H 18 1s( 0.72) H 19 1s( 0.76) H 20 1s( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 73.63988 4.36012 11 21 0 7 5 6 2 2 1.81 73.63781 4.36219 11 21 0 7 4 6 3 2 1.78 74.04054 3.95946 11 21 0 7 3 5 4 2 1.64 75.38571 2.61429 11 23 0 5 1 5 5 2 1.55 75.38571 2.61429 11 23 0 5 1 5 6 2 1.54 75.88755 2.11245 11 24 0 4 0 5 7 2 1.52 75.42406 2.57594 11 23 0 5 0 6 8 2 1.50 75.42406 2.57594 11 23 0 5 0 6 9 2 1.54 75.88755 2.11245 11 24 0 4 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99986 ( 99.999% of 22) Valence Lewis 53.88770 ( 96.228% of 56) ================== ============================= Total Lewis 75.88755 ( 97.292% of 78) ----------------------------------------------------- Valence non-Lewis 1.97298 ( 2.529% of 78) Rydberg non-Lewis 0.13946 ( 0.179% of 78) ================== ============================= Total non-Lewis 2.11245 ( 2.708% of 78) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99998) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) O 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) O 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.97950) LP ( 1) O 15 s( 59.59%)p 0.68( 40.33%)d 0.00( 0.08%) 0.0000 0.7720 0.0038 0.0000 -0.0001 -0.1933 -0.0008 0.0020 -0.0005 -0.1761 -0.0006 0.0013 -0.0005 0.5787 -0.0014 -0.0014 0.0019 -0.0051 -0.0003 0.0129 0.0004 0.0117 0.0003 -0.0004 0.0000 -0.0213 -0.0005 13. (1.81359) LP ( 2) O 15 s( 0.10%)p99.99( 99.61%)d 2.99( 0.29%) 0.0000 0.0310 0.0049 -0.0005 0.0003 -0.6498 -0.0105 -0.0007 0.0003 -0.6130 -0.0105 -0.0002 0.0003 -0.4447 -0.0065 -0.0001 0.0003 -0.0217 0.0009 0.0226 -0.0007 0.0215 -0.0007 -0.0016 0.0000 0.0385 -0.0018 14. (1.96987) LP ( 1) O 16 s( 44.09%)p 1.27( 55.79%)d 0.00( 0.12%) 0.0000 0.6640 0.0035 0.0011 0.0000 0.2256 0.0046 0.0021 0.0006 0.1999 0.0048 0.0011 0.0005 -0.6833 -0.0050 0.0025 -0.0010 0.0013 -0.0005 0.0168 -0.0009 0.0147 -0.0008 -0.0001 0.0000 -0.0273 0.0005 15. (1.78864) LP ( 2) O 16 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0020 -0.0001 -0.0003 0.0000 0.6743 0.0073 0.0015 -0.0004 -0.7370 -0.0082 -0.0014 0.0006 0.0089 0.0000 0.0002 0.0001 0.0010 0.0000 0.0294 -0.0006 -0.0323 0.0007 -0.0070 0.0000 0.0006 0.0000 16. (1.97650) BD ( 1) C 1- C 2 ( 48.27%) 0.6948* C 1 s( 30.31%)p 2.29( 69.53%)d 0.01( 0.16%) 0.0000 0.5501 -0.0209 -0.0016 -0.0001 0.3301 -0.0090 0.0003 0.0018 -0.7654 0.0116 -0.0113 -0.0025 0.0157 -0.0005 0.0002 0.0001 -0.0243 -0.0014 0.0003 0.0001 -0.0013 0.0000 -0.0244 -0.0023 -0.0199 -0.0008 ( 51.73%) 0.7192* C 2 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) 0.0000 0.5838 -0.0041 0.0031 0.0003 -0.2747 -0.0041 -0.0031 0.0011 0.7635 0.0021 -0.0006 0.0016 -0.0144 -0.0007 -0.0001 0.0000 -0.0086 -0.0065 -0.0004 0.0004 -0.0003 0.0001 -0.0087 -0.0076 -0.0164 0.0032 17. (1.93747) BD ( 1) C 1- H 18 ( 63.12%) 0.7945* C 1 s( 22.23%)p 3.49( 77.66%)d 0.01( 0.12%) 0.0000 0.4714 0.0082 0.0001 0.0000 -0.5202 -0.0040 0.0018 0.0011 0.1277 -0.0198 -0.0045 -0.0001 0.6994 0.0044 -0.0029 0.0002 0.0012 -0.0010 -0.0274 -0.0005 -0.0087 0.0047 0.0078 0.0023 0.0158 0.0012 ( 36.88%) 0.6073* H 18 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0011 -0.0002 0.0146 -0.0055 -0.0180 18. (1.98390) BD ( 1) C 1- H 19 ( 62.07%) 0.7878* C 1 s( 25.30%)p 2.95( 74.62%)d 0.00( 0.09%) 0.0000 0.5030 0.0025 0.0009 0.0003 0.6012 0.0203 0.0039 0.0003 0.6198 -0.0090 -0.0043 -0.0017 -0.0049 0.0003 -0.0001 0.0000 0.0215 0.0046 -0.0002 0.0000 -0.0002 0.0001 0.0089 -0.0027 -0.0171 0.0000 ( 37.93%) 0.6159* H 19 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0009 -0.0005 -0.0129 -0.0190 0.0002 19. (1.93585) BD ( 1) C 1- H 20 ( 63.08%) 0.7942* C 1 s( 22.17%)p 3.50( 77.71%)d 0.01( 0.12%) 0.0000 0.4708 0.0077 0.0003 -0.0002 -0.5069 -0.0041 0.0019 0.0009 0.1041 -0.0200 -0.0044 -0.0001 -0.7133 -0.0039 0.0034 -0.0001 0.0019 -0.0010 0.0270 0.0005 0.0100 -0.0046 0.0070 0.0025 0.0163 0.0015 ( 36.92%) 0.6076* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0011 -0.0002 0.0144 -0.0049 0.0185 20. (1.97524) BD ( 1) C 2- C 3 ( 48.98%) 0.6999* C 2 s( 38.42%)p 1.60( 61.51%)d 0.00( 0.08%) 0.0000 0.6198 -0.0056 -0.0023 -0.0002 0.7578 0.0009 0.0059 0.0033 -0.2013 0.0099 -0.0042 0.0004 0.0080 -0.0005 0.0002 0.0000 -0.0110 -0.0053 0.0006 0.0003 -0.0009 0.0006 0.0160 0.0079 -0.0167 0.0015 ( 51.02%) 0.7143* C 3 s( 34.30%)p 1.91( 65.62%)d 0.00( 0.08%) 0.0000 0.5856 -0.0105 -0.0031 0.0005 -0.7793 0.0106 0.0031 0.0007 0.2206 -0.0002 -0.0015 0.0000 0.0018 -0.0001 0.0001 -0.0001 -0.0086 -0.0060 0.0001 0.0001 -0.0004 0.0003 0.0151 0.0097 -0.0196 0.0019 21. (1.54262) BD ( 2) C 2- C 3 ( 36.21%) 0.6017* C 2 s( 0.02%)p99.99( 99.88%)d 5.86( 0.10%) 0.0000 0.0131 0.0009 0.0000 0.0001 -0.0087 -0.0006 -0.0003 0.0000 -0.0321 -0.0001 -0.0003 -0.0001 -0.9987 -0.0193 0.0035 0.0010 -0.0005 -0.0003 -0.0279 -0.0048 0.0145 -0.0021 -0.0003 0.0001 -0.0012 0.0003 ( 63.79%) 0.7987* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0006 0.0004 -0.0001 -0.0002 -0.0078 -0.0004 0.0000 0.0003 -0.0179 -0.0023 -0.0001 0.0001 -0.9996 -0.0087 0.0022 0.0013 0.0003 0.0005 0.0153 -0.0031 -0.0021 -0.0002 0.0001 0.0002 0.0004 -0.0001 22. (1.96950) BD ( 1) C 2- C 14 ( 51.26%) 0.7159* C 2 s( 27.35%)p 2.65( 72.53%)d 0.00( 0.13%) 0.0000 0.5229 0.0067 -0.0023 -0.0003 -0.5909 0.0049 0.0025 0.0004 -0.6121 0.0206 -0.0018 0.0017 0.0317 0.0010 0.0002 -0.0001 0.0234 0.0076 -0.0009 -0.0005 -0.0023 -0.0002 -0.0045 0.0012 -0.0249 0.0067 ( 48.74%) 0.6982* C 14 s( 35.54%)p 1.81( 64.36%)d 0.00( 0.09%) 0.0000 0.5955 -0.0282 -0.0033 0.0007 0.5785 -0.0232 0.0090 0.0025 0.5521 -0.0136 0.0070 0.0003 -0.0582 0.0011 -0.0015 0.0009 0.0201 0.0005 -0.0058 0.0020 -0.0054 0.0019 0.0002 -0.0003 -0.0209 0.0026 23. (1.97323) BD ( 1) C 3- C 4 ( 52.40%) 0.7239* C 3 s( 33.05%)p 2.02( 66.88%)d 0.00( 0.07%) 0.0000 0.5749 0.0027 0.0032 0.0003 0.5917 -0.0067 0.0022 0.0013 0.5642 0.0060 0.0033 0.0021 -0.0151 0.0004 -0.0001 0.0000 0.0120 0.0119 -0.0002 -0.0001 -0.0008 0.0001 -0.0002 0.0002 -0.0193 0.0030 ( 47.60%) 0.6899* C 4 s( 34.13%)p 1.93( 65.74%)d 0.00( 0.13%) 0.0000 0.5841 -0.0067 0.0000 -0.6068 0.0139 -0.0043 -0.0009 -0.5371 -0.0168 -0.0077 -0.0016 0.0119 -0.0001 0.0002 0.0000 0.0222 0.0088 -0.0006 -0.0001 -0.0007 0.0000 -0.0015 0.0013 -0.0264 0.0047 24. (1.97247) BD ( 1) C 3- C 8 ( 52.16%) 0.7222* C 3 s( 32.54%)p 2.07( 67.39%)d 0.00( 0.07%) 0.0000 0.5704 0.0062 0.0000 -0.0007 0.2036 -0.0103 -0.0029 -0.0004 -0.7951 0.0057 -0.0007 -0.0011 0.0123 0.0001 0.0000 -0.0001 -0.0042 -0.0056 -0.0002 0.0001 -0.0002 -0.0001 -0.0125 -0.0101 -0.0201 0.0033 ( 47.84%) 0.6916* C 8 s( 34.04%)p 1.93( 65.86%)d 0.00( 0.11%) 0.0000 0.5834 -0.0012 0.0002 -0.0005 -0.2233 0.0167 -0.0021 0.0001 0.7799 0.0021 0.0106 0.0015 -0.0054 -0.0004 -0.0001 0.0000 -0.0076 -0.0046 -0.0001 0.0002 -0.0005 0.0000 -0.0207 -0.0063 -0.0224 0.0036 25. (1.97945) BD ( 1) C 4- C 5 ( 50.07%) 0.7076* C 4 s( 36.46%)p 1.74( 63.38%)d 0.00( 0.15%) 0.0000 0.6038 -0.0057 0.0002 0.7668 -0.0239 0.0032 0.0037 -0.2083 -0.0413 -0.0061 -0.0013 -0.0081 0.0008 0.0000 0.0000 -0.0165 -0.0042 -0.0007 0.0001 -0.0001 0.0002 0.0152 0.0081 -0.0300 0.0069 ( 49.93%) 0.7066* C 5 s( 36.12%)p 1.77( 63.76%)d 0.00( 0.12%) 0.0000 0.6007 -0.0202 0.0019 0.0001 -0.7560 -0.0077 -0.0108 -0.0026 0.2527 0.0444 0.0000 0.0010 0.0060 -0.0003 0.0001 0.0000 -0.0085 -0.0056 -0.0006 0.0001 -0.0001 0.0002 0.0207 0.0062 -0.0241 0.0046 26. (1.64284) BD ( 2) C 4- C 5 ( 45.95%) 0.6779* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0005 -0.0001 0.0000 0.0125 -0.0001 -0.0001 0.0000 0.0086 0.0001 -0.0002 0.0000 0.9994 0.0076 -0.0159 -0.0014 -0.0001 0.0001 0.0148 0.0059 -0.0196 0.0019 0.0003 0.0001 -0.0001 -0.0001 ( 54.05%) 0.7352* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0113 -0.0002 -0.0002 0.0000 0.0096 -0.0003 -0.0001 0.0000 0.9993 -0.0160 -0.0139 0.0006 -0.0004 0.0001 -0.0220 0.0002 -0.0118 0.0035 -0.0001 0.0000 0.0006 0.0000 27. (1.97969) BD ( 1) C 4- H 13 ( 61.81%) 0.7862* C 4 s( 29.11%)p 2.43( 70.84%)d 0.00( 0.05%) 0.0000 0.5394 0.0102 0.0000 -0.2037 -0.0149 -0.0009 -0.0002 0.8165 0.0045 0.0013 -0.0018 -0.0047 0.0000 0.0000 0.0000 -0.0079 -0.0029 0.0000 0.0001 -0.0003 0.0000 -0.0119 -0.0079 -0.0161 0.0026 ( 38.19%) 0.6180* H 13 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0008 -0.0011 0.0028 -0.0269 0.0002 28. (1.98153) BD ( 1) C 5- C 6 ( 50.20%) 0.7085* C 5 s( 34.84%)p 1.87( 65.05%)d 0.00( 0.11%) 0.0000 0.5902 -0.0106 -0.0025 -0.0002 0.2089 0.0425 -0.0041 0.0000 -0.7777 -0.0033 -0.0088 -0.0017 0.0050 -0.0004 0.0002 0.0000 -0.0051 -0.0046 -0.0002 0.0002 -0.0006 0.0001 -0.0221 -0.0055 -0.0233 0.0045 ( 49.80%) 0.7057* C 6 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0000 0.5976 -0.0110 -0.0007 0.0001 -0.1644 0.0355 -0.0056 0.0000 0.7828 0.0221 0.0078 0.0004 -0.0067 -0.0007 0.0000 0.0000 -0.0151 -0.0006 -0.0001 0.0002 -0.0004 0.0000 -0.0189 -0.0067 -0.0223 0.0047 29. (1.97984) BD ( 1) C 5- H 12 ( 62.24%) 0.7889* C 5 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.04%) 0.0000 0.5375 0.0259 0.0005 0.0001 0.6174 -0.0114 -0.0009 -0.0019 0.5730 -0.0119 0.0001 -0.0020 -0.0126 0.0002 0.0000 0.0000 0.0157 0.0061 -0.0004 0.0000 -0.0004 0.0000 0.0011 0.0001 -0.0124 0.0017 ( 37.76%) 0.6145* H 12 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0002 -0.0014 -0.0182 -0.0181 0.0004 30. (1.98139) BD ( 1) C 6- C 7 ( 49.76%) 0.7054* C 6 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.12%) 0.0000 0.5975 -0.0111 0.0011 -0.0001 -0.5577 0.0182 -0.0097 -0.0004 -0.5732 -0.0376 -0.0042 -0.0002 0.0125 0.0002 0.0001 0.0000 0.0236 0.0062 -0.0008 0.0001 -0.0006 0.0000 0.0055 -0.0023 -0.0225 0.0049 ( 50.24%) 0.7088* C 7 s( 34.81%)p 1.87( 65.07%)d 0.00( 0.11%) 0.0000 0.5899 -0.0129 -0.0002 -0.0002 0.5941 0.0391 0.0018 0.0007 0.5437 -0.0192 0.0096 0.0013 -0.0130 -0.0002 -0.0001 0.0000 0.0221 0.0070 -0.0007 0.0000 -0.0008 0.0000 -0.0051 0.0019 -0.0230 0.0044 31. (1.98108) BD ( 1) C 6- H 11 ( 61.86%) 0.7865* C 6 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.05%) 0.0000 0.5330 0.0185 -0.0004 0.0000 0.8119 -0.0172 -0.0045 -0.0007 -0.2356 0.0049 0.0016 0.0003 -0.0069 0.0002 0.0000 0.0000 -0.0094 -0.0034 -0.0003 0.0000 0.0001 0.0001 0.0150 0.0053 -0.0113 0.0010 ( 38.14%) 0.6176* H 11 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0003 -0.0010 -0.0249 0.0072 0.0002 32. (1.98127) BD ( 1) C 7- C 8 ( 49.63%) 0.7045* C 7 s( 36.04%)p 1.77( 63.84%)d 0.00( 0.12%) 0.0000 0.6002 -0.0146 -0.0001 -0.0001 -0.7737 -0.0254 -0.0084 -0.0028 0.1943 -0.0352 0.0060 0.0009 0.0073 0.0007 0.0000 0.0000 -0.0165 -0.0027 -0.0005 0.0000 -0.0001 0.0002 0.0175 0.0071 -0.0239 0.0041 ( 50.37%) 0.7097* C 8 s( 36.87%)p 1.71( 63.02%)d 0.00( 0.10%) 0.0000 0.6069 -0.0203 -0.0011 0.0005 0.7562 -0.0006 0.0049 0.0030 -0.2378 0.0416 0.0038 -0.0011 -0.0052 -0.0004 -0.0001 0.0000 -0.0060 -0.0061 -0.0006 0.0001 -0.0001 0.0002 0.0206 0.0059 -0.0218 0.0035 33. (1.64317) BD ( 2) C 7- C 8 ( 54.00%) 0.7348* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0120 0.0002 0.0001 0.0000 -0.0110 0.0002 0.0002 0.0000 -0.9993 0.0131 0.0148 -0.0005 -0.0001 0.0001 0.0123 0.0018 -0.0219 0.0031 0.0004 0.0000 0.0002 -0.0001 ( 46.00%) 0.6783* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0011 0.0001 0.0002 0.0001 -0.0112 -0.0002 -0.0002 -0.0001 -0.0109 0.0000 0.0001 0.0000 -0.9995 -0.0065 0.0142 -0.0002 -0.0002 0.0000 -0.0225 -0.0030 -0.0080 0.0053 -0.0002 -0.0001 0.0006 -0.0001 34. (1.97955) BD ( 1) C 7- H 10 ( 62.27%) 0.7891* C 7 s( 29.04%)p 2.44( 70.92%)d 0.00( 0.04%) 0.0000 0.5384 0.0226 0.0002 0.0003 0.2122 -0.0035 0.0002 -0.0004 -0.8148 0.0153 0.0000 0.0025 0.0065 -0.0001 0.0000 0.0000 -0.0071 -0.0030 0.0000 0.0001 -0.0003 0.0000 -0.0139 -0.0054 -0.0120 0.0013 ( 37.73%) 0.6142* H 10 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0005 -0.0014 -0.0060 0.0248 -0.0002 35. (1.97820) BD ( 1) C 8- H 9 ( 61.80%) 0.7861* C 8 s( 28.95%)p 2.45( 71.00%)d 0.00( 0.05%) 0.0000 0.5378 0.0177 0.0006 0.0000 -0.6131 -0.0187 -0.0013 0.0014 -0.5775 0.0030 0.0028 0.0015 0.0138 -0.0001 -0.0001 0.0000 0.0153 0.0072 -0.0004 -0.0001 -0.0004 -0.0001 0.0034 -0.0013 -0.0140 0.0020 ( 38.20%) 0.6181* H 9 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0011 -0.0009 0.0170 0.0223 -0.0006 36. (1.99278) BD ( 1) C 14- O 15 ( 34.23%) 0.5851* C 14 s( 28.76%)p 2.47( 71.09%)d 0.01( 0.15%) 0.0000 0.5357 0.0240 0.0044 -0.0013 0.0316 -0.0404 -0.0031 0.0014 -0.5442 -0.0170 0.0035 -0.0011 0.6404 0.0421 -0.0008 0.0033 0.0056 -0.0003 -0.0028 -0.0084 -0.0281 -0.0055 -0.0073 0.0001 0.0208 0.0088 ( 65.77%) 0.8110* O 15 s( 33.07%)p 2.01( 66.49%)d 0.01( 0.44%) 0.0000 0.5751 -0.0068 -0.0002 0.0002 0.5295 -0.0055 -0.0008 -0.0003 -0.0871 0.0023 -0.0028 0.0004 -0.6137 0.0149 0.0028 -0.0001 0.0087 0.0002 -0.0465 -0.0016 -0.0123 -0.0010 0.0125 0.0001 0.0430 0.0018 37. (1.99151) BD ( 2) C 14- O 15 ( 30.92%) 0.5561* C 14 s( 6.04%)p15.52( 93.74%)d 0.04( 0.22%) 0.0000 0.2452 0.0157 0.0007 0.0008 -0.7431 0.0067 0.0070 -0.0031 0.5453 -0.0356 -0.0074 0.0039 0.2931 0.0210 -0.0014 0.0004 0.0020 -0.0014 -0.0349 -0.0008 0.0236 -0.0060 0.0163 0.0010 0.0094 0.0038 ( 69.08%) 0.8311* O 15 s( 7.19%)p12.86( 92.44%)d 0.05( 0.37%) 0.0000 0.2681 -0.0024 -0.0002 0.0001 -0.5063 0.0073 -0.0036 0.0008 0.7629 -0.0088 0.0013 -0.0009 -0.2931 0.0067 0.0018 0.0002 0.0068 0.0000 0.0177 -0.0001 -0.0481 -0.0012 -0.0246 0.0000 0.0209 0.0008 38. (1.99537) BD ( 1) C 14- O 16 ( 32.49%) 0.5700* C 14 s( 29.41%)p 2.39( 70.43%)d 0.01( 0.16%) 0.0000 0.5422 0.0109 0.0027 -0.0003 -0.3291 -0.0188 0.0008 -0.0007 -0.3139 -0.0190 -0.0006 0.0001 -0.7041 -0.0318 -0.0058 0.0020 0.0061 -0.0031 0.0212 0.0047 0.0202 0.0046 0.0000 0.0003 0.0242 0.0099 ( 67.51%) 0.8216* O 16 s( 34.54%)p 1.89( 65.17%)d 0.01( 0.29%) 0.0000 0.5877 -0.0051 0.0005 -0.0001 0.2554 -0.0016 -0.0015 -0.0001 0.2441 -0.0014 -0.0016 -0.0002 0.7258 -0.0110 0.0034 -0.0014 0.0073 -0.0010 0.0184 0.0011 0.0179 0.0012 0.0003 -0.0001 0.0465 0.0025 39. (1.98165) BD ( 1) O 16- H 17 ( 76.63%) 0.8754* O 16 s( 21.29%)p 3.68( 78.40%)d 0.01( 0.30%) 0.0000 0.4614 0.0024 -0.0026 0.0001 -0.6526 0.0110 0.0024 -0.0006 -0.5951 0.0097 0.0025 -0.0006 0.0581 0.0193 0.0063 -0.0001 0.0396 -0.0004 -0.0272 0.0004 -0.0245 0.0003 0.0040 -0.0001 -0.0106 -0.0026 ( 23.37%) 0.4835* H 17 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0052 0.0002 0.0226 0.0208 -0.0013 ---------------- non-Lewis ---------------------------------------------------- 40. (0.79859) LV ( 1) C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0002 -0.0001 0.0000 0.0000 0.0115 -0.0001 -0.0001 0.0000 0.0108 0.0000 0.0000 0.0000 0.9994 -0.0103 -0.0125 0.0020 -0.0002 0.0000 -0.0253 0.0045 0.0073 -0.0013 -0.0004 0.0001 0.0004 -0.0001 41. (0.01152) BD*( 1) C 1- C 2 ( 51.73%) 0.7192* C 1 s( 30.31%)p 2.29( 69.53%)d 0.01( 0.16%) 0.0000 -0.5501 0.0209 0.0016 0.0001 -0.3301 0.0090 -0.0003 -0.0018 0.7654 -0.0116 0.0113 0.0025 -0.0157 0.0005 -0.0002 -0.0001 0.0243 0.0014 -0.0003 -0.0001 0.0013 0.0000 0.0244 0.0023 0.0199 0.0008 ( 48.27%) -0.6948* C 2 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) 0.0000 -0.5838 0.0041 -0.0031 -0.0003 0.2747 0.0041 0.0031 -0.0011 -0.7635 -0.0021 0.0006 -0.0016 0.0144 0.0007 0.0001 0.0000 0.0086 0.0065 0.0004 -0.0004 0.0003 -0.0001 0.0087 0.0076 0.0164 -0.0032 42. (0.00653) BD*( 1) C 1- H 18 ( 36.88%) 0.6073* C 1 s( 22.23%)p 3.49( 77.66%)d 0.01( 0.12%) 0.0000 -0.4714 -0.0082 -0.0001 0.0000 0.5202 0.0040 -0.0018 -0.0011 -0.1277 0.0198 0.0045 0.0001 -0.6994 -0.0044 0.0029 -0.0002 -0.0012 0.0010 0.0274 0.0005 0.0087 -0.0047 -0.0078 -0.0023 -0.0158 -0.0012 ( 63.12%) -0.7945* H 18 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 0.0002 -0.0146 0.0055 0.0180 43. (0.00683) BD*( 1) C 1- H 19 ( 37.93%) 0.6159* C 1 s( 25.30%)p 2.95( 74.62%)d 0.00( 0.09%) 0.0000 -0.5030 -0.0025 -0.0009 -0.0003 -0.6012 -0.0203 -0.0039 -0.0003 -0.6198 0.0090 0.0043 0.0017 0.0049 -0.0003 0.0001 0.0000 -0.0215 -0.0046 0.0002 0.0000 0.0002 -0.0001 -0.0089 0.0027 0.0171 0.0000 ( 62.07%) -0.7878* H 19 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0009 0.0005 0.0129 0.0190 -0.0002 44. (0.00687) BD*( 1) C 1- H 20 ( 36.92%) 0.6076* C 1 s( 22.17%)p 3.50( 77.71%)d 0.01( 0.12%) 0.0000 -0.4708 -0.0077 -0.0003 0.0002 0.5069 0.0041 -0.0019 -0.0009 -0.1041 0.0200 0.0044 0.0001 0.7133 0.0039 -0.0034 0.0001 -0.0019 0.0010 -0.0270 -0.0005 -0.0100 0.0046 -0.0070 -0.0025 -0.0163 -0.0015 ( 63.08%) -0.7942* H 20 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 0.0002 -0.0144 0.0049 -0.0185 45. (0.02668) BD*( 1) C 2- C 3 ( 51.02%) 0.7143* C 2 s( 38.42%)p 1.60( 61.51%)d 0.00( 0.08%) 0.0000 0.6198 -0.0056 -0.0023 -0.0002 0.7578 0.0009 0.0059 0.0033 -0.2013 0.0099 -0.0042 0.0004 0.0080 -0.0005 0.0002 0.0000 -0.0110 -0.0053 0.0006 0.0003 -0.0009 0.0006 0.0160 0.0079 -0.0167 0.0015 ( 48.98%) -0.6999* C 3 s( 34.30%)p 1.91( 65.62%)d 0.00( 0.08%) 0.0000 0.5856 -0.0105 -0.0031 0.0005 -0.7793 0.0106 0.0031 0.0007 0.2206 -0.0002 -0.0015 0.0000 0.0018 -0.0001 0.0001 -0.0001 -0.0086 -0.0060 0.0001 0.0001 -0.0004 0.0003 0.0151 0.0097 -0.0196 0.0019 46. (0.15546) BD*( 2) C 2- C 3 ( 63.79%) 0.7987* C 2 s( 0.02%)p99.99( 99.88%)d 5.86( 0.10%) 0.0000 0.0131 0.0009 0.0000 0.0001 -0.0087 -0.0006 -0.0003 0.0000 -0.0321 -0.0001 -0.0003 -0.0001 -0.9987 -0.0193 0.0035 0.0010 -0.0005 -0.0003 -0.0279 -0.0048 0.0145 -0.0021 -0.0003 0.0001 -0.0012 0.0003 ( 36.21%) -0.6017* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0006 0.0004 -0.0001 -0.0002 -0.0078 -0.0004 0.0000 0.0003 -0.0179 -0.0023 -0.0001 0.0001 -0.9996 -0.0087 0.0022 0.0013 0.0003 0.0005 0.0153 -0.0031 -0.0021 -0.0002 0.0001 0.0002 0.0004 -0.0001 47. (0.07387) BD*( 1) C 2- C 14 ( 48.74%) 0.6982* C 2 s( 27.35%)p 2.65( 72.53%)d 0.00( 0.13%) 0.0000 -0.5229 -0.0067 0.0023 0.0003 0.5909 -0.0049 -0.0025 -0.0004 0.6121 -0.0206 0.0018 -0.0017 -0.0317 -0.0010 -0.0002 0.0001 -0.0234 -0.0076 0.0009 0.0005 0.0023 0.0002 0.0045 -0.0012 0.0249 -0.0067 ( 51.26%) -0.7159* C 14 s( 35.54%)p 1.81( 64.36%)d 0.00( 0.09%) 0.0000 -0.5955 0.0282 0.0033 -0.0007 -0.5785 0.0232 -0.0090 -0.0025 -0.5521 0.0136 -0.0070 -0.0003 0.0582 -0.0011 0.0015 -0.0009 -0.0201 -0.0005 0.0058 -0.0020 0.0054 -0.0019 -0.0002 0.0003 0.0209 -0.0026 48. (0.02693) BD*( 1) C 3- C 4 ( 47.60%) 0.6899* C 3 s( 33.05%)p 2.02( 66.88%)d 0.00( 0.07%) 0.0000 -0.5749 -0.0027 -0.0032 -0.0003 -0.5917 0.0067 -0.0022 -0.0013 -0.5642 -0.0060 -0.0033 -0.0021 0.0151 -0.0004 0.0001 0.0000 -0.0120 -0.0119 0.0002 0.0001 0.0008 -0.0001 0.0002 -0.0002 0.0193 -0.0030 ( 52.40%) -0.7239* C 4 s( 34.13%)p 1.93( 65.74%)d 0.00( 0.13%) 0.0000 -0.5841 0.0067 0.0000 0.6068 -0.0139 0.0043 0.0009 0.5371 0.0168 0.0077 0.0016 -0.0119 0.0001 -0.0002 0.0000 -0.0222 -0.0088 0.0006 0.0001 0.0007 0.0000 0.0015 -0.0013 0.0264 -0.0047 49. (0.02523) BD*( 1) C 3- C 8 ( 47.84%) 0.6916* C 3 s( 32.54%)p 2.07( 67.39%)d 0.00( 0.07%) 0.0000 -0.5704 -0.0062 0.0000 0.0007 -0.2036 0.0103 0.0029 0.0004 0.7951 -0.0057 0.0007 0.0011 -0.0123 -0.0001 0.0000 0.0001 0.0042 0.0056 0.0002 -0.0001 0.0002 0.0001 0.0125 0.0101 0.0201 -0.0033 ( 52.16%) -0.7222* C 8 s( 34.04%)p 1.93( 65.86%)d 0.00( 0.11%) 0.0000 -0.5834 0.0012 -0.0002 0.0005 0.2233 -0.0167 0.0021 -0.0001 -0.7799 -0.0021 -0.0106 -0.0015 0.0054 0.0004 0.0001 0.0000 0.0076 0.0046 0.0001 -0.0002 0.0005 0.0000 0.0207 0.0063 0.0224 -0.0036 50. (0.01243) BD*( 1) C 4- C 5 ( 49.93%) 0.7066* C 4 s( 36.46%)p 1.74( 63.38%)d 0.00( 0.15%) 0.0000 0.6038 -0.0057 0.0002 0.7668 -0.0239 0.0032 0.0037 -0.2083 -0.0413 -0.0061 -0.0013 -0.0081 0.0008 0.0000 0.0000 -0.0165 -0.0042 -0.0007 0.0001 -0.0001 0.0002 0.0152 0.0081 -0.0300 0.0069 ( 50.07%) -0.7076* C 5 s( 36.12%)p 1.77( 63.76%)d 0.00( 0.12%) 0.0000 0.6007 -0.0202 0.0019 0.0001 -0.7560 -0.0077 -0.0108 -0.0026 0.2527 0.0444 0.0000 0.0010 0.0060 -0.0003 0.0001 0.0000 -0.0085 -0.0056 -0.0006 0.0001 -0.0001 0.0002 0.0207 0.0062 -0.0241 0.0046 51. (0.17873) BD*( 2) C 4- C 5 ( 54.05%) 0.7352* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0005 -0.0001 0.0000 0.0125 -0.0001 -0.0001 0.0000 0.0086 0.0001 -0.0002 0.0000 0.9994 0.0076 -0.0159 -0.0014 -0.0001 0.0001 0.0148 0.0059 -0.0196 0.0019 0.0003 0.0001 -0.0001 -0.0001 ( 45.95%) -0.6779* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0113 -0.0002 -0.0002 0.0000 0.0096 -0.0003 -0.0001 0.0000 0.9993 -0.0160 -0.0139 0.0006 -0.0004 0.0001 -0.0220 0.0002 -0.0118 0.0035 -0.0001 0.0000 0.0006 0.0000 52. (0.01277) BD*( 1) C 4- H 13 ( 38.19%) 0.6180* C 4 s( 29.11%)p 2.43( 70.84%)d 0.00( 0.05%) 0.0000 -0.5394 -0.0102 0.0000 0.2037 0.0149 0.0009 0.0002 -0.8165 -0.0045 -0.0013 0.0018 0.0047 0.0000 0.0000 0.0000 0.0079 0.0029 0.0000 -0.0001 0.0003 0.0000 0.0119 0.0079 0.0161 -0.0026 ( 61.81%) -0.7862* H 13 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0008 0.0011 -0.0028 0.0269 -0.0002 53. (0.01457) BD*( 1) C 5- C 6 ( 49.80%) 0.7057* C 5 s( 34.84%)p 1.87( 65.05%)d 0.00( 0.11%) 0.0000 -0.5902 0.0106 0.0025 0.0002 -0.2089 -0.0425 0.0041 0.0000 0.7777 0.0033 0.0088 0.0017 -0.0050 0.0004 -0.0002 0.0000 0.0051 0.0046 0.0002 -0.0002 0.0006 -0.0001 0.0221 0.0055 0.0233 -0.0045 ( 50.20%) -0.7085* C 6 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0000 -0.5976 0.0110 0.0007 -0.0001 0.1644 -0.0355 0.0056 0.0000 -0.7828 -0.0221 -0.0078 -0.0004 0.0067 0.0007 0.0000 0.0000 0.0151 0.0006 0.0001 -0.0002 0.0004 0.0000 0.0189 0.0067 0.0223 -0.0047 54. (0.01396) BD*( 1) C 5- H 12 ( 37.76%) 0.6145* C 5 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.04%) 0.0000 -0.5375 -0.0259 -0.0005 -0.0001 -0.6174 0.0114 0.0009 0.0019 -0.5730 0.0119 -0.0001 0.0020 0.0126 -0.0002 0.0000 0.0000 -0.0157 -0.0061 0.0004 0.0000 0.0004 0.0000 -0.0011 -0.0001 0.0124 -0.0017 ( 62.24%) -0.7889* H 12 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0002 0.0014 0.0182 0.0181 -0.0004 55. (0.01445) BD*( 1) C 6- C 7 ( 50.24%) 0.7088* C 6 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.12%) 0.0000 0.5975 -0.0111 0.0011 -0.0001 -0.5577 0.0182 -0.0097 -0.0004 -0.5732 -0.0376 -0.0042 -0.0002 0.0125 0.0002 0.0001 0.0000 0.0236 0.0062 -0.0008 0.0001 -0.0006 0.0000 0.0055 -0.0023 -0.0225 0.0049 ( 49.76%) -0.7054* C 7 s( 34.81%)p 1.87( 65.07%)d 0.00( 0.11%) 0.0000 0.5899 -0.0129 -0.0002 -0.0002 0.5941 0.0391 0.0018 0.0007 0.5437 -0.0192 0.0096 0.0013 -0.0130 -0.0002 -0.0001 0.0000 0.0221 0.0070 -0.0007 0.0000 -0.0008 0.0000 -0.0051 0.0019 -0.0230 0.0044 56. (0.01166) BD*( 1) C 6- H 11 ( 38.14%) 0.6176* C 6 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.05%) 0.0000 -0.5330 -0.0185 0.0004 0.0000 -0.8119 0.0172 0.0045 0.0007 0.2356 -0.0049 -0.0016 -0.0003 0.0069 -0.0002 0.0000 0.0000 0.0094 0.0034 0.0003 0.0000 -0.0001 -0.0001 -0.0150 -0.0053 0.0113 -0.0010 ( 61.86%) -0.7865* H 11 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0003 0.0010 0.0249 -0.0072 -0.0002 57. (0.01224) BD*( 1) C 7- C 8 ( 50.37%) 0.7097* C 7 s( 36.04%)p 1.77( 63.84%)d 0.00( 0.12%) 0.0000 -0.6002 0.0146 0.0001 0.0001 0.7737 0.0254 0.0084 0.0028 -0.1943 0.0352 -0.0060 -0.0009 -0.0073 -0.0007 0.0000 0.0000 0.0165 0.0027 0.0005 0.0000 0.0001 -0.0002 -0.0175 -0.0071 0.0239 -0.0041 ( 49.63%) -0.7045* C 8 s( 36.87%)p 1.71( 63.02%)d 0.00( 0.10%) 0.0000 -0.6069 0.0203 0.0011 -0.0005 -0.7562 0.0006 -0.0049 -0.0030 0.2378 -0.0416 -0.0038 0.0011 0.0052 0.0004 0.0001 0.0000 0.0060 0.0061 0.0006 -0.0001 0.0001 -0.0002 -0.0206 -0.0059 0.0218 -0.0035 58. (0.18158) BD*( 2) C 7- C 8 ( 46.00%) 0.6783* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0120 -0.0002 -0.0001 0.0000 0.0110 -0.0002 -0.0002 0.0000 0.9993 -0.0131 -0.0148 0.0005 0.0001 -0.0001 -0.0123 -0.0018 0.0219 -0.0031 -0.0004 0.0000 -0.0002 0.0001 ( 54.00%) -0.7348* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0011 -0.0001 -0.0002 -0.0001 0.0112 0.0002 0.0002 0.0001 0.0109 0.0000 -0.0001 0.0000 0.9995 0.0065 -0.0142 0.0002 0.0002 0.0000 0.0225 0.0030 0.0080 -0.0053 0.0002 0.0001 -0.0006 0.0001 59. (0.01388) BD*( 1) C 7- H 10 ( 37.73%) 0.6142* C 7 s( 29.04%)p 2.44( 70.92%)d 0.00( 0.04%) 0.0000 -0.5384 -0.0226 -0.0002 -0.0003 -0.2122 0.0035 -0.0002 0.0004 0.8148 -0.0153 0.0000 -0.0025 -0.0065 0.0001 0.0000 0.0000 0.0071 0.0030 0.0000 -0.0001 0.0003 0.0000 0.0139 0.0054 0.0120 -0.0013 ( 62.27%) -0.7891* H 10 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0005 0.0014 0.0060 -0.0248 0.0002 60. (0.01226) BD*( 1) C 8- H 9 ( 38.20%) 0.6181* C 8 s( 28.95%)p 2.45( 71.00%)d 0.00( 0.05%) 0.0000 -0.5378 -0.0177 -0.0006 0.0000 0.6131 0.0187 0.0013 -0.0014 0.5775 -0.0030 -0.0028 -0.0015 -0.0138 0.0001 0.0001 0.0000 -0.0153 -0.0072 0.0004 0.0001 0.0004 0.0001 -0.0034 0.0013 0.0140 -0.0020 ( 61.80%) -0.7861* H 9 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0011 0.0009 -0.0170 -0.0223 0.0006 61. (0.06196) BD*( 1) C 14- O 15 ( 65.77%) 0.8110* C 14 s( 28.76%)p 2.47( 71.09%)d 0.01( 0.15%) 0.0000 0.5357 0.0240 0.0044 -0.0013 0.0316 -0.0404 -0.0031 0.0014 -0.5442 -0.0170 0.0035 -0.0011 0.6404 0.0421 -0.0008 0.0033 0.0056 -0.0003 -0.0028 -0.0084 -0.0281 -0.0055 -0.0073 0.0001 0.0208 0.0088 ( 34.23%) -0.5851* O 15 s( 33.07%)p 2.01( 66.49%)d 0.01( 0.44%) 0.0000 0.5751 -0.0068 -0.0002 0.0002 0.5295 -0.0055 -0.0008 -0.0003 -0.0871 0.0023 -0.0028 0.0004 -0.6137 0.0149 0.0028 -0.0001 0.0087 0.0002 -0.0465 -0.0016 -0.0123 -0.0010 0.0125 0.0001 0.0430 0.0018 62. (0.18906) BD*( 2) C 14- O 15 ( 69.08%) 0.8311* C 14 s( 6.04%)p15.52( 93.74%)d 0.04( 0.22%) 0.0000 0.2452 0.0157 0.0007 0.0008 -0.7431 0.0067 0.0070 -0.0031 0.5453 -0.0356 -0.0074 0.0039 0.2931 0.0210 -0.0014 0.0004 0.0020 -0.0014 -0.0349 -0.0008 0.0236 -0.0060 0.0163 0.0010 0.0094 0.0038 ( 30.92%) -0.5561* O 15 s( 7.19%)p12.86( 92.44%)d 0.05( 0.37%) 0.0000 0.2681 -0.0024 -0.0002 0.0001 -0.5063 0.0073 -0.0036 0.0008 0.7629 -0.0088 0.0013 -0.0009 -0.2931 0.0067 0.0018 0.0002 0.0068 0.0000 0.0177 -0.0001 -0.0481 -0.0012 -0.0246 0.0000 0.0209 0.0008 63. (0.09532) BD*( 1) C 14- O 16 ( 67.51%) 0.8216* C 14 s( 29.41%)p 2.39( 70.43%)d 0.01( 0.16%) 0.0000 0.5422 0.0109 0.0027 -0.0003 -0.3291 -0.0188 0.0008 -0.0007 -0.3139 -0.0190 -0.0006 0.0001 -0.7041 -0.0318 -0.0058 0.0020 0.0061 -0.0031 0.0212 0.0047 0.0202 0.0046 0.0000 0.0003 0.0242 0.0099 ( 32.49%) -0.5700* O 16 s( 34.54%)p 1.89( 65.17%)d 0.01( 0.29%) 0.0000 0.5877 -0.0051 0.0005 -0.0001 0.2554 -0.0016 -0.0015 -0.0001 0.2441 -0.0014 -0.0016 -0.0002 0.7258 -0.0110 0.0034 -0.0014 0.0073 -0.0010 0.0184 0.0011 0.0179 0.0012 0.0003 -0.0001 0.0465 0.0025 64. (0.00961) BD*( 1) O 16- H 17 ( 23.37%) 0.4835* O 16 s( 21.29%)p 3.68( 78.40%)d 0.01( 0.30%) 0.0000 -0.4614 -0.0024 0.0026 -0.0001 0.6526 -0.0110 -0.0024 0.0006 0.5951 -0.0097 -0.0025 0.0006 -0.0581 -0.0193 -0.0063 0.0001 -0.0396 0.0004 0.0272 -0.0004 0.0245 -0.0003 -0.0040 0.0001 0.0106 0.0026 ( 76.63%) -0.8754* H 17 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0052 -0.0002 -0.0226 -0.0208 0.0013 65. (0.00353) RY ( 1) C 1 s( 1.10%)p85.22( 93.36%)d 5.06( 5.54%) 0.0000 0.0054 0.1043 -0.0057 0.0031 -0.0185 0.8909 -0.0201 0.0064 -0.0130 0.3707 0.0095 0.0022 -0.0005 0.0324 -0.0202 -0.0019 -0.0257 0.1527 -0.0042 -0.0067 0.0106 0.0020 0.0779 -0.1565 -0.0171 -0.0189 66. (0.00071) RY ( 2) C 1 s( 2.15%)p37.09( 79.67%)d 8.47( 18.18%) 0.0000 -0.0014 0.1451 -0.0202 0.0022 0.0018 -0.0387 0.0198 -0.0042 -0.0006 -0.0368 -0.0696 0.0255 -0.0140 0.8432 -0.2742 0.0388 -0.0423 0.0086 -0.2747 -0.0589 0.2785 0.1344 -0.0507 0.0183 -0.0497 0.0074 67. (0.00054) RY ( 3) C 1 s( 46.76%)p 0.75( 35.01%)d 0.39( 18.23%) 0.0000 -0.0104 0.6816 -0.0490 -0.0222 0.0053 0.1178 0.2378 -0.0317 -0.0086 -0.3610 -0.3048 0.1547 0.0062 -0.1763 0.0074 -0.0180 -0.1386 0.0418 0.1001 -0.0237 0.0573 -0.0774 -0.2642 0.1314 -0.2147 0.0912 68. (0.00024) RY ( 4) C 1 s( 4.78%)p11.78( 56.30%)d 8.14( 38.92%) 0.0000 -0.0057 -0.1077 0.1886 0.0242 0.0167 0.3393 -0.2782 -0.0793 -0.0172 -0.5796 0.1520 -0.0624 -0.0005 0.0098 -0.0199 0.0151 0.1769 -0.1600 -0.0503 0.0053 0.0515 -0.0005 -0.2712 0.1920 0.4089 -0.2225 69. (0.00019) RY ( 5) C 1 s( 0.48%)p37.01( 17.94%)d99.99( 81.57%) 0.0000 -0.0019 0.0229 0.0569 -0.0329 -0.0053 0.0332 0.0079 -0.0596 0.0030 0.0503 -0.1796 0.0522 -0.0185 0.2226 0.2950 0.0167 0.1010 -0.0424 -0.1664 0.1701 -0.7615 0.3394 -0.1860 0.1187 -0.0563 0.0124 70. (0.00015) RY ( 6) C 1 s( 2.30%)p 8.04( 18.49%)d34.42( 79.20%) 0.0000 -0.0013 0.1361 -0.0541 0.0393 0.0193 -0.0059 -0.0868 0.0089 -0.0015 -0.3266 0.2282 -0.0344 -0.0006 0.1164 0.0560 -0.0169 -0.6421 0.1933 0.1089 -0.0175 -0.2618 0.0820 0.4144 -0.2064 0.1931 -0.0579 71. (0.00007) RY ( 7) C 1 s( 31.04%)p 1.40( 43.53%)d 0.82( 25.42%) 72. (0.00003) RY ( 8) C 1 s( 1.84%)p33.93( 62.48%)d19.37( 35.67%) 73. (0.00003) RY ( 9) C 1 s( 0.48%)p67.47( 32.08%)d99.99( 67.44%) 74. (0.00002) RY (10) C 1 s( 11.45%)p 2.50( 28.64%)d 5.23( 59.91%) 75. (0.00002) RY (11) C 1 s( 36.63%)p 0.97( 35.41%)d 0.76( 27.96%) 76. (0.00001) RY (12) C 1 s( 47.01%)p 0.48( 22.42%)d 0.65( 30.57%) 77. (0.00001) RY (13) C 1 s( 1.14%)p64.67( 73.88%)d21.86( 24.98%) 78. (0.00000) RY (14) C 1 s( 2.15%)p31.40( 67.37%)d14.20( 30.48%) 79. (0.00000) RY (15) C 1 s( 14.58%)p 1.65( 24.04%)d 4.21( 61.38%) 80. (0.00000) RY (16) C 1 s( 0.92%)p49.24( 45.53%)d57.89( 53.54%) 81. (0.00000) RY (17) C 1 s( 1.29%)p32.92( 42.56%)d43.43( 56.15%) 82. (0.00000) RY (18) C 1 s( 0.21%)p17.89( 3.76%)d99.99( 96.03%) 83. (0.00000) RY (19) C 1 s( 59.58%)p 0.32( 19.16%)d 0.36( 21.26%) 84. (0.00000) RY (20) C 1 s( 0.31%)p76.52( 23.72%)d99.99( 75.97%) 85. (0.00000) RY (21) C 1 s( 5.36%)p10.96( 58.72%)d 6.71( 35.93%) 86. (0.00000) RY (22) C 1 s( 28.43%)p 0.58( 16.39%)d 1.94( 55.18%) 87. (0.00679) RY ( 1) C 2 s( 2.46%)p38.22( 93.99%)d 1.44( 3.55%) 0.0000 -0.0163 0.1556 0.0109 -0.0013 0.0087 0.4159 -0.0293 -0.0074 0.0176 0.8537 -0.0297 0.0066 -0.0053 0.1887 -0.0163 0.0067 0.0721 0.1334 0.0558 -0.0385 0.0500 -0.0322 -0.0088 0.0477 -0.0388 0.0226 88. (0.00492) RY ( 2) C 2 s( 0.06%)p99.99( 95.79%)d68.27( 4.15%) 0.0000 0.0029 0.0073 0.0234 -0.0001 -0.0006 -0.0636 -0.0012 0.0109 -0.0033 -0.1889 0.0077 0.0051 -0.0170 0.9555 0.0646 -0.0204 -0.0117 -0.0616 0.0495 -0.1120 0.1180 -0.0813 -0.0041 -0.0181 -0.0300 0.0282 89. (0.00119) RY ( 3) C 2 s( 20.48%)p 1.82( 37.26%)d 2.06( 42.26%) 0.0000 0.0016 0.4525 0.0020 0.0071 0.0067 0.4987 0.0391 -0.0543 -0.0002 -0.3212 -0.0351 -0.0527 -0.0134 -0.0887 0.0648 0.0044 0.0668 -0.1649 0.5320 -0.0185 -0.0841 -0.1391 -0.1638 -0.1680 -0.1435 0.0740 90. (0.00096) RY ( 4) C 2 s( 6.28%)p 4.77( 29.95%)d10.16( 63.78%) 0.0000 0.0034 0.2504 0.0001 -0.0088 0.0055 0.3939 -0.0159 -0.0300 0.0005 -0.2142 -0.0752 -0.0650 0.0225 0.0094 -0.2902 0.0502 0.0342 -0.0203 -0.6870 0.0078 0.3293 0.1580 -0.1439 -0.0903 -0.0418 -0.0123 91. (0.00069) RY ( 5) C 2 s( 24.11%)p 0.35( 8.46%)d 2.80( 67.43%) 0.0000 0.0118 0.4304 -0.2360 -0.0041 -0.0130 -0.1498 0.1432 0.1457 -0.0005 0.0884 0.0384 -0.0630 0.0017 -0.0141 -0.0788 0.0253 -0.1060 -0.4952 0.0302 -0.0001 0.1456 -0.0340 0.2012 0.3637 0.4181 -0.2170 92. (0.00059) RY ( 6) C 2 s( 28.41%)p 1.52( 43.32%)d 0.99( 28.27%) 0.0000 -0.0073 0.4037 0.3473 0.0220 0.0109 -0.4296 -0.3212 -0.1859 0.0008 0.1470 0.2509 0.0903 0.0028 -0.0390 -0.1268 0.0235 0.2381 -0.2160 -0.0195 -0.0342 0.0830 0.0472 0.1247 -0.2943 -0.2123 0.1463 93. (0.00032) RY ( 7) C 2 s( 1.37%)p10.16( 13.94%)d61.74( 84.69%) 0.0000 0.0232 0.1124 -0.0169 -0.0165 0.0079 0.0141 -0.3202 0.0329 -0.0073 0.0032 0.1626 0.0022 -0.0050 0.0788 -0.0071 -0.0522 0.0485 0.1288 -0.1027 -0.0627 -0.4496 -0.0109 -0.3426 -0.2967 0.5727 -0.2792 94. (0.00023) RY ( 8) C 2 s( 2.86%)p11.14( 31.82%)d22.86( 65.32%) 0.0000 -0.0071 0.1497 0.0766 -0.0155 -0.0037 0.0101 0.0555 -0.1191 0.0085 -0.0290 -0.5162 -0.1159 -0.0064 0.0917 -0.0901 -0.0583 0.1403 -0.0608 -0.1822 -0.0562 -0.6382 0.1137 0.3890 0.0911 -0.1164 0.0020 95. (0.00022) RY ( 9) C 2 s( 27.33%)p 1.62( 44.22%)d 1.04( 28.45%) 0.0000 0.0077 0.1768 0.4907 -0.0344 -0.0077 -0.0148 0.4834 -0.4232 -0.0064 -0.0020 0.1110 0.1290 0.0001 0.0079 0.0044 -0.0043 -0.4467 0.2119 -0.0089 -0.0350 -0.0300 0.0323 -0.0078 0.0269 0.1725 -0.0793 96. (0.00015) RY (10) C 2 s( 3.51%)p 2.93( 10.30%)d24.55( 86.19%) 0.0000 0.0095 -0.0027 0.1701 -0.0779 -0.0014 0.1206 -0.0658 -0.0882 0.0067 -0.0995 0.0671 -0.1590 0.0064 -0.0353 0.1811 -0.0505 0.2749 0.1996 -0.1350 0.2707 0.1403 -0.6526 0.4066 0.0039 0.1920 -0.0846 97. (0.00011) RY (11) C 2 s( 31.95%)p 0.56( 17.91%)d 1.57( 50.15%) 0.0000 0.0004 -0.2320 0.5154 -0.0032 0.0085 0.0140 0.2928 0.2306 0.0013 0.0533 -0.1579 0.0910 -0.0009 -0.0031 -0.0617 0.0019 0.4375 -0.3637 -0.0084 0.0929 -0.0141 -0.0660 -0.3674 0.1018 0.1373 0.0178 98. (0.00010) RY (12) C 2 s( 5.75%)p 2.54( 14.64%)d13.83( 79.60%) 0.0000 -0.0093 0.2142 -0.0686 0.0829 0.0039 -0.2114 -0.1546 0.0093 -0.0046 0.0602 -0.2132 0.1531 0.0033 0.0048 -0.0038 -0.0719 -0.3148 -0.0035 -0.1762 0.2921 -0.1471 -0.4843 -0.4374 0.2407 -0.2421 0.1283 99. (0.00008) RY (13) C 2 s( 11.98%)p 3.64( 43.66%)d 3.70( 44.36%) 100. (0.00007) RY (14) C 2 s( 1.06%)p54.46( 57.73%)d38.88( 41.21%) 101. (0.00004) RY (15) C 2 s( 10.38%)p 5.32( 55.28%)d 3.31( 34.34%) 102. (0.00003) RY (16) C 2 s( 0.61%)p10.91( 6.70%)d99.99( 92.69%) 103. (0.00001) RY (17) C 2 s( 7.75%)p 9.85( 76.35%)d 2.05( 15.90%) 104. (0.00001) RY (18) C 2 s( 14.00%)p 4.21( 58.92%)d 1.94( 27.09%) 105. (0.00000) RY (19) C 2 s( 61.61%)p 0.35( 21.56%)d 0.27( 16.82%) 106. (0.00000) RY (20) C 2 s( 34.02%)p 0.87( 29.49%)d 1.07( 36.49%) 107. (0.00000) RY (21) C 2 s( 2.13%)p39.05( 83.32%)d 6.82( 14.54%) 108. (0.00000) RY (22) C 2 s( 2.02%)p12.66( 25.61%)d35.79( 72.37%) 109. (0.00726) RY ( 1) C 3 s( 4.80%)p18.70( 89.86%)d 1.11( 5.34%) 0.0000 -0.0033 0.2192 -0.0012 -0.0002 -0.0179 -0.6804 -0.0930 -0.0142 0.0094 0.6527 -0.0156 0.0048 -0.0013 0.0054 0.0032 0.0000 0.0289 -0.0218 -0.0049 -0.0009 0.0004 -0.0021 -0.0236 -0.2078 0.0782 -0.0468 110. (0.00576) RY ( 2) C 3 s( 1.54%)p59.57( 91.86%)d 4.28( 6.59%) 0.0000 0.0040 0.1151 -0.0464 0.0014 -0.0099 -0.6486 0.0497 0.0273 0.0015 -0.7004 0.0606 0.0116 0.0022 0.0166 0.0012 0.0024 0.0063 0.2489 0.0097 -0.0002 -0.0021 -0.0009 -0.0254 0.0189 0.0471 -0.0251 111. (0.00071) RY ( 3) C 3 s( 1.42%)p28.59( 40.55%)d40.92( 58.03%) 0.0000 -0.0007 0.1181 -0.0064 -0.0137 -0.0006 0.0395 -0.0833 -0.0033 0.0004 0.0015 0.0180 0.0147 0.0062 0.6292 -0.0075 0.0207 -0.0019 -0.0006 0.7249 -0.2182 0.0616 0.0429 0.0073 0.0219 -0.0301 0.0099 112. (0.00054) RY ( 4) C 3 s( 24.18%)p 1.88( 45.35%)d 1.26( 30.46%) 0.0000 0.0066 0.4088 -0.2732 0.0005 -0.0004 0.0662 -0.3249 -0.0241 0.0043 -0.0280 -0.5643 0.1499 0.0000 -0.0343 0.0150 -0.0028 -0.0375 -0.0379 -0.0596 -0.0005 -0.1327 -0.0317 -0.2835 0.4195 0.1248 -0.0876 113. (0.00050) RY ( 5) C 3 s( 0.53%)p 7.79( 4.11%)d99.99( 95.37%) 0.0000 0.0014 0.0561 -0.0460 0.0016 -0.0003 0.0057 0.0013 0.0039 0.0008 0.0017 -0.0835 0.0245 0.0004 -0.1761 -0.0490 -0.0007 0.0105 0.0059 0.0843 0.1152 0.9248 0.2645 -0.0592 0.0601 0.0080 -0.0267 114. (0.00047) RY ( 6) C 3 s( 5.11%)p 5.04( 25.77%)d13.53( 69.12%) 0.0000 -0.0002 0.1353 0.1768 -0.0390 -0.0091 -0.0575 0.3420 -0.1598 0.0017 0.0200 0.3313 -0.0363 -0.0003 0.0187 -0.0007 -0.0008 0.4311 -0.3421 -0.0115 -0.0128 -0.0217 0.0026 -0.4958 0.3756 -0.0187 -0.0179 115. (0.00044) RY ( 7) C 3 s( 43.27%)p 1.15( 49.82%)d 0.16( 6.91%) 0.0000 -0.0040 0.6324 0.1764 0.0404 -0.0047 0.1619 -0.4329 0.0752 0.0014 -0.0726 0.5031 0.0441 0.0002 -0.1260 -0.0498 -0.0162 -0.0258 -0.0193 -0.0631 0.0271 0.0109 -0.0119 0.1819 -0.0380 -0.1562 0.0644 116. (0.00029) RY ( 8) C 3 s( 4.78%)p 2.81( 13.41%)d17.11( 81.81%) 0.0000 -0.0146 0.0497 0.2123 0.0064 -0.0079 0.0385 0.1984 0.0064 -0.0001 0.1708 0.0393 0.2446 -0.0016 0.0508 -0.0005 -0.0026 -0.3635 0.5863 -0.0599 -0.0205 0.0016 -0.0115 -0.3808 0.1254 -0.3690 0.2029 117. (0.00027) RY ( 9) C 3 s( 1.18%)p46.15( 54.31%)d37.82( 44.51%) 0.0000 -0.0002 0.1014 -0.0383 0.0036 -0.0017 0.0335 0.2130 0.0255 -0.0009 0.0212 -0.0611 0.0381 0.0142 -0.6325 -0.2904 -0.0758 0.0453 0.0836 0.6048 0.1040 -0.2294 0.0479 0.0084 -0.0660 -0.0030 -0.0111 118. (0.00018) RY (10) C 3 s( 13.59%)p 2.06( 27.96%)d 4.30( 58.46%) 0.0000 -0.0160 0.1679 0.3272 0.0189 -0.0082 -0.0033 0.0333 -0.0458 0.0028 -0.1203 -0.4954 -0.0503 -0.0004 0.0261 0.1098 0.0341 0.3958 -0.1077 -0.0322 0.0347 0.0007 0.0150 0.0369 -0.3401 -0.4737 0.2690 119. (0.00016) RY (11) C 3 s( 26.77%)p 1.61( 43.20%)d 1.12( 30.02%) 0.0000 0.0092 0.4728 -0.2096 -0.0139 -0.0042 0.2079 0.5662 0.0255 -0.0027 0.0118 -0.0595 0.0497 -0.0045 0.1895 -0.1515 -0.0504 0.0983 0.1796 -0.2026 -0.1169 0.0709 -0.1416 0.1313 -0.2761 0.2409 -0.1644 120. (0.00010) RY (12) C 3 s( 0.74%)p99.99( 78.23%)d28.35( 21.02%) 0.0000 0.0038 0.0834 -0.0170 0.0125 -0.0011 0.0579 0.1240 0.0732 -0.0076 0.0649 0.0586 0.1547 0.0049 -0.1028 0.8194 0.2113 0.1728 0.2060 0.1422 0.1915 -0.0566 0.1242 0.1705 0.0952 0.1167 -0.1034 121. (0.00008) RY (13) C 3 s( 3.99%)p 7.68( 30.62%)d16.41( 65.40%) 122. (0.00002) RY (14) C 3 s( 12.82%)p 0.80( 10.29%)d 6.00( 76.89%) 123. (0.00001) RY (15) C 3 s( 15.99%)p 3.60( 57.64%)d 1.65( 26.37%) 124. (0.00001) RY (16) C 3 s( 15.82%)p 0.48( 7.54%)d 4.85( 76.64%) 125. (0.00001) RY (17) C 3 s( 23.98%)p 2.25( 53.88%)d 0.92( 22.15%) 126. (0.00001) RY (18) C 3 s( 67.10%)p 0.27( 18.31%)d 0.22( 14.59%) 127. (0.00000) RY (19) C 3 s( 0.36%)p99.99( 79.95%)d55.46( 19.69%) 128. (0.00000) RY (20) C 3 s( 19.35%)p 1.77( 34.19%)d 2.40( 46.46%) 129. (0.00000) RY (21) C 3 s( 11.88%)p 2.88( 34.20%)d 4.54( 53.93%) 130. (0.00000) RY (22) C 3 s( 0.92%)p 9.91( 9.10%)d98.00( 89.98%) 131. (0.00510) RY ( 1) C 4 s( 0.95%)p98.62( 93.96%)d 5.34( 5.09%) 0.0000 0.0219 0.0951 -0.0025 0.0104 -0.4125 0.0661 -0.0181 -0.0283 0.8730 0.0235 0.0329 0.0000 -0.0017 -0.0026 0.0005 0.0086 -0.1168 -0.0033 0.0034 -0.0005 -0.0002 -0.0133 -0.1887 -0.0304 0.0205 132. (0.00204) RY ( 2) C 4 s( 3.32%)p26.43( 87.62%)d 2.73( 9.06%) 0.0000 0.0166 0.1813 0.0001 0.0250 0.8647 0.0761 -0.0862 0.0047 0.3365 0.0184 0.0123 -0.0001 -0.0299 0.0037 0.0001 0.0190 -0.1666 0.0019 0.0055 -0.0025 0.0025 0.1566 -0.0724 -0.1634 0.0777 133. (0.00092) RY ( 3) C 4 s( 0.00%)p 1.00( 68.53%)d 0.46( 31.47%) 0.0000 0.0005 0.0022 -0.0019 0.0001 0.0198 0.0009 -0.0018 -0.0001 0.0109 -0.0068 0.0016 -0.0136 0.7606 -0.3256 -0.0047 0.0072 -0.0006 0.4545 0.1851 0.2688 0.0373 0.0004 0.0020 -0.0097 -0.0058 134. (0.00043) RY ( 4) C 4 s( 0.00%)p 1.00( 13.05%)d 6.66( 86.95%) 0.0000 -0.0005 0.0041 0.0015 0.0007 0.0183 0.0084 0.0091 0.0004 0.0098 -0.0200 0.0043 0.0167 0.3504 -0.0788 0.0159 0.0015 -0.0149 -0.7925 -0.1401 0.3850 -0.2641 -0.0478 0.0320 -0.0078 0.0165 135. (0.00033) RY ( 5) C 4 s( 0.43%)p36.40( 15.83%)d99.99( 83.74%) 0.0000 -0.0173 0.0617 0.0154 0.0051 0.0323 -0.0307 0.2760 -0.0015 0.0765 -0.2667 0.0532 -0.0012 -0.0154 0.0078 -0.0061 -0.0208 -0.0991 0.0391 0.0078 -0.0447 0.0278 -0.6460 0.4452 -0.3982 0.2206 136. (0.00026) RY ( 6) C 4 s( 5.77%)p 6.00( 34.61%)d10.33( 59.62%) 0.0000 -0.0155 0.2397 0.0035 -0.0041 -0.1273 -0.1173 0.4642 0.0046 -0.2091 0.0695 0.2279 0.0001 0.0049 0.0000 -0.0078 0.4292 -0.5096 -0.0105 0.0102 0.0003 0.0022 0.2200 -0.2499 -0.1880 0.0769 137. (0.00015) RY ( 7) C 4 s( 1.10%)p33.36( 36.57%)d56.84( 62.33%) 0.0000 0.0261 -0.0254 0.0982 -0.0061 0.0667 0.4385 0.2923 -0.0106 0.0098 0.2135 -0.1941 -0.0005 0.0107 -0.0040 -0.0014 -0.1808 -0.4662 0.0067 -0.0044 -0.0268 0.0195 -0.1681 0.1952 0.5139 -0.2041 138. (0.00010) RY ( 8) C 4 s( 1.36%)p14.30( 19.39%)d58.41( 79.25%) 0.0000 0.0248 0.0952 -0.0623 0.0270 0.0862 -0.1321 -0.2559 0.0041 0.0924 0.0478 0.3029 -0.0014 0.0150 -0.0064 -0.0027 0.6678 0.0771 -0.0089 -0.0110 -0.0551 0.0207 -0.2612 0.2403 0.3737 -0.2671 139. (0.00006) RY ( 9) C 4 s( 0.37%)p99.99( 72.19%)d73.65( 27.44%) 140. (0.00004) RY (10) C 4 s( 69.41%)p 0.33( 23.20%)d 0.11( 7.40%) 141. (0.00003) RY (11) C 4 s( 10.91%)p 3.90( 42.56%)d 4.27( 46.53%) 142. (0.00002) RY (12) C 4 s( 5.81%)p 7.24( 42.03%)d 8.98( 52.16%) 143. (0.00001) RY (13) C 4 s( 0.58%)p99.99( 58.92%)d70.32( 40.50%) 144. (0.00001) RY (14) C 4 s( 1.72%)p20.81( 35.79%)d36.32( 62.48%) 145. (0.00000) RY (15) C 4 s( 0.09%)p99.99( 49.38%)d99.99( 50.53%) 146. (0.00000) RY (16) C 4 s( 5.72%)p 4.58( 26.18%)d11.90( 68.10%) 147. (0.00000) RY (17) C 4 s( 0.40%)p99.99( 70.95%)d71.79( 28.65%) 148. (0.00000) RY (18) C 4 s( 1.87%)p35.69( 66.64%)d16.87( 31.50%) 149. (0.00000) RY (19) C 4 s( 0.33%)p20.61( 6.85%)d99.99( 92.81%) 150. (0.00000) RY (20) C 4 s( 75.88%)p 0.08( 6.01%)d 0.24( 18.11%) 151. (0.00000) RY (21) C 4 s( 14.29%)p 2.09( 29.82%)d 3.91( 55.88%) 152. (0.00585) RY ( 1) C 5 s( 0.14%)p99.99( 93.42%)d44.60( 6.44%) 0.0000 0.0209 0.0291 0.0120 0.0043 -0.0254 -0.6821 0.0400 0.0533 -0.0248 -0.6789 -0.0388 0.0235 0.0004 0.0130 0.0003 -0.0008 -0.0082 0.2402 -0.0017 -0.0014 -0.0005 -0.0021 -0.0032 0.0154 -0.0646 0.0467 153. (0.00164) RY ( 2) C 5 s( 0.37%)p99.99( 98.05%)d 4.20( 1.57%) 0.0000 -0.0016 0.0535 -0.0296 -0.0008 0.0296 -0.6471 0.2074 -0.1028 -0.0298 0.6832 -0.1597 0.1192 0.0001 0.0037 -0.0015 0.0001 -0.0587 0.0456 0.0035 0.0001 -0.0014 -0.0018 -0.0450 -0.0895 0.0039 -0.0112 154. (0.00054) RY ( 3) C 5 s( 0.09%)p99.99( 72.04%)d99.99( 27.87%) 0.0000 0.0002 0.0296 -0.0018 -0.0025 -0.0007 0.0158 0.0051 0.0055 -0.0001 0.0062 0.0016 -0.0006 0.0060 0.8085 0.2451 -0.0794 -0.0220 0.0157 -0.2280 0.1820 -0.4325 0.0748 0.0036 0.0009 0.0132 -0.0062 155. (0.00043) RY ( 4) C 5 s( 50.55%)p 0.11( 5.65%)d 0.87( 43.80%) 0.0000 0.0028 0.7108 0.0113 -0.0096 -0.0135 0.1213 -0.0998 0.0789 -0.0047 0.0385 0.0763 0.1321 -0.0001 -0.0253 -0.0004 -0.0003 -0.5436 0.3531 -0.0044 -0.0208 0.0416 0.0015 -0.0337 0.1106 0.0238 -0.0413 156. (0.00029) RY ( 5) C 5 s( 1.25%)p38.08( 47.70%)d40.75( 51.05%) 0.0000 0.0059 -0.0060 0.1063 0.0339 -0.0089 0.1246 0.3773 0.3560 0.0098 -0.0281 -0.2118 -0.3829 0.0000 -0.0044 -0.0004 0.0005 -0.1187 0.2022 -0.0067 -0.0033 0.0203 -0.0046 0.0539 -0.6651 0.0880 -0.0448 157. (0.00022) RY ( 6) C 5 s( 0.04%)p99.99( 7.31%)d99.99( 92.65%) 0.0000 0.0003 0.0011 0.0187 -0.0022 0.0001 0.0041 -0.0053 0.0094 0.0008 -0.0015 -0.0013 -0.0020 -0.0011 -0.2132 -0.1654 0.0134 -0.0406 0.0217 0.5288 0.3503 -0.6696 -0.2711 0.0018 -0.0011 0.0090 -0.0082 158. (0.00012) RY ( 7) C 5 s( 2.01%)p11.96( 24.08%)d36.69( 73.90%) 0.0000 0.0272 0.0133 -0.0845 0.1100 -0.0123 0.0838 0.4143 -0.2405 -0.0074 -0.0496 -0.0120 -0.0375 0.0003 0.0003 -0.0071 0.0033 0.2174 0.3028 0.0159 -0.0170 0.0088 -0.0077 0.0685 0.3057 0.6092 -0.3608 159. (0.00004) RY ( 8) C 5 s( 40.83%)p 0.09( 3.76%)d 1.36( 55.41%) 160. (0.00002) RY ( 9) C 5 s( 9.72%)p 5.94( 57.74%)d 3.35( 32.54%) 161. (0.00001) RY (10) C 5 s( 43.55%)p 0.61( 26.37%)d 0.69( 30.08%) 162. (0.00001) RY (11) C 5 s( 47.54%)p 0.39( 18.46%)d 0.72( 34.01%) 163. (0.00001) RY (12) C 5 s( 12.12%)p 2.99( 36.24%)d 4.26( 51.64%) 164. (0.00000) RY (13) C 5 s( 0.36%)p99.99( 56.16%)d99.99( 43.47%) 165. (0.00000) RY (14) C 5 s( 0.82%)p42.85( 35.29%)d77.59( 63.89%) 166. (0.00000) RY (15) C 5 s( 2.55%)p11.47( 29.22%)d26.79( 68.23%) 167. (0.00000) RY (16) C 5 s( 0.11%)p99.99( 47.01%)d99.99( 52.88%) 168. (0.00000) RY (17) C 5 s( 14.71%)p 2.69( 39.54%)d 3.11( 45.74%) 169. (0.00000) RY (18) C 5 s( 10.30%)p 5.20( 53.57%)d 3.51( 36.13%) 170. (0.00000) RY (19) C 5 s( 30.49%)p 0.97( 29.47%)d 1.31( 40.03%) 171. (0.00000) RY (20) C 5 s( 28.93%)p 1.31( 37.97%)d 1.14( 33.10%) 172. (0.00000) RY (21) C 5 s( 0.02%)p99.99( 40.48%)d99.99( 59.49%) 173. (0.00000) RY (22) C 5 s( 3.56%)p11.45( 40.72%)d15.66( 55.72%) 174. (0.00549) RY ( 1) C 6 s( 0.26%)p99.99( 93.02%)d25.86( 6.72%) 0.0000 -0.0204 0.0413 -0.0205 0.0074 0.0343 0.9199 -0.0203 -0.0470 -0.0090 -0.2822 -0.0139 0.0175 -0.0003 -0.0077 0.0004 0.0004 0.0116 0.1213 0.0017 -0.0001 0.0014 -0.0048 -0.0116 -0.1994 0.0925 -0.0623 175. (0.00140) RY ( 2) C 6 s( 0.43%)p99.99( 99.31%)d 0.62( 0.26%) 0.0000 -0.0008 -0.0210 0.0612 -0.0095 0.0113 -0.2762 -0.0052 -0.0695 0.0385 -0.9197 0.1324 -0.2159 -0.0005 0.0154 -0.0012 0.0029 -0.0317 -0.0290 -0.0003 0.0008 0.0000 0.0001 -0.0113 -0.0218 -0.0110 0.0085 176. (0.00040) RY ( 3) C 6 s( 0.04%)p 5.22( 0.23%)d99.99( 99.73%) 0.0000 0.0002 0.0208 -0.0018 0.0004 -0.0001 0.0026 0.0034 0.0017 0.0000 -0.0006 0.0025 -0.0005 0.0003 0.0274 0.0343 -0.0180 -0.0020 -0.0142 -0.2786 -0.0782 -0.9098 -0.2910 -0.0130 0.0153 0.0243 0.0051 177. (0.00038) RY ( 4) C 6 s( 32.63%)p 0.11( 3.73%)d 1.95( 63.64%) 0.0000 0.0042 0.5683 0.0556 -0.0139 -0.0031 0.0707 0.0597 0.0860 -0.0012 -0.0255 0.1417 0.0235 0.0001 -0.0067 -0.0057 0.0002 0.3315 -0.3443 0.0171 -0.0003 0.0220 0.0170 -0.5399 0.3283 0.0629 -0.0607 178. (0.00033) RY ( 5) C 6 s( 1.08%)p47.09( 50.97%)d44.30( 47.95%) 0.0000 0.0007 0.1005 -0.0261 0.0070 0.0031 -0.0002 -0.1517 -0.0769 0.0110 -0.0374 -0.6119 -0.3179 -0.0004 0.0562 0.0241 -0.0040 0.0737 0.5111 -0.0337 0.0054 0.0150 -0.0043 -0.1083 0.4468 0.0028 -0.0070 179. (0.00030) RY ( 6) C 6 s( 0.01%)p 1.00( 65.89%)d 0.52( 34.10%) 0.0000 0.0001 0.0009 0.0070 -0.0016 0.0003 -0.0092 -0.0144 -0.0073 0.0007 -0.0102 -0.0413 -0.0278 0.0041 -0.7681 -0.2279 0.1185 0.0053 0.0396 0.4995 -0.2264 -0.1861 0.0567 0.0033 0.0287 -0.0031 0.0011 180. (0.00011) RY ( 7) C 6 s( 24.31%)p 0.14( 3.42%)d 2.97( 72.27%) 0.0000 0.0254 0.3114 0.3658 0.1082 -0.0252 -0.0400 0.0587 -0.1636 0.0067 0.0246 -0.0234 0.0232 0.0001 0.0033 0.0014 0.0010 -0.2698 -0.0685 0.0059 -0.0044 0.0189 -0.0030 0.3998 0.1384 0.6149 -0.2961 181. (0.00003) RY ( 8) C 6 s( 35.21%)p 0.88( 30.90%)d 0.96( 33.88%) 182. (0.00002) RY ( 9) C 6 s( 30.95%)p 0.70( 21.60%)d 1.53( 47.45%) 183. (0.00001) RY (10) C 6 s( 7.22%)p 3.84( 27.71%)d 9.01( 65.07%) 184. (0.00001) RY (11) C 6 s( 10.65%)p 5.87( 62.47%)d 2.52( 26.88%) 185. (0.00000) RY (12) C 6 s( 24.60%)p 2.23( 54.76%)d 0.84( 20.64%) 186. (0.00000) RY (13) C 6 s( 14.46%)p 2.48( 35.87%)d 3.43( 49.67%) 187. (0.00000) RY (14) C 6 s( 18.70%)p 2.29( 42.79%)d 2.06( 38.51%) 188. (0.00000) RY (15) C 6 s( 3.55%)p10.30( 36.51%)d16.91( 59.94%) 189. (0.00000) RY (16) C 6 s( 1.13%)p71.21( 80.43%)d16.33( 18.45%) 190. (0.00000) RY (17) C 6 s( 83.00%)p 0.06( 4.75%)d 0.15( 12.25%) 191. (0.00000) RY (18) C 6 s( 4.76%)p10.67( 50.76%)d 9.35( 44.48%) 192. (0.00000) RY (19) C 6 s( 0.02%)p99.99( 4.46%)d99.99( 95.51%) 193. (0.00000) RY (20) C 6 s( 2.04%)p19.75( 40.39%)d28.15( 57.56%) 194. (0.00000) RY (21) C 6 s( 0.70%)p83.96( 58.48%)d58.60( 40.82%) 195. (0.00000) RY (22) C 6 s( 4.37%)p 7.26( 31.75%)d14.60( 63.87%) 196. (0.00581) RY ( 1) C 7 s( 0.25%)p99.99( 93.26%)d26.00( 6.49%) 0.0000 0.0226 0.0442 0.0052 0.0014 -0.0106 -0.1988 0.0397 0.0276 0.0344 0.9416 0.0217 -0.0481 -0.0002 -0.0085 -0.0013 -0.0001 0.0030 -0.1153 -0.0009 0.0046 -0.0013 0.0001 0.0105 -0.2132 -0.0634 0.0446 197. (0.00182) RY ( 2) C 7 s( 0.41%)p99.99( 98.46%)d 2.77( 1.13%) 0.0000 -0.0007 0.0477 0.0419 -0.0066 -0.0406 0.9292 -0.2277 0.1436 -0.0093 0.2122 -0.0022 0.0438 0.0007 -0.0123 0.0018 -0.0027 -0.0660 -0.0443 0.0025 -0.0010 0.0002 0.0017 -0.0186 0.0667 0.0122 -0.0015 198. (0.00056) RY ( 3) C 7 s( 0.08%)p99.99( 75.46%)d99.99( 24.46%) 0.0000 0.0000 0.0282 0.0000 -0.0024 -0.0001 0.0113 0.0044 -0.0021 0.0005 0.0049 0.0023 -0.0062 0.0051 0.8240 0.2629 -0.0784 0.0147 -0.0045 0.0549 0.0914 0.4597 -0.1461 0.0123 -0.0094 -0.0117 0.0016 199. (0.00052) RY ( 4) C 7 s( 53.57%)p 0.07( 3.97%)d 0.79( 42.45%) 0.0000 0.0021 0.7304 -0.0376 -0.0297 -0.0042 0.0406 0.0153 0.0539 0.0092 -0.1245 -0.0009 -0.1360 -0.0002 -0.0266 -0.0105 0.0039 0.2743 -0.1071 -0.0115 -0.0020 -0.0179 0.0036 0.4837 -0.3194 0.0128 -0.0353 200. (0.00030) RY ( 5) C 7 s( 1.23%)p39.34( 48.43%)d40.88( 50.34%) 0.0000 0.0035 -0.0711 0.0844 0.0113 -0.0110 0.0792 0.4545 0.4972 -0.0026 -0.0145 -0.0092 0.1543 -0.0001 -0.0019 -0.0024 -0.0035 -0.0756 0.5916 -0.0095 -0.0016 0.0054 -0.0156 -0.0016 -0.3788 0.0587 -0.0178 201. (0.00021) RY ( 6) C 7 s( 0.02%)p99.99( 6.05%)d99.99( 93.93%) 0.0000 0.0005 0.0011 -0.0094 0.0097 0.0001 -0.0052 -0.0064 0.0086 0.0002 -0.0024 0.0013 0.0027 0.0004 -0.2362 -0.0674 0.0004 0.0111 0.0125 0.8059 0.4517 0.2886 0.0409 0.0105 0.0005 -0.0082 -0.0190 202. (0.00011) RY ( 7) C 7 s( 8.43%)p 2.90( 24.43%)d 7.96( 67.14%) 0.0000 -0.0221 0.2485 -0.0138 -0.1480 0.0015 -0.0865 -0.2510 0.1011 -0.0013 0.0408 0.3725 -0.1520 0.0004 0.0039 -0.0017 -0.0031 -0.0069 0.4599 0.0039 -0.0063 -0.0190 0.0109 -0.0664 0.3114 -0.5172 0.3008 203. (0.00005) RY ( 8) C 7 s( 21.64%)p 1.99( 42.96%)d 1.64( 35.40%) 204. (0.00004) RY ( 9) C 7 s( 1.36%)p20.10( 27.33%)d52.44( 71.31%) 205. (0.00003) RY (10) C 7 s( 23.37%)p 1.75( 41.01%)d 1.52( 35.62%) 206. (0.00001) RY (11) C 7 s( 41.47%)p 0.62( 25.89%)d 0.79( 32.63%) 207. (0.00001) RY (12) C 7 s( 13.44%)p 3.21( 43.19%)d 3.23( 43.37%) 208. (0.00001) RY (13) C 7 s( 32.31%)p 0.94( 30.51%)d 1.15( 37.18%) 209. (0.00000) RY (14) C 7 s( 10.72%)p 1.56( 16.76%)d 6.76( 72.51%) 210. (0.00000) RY (15) C 7 s( 13.40%)p 2.88( 38.58%)d 3.58( 48.02%) 211. (0.00000) RY (16) C 7 s( 2.98%)p21.18( 63.16%)d11.36( 33.86%) 212. (0.00000) RY (17) C 7 s( 0.08%)p99.99( 38.45%)d99.99( 61.46%) 213. (0.00000) RY (18) C 7 s( 4.58%)p 7.88( 36.08%)d12.96( 59.34%) 214. (0.00000) RY (19) C 7 s( 0.00%)p 1.00( 24.57%)d 3.07( 75.43%) 215. (0.00000) RY (20) C 7 s( 59.20%)p 0.31( 18.13%)d 0.38( 22.67%) 216. (0.00000) RY (21) C 7 s( 1.75%)p31.49( 54.98%)d24.78( 43.27%) 217. (0.00000) RY (22) C 7 s( 9.80%)p 4.95( 48.55%)d 4.25( 41.65%) 218. (0.00475) RY ( 1) C 8 s( 1.08%)p86.62( 93.17%)d 5.35( 5.76%) 0.0000 0.0168 0.0799 0.0639 -0.0038 0.0272 -0.7433 0.0212 -0.0446 0.0141 -0.6089 -0.0685 -0.0188 -0.0004 0.0089 -0.0002 0.0008 0.0258 0.2291 0.0007 -0.0032 -0.0022 -0.0015 -0.0125 0.0409 -0.0415 0.0296 219. (0.00150) RY ( 2) C 8 s( 1.86%)p47.04( 87.44%)d 5.76( 10.70%) 0.0000 -0.0133 0.1300 -0.0283 0.0265 -0.0078 -0.6110 -0.0968 0.0994 0.0218 0.6879 0.0587 -0.0623 -0.0001 -0.0236 -0.0001 -0.0042 0.1631 -0.1017 0.0134 -0.0077 0.0013 -0.0008 -0.0857 -0.1283 0.1872 -0.1049 220. (0.00122) RY ( 3) C 8 s( 0.01%)p99.99( 86.26%)d99.99( 13.72%) 0.0000 -0.0002 0.0067 0.0064 0.0063 -0.0003 -0.0071 -0.0011 -0.0090 0.0006 0.0281 -0.0202 -0.0008 -0.0071 0.8696 -0.3234 0.0213 0.0013 0.0040 -0.0455 0.1533 -0.3336 -0.0162 -0.0037 0.0055 0.0049 0.0010 221. (0.00061) RY ( 4) C 8 s( 0.40%)p 3.35( 1.36%)d99.99( 98.24%) 0.0000 0.0013 0.0595 -0.0225 0.0006 0.0009 0.0157 0.0015 -0.0077 -0.0002 -0.0061 -0.0024 0.0118 -0.0189 -0.0940 -0.0618 -0.0066 -0.0452 0.0276 0.8910 -0.0694 -0.3257 -0.2700 0.0362 -0.0178 0.0135 -0.0113 222. (0.00056) RY ( 5) C 8 s( 50.22%)p 0.13( 6.37%)d 0.86( 43.41%) 0.0000 0.0101 0.6947 -0.1395 0.0037 0.0133 0.0912 -0.0438 -0.1821 -0.0003 0.0560 -0.0891 0.0951 0.0016 0.0048 -0.0007 -0.0010 -0.4953 0.3243 -0.0754 -0.0069 0.0451 0.0227 0.0507 -0.1350 0.1932 -0.1312 223. (0.00027) RY ( 6) C 8 s( 3.31%)p11.01( 36.44%)d18.21( 60.25%) 0.0000 0.0125 0.1742 -0.0509 -0.0007 0.0134 0.0255 -0.0811 -0.3371 0.0020 -0.2207 0.0490 0.4381 0.0002 -0.0082 -0.0164 -0.0020 0.3725 -0.4707 -0.0156 0.0217 -0.0146 -0.0013 0.1789 -0.3933 0.2083 -0.1059 224. (0.00019) RY ( 7) C 8 s( 16.87%)p 0.70( 11.88%)d 4.22( 71.25%) 0.0000 0.0163 0.4071 0.0359 0.0384 0.0190 0.1194 0.0445 0.0666 -0.0028 -0.1153 -0.2441 -0.1565 -0.0004 -0.0135 -0.0079 -0.0112 0.3223 -0.2486 0.0152 0.0038 -0.0028 -0.0064 -0.4299 0.5413 0.2277 -0.1298 225. (0.00017) RY ( 8) C 8 s( 3.31%)p12.68( 42.03%)d16.49( 54.66%) 0.0000 -0.0156 0.1671 0.0349 -0.0614 0.0144 0.0034 -0.2726 -0.3235 -0.0201 -0.0354 0.4319 -0.2297 -0.0001 0.0061 0.0090 0.0019 -0.0864 -0.1657 0.0140 0.0120 -0.0094 -0.0116 -0.5290 -0.1700 -0.4125 0.1797 226. (0.00009) RY ( 9) C 8 s( 26.06%)p 1.77( 46.01%)d 1.07( 27.94%) 227. (0.00006) RY (10) C 8 s( 1.78%)p28.48( 50.59%)d26.81( 47.63%) 228. (0.00006) RY (11) C 8 s( 65.06%)p 0.18( 11.56%)d 0.36( 23.38%) 229. (0.00003) RY (12) C 8 s( 5.14%)p13.30( 68.34%)d 5.16( 26.52%) 230. (0.00002) RY (13) C 8 s( 8.36%)p 3.76( 31.43%)d 7.20( 60.21%) 231. (0.00001) RY (14) C 8 s( 2.40%)p 9.60( 23.07%)d31.01( 74.53%) 232. (0.00001) RY (15) C 8 s( 20.20%)p 0.95( 19.18%)d 3.00( 60.62%) 233. (0.00001) RY (16) C 8 s( 23.45%)p 1.32( 30.87%)d 1.95( 45.68%) 234. (0.00000) RY (17) C 8 s( 9.42%)p 5.18( 48.82%)d 4.43( 41.76%) 235. (0.00000) RY (18) C 8 s( 32.52%)p 1.09( 35.37%)d 0.99( 32.11%) 236. (0.00000) RY (19) C 8 s( 6.19%)p 8.55( 52.89%)d 6.61( 40.92%) 237. (0.00000) RY (20) C 8 s( 5.67%)p10.60( 60.11%)d 6.03( 34.21%) 238. (0.00000) RY (21) C 8 s( 1.58%)p13.70( 21.69%)d48.46( 76.72%) 239. (0.00000) RY (22) C 8 s( 15.23%)p 2.32( 35.31%)d 3.25( 49.46%) 240. (0.00061) RY ( 1) H 9 s( 98.50%)p 0.02( 1.50%) 0.0041 0.9920 -0.0302 -0.1096 -0.0547 -0.0048 241. (0.00028) RY ( 2) H 9 s( 64.36%)p 0.55( 35.64%) -0.0158 0.0926 0.7967 0.3994 0.4423 -0.0357 242. (0.00012) RY ( 3) H 9 s( 0.01%)p99.99( 99.99%) -0.0011 0.0114 -0.0017 0.0361 0.0486 0.9981 243. (0.00007) RY ( 4) H 9 s( 0.41%)p99.99( 99.59%) 244. (0.00003) RY ( 5) H 9 s( 36.80%)p 1.72( 63.20%) 245. (0.00094) RY ( 1) H 10 s( 93.00%)p 0.08( 7.00%) 0.0072 0.9639 -0.0285 0.0814 -0.2517 0.0014 246. (0.00020) RY ( 2) H 10 s( 68.36%)p 0.46( 31.64%) -0.0132 0.1772 0.8075 -0.1077 0.5520 -0.0044 247. (0.00010) RY ( 3) H 10 s( 0.00%)p 1.00(100.00%) 248. (0.00004) RY ( 4) H 10 s( 0.96%)p99.99( 99.04%) 249. (0.00002) RY ( 5) H 10 s( 37.73%)p 1.65( 62.27%) 250. (0.00053) RY ( 1) H 11 s( 84.64%)p 0.18( 15.36%) 0.0104 0.9186 -0.0504 0.3776 -0.1050 -0.0041 251. (0.00013) RY ( 2) H 11 s( 71.62%)p 0.40( 28.38%) -0.0130 0.2712 0.8016 -0.5082 0.1596 -0.0043 252. (0.00007) RY ( 3) H 11 s( 0.01%)p 1.00( 99.99%) 253. (0.00003) RY ( 4) H 11 s( 0.19%)p99.99( 99.81%) 254. (0.00002) RY ( 5) H 11 s( 43.61%)p 1.29( 56.39%) 255. (0.00099) RY ( 1) H 12 s( 92.83%)p 0.08( 7.17%) 0.0069 0.9632 -0.0226 0.2208 0.1513 -0.0051 256. (0.00019) RY ( 2) H 12 s( 74.00%)p 0.35( 26.00%) -0.0119 0.1594 0.8452 -0.3636 -0.3576 -0.0014 257. (0.00010) RY ( 3) H 12 s( 0.01%)p 1.00( 99.99%) 258. (0.00005) RY ( 4) H 12 s( 0.20%)p99.99( 99.80%) 259. (0.00003) RY ( 5) H 12 s( 33.03%)p 2.03( 66.97%) 260. (0.00108) RY ( 1) H 13 s( 96.69%)p 0.03( 3.31%) 0.0042 0.9832 -0.0165 -0.1442 0.1109 0.0032 261. (0.00029) RY ( 2) H 13 s( 67.28%)p 0.49( 32.72%) -0.0145 0.0833 0.8159 0.0351 -0.5708 0.0118 262. (0.00011) RY ( 3) H 13 s( 0.01%)p 1.00( 99.99%) -0.0001 0.0018 0.0071 -0.0198 -0.0115 -0.9997 263. (0.00004) RY ( 4) H 13 s( 4.39%)p21.79( 95.61%) 264. (0.00003) RY ( 5) H 13 s( 31.71%)p 2.15( 68.29%) 265. (0.01590) RY ( 1) C 14 s( 4.52%)p20.94( 94.63%)d 0.19( 0.85%) 0.0000 -0.0290 0.2103 -0.0105 0.0048 0.0102 -0.2285 0.0026 0.0221 0.0066 -0.2052 -0.0040 0.0173 -0.0608 0.9197 -0.0237 0.0319 -0.0153 0.0210 -0.0499 -0.0310 -0.0461 -0.0244 -0.0022 0.0023 -0.0347 0.0205 266. (0.00611) RY ( 2) C 14 s( 4.67%)p 7.73( 36.13%)d12.67( 59.20%) 0.0000 -0.0327 0.1903 0.0925 0.0299 0.0311 -0.3751 -0.0761 -0.0593 0.0266 -0.4103 -0.0815 -0.0535 0.0189 -0.1712 -0.0030 -0.0455 -0.2188 -0.0661 0.3848 -0.0226 0.3577 -0.0214 -0.0204 0.0036 0.5066 0.0759 267. (0.00371) RY ( 3) C 14 s( 3.15%)p22.65( 71.46%)d 8.04( 25.38%) 0.0000 -0.0085 0.1770 -0.0026 0.0115 -0.0367 -0.6251 0.0010 0.1284 0.0362 0.5303 0.0650 -0.1135 0.0001 -0.0789 0.0137 -0.0007 0.0785 -0.0464 0.3121 -0.0515 -0.3254 0.0362 -0.1289 -0.1106 -0.0947 -0.0204 268. (0.00346) RY ( 4) C 14 s( 0.56%)p35.97( 20.06%)d99.99( 79.39%) 0.0000 -0.0044 0.0742 -0.0066 0.0009 0.0143 -0.3304 -0.0493 -0.0094 -0.0163 0.2840 0.0681 0.0204 0.0004 -0.0360 -0.0301 -0.0223 0.0335 -0.0261 -0.5835 0.0904 0.6379 -0.1012 -0.1507 0.0272 -0.0527 -0.0089 269. (0.00252) RY ( 5) C 14 s( 32.07%)p 0.86( 27.63%)d 1.26( 40.30%) 0.0000 -0.0165 0.5460 -0.1495 0.0030 0.0089 -0.0620 0.1458 0.0037 -0.0099 -0.4143 0.1062 0.0309 0.0047 -0.2490 -0.0016 -0.0715 0.2430 -0.0651 0.0240 -0.0278 0.0406 -0.0336 0.0548 0.0118 -0.5713 0.0780 270. (0.00096) RY ( 6) C 14 s( 10.67%)p 1.03( 10.98%)d 7.35( 78.36%) 0.0000 -0.0129 0.3201 0.0070 0.0633 0.0169 -0.0802 -0.0524 -0.0794 0.0131 -0.1340 -0.0553 -0.1004 -0.0268 -0.1834 0.0000 0.1684 -0.1732 -0.0332 -0.5735 -0.0679 -0.5302 -0.1431 -0.0371 -0.0003 0.3285 0.0902 271. (0.00046) RY ( 7) C 14 s( 40.17%)p 1.12( 44.81%)d 0.37( 15.02%) 0.0000 0.0350 0.6273 0.0219 -0.0805 0.0213 0.4690 -0.2902 -0.0231 0.0193 0.3621 0.0129 -0.0199 0.0012 0.0729 0.0494 -0.0552 -0.2184 0.1217 0.1454 -0.0289 0.1507 0.0621 -0.0717 -0.1646 0.0809 0.0182 272. (0.00017) RY ( 8) C 14 s( 12.44%)p 0.74( 9.21%)d 6.30( 78.35%) 0.0000 -0.0127 0.0668 0.3430 -0.0462 0.0095 0.0768 0.0904 -0.1150 -0.0009 0.0238 0.2433 -0.0390 -0.0021 0.0488 0.0237 -0.0211 0.5268 -0.3722 -0.0620 0.0147 0.0263 0.0864 0.2736 -0.4554 0.2692 -0.0226 273. (0.00016) RY ( 9) C 14 s( 2.91%)p 3.11( 9.03%)d30.27( 88.06%) 0.0000 -0.0030 0.0913 0.1434 -0.0133 -0.0015 0.1499 0.0015 -0.1314 0.0102 0.0368 -0.1124 -0.1832 0.0003 0.0507 -0.0073 -0.0175 0.3976 -0.2653 0.0627 -0.0114 -0.0230 0.1114 -0.5244 0.5853 0.1194 0.0573 274. (0.00010) RY (10) C 14 s( 6.35%)p 6.53( 41.46%)d 8.22( 52.19%) 0.0000 -0.0039 0.0516 0.1926 -0.1539 -0.0012 0.0179 -0.1682 0.1951 0.0047 -0.0812 0.0234 0.1095 0.0054 -0.0320 -0.5317 0.2123 0.0691 0.0577 0.0830 0.6323 -0.0795 -0.2491 -0.1251 -0.0406 -0.0156 -0.1456 275. (0.00004) RY (11) C 14 s( 3.26%)p23.63( 77.03%)d 6.05( 19.71%) 276. (0.00003) RY (12) C 14 s( 5.64%)p10.14( 57.24%)d 6.58( 37.12%) 277. (0.00002) RY (13) C 14 s( 2.79%)p27.33( 76.19%)d 7.54( 21.02%) 278. (0.00002) RY (14) C 14 s( 13.46%)p 1.64( 22.04%)d 4.79( 64.50%) 279. (0.00001) RY (15) C 14 s( 12.17%)p 2.55( 31.04%)d 4.67( 56.79%) 280. (0.00001) RY (16) C 14 s( 48.27%)p 0.26( 12.41%)d 0.81( 39.32%) 281. (0.00001) RY (17) C 14 s( 4.15%)p10.20( 42.37%)d12.88( 53.48%) 282. (0.00000) RY (18) C 14 s( 4.29%)p14.33( 61.49%)d 7.97( 34.22%) 283. (0.00000) RY (19) C 14 s( 68.50%)p 0.17( 11.92%)d 0.29( 19.57%) 284. (0.00000) RY (20) C 14 s( 0.57%)p99.99( 82.97%)d28.70( 16.46%) 285. (0.00000) RY (21) C 14 s( 10.66%)p 3.07( 32.68%)d 5.32( 56.66%) 286. (0.00000) RY (22) C 14 s( 8.96%)p 3.08( 27.59%)d 7.08( 63.45%) 287. (0.00337) RY ( 1) O 15 s( 1.59%)p60.65( 96.17%)d 1.42( 2.24%) 0.0000 0.0015 0.1213 0.0338 -0.0008 0.0158 -0.6346 0.0301 -0.0027 0.0149 -0.6319 0.0352 -0.0013 0.0040 -0.3667 -0.1499 0.0061 -0.0043 0.0429 0.0563 -0.0469 0.0493 -0.0446 0.0092 0.0012 0.0583 -0.0855 288. (0.00072) RY ( 2) O 15 s( 0.20%)p99.99( 92.22%)d37.49( 7.58%) 0.0000 0.0003 0.0291 0.0342 0.0020 -0.0057 -0.6623 0.0058 -0.0190 0.0088 0.6938 -0.0163 0.0126 -0.0001 -0.0357 0.0027 -0.0004 -0.0074 0.0000 -0.0421 -0.0746 0.0680 0.0708 -0.2224 0.0946 0.0158 -0.0088 289. (0.00027) RY ( 3) O 15 s( 4.15%)p21.35( 88.52%)d 1.77( 7.33%) 0.0000 0.0009 0.0197 0.2027 -0.0011 0.0072 0.0620 -0.3419 -0.0193 0.0064 0.0221 -0.3298 -0.0172 0.0106 -0.3835 0.7104 0.0507 -0.0991 0.0581 0.0361 -0.0823 0.0339 -0.0986 0.0202 -0.0070 0.1936 -0.0568 290. (0.00014) RY ( 4) O 15 s( 42.50%)p 0.30( 12.84%)d 1.05( 44.66%) 0.0000 0.0050 0.6221 -0.1949 0.0020 0.0267 0.0311 0.2030 -0.0242 0.0275 0.0159 0.0556 -0.0625 -0.0052 0.2358 0.1433 -0.0281 -0.2082 0.0346 0.4180 -0.0441 0.4166 -0.0828 0.0219 -0.0161 0.2043 0.0505 291. (0.00007) RY ( 5) O 15 s( 22.31%)p 2.66( 59.30%)d 0.82( 18.39%) 292. (0.00004) RY ( 6) O 15 s( 11.24%)p 2.24( 25.22%)d 5.65( 63.54%) 293. (0.00004) RY ( 7) O 15 s( 12.83%)p 4.05( 51.93%)d 2.75( 35.24%) 294. (0.00002) RY ( 8) O 15 s( 28.13%)p 0.84( 23.60%)d 1.72( 48.27%) 295. (0.00001) RY ( 9) O 15 s( 13.07%)p 3.24( 42.40%)d 3.41( 44.53%) 296. (0.00001) RY (10) O 15 s( 0.66%)p46.98( 31.15%)d99.99( 68.18%) 297. (0.00001) RY (11) O 15 s( 36.56%)p 0.31( 11.39%)d 1.42( 52.05%) 298. (0.00001) RY (12) O 15 s( 21.39%)p 2.74( 58.64%)d 0.93( 19.97%) 299. (0.00000) RY (13) O 15 s( 5.17%)p17.26( 89.31%)d 1.07( 5.51%) 300. (0.00000) RY (14) O 15 s( 48.88%)p 0.59( 28.76%)d 0.46( 22.36%) 301. (0.00000) RY (15) O 15 s( 12.84%)p 0.86( 11.01%)d 5.93( 76.15%) 302. (0.00000) RY (16) O 15 s( 0.37%)p31.94( 11.81%)d99.99( 87.82%) 303. (0.00000) RY (17) O 15 s( 3.91%)p 2.75( 10.76%)d21.83( 85.33%) 304. (0.00000) RY (18) O 15 s( 1.02%)p 5.68( 5.79%)d91.29( 93.19%) 305. (0.00000) RY (19) O 15 s( 2.42%)p32.36( 78.39%)d 7.92( 19.19%) 306. (0.00000) RY (20) O 15 s( 14.61%)p 0.12( 1.78%)d 5.72( 83.60%) 307. (0.00000) RY (21) O 15 s( 14.97%)p 4.01( 59.98%)d 1.67( 25.05%) 308. (0.00000) RY (22) O 15 s( 1.20%)p 8.44( 10.17%)d73.58( 88.63%) 309. (0.00242) RY ( 1) O 16 s( 11.42%)p 7.47( 85.29%)d 0.29( 3.29%) 0.0000 0.0044 0.3362 -0.0338 -0.0020 0.0036 -0.5608 0.1106 0.0047 0.0041 -0.6313 0.1061 0.0044 -0.0001 0.3084 0.1453 0.0110 0.1397 0.0478 -0.0197 0.0527 -0.0055 0.0529 0.0261 -0.0021 -0.0380 -0.0543 310. (0.00129) RY ( 2) O 16 s( 0.10%)p99.99( 96.22%)d38.70( 3.68%) 0.0000 0.0003 0.0303 -0.0057 0.0002 0.0023 -0.7156 0.0008 -0.0082 -0.0032 0.6690 0.0382 0.0077 -0.0001 0.0103 0.0273 0.0030 0.0099 0.0012 0.0966 0.0650 -0.1145 -0.0552 -0.0460 0.0695 0.0073 -0.0053 311. (0.00043) RY ( 3) O 16 s( 28.14%)p 1.71( 48.26%)d 0.84( 23.60%) 0.0000 0.0064 0.5109 0.1428 -0.0035 0.0005 -0.0285 0.0055 -0.0050 0.0007 -0.0487 -0.0066 -0.0097 -0.0052 -0.6868 0.0694 0.0518 -0.0877 -0.0321 -0.3216 0.0516 -0.2938 0.0533 -0.0152 -0.0022 0.1236 0.1284 312. (0.00024) RY ( 4) O 16 s( 9.48%)p 6.90( 65.40%)d 2.65( 25.12%) 0.0000 0.0117 0.2606 0.1633 0.0079 0.0220 0.1069 0.0165 0.0000 0.0198 0.1216 -0.0292 -0.0025 0.0085 0.4718 -0.6349 -0.0077 -0.1172 0.0390 -0.3377 0.0932 -0.3103 0.1012 -0.0103 -0.0036 -0.0522 0.0619 313. (0.00011) RY ( 5) O 16 s( 25.19%)p 1.16( 29.30%)d 1.81( 45.51%) 0.0000 -0.0141 0.4387 -0.2435 -0.0019 0.0164 0.2598 0.2268 0.0526 0.0152 0.2351 0.3172 0.0660 0.0277 0.0489 0.0860 0.0041 0.3895 -0.0851 0.1148 -0.0509 0.0892 -0.0873 0.0736 0.0047 -0.4813 0.1662 314. (0.00003) RY ( 6) O 16 s( 24.10%)p 2.54( 61.30%)d 0.61( 14.60%) 315. (0.00003) RY ( 7) O 16 s( 14.63%)p 2.06( 30.16%)d 3.77( 55.21%) 316. (0.00002) RY ( 8) O 16 s( 15.62%)p 0.54( 8.40%)d 4.86( 75.98%) 317. (0.00002) RY ( 9) O 16 s( 24.54%)p 1.36( 33.46%)d 1.71( 42.00%) 318. (0.00001) RY (10) O 16 s( 10.11%)p 4.92( 49.76%)d 3.97( 40.13%) 319. (0.00001) RY (11) O 16 s( 5.40%)p13.80( 74.44%)d 3.74( 20.16%) 320. (0.00000) RY (12) O 16 s( 21.87%)p 0.27( 5.86%)d 3.31( 72.27%) 321. (0.00000) RY (13) O 16 s( 1.25%)p54.33( 67.65%)d24.98( 31.10%) 322. (0.00000) RY (14) O 16 s( 2.40%)p25.78( 61.85%)d14.90( 35.75%) 323. (0.00000) RY (15) O 16 s( 72.41%)p 0.23( 16.70%)d 0.15( 10.88%) 324. (0.00000) RY (16) O 16 s( 12.26%)p 0.32( 3.93%)d 6.83( 83.80%) 325. (0.00000) RY (17) O 16 s( 0.98%)p 1.70( 1.67%)d98.97( 97.35%) 326. (0.00000) RY (18) O 16 s( 1.87%)p11.64( 21.78%)d40.81( 76.35%) 327. (0.00000) RY (19) O 16 s( 3.57%)p 4.72( 16.86%)d22.28( 79.57%) 328. (0.00000) RY (20) O 16 s( 10.03%)p 7.96( 79.83%)d 1.01( 10.13%) 329. (0.00000) RY (21) O 16 s( 0.04%)p99.99( 4.44%)d99.99( 95.52%) 330. (0.00000) RY (22) O 16 s( 4.66%)p 8.20( 38.26%)d12.24( 57.08%) 331. (0.00092) RY ( 1) H 17 s( 85.07%)p 0.18( 14.93%) 0.0079 0.9183 0.0858 -0.1015 -0.0638 -0.3673 332. (0.00063) RY ( 2) H 17 s( 0.13%)p99.99( 99.87%) 0.0000 0.0174 0.0313 0.6782 -0.7340 -0.0092 333. (0.00049) RY ( 3) H 17 s( 61.07%)p 0.64( 38.93%) -0.0100 -0.2649 0.7351 0.1691 0.1885 -0.5703 334. (0.00015) RY ( 4) H 17 s( 39.97%)p 1.50( 60.03%) -0.0059 0.2714 0.5710 0.1838 0.1915 0.7278 335. (0.00001) RY ( 5) H 17 s( 13.85%)p 6.22( 86.15%) 336. (0.00088) RY ( 1) H 18 s( 97.88%)p 0.02( 2.12%) 0.0034 0.9893 0.0010 -0.0675 0.1247 0.0334 337. (0.00008) RY ( 2) H 18 s( 34.61%)p 1.89( 65.39%) 338. (0.00005) RY ( 3) H 18 s( 0.51%)p99.99( 99.49%) 339. (0.00003) RY ( 4) H 18 s( 39.69%)p 1.52( 60.31%) 340. (0.00002) RY ( 5) H 18 s( 27.37%)p 2.65( 72.63%) 341. (0.00072) RY ( 1) H 19 s( 95.96%)p 0.04( 4.04%) 0.0052 0.9796 -0.0070 0.0467 0.1954 0.0032 342. (0.00008) RY ( 2) H 19 s( 23.63%)p 3.23( 76.37%) 343. (0.00006) RY ( 3) H 19 s( 44.67%)p 1.24( 55.33%) 344. (0.00004) RY ( 4) H 19 s( 0.06%)p99.99( 99.94%) 345. (0.00001) RY ( 5) H 19 s( 35.73%)p 1.80( 64.27%) 346. (0.00084) RY ( 1) H 20 s( 97.89%)p 0.02( 2.11%) 0.0034 0.9894 0.0009 -0.0705 0.1218 -0.0366 347. (0.00008) RY ( 2) H 20 s( 32.43%)p 2.08( 67.57%) 348. (0.00005) RY ( 3) H 20 s( 5.37%)p17.62( 94.63%) 349. (0.00004) RY ( 4) H 20 s( 35.58%)p 1.81( 64.42%) 350. (0.00002) RY ( 5) H 20 s( 28.79%)p 2.47( 71.21%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) O 15 -- -- 23.9 222.3 -- -- -- -- 13. LP ( 2) O 15 -- -- 117.8 223.3 -- -- -- -- 14. LP ( 1) O 16 -- -- 154.4 41.7 -- -- -- -- 15. LP ( 2) O 16 -- -- 89.8 132.6 -- -- -- -- 16. BD ( 1) C 1- C 2 89.0 291.6 88.9 293.0 1.4 90.9 109.8 1.9 21. BD ( 2) C 2- C 3 89.8 344.5 177.4 298.4 88.5 178.6 226.1 89.1 22. BD ( 1) C 2- C 14 86.3 225.1 87.6 226.0 1.6 94.5 44.1 1.2 23. BD ( 1) C 3- C 4 90.8 43.1 91.0 44.2 1.0 -- -- -- 25. BD ( 1) C 4- C 5 90.5 343.3 90.6 345.4 2.1 89.6 161.0 2.2 26. BD ( 2) C 4- C 5 90.5 343.3 1.9 353.5 88.6 0.6 155.5 88.9 28. BD ( 1) C 5- C 6 89.6 283.1 89.6 285.3 2.2 90.5 101.2 1.9 30. BD ( 1) C 6- C 7 89.1 224.5 89.1 226.5 1.9 90.9 42.3 2.3 32. BD ( 1) C 7- C 8 89.6 164.0 89.5 166.2 2.1 90.4 342.2 1.9 33. BD ( 2) C 7- C 8 89.6 164.0 178.5 170.6 89.0 179.0 318.7 88.6 36. BD ( 1) C 14- O 15 26.5 222.3 37.9 271.4 27.7 142.5 355.8 26.3 37. BD ( 2) C 14- O 15 26.5 222.3 66.3 146.4 62.7 112.4 121.0 65.1 38. BD ( 1) C 14- O 16 153.5 223.8 148.7 223.8 4.8 24.9 43.8 1.5 39. BD ( 1) O 16- H 17 83.4 222.5 84.9 222.4 1.5 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) O 15 47. BD*( 1) C 2- C 14 1.70 0.93 0.036 12. LP ( 1) O 15 63. BD*( 1) C 14- O 16 1.65 0.95 0.035 12. LP ( 1) O 15 265. RY ( 1) C 14 11.63 1.66 0.124 12. LP ( 1) O 15 275. RY (11) C 14 0.67 2.42 0.036 12. LP ( 1) O 15 276. RY (12) C 14 0.99 3.27 0.051 12. LP ( 1) O 15 284. RY (20) C 14 1.37 2.75 0.055 13. LP ( 2) O 15 46. BD*( 2) C 2- C 3 1.57 0.29 0.019 13. LP ( 2) O 15 47. BD*( 1) C 2- C 14 20.81 0.64 0.103 13. LP ( 2) O 15 63. BD*( 1) C 14- O 16 32.40 0.65 0.130 13. LP ( 2) O 15 266. RY ( 2) C 14 2.43 2.18 0.065 13. LP ( 2) O 15 290. RY ( 4) O 15 0.54 1.64 0.027 14. LP ( 1) O 16 47. BD*( 1) C 2- C 14 0.72 0.90 0.023 14. LP ( 1) O 16 61. BD*( 1) C 14- O 15 7.53 1.04 0.079 14. LP ( 1) O 16 62. BD*( 2) C 14- O 15 2.81 0.65 0.038 14. LP ( 1) O 16 265. RY ( 1) C 14 2.48 1.63 0.057 14. LP ( 1) O 16 269. RY ( 5) C 14 1.66 2.25 0.055 14. LP ( 1) O 16 333. RY ( 3) H 17 0.66 2.07 0.033 15. LP ( 2) O 16 61. BD*( 1) C 14- O 15 3.96 0.84 0.051 15. LP ( 2) O 16 62. BD*( 2) C 14- O 15 34.11 0.45 0.110 15. LP ( 2) O 16 267. RY ( 3) C 14 1.00 1.46 0.034 15. LP ( 2) O 16 268. RY ( 4) C 14 1.43 2.07 0.049 15. LP ( 2) O 16 332. RY ( 2) H 17 1.04 2.13 0.042 16. BD ( 1) C 1- C 2 45. BD*( 1) C 2- C 3 1.10 1.15 0.032 16. BD ( 1) C 1- C 2 49. BD*( 1) C 3- C 8 3.08 1.10 0.052 16. BD ( 1) C 1- C 2 61. BD*( 1) C 14- O 15 0.83 1.10 0.027 16. BD ( 1) C 1- C 2 62. BD*( 2) C 14- O 15 1.71 0.70 0.031 16. BD ( 1) C 1- C 2 109. RY ( 1) C 3 0.72 1.77 0.032 16. BD ( 1) C 1- C 2 110. RY ( 2) C 3 1.75 2.06 0.054 16. BD ( 1) C 1- C 2 115. RY ( 7) C 3 0.50 2.84 0.034 16. BD ( 1) C 1- C 2 267. RY ( 3) C 14 1.18 1.72 0.040 17. BD ( 1) C 1- H 18 45. BD*( 1) C 2- C 3 2.38 1.01 0.044 17. BD ( 1) C 1- H 18 46. BD*( 2) C 2- C 3 7.55 0.48 0.054 18. BD ( 1) C 1- H 19 47. BD*( 1) C 2- C 14 3.99 0.83 0.051 19. BD ( 1) C 1- H 20 45. BD*( 1) C 2- C 3 2.36 1.01 0.044 19. BD ( 1) C 1- H 20 46. BD*( 2) C 2- C 3 7.83 0.48 0.055 20. BD ( 1) C 2- C 3 41. BD*( 1) C 1- C 2 1.12 1.07 0.031 20. BD ( 1) C 2- C 3 48. BD*( 1) C 3- C 4 2.58 1.14 0.049 20. BD ( 1) C 2- C 3 49. BD*( 1) C 3- C 8 2.48 1.15 0.048 20. BD ( 1) C 2- C 3 50. BD*( 1) C 4- C 5 1.07 1.23 0.032 20. BD ( 1) C 2- C 3 57. BD*( 1) C 7- C 8 1.12 1.24 0.033 20. BD ( 1) C 2- C 3 62. BD*( 2) C 14- O 15 1.45 0.75 0.029 20. BD ( 1) C 2- C 3 65. RY ( 1) C 1 0.99 1.51 0.034 20. BD ( 1) C 2- C 3 131. RY ( 1) C 4 1.53 1.96 0.049 20. BD ( 1) C 2- C 3 218. RY ( 1) C 8 1.12 1.99 0.042 20. BD ( 1) C 2- C 3 267. RY ( 3) C 14 0.57 1.77 0.028 21. BD ( 2) C 2- C 3 42. BD*( 1) C 1- H 18 2.01 0.67 0.033 21. BD ( 2) C 2- C 3 44. BD*( 1) C 1- H 20 2.09 0.67 0.033 21. BD ( 2) C 2- C 3 46. BD*( 2) C 2- C 3 8.32 0.28 0.043 21. BD ( 2) C 2- C 3 51. BD*( 2) C 4- C 5 24.21 0.31 0.077 21. BD ( 2) C 2- C 3 58. BD*( 2) C 7- C 8 24.60 0.31 0.077 21. BD ( 2) C 2- C 3 61. BD*( 1) C 14- O 15 2.53 0.77 0.039 21. BD ( 2) C 2- C 3 62. BD*( 2) C 14- O 15 1.24 0.38 0.019 21. BD ( 2) C 2- C 3 63. BD*( 1) C 14- O 16 3.29 0.65 0.041 21. BD ( 2) C 2- C 3 66. RY ( 2) C 1 0.67 1.06 0.024 21. BD ( 2) C 2- C 3 111. RY ( 3) C 3 0.51 1.21 0.022 21. BD ( 2) C 2- C 3 133. RY ( 3) C 4 2.01 1.16 0.043 21. BD ( 2) C 2- C 3 220. RY ( 3) C 8 2.03 0.83 0.037 22. BD ( 1) C 2- C 14 43. BD*( 1) C 1- H 19 1.83 1.03 0.039 22. BD ( 1) C 2- C 14 48. BD*( 1) C 3- C 4 3.88 1.11 0.059 22. BD ( 1) C 2- C 14 61. BD*( 1) C 14- O 15 0.54 1.11 0.022 22. BD ( 1) C 2- C 14 64. BD*( 1) O 16- H 17 2.37 1.00 0.044 22. BD ( 1) C 2- C 14 65. RY ( 1) C 1 1.70 1.47 0.045 22. BD ( 1) C 2- C 14 109. RY ( 1) C 3 0.72 1.78 0.032 22. BD ( 1) C 2- C 14 110. RY ( 2) C 3 1.71 2.07 0.053 22. BD ( 1) C 2- C 14 287. RY ( 1) O 15 1.85 1.41 0.046 22. BD ( 1) C 2- C 14 309. RY ( 1) O 16 0.93 1.48 0.033 23. BD ( 1) C 3- C 4 45. BD*( 1) C 2- C 3 2.87 1.14 0.051 23. BD ( 1) C 3- C 4 47. BD*( 1) C 2- C 14 2.46 0.95 0.043 23. BD ( 1) C 3- C 4 49. BD*( 1) C 3- C 8 2.09 1.10 0.043 23. BD ( 1) C 3- C 4 50. BD*( 1) C 4- C 5 1.73 1.18 0.040 23. BD ( 1) C 3- C 4 54. BD*( 1) C 5- H 12 2.15 1.04 0.042 23. BD ( 1) C 3- C 4 60. BD*( 1) C 8- H 9 1.86 1.04 0.039 23. BD ( 1) C 3- C 4 87. RY ( 1) C 2 1.92 1.75 0.052 23. BD ( 1) C 3- C 4 91. RY ( 5) C 2 0.53 4.12 0.042 23. BD ( 1) C 3- C 4 95. RY ( 9) C 2 0.65 6.41 0.058 23. BD ( 1) C 3- C 4 152. RY ( 1) C 5 1.63 1.92 0.050 23. BD ( 1) C 3- C 4 153. RY ( 2) C 5 1.07 1.98 0.041 23. BD ( 1) C 3- C 4 218. RY ( 1) C 8 0.86 1.93 0.036 24. BD ( 1) C 3- C 8 41. BD*( 1) C 1- C 2 3.18 1.01 0.051 24. BD ( 1) C 3- C 8 45. BD*( 1) C 2- C 3 2.66 1.14 0.049 24. BD ( 1) C 3- C 8 48. BD*( 1) C 3- C 4 2.12 1.09 0.043 24. BD ( 1) C 3- C 8 52. BD*( 1) C 4- H 13 1.77 1.05 0.038 24. BD ( 1) C 3- C 8 57. BD*( 1) C 7- C 8 1.60 1.19 0.039 24. BD ( 1) C 3- C 8 59. BD*( 1) C 7- H 10 2.15 1.04 0.042 24. BD ( 1) C 3- C 8 87. RY ( 1) C 2 2.05 1.75 0.053 24. BD ( 1) C 3- C 8 131. RY ( 1) C 4 0.84 1.91 0.036 24. BD ( 1) C 3- C 8 196. RY ( 1) C 7 1.56 1.93 0.049 24. BD ( 1) C 3- C 8 197. RY ( 2) C 7 1.37 2.01 0.047 24. BD ( 1) C 3- C 8 205. RY (10) C 7 0.64 2.58 0.036 25. BD ( 1) C 4- C 5 45. BD*( 1) C 2- C 3 2.68 1.16 0.050 25. BD ( 1) C 4- C 5 48. BD*( 1) C 3- C 4 1.72 1.11 0.039 25. BD ( 1) C 4- C 5 52. BD*( 1) C 4- H 13 0.96 1.06 0.029 25. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 6 1.68 1.16 0.040 25. BD ( 1) C 4- C 5 54. BD*( 1) C 5- H 12 0.90 1.06 0.028 25. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 11 1.78 1.06 0.039 25. BD ( 1) C 4- C 5 109. RY ( 1) C 3 2.38 1.78 0.058 25. BD ( 1) C 4- C 5 114. RY ( 6) C 3 0.63 3.62 0.043 25. BD ( 1) C 4- C 5 174. RY ( 1) C 6 1.65 1.95 0.051 25. BD ( 1) C 4- C 5 175. RY ( 2) C 6 0.77 1.96 0.035 25. BD ( 1) C 4- C 5 260. RY ( 1) H 13 0.65 1.63 0.029 26. BD ( 2) C 4- C 5 40. LV ( 1) C 6 79.10 0.15 0.096 26. BD ( 2) C 4- C 5 46. BD*( 2) C 2- C 3 13.31 0.27 0.054 26. BD ( 2) C 4- C 5 51. BD*( 2) C 4- C 5 0.88 0.29 0.014 26. BD ( 2) C 4- C 5 111. RY ( 3) C 3 0.79 1.20 0.028 26. BD ( 2) C 4- C 5 179. RY ( 6) C 6 1.19 0.83 0.028 27. BD ( 1) C 4- H 13 49. BD*( 1) C 3- C 8 3.84 0.99 0.055 27. BD ( 1) C 4- H 13 50. BD*( 1) C 4- C 5 0.58 1.08 0.022 27. BD ( 1) C 4- H 13 53. BD*( 1) C 5- C 6 3.51 1.04 0.054 27. BD ( 1) C 4- H 13 54. BD*( 1) C 5- H 12 0.86 0.94 0.025 27. BD ( 1) C 4- H 13 109. RY ( 1) C 3 0.78 1.66 0.032 27. BD ( 1) C 4- H 13 112. RY ( 4) C 3 0.60 3.91 0.043 27. BD ( 1) C 4- H 13 152. RY ( 1) C 5 1.25 1.82 0.043 28. BD ( 1) C 5- C 6 50. BD*( 1) C 4- C 5 1.65 1.19 0.039 28. BD ( 1) C 5- C 6 52. BD*( 1) C 4- H 13 2.29 1.05 0.044 28. BD ( 1) C 5- C 6 54. BD*( 1) C 5- H 12 0.71 1.05 0.024 28. BD ( 1) C 5- C 6 55. BD*( 1) C 6- C 7 1.13 1.15 0.032 28. BD ( 1) C 5- C 6 59. BD*( 1) C 7- H 10 1.98 1.05 0.041 28. BD ( 1) C 5- C 6 131. RY ( 1) C 4 1.00 1.92 0.039 28. BD ( 1) C 5- C 6 132. RY ( 2) C 4 1.58 1.94 0.049 28. BD ( 1) C 5- C 6 196. RY ( 1) C 7 1.31 1.94 0.045 28. BD ( 1) C 5- C 6 197. RY ( 2) C 7 1.14 2.02 0.043 29. BD ( 1) C 5- H 12 48. BD*( 1) C 3- C 4 3.49 0.97 0.052 29. BD ( 1) C 5- H 12 50. BD*( 1) C 4- C 5 0.56 1.06 0.022 29. BD ( 1) C 5- H 12 52. BD*( 1) C 4- H 13 0.83 0.93 0.025 29. BD ( 1) C 5- H 12 55. BD*( 1) C 6- C 7 3.18 1.03 0.051 29. BD ( 1) C 5- H 12 56. BD*( 1) C 6- H 11 0.74 0.92 0.023 29. BD ( 1) C 5- H 12 131. RY ( 1) C 4 1.02 1.79 0.038 29. BD ( 1) C 5- H 12 174. RY ( 1) C 6 1.06 1.82 0.039 30. BD ( 1) C 6- C 7 53. BD*( 1) C 5- C 6 1.12 1.15 0.032 30. BD ( 1) C 6- C 7 54. BD*( 1) C 5- H 12 1.96 1.05 0.040 30. BD ( 1) C 6- C 7 57. BD*( 1) C 7- C 8 1.72 1.20 0.040 30. BD ( 1) C 6- C 7 59. BD*( 1) C 7- H 10 0.71 1.05 0.024 30. BD ( 1) C 6- C 7 60. BD*( 1) C 8- H 9 2.30 1.04 0.044 30. BD ( 1) C 6- C 7 152. RY ( 1) C 5 1.24 1.93 0.044 30. BD ( 1) C 6- C 7 153. RY ( 2) C 5 1.16 1.98 0.043 30. BD ( 1) C 6- C 7 218. RY ( 1) C 8 1.36 1.94 0.046 30. BD ( 1) C 6- C 7 219. RY ( 2) C 8 1.19 2.01 0.044 31. BD ( 1) C 6- H 11 50. BD*( 1) C 4- C 5 3.36 1.07 0.053 31. BD ( 1) C 6- H 11 54. BD*( 1) C 5- H 12 0.87 0.93 0.025 31. BD ( 1) C 6- H 11 57. BD*( 1) C 7- C 8 3.35 1.08 0.054 31. BD ( 1) C 6- H 11 59. BD*( 1) C 7- H 10 0.86 0.93 0.025 31. BD ( 1) C 6- H 11 152. RY ( 1) C 5 1.22 1.81 0.042 31. BD ( 1) C 6- H 11 196. RY ( 1) C 7 1.25 1.82 0.043 32. BD ( 1) C 7- C 8 45. BD*( 1) C 2- C 3 2.48 1.16 0.048 32. BD ( 1) C 7- C 8 49. BD*( 1) C 3- C 8 1.63 1.12 0.038 32. BD ( 1) C 7- C 8 55. BD*( 1) C 6- C 7 1.75 1.17 0.040 32. BD ( 1) C 7- C 8 56. BD*( 1) C 6- H 11 1.77 1.06 0.039 32. BD ( 1) C 7- C 8 59. BD*( 1) C 7- H 10 0.96 1.06 0.028 32. BD ( 1) C 7- C 8 60. BD*( 1) C 8- H 9 0.89 1.06 0.027 32. BD ( 1) C 7- C 8 109. RY ( 1) C 3 0.88 1.79 0.035 32. BD ( 1) C 7- C 8 110. RY ( 2) C 3 1.59 2.08 0.051 32. BD ( 1) C 7- C 8 174. RY ( 1) C 6 1.39 1.96 0.046 32. BD ( 1) C 7- C 8 175. RY ( 2) C 6 0.83 1.97 0.036 33. BD ( 2) C 7- C 8 40. LV ( 1) C 6 78.93 0.15 0.096 33. BD ( 2) C 7- C 8 46. BD*( 2) C 2- C 3 12.94 0.27 0.053 33. BD ( 2) C 7- C 8 58. BD*( 2) C 7- C 8 0.95 0.29 0.015 33. BD ( 2) C 7- C 8 179. RY ( 6) C 6 1.02 0.83 0.026 34. BD ( 1) C 7- H 10 49. BD*( 1) C 3- C 8 3.64 0.98 0.053 34. BD ( 1) C 7- H 10 53. BD*( 1) C 5- C 6 3.17 1.03 0.051 34. BD ( 1) C 7- H 10 56. BD*( 1) C 6- H 11 0.74 0.93 0.023 34. BD ( 1) C 7- H 10 57. BD*( 1) C 7- C 8 0.52 1.07 0.021 34. BD ( 1) C 7- H 10 60. BD*( 1) C 8- H 9 0.81 0.92 0.024 34. BD ( 1) C 7- H 10 174. RY ( 1) C 6 1.05 1.82 0.039 34. BD ( 1) C 7- H 10 218. RY ( 1) C 8 1.07 1.82 0.039 35. BD ( 1) C 8- H 9 48. BD*( 1) C 3- C 4 3.76 0.99 0.054 35. BD ( 1) C 8- H 9 55. BD*( 1) C 6- C 7 3.44 1.05 0.054 35. BD ( 1) C 8- H 9 59. BD*( 1) C 7- H 10 0.88 0.94 0.026 35. BD ( 1) C 8- H 9 62. BD*( 2) C 14- O 15 0.59 0.60 0.017 35. BD ( 1) C 8- H 9 109. RY ( 1) C 3 0.68 1.66 0.030 35. BD ( 1) C 8- H 9 116. RY ( 8) C 3 0.72 3.90 0.047 35. BD ( 1) C 8- H 9 196. RY ( 1) C 7 1.30 1.83 0.043 36. BD ( 1) C 14- O 15 41. BD*( 1) C 1- C 2 0.69 1.26 0.026 36. BD ( 1) C 14- O 15 46. BD*( 2) C 2- C 3 0.62 0.86 0.021 36. BD ( 1) C 14- O 15 47. BD*( 1) C 2- C 14 1.04 1.20 0.032 36. BD ( 1) C 14- O 15 88. RY ( 2) C 2 0.85 1.45 0.031 37. BD ( 2) C 14- O 15 41. BD*( 1) C 1- C 2 0.61 0.91 0.021 37. BD ( 2) C 14- O 15 45. BD*( 1) C 2- C 3 1.53 1.04 0.036 37. BD ( 2) C 14- O 15 62. BD*( 2) C 14- O 15 1.07 0.60 0.023 38. BD ( 1) C 14- O 16 46. BD*( 2) C 2- C 3 0.90 0.88 0.025 38. BD ( 1) C 14- O 16 88. RY ( 2) C 2 0.58 1.47 0.026 39. BD ( 1) O 16- H 17 47. BD*( 1) C 2- C 14 4.67 1.06 0.063 39. BD ( 1) O 16- H 17 61. BD*( 1) C 14- O 15 1.05 1.20 0.032 39. BD ( 1) O 16- H 17 87. RY ( 1) C 2 0.63 1.85 0.030 39. BD ( 1) O 16- H 17 265. RY ( 1) C 14 0.86 1.79 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H9O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99998 -10.21767 2. CR ( 1) C 2 1.99999 -10.30849 3. CR ( 1) C 3 1.99999 -10.25250 4. CR ( 1) C 4 1.99999 -10.24201 5. CR ( 1) C 5 1.99999 -10.22151 6. CR ( 1) C 6 1.99999 -10.24451 7. CR ( 1) C 7 1.99999 -10.22160 8. CR ( 1) C 8 1.99999 -10.24342 9. CR ( 1) C 14 1.99998 -10.36279 10. CR ( 1) O 15 1.99999 -19.16917 11. CR ( 1) O 16 1.99999 -19.21976 12. LP ( 1) O 15 1.97950 -0.61633 265(v),47(v),63(v),284(v) 276(v),275(v) 13. LP ( 2) O 15 1.81359 -0.31995 63(v),47(v),266(v),46(r) 290(g) 14. LP ( 1) O 16 1.96987 -0.58316 61(v),62(v),265(v),269(v) 47(v),333(v) 15. LP ( 2) O 16 1.78864 -0.38243 62(v),61(v),268(v),332(v) 267(v) 16. BD ( 1) C 1- C 2 1.97650 -0.63913 49(v),110(v),62(v),267(v) 45(g),61(v),109(v),115(v) 17. BD ( 1) C 1- H 18 1.93747 -0.50703 46(v),45(v) 18. BD ( 1) C 1- H 19 1.98390 -0.51703 47(v) 19. BD ( 1) C 1- H 20 1.93585 -0.50678 46(v),45(v) 20. BD ( 1) C 2- C 3 1.97524 -0.68846 48(g),49(g),131(v),62(v) 57(v),218(v),41(g),50(v) 65(v),267(v) 21. BD ( 2) C 2- C 3 1.54262 -0.31473 58(v),51(v),46(g),63(v) 61(v),44(v),220(v),133(v) 42(v),62(v),66(v),111(g) 22. BD ( 1) C 2- C 14 1.96950 -0.65083 48(v),64(v),287(v),43(v) 110(v),65(v),309(v),109(v) 61(g) 23. BD ( 1) C 3- C 4 1.97323 -0.63476 45(g),47(v),54(v),49(g) 87(v),60(v),50(g),152(v) 153(v),218(v),95(v),91(v) 24. BD ( 1) C 3- C 8 1.97247 -0.63463 41(v),45(g),59(v),48(g) 87(v),52(v),57(g),196(v) 197(v),131(v),205(v) 25. BD ( 1) C 4- C 5 1.97945 -0.65228 45(v),109(v),56(v),48(g) 53(g),174(v),52(g),54(g) 175(v),260(v),114(v) 26. BD ( 2) C 4- C 5 1.64284 -0.30079 40(v),46(v),179(v),51(g) 111(v) 27. BD ( 1) C 4- H 13 1.97969 -0.53175 49(v),53(v),152(v),54(v) 109(v),112(v),50(g) 28. BD ( 1) C 5- C 6 1.98153 -0.64278 52(v),59(v),50(g),132(v) 196(v),197(v),55(g),131(v) 54(g) 29. BD ( 1) C 5- H 12 1.97984 -0.51671 48(v),55(v),174(v),131(v) 52(v),56(v),50(g) 30. BD ( 1) C 6- C 7 1.98139 -0.64291 60(v),54(v),57(g),218(v) 152(v),219(v),153(v),53(g) 59(g) 31. BD ( 1) C 6- H 11 1.98108 -0.52562 50(v),57(v),196(v),152(v) 54(v),59(v) 32. BD ( 1) C 7- C 8 1.98127 -0.65459 45(v),56(v),55(g),49(g) 110(v),174(v),59(g),60(g) 109(v),175(v) 33. BD ( 2) C 7- C 8 1.64317 -0.30162 40(v),46(v),179(v),58(g) 34. BD ( 1) C 7- H 10 1.97955 -0.51707 49(v),53(v),218(v),174(v) 60(v),56(v),57(g) 35. BD ( 1) C 8- H 9 1.97820 -0.53369 48(v),55(v),196(v),59(v) 116(v),109(v),62(r) 36. BD ( 1) C 14- O 15 1.99278 -0.88548 47(g),88(v),41(v),46(v) 37. BD ( 2) C 14- O 15 1.99151 -0.53777 45(v),62(g),41(v) 38. BD ( 1) C 14- O 16 1.99537 -0.90577 46(v),88(v) 39. BD ( 1) O 16- H 17 1.98165 -0.74178 47(v),61(v),265(v),87(r) ------ non-Lewis ---------------------------------- 40. LV ( 1) C 6 0.79859 -0.15380 41. BD*( 1) C 1- C 2 0.01152 0.37673 42. BD*( 1) C 1- H 18 0.00653 0.35199 43. BD*( 1) C 1- H 19 0.00683 0.37662 44. BD*( 1) C 1- H 20 0.00687 0.35069 45. BD*( 1) C 2- C 3 0.02668 0.50720 46. BD*( 2) C 2- C 3 0.15546 -0.03002 47. BD*( 1) C 2- C 14 0.07387 0.31580 48. BD*( 1) C 3- C 4 0.02693 0.45651 49. BD*( 1) C 3- C 8 0.02523 0.46270 50. BD*( 1) C 4- C 5 0.01243 0.54360 51. BD*( 2) C 4- C 5 0.17873 -0.00763 52. BD*( 1) C 4- H 13 0.01277 0.41092 53. BD*( 1) C 5- C 6 0.01457 0.51125 54. BD*( 1) C 5- H 12 0.01396 0.40806 55. BD*( 1) C 6- C 7 0.01445 0.51167 56. BD*( 1) C 6- H 11 0.01166 0.40828 57. BD*( 1) C 7- C 8 0.01224 0.55245 58. BD*( 2) C 7- C 8 0.18158 -0.00847 59. BD*( 1) C 7- H 10 0.01388 0.40744 60. BD*( 1) C 8- H 9 0.01226 0.40161 61. BD*( 1) C 14- O 15 0.06196 0.45772 62. BD*( 2) C 14- O 15 0.18906 0.06320 63. BD*( 1) C 14- O 16 0.09532 0.33056 64. BD*( 1) O 16- H 17 0.00961 0.35266 65. RY ( 1) C 1 0.00353 0.82395 66. RY ( 2) C 1 0.00071 0.74907 67. RY ( 3) C 1 0.00054 2.06322 68. RY ( 4) C 1 0.00024 0.74602 69. RY ( 5) C 1 0.00019 1.17589 70. RY ( 6) C 1 0.00015 1.10366 71. RY ( 7) C 1 0.00007 1.81504 72. RY ( 8) C 1 0.00003 1.61282 73. RY ( 9) C 1 0.00003 1.21587 74. RY (10) C 1 0.00002 1.64559 75. RY (11) C 1 0.00002 2.47736 76. RY (12) C 1 0.00001 2.85272 77. RY (13) C 1 0.00001 1.54275 78. RY (14) C 1 0.00000 3.17434 79. RY (15) C 1 0.00000 3.47873 80. RY (16) C 1 0.00000 3.43745 81. RY (17) C 1 0.00000 2.12850 82. RY (18) C 1 0.00000 3.12386 83. RY (19) C 1 0.00000 13.92773 84. RY (20) C 1 0.00000 3.32424 85. RY (21) C 1 0.00000 2.97216 86. RY (22) C 1 0.00000 7.88611 87. RY ( 1) C 2 0.00679 1.11238 88. RY ( 2) C 2 0.00492 0.56227 89. RY ( 3) C 2 0.00119 1.44602 90. RY ( 4) C 2 0.00096 1.39070 91. RY ( 5) C 2 0.00069 3.48144 92. RY ( 6) C 2 0.00059 2.27163 93. RY ( 7) C 2 0.00032 2.33662 94. RY ( 8) C 2 0.00023 2.06166 95. RY ( 9) C 2 0.00022 5.77416 96. RY (10) C 2 0.00015 2.64744 97. RY (11) C 2 0.00011 4.91482 98. RY (12) C 2 0.00010 2.52855 99. RY (13) C 2 0.00008 2.28909 100. RY (14) C 2 0.00007 1.86907 101. RY (15) C 2 0.00004 2.40265 102. RY (16) C 2 0.00003 3.19485 103. RY (17) C 2 0.00001 2.20354 104. RY (18) C 2 0.00001 3.28584 105. RY (19) C 2 0.00000 5.31089 106. RY (20) C 2 0.00000 4.65135 107. RY (21) C 2 0.00000 2.94836 108. RY (22) C 2 0.00000 3.61122 109. RY ( 1) C 3 0.00726 1.13064 110. RY ( 2) C 3 0.00576 1.42279 111. RY ( 3) C 3 0.00071 0.89933 112. RY ( 4) C 3 0.00054 3.37412 113. RY ( 5) C 3 0.00050 2.01095 114. RY ( 6) C 3 0.00047 2.97245 115. RY ( 7) C 3 0.00044 2.19771 116. RY ( 8) C 3 0.00029 3.37066 117. RY ( 9) C 3 0.00027 1.15813 118. RY (10) C 3 0.00018 3.24146 119. RY (11) C 3 0.00016 3.26875 120. RY (12) C 3 0.00010 1.15433 121. RY (13) C 3 0.00008 2.76410 122. RY (14) C 3 0.00002 3.85610 123. RY (15) C 3 0.00001 5.99431 124. RY (16) C 3 0.00001 3.30791 125. RY (17) C 3 0.00001 2.58295 126. RY (18) C 3 0.00001 6.47667 127. RY (19) C 3 0.00000 2.62754 128. RY (20) C 3 0.00000 4.59133 129. RY (21) C 3 0.00000 3.10057 130. RY (22) C 3 0.00000 3.54859 131. RY ( 1) C 4 0.00510 1.27410 132. RY ( 2) C 4 0.00204 1.29285 133. RY ( 3) C 4 0.00092 0.84986 134. RY ( 4) C 4 0.00043 1.33725 135. RY ( 5) C 4 0.00033 2.07062 136. RY ( 6) C 4 0.00026 3.07241 137. RY ( 7) C 4 0.00015 3.02126 138. RY ( 8) C 4 0.00010 2.19851 139. RY ( 9) C 4 0.00006 2.13535 140. RY (10) C 4 0.00004 1.41824 141. RY (11) C 4 0.00003 1.27546 142. RY (12) C 4 0.00002 1.44610 143. RY (13) C 4 0.00001 2.74857 144. RY (14) C 4 0.00001 3.75523 145. RY (15) C 4 0.00000 1.64950 146. RY (16) C 4 0.00000 3.75228 147. RY (17) C 4 0.00000 1.52661 148. RY (18) C 4 0.00000 3.01648 149. RY (19) C 4 0.00000 3.30848 150. RY (20) C 4 0.00000 14.88558 151. RY (21) C 4 0.00000 5.83699 152. RY ( 1) C 5 0.00585 1.28842 153. RY ( 2) C 5 0.00164 1.34060 154. RY ( 3) C 5 0.00054 0.52977 155. RY ( 4) C 5 0.00043 2.21967 156. RY ( 5) C 5 0.00029 2.49786 157. RY ( 6) C 5 0.00022 2.38818 158. RY ( 7) C 5 0.00012 2.53939 159. RY ( 8) C 5 0.00004 1.48929 160. RY ( 9) C 5 0.00002 1.39715 161. RY (10) C 5 0.00001 2.62408 162. RY (11) C 5 0.00001 2.32495 163. RY (12) C 5 0.00001 4.42125 164. RY (13) C 5 0.00000 3.11276 165. RY (14) C 5 0.00000 1.35701 166. RY (15) C 5 0.00000 3.04071 167. RY (16) C 5 0.00000 2.81007 168. RY (17) C 5 0.00000 5.21865 169. RY (18) C 5 0.00000 3.79603 170. RY (19) C 5 0.00000 6.65052 171. RY (20) C 5 0.00000 6.02280 172. RY (21) C 5 0.00000 3.05601 173. RY (22) C 5 0.00000 2.80667 174. RY ( 1) C 6 0.00549 1.30110 175. RY ( 2) C 6 0.00140 1.31068 176. RY ( 3) C 6 0.00040 2.18996 177. RY ( 4) C 6 0.00038 2.28446 178. RY ( 5) C 6 0.00033 2.33763 179. RY ( 6) C 6 0.00030 0.52507 180. RY ( 7) C 6 0.00011 2.48956 181. RY ( 8) C 6 0.00003 2.42785 182. RY ( 9) C 6 0.00002 2.85611 183. RY (10) C 6 0.00001 2.80803 184. RY (11) C 6 0.00001 3.16740 185. RY (12) C 6 0.00000 1.68720 186. RY (13) C 6 0.00000 3.03970 187. RY (14) C 6 0.00000 1.36548 188. RY (15) C 6 0.00000 1.78008 189. RY (16) C 6 0.00000 2.79352 190. RY (17) C 6 0.00000 17.36245 191. RY (18) C 6 0.00000 1.62064 192. RY (19) C 6 0.00000 3.23728 193. RY (20) C 6 0.00000 2.09253 194. RY (21) C 6 0.00000 1.62899 195. RY (22) C 6 0.00000 3.17971 196. RY ( 1) C 7 0.00581 1.29527 197. RY ( 2) C 7 0.00182 1.37847 198. RY ( 3) C 7 0.00056 0.50957 199. RY ( 4) C 7 0.00052 2.30480 200. RY ( 5) C 7 0.00030 2.40220 201. RY ( 6) C 7 0.00021 2.44466 202. RY ( 7) C 7 0.00011 2.79202 203. RY ( 8) C 7 0.00005 2.09989 204. RY ( 9) C 7 0.00004 0.99381 205. RY (10) C 7 0.00003 1.94598 206. RY (11) C 7 0.00001 3.10773 207. RY (12) C 7 0.00001 2.66159 208. RY (13) C 7 0.00001 3.12084 209. RY (14) C 7 0.00000 4.34585 210. RY (15) C 7 0.00000 3.08087 211. RY (16) C 7 0.00000 2.75259 212. RY (17) C 7 0.00000 2.13238 213. RY (18) C 7 0.00000 2.56766 214. RY (19) C 7 0.00000 2.89244 215. RY (20) C 7 0.00000 13.43987 216. RY (21) C 7 0.00000 2.36955 217. RY (22) C 7 0.00000 3.93770 218. RY ( 1) C 8 0.00475 1.29916 219. RY ( 2) C 8 0.00150 1.36771 220. RY ( 3) C 8 0.00122 0.51169 221. RY ( 4) C 8 0.00061 1.59329 222. RY ( 5) C 8 0.00056 2.47403 223. RY ( 6) C 8 0.00027 3.01224 224. RY ( 7) C 8 0.00019 1.98001 225. RY ( 8) C 8 0.00017 2.79622 226. RY ( 9) C 8 0.00009 3.31767 227. RY (10) C 8 0.00006 1.51413 228. RY (11) C 8 0.00006 7.75079 229. RY (12) C 8 0.00003 1.67304 230. RY (13) C 8 0.00002 3.16725 231. RY (14) C 8 0.00001 2.56120 232. RY (15) C 8 0.00001 3.37756 233. RY (16) C 8 0.00001 4.01278 234. RY (17) C 8 0.00000 2.63519 235. RY (18) C 8 0.00000 3.46453 236. RY (19) C 8 0.00000 3.26755 237. RY (20) C 8 0.00000 2.98706 238. RY (21) C 8 0.00000 3.03145 239. RY (22) C 8 0.00000 3.80423 240. RY ( 1) H 9 0.00061 0.84177 241. RY ( 2) H 9 0.00028 2.66411 242. RY ( 3) H 9 0.00012 1.77969 243. RY ( 4) H 9 0.00007 2.17503 244. RY ( 5) H 9 0.00003 2.22937 245. RY ( 1) H 10 0.00094 0.90945 246. RY ( 2) H 10 0.00020 2.46132 247. RY ( 3) H 10 0.00010 1.78573 248. RY ( 4) H 10 0.00004 2.18224 249. RY ( 5) H 10 0.00002 2.24251 250. RY ( 1) H 11 0.00053 1.42956 251. RY ( 2) H 11 0.00013 2.07527 252. RY ( 3) H 11 0.00007 1.76390 253. RY ( 4) H 11 0.00003 2.15989 254. RY ( 5) H 11 0.00002 2.20846 255. RY ( 1) H 12 0.00099 0.87532 256. RY ( 2) H 12 0.00019 2.39905 257. RY ( 3) H 12 0.00010 1.78463 258. RY ( 4) H 12 0.00005 2.17398 259. RY ( 5) H 12 0.00003 2.27471 260. RY ( 1) H 13 0.00108 0.97552 261. RY ( 2) H 13 0.00029 2.64514 262. RY ( 3) H 13 0.00011 1.78179 263. RY ( 4) H 13 0.00004 2.16694 264. RY ( 5) H 13 0.00003 2.23351 265. RY ( 1) C 14 0.01590 1.04525 266. RY ( 2) C 14 0.00611 1.86195 267. RY ( 3) C 14 0.00371 1.08054 268. RY ( 4) C 14 0.00346 1.68843 269. RY ( 5) C 14 0.00252 1.66972 270. RY ( 6) C 14 0.00096 2.45126 271. RY ( 7) C 14 0.00046 1.80958 272. RY ( 8) C 14 0.00017 4.64239 273. RY ( 9) C 14 0.00016 1.61942 274. RY (10) C 14 0.00010 3.30074 275. RY (11) C 14 0.00004 1.79902 276. RY (12) C 14 0.00003 2.64936 277. RY (13) C 14 0.00002 1.64501 278. RY (14) C 14 0.00002 4.80316 279. RY (15) C 14 0.00001 2.44145 280. RY (16) C 14 0.00001 5.89977 281. RY (17) C 14 0.00001 3.01365 282. RY (18) C 14 0.00000 4.25858 283. RY (19) C 14 0.00000 1.53819 284. RY (20) C 14 0.00000 2.13459 285. RY (21) C 14 0.00000 2.69949 286. RY (22) C 14 0.00000 2.68189 287. RY ( 1) O 15 0.00337 0.76258 288. RY ( 2) O 15 0.00072 0.69671 289. RY ( 3) O 15 0.00027 0.90081 290. RY ( 4) O 15 0.00014 1.31836 291. RY ( 5) O 15 0.00007 2.35473 292. RY ( 6) O 15 0.00004 1.93248 293. RY ( 7) O 15 0.00004 1.58470 294. RY ( 8) O 15 0.00002 2.16205 295. RY ( 9) O 15 0.00001 1.56054 296. RY (10) O 15 0.00001 1.91088 297. RY (11) O 15 0.00001 1.95647 298. RY (12) O 15 0.00001 1.69544 299. RY (13) O 15 0.00000 5.86738 300. RY (14) O 15 0.00000 26.83037 301. RY (15) O 15 0.00000 11.98992 302. RY (16) O 15 0.00000 6.57575 303. RY (17) O 15 0.00000 5.99582 304. RY (18) O 15 0.00000 4.42012 305. RY (19) O 15 0.00000 6.21301 306. RY (20) O 15 0.00000 12.70946 307. RY (21) O 15 0.00000 12.10923 308. RY (22) O 15 0.00000 6.02772 309. RY ( 1) O 16 0.00242 0.82903 310. RY ( 2) O 16 0.00129 0.49507 311. RY ( 3) O 16 0.00043 1.36863 312. RY ( 4) O 16 0.00024 1.18479 313. RY ( 5) O 16 0.00011 2.14172 314. RY ( 6) O 16 0.00003 1.46789 315. RY ( 7) O 16 0.00003 1.40510 316. RY ( 8) O 16 0.00002 1.75093 317. RY ( 9) O 16 0.00002 1.58542 318. RY (10) O 16 0.00001 1.59423 319. RY (11) O 16 0.00001 1.50006 320. RY (12) O 16 0.00000 2.53635 321. RY (13) O 16 0.00000 6.12752 322. RY (14) O 16 0.00000 4.37596 323. RY (15) O 16 0.00000 37.28909 324. RY (16) O 16 0.00000 11.80981 325. RY (17) O 16 0.00000 6.82356 326. RY (18) O 16 0.00000 3.14511 327. RY (19) O 16 0.00000 6.24197 328. RY (20) O 16 0.00000 9.56122 329. RY (21) O 16 0.00000 6.34133 330. RY (22) O 16 0.00000 7.41001 331. RY ( 1) H 17 0.00092 1.54709 332. RY ( 2) H 17 0.00063 1.74574 333. RY ( 3) H 17 0.00049 1.48505 334. RY ( 4) H 17 0.00015 2.12752 335. RY ( 5) H 17 0.00001 2.44419 336. RY ( 1) H 18 0.00088 0.75477 337. RY ( 2) H 18 0.00008 2.21289 338. RY ( 3) H 18 0.00005 1.96237 339. RY ( 4) H 18 0.00003 2.17642 340. RY ( 5) H 18 0.00002 2.05492 341. RY ( 1) H 19 0.00072 0.67550 342. RY ( 2) H 19 0.00008 2.30837 343. RY ( 3) H 19 0.00006 2.29974 344. RY ( 4) H 19 0.00004 1.87363 345. RY ( 5) H 19 0.00001 2.08437 346. RY ( 1) H 20 0.00084 0.79361 347. RY ( 2) H 20 0.00008 2.18126 348. RY ( 3) H 20 0.00005 1.88300 349. RY ( 4) H 20 0.00004 2.27839 350. RY ( 5) H 20 0.00002 2.03692 ------------------------------- Total Lewis 75.88755 ( 97.2917%) Valence non-Lewis 1.97298 ( 2.5295%) Rydberg non-Lewis 0.13946 ( 0.1788%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 15 2 16 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 16 17 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 7 initial TOPO matrices: NLS = 1; NBI = 6; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 7/7 0.06305471 7 7 0 330 0 2.000 1.233 2 70/309 0.05875636 90 446 -40 613 0 0.151 0.069 3 108/1004 0.05781250 166 2987 -145 566 0 0.131 0.040 QPNRT(108/1004): D(0)=0.07770716; D(w)=0.05781250; dbmax=0.131; dbrms=0.040 Timing(sec): search=292.82; Gram matrix=96.44; minimize=2.07; other=2.32 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 15. O 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 0 16. O 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 1 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 0 1 1 2. C 0 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. C 0 0 0 8. C 0 0 0 9. H 0 0 0 10. H 0 0 0 11. H 0 0 0 12. H 0 0 0 13. H 0 0 0 14. C 0 0 0 15. O 0 0 0 16. O 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 4.37 2 4.32 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 3.89 ( C 1- C 2), C 1- H 18, C 2- C 14, ( C 14- O 15), O 15- O 16, ( O 16) 4 3.84 ( C 1- C 2), C 1- H 18, C 2- C 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), O 15- O 16, ( O 16) 5 3.80 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 14- O 15), ( C 2) 6 3.74 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2) 7 3.41 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), O 15, O 15, ( O 16) 8 3.32 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), O 15, O 15, ( O 16) 9 3.31 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), O 15, O 15, ( O 16) 10 2.93 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 14- O 15), ( C 2), C 4 11 2.84 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2), C 8 12 2.63 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 14- O 15), ( C 2), O 15 13 2.63 ( C 1- C 2), C 1- H 18, C 2- C 14, ( C 14- O 15), O 15- O 16, ( O 16) 14 2.57 ( C 1- C 2), C 1- H 18, C 2- C 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), O 15- O 16, ( O 16) 15 2.54 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2), O 15 16 2.53 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 14- O 15), ( C 2), O 15 17 2.36 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 16, ( C 14- O 15), ( C 2), O 15, ( O 16) 18 2.30 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 16, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2), O 15, ( O 16) 19 1.51 C 1- H 18, ( C 1- H 20), C 2- C 14, ( C 14- O 16), ( C 2), O 16 20 1.45 C 1- H 18, ( C 1- H 20), C 2- C 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 16), ( C 2), O 16 21 1.44 C 1- H 18, ( C 1- H 20), ( C 2- C 3), C 2- C 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2), C 3, C 4, O 15 22 1.14 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 14- O 16), ( C 2), O 16 23 1.13 C 1- H 18, ( C 1- H 20), ( C 2), H 20 24 1.07 C 1- H 18, ( C 1- H 20), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 2), H 20 25 1.05 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 16), ( C 2), O 16 26 1.04 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 14- O 16), ( C 2), O 16 27 0.94 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), ( C 14- O 15), ( C 2), C 5 28 0.85 C 1- H 18, ( C 1- H 20), ( C 2- C 3), C 2- C 14, ( C 3- C 8), ( C 14- O 15), ( C 2), C 3, C 8, O 15 29 0.84 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- H 9), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 6, O 15, O 15, ( O 16) 30 0.84 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 6, O 15, O 15, ( O 16) 31 0.83 C 1- H 18, ( C 1- H 19), ( C 2), H 19 32 0.78 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 4), ( C 4- C 5), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 4, C 5, O 15, O 15, ( O 16) 33 0.78 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 14- O 15), ( C 2), C 6 34 0.77 C 1- H 18, ( C 1- H 19), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 2), H 19 35 0.77 ( C 1- C 2), ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 8, O 15, O 15, ( O 16) 36 0.76 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 14- O 15), ( C 2), C 7 37 0.76 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 6- H 11), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 4, O 15, O 15, ( O 16) 38 0.76 C 1- H 18, ( C 1- H 20), ( C 2- C 3), C 2- C 14, C 3- C 4, ( C 4- C 5), ( C 14- O 15), O 15 39 0.75 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), ( C 14- O 15), ( C 2), H 11 40 0.73 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 4- C 5), C 5- C 6, ( C 6- H 11), ( C 14- O 15), ( C 2), H 11 41 0.71 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2), C 6 42 0.67 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 8, O 15, O 15, ( O 16) 43 0.67 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, C 3- C 4, ( C 3- C 8), ( C 4- H 13), ( C 14- O 15), ( C 2), H 13 44 0.64 C 1- H 18, ( C 1- H 20), ( C 2- C 3), C 2- C 14, ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 14- O 15), ( C 2), C 7, O 15 45 0.62 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), ( C 14- O 15), ( C 2), H 10 46 0.62 C 1- H 18, ( C 1- H 20), ( C 2- C 3), C 2- C 14, ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 14- O 15), O 15 47 0.61 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 14- O 15), ( C 2), H 12 48 0.61 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), H 9, O 15, O 15, ( O 16) 49 0.60 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 4), ( C 3- C 8), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 3, C 4, O 15, O 15, ( O 16) 50 0.60 ( C 1- C 2), ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), ( C 14- O 15), ( C 14- O 15), C 14- O 16, C 1, ( C 2), O 15, O 15, ( O 16) 51 0.56 ( C 1- C 2), ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 8, O 15, O 15, ( O 16) 52 0.51 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 5, O 15, O 15, ( O 16) 53 0.50 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 14- O 15), ( C 2), C 4 54 0.50 ( C 1- C 2), ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 14- O 15), C 14- O 16, C 1, ( C 2), O 15, O 15, ( O 16) 55 0.50 C 2- O 15, ( C 14- O 15), ( C 2), C 14 56 0.48 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), ( C 14- O 15), ( C 2), C 8 57 0.47 ( C 1- C 2), ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 8), ( C 14- O 15), ( C 14- O 15), C 14- O 16, C 1, ( C 2), O 15, O 15, ( O 16) 58 0.46 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- H 9), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), H 9, O 15, O 15, ( O 16) 59 0.44 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2), H 13 60 0.44 C 2- O 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2), C 14 61 0.44 ( C 1- C 2), ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 8), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 8, O 15, O 15, ( O 16) 62 0.44 C 1- H 18, ( C 1- H 20), ( C 2- C 3), C 2- C 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), C 3, O 15 63 0.41 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2), C 8 64 0.40 ( C 1- C 2), ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2), C 8, O 15 65 0.40 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 6, O 15, O 15, ( O 16) 66 0.40 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 6, O 15, O 15, ( O 16) 67 0.39 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- C 14, ( C 14- O 15), ( C 14- O 16), ( C 2), O 15 68 0.37 ( C 1- C 2), C 1- H 18, ( C 2- C 3), C 2- C 14, C 2- O 15, C 3- C 4, ( C 4- C 5), ( C 14- O 15) 69 0.37 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- H 12), ( C 6- C 7), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 7, O 15, O 15, ( O 16) 70 0.34 C 1- H 18, ( C 1- H 20), ( C 2- C 3), C 2- C 14, C 3- C 4, ( C 4- C 5), ( C 14- O 15), ( C 2), C 5, O 15 71 0.34 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- C 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 14- O 16), ( C 2), O 15 72 0.33 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 4), ( C 4- C 5), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 3, C 4, O 15, O 15, ( O 16) 73 0.32 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 3- C 8), C 7- C 8, ( C 7- H 10), ( C 14- O 15), ( C 2), H 10 74 0.31 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 8), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 7, C 8, O 15, O 15, ( O 16) 75 0.30 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 6, O 15, O 15, ( O 16) 76 0.29 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 6, O 15, O 15, ( O 16) 77 0.28 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 7, O 15, O 15, ( O 16) 78 0.27 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), H 11, O 15, O 15, ( O 16) 79 0.27 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 14- O 15), ( C 2), H 9 80 0.25 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- C 14, ( C 14- O 15), ( C 14- O 15), ( C 2), O 15 81 0.23 ( C 1- C 2), C 1- H 18, ( C 2- C 3), C 2- C 14, C 2- O 15, ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 14- O 15) 82 0.22 C 1- H 18, ( C 1- H 19), C 2- O 15, ( C 14- O 15), ( C 2), C 14 83 0.21 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- H 12), ( C 6- C 7), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), H 12, O 15, O 15, ( O 16) 84 0.20 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), H 12, O 15, O 15, ( O 16) 85 0.19 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), H 10, O 15, O 15, ( O 16) 86 0.19 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- C 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 14- O 15), ( C 2), O 15 87 0.19 ( C 1- C 2), C 1- H 18, ( C 1- H 20), C 2- C 14, C 2- C 14, ( C 14- O 15), ( C 14- O 15), ( C 2), O 15, O 15 88 0.18 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 4- C 5), C 5- C 6, ( C 6- H 11), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), H 11, O 15, O 15, ( O 16) 89 0.17 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, ( C 8- H 9), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), H 9, O 15, O 15, ( O 16) 90 0.17 C 1- H 18, ( C 1- H 19), C 2- O 15, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2), C 14 91 0.16 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), C 14, O 15, O 15, ( O 16) 92 0.16 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 4- C 5), C 5- C 6, ( C 6- H 11), ( C 14- O 15), ( C 2), C 4 93 0.15 ( C 1- C 2), C 1- H 18, C 2- C 14, C 2- O 15, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 2), C 3 94 0.14 C 1- H 18, ( C 1- H 20), ( C 2- C 3), C 2- C 14, ( C 3- C 8), ( C 14- O 15), C 3, O 15 95 0.13 ( C 1- C 2), C 1- H 18, ( C 1- H 20), C 2- C 14, C 2- C 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 14- O 15), ( C 2), O 15, O 15 96 0.13 ( C 1- C 2), C 1- H 18, C 2- C 14, ( C 14- O 15), O 15- O 16, ( O 16) 97 0.13 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), H 13, O 15, O 15, ( O 16) 98 0.12 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), H 12, O 15, O 15, ( O 16) 99 0.10 ( C 1- C 2), C 1- H 18, C 2- C 3, C 2- C 14, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), ( C 14- O 15), ( C 14- O 15), C 14- O 16, ( C 2), H 12, O 15, O 15, ( O 16) others 0.39 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0157 1.1824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.1932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.1824 0.2444 1.3987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9892 --- 1.2622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1932 --- 0.1365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.3987 0.0400 1.2549 0.0000 0.0000 0.0000 1.2540 0.0000 c 0.0000 1.2622 --- 1.1469 0.0000 0.0000 0.0000 1.1481 0.0000 i 0.0000 0.1365 --- 0.1081 0.0000 0.0000 0.0000 0.1058 0.0000 4. C t 0.0000 0.0000 1.2549 0.0752 1.5510 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.1469 --- 1.4843 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1081 --- 0.0667 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5510 0.0259 1.4284 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4843 --- 1.3358 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0667 --- 0.0927 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4284 0.0468 1.4349 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3358 --- 1.3381 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0927 --- 0.0967 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4349 0.0237 1.5491 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3381 --- 1.4807 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0967 --- 0.0684 0.0000 8. C t 0.0000 0.0000 1.2540 0.0000 0.0000 0.0000 1.5491 0.0776 0.9614 c 0.0000 0.0000 1.1481 0.0000 0.0000 0.0000 1.4807 --- 0.7344 i 0.0000 0.0000 0.1058 0.0000 0.0000 0.0000 0.0684 --- 0.2269 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9614 0.0150 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7344 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2269 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9742 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7350 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9597 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7320 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2277 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9719 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7339 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2380 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9644 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2279 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.8744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.1789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. O t 0.0000 0.0466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.8931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9037 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6666 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2371 2. C t 0.0000 0.0000 0.0000 0.0000 0.8744 0.1789 0.0466 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.8465 0.0200 0.0006 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0280 0.1590 0.0460 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9644 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2279 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0156 1.9390 1.1710 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 1.1321 0.6488 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.8068 0.5222 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 1.9390 1.6794 0.1314 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.1321 --- 0.0624 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.8068 --- 0.0690 0.0000 0.0000 16. O t 0.0000 0.0000 0.0000 0.0000 1.1710 0.1314 1.6437 1.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6488 0.0624 --- 0.4381 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.5222 0.0690 --- 0.5619 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4381 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5619 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9801 0.8931 c 0.7435 0.6595 i 0.2366 0.2336 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0160 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0220 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9594 3.0589 0.9005 7.9501 2. C 3.6810 3.1184 0.5626 7.8508 3. C 3.9076 3.5572 0.3504 7.8951 4. C 3.7703 3.3676 0.4027 7.6910 5. C 3.9514 3.5540 0.3974 7.9546 6. C 3.8230 3.4059 0.4171 7.7397 7. C 3.9582 3.5539 0.4043 7.9637 8. C 3.7644 3.3633 0.4011 7.6840 9. H 0.9614 0.7344 0.2269 1.9527 10. H 0.9742 0.7350 0.2392 1.9711 11. H 0.9597 0.7320 0.2277 1.9582 12. H 0.9719 0.7339 0.2380 1.9687 13. H 0.9644 0.7365 0.2279 1.9541 14. C 3.9844 2.6274 1.3570 8.0000 15. O 2.2493 1.2145 1.0349 7.8574 16. O 2.3490 1.1498 1.1991 7.9855 17. H 1.0000 0.4381 0.5619 2.0000 18. H 0.9037 0.6666 0.2371 1.8075 19. H 0.9801 0.7435 0.2366 1.9922 20. H 0.8931 0.6595 0.2336 1.8302 $NRTSTR STR ! Wgt=4.37%; rhoNL=3.85275; D(0)=0.10493 LONE 2 1 15 1 16 2 END BOND D 1 2 S 1 19 S 1 20 S 2 3 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 T 14 15 S 14 16 S 16 17 END END STR ! Wgt=4.32%; rhoNL=3.85084; D(0)=0.10491 LONE 2 1 15 1 16 2 END BOND D 1 2 S 1 19 S 1 20 S 2 3 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 T 14 15 S 14 16 S 16 17 END END STR ! Wgt=3.89%; rhoNL=3.73595; D(0)=0.10333 LONE 2 1 15 1 16 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 15 16 S 16 17 END END STR ! Wgt=3.84%; rhoNL=3.73404; D(0)=0.10330 LONE 2 1 15 1 16 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 15 16 S 16 17 END END STR ! Wgt=3.80%; rhoNL=2.42579; D(0)=0.08327 LONE 15 1 16 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=3.74%; rhoNL=2.42388; D(0)=0.08324 LONE 15 1 16 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=3.41%; rhoNL=2.51518; D(0)=0.08479 LONE 15 3 16 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 14 15 D 14 16 S 16 17 END END STR ! Wgt=3.32%; rhoNL=2.65669; D(0)=0.08714 LONE 15 3 16 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 14 15 D 14 16 S 16 17 END END STR ! Wgt=3.31%; rhoNL=2.65806; D(0)=0.08716 LONE 15 3 16 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 14 15 D 14 16 S 16 17 END END STR ! Wgt=2.93%; rhoNL=3.21810; D(0)=0.09590 LONE 4 1 15 1 16 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=2.84%; rhoNL=3.21430; D(0)=0.09585 LONE 8 1 15 1 16 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=2.63%; rhoNL=2.11244; D(0)=0.07771 LONE 15 2 16 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=2.63%; rhoNL=3.57132; D(0)=0.10103 LONE 2 1 15 1 16 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 15 16 S 16 17 END END STR ! Wgt=2.57%; rhoNL=3.56941; D(0)=0.10100 LONE 2 1 15 1 16 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 15 16 S 16 17 END END STR ! Wgt=2.54%; rhoNL=2.25396; D(0)=0.08027 LONE 15 2 16 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=2.53%; rhoNL=2.25532; D(0)=0.08029 LONE 15 2 16 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=2.36%; rhoNL=2.45186; D(0)=0.08371 LONE 15 2 16 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 14 S 2 16 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=2.30%; rhoNL=2.44995; D(0)=0.08368 LONE 15 2 16 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 14 S 2 16 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.51%; rhoNL=3.99453; D(0)=0.10684 LONE 15 1 16 3 END BOND D 1 2 S 1 18 S 1 19 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 T 14 15 S 16 17 END END STR ! Wgt=1.45%; rhoNL=3.99262; D(0)=0.10682 LONE 15 1 16 3 END BOND D 1 2 S 1 18 S 1 19 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 T 14 15 S 16 17 END END STR ! Wgt=1.44%; rhoNL=4.85121; D(0)=0.11774 LONE 3 1 4 1 15 2 16 2 END BOND D 1 2 S 1 18 S 1 19 S 2 14 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.14%; rhoNL=3.13488; D(0)=0.09466 LONE 15 1 16 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 T 14 15 S 16 17 END END STR ! Wgt=1.13%; rhoNL=4.17217; D(0)=0.10919 LONE 15 1 16 2 20 1 END BOND D 1 2 S 1 18 S 1 19 S 2 3 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 T 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.07%; rhoNL=4.17026; D(0)=0.10917 LONE 15 1 16 2 20 1 END BOND D 1 2 S 1 18 S 1 19 S 2 3 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 T 14 15 S 14 16 S 16 17 END END STR ! Wgt=1.05%; rhoNL=3.27639; D(0)=0.09677 LONE 15 1 16 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 T 14 15 S 16 17 END END STR ! Wgt=1.04%; rhoNL=3.27776; D(0)=0.09679 LONE 15 1 16 3 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 T 14 15 S 16 17 END END $END NBO analysis completed in 399.64 CPU seconds (402 wall seconds) Maximum scratch memory used by NBO was 56899941 words (434.11 MB) Maximum scratch memory used by G16NBO was 195682 words (1.49 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556669/Gau-30598.EUF" Read unf file /scratch/webmo-13362/556669/Gau-30598.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C9H9O2(+1) C1-protonated atropic acid B3LYP/6-311+G(2d,p) NAtoms= 20 NBasis= 351 NBsUse= 350 ICharg= 1 Multip= 1 NE= 78 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 NRI=1 N= 20 Recovered energy= -498.778906181 dipole= 0.895066018537 0.656440065875 -0.808681327631 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C9H9O2(1+)\BESSELMAN\06-J an-2021\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF= (PCM,Solvent=Water) Geom=Connectivity\\C9H9O2(+1) C1-protonated atropi c acid B3LYP/6-311+G(2d,p)\\1,1\C\C,1,1.473241984\C,2,1.391984004,1,12 7.1021165\C,3,1.429706727,2,121.3852612,1,-0.00354444,0\C,4,1.37280981 1,3,120.1611804,2,-179.0976726,0\C,5,1.400707384,4,119.8060843,3,-0.18 055215,0\C,6,1.400208583,5,121.4146445,4,0.03058705,0\C,3,1.431355681, 4,118.6573554,5,0.24254019,0\H,8,1.081707941,3,120.0080683,4,179.80239 79,0\H,7,1.081268736,8,120.3611087,3,-179.9586305,0\H,6,1.08316475,5,1 19.2766574,4,-179.9342416,0\H,5,1.08134829,6,119.9506297,7,179.9481849 ,0\H,4,1.079614535,5,119.583723,6,179.9005302,0\C,2,1.510077076,3,119. 3867231,4,-176.6949766,0\O,14,1.203007192,2,120.136271,3,89.03555246,0 \O,14,1.324542885,2,112.755552,3,-92.9672168,0\H,16,0.975108391,14,109 .8009897,2,-177.2247533,0\H,1,1.096469078,2,108.6940143,3,-123.6018787 ,0\H,1,1.083785056,2,114.5202201,3,-0.56584097,0\H,1,1.097252771,2,108 .560866,3,122.3686202,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-498.77 89062\RMSD=6.664e-09\Dipole=1.0802773,-0.7952108,-0.2943857\Quadrupole =9.9929915,-15.402601,5.4096095,5.3072039,4.4253742,-0.5408946\PG=C01 [X(C9H9O2)]\\@ The archive entry for this job was punched. MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 1 hours 36 minutes 0.6 seconds. Elapsed time: 0 days 0 hours 8 minutes 34.7 seconds. File lengths (MBytes): RWF= 116 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 6 20:16:03 2021.