Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146437/Gau-2720054.inp" -scrdir="/scratch/webmo-1704971/146437/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2720055. 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 4-Aug-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------- C9H10O2 ethyl benzoate ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 11 A15 12 D14 0 H 9 B17 10 A16 11 D15 0 O 7 B18 8 A17 9 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.51294 B2 1.09232 B3 1.09153 B4 1.09153 B5 1.44701 B6 1.34889 B7 1.49076 B8 1.39661 B9 1.38805 B10 1.39255 B11 1.39197 B12 1.39704 B13 1.08131 B14 1.08341 B15 1.08372 B16 1.08334 B17 1.08226 B18 1.20971 B19 1.09126 B20 1.09126 A1 109.59214 A2 111.09357 A3 111.09357 A4 107.70789 A5 115.99879 A6 112.64654 A7 117.93022 A8 120.16679 A9 120.00571 A10 120.02422 A11 119.68794 A12 119.59633 A13 119.81539 A14 120.00694 A15 120.09577 A16 121.16743 A17 124.19083 A18 112.10018 A19 112.10018 D1 119.55957 D2 -119.55957 D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 0. D11 180. D12 180. D13 180. D14 180. D15 180. D16 0. D17 60.65388 D18 -60.65388 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 1.512941 3 1 0 1.029074 0.000000 1.879218 4 1 0 -0.502399 0.885837 1.905772 5 1 0 -0.502399 -0.885837 1.905772 6 8 0 -1.378449 0.000000 -0.440129 7 6 0 -1.572959 0.000000 -1.774926 8 6 0 -3.017168 0.000000 -2.144544 9 6 0 -3.344968 0.000000 -3.502141 10 6 0 -4.675226 0.000000 -3.898511 11 6 0 -5.686983 0.000000 -2.941670 12 6 0 -5.364921 0.000000 -1.587475 13 6 0 -4.034524 0.000000 -1.187092 14 1 0 -3.779050 0.000000 -0.136400 15 1 0 -6.151637 0.000000 -0.842592 16 1 0 -6.725584 0.000000 -3.251113 17 1 0 -4.924565 0.000000 -4.952770 18 1 0 -2.543740 0.000000 -4.229679 19 8 0 -0.666293 0.000000 -2.575765 20 1 0 0.495516 -0.881336 -0.410562 21 1 0 0.495516 0.881336 -0.410562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512941 0.000000 3 H 2.142535 1.092315 0.000000 4 H 2.160806 1.091526 1.769413 0.000000 5 H 2.160806 1.091526 1.769413 1.771674 0.000000 6 O 1.447009 2.390524 3.342984 2.656205 2.656205 7 C 2.371616 3.644759 4.485905 3.934253 3.934253 8 C 3.701672 4.741361 5.706377 4.849107 4.849107 9 C 4.842913 6.028255 6.934787 6.173365 6.173365 10 C 6.087374 7.151332 8.119187 7.203256 7.203256 11 C 6.402749 7.223942 8.267187 7.152784 7.152784 12 C 5.594859 6.196366 7.273316 6.052404 6.052404 13 C 4.205541 4.854644 5.919653 4.777701 4.777701 14 H 3.781510 4.123292 5.213518 3.961264 3.961264 15 H 6.209073 6.587197 7.679248 6.344454 6.344454 16 H 7.470155 8.241946 9.298119 8.130572 8.130572 17 H 6.984359 8.127531 9.062112 8.208524 8.208524 18 H 4.935666 6.280788 7.076979 6.526526 6.526526 19 O 2.660548 4.142640 4.766671 4.571187 4.571187 20 H 1.091261 2.173052 2.510883 3.079633 2.522154 21 H 1.091261 2.173052 2.510883 2.522154 3.079633 6 7 8 9 10 6 O 0.000000 7 C 1.348895 0.000000 8 C 2.364410 1.490758 0.000000 9 C 3.639109 2.474528 1.396611 0.000000 10 C 4.777985 3.759478 2.413618 1.388054 0.000000 11 C 4.982085 4.276270 2.786273 2.408144 1.392550 12 C 4.148295 3.796592 2.412937 2.783191 2.411756 13 C 2.759110 2.530781 1.397042 2.415562 2.786089 14 H 2.419738 2.748018 2.147814 3.393618 3.867378 15 H 4.790124 4.672637 3.394108 3.866599 3.393881 16 H 6.040983 5.359913 3.869992 3.389923 2.150138 17 H 5.739239 4.618653 3.394745 2.144633 1.083343 18 H 3.964668 2.639741 2.138205 1.082256 2.157059 19 O 2.251246 1.209705 2.390097 2.834338 4.221516 20 H 2.071080 2.629986 4.015271 5.008386 6.299136 21 H 2.071080 2.629986 4.015271 5.008386 6.299136 11 12 13 14 15 11 C 0.000000 12 C 1.391966 0.000000 13 C 2.410221 1.389338 0.000000 14 H 3.392603 2.149559 1.081306 0.000000 15 H 2.149892 1.083408 2.144958 2.475455 0.000000 16 H 1.083719 2.149208 3.391457 4.287598 2.475962 17 H 2.150768 3.393984 3.869432 4.950720 4.289437 18 H 3.396901 3.865268 3.388181 4.275620 4.948664 19 O 5.034005 4.801439 3.643267 3.954713 5.752641 20 H 6.738438 6.042069 4.679852 4.373080 6.719229 21 H 6.738438 6.042069 4.679852 4.373080 6.719229 16 17 18 19 20 16 H 0.000000 17 H 2.477763 0.000000 18 H 4.294811 2.488209 0.000000 19 O 6.096810 4.876784 2.502047 0.000000 20 H 7.809594 7.126407 4.959787 2.610490 0.000000 21 H 7.809594 7.126407 4.959787 2.610490 1.762672 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058228 -2.821576 0.000000 2 6 0 0.127098 -4.014047 -0.000000 3 1 0 0.712771 -4.936077 -0.000000 4 1 0 -0.510649 -4.014471 0.885837 5 1 0 -0.510649 -4.014471 -0.885837 6 8 0 0.242635 -1.626317 -0.000000 7 6 0 0.910819 -0.454546 0.000000 8 6 0 -0.000000 0.725610 0.000000 9 6 0 0.577159 1.997384 0.000000 10 6 0 -0.227381 3.128494 0.000000 11 6 0 -1.613710 2.997010 -0.000000 12 6 0 -2.193298 1.731448 -0.000000 13 6 0 -1.391118 0.597090 -0.000000 14 1 0 -1.836400 -0.388276 -0.000000 15 1 0 -3.271806 1.628525 -0.000000 16 1 0 -2.241871 3.880107 -0.000000 17 1 0 0.224932 4.112895 0.000000 18 1 0 1.656430 2.077705 0.000000 19 8 0 2.118307 -0.381341 0.000000 20 1 0 1.701462 -2.802941 -0.881336 21 1 0 1.701462 -2.802941 0.881336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7744295 0.6061418 0.5005611 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 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 **** 4 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 **** 5 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 **** 6 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 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 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 **** 11 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 **** 12 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 **** 13 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 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 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 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 **** 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 **** 21 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 273 symmetry adapted cartesian basis functions of A' symmetry. There are 106 symmetry adapted cartesian basis functions of A" symmetry. There are 251 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 357 basis functions, 542 primitive gaussians, 379 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 572.5796552318 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 357 RedAO= T EigKep= 1.44D-06 NBF= 251 106 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 251 106 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -499.600272654 A.U. after 14 cycles NFock= 14 Conv=0.57D-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") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17022 -19.11033 -10.30289 -10.23166 -10.19461 Alpha occ. eigenvalues -- -10.18859 -10.18765 -10.18524 -10.18509 -10.18438 Alpha occ. eigenvalues -- -10.17300 -1.10998 -1.02222 -0.87381 -0.79373 Alpha occ. eigenvalues -- -0.76508 -0.76064 -0.67065 -0.62636 -0.61473 Alpha occ. eigenvalues -- -0.57516 -0.54675 -0.50026 -0.49801 -0.47773 Alpha occ. eigenvalues -- -0.45963 -0.45311 -0.43613 -0.43482 -0.41261 Alpha occ. eigenvalues -- -0.40341 -0.38416 -0.37104 -0.36555 -0.36403 Alpha occ. eigenvalues -- -0.35373 -0.31113 -0.28437 -0.26974 -0.26844 Alpha virt. eigenvalues -- -0.05758 -0.02373 -0.00048 0.00827 0.02223 Alpha virt. eigenvalues -- 0.03048 0.03241 0.03415 0.04389 0.04793 Alpha virt. eigenvalues -- 0.05499 0.05796 0.06378 0.07049 0.08096 Alpha virt. eigenvalues -- 0.08118 0.08418 0.08945 0.09957 0.11150 Alpha virt. eigenvalues -- 0.12310 0.12748 0.13458 0.13975 0.14015 Alpha virt. eigenvalues -- 0.14484 0.14798 0.15631 0.15906 0.16691 Alpha virt. eigenvalues -- 0.17410 0.17860 0.17949 0.19112 0.19598 Alpha virt. eigenvalues -- 0.19688 0.20091 0.20377 0.20523 0.20944 Alpha virt. eigenvalues -- 0.21713 0.22256 0.23077 0.23200 0.23489 Alpha virt. eigenvalues -- 0.24695 0.25037 0.26524 0.26912 0.27472 Alpha virt. eigenvalues -- 0.27508 0.27784 0.28910 0.29549 0.30647 Alpha virt. eigenvalues -- 0.30767 0.31244 0.32236 0.33019 0.34047 Alpha virt. eigenvalues -- 0.35392 0.37088 0.37686 0.39435 0.40055 Alpha virt. eigenvalues -- 0.44323 0.44747 0.45521 0.45565 0.47798 Alpha virt. eigenvalues -- 0.49461 0.49500 0.49997 0.50606 0.51604 Alpha virt. eigenvalues -- 0.52192 0.52517 0.53033 0.53644 0.55159 Alpha virt. eigenvalues -- 0.56031 0.57252 0.57991 0.58420 0.59824 Alpha virt. eigenvalues -- 0.60450 0.60556 0.61597 0.62079 0.62672 Alpha virt. eigenvalues -- 0.64067 0.64650 0.65544 0.66215 0.66887 Alpha virt. eigenvalues -- 0.67675 0.68537 0.70400 0.71259 0.71545 Alpha virt. eigenvalues -- 0.72167 0.73275 0.75624 0.75646 0.76500 Alpha virt. eigenvalues -- 0.77787 0.79602 0.79887 0.80047 0.81097 Alpha virt. eigenvalues -- 0.82465 0.82919 0.83516 0.83927 0.86210 Alpha virt. eigenvalues -- 0.87431 0.89933 0.90160 0.92504 0.93444 Alpha virt. eigenvalues -- 0.94051 0.97340 0.99394 1.01188 1.01281 Alpha virt. eigenvalues -- 1.04705 1.04871 1.08110 1.11763 1.12143 Alpha virt. eigenvalues -- 1.12848 1.13239 1.15666 1.16416 1.17154 Alpha virt. eigenvalues -- 1.18291 1.20487 1.21170 1.22254 1.22514 Alpha virt. eigenvalues -- 1.24549 1.26112 1.27698 1.27920 1.30281 Alpha virt. eigenvalues -- 1.32688 1.32801 1.33165 1.33928 1.34692 Alpha virt. eigenvalues -- 1.36063 1.38721 1.44339 1.44867 1.47000 Alpha virt. eigenvalues -- 1.48021 1.50098 1.51500 1.53173 1.55056 Alpha virt. eigenvalues -- 1.56483 1.57689 1.57865 1.61031 1.63736 Alpha virt. eigenvalues -- 1.65172 1.67476 1.71494 1.71846 1.74451 Alpha virt. eigenvalues -- 1.75833 1.77682 1.78384 1.79654 1.81783 Alpha virt. eigenvalues -- 1.87168 1.88756 1.91432 1.95879 1.98048 Alpha virt. eigenvalues -- 2.01791 2.04641 2.11384 2.13377 2.14123 Alpha virt. eigenvalues -- 2.18069 2.19614 2.20811 2.21574 2.22962 Alpha virt. eigenvalues -- 2.29435 2.30940 2.33254 2.33786 2.36972 Alpha virt. eigenvalues -- 2.38488 2.39589 2.46843 2.48800 2.53540 Alpha virt. eigenvalues -- 2.56911 2.59582 2.63653 2.65565 2.66082 Alpha virt. eigenvalues -- 2.66471 2.67324 2.69315 2.71942 2.72832 Alpha virt. eigenvalues -- 2.74543 2.75892 2.76595 2.77489 2.79912 Alpha virt. eigenvalues -- 2.81399 2.83081 2.83419 2.85844 2.88997 Alpha virt. eigenvalues -- 2.90704 2.93486 2.98152 3.07908 3.08595 Alpha virt. eigenvalues -- 3.10259 3.11684 3.12235 3.14186 3.17893 Alpha virt. eigenvalues -- 3.19647 3.20617 3.23583 3.25795 3.28558 Alpha virt. eigenvalues -- 3.28698 3.28793 3.30007 3.30171 3.33574 Alpha virt. eigenvalues -- 3.35357 3.36918 3.39200 3.39494 3.41846 Alpha virt. eigenvalues -- 3.42992 3.43094 3.43475 3.45397 3.45790 Alpha virt. eigenvalues -- 3.49211 3.53798 3.54546 3.55368 3.56381 Alpha virt. eigenvalues -- 3.56941 3.58985 3.59174 3.61649 3.62346 Alpha virt. eigenvalues -- 3.63874 3.65737 3.69990 3.73133 3.74876 Alpha virt. eigenvalues -- 3.75990 3.76422 3.79833 3.86195 3.87432 Alpha virt. eigenvalues -- 3.89920 3.90528 3.93753 3.95177 3.97209 Alpha virt. eigenvalues -- 4.02848 4.07332 4.10118 4.15941 4.19665 Alpha virt. eigenvalues -- 4.20163 4.22472 4.23123 4.50233 4.53030 Alpha virt. eigenvalues -- 4.56112 4.64768 4.82310 4.88025 5.00224 Alpha virt. eigenvalues -- 5.07362 5.29701 5.34064 5.45666 5.86550 Alpha virt. eigenvalues -- 6.13459 6.77675 6.91002 6.94272 7.01456 Alpha virt. eigenvalues -- 7.06539 7.12150 7.23839 7.29083 7.47850 Alpha virt. eigenvalues -- 7.53803 23.68831 23.92130 23.96483 24.00223 Alpha virt. eigenvalues -- 24.02761 24.06372 24.14255 24.14472 24.23969 Alpha virt. eigenvalues -- 50.01918 50.07197 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17022 -19.11033 -10.30289 -10.23166 -10.19461 1 1 C 1S 0.00002 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0.60839 331 4PZ 0.50115 332 5S 0.05361 333 5PX -0.01331 334 5PY 0.02394 335 5PZ 0.01385 336 6D 0 0.00051 337 6D+1 0.00073 338 6D-1 0.00001 339 6D+2 0.00158 340 6D-2 0.00061 341 7D 0 0.00184 342 7D+1 0.01276 343 7D-1 0.00011 344 7D+2 0.00603 345 7D-2 0.00780 346 20 H 1S 0.28255 347 2S 0.49367 348 3S 0.06768 349 4PX 0.00900 350 4PY 0.00320 351 4PZ 0.01168 352 21 H 1S 0.28255 353 2S 0.49367 354 3S 0.06768 355 4PX 0.00900 356 4PY 0.00320 357 4PZ 0.01168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226785 0.057155 -0.049077 -0.035573 -0.035573 0.215535 2 C 0.057155 5.275595 0.407316 0.420476 0.420476 -0.078552 3 H -0.049077 0.407316 0.552958 -0.026878 -0.026878 0.011293 4 H -0.035573 0.420476 -0.026878 0.556592 -0.033496 -0.000430 5 H -0.035573 0.420476 -0.026878 -0.033496 0.556592 -0.000430 6 O 0.215535 -0.078552 0.011293 -0.000430 -0.000430 8.520049 7 C 0.033954 0.111071 0.005982 -0.007310 -0.007310 0.211824 8 C -0.348304 -0.075389 0.003488 0.004081 0.004081 -0.338447 9 C -0.034817 0.022001 0.000240 0.000097 0.000097 -0.134169 10 C -0.003836 -0.003246 0.000028 -0.000109 -0.000109 -0.019648 11 C -0.004458 0.003572 -0.000021 0.000061 0.000061 0.005126 12 C -0.005807 -0.003085 0.000099 -0.000722 -0.000722 0.113731 13 C 0.049550 0.015536 -0.001469 -0.001702 -0.001702 0.147583 14 H 0.000557 0.000263 -0.000012 0.000055 0.000055 0.003162 15 H 0.000205 -0.000036 -0.000000 0.000000 0.000000 0.000047 16 H 0.000014 -0.000005 0.000000 0.000000 0.000000 0.000008 17 H 0.000037 0.000005 -0.000000 0.000000 0.000000 0.000040 18 H 0.002161 -0.000164 -0.000000 0.000000 0.000000 0.000817 19 O -0.072939 0.004913 0.000493 -0.000206 -0.000206 -0.098727 20 H 0.429848 -0.037135 -0.003380 0.006836 -0.007501 -0.040623 21 H 0.429848 -0.037135 -0.003380 -0.007501 0.006836 -0.040623 7 8 9 10 11 12 1 C 0.033954 -0.348304 -0.034817 -0.003836 -0.004458 -0.005807 2 C 0.111071 -0.075389 0.022001 -0.003246 0.003572 -0.003085 3 H 0.005982 0.003488 0.000240 0.000028 -0.000021 0.000099 4 H -0.007310 0.004081 0.000097 -0.000109 0.000061 -0.000722 5 H -0.007310 0.004081 0.000097 -0.000109 0.000061 -0.000722 6 O 0.211824 -0.338447 -0.134169 -0.019648 0.005126 0.113731 7 C 7.485238 -2.835677 0.849374 -0.306006 0.061019 -0.236579 8 C -2.835677 9.160874 -0.822709 0.539510 -0.425717 0.276655 9 C 0.849374 -0.822709 7.294933 -0.632152 0.295934 -0.509491 10 C -0.306006 0.539510 -0.632152 5.950114 0.234258 0.469008 11 C 0.061019 -0.425717 0.295934 0.234258 5.141725 0.265428 12 C -0.236579 0.276655 -0.509491 0.469008 0.265428 6.984190 13 C 0.206092 -0.251951 -0.379550 -0.353443 0.137834 -1.441772 14 H -0.015299 -0.068052 0.006127 -0.006055 0.027486 -0.066521 15 H 0.003338 0.022269 -0.001931 0.018714 -0.069636 0.420293 16 H 0.000248 -0.000059 0.015810 -0.062843 0.429640 -0.061506 17 H 0.005600 0.017717 -0.042618 0.417053 -0.073753 0.019542 18 H 0.026618 -0.113400 0.482505 -0.095445 0.033130 -0.015814 19 O 0.352067 0.042502 -0.084338 0.030690 -0.005906 0.026268 20 H -0.015368 0.020291 -0.001147 -0.000759 0.000115 -0.000998 21 H -0.015368 0.020291 -0.001147 -0.000759 0.000115 -0.000998 13 14 15 16 17 18 1 C 0.049550 0.000557 0.000205 0.000014 0.000037 0.002161 2 C 0.015536 0.000263 -0.000036 -0.000005 0.000005 -0.000164 3 H -0.001469 -0.000012 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.001702 0.000055 0.000000 0.000000 0.000000 0.000000 5 H -0.001702 0.000055 0.000000 0.000000 0.000000 0.000000 6 O 0.147583 0.003162 0.000047 0.000008 0.000040 0.000817 7 C 0.206092 -0.015299 0.003338 0.000248 0.005600 0.026618 8 C -0.251951 -0.068052 0.022269 -0.000059 0.017717 -0.113400 9 C -0.379550 0.006127 -0.001931 0.015810 -0.042618 0.482505 10 C -0.353443 -0.006055 0.018714 -0.062843 0.417053 -0.095445 11 C 0.137834 0.027486 -0.069636 0.429640 -0.073753 0.033130 12 C -1.441772 -0.066521 0.420293 -0.061506 0.019542 -0.015814 13 C 7.756729 0.459346 -0.056236 0.015270 -0.006077 0.019067 14 H 0.459346 0.550960 -0.005679 -0.000366 0.000090 -0.000368 15 H -0.056236 -0.005679 0.586809 -0.005723 -0.000389 0.000097 16 H 0.015270 -0.000366 -0.005723 0.586386 -0.005691 -0.000344 17 H -0.006077 0.000090 -0.000389 -0.005691 0.584305 -0.005268 18 H 0.019067 -0.000368 0.000097 -0.000344 -0.005268 0.536061 19 O 0.006169 -0.000047 0.000005 0.000002 0.000013 0.008320 20 H -0.002975 -0.000037 0.000000 -0.000000 0.000000 0.000009 21 H -0.002975 -0.000037 0.000000 -0.000000 0.000000 0.000009 19 20 21 1 C -0.072939 0.429848 0.429848 2 C 0.004913 -0.037135 -0.037135 3 H 0.000493 -0.003380 -0.003380 4 H -0.000206 0.006836 -0.007501 5 H -0.000206 -0.007501 0.006836 6 O -0.098727 -0.040623 -0.040623 7 C 0.352067 -0.015368 -0.015368 8 C 0.042502 0.020291 0.020291 9 C -0.084338 -0.001147 -0.001147 10 C 0.030690 -0.000759 -0.000759 11 C -0.005906 0.000115 0.000115 12 C 0.026268 -0.000998 -0.000998 13 C 0.006169 -0.002975 -0.002975 14 H -0.000047 -0.000037 -0.000037 15 H 0.000005 0.000000 0.000000 16 H 0.000002 -0.000000 -0.000000 17 H 0.000013 0.000000 0.000000 18 H 0.008320 0.000009 0.000009 19 O 8.261085 -0.001431 -0.001431 20 H -0.001431 0.564351 -0.042311 21 H -0.001431 -0.042311 0.564351 Mulliken charges: 1 1 C 0.144734 2 C -0.503633 3 H 0.129201 4 H 0.125729 5 H 0.125729 6 O -0.477566 7 C 0.086491 8 C 1.167943 9 C -0.323048 10 C -0.174965 11 C -0.056013 12 C -0.231198 13 C -0.313325 14 H 0.114373 15 H 0.087853 16 H 0.089159 17 H 0.089394 18 H 0.122007 19 O -0.467295 20 H 0.132215 21 H 0.132215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409163 2 C -0.122974 6 O -0.477566 7 C 0.086491 8 C 1.167943 9 C -0.201040 10 C -0.085571 11 C 0.033146 12 C -0.143345 13 C -0.198952 19 O -0.467295 Electronic spatial extent (au): = 2201.0076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0175 Y= -0.5456 Z= 0.0000 Tot= 2.0900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9985 YY= -51.4318 ZZ= -67.3991 XY= -2.5717 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0554 YY= 10.5113 ZZ= -5.4559 XY= -2.5717 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.4287 YYY= -13.6721 ZZZ= 0.0000 XYY= 9.3605 XXY= 2.9321 XXZ= 0.0000 XZZ= 7.6971 YZZ= -13.6533 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.8120 YYYY= -2010.6460 ZZZZ= -88.0457 XXXY= 242.8071 XXXZ= 0.0000 YYYX= 202.9017 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -449.2282 XXZZ= -139.5041 YYZZ= -403.2967 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 91.9733 N-N= 5.725796552318D+02 E-N=-2.310262997759D+03 KE= 4.975755907971D+02 Symmetry A' KE= 4.786815769319D+02 Symmetry A" KE= 1.889401386519D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170221 29.126314 2 O -19.110330 29.126105 3 O -10.302894 15.957013 4 O -10.231658 15.958934 5 O -10.194608 15.951492 6 O -10.188587 15.952085 7 O -10.187650 15.951150 8 O -10.185243 15.949692 9 O -10.185091 15.953738 10 O -10.184375 15.954315 11 O -10.173001 15.954516 12 O -1.109983 2.507531 13 O -1.022219 2.834435 14 O -0.873812 1.511936 15 O -0.793734 1.580833 16 O -0.765083 1.603240 17 O -0.760635 1.622470 18 O -0.670647 1.646194 19 O -0.626358 1.540220 20 O -0.614733 1.520718 21 O -0.575156 1.694155 22 O -0.546751 1.255220 23 O -0.500256 1.237106 24 O -0.498008 1.605434 25 O -0.477729 1.875610 26 O -0.459627 1.552763 27 O -0.453106 1.655531 28 O -0.436129 1.247996 29 O -0.434820 1.300788 30 O -0.412615 1.531817 31 O -0.403405 1.328951 32 O -0.384159 1.058419 33 O -0.371039 1.530382 34 O -0.365546 1.291279 35 O -0.364030 1.720764 36 O -0.353735 1.690181 37 O -0.311127 2.163283 38 O -0.284367 2.449053 39 O -0.269736 1.228785 40 O -0.268440 1.167346 41 V -0.057583 1.566481 42 V -0.023727 1.261087 43 V -0.000478 0.324206 44 V 0.008269 0.322158 45 V 0.022230 0.268544 46 V 0.030479 0.301602 47 V 0.032412 0.296445 48 V 0.034151 0.561653 49 V 0.043891 1.419507 50 V 0.047932 0.308349 51 V 0.054993 0.290432 52 V 0.057964 0.252526 53 V 0.063784 0.289703 54 V 0.070490 0.406890 55 V 0.080962 0.267331 56 V 0.081182 0.499583 57 V 0.084178 0.352198 58 V 0.089452 0.273235 59 V 0.099575 0.366219 60 V 0.111502 0.475911 61 V 0.123105 0.407512 62 V 0.127478 0.554990 63 V 0.134582 0.597857 64 V 0.139752 0.684423 65 V 0.140146 0.399429 66 V 0.144837 0.729910 67 V 0.147979 0.565073 68 V 0.156312 0.651254 69 V 0.159060 0.774372 70 V 0.166907 0.516638 71 V 0.174098 0.714715 72 V 0.178596 0.592370 73 V 0.179492 0.789114 74 V 0.191121 0.797359 75 V 0.195981 0.602755 76 V 0.196881 0.600308 77 V 0.200906 0.838232 78 V 0.203775 0.834595 79 V 0.205229 0.956928 80 V 0.209437 0.524747 81 V 0.217135 0.855314 82 V 0.222556 1.104067 83 V 0.230768 0.594640 84 V 0.232000 0.704945 85 V 0.234888 0.744070 86 V 0.246951 0.938227 87 V 0.250368 0.779794 88 V 0.265237 0.661300 89 V 0.269120 1.523626 90 V 0.274721 0.710590 91 V 0.275077 1.019788 92 V 0.277837 0.950598 93 V 0.289102 1.275098 94 V 0.295489 0.979137 95 V 0.306471 0.971799 96 V 0.307668 0.768032 97 V 0.312439 1.320791 98 V 0.322361 0.894841 99 V 0.330187 1.189756 100 V 0.340466 0.997130 101 V 0.353920 1.192146 102 V 0.370881 1.023197 103 V 0.376857 1.199735 104 V 0.394354 0.856332 105 V 0.400548 1.283292 106 V 0.443228 1.817877 107 V 0.447475 1.195690 108 V 0.455209 1.033256 109 V 0.455651 1.405399 110 V 0.477981 1.619731 111 V 0.494610 1.007690 112 V 0.495000 1.647499 113 V 0.499965 1.269523 114 V 0.506055 1.519155 115 V 0.516038 1.514709 116 V 0.521923 1.547699 117 V 0.525170 1.320007 118 V 0.530334 1.306137 119 V 0.536435 1.757469 120 V 0.551588 1.606970 121 V 0.560309 1.394325 122 V 0.572520 1.434413 123 V 0.579910 1.374004 124 V 0.584202 1.560793 125 V 0.598237 1.649695 126 V 0.604498 1.514533 127 V 0.605556 1.713346 128 V 0.615966 1.465220 129 V 0.620790 1.604254 130 V 0.626724 1.444658 131 V 0.640672 1.998775 132 V 0.646505 1.790896 133 V 0.655438 1.788123 134 V 0.662146 1.467872 135 V 0.668868 1.575122 136 V 0.676754 1.771650 137 V 0.685373 1.765966 138 V 0.704000 1.947904 139 V 0.712588 1.791172 140 V 0.715449 1.436389 141 V 0.721667 1.936279 142 V 0.732750 2.052826 143 V 0.756243 1.412653 144 V 0.756462 1.984174 145 V 0.765001 1.451455 146 V 0.777866 2.377162 147 V 0.796019 1.953194 148 V 0.798871 1.905065 149 V 0.800468 1.543868 150 V 0.810968 1.861187 151 V 0.824650 1.639498 152 V 0.829188 1.936893 153 V 0.835156 1.557194 154 V 0.839271 1.794973 155 V 0.862102 1.809730 156 V 0.874309 2.052055 157 V 0.899333 1.649194 158 V 0.901601 1.515021 159 V 0.925037 1.823120 160 V 0.934445 1.676618 161 V 0.940507 1.660451 162 V 0.973401 1.958279 163 V 0.993936 1.701377 164 V 1.011876 1.862683 165 V 1.012814 1.925604 166 V 1.047051 1.925096 167 V 1.048710 1.733171 168 V 1.081105 1.837492 169 V 1.117633 2.010039 170 V 1.121433 2.140600 171 V 1.128480 2.118376 172 V 1.132392 1.825058 173 V 1.156663 2.006860 174 V 1.164163 2.420043 175 V 1.171536 2.126807 176 V 1.182912 1.822916 177 V 1.204871 2.266024 178 V 1.211697 2.106960 179 V 1.222538 2.244400 180 V 1.225143 1.913636 181 V 1.245490 2.062873 182 V 1.261120 2.297506 183 V 1.276977 2.040888 184 V 1.279201 2.306127 185 V 1.302807 2.475244 186 V 1.326876 2.509046 187 V 1.328014 2.634490 188 V 1.331651 2.051800 189 V 1.339278 2.456708 190 V 1.346922 2.458805 191 V 1.360627 2.355220 192 V 1.387212 2.631579 193 V 1.443388 2.644664 194 V 1.448666 2.096474 195 V 1.470001 2.844983 196 V 1.480205 2.556900 197 V 1.500977 2.638977 198 V 1.514999 2.830527 199 V 1.531734 2.921874 200 V 1.550563 2.402713 201 V 1.564834 2.774611 202 V 1.576894 2.781846 203 V 1.578648 2.374562 204 V 1.610309 2.199170 205 V 1.637362 2.741575 206 V 1.651719 3.340799 207 V 1.674759 2.444280 208 V 1.714941 2.416014 209 V 1.718457 3.230089 210 V 1.744513 3.134854 211 V 1.758326 2.640017 212 V 1.776820 2.615361 213 V 1.783843 3.085394 214 V 1.796540 3.213409 215 V 1.817828 3.043591 216 V 1.871680 3.056346 217 V 1.887560 2.798758 218 V 1.914324 3.024130 219 V 1.958786 3.312551 220 V 1.980482 2.712555 221 V 2.017913 2.978677 222 V 2.046410 2.953612 223 V 2.113841 3.096351 224 V 2.133767 3.733828 225 V 2.141230 3.125545 226 V 2.180693 3.077407 227 V 2.196144 3.462878 228 V 2.208113 4.007299 229 V 2.215739 3.976339 230 V 2.229618 4.196086 231 V 2.294346 3.825751 232 V 2.309403 4.340659 233 V 2.332545 3.709289 234 V 2.337861 4.542905 235 V 2.369723 4.017172 236 V 2.384878 3.276803 237 V 2.395889 4.031994 238 V 2.468435 3.648123 239 V 2.487996 3.275567 240 V 2.535396 3.995564 241 V 2.569111 4.137740 242 V 2.595818 3.975753 243 V 2.636531 6.166970 244 V 2.655645 3.923471 245 V 2.660822 4.133348 246 V 2.664714 3.663656 247 V 2.673243 4.181598 248 V 2.693154 4.221835 249 V 2.719423 4.236681 250 V 2.728322 4.854054 251 V 2.745434 4.178901 252 V 2.758916 4.155390 253 V 2.765947 4.157176 254 V 2.774894 4.190420 255 V 2.799123 5.497408 256 V 2.813986 4.644861 257 V 2.830811 6.265668 258 V 2.834195 6.246074 259 V 2.858438 4.793940 260 V 2.889972 6.148992 261 V 2.907044 5.021675 262 V 2.934863 6.256553 263 V 2.981520 5.228050 264 V 3.079083 4.857528 265 V 3.085953 5.532241 266 V 3.102589 5.582738 267 V 3.116838 5.587047 268 V 3.122355 5.665053 269 V 3.141863 5.256987 270 V 3.178929 5.667083 271 V 3.196471 5.564840 272 V 3.206174 5.339873 273 V 3.235825 5.964322 274 V 3.257947 5.297213 275 V 3.285577 4.949057 276 V 3.286984 4.947715 277 V 3.287934 5.290919 278 V 3.300074 5.956410 279 V 3.301706 4.972402 280 V 3.335743 5.559327 281 V 3.353570 5.335799 282 V 3.369181 5.772963 283 V 3.391998 5.738301 284 V 3.394940 5.320170 285 V 3.418460 5.119467 286 V 3.429921 6.345349 287 V 3.430937 5.178968 288 V 3.434755 6.135252 289 V 3.453966 6.164867 290 V 3.457898 5.748420 291 V 3.492111 5.913309 292 V 3.537980 5.987973 293 V 3.545458 5.275788 294 V 3.553678 5.801434 295 V 3.563815 6.228014 296 V 3.569409 5.312682 297 V 3.589850 5.326970 298 V 3.591744 6.316923 299 V 3.616492 5.355154 300 V 3.623456 6.044378 301 V 3.638738 5.353740 302 V 3.657373 6.419893 303 V 3.699904 5.402863 304 V 3.731331 6.257085 305 V 3.748762 6.390872 306 V 3.759901 6.378483 307 V 3.764217 5.536977 308 V 3.798326 6.220958 309 V 3.861951 6.206827 310 V 3.874315 6.259387 311 V 3.899203 6.302046 312 V 3.905277 6.407313 313 V 3.937531 6.136648 314 V 3.951767 6.455742 315 V 3.972089 5.851602 316 V 4.028480 6.318159 317 V 4.073318 6.218848 318 V 4.101177 6.110723 319 V 4.159410 6.598131 320 V 4.196649 6.478403 321 V 4.201631 6.208068 322 V 4.224719 6.341539 323 V 4.231230 6.360695 324 V 4.502330 7.198340 325 V 4.530297 6.826395 326 V 4.561121 7.166253 327 V 4.647677 7.199226 328 V 4.823102 7.671289 329 V 4.880246 8.179026 330 V 5.002242 11.783281 331 V 5.073622 11.818048 332 V 5.297005 8.510096 333 V 5.340642 11.744923 334 V 5.456664 11.785747 335 V 5.865503 12.132540 336 V 6.134591 12.283949 337 V 6.776750 10.188218 338 V 6.910025 10.335655 339 V 6.942723 10.381671 340 V 7.014558 10.436945 341 V 7.065386 10.516808 342 V 7.121496 10.529997 343 V 7.238391 10.677220 344 V 7.290834 10.719142 345 V 7.478496 10.928503 346 V 7.538035 11.033760 347 V 23.688306 60.287599 348 V 23.921302 60.320278 349 V 23.964832 60.337151 350 V 24.002231 60.358197 351 V 24.027612 60.417852 352 V 24.063725 60.395161 353 V 24.142550 60.438695 354 V 24.144719 60.448751 355 V 24.239689 60.540694 356 V 50.019183 123.689845 357 V 50.071970 123.669807 Total kinetic energy from orbitals= 4.975755907971D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C9H10O2 ethyl benzoate Storage needed: 384048 in NPA, 511335 in NBO ( 104855185 available) GSVD: LWork= 57519 too small for GESVD, short by 80676 words or 80676 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99921 -10.10658 2 C 1 S Val( 2S) 1.02456 -0.26024 3 C 1 S Ryd( 3S) 0.00399 0.95864 4 C 1 S Ryd( 4S) 0.00012 1.69136 5 C 1 S Ryd( 5S) 0.00000 22.53412 6 C 1 px Val( 2p) 1.00079 -0.09904 7 C 1 px Ryd( 4p) 0.00239 0.67317 8 C 1 px Ryd( 3p) 0.00027 0.51348 9 C 1 px Ryd( 5p) 0.00016 2.86326 10 C 1 py Val( 2p) 0.79452 -0.08443 11 C 1 py Ryd( 4p) 0.00233 0.86792 12 C 1 py Ryd( 3p) 0.00049 0.45262 13 C 1 py Ryd( 5p) 0.00018 2.84748 14 C 1 pz Val( 2p) 1.19453 -0.10746 15 C 1 pz Ryd( 4p) 0.00171 0.69354 16 C 1 pz Ryd( 3p) 0.00037 0.44812 17 C 1 pz Ryd( 5p) 0.00013 2.84876 18 C 1 dxy Ryd( 3d) 0.00154 2.25137 19 C 1 dxy Ryd( 4d) 0.00018 3.22096 20 C 1 dxz Ryd( 3d) 0.00165 1.99494 21 C 1 dxz Ryd( 4d) 0.00007 2.92298 22 C 1 dyz Ryd( 3d) 0.00052 1.74633 23 C 1 dyz Ryd( 4d) 0.00012 2.46387 24 C 1 dx2y2 Ryd( 3d) 0.00078 1.93034 25 C 1 dx2y2 Ryd( 4d) 0.00019 2.89205 26 C 1 dz2 Ryd( 3d) 0.00168 2.02562 27 C 1 dz2 Ryd( 4d) 0.00013 2.95807 28 C 2 S Cor( 1S) 1.99936 -10.03259 29 C 2 S Val( 2S) 1.09510 -0.26810 30 C 2 S Ryd( 3S) 0.00097 0.80222 31 C 2 S Ryd( 4S) 0.00017 0.92648 32 C 2 S Ryd( 5S) 0.00000 23.08251 33 C 2 px Val( 2p) 1.15649 -0.10195 34 C 2 px Ryd( 4p) 0.00119 0.59392 35 C 2 px Ryd( 3p) 0.00015 0.21838 36 C 2 px Ryd( 5p) 0.00007 3.11652 37 C 2 py Val( 2p) 1.11607 -0.10412 38 C 2 py Ryd( 4p) 0.00163 0.65310 39 C 2 py Ryd( 3p) 0.00018 0.30708 40 C 2 py Ryd( 5p) 0.00008 3.10597 41 C 2 pz Val( 2p) 1.21176 -0.10300 42 C 2 pz Ryd( 4p) 0.00073 0.57683 43 C 2 pz Ryd( 3p) 0.00008 0.21405 44 C 2 pz Ryd( 5p) 0.00002 3.12992 45 C 2 dxy Ryd( 3d) 0.00156 2.02944 46 C 2 dxy Ryd( 4d) 0.00005 3.02333 47 C 2 dxz Ryd( 3d) 0.00158 1.91053 48 C 2 dxz Ryd( 4d) 0.00003 2.94689 49 C 2 dyz Ryd( 3d) 0.00007 1.60926 50 C 2 dyz Ryd( 4d) 0.00006 2.61143 51 C 2 dx2y2 Ryd( 3d) 0.00025 1.71270 52 C 2 dx2y2 Ryd( 4d) 0.00007 2.72171 53 C 2 dz2 Ryd( 3d) 0.00134 1.86345 54 C 2 dz2 Ryd( 4d) 0.00003 2.89597 55 H 3 S Val( 1S) 0.79160 0.02050 56 H 3 S Ryd( 2S) 0.00050 0.72833 57 H 3 S Ryd( 3S) 0.00010 2.02403 58 H 3 px Ryd( 2p) 0.00015 2.24128 59 H 3 py Ryd( 2p) 0.00025 2.64567 60 H 3 pz Ryd( 2p) 0.00010 1.93473 61 H 4 S Val( 1S) 0.79478 0.02692 62 H 4 S Ryd( 2S) 0.00092 0.92892 63 H 4 S Ryd( 3S) 0.00017 1.85706 64 H 4 px Ryd( 2p) 0.00016 2.27512 65 H 4 py Ryd( 2p) 0.00012 2.04277 66 H 4 pz Ryd( 2p) 0.00020 2.51068 67 H 5 S Val( 1S) 0.79478 0.02692 68 H 5 S Ryd( 2S) 0.00092 0.92892 69 H 5 S Ryd( 3S) 0.00017 1.85706 70 H 5 px Ryd( 2p) 0.00016 2.27512 71 H 5 py Ryd( 2p) 0.00012 2.04277 72 H 5 pz Ryd( 2p) 0.00020 2.51068 73 O 6 S Cor( 1S) 1.99971 -18.96693 74 O 6 S Val( 2S) 1.62460 -0.89450 75 O 6 S Ryd( 3S) 0.00359 1.11247 76 O 6 S Ryd( 4S) 0.00012 1.34722 77 O 6 S Ryd( 5S) 0.00000 49.45136 78 O 6 px Val( 2p) 1.74214 -0.34867 79 O 6 px Ryd( 3p) 0.00277 0.83594 80 O 6 px Ryd( 4p) 0.00078 0.96986 81 O 6 px Ryd( 5p) 0.00009 5.04594 82 O 6 py Val( 2p) 1.38816 -0.32580 83 O 6 py Ryd( 4p) 0.00231 1.32411 84 O 6 py Ryd( 3p) 0.00079 1.18580 85 O 6 py Ryd( 5p) 0.00009 4.96549 86 O 6 pz Val( 2p) 1.79350 -0.32943 87 O 6 pz Ryd( 3p) 0.00247 0.55026 88 O 6 pz Ryd( 4p) 0.00058 0.82325 89 O 6 pz Ryd( 5p) 0.00000 4.92824 90 O 6 dxy Ryd( 3d) 0.00417 2.28074 91 O 6 dxy Ryd( 4d) 0.00005 7.16425 92 O 6 dxz Ryd( 3d) 0.00248 1.63125 93 O 6 dxz Ryd( 4d) 0.00001 6.83270 94 O 6 dyz Ryd( 3d) 0.00056 1.64672 95 O 6 dyz Ryd( 4d) 0.00007 6.84976 96 O 6 dx2y2 Ryd( 3d) 0.00246 1.87656 97 O 6 dx2y2 Ryd( 4d) 0.00008 7.01444 98 O 6 dz2 Ryd( 3d) 0.00205 1.80490 99 O 6 dz2 Ryd( 4d) 0.00000 6.90297 100 C 7 S Cor( 1S) 1.99926 -10.18329 101 C 7 S Val( 2S) 0.75529 -0.12733 102 C 7 S Ryd( 3S) 0.00298 1.18824 103 C 7 S Ryd( 4S) 0.00008 5.02658 104 C 7 S Ryd( 5S) 0.00005 17.57132 105 C 7 px Val( 2p) 0.79998 -0.01396 106 C 7 px Ryd( 4p) 0.01907 1.31585 107 C 7 px Ryd( 3p) 0.00019 0.50891 108 C 7 px Ryd( 5p) 0.00016 2.53372 109 C 7 py Val( 2p) 0.82576 -0.04080 110 C 7 py Ryd( 4p) 0.00610 1.55028 111 C 7 py Ryd( 3p) 0.00028 0.64484 112 C 7 py Ryd( 5p) 0.00021 2.30954 113 C 7 pz Val( 2p) 0.76771 -0.12887 114 C 7 pz Ryd( 4p) 0.00055 0.80389 115 C 7 pz Ryd( 3p) 0.00062 0.45800 116 C 7 pz Ryd( 5p) 0.00019 2.44075 117 C 7 dxy Ryd( 4d) 0.00240 3.52400 118 C 7 dxy Ryd( 3d) 0.00008 3.31671 119 C 7 dxz Ryd( 4d) 0.00168 2.81285 120 C 7 dxz Ryd( 3d) 0.00006 2.55992 121 C 7 dyz Ryd( 4d) 0.00107 2.63348 122 C 7 dyz Ryd( 3d) 0.00013 2.48765 123 C 7 dx2y2 Ryd( 3d) 0.00110 3.60141 124 C 7 dx2y2 Ryd( 4d) 0.00012 3.63688 125 C 7 dz2 Ryd( 3d) 0.00032 2.91872 126 C 7 dz2 Ryd( 4d) 0.00019 3.04708 127 C 8 S Cor( 1S) 1.99889 -10.04984 128 C 8 S Val( 2S) 0.90858 -0.15554 129 C 8 S Ryd( 3S) 0.00116 1.16716 130 C 8 S Ryd( 4S) 0.00007 1.87421 131 C 8 S Ryd( 5S) 0.00001 20.74010 132 C 8 px Val( 2p) 1.09604 -0.07775 133 C 8 px Ryd( 4p) 0.00603 1.36031 134 C 8 px Ryd( 3p) 0.00014 0.58608 135 C 8 px Ryd( 5p) 0.00016 3.55659 136 C 8 py Val( 2p) 1.08620 -0.08130 137 C 8 py Ryd( 4p) 0.00641 1.33308 138 C 8 py Ryd( 3p) 0.00015 0.78128 139 C 8 py Ryd( 5p) 0.00016 3.53988 140 C 8 pz Val( 2p) 1.04836 -0.12032 141 C 8 pz Ryd( 4p) 0.00076 0.58982 142 C 8 pz Ryd( 3p) 0.00023 0.36651 143 C 8 pz Ryd( 5p) 0.00002 2.77539 144 C 8 dxy Ryd( 3d) 0.00106 2.32246 145 C 8 dxy Ryd( 4d) 0.00075 3.73330 146 C 8 dxz Ryd( 3d) 0.00030 1.12252 147 C 8 dxz Ryd( 4d) 0.00022 3.33754 148 C 8 dyz Ryd( 3d) 0.00034 1.10092 149 C 8 dyz Ryd( 4d) 0.00021 3.32964 150 C 8 dx2y2 Ryd( 3d) 0.00107 1.92421 151 C 8 dx2y2 Ryd( 4d) 0.00063 3.76942 152 C 8 dz2 Ryd( 3d) 0.00134 1.80941 153 C 8 dz2 Ryd( 4d) 0.00005 3.54831 154 C 9 S Cor( 1S) 1.99907 -10.03546 155 C 9 S Val( 2S) 0.94580 -0.16588 156 C 9 S Ryd( 3S) 0.00141 1.10029 157 C 9 S Ryd( 4S) 0.00007 1.14784 158 C 9 S Ryd( 5S) 0.00002 21.34583 159 C 9 px Val( 2p) 1.18747 -0.06413 160 C 9 px Ryd( 4p) 0.00673 1.15940 161 C 9 px Ryd( 3p) 0.00026 0.38792 162 C 9 px Ryd( 5p) 0.00006 3.52671 163 C 9 py Val( 2p) 1.05525 -0.05235 164 C 9 py Ryd( 4p) 0.00380 0.92364 165 C 9 py Ryd( 3p) 0.00046 0.59308 166 C 9 py Ryd( 5p) 0.00022 3.49267 167 C 9 pz Val( 2p) 0.94727 -0.11358 168 C 9 pz Ryd( 4p) 0.00091 0.52535 169 C 9 pz Ryd( 3p) 0.00042 0.31730 170 C 9 pz Ryd( 5p) 0.00002 2.78806 171 C 9 dxy Ryd( 3d) 0.00085 2.12512 172 C 9 dxy Ryd( 4d) 0.00037 3.58518 173 C 9 dxz Ryd( 3d) 0.00044 1.32451 174 C 9 dxz Ryd( 4d) 0.00006 2.96155 175 C 9 dyz Ryd( 3d) 0.00021 1.42825 176 C 9 dyz Ryd( 4d) 0.00014 3.07193 177 C 9 dx2y2 Ryd( 3d) 0.00079 2.19965 178 C 9 dx2y2 Ryd( 4d) 0.00081 3.66881 179 C 9 dz2 Ryd( 3d) 0.00139 1.85244 180 C 9 dz2 Ryd( 4d) 0.00007 3.33570 181 C 10 S Cor( 1S) 1.99915 -10.03762 182 C 10 S Val( 2S) 0.95100 -0.17393 183 C 10 S Ryd( 3S) 0.00121 1.31103 184 C 10 S Ryd( 4S) 0.00008 1.84500 185 C 10 S Ryd( 5S) 0.00000 20.26638 186 C 10 px Val( 2p) 1.08237 -0.05983 187 C 10 px Ryd( 4p) 0.00489 0.85789 188 C 10 px Ryd( 3p) 0.00037 0.48314 189 C 10 px Ryd( 5p) 0.00018 3.42647 190 C 10 py Val( 2p) 1.15462 -0.06203 191 C 10 py Ryd( 4p) 0.00636 1.08178 192 C 10 py Ryd( 3p) 0.00028 0.34702 193 C 10 py Ryd( 5p) 0.00009 3.44906 194 C 10 pz Val( 2p) 0.99859 -0.11763 195 C 10 pz Ryd( 4p) 0.00106 0.50659 196 C 10 pz Ryd( 3p) 0.00032 0.31942 197 C 10 pz Ryd( 5p) 0.00002 2.74253 198 C 10 dxy Ryd( 3d) 0.00075 2.22139 199 C 10 dxy Ryd( 4d) 0.00068 3.54200 200 C 10 dxz Ryd( 3d) 0.00020 1.46790 201 C 10 dxz Ryd( 4d) 0.00011 2.97425 202 C 10 dyz Ryd( 3d) 0.00033 1.39902 203 C 10 dyz Ryd( 4d) 0.00005 2.91002 204 C 10 dx2y2 Ryd( 3d) 0.00076 2.16895 205 C 10 dx2y2 Ryd( 4d) 0.00057 3.51918 206 C 10 dz2 Ryd( 3d) 0.00133 1.87223 207 C 10 dz2 Ryd( 4d) 0.00009 3.23136 208 C 11 S Cor( 1S) 1.99915 -10.04168 209 C 11 S Val( 2S) 0.95411 -0.17835 210 C 11 S Ryd( 3S) 0.00127 0.99655 211 C 11 S Ryd( 4S) 0.00008 2.22341 212 C 11 S Ryd( 5S) 0.00001 20.35197 213 C 11 px Val( 2p) 1.09980 -0.06083 214 C 11 px Ryd( 4p) 0.00537 0.87647 215 C 11 px Ryd( 3p) 0.00038 0.45644 216 C 11 px Ryd( 5p) 0.00015 3.44981 217 C 11 py Val( 2p) 1.13494 -0.06273 218 C 11 py Ryd( 4p) 0.00621 0.96780 219 C 11 py Ryd( 3p) 0.00031 0.41944 220 C 11 py Ryd( 5p) 0.00010 3.45728 221 C 11 pz Val( 2p) 0.97190 -0.11876 222 C 11 pz Ryd( 4p) 0.00100 0.50300 223 C 11 pz Ryd( 3p) 0.00028 0.31420 224 C 11 pz Ryd( 5p) 0.00002 2.73787 225 C 11 dxy Ryd( 3d) 0.00081 2.22992 226 C 11 dxy Ryd( 4d) 0.00080 3.54013 227 C 11 dxz Ryd( 3d) 0.00024 1.43771 228 C 11 dxz Ryd( 4d) 0.00010 2.95983 229 C 11 dyz Ryd( 3d) 0.00028 1.40261 230 C 11 dyz Ryd( 4d) 0.00007 2.92604 231 C 11 dx2y2 Ryd( 3d) 0.00079 2.07246 232 C 11 dx2y2 Ryd( 4d) 0.00046 3.48028 233 C 11 dz2 Ryd( 3d) 0.00133 1.84094 234 C 11 dz2 Ryd( 4d) 0.00008 3.22430 235 C 12 S Cor( 1S) 1.99915 -10.03833 236 C 12 S Val( 2S) 0.95067 -0.17491 237 C 12 S Ryd( 3S) 0.00121 1.34586 238 C 12 S Ryd( 4S) 0.00009 2.13100 239 C 12 S Ryd( 5S) 0.00001 19.95592 240 C 12 px Val( 2p) 1.17165 -0.06431 241 C 12 px Ryd( 4p) 0.00683 1.12487 242 C 12 px Ryd( 3p) 0.00024 0.33344 243 C 12 px Ryd( 5p) 0.00006 3.44553 244 C 12 py Val( 2p) 1.06431 -0.05921 245 C 12 py Ryd( 4p) 0.00444 0.81290 246 C 12 py Ryd( 3p) 0.00037 0.52176 247 C 12 py Ryd( 5p) 0.00020 3.41216 248 C 12 pz Val( 2p) 1.00091 -0.11856 249 C 12 pz Ryd( 4p) 0.00109 0.50590 250 C 12 pz Ryd( 3p) 0.00031 0.31380 251 C 12 pz Ryd( 5p) 0.00002 2.75169 252 C 12 dxy Ryd( 3d) 0.00084 2.13243 253 C 12 dxy Ryd( 4d) 0.00038 3.49718 254 C 12 dxz Ryd( 3d) 0.00035 1.38708 255 C 12 dxz Ryd( 4d) 0.00005 2.88337 256 C 12 dyz Ryd( 3d) 0.00019 1.49257 257 C 12 dyz Ryd( 4d) 0.00012 2.98691 258 C 12 dx2y2 Ryd( 3d) 0.00070 2.27083 259 C 12 dx2y2 Ryd( 4d) 0.00084 3.55809 260 C 12 dz2 Ryd( 3d) 0.00134 1.88072 261 C 12 dz2 Ryd( 4d) 0.00009 3.22889 262 C 13 S Cor( 1S) 1.99907 -10.03806 263 C 13 S Val( 2S) 0.94389 -0.16789 264 C 13 S Ryd( 4S) 0.00122 1.17865 265 C 13 S Ryd( 3S) 0.00007 0.68333 266 C 13 S Ryd( 5S) 0.00001 21.78602 267 C 13 px Val( 2p) 1.07542 -0.05533 268 C 13 px Ryd( 4p) 0.00435 0.93791 269 C 13 px Ryd( 3p) 0.00038 0.57065 270 C 13 px Ryd( 5p) 0.00019 3.40981 271 C 13 py Val( 2p) 1.16674 -0.06585 272 C 13 py Ryd( 4p) 0.00578 1.18326 273 C 13 py Ryd( 3p) 0.00023 0.55127 274 C 13 py Ryd( 5p) 0.00009 3.49434 275 C 13 pz Val( 2p) 0.95909 -0.11660 276 C 13 pz Ryd( 4p) 0.00110 0.53683 277 C 13 pz Ryd( 3p) 0.00040 0.33520 278 C 13 pz Ryd( 5p) 0.00002 2.79049 279 C 13 dxy Ryd( 3d) 0.00065 2.19419 280 C 13 dxy Ryd( 4d) 0.00054 3.63579 281 C 13 dxz Ryd( 3d) 0.00024 1.41377 282 C 13 dxz Ryd( 4d) 0.00012 3.06217 283 C 13 dyz Ryd( 3d) 0.00039 1.33407 284 C 13 dyz Ryd( 4d) 0.00009 2.97184 285 C 13 dx2y2 Ryd( 3d) 0.00090 2.14934 286 C 13 dx2y2 Ryd( 4d) 0.00059 3.63224 287 C 13 dz2 Ryd( 3d) 0.00146 1.84615 288 C 13 dz2 Ryd( 4d) 0.00008 3.34704 289 H 14 S Val( 1S) 0.77546 0.05389 290 H 14 S Ryd( 3S) 0.00071 1.62822 291 H 14 S Ryd( 2S) 0.00012 1.46952 292 H 14 px Ryd( 2p) 0.00011 2.64855 293 H 14 py Ryd( 2p) 0.00034 2.88821 294 H 14 pz Ryd( 2p) 0.00020 1.93072 295 H 15 S Val( 1S) 0.79111 0.04082 296 H 15 S Ryd( 2S) 0.00053 1.06873 297 H 15 S Ryd( 3S) 0.00014 2.00354 298 H 15 px Ryd( 2p) 0.00040 2.88665 299 H 15 py Ryd( 2p) 0.00005 2.56056 300 H 15 pz Ryd( 2p) 0.00020 1.91065 301 H 16 S Val( 1S) 0.79236 0.03960 302 H 16 S Ryd( 2S) 0.00046 1.02665 303 H 16 S Ryd( 3S) 0.00015 2.01319 304 H 16 px Ryd( 2p) 0.00017 2.65922 305 H 16 py Ryd( 2p) 0.00029 2.76843 306 H 16 pz Ryd( 2p) 0.00020 1.90770 307 H 17 S Val( 1S) 0.79028 0.04249 308 H 17 S Ryd( 2S) 0.00051 1.06311 309 H 17 S Ryd( 3S) 0.00015 1.99583 310 H 17 px Ryd( 2p) 0.00011 2.61075 311 H 17 py Ryd( 2p) 0.00034 2.83474 312 H 17 pz Ryd( 2p) 0.00020 1.91232 313 H 18 S Val( 1S) 0.76853 0.06045 314 H 18 S Ryd( 2S) 0.00076 1.24986 315 H 18 S Ryd( 3S) 0.00016 1.79644 316 H 18 px Ryd( 2p) 0.00041 2.92414 317 H 18 py Ryd( 2p) 0.00008 2.61010 318 H 18 pz Ryd( 2p) 0.00019 1.93510 319 O 19 S Cor( 1S) 1.99975 -18.84239 320 O 19 S Val( 2S) 1.70035 -0.89128 321 O 19 S Ryd( 4S) 0.00026 2.03115 322 O 19 S Ryd( 3S) 0.00019 1.47056 323 O 19 S Ryd( 5S) 0.00000 49.55438 324 O 19 px Val( 2p) 1.57480 -0.30204 325 O 19 px Ryd( 3p) 0.00059 0.61774 326 O 19 px Ryd( 4p) 0.00011 1.33862 327 O 19 px Ryd( 5p) 0.00008 5.60759 328 O 19 py Val( 2p) 1.84553 -0.26397 329 O 19 py Ryd( 3p) 0.00214 0.82340 330 O 19 py Ryd( 4p) 0.00019 1.17588 331 O 19 py Ryd( 5p) 0.00001 5.17665 332 O 19 pz Val( 2p) 1.46510 -0.25364 333 O 19 pz Ryd( 3p) 0.00121 0.54394 334 O 19 pz Ryd( 4p) 0.00010 0.97099 335 O 19 pz Ryd( 5p) 0.00000 4.97937 336 O 19 dxy Ryd( 3d) 0.00648 1.85263 337 O 19 dxy Ryd( 4d) 0.00009 7.01339 338 O 19 dxz Ryd( 3d) 0.00588 1.62286 339 O 19 dxz Ryd( 4d) 0.00004 6.88763 340 O 19 dyz Ryd( 3d) 0.00020 1.49625 341 O 19 dyz Ryd( 4d) 0.00001 6.75045 342 O 19 dx2y2 Ryd( 3d) 0.00659 2.05159 343 O 19 dx2y2 Ryd( 4d) 0.00003 7.01528 344 O 19 dz2 Ryd( 3d) 0.00229 1.74732 345 O 19 dz2 Ryd( 4d) 0.00001 6.88860 346 H 20 S Val( 1S) 0.81198 0.01772 347 H 20 S Ryd( 2S) 0.00122 0.72779 348 H 20 S Ryd( 3S) 0.00027 2.19223 349 H 20 px Ryd( 2p) 0.00023 2.45118 350 H 20 py Ryd( 2p) 0.00013 2.23585 351 H 20 pz Ryd( 2p) 0.00021 2.56188 352 H 21 S Val( 1S) 0.81198 0.01772 353 H 21 S Ryd( 2S) 0.00122 0.72779 354 H 21 S Ryd( 3S) 0.00027 2.19223 355 H 21 px Ryd( 2p) 0.00023 2.45118 356 H 21 py Ryd( 2p) 0.00013 2.23585 357 H 21 pz Ryd( 2p) 0.00021 2.56188 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 8 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom O 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom C 13 Population inversion found on atom H 14 Population inversion found on atom O 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.03263 1.99921 4.01440 0.01901 6.03263 C 2 -0.58907 1.99936 4.57942 0.01029 6.58907 H 3 0.20731 0.00000 0.79160 0.00109 0.79269 H 4 0.20365 0.00000 0.79478 0.00157 0.79635 H 5 0.20365 0.00000 0.79478 0.00157 0.79635 O 6 -0.57366 1.99971 6.54839 0.02555 8.57366 C 7 0.81435 1.99926 3.14874 0.03765 5.18565 C 8 -0.15933 1.99889 4.13918 0.02126 6.15933 C 9 -0.15437 1.99907 4.13578 0.01952 6.15437 C 10 -0.20548 1.99915 4.18658 0.01975 6.20548 C 11 -0.18003 1.99915 4.16075 0.02013 6.18003 C 12 -0.20645 1.99915 4.18754 0.01976 6.20645 C 13 -0.16313 1.99907 4.14514 0.01892 6.16313 H 14 0.22305 0.00000 0.77546 0.00149 0.77695 H 15 0.20755 0.00000 0.79111 0.00133 0.79245 H 16 0.20637 0.00000 0.79236 0.00126 0.79363 H 17 0.20841 0.00000 0.79028 0.00132 0.79159 H 18 0.22987 0.00000 0.76853 0.00160 0.77013 O 19 -0.61201 1.99975 6.58578 0.02649 8.61201 H 20 0.18597 0.00000 0.81198 0.00205 0.81403 H 21 0.18597 0.00000 0.81198 0.00205 0.81403 ======================================================================= * Total * 0.00000 21.99178 57.75455 0.25367 80.00000 Natural Population -------------------------------------------------------- Core 21.99178 ( 99.9627% of 22) Valence 57.75455 ( 99.5768% of 58) Natural Minimal Basis 79.74633 ( 99.6829% of 80) Natural Rydberg Basis 0.25367 ( 0.3171% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 2.99)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.10)2p( 3.48) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.79) O 6 [core]2S( 1.62)2p( 4.92)3p( 0.01)3d( 0.01) C 7 [core]2S( 0.76)2p( 2.39)4p( 0.03)4d( 0.01) C 8 [core]2S( 0.91)2p( 3.23)4p( 0.01) C 9 [core]2S( 0.95)2p( 3.19)4p( 0.01) C 10 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 11 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 12 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 13 [core]2S( 0.94)2p( 3.20)4p( 0.01) H 14 1S( 0.78) H 15 1S( 0.79) H 16 1S( 0.79) H 17 1S( 0.79) H 18 1S( 0.77) O 19 [core]2S( 1.70)2p( 4.89)3d( 0.02) H 20 1S( 0.81) H 21 1S( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 75.96390 4.03610 11 23 0 6 6 5 0.45 2(2) 1.90 75.96390 4.03610 11 23 0 6 6 5 0.45 3(1) 1.80 75.71346 4.28654 11 23 0 6 5 5 0.45 4(2) 1.80 75.71346 4.28654 11 23 0 6 5 5 0.45 5(1) 1.70 76.24588 3.75412 11 22 0 7 3 4 0.45 6(2) 1.70 76.24588 3.75412 11 22 0 7 3 4 0.45 7(1) 1.60 78.13427 1.86573 11 25 0 4 0 4 0.45 8(2) 1.60 78.12670 1.87330 11 25 0 4 0 4 0.45 9(3) 1.60 77.54819 2.45181 11 24 0 5 1 4 0.43 10(4) 1.60 78.13427 1.86573 11 25 0 4 0 4 0.45 11(5) 1.60 77.54819 2.45181 11 24 0 5 1 4 0.43 12(6) 1.60 78.13427 1.86573 11 25 0 4 0 4 0.45 13(7) 1.60 77.54819 2.45181 11 24 0 5 1 4 0.43 14(8) 1.60 78.13427 1.86573 11 25 0 4 0 4 0.45 15(9) 1.60 77.54819 2.45181 11 24 0 5 1 4 0.43 16(1) 1.50 78.13427 1.86573 11 25 0 4 0 4 0.45 17(2) 1.50 78.12670 1.87330 11 25 0 4 0 4 0.45 18(3) 1.50 77.54819 2.45181 11 24 0 5 1 4 0.43 19(4) 1.50 78.13427 1.86573 11 25 0 4 0 4 0.45 20(5) 1.50 77.54819 2.45181 11 24 0 5 1 4 0.43 21(6) 1.50 78.13427 1.86573 11 25 0 4 0 4 0.45 22(7) 1.50 77.54819 2.45181 11 24 0 5 1 4 0.43 23(8) 1.50 78.13427 1.86573 11 25 0 4 0 4 0.45 24(9) 1.50 77.54819 2.45181 11 24 0 5 1 4 0.43 25(1) 1.60 78.13427 1.86573 11 25 0 4 0 4 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 8 -------------------------------------------------------- Core 21.99179 ( 99.963% of 22) Valence Lewis 56.14248 ( 96.797% of 58) ================== ============================ Total Lewis 78.13427 ( 97.668% of 80) ----------------------------------------------------- Valence non-Lewis 1.71202 ( 2.140% of 80) Rydberg non-Lewis 0.15371 ( 0.192% of 80) ================== ============================ Total non-Lewis 1.86573 ( 2.332% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) C 1 - C 2 ( 50.52%) 0.7108* C 1 s( 30.92%)p 2.23( 68.99%)d 0.00( 0.08%) -0.0000 0.5551 -0.0322 -0.0011 0.0003 -0.5161 -0.0002 0.0065 -0.0027 -0.6506 0.0083 0.0120 0.0003 0.0000 0.0000 0.0000 0.0000 0.0258 -0.0017 0.0000 0.0000 -0.0000 0.0000 -0.0007 -0.0003 -0.0128 0.0008 ( 49.48%) 0.7034* C 2 s( 29.10%)p 2.43( 70.79%)d 0.00( 0.12%) 0.0003 0.5389 -0.0235 0.0012 -0.0001 0.5136 -0.0119 0.0089 -0.0000 0.6661 -0.0109 0.0104 -0.0018 -0.0000 -0.0000 0.0000 -0.0000 0.0273 -0.0024 0.0000 0.0000 -0.0000 0.0000 -0.0089 0.0013 -0.0183 0.0031 2. (1.98911) BD ( 1) C 1 - O 6 ( 30.35%) 0.5509* C 1 s( 19.58%)p 4.10( 80.24%)d 0.01( 0.18%) 0.0001 0.4415 -0.0299 0.0007 -0.0011 -0.4784 0.0307 -0.0072 0.0008 0.7565 -0.0156 -0.0085 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0289 -0.0132 -0.0000 -0.0000 0.0000 -0.0000 -0.0182 0.0017 -0.0215 -0.0045 ( 69.65%) 0.8346* O 6 s( 28.57%)p 2.49( 71.26%)d 0.01( 0.17%) -0.0001 0.5342 -0.0182 0.0013 -0.0000 0.4774 0.0062 -0.0067 -0.0025 -0.6959 0.0146 0.0093 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0316 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0003 -0.0243 0.0007 3. (1.98481) BD ( 1) C 1 - H 20 ( 59.70%) 0.7727* C 1 s( 24.87%)p 3.02( 75.01%)d 0.00( 0.12%) -0.0000 0.4983 0.0218 0.0003 0.0001 0.4999 -0.0014 0.0024 -0.0013 0.0273 0.0011 -0.0057 -0.0014 -0.7065 -0.0150 -0.0068 -0.0017 0.0059 -0.0020 -0.0248 -0.0007 -0.0000 -0.0019 0.0102 0.0001 0.0208 -0.0015 ( 40.30%) 0.6348* H 20 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0033 -0.0004 -0.0134 -0.0001 0.0126 4. (1.98481) BD ( 1) C 1 - H 21 ( 59.70%) 0.7727* C 1 s( 24.87%)p 3.02( 75.01%)d 0.00( 0.12%) -0.0000 0.4983 0.0218 0.0003 0.0001 0.4999 -0.0014 0.0024 -0.0013 0.0273 0.0011 -0.0057 -0.0014 0.7065 0.0150 0.0068 0.0017 0.0059 -0.0020 0.0248 0.0007 0.0000 0.0019 0.0102 0.0001 0.0208 -0.0015 ( 40.30%) 0.6348* H 21 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0033 -0.0004 -0.0134 -0.0001 -0.0126 5. (1.98166) BD ( 1) C 2 - H 3 ( 60.17%) 0.7757* C 2 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.10%) 0.0001 -0.4819 -0.0078 -0.0002 -0.0004 -0.4610 -0.0137 0.0021 -0.0008 0.7443 -0.0044 -0.0052 -0.0013 0.0000 0.0000 -0.0000 0.0000 0.0243 0.0020 -0.0000 -0.0000 0.0000 -0.0000 0.0059 0.0025 0.0176 -0.0015 ( 39.83%) 0.6311* H 3 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0002 0.0072 -0.0149 0.0000 6. (1.98803) BD ( 1) C 2 - H 4 ( 60.27%) 0.7763* C 2 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0067 0.0004 0.0001 0.5108 -0.0032 -0.0013 -0.0003 0.0004 -0.0095 -0.0027 0.0012 -0.7066 -0.0093 0.0020 -0.0017 0.0005 0.0014 0.0250 0.0012 -0.0028 0.0016 -0.0065 -0.0018 -0.0160 -0.0009 ( 39.73%) 0.6303* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 -0.0099 -0.0009 0.0125 7. (1.98803) BD ( 1) C 2 - H 5 ( 60.27%) 0.7763* C 2 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0067 0.0004 0.0001 0.5108 -0.0032 -0.0013 -0.0003 0.0004 -0.0095 -0.0027 0.0012 0.7066 0.0093 -0.0020 0.0017 0.0005 0.0014 -0.0250 -0.0012 0.0028 -0.0016 -0.0065 -0.0018 -0.0160 -0.0009 ( 39.73%) 0.6303* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 -0.0099 -0.0009 -0.0125 8. (1.99175) BD ( 1) O 6 - C 7 ( 68.90%) 0.8301* O 6 s( 32.55%)p 2.06( 67.20%)d 0.01( 0.25%) -0.0001 0.5705 -0.0057 0.0008 -0.0003 0.4034 -0.0019 -0.0012 -0.0027 0.7136 -0.0074 -0.0030 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0417 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0076 -0.0005 -0.0256 -0.0008 ( 31.10%) 0.5577* C 7 s( 27.39%)p 2.65( 72.49%)d 0.00( 0.12%) -0.0001 0.5234 -0.0001 -0.0012 -0.0016 -0.3505 0.0267 0.0032 -0.0069 -0.7752 0.0173 0.0046 -0.0055 0.0000 0.0000 0.0000 -0.0000 0.0264 -0.0069 0.0000 0.0000 0.0000 -0.0000 -0.0142 0.0067 -0.0137 0.0067 9. (1.97306) BD ( 1) C 7 - C 8 ( 48.45%) 0.6961* C 7 s( 38.67%)p 1.59( 61.29%)d 0.00( 0.04%) 0.0001 -0.6215 -0.0181 -0.0028 -0.0019 0.4647 0.0122 -0.0062 0.0013 -0.6293 -0.0249 0.0086 -0.0011 -0.0000 -0.0000 -0.0000 0.0000 0.0185 -0.0056 -0.0000 -0.0000 -0.0000 0.0000 0.0019 -0.0016 0.0000 -0.0080 ( 51.55%) 0.7180* C 8 s( 29.37%)p 2.40( 70.55%)d 0.00( 0.08%) -0.0000 -0.5419 -0.0083 -0.0000 -0.0002 -0.4957 -0.0090 0.0034 0.0015 0.6779 0.0115 -0.0043 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0190 0.0121 -0.0000 -0.0000 -0.0000 0.0000 0.0099 0.0023 0.0145 0.0025 10. (1.99488) BD ( 1) C 7 - O 19 ( 34.96%) 0.5913* C 7 s( 33.86%)p 1.95( 66.05%)d 0.00( 0.09%) 0.0001 0.5813 -0.0266 -0.0025 -0.0025 0.8101 -0.0599 -0.0094 0.0001 0.0239 -0.0006 -0.0014 -0.0005 0.0000 0.0000 0.0000 -0.0000 0.0015 -0.0013 0.0000 0.0000 0.0000 -0.0000 0.0243 -0.0092 -0.0136 0.0054 ( 65.04%) 0.8065* O 19 s( 41.25%)p 1.41( 58.23%)d 0.01( 0.52%) 0.0000 0.6422 -0.0070 -0.0068 -0.0000 -0.7616 0.0143 -0.0035 0.0026 -0.0446 0.0015 0.0012 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0101 0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0617 0.0043 -0.0356 -0.0024 11. (1.98313) BD ( 2) C 7 - O 19 ( 29.65%) 0.5445* C 7 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9985 0.0228 0.0252 -0.0153 -0.0000 -0.0000 0.0401 0.0027 0.0013 -0.0018 0.0000 -0.0000 -0.0000 -0.0000 ( 70.35%) 0.8387* O 19 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9980 -0.0085 0.0049 -0.0015 0.0000 -0.0000 -0.0620 -0.0008 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0000 12. (1.97274) BD ( 1) C 8 - C 9 ( 51.30%) 0.7162* C 8 s( 34.92%)p 1.86( 65.00%)d 0.00( 0.08%) -0.0001 0.5909 -0.0060 -0.0005 -0.0001 0.3482 -0.0195 -0.0019 -0.0006 0.7269 -0.0011 -0.0052 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0057 0.0114 0.0000 0.0000 0.0000 -0.0000 -0.0049 -0.0098 -0.0220 -0.0010 ( 48.70%) 0.6979* C 9 s( 34.92%)p 1.86( 64.96%)d 0.00( 0.12%) 0.0001 0.5909 -0.0059 -0.0004 0.0015 -0.3129 -0.0198 0.0068 -0.0023 -0.7421 0.0173 0.0121 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0163 0.0075 -0.0000 -0.0000 -0.0000 -0.0000 -0.0077 -0.0078 -0.0269 0.0043 13. (1.97455) BD ( 1) C 8 - C 13 ( 51.25%) 0.7159* C 8 s( 35.60%)p 1.81( 64.33%)d 0.00( 0.08%) -0.0000 0.5966 -0.0074 0.0001 -0.0001 -0.7949 0.0056 0.0052 -0.0018 -0.1046 0.0200 -0.0012 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0013 0.0031 0.0000 0.0000 0.0000 -0.0000 0.0094 0.0141 -0.0216 -0.0011 ( 48.75%) 0.6982* C 13 s( 35.09%)p 1.85( 64.80%)d 0.00( 0.11%) 0.0001 0.5923 -0.0062 0.0002 0.0013 0.8032 -0.0098 -0.0122 0.0027 0.0457 0.0249 -0.0030 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0070 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0157 0.0109 -0.0261 0.0038 14. (1.64023) BD ( 2) C 8 - C 13 ( 53.49%) 0.7314* C 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9999 0.0029 0.0111 0.0019 0.0000 0.0000 -0.0039 -0.0097 -0.0049 0.0038 0.0000 0.0000 0.0000 0.0000 ( 46.51%) 0.6820* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0097 0.0173 0.0029 -0.0000 -0.0000 0.0136 0.0057 0.0118 0.0009 -0.0000 -0.0000 -0.0000 0.0000 15. (1.97878) BD ( 1) C 9 - C 10 ( 50.14%) 0.7081* C 9 s( 36.06%)p 1.77( 63.83%)d 0.00( 0.10%) 0.0000 0.6002 -0.0185 -0.0003 -0.0002 -0.4413 -0.0248 0.0097 -0.0011 0.6645 -0.0364 -0.0059 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.0098 -0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -0.0048 -0.0241 0.0033 ( 49.86%) 0.7061* C 10 s( 35.74%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0001 0.5978 -0.0103 -0.0005 0.0005 0.4842 -0.0436 -0.0032 -0.0006 -0.6363 -0.0087 0.0129 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0150 -0.0104 -0.0000 -0.0000 0.0000 0.0000 -0.0109 -0.0018 -0.0257 0.0045 16. (1.64971) BD ( 2) C 9 - C 10 ( 48.09%) 0.6935* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9996 0.0118 0.0189 0.0020 -0.0000 0.0000 -0.0175 -0.0037 0.0037 0.0057 0.0000 0.0000 -0.0000 0.0000 ( 51.91%) 0.7205* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9995 0.0194 0.0170 0.0032 0.0000 -0.0000 -0.0014 0.0024 -0.0165 -0.0046 0.0000 -0.0000 0.0000 0.0000 17. (1.97771) BD ( 1) C 9 - H 18 ( 61.57%) 0.7846* C 9 s( 28.89%)p 2.46( 71.07%)d 0.00( 0.05%) -0.0004 0.5371 0.0193 0.0005 -0.0012 0.8397 0.0113 0.0010 -0.0031 0.0734 0.0016 0.0031 0.0021 0.0000 0.0000 0.0000 0.0000 0.0014 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0158 0.0096 -0.0098 -0.0028 ( 38.43%) 0.6200* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0007 -0.0209 -0.0003 0.0000 18. (1.97943) BD ( 1) C 10 - C 11 ( 50.00%) 0.7071* C 10 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0000 0.5968 -0.0137 0.0000 -0.0004 -0.7988 0.0232 0.0114 0.0001 -0.0475 -0.0381 0.0058 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0091 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0163 0.0103 -0.0253 0.0045 ( 50.00%) 0.7071* C 11 s( 35.74%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0000 0.5978 -0.0117 -0.0006 0.0003 0.7929 -0.0149 -0.0121 0.0007 0.1030 -0.0425 0.0034 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0034 0.0000 0.0000 0.0000 0.0000 0.0178 0.0100 -0.0259 0.0048 19. (1.97950) BD ( 1) C 10 - H 17 ( 60.49%) 0.7778* C 10 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0004 0.5335 0.0200 0.0003 -0.0001 0.3521 0.0066 0.0003 -0.0009 0.7683 0.0145 0.0022 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0123 0.0078 -0.0000 -0.0000 0.0000 0.0000 -0.0113 -0.0062 -0.0071 -0.0041 ( 39.51%) 0.6285* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0009 -0.0088 -0.0185 0.0000 20. (1.97943) BD ( 1) C 11 - C 12 ( 49.96%) 0.7068* C 11 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0000 0.5978 -0.0120 -0.0006 0.0002 -0.3576 0.0449 0.0007 0.0012 -0.7151 0.0003 0.0127 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0100 0.0089 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0057 -0.0258 0.0047 ( 50.04%) 0.7074* C 12 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) 0.0000 0.5974 -0.0139 -0.0004 -0.0006 0.3076 0.0280 0.0093 0.0018 0.7383 -0.0343 0.0085 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0174 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0074 -0.0080 -0.0251 0.0044 21. (1.64848) BD ( 2) C 11 - C 12 ( 48.90%) 0.6993* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0174 0.0155 0.0025 0.0000 0.0000 0.0043 -0.0023 -0.0162 -0.0057 -0.0000 0.0000 0.0000 0.0000 ( 51.10%) 0.7148* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9996 0.0166 -0.0150 0.0017 -0.0000 0.0000 0.0149 0.0031 0.0062 0.0050 -0.0000 -0.0000 -0.0000 0.0000 22. (1.97982) BD ( 1) C 11 - H 16 ( 60.38%) 0.7771* C 11 s( 28.38%)p 2.52( 71.57%)d 0.00( 0.05%) -0.0004 0.5324 0.0196 0.0010 -0.0006 -0.4902 -0.0098 -0.0015 0.0010 0.6893 0.0136 0.0021 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.0034 -0.0068 -0.0044 ( 39.62%) 0.6294* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0009 0.0120 -0.0169 0.0000 23. (1.97866) BD ( 1) C 12 - C 13 ( 49.79%) 0.7057* C 12 s( 35.71%)p 1.80( 64.17%)d 0.00( 0.12%) 0.0001 0.5975 -0.0099 -0.0005 0.0007 0.4411 0.0232 0.0106 0.0020 -0.6671 0.0382 -0.0070 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0088 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0052 -0.0265 0.0052 ( 50.21%) 0.7086* C 13 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 0.6003 -0.0171 0.0003 -0.0003 -0.4793 0.0430 0.0019 0.0004 0.6376 0.0101 -0.0104 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0136 -0.0107 -0.0000 -0.0000 -0.0000 -0.0000 -0.0096 -0.0028 -0.0243 0.0035 24. (1.97941) BD ( 1) C 12 - H 15 ( 60.45%) 0.7775* C 12 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) 0.0004 -0.5331 -0.0198 -0.0006 0.0001 0.8416 0.0158 -0.0020 -0.0021 0.0799 0.0017 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0098 0.0069 0.0042 ( 39.55%) 0.6289* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 -0.0203 -0.0023 0.0000 25. (1.97834) BD ( 1) C 13 - H 14 ( 61.22%) 0.7824* C 13 s( 28.72%)p 2.48( 71.23%)d 0.00( 0.05%) 0.0004 -0.5356 -0.0186 0.0007 0.0009 0.3511 0.0061 0.0028 0.0018 0.7674 0.0088 -0.0024 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0136 0.0051 0.0113 0.0019 ( 38.78%) 0.6228* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0005 -0.0074 -0.0185 0.0000 26. (1.99921) 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 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 27. (1.99936) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 28. (1.99971) CR ( 1) O 6 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 29. (1.99926) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 30. (1.99889) CR ( 1) C 8 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 31. (1.99908) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 32. (1.99915) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 33. (1.99915) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 34. (1.99915) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 35. (1.99908) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 36. (1.99974) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 37. (1.96638) LP ( 1) O 6 s( 38.85%)p 1.57( 61.04%)d 0.00( 0.11%) -0.0002 0.6231 0.0149 -0.0004 0.0001 -0.7791 -0.0044 -0.0031 -0.0037 -0.0571 -0.0067 -0.0071 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0091 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0304 0.0024 0.0110 0.0005 38. (1.79653) LP ( 2) O 6 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0074 0.0068 -0.0006 0.0000 0.0000 0.0361 -0.0013 0.0166 -0.0015 0.0000 0.0000 0.0000 0.0000 39. (1.97956) LP ( 1) O 19 s( 58.71%)p 0.70( 41.19%)d 0.00( 0.10%) -0.0004 0.7662 0.0036 0.0040 0.0000 0.6409 -0.0016 0.0022 0.0039 0.0330 0.0004 -0.0002 0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0041 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0266 -0.0004 0.0175 0.0005 40. (1.85309) LP ( 2) O 19 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) -0.0001 0.0036 -0.0023 0.0004 0.0000 -0.0557 -0.0007 -0.0002 0.0002 0.9967 0.0107 -0.0073 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0576 0.0027 -0.0000 -0.0000 -0.0000 0.0000 0.0065 0.0000 0.0008 -0.0003 41. (0.00364) RY*( 1) C 1 s( 25.15%)p 2.69( 67.54%)d 0.29( 7.31%) -0.0000 -0.0010 0.4999 -0.0403 -0.0004 -0.0328 0.3661 0.0890 -0.0260 0.0098 0.7232 -0.0425 -0.0825 -0.0000 -0.0000 -0.0000 -0.0000 0.0495 -0.0504 -0.0000 -0.0000 -0.0000 -0.0000 0.2438 0.0018 0.0928 0.0064 42. (0.00187) RY*( 2) C 1 s( 28.66%)p 1.95( 56.03%)d 0.53( 15.31%) -0.0000 0.0131 0.5328 0.0462 -0.0197 -0.0515 -0.6889 0.1244 0.1949 0.0107 -0.1125 -0.1289 0.0116 -0.0000 -0.0000 -0.0000 -0.0000 -0.1728 0.0644 -0.0000 -0.0000 -0.0000 -0.0000 0.2042 -0.0736 0.2151 -0.1604 43. (0.00184) RY*( 3) C 1 s( 0.00%)p 1.00( 75.54%)d 0.32( 24.46%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0337 0.8102 0.1761 0.2584 -0.0000 0.0000 0.3924 0.1860 -0.2001 0.1267 -0.0000 -0.0000 -0.0000 0.0000 44. (0.00107) RY*( 4) C 1 s( 6.66%)p 7.82( 52.07%)d 6.20( 41.27%) -0.0000 -0.0062 0.2480 0.0693 0.0159 -0.0229 0.4350 -0.2149 0.1972 -0.0098 -0.4789 0.1245 0.0306 -0.0000 -0.0000 -0.0000 -0.0000 0.1379 -0.0212 -0.0000 -0.0000 -0.0000 -0.0000 0.2105 0.3640 0.4171 -0.2060 45. (0.00076) RY*( 5) C 1 s( 3.58%)p10.77( 38.58%)d16.15( 57.84%) 0.0000 0.0038 0.1877 0.0189 0.0140 0.0055 0.3033 -0.0412 -0.0200 -0.0454 -0.0989 -0.4567 0.2668 0.0000 0.0000 0.0000 0.0000 -0.6702 0.1305 0.0000 0.0000 0.0000 0.0000 -0.3221 0.0176 -0.0832 -0.0358 46. (0.00072) RY*( 6) C 1 s( 0.00%)p 1.00( 39.94%)d 1.50( 60.06%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0025 0.3807 -0.5044 0.0104 0.0000 -0.0000 -0.1677 -0.1014 0.7444 0.0896 0.0000 0.0000 0.0000 -0.0000 47. (0.00031) RY*( 7) C 1 s( 29.24%)p 1.65( 48.14%)d 0.77( 22.62%) -0.0000 -0.0031 0.0265 0.5400 -0.0119 0.0029 0.0842 0.2342 0.2761 0.0085 -0.0382 -0.2159 0.5432 0.0000 0.0000 0.0000 0.0000 0.3594 -0.0667 0.0000 0.0000 0.0000 0.0000 0.1050 -0.1329 -0.2170 0.1295 48. (0.00015) RY*( 8) C 1 s( 0.00%)p 1.00( 26.83%)d 2.73( 73.17%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0115 -0.0188 0.5118 0.0767 -0.0000 0.0000 0.2448 -0.0594 0.4820 -0.6602 -0.0000 -0.0000 -0.0000 0.0000 49. (0.00014) RY*( 9) C 1 s( 30.78%)p 0.66( 20.42%)d 1.59( 48.79%) -0.0000 0.0046 0.4825 -0.2738 -0.0064 -0.0100 0.0288 -0.3841 0.0252 0.0014 -0.2112 -0.0692 -0.0758 -0.0000 -0.0000 -0.0000 -0.0000 0.3776 -0.0209 -0.0000 -0.0000 0.0000 -0.0000 -0.3350 -0.2939 -0.2593 0.2812 50. (0.00008) RY*(10) C 1 s( 11.71%)p 6.00( 70.26%)d 1.54( 18.03%) 51. (0.00004) RY*(11) C 1 s( 3.35%)p10.36( 34.67%)d18.51( 61.98%) 52. (0.00003) RY*(12) C 1 s( 0.00%)p 1.00( 18.07%)d 4.53( 81.93%) 53. (0.00000) RY*(13) C 1 s( 5.71%)p14.36( 81.98%)d 2.16( 12.31%) 54. (0.00000) RY*(14) C 1 s( 0.09%)p22.54( 2.02%)d99.99( 97.89%) 55. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 39.39%)d 1.54( 60.61%) 56. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.83%)d53.71( 98.17%) 57. (0.00000) RY*(17) C 1 s( 99.18%)p 0.00( 0.49%)d 0.00( 0.34%) 58. (0.00001) RY*(18) C 1 s( 4.25%)p16.95( 72.02%)d 5.59( 23.74%) 59. (0.00000) RY*(19) C 1 s( 40.96%)p 0.85( 34.92%)d 0.59( 24.12%) 60. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 61. (0.00001) RY*(21) C 1 s( 0.60%)p20.48( 12.38%)d99.99( 87.01%) 62. (0.00000) RY*(22) C 1 s( 9.84%)p 0.93( 9.11%)d 8.24( 81.05%) 63. (0.00214) RY*( 1) C 2 s( 8.86%)p 9.87( 87.40%)d 0.42( 3.75%) -0.0000 -0.0011 0.2975 -0.0068 -0.0029 0.0135 -0.5263 -0.1142 -0.0420 0.0073 0.7608 0.0004 -0.0560 0.0000 0.0000 -0.0000 0.0000 -0.0568 0.1042 -0.0000 -0.0000 0.0000 -0.0000 0.0128 0.1389 -0.0150 0.0607 64. (0.00072) RY*( 2) C 2 s( 0.00%)p 1.00( 80.12%)d 0.25( 19.88%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0239 0.8703 0.1534 0.1402 -0.0000 -0.0000 -0.3552 -0.1417 -0.1670 -0.1572 0.0000 0.0000 0.0000 0.0000 65. (0.00044) RY*( 3) C 2 s( 26.58%)p 2.59( 68.91%)d 0.17( 4.50%) -0.0000 -0.0039 0.3444 0.3834 -0.0154 0.0132 0.5846 -0.1404 -0.3371 0.0156 0.2363 0.1420 -0.3710 0.0000 0.0000 -0.0000 0.0000 0.1217 -0.1072 -0.0000 -0.0000 0.0000 -0.0000 0.1010 -0.0144 0.0712 -0.0570 66. (0.00022) RY*( 4) C 2 s( 37.64%)p 1.33( 49.94%)d 0.33( 12.42%) 0.0000 0.0030 -0.0653 0.6099 0.0110 -0.0078 -0.5113 -0.2171 -0.1894 -0.0244 -0.3797 0.0477 -0.0885 -0.0000 -0.0000 0.0000 -0.0000 0.2831 -0.0289 0.0000 0.0000 -0.0000 0.0000 0.1400 0.1370 -0.0288 0.0637 67. (0.00012) RY*( 5) C 2 s( 0.00%)p 1.00( 40.58%)d 1.46( 59.42%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0101 -0.2731 0.5745 0.0330 -0.0000 -0.0000 -0.3388 -0.1415 0.4507 -0.5062 0.0000 0.0000 0.0000 0.0000 68. (0.00009) RY*( 6) C 2 s( 28.64%)p 0.54( 15.49%)d 1.95( 55.87%) 69. (0.00003) RY*( 7) C 2 s( 6.56%)p 4.66( 30.54%)d 9.59( 62.90%) 70. (0.00001) RY*( 8) C 2 s( 4.17%)p18.62( 77.73%)d 4.34( 18.10%) 71. (0.00000) RY*( 9) C 2 s( 10.94%)p 8.04( 87.94%)d 0.10( 1.12%) 72. (0.00001) RY*(10) C 2 s( 9.74%)p 8.19( 79.71%)d 1.08( 10.56%) 73. (0.00000) RY*(11) C 2 s( 28.18%)p 2.41( 68.03%)d 0.13( 3.79%) 74. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 75. (0.00001) RY*(13) C 2 s( 0.00%)p 1.00( 20.59%)d 3.86( 79.41%) 76. (0.00000) RY*(14) C 2 s( 2.29%)p 1.38( 3.17%)d41.24( 94.54%) 77. (0.00001) RY*(15) C 2 s( 32.64%)p 0.73( 23.80%)d 1.33( 43.56%) 78. (0.00001) RY*(16) C 2 s( 0.00%)p 1.00( 2.28%)d42.81( 97.72%) 79. (0.00001) RY*(17) C 2 s( 0.00%)p 1.00( 16.57%)d 5.03( 83.43%) 80. (0.00001) RY*(18) C 2 s( 0.00%)p 1.00( 40.20%)d 1.49( 59.80%) 81. (0.00000) RY*(19) C 2 s( 99.76%)p 0.00( 0.09%)d 0.00( 0.15%) 82. (0.00000) RY*(20) C 2 s( 0.71%)p 5.41( 3.83%)d99.99( 95.47%) 83. (0.00000) RY*(21) C 2 s( 3.05%)p 0.65( 1.99%)d31.09( 94.95%) 84. (0.00000) RY*(22) C 2 s( 0.19%)p 9.15( 1.76%)d99.99( 98.05%) 85. (0.00054) RY*( 1) H 3 s( 91.09%)p 0.10( 8.91%) -0.0038 0.9542 0.0193 0.0701 0.2902 0.0000 86. (0.00015) RY*( 2) H 3 s( 41.18%)p 1.43( 58.82%) 0.0007 -0.1516 0.6235 0.7120 0.2852 0.0000 87. (0.00010) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 88. (0.00006) RY*( 4) H 3 s( 61.28%)p 0.63( 38.72%) 89. (0.00001) RY*( 5) H 3 s( 6.49%)p14.41( 93.51%) 90. (0.00094) RY*( 1) H 4 s( 98.09%)p 0.02( 1.91%) -0.0030 0.9904 0.0004 0.0855 0.0909 -0.0594 91. (0.00020) RY*( 2) H 4 s( 77.59%)p 0.29( 22.41%) 0.0017 -0.0080 0.8808 0.2887 0.0542 0.3713 92. (0.00011) RY*( 3) H 4 s( 0.60%)p99.99( 99.40%) -0.0006 0.0766 -0.0099 0.1768 -0.9807 0.0307 93. (0.00007) RY*( 4) H 4 s( 19.87%)p 4.03( 80.13%) 94. (0.00004) RY*( 5) H 4 s( 3.88%)p24.74( 96.12%) 95. (0.00094) RY*( 1) H 5 s( 98.09%)p 0.02( 1.91%) -0.0030 0.9904 0.0004 0.0855 0.0909 0.0594 96. (0.00020) RY*( 2) H 5 s( 77.59%)p 0.29( 22.41%) 0.0017 -0.0080 0.8808 0.2887 0.0542 -0.3713 97. (0.00011) RY*( 3) H 5 s( 0.60%)p99.99( 99.40%) -0.0006 0.0766 -0.0099 0.1768 -0.9807 -0.0307 98. (0.00007) RY*( 4) H 5 s( 19.87%)p 4.03( 80.13%) 99. (0.00004) RY*( 5) H 5 s( 3.88%)p24.74( 96.12%) 100. (0.00522) RY*( 1) O 6 s( 35.92%)p 1.66( 59.66%)d 0.12( 4.41%) 0.0000 0.0069 0.5991 0.0159 0.0024 0.0213 -0.5750 0.0950 -0.0387 -0.0123 -0.4836 -0.1437 0.0188 -0.0000 -0.0000 -0.0000 -0.0000 -0.0467 -0.0158 -0.0000 -0.0000 -0.0000 -0.0000 0.1759 0.0677 0.0782 0.0058 101. (0.00279) RY*( 2) O 6 s( 0.00%)p 1.00( 96.30%)d 0.04( 3.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.9199 -0.3416 0.0055 0.0000 0.0000 -0.1760 -0.0392 0.0608 0.0289 0.0000 0.0000 0.0000 0.0000 102. (0.00170) RY*( 3) O 6 s( 28.32%)p 2.36( 66.84%)d 0.17( 4.84%) 0.0000 -0.0007 0.5320 -0.0045 -0.0085 0.0129 0.7355 0.2670 -0.0515 -0.0009 -0.1751 -0.1404 0.0543 0.0000 0.0000 0.0000 0.0000 -0.0996 -0.0907 0.0000 0.0000 0.0000 0.0000 -0.1435 -0.0510 -0.0841 -0.0067 103. (0.00087) RY*( 4) O 6 s( 25.89%)p 2.67( 69.23%)d 0.19( 4.87%) 0.0000 -0.0014 0.4906 -0.1347 -0.0092 0.0078 -0.1999 0.0533 -0.0915 -0.0013 0.7950 -0.0007 -0.0951 0.0000 0.0000 0.0000 0.0000 0.1297 -0.0399 0.0000 0.0000 0.0000 0.0000 -0.1603 0.0677 -0.0035 0.0016 104. (0.00066) RY*( 5) O 6 s( 10.87%)p 7.48( 81.26%)d 0.72( 7.87%) -0.0000 -0.0087 0.2621 0.1991 -0.0151 -0.0055 0.1008 -0.8802 0.0006 0.0046 -0.0062 0.0707 0.1503 -0.0000 -0.0000 -0.0000 -0.0000 -0.0388 -0.0104 -0.0000 -0.0000 -0.0000 -0.0000 0.0494 -0.0583 -0.2664 0.0168 105. (0.00059) RY*( 6) O 6 s( 4.20%)p15.39( 64.67%)d 7.41( 31.13%) -0.0000 0.0147 0.1557 0.1314 0.0167 -0.0134 0.0686 0.1871 0.1144 0.0183 0.1013 0.7553 0.1122 0.0000 0.0000 0.0000 0.0000 -0.1440 0.0561 0.0000 0.0000 0.0000 0.0000 0.4988 -0.1823 0.0696 -0.0234 106. (0.00023) RY*( 7) O 6 s( 0.00%)p 1.00( 80.55%)d 0.24( 19.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.2469 0.8626 -0.0204 0.0000 0.0000 -0.3621 0.1144 0.1933 -0.1137 0.0000 0.0000 0.0000 0.0000 107. (0.00017) RY*( 8) O 6 s( 4.68%)p 8.35( 39.09%)d12.01( 56.23%) -0.0000 0.0156 -0.0002 0.2157 0.0069 -0.0098 0.1222 0.0199 0.1724 -0.0146 0.1895 -0.5227 0.1909 0.0000 0.0000 0.0000 0.0000 0.3628 0.1175 0.0000 0.0000 0.0000 0.0000 0.5790 -0.1937 0.1928 -0.0830 108. (0.00014) RY*( 9) O 6 s( 25.93%)p 1.08( 27.90%)d 1.78( 46.17%) 0.0000 -0.0020 -0.0540 0.5062 -0.0087 0.0067 -0.1246 0.1620 0.1183 0.0321 0.2052 -0.2070 0.3704 -0.0000 -0.0000 -0.0000 -0.0000 -0.6353 0.1311 -0.0000 -0.0000 -0.0000 -0.0000 -0.1439 0.1211 -0.0732 -0.0147 109. (0.00009) RY*(10) O 6 s( 29.47%)p 0.48( 14.05%)d 1.92( 56.49%) 110. (0.00007) RY*(11) O 6 s( 0.00%)p 1.00( 2.07%)d47.35( 97.93%) 111. (0.00005) RY*(12) O 6 s( 0.00%)p 1.00( 1.22%)d81.24( 98.78%) 112. (0.00002) RY*(13) O 6 s( 0.00%)p 1.00( 21.28%)d 3.70( 78.72%) 113. (0.00003) RY*(14) O 6 s( 1.75%)p14.56( 25.43%)d41.70( 72.82%) 114. (0.00000) RY*(15) O 6 s( 99.63%)p 0.00( 0.08%)d 0.00( 0.29%) 115. (0.00000) RY*(16) O 6 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 116. (0.00001) RY*(17) O 6 s( 3.94%)p19.09( 75.30%)d 5.26( 20.75%) 117. (0.00000) RY*(18) O 6 s( 0.00%)p 1.00( 98.03%)d 0.02( 1.97%) 118. (0.00000) RY*(19) O 6 s( 25.64%)p 2.73( 70.06%)d 0.17( 4.31%) 119. (0.00001) RY*(20) O 6 s( 0.27%)p15.01( 4.12%)d99.99( 95.60%) 120. (0.00000) RY*(21) O 6 s( 3.18%)p 0.78( 2.48%)d29.66( 94.34%) 121. (0.00000) RY*(22) O 6 s( 0.34%)p 0.94( 0.32%)d99.99( 99.35%) 122. (0.01864) RY*( 1) C 7 s( 4.88%)p19.46( 94.94%)d 0.04( 0.18%) -0.0000 0.0202 0.2191 -0.0123 -0.0147 0.0604 0.9252 -0.0175 0.0228 0.0262 0.2969 0.0090 0.0031 0.0000 0.0000 0.0000 -0.0000 0.0350 -0.0012 0.0000 0.0000 0.0000 -0.0000 -0.0118 0.0046 -0.0153 -0.0123 123. (0.00493) RY*( 2) C 7 s( 9.57%)p 7.83( 74.98%)d 1.61( 15.45%) -0.0000 0.0280 0.3071 0.0251 0.0028 0.0006 0.2122 0.0076 0.0221 -0.0091 -0.8379 -0.0385 -0.0217 -0.0000 0.0000 0.0000 -0.0000 -0.3240 0.0583 -0.0000 -0.0000 -0.0000 0.0000 0.2082 0.0045 0.0467 0.0229 124. (0.00255) RY*( 3) C 7 s( 0.00%)p 1.00( 9.86%)d 9.14( 90.14%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0418 -0.0319 0.2971 -0.0871 0.0000 0.0000 0.8158 0.1521 0.4558 0.0705 -0.0000 0.0000 0.0000 0.0000 125. (0.00250) RY*( 4) C 7 s( 8.47%)p 1.63( 13.84%)d 9.17( 77.69%) 0.0000 0.0036 0.2835 -0.0570 -0.0323 0.0015 -0.0212 0.0300 -0.0378 0.0280 -0.2610 0.1988 0.1649 -0.0000 -0.0000 -0.0000 0.0000 0.8710 -0.0860 -0.0000 -0.0000 -0.0000 0.0000 0.0166 0.0486 -0.0910 0.0031 126. (0.00106) RY*( 5) C 7 s( 0.00%)p 1.00( 18.01%)d 4.55( 81.99%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0228 -0.3042 0.2335 0.1804 -0.0000 -0.0000 -0.4758 -0.1129 0.7091 0.2791 0.0000 -0.0000 -0.0000 -0.0000 127. (0.00067) RY*( 6) C 7 s( 70.15%)p 0.35( 24.75%)d 0.07( 5.10%) -0.0000 -0.0141 0.8345 -0.0694 0.0061 0.0139 -0.2872 -0.0492 -0.0574 -0.0243 0.3135 -0.2067 -0.1322 0.0000 0.0000 0.0000 -0.0000 -0.1123 -0.0331 -0.0000 -0.0000 -0.0000 0.0000 0.0877 -0.0141 0.0875 0.1473 128. (0.00062) RY*( 7) C 7 s( 4.07%)p 3.15( 12.84%)d20.42( 83.09%) -0.0000 0.0096 0.1957 -0.0149 -0.0457 0.0268 -0.0265 0.1491 0.2065 0.0037 -0.1084 0.2242 0.0083 -0.0000 -0.0000 -0.0000 0.0000 -0.1341 0.0506 -0.0000 -0.0000 -0.0000 0.0000 -0.8967 0.0703 -0.0349 -0.0131 129. (0.00023) RY*( 8) C 7 s( 8.81%)p 6.86( 60.41%)d 3.50( 30.78%) -0.0000 0.0017 -0.1163 0.2658 0.0625 0.0060 0.0507 0.3245 0.3843 0.0046 -0.0532 -0.3066 -0.5017 0.0000 0.0000 0.0000 -0.0000 0.2433 -0.0195 0.0000 0.0000 0.0000 -0.0000 -0.0203 0.0286 0.3302 0.3715 130. (0.00022) RY*( 9) C 7 s( 0.00%)p 1.00( 75.78%)d 0.32( 24.22%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0008 -0.4882 0.6081 0.3868 -0.0000 -0.0000 0.0170 0.0605 -0.3554 -0.3346 0.0000 -0.0000 -0.0000 -0.0000 131. (0.00015) RY*(10) C 7 s( 16.66%)p 2.48( 41.26%)d 2.53( 42.08%) -0.0000 0.0056 -0.0552 -0.2098 0.3457 -0.0009 0.0201 -0.4479 -0.0927 0.0004 -0.0055 0.4445 -0.0728 -0.0000 -0.0000 -0.0000 0.0000 0.0041 0.1325 -0.0000 -0.0000 -0.0000 0.0000 -0.0279 0.0266 0.5142 0.3705 132. (0.00009) RY*(11) C 7 s( 2.15%)p34.12( 73.49%)d11.31( 24.36%) 133. (0.00005) RY*(12) C 7 s( 0.00%)p 1.00( 91.07%)d 0.10( 8.93%) 134. (0.00005) RY*(13) C 7 s( 58.26%)p 0.32( 18.88%)d 0.39( 22.86%) 135. (0.00002) RY*(14) C 7 s( 1.89%)p37.66( 71.19%)d14.24( 26.92%) 136. (0.00002) RY*(15) C 7 s( 17.41%)p 2.40( 41.74%)d 2.35( 40.85%) 137. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 138. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 97.87%)d 0.02( 2.13%) 139. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 7.32%)d12.66( 92.68%) 140. (0.00001) RY*(19) C 7 s( 38.12%)p 0.20( 7.62%)d 1.42( 54.26%) 141. (0.00000) RY*(20) C 7 s( 5.64%)p 7.32( 41.26%)d 9.42( 53.11%) 142. (0.00001) RY*(21) C 7 s( 0.63%)p31.63( 19.93%)d99.99( 79.44%) 143. (0.00000) RY*(22) C 7 s( 53.37%)p 0.06( 3.04%)d 0.82( 43.59%) 144. (0.00678) RY*( 1) C 8 s( 1.79%)p51.35( 91.93%)d 3.51( 6.28%) -0.0000 -0.0032 0.1335 0.0041 0.0068 0.0143 -0.5435 0.0248 -0.0263 -0.0156 0.7874 -0.0063 0.0449 -0.0000 0.0000 0.0000 0.0000 -0.0541 0.2107 -0.0000 -0.0000 -0.0000 0.0000 0.0129 0.0715 0.0946 -0.0357 145. (0.00577) RY*( 2) C 8 s( 0.18%)p99.99( 94.68%)d29.11( 5.14%) 0.0000 0.0003 0.0404 0.0084 -0.0080 -0.0185 -0.7946 0.0007 0.0386 -0.0121 -0.5567 0.0063 0.0597 -0.0000 -0.0000 -0.0000 -0.0000 0.0275 -0.0338 0.0000 0.0000 0.0000 -0.0000 -0.1805 0.1294 0.0134 0.0008 146. (0.00103) RY*( 3) C 8 s( 58.33%)p 0.13( 7.38%)d 0.59( 34.29%) 0.0000 0.0040 0.7637 -0.0047 -0.0073 -0.0125 0.1960 -0.1031 -0.1194 0.0139 -0.0394 0.0848 -0.0368 -0.0000 -0.0000 -0.0000 -0.0000 -0.0827 0.1163 0.0000 0.0000 0.0000 -0.0000 -0.5492 0.1174 0.0830 0.0141 147. (0.00093) RY*( 4) C 8 s( 0.00%)p 1.00( 79.07%)d 0.26( 20.93%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0071 0.8747 0.1243 0.1006 -0.0000 -0.0000 0.0502 -0.0348 -0.3895 0.2321 -0.0000 -0.0000 -0.0000 -0.0000 148. (0.00080) RY*( 5) C 8 s( 14.94%)p 0.35( 5.19%)d 5.35( 79.88%) 0.0000 0.0150 0.3824 0.0539 -0.0039 0.0016 -0.0562 -0.1159 0.1286 -0.0044 0.0189 0.1340 -0.0199 -0.0000 -0.0000 -0.0000 -0.0000 0.6857 -0.3230 0.0000 0.0000 0.0000 -0.0000 0.3430 -0.1969 0.2272 -0.1275 149. (0.00056) RY*( 6) C 8 s( 16.58%)p 0.95( 15.75%)d 4.08( 67.67%) 0.0000 -0.0065 0.4010 -0.0698 0.0059 -0.0085 -0.0540 -0.0912 0.2890 0.0027 -0.1372 0.0122 0.2091 -0.0000 -0.0000 -0.0000 -0.0000 -0.4481 0.2128 0.0000 0.0000 0.0000 -0.0000 0.4962 -0.3606 -0.2156 0.0887 150. (0.00052) RY*( 7) C 8 s( 0.00%)p 1.00( 4.98%)d19.07( 95.02%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0056 0.0410 0.2161 0.0376 -0.0000 -0.0000 0.6822 0.4918 0.3923 0.2983 0.0000 0.0000 0.0000 0.0000 151. (0.00032) RY*( 8) C 8 s( 3.36%)p12.03( 40.42%)d16.73( 56.22%) -0.0000 -0.0161 0.1753 0.0373 -0.0351 0.0117 -0.0338 0.3378 -0.0865 0.0046 0.0295 0.3620 -0.3864 0.0000 0.0000 0.0000 0.0000 0.0313 -0.1314 -0.0000 -0.0000 -0.0000 0.0000 0.2376 0.3940 -0.5583 0.1436 152. (0.00022) RY*( 9) C 8 s( 0.00%)p 1.00( 6.42%)d14.57( 93.58%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0021 0.1363 -0.2010 -0.0726 0.0000 0.0000 -0.6143 0.2473 0.4470 0.5454 0.0000 0.0000 0.0000 0.0000 153. (0.00016) RY*(10) C 8 s( 0.00%)p 1.00( 7.37%)d12.57( 92.63%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0054 -0.2351 -0.1268 -0.0480 0.0000 0.0000 -0.1234 0.7169 -0.6277 0.0560 0.0000 0.0000 0.0000 0.0000 154. (0.00015) RY*(11) C 8 s( 1.05%)p17.80( 18.65%)d76.62( 80.30%) 0.0000 0.0132 0.0405 0.0591 0.0720 -0.0034 -0.0193 0.0210 -0.3276 0.0212 -0.0072 0.2739 0.0534 0.0000 0.0000 0.0000 0.0000 -0.5023 -0.5101 -0.0000 -0.0000 -0.0000 0.0000 0.2168 0.1288 0.4606 -0.1214 155. (0.00012) RY*(12) C 8 s( 14.92%)p 1.94( 28.94%)d 3.76( 56.14%) 0.0000 0.0155 -0.0503 0.3823 0.0176 0.0059 0.0902 0.1539 0.3523 -0.0010 -0.1328 0.2566 -0.2236 -0.0000 -0.0000 -0.0000 -0.0000 -0.0215 0.5106 0.0000 0.0000 0.0000 -0.0000 0.1426 0.2535 0.4264 -0.1839 156. (0.00009) RY*(13) C 8 s( 22.16%)p 2.08( 46.17%)d 1.43( 31.67%) 157. (0.00004) RY*(14) C 8 s( 39.67%)p 1.14( 45.11%)d 0.38( 15.22%) 158. (0.00003) RY*(15) C 8 s( 12.53%)p 5.91( 74.00%)d 1.08( 13.47%) 159. (0.00004) RY*(16) C 8 s( 10.96%)p 5.39( 59.09%)d 2.73( 29.95%) 160. (0.00003) RY*(17) C 8 s( 3.33%)p17.75( 59.18%)d11.24( 37.49%) 161. (0.00002) RY*(18) C 8 s( 0.00%)p 1.00( 18.61%)d 4.37( 81.39%) 162. (0.00000) RY*(19) C 8 s( 90.64%)p 0.09( 8.50%)d 0.01( 0.86%) 163. (0.00001) RY*(20) C 8 s( 0.00%)p 1.00( 87.29%)d 0.15( 12.71%) 164. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 96.27%)d 0.04( 3.73%) 165. (0.00000) RY*(22) C 8 s( 9.67%)p 0.53( 5.14%)d 8.81( 85.19%) 166. (0.00648) RY*( 1) C 9 s( 0.57%)p99.99( 91.53%)d13.86( 7.90%) 0.0000 -0.0192 0.0693 0.0188 0.0132 0.0254 -0.9534 0.0361 -0.0211 0.0019 0.0418 0.0448 -0.0134 -0.0000 -0.0000 -0.0000 -0.0000 0.0181 -0.0452 0.0000 0.0000 -0.0000 -0.0000 0.0575 -0.2682 0.0355 -0.0106 167. (0.00251) RY*( 2) C 9 s( 0.49%)p99.99( 95.30%)d 8.51( 4.21%) 0.0000 0.0097 0.0676 0.0136 -0.0097 -0.0113 0.0009 -0.0601 0.0337 0.0340 0.9539 -0.1563 -0.1123 -0.0000 0.0000 0.0000 0.0000 0.0171 -0.0874 -0.0000 -0.0000 0.0000 0.0000 -0.1120 0.1094 -0.0861 0.0472 168. (0.00097) RY*( 3) C 9 s( 0.00%)p 1.00( 80.16%)d 0.25( 19.84%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0092 0.8557 0.2461 0.0936 0.0000 -0.0000 0.4016 -0.1657 0.0217 0.0957 -0.0000 -0.0000 0.0000 -0.0000 169. (0.00087) RY*( 4) C 9 s( 56.48%)p 0.09( 5.22%)d 0.68( 38.30%) -0.0000 0.0070 0.7491 -0.0487 0.0337 -0.0142 -0.0765 -0.1088 0.0992 0.0042 -0.1320 0.0795 0.0268 -0.0000 -0.0000 -0.0000 -0.0000 0.0375 0.0266 0.0000 0.0000 -0.0000 -0.0000 -0.5083 0.3331 0.0773 -0.0746 170. (0.00059) RY*( 5) C 9 s( 3.29%)p15.36( 50.50%)d14.06( 46.22%) 0.0000 0.0004 0.1529 0.0975 -0.0005 -0.0072 0.0717 -0.1016 0.0939 0.0089 0.0941 0.4938 -0.4773 -0.0000 -0.0000 -0.0000 -0.0000 -0.3575 0.5248 0.0000 0.0000 -0.0000 -0.0000 0.1444 -0.1938 -0.0234 -0.0051 171. (0.00039) RY*( 6) C 9 s( 0.00%)p 1.00( 1.06%)d93.31( 98.94%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0097 -0.0125 0.0330 -0.0963 0.0000 -0.0000 -0.1682 -0.0237 0.7662 0.6111 -0.0000 -0.0000 0.0000 -0.0000 172. (0.00029) RY*( 7) C 9 s( 15.40%)p 1.07( 16.42%)d 4.43( 68.18%) -0.0000 0.0104 0.3881 -0.0495 0.0279 -0.0246 0.1832 -0.1577 -0.0183 0.0199 0.1121 0.2542 0.1650 0.0000 -0.0000 -0.0000 -0.0000 0.5650 -0.1248 0.0000 0.0000 -0.0000 -0.0000 0.4444 -0.3459 0.1577 -0.0710 173. (0.00015) RY*( 8) C 9 s( 8.05%)p 6.84( 55.09%)d 4.58( 36.86%) -0.0000 0.0140 0.2606 -0.0004 0.1112 -0.0119 0.0796 0.5243 0.0344 -0.0137 -0.0160 -0.3712 -0.3608 -0.0000 -0.0000 -0.0000 -0.0000 -0.1987 -0.1735 0.0000 0.0000 -0.0000 -0.0000 0.2398 -0.0581 0.4231 -0.2431 174. (0.00014) RY*( 9) C 9 s( 24.35%)p 1.83( 44.60%)d 1.28( 31.05%) 0.0000 -0.0178 0.0841 0.4842 -0.0404 0.0093 0.0965 0.5940 0.1792 0.0081 0.0180 0.1934 0.1182 -0.0000 -0.0000 -0.0000 -0.0000 0.1200 -0.0919 0.0000 0.0000 -0.0000 -0.0000 -0.2425 -0.2738 -0.3888 0.0521 175. (0.00011) RY*(10) C 9 s( 0.00%)p 1.00( 43.51%)d 1.30( 56.49%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0061 -0.4851 0.4363 -0.0968 0.0000 -0.0000 0.5939 -0.4557 0.0653 0.0153 0.0000 0.0000 -0.0000 0.0000 176. (0.00007) RY*(11) C 9 s( 23.25%)p 1.13( 26.28%)d 2.17( 50.47%) 177. (0.00006) RY*(12) C 9 s( 14.65%)p 3.15( 46.19%)d 2.67( 39.16%) 178. (0.00003) RY*(13) C 9 s( 17.83%)p 1.18( 21.03%)d 3.43( 61.14%) 179. (0.00003) RY*(14) C 9 s( 0.00%)p 1.00( 23.17%)d 3.32( 76.83%) 180. (0.00001) RY*(15) C 9 s( 19.78%)p 2.38( 47.08%)d 1.68( 33.15%) 181. (0.00001) RY*(16) C 9 s( 12.05%)p 3.08( 37.14%)d 4.22( 50.82%) 182. (0.00000) RY*(17) C 9 s( 80.32%)p 0.13( 10.74%)d 0.11( 8.94%) 183. (0.00000) RY*(18) C 9 s( 0.00%)p 1.00( 46.07%)d 1.17( 53.93%) 184. (0.00000) RY*(19) C 9 s( 0.00%)p 1.00( 96.49%)d 0.04( 3.51%) 185. (0.00001) RY*(20) C 9 s( 19.35%)p 2.22( 42.98%)d 1.95( 37.67%) 186. (0.00000) RY*(21) C 9 s( 0.00%)p 1.00( 9.57%)d 9.45( 90.43%) 187. (0.00000) RY*(22) C 9 s( 4.28%)p 2.35( 10.06%)d20.01( 85.66%) 188. (0.00640) RY*( 1) C 10 s( 0.24%)p99.99( 89.15%)d44.91( 10.61%) 0.0000 -0.0210 0.0430 -0.0068 0.0047 0.0124 -0.3980 0.0183 -0.0046 0.0292 -0.8516 0.0716 -0.0380 0.0000 0.0000 0.0000 0.0000 0.0855 -0.2389 -0.0000 0.0000 -0.0000 -0.0000 -0.0497 0.1900 0.0522 -0.0208 189. (0.00216) RY*( 2) C 10 s( 0.02%)p99.99( 99.77%)d10.49( 0.21%) 0.0000 0.0002 0.0006 -0.0003 0.0142 -0.0436 -0.8751 0.0991 0.2107 0.0200 0.4029 -0.0489 -0.1033 -0.0000 -0.0000 -0.0000 -0.0000 0.0050 -0.0023 0.0000 -0.0000 0.0000 0.0000 0.0345 -0.0267 -0.0117 0.0068 190. (0.00082) RY*( 3) C 10 s( 0.00%)p 1.00( 79.18%)d 0.26( 20.82%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0151 0.8600 0.1970 0.1146 -0.0000 0.0000 0.2460 -0.0169 0.3432 -0.1719 -0.0000 0.0000 -0.0000 -0.0000 191. (0.00074) RY*( 4) C 10 s( 48.62%)p 0.27( 13.18%)d 0.79( 38.20%) -0.0000 0.0068 0.6955 -0.0464 0.0184 -0.0091 -0.0222 -0.2654 0.1877 -0.0105 -0.1036 0.0966 0.0731 0.0000 0.0000 0.0000 0.0000 -0.2488 0.0629 -0.0000 0.0000 -0.0000 -0.0000 0.3664 -0.4072 0.0922 -0.0867 192. (0.00057) RY*( 5) C 10 s( 6.43%)p 6.46( 41.52%)d 8.10( 52.05%) -0.0000 0.0056 0.2504 -0.0285 -0.0273 0.0021 -0.0585 0.5085 -0.2280 -0.0053 -0.0765 -0.2428 0.1911 0.0000 0.0000 0.0000 0.0000 -0.3710 0.5117 -0.0000 0.0000 -0.0000 -0.0000 -0.0321 0.3144 0.1173 -0.0862 193. (0.00033) RY*( 6) C 10 s( 0.00%)p 1.00( 0.99%)d99.87( 99.01%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0088 -0.0578 0.0715 0.0371 -0.0000 0.0000 0.6405 0.5942 -0.4354 -0.1930 -0.0000 0.0000 -0.0000 -0.0000 194. (0.00017) RY*( 7) C 10 s( 48.53%)p 0.36( 17.42%)d 0.70( 34.05%) -0.0000 -0.0044 0.4496 0.5301 -0.0458 -0.0072 0.0473 0.0877 0.0365 -0.0091 0.1927 0.1902 0.2991 0.0000 0.0000 0.0000 0.0000 0.1396 -0.3447 -0.0000 0.0000 -0.0000 -0.0000 -0.1693 0.3749 -0.1792 0.0304 195. (0.00011) RY*( 8) C 10 s( 22.92%)p 0.19( 4.25%)d 3.18( 72.83%) 0.0000 -0.0199 -0.2805 0.3850 0.0433 0.0162 -0.0048 0.0556 -0.0002 0.0260 -0.0985 0.0950 -0.1405 0.0000 0.0000 0.0000 0.0000 -0.4745 -0.0056 -0.0000 0.0000 -0.0000 -0.0000 0.4754 0.0340 -0.5017 0.1555 196. (0.00006) RY*( 9) C 10 s( 30.90%)p 0.49( 15.15%)d 1.75( 53.95%) 197. (0.00004) RY*(10) C 10 s( 1.11%)p53.33( 59.38%)d35.48( 39.51%) 198. (0.00002) RY*(11) C 10 s( 3.57%)p15.19( 54.21%)d11.84( 42.22%) 199. (0.00000) RY*(12) C 10 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 200. (0.00001) RY*(13) C 10 s( 5.40%)p14.12( 76.29%)d 3.39( 18.31%) 201. (0.00001) RY*(14) C 10 s( 4.39%)p15.31( 67.19%)d 6.48( 28.42%) 202. (0.00000) RY*(15) C 10 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 203. (0.00000) RY*(16) C 10 s( 0.00%)p 1.00( 4.10%)d23.39( 95.90%) 204. (0.00001) RY*(17) C 10 s( 0.00%)p 1.00( 14.66%)d 5.82( 85.34%) 205. (0.00001) RY*(18) C 10 s( 0.00%)p 1.00( 2.28%)d42.94( 97.72%) 206. (0.00001) RY*(19) C 10 s( 12.19%)p 2.51( 30.58%)d 4.69( 57.23%) 207. (0.00000) RY*(20) C 10 s( 94.43%)p 0.05( 4.87%)d 0.01( 0.70%) 208. (0.00001) RY*(21) C 10 s( 16.07%)p 1.50( 24.10%)d 3.72( 59.83%) 209. (0.00000) RY*(22) C 10 s( 5.30%)p 0.58( 3.08%)d17.28( 91.61%) 210. (0.00657) RY*( 1) C 11 s( 1.33%)p68.08( 90.25%)d 6.36( 8.42%) 0.0000 -0.0208 0.1100 -0.0225 0.0149 -0.0182 0.5502 -0.0401 0.0229 0.0256 -0.7693 0.0629 -0.0292 0.0000 0.0000 0.0000 0.0000 -0.0557 0.2638 0.0000 -0.0000 -0.0000 -0.0000 -0.0184 0.0929 0.0459 -0.0216 211. (0.00219) RY*( 2) C 11 s( 0.00%)p 1.00( 99.27%)d 0.01( 0.73%) 0.0000 0.0001 0.0047 0.0010 0.0007 0.0394 0.7829 -0.0587 -0.1994 0.0278 0.5588 -0.0391 -0.1427 0.0000 0.0000 0.0000 0.0000 -0.0189 0.0151 0.0000 -0.0000 -0.0000 -0.0000 0.0629 -0.0525 0.0025 -0.0027 212. (0.00087) RY*( 3) C 11 s( 44.27%)p 0.05( 2.33%)d 1.21( 53.40%) -0.0000 0.0075 0.6607 -0.0741 0.0235 0.0064 0.0414 0.0898 -0.0599 -0.0088 -0.0705 -0.0159 0.0677 0.0000 -0.0000 -0.0000 -0.0000 0.5579 -0.3716 -0.0000 0.0000 0.0000 0.0000 0.2112 -0.1662 0.0728 -0.0848 213. (0.00080) RY*( 4) C 11 s( 0.00%)p 1.00( 77.68%)d 0.29( 22.32%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0109 0.8575 0.1682 0.1140 -0.0000 -0.0000 -0.2014 0.1425 0.3884 -0.1072 0.0000 -0.0000 -0.0000 -0.0000 214. (0.00070) RY*( 5) C 11 s( 0.30%)p99.99( 48.94%)d99.99( 50.76%) -0.0000 0.0006 0.0541 -0.0085 0.0011 -0.0015 0.0581 -0.5383 0.1804 -0.0023 0.0349 -0.3801 0.1343 -0.0000 -0.0000 -0.0000 -0.0000 0.1501 -0.2298 -0.0000 0.0000 0.0000 0.0000 -0.3184 0.5751 0.0088 -0.0080 215. (0.00038) RY*( 6) C 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0082 -0.0596 -0.0047 -0.0075 0.0000 0.0000 0.6395 0.5233 0.3871 0.4046 -0.0000 0.0000 0.0000 0.0000 216. (0.00017) RY*( 7) C 11 s( 54.54%)p 0.31( 17.08%)d 0.52( 28.37%) -0.0000 -0.0049 0.5108 0.5328 -0.0259 0.0066 -0.1115 -0.1356 -0.1658 -0.0100 0.1530 0.1862 0.2330 -0.0000 -0.0000 -0.0000 -0.0000 -0.1377 0.4428 -0.0000 0.0000 0.0000 0.0000 -0.0379 0.1511 -0.2077 0.0354 217. (0.00012) RY*( 8) C 11 s( 36.33%)p 0.08( 2.77%)d 1.68( 60.90%) -0.0000 0.0202 0.4263 -0.4188 -0.0760 0.0184 -0.0686 0.0491 -0.0573 -0.0272 0.0843 -0.0789 0.0539 -0.0000 -0.0000 -0.0000 -0.0000 -0.5795 -0.0029 -0.0000 0.0000 0.0000 0.0000 -0.1844 -0.0061 0.4739 -0.1208 218. (0.00005) RY*( 9) C 11 s( 0.08%)p99.99( 77.73%)d99.99( 22.18%) 219. (0.00003) RY*(10) C 11 s( 17.60%)p 2.57( 45.18%)d 2.11( 37.22%) 220. (0.00003) RY*(11) C 11 s( 0.09%)p99.99( 18.92%)d99.99( 80.99%) 221. (0.00002) RY*(12) C 11 s( 14.81%)p 3.44( 50.98%)d 2.31( 34.21%) 222. (0.00000) RY*(13) C 11 s( 91.35%)p 0.09( 7.77%)d 0.01( 0.88%) 223. (0.00000) RY*(14) C 11 s( 35.54%)p 0.18( 6.27%)d 1.64( 58.19%) 224. (0.00000) RY*(15) C 11 s( 2.92%)p24.68( 72.05%)d 8.58( 25.04%) 225. (0.00000) RY*(16) C 11 s( 0.00%)p 1.00( 6.78%)d13.76( 93.22%) 226. (0.00000) RY*(17) C 11 s( 0.00%)p 1.00( 14.50%)d 5.90( 85.50%) 227. (0.00000) RY*(18) C 11 s( 0.00%)p 1.00( 1.70%)d57.70( 98.30%) 228. (0.00000) RY*(19) C 11 s( 0.63%)p86.36( 53.98%)d72.62( 45.39%) 229. (0.00000) RY*(20) C 11 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 230. (0.00000) RY*(21) C 11 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 231. (0.00000) RY*(22) C 11 s( 0.33%)p20.05( 6.63%)d99.99( 93.04%) 232. (0.00644) RY*( 1) C 12 s( 0.18%)p99.99( 89.52%)d58.08( 10.31%) 0.0000 -0.0210 0.0342 -0.0128 0.0005 -0.0321 0.9347 0.0639 0.0398 -0.0004 0.1186 -0.0212 -0.0154 -0.0000 -0.0000 0.0000 -0.0000 0.0440 -0.0726 -0.0000 -0.0000 -0.0000 -0.0000 0.0861 -0.2918 0.0537 -0.0208 233. (0.00213) RY*( 2) C 12 s( 0.05%)p99.99( 99.81%)d 3.07( 0.14%) 0.0000 0.0005 -0.0018 0.0131 0.0169 -0.0042 -0.1125 -0.0217 0.0181 0.0475 0.9551 0.1400 -0.2249 0.0000 0.0000 -0.0000 0.0000 0.0100 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0187 -0.0219 0.0115 234. (0.00089) RY*( 3) C 12 s( 0.00%)p 1.00( 79.43%)d 0.26( 20.57%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0110 0.8611 -0.2020 0.1095 0.0000 -0.0000 -0.3878 0.1645 -0.1577 -0.0578 0.0000 0.0000 0.0000 -0.0000 235. (0.00075) RY*( 4) C 12 s( 53.87%)p 0.19( 10.22%)d 0.67( 35.90%) -0.0000 0.0069 0.7319 -0.0497 0.0240 0.0137 0.1025 -0.0027 -0.1460 0.0053 -0.0031 -0.2121 -0.1587 -0.0000 -0.0000 0.0000 -0.0000 0.0085 -0.1685 -0.0000 -0.0000 -0.0000 -0.0000 -0.4401 0.3513 0.0861 -0.0781 236. (0.00052) RY*( 5) C 12 s( 3.28%)p12.68( 41.53%)d16.85( 55.19%) 0.0000 0.0060 0.1538 -0.0836 -0.0457 0.0019 0.1149 -0.0880 -0.0775 -0.0056 0.0093 0.5471 0.2983 -0.0000 -0.0000 0.0000 -0.0000 -0.2885 0.6292 -0.0000 -0.0000 -0.0000 -0.0000 -0.1894 0.0849 0.1462 -0.0912 237. (0.00033) RY*( 6) C 12 s( 0.00%)p 1.00( 1.45%)d67.86( 98.55%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0061 0.1060 0.0389 -0.0417 0.0000 -0.0000 -0.1898 0.0148 0.7581 0.6121 0.0000 0.0000 0.0000 -0.0000 238. (0.00015) RY*( 7) C 12 s( 49.48%)p 0.36( 17.97%)d 0.66( 32.55%) -0.0000 0.0005 0.4246 0.5556 -0.0771 0.0127 -0.1839 0.1949 -0.3070 0.0017 0.0198 0.0206 0.1127 -0.0000 -0.0000 0.0000 -0.0000 0.0492 0.0741 -0.0000 -0.0000 -0.0000 -0.0000 0.2022 -0.5211 -0.0510 -0.0505 239. (0.00012) RY*( 8) C 12 s( 26.76%)p 0.13( 3.38%)d 2.61( 69.86%) 0.0000 -0.0184 -0.2707 0.4387 0.0383 -0.0291 0.0886 0.1142 0.1050 -0.0066 -0.0192 0.0200 0.0157 -0.0000 -0.0000 0.0000 -0.0000 -0.0502 0.0183 -0.0000 -0.0000 -0.0000 -0.0000 -0.6825 -0.0407 -0.4599 0.1296 240. (0.00005) RY*( 9) C 12 s( 0.00%)p 1.00( 20.53%)d 3.87( 79.47%) 241. (0.00006) RY*(10) C 12 s( 20.61%)p 1.37( 28.22%)d 2.48( 51.17%) 242. (0.00004) RY*(11) C 12 s( 1.17%)p53.81( 62.80%)d30.88( 36.04%) 243. (0.00002) RY*(12) C 12 s( 7.66%)p 3.94( 30.18%)d 8.11( 62.15%) 244. (0.00001) RY*(13) C 12 s( 0.93%)p50.42( 46.89%)d56.11( 52.18%) 245. (0.00001) RY*(14) C 12 s( 15.25%)p 1.22( 18.58%)d 4.34( 66.17%) 246. (0.00001) RY*(15) C 12 s( 2.99%)p23.35( 69.87%)d 9.07( 27.14%) 247. (0.00000) RY*(16) C 12 s( 0.00%)p 1.00( 5.34%)d17.71( 94.66%) 248. (0.00000) RY*(17) C 12 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 249. (0.00000) RY*(18) C 12 s( 0.00%)p 1.00( 13.34%)d 6.49( 86.66%) 250. (0.00000) RY*(19) C 12 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 251. (0.00001) RY*(20) C 12 s( 21.74%)p 3.18( 69.08%)d 0.42( 9.17%) 252. (0.00000) RY*(21) C 12 s( 92.18%)p 0.05( 4.74%)d 0.03( 3.08%) 253. (0.00000) RY*(22) C 12 s( 3.98%)p 1.85( 7.35%)d22.30( 88.67%) 254. (0.00620) RY*( 1) C 13 s( 0.50%)p99.99( 91.44%)d16.26( 8.06%) 0.0000 -0.0196 0.0587 0.0314 0.0119 -0.0088 0.3353 -0.0678 0.0152 -0.0237 0.8916 -0.0380 0.0150 -0.0000 -0.0000 -0.0000 -0.0000 0.0449 -0.1974 -0.0000 -0.0000 -0.0000 -0.0000 -0.0341 0.1874 0.0532 -0.0231 255. (0.00231) RY*( 2) C 13 s( 1.18%)p82.30( 96.75%)d 1.77( 2.08%) -0.0000 0.0084 0.1070 0.0133 -0.0072 -0.0293 -0.8960 0.0982 0.1162 0.0236 0.3670 -0.0175 -0.0711 -0.0000 -0.0000 -0.0000 -0.0000 -0.0500 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0535 -0.1005 -0.0648 0.0334 256. (0.00114) RY*( 3) C 13 s( 0.00%)p 1.00( 82.32%)d 0.21( 17.68%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0056 0.8818 0.1935 0.0901 0.0000 0.0000 -0.1791 -0.0661 -0.3301 0.1773 0.0000 0.0000 0.0000 -0.0000 257. (0.00083) RY*( 4) C 13 s( 44.25%)p 0.15( 6.54%)d 1.11( 49.21%) -0.0000 0.0049 0.6641 0.0084 0.0374 0.0027 0.1719 0.0065 -0.0862 0.0079 0.0545 0.1297 -0.0920 0.0000 0.0000 0.0000 0.0000 -0.3902 0.2753 0.0000 0.0000 0.0000 0.0000 0.4198 -0.2902 0.0341 -0.0494 258. (0.00058) RY*( 5) C 13 s( 6.44%)p 7.80( 50.21%)d 6.74( 43.35%) -0.0000 -0.0015 0.2361 0.0925 -0.0094 -0.0042 -0.0573 -0.4751 0.3810 0.0128 -0.0725 0.3056 -0.1706 0.0000 -0.0000 -0.0000 -0.0000 -0.1260 0.2574 0.0000 0.0000 0.0000 0.0000 -0.3298 0.4899 -0.0505 0.0111 259. (0.00040) RY*( 6) C 13 s( 0.00%)p 1.00( 1.63%)d60.21( 98.37%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0073 0.0777 -0.0565 0.0840 0.0000 0.0000 0.6563 0.5800 -0.4013 -0.2356 0.0000 0.0000 0.0000 -0.0000 260. (0.00023) RY*( 7) C 13 s( 3.20%)p 7.13( 22.78%)d23.16( 74.02%) -0.0000 -0.0237 0.1355 0.0860 -0.0751 -0.0149 -0.0252 -0.3190 -0.3127 0.0026 -0.0301 0.1609 0.0245 -0.0000 -0.0000 -0.0000 -0.0000 0.3324 -0.2021 -0.0000 -0.0000 -0.0000 -0.0000 0.2700 0.0519 -0.6317 0.3381 261. (0.00015) RY*( 8) C 13 s( 16.08%)p 1.19( 19.19%)d 4.03( 64.73%) -0.0000 0.0218 0.3943 0.0606 -0.0338 0.0012 -0.1163 -0.0626 -0.3880 0.0304 -0.0621 0.0909 -0.1041 0.0000 -0.0000 -0.0000 -0.0000 0.5812 -0.0431 0.0000 0.0000 0.0000 0.0000 -0.1685 0.0356 0.4780 -0.2225 262. (0.00010) RY*( 9) C 13 s( 0.00%)p 1.00( 17.02%)d 4.88( 82.98%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0152 0.3714 -0.0101 0.1787 0.0000 0.0000 0.4103 -0.2709 0.6393 -0.4236 0.0000 0.0000 0.0000 -0.0000 263. (0.00011) RY*(10) C 13 s( 46.61%)p 0.32( 15.09%)d 0.82( 38.30%) 0.0000 0.0086 -0.3479 0.5851 -0.0520 -0.0141 -0.0964 -0.2759 -0.2221 -0.0089 -0.0137 -0.0311 -0.1213 0.0000 0.0000 0.0000 0.0000 -0.2031 -0.0107 0.0000 0.0000 0.0000 0.0000 0.4321 0.1969 0.2035 -0.2735 264. (0.00006) RY*(11) C 13 s( 16.33%)p 3.36( 54.86%)d 1.76( 28.81%) 265. (0.00003) RY*(12) C 13 s( 6.67%)p 3.89( 25.94%)d10.10( 67.39%) 266. (0.00004) RY*(13) C 13 s( 21.23%)p 2.37( 50.36%)d 1.34( 28.41%) 267. (0.00001) RY*(14) C 13 s( 4.49%)p12.30( 55.17%)d 9.00( 40.35%) 268. (0.00001) RY*(15) C 13 s( 39.08%)p 0.27( 10.44%)d 1.29( 50.49%) 269. (0.00000) RY*(16) C 13 s( 0.00%)p 1.00( 2.47%)d39.44( 97.53%) 270. (0.00000) RY*(17) C 13 s( 84.62%)p 0.12( 10.08%)d 0.06( 5.30%) 271. (0.00000) RY*(18) C 13 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 272. (0.00001) RY*(19) C 13 s( 0.00%)p 1.00( 98.77%)d 0.01( 1.23%) 273. (0.00001) RY*(20) C 13 s( 8.01%)p11.09( 88.82%)d 0.40( 3.17%) 274. (0.00000) RY*(21) C 13 s( 0.00%)p 1.00( 97.72%)d 0.02( 2.28%) 275. (0.00000) RY*(22) C 13 s( 1.47%)p 1.67( 2.45%)d65.29( 96.07%) 276. (0.00073) RY*( 1) H 14 s( 97.58%)p 0.02( 2.42%) -0.0031 0.9878 0.0005 -0.0867 0.1293 0.0000 277. (0.00020) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 278. (0.00014) RY*( 3) H 14 s( 85.06%)p 0.18( 14.94%) 0.0061 0.0022 0.9223 -0.3114 -0.2288 0.0000 279. (0.00005) RY*( 4) H 14 s( 7.56%)p12.23( 92.44%) 280. (0.00005) RY*( 5) H 14 s( 9.84%)p 9.16( 90.16%) 281. (0.00054) RY*( 1) H 15 s( 98.87%)p 0.01( 1.13%) 0.0027 0.9943 0.0061 -0.1054 0.0138 0.0000 282. (0.00020) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 283. (0.00015) RY*( 3) H 15 s( 93.77%)p 0.07( 6.23%) 0.0042 -0.0317 0.9678 -0.2473 -0.0343 0.0000 284. (0.00005) RY*( 4) H 15 s( 0.45%)p99.99( 99.55%) 285. (0.00004) RY*( 5) H 15 s( 6.95%)p13.38( 93.05%) 286. (0.00047) RY*( 1) H 16 s( 97.52%)p 0.03( 2.48%) 0.0036 0.9874 0.0135 -0.0938 0.1265 0.0000 287. (0.00020) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 288. (0.00016) RY*( 3) H 16 s( 93.99%)p 0.06( 6.01%) 0.0042 -0.0523 0.9681 -0.1367 0.2035 0.0000 289. (0.00004) RY*( 4) H 16 s( 5.85%)p16.10( 94.15%) 290. (0.00004) RY*( 5) H 16 s( 2.68%)p36.29( 97.32%) 291. (0.00052) RY*( 1) H 17 s( 98.59%)p 0.01( 1.41%) 0.0029 0.9929 0.0087 0.0227 0.1167 0.0000 292. (0.00020) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 293. (0.00016) RY*( 3) H 17 s( 93.19%)p 0.07( 6.81%) 0.0044 -0.0384 0.9646 0.1200 0.2317 0.0000 294. (0.00004) RY*( 4) H 17 s( 6.86%)p13.57( 93.14%) 295. (0.00005) RY*( 5) H 17 s( 1.40%)p70.44( 98.60%) 296. (0.00078) RY*( 1) H 18 s( 97.42%)p 0.03( 2.58%) -0.0023 0.9870 -0.0028 -0.0458 0.1539 0.0000 297. (0.00019) RY*( 2) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 298. (0.00018) RY*( 3) H 18 s( 86.49%)p 0.16( 13.51%) 0.0070 0.0172 0.9298 0.3672 0.0158 0.0000 299. (0.00007) RY*( 4) H 18 s( 3.64%)p26.47( 96.36%) 300. (0.00004) RY*( 5) H 18 s( 12.49%)p 7.01( 87.51%) 301. (0.00214) RY*( 1) O 19 s( 3.65%)p25.35( 92.43%)d 1.08( 3.92%) 0.0000 -0.0007 0.1852 -0.0466 -0.0017 0.0016 0.1521 0.0837 0.0269 0.0172 -0.9448 -0.0222 0.0094 -0.0000 0.0000 -0.0000 0.0000 0.1078 -0.1634 0.0000 0.0000 0.0000 -0.0000 0.0262 -0.0013 -0.0057 0.0127 302. (0.00133) RY*( 2) O 19 s( 0.00%)p 1.00( 95.47%)d 0.05( 4.53%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.9689 0.1266 -0.0052 0.0000 -0.0000 -0.1325 0.1645 -0.0218 0.0134 -0.0000 -0.0000 -0.0000 0.0000 303. (0.00037) RY*( 3) O 19 s( 15.48%)p 4.90( 75.85%)d 0.56( 8.67%) 0.0000 -0.0025 -0.1971 0.3405 -0.0060 -0.0031 0.8170 -0.0788 -0.1575 0.0144 0.0837 0.2253 -0.0455 0.0000 -0.0000 0.0000 -0.0000 0.2179 -0.0310 -0.0000 -0.0000 -0.0000 0.0000 -0.1874 0.0188 0.0513 -0.0127 304. (0.00021) RY*( 4) O 19 s( 33.29%)p 0.30( 9.86%)d 1.71( 56.85%) 0.0000 0.0010 0.4331 -0.3811 0.0015 -0.0090 0.0630 0.0991 0.0793 0.0386 0.2423 -0.1164 0.0689 -0.0000 0.0000 -0.0000 0.0000 0.6899 -0.2312 0.0000 0.0000 0.0000 -0.0000 -0.1475 0.0312 0.1214 -0.0410 305. (0.00019) RY*( 5) O 19 s( 0.00%)p 1.00( 1.04%)d95.40( 98.96%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0098 -0.0302 0.0942 -0.0219 -0.0000 0.0000 -0.2194 0.0701 0.9456 -0.2060 -0.0000 -0.0000 -0.0000 0.0000 306. (0.00016) RY*( 6) O 19 s( 19.01%)p 2.56( 48.66%)d 1.70( 32.33%) -0.0000 0.0081 0.4065 -0.1574 -0.0031 -0.0302 0.1360 0.5449 0.0256 -0.0200 0.0639 0.4022 -0.0585 0.0000 0.0000 -0.0000 0.0000 -0.4054 0.1665 -0.0000 -0.0000 -0.0000 0.0000 -0.3386 -0.0934 0.0703 0.0540 307. (0.00012) RY*( 7) O 19 s( 5.44%)p 5.48( 29.80%)d11.92( 64.76%) -0.0000 0.0214 -0.0565 0.2248 0.0126 -0.0618 -0.3522 -0.1403 -0.3505 0.0050 -0.1079 -0.1249 -0.0196 0.0000 -0.0000 0.0000 -0.0000 0.0631 -0.0332 -0.0000 -0.0000 -0.0000 0.0000 -0.7825 0.0213 0.1685 0.0372 308. (0.00005) RY*( 8) O 19 s( 0.00%)p 1.00( 80.85%)d 0.24( 19.15%) 309. (0.00005) RY*( 9) O 19 s( 2.09%)p43.53( 90.85%)d 3.39( 7.06%) 310. (0.00003) RY*(10) O 19 s( 33.45%)p 1.63( 54.51%)d 0.36( 12.04%) 311. (0.00003) RY*(11) O 19 s( 2.22%)p 7.05( 15.66%)d36.96( 82.12%) 312. (0.00000) RY*(12) O 19 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 313. (0.00000) RY*(13) O 19 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 314. (0.00000) RY*(14) O 19 s( 0.05%)p33.47( 1.66%)d99.99( 98.29%) 315. (0.00000) RY*(15) O 19 s( 0.00%)p 1.00( 8.09%)d11.36( 91.91%) 316. (0.00000) RY*(16) O 19 s( 0.00%)p 1.00( 15.03%)d 5.65( 84.97%) 317. (0.00000) RY*(17) O 19 s( 0.10%)p99.99( 97.33%)d26.73( 2.57%) 318. (0.00000) RY*(18) O 19 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 319. (0.00000) RY*(19) O 19 s( 2.26%)p32.39( 73.12%)d10.91( 24.62%) 320. (0.00000) RY*(20) O 19 s( 0.05%)p15.10( 0.68%)d99.99( 99.27%) 321. (0.00001) RY*(21) O 19 s( 82.91%)p 0.11( 8.91%)d 0.10( 8.18%) 322. (0.00000) RY*(22) O 19 s( 0.11%)p13.53( 1.55%)d99.99( 98.34%) 323. (0.00125) RY*( 1) H 20 s( 97.55%)p 0.03( 2.45%) -0.0043 0.9876 0.0149 -0.0413 -0.1454 0.0406 324. (0.00035) RY*( 2) H 20 s( 73.67%)p 0.36( 26.33%) -0.0005 -0.0745 0.8551 -0.2577 -0.3994 -0.1932 325. (0.00007) RY*( 3) H 20 s( 13.33%)p 6.50( 86.67%) 326. (0.00008) RY*( 4) H 20 s( 9.31%)p 9.74( 90.69%) 327. (0.00004) RY*( 5) H 20 s( 6.18%)p15.19( 93.82%) 328. (0.00125) RY*( 1) H 21 s( 97.55%)p 0.03( 2.45%) -0.0043 0.9876 0.0149 -0.0413 -0.1454 -0.0406 329. (0.00035) RY*( 2) H 21 s( 73.67%)p 0.36( 26.33%) -0.0005 -0.0745 0.8551 -0.2577 -0.3994 0.1932 330. (0.00007) RY*( 3) H 21 s( 13.33%)p 6.50( 86.67%) 331. (0.00008) RY*( 4) H 21 s( 9.31%)p 9.74( 90.69%) 332. (0.00004) RY*( 5) H 21 s( 6.18%)p15.19( 93.82%) 333. (0.00733) BD*( 1) C 1 - C 2 ( 49.48%) 0.7034* C 1 s( 30.92%)p 2.23( 68.99%)d 0.00( 0.08%) 0.0000 -0.5551 0.0322 0.0011 -0.0003 0.5161 0.0002 -0.0065 0.0027 0.6506 -0.0083 -0.0120 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0258 0.0017 -0.0000 -0.0000 0.0000 -0.0000 0.0007 0.0003 0.0128 -0.0008 ( 50.52%) -0.7108* C 2 s( 29.10%)p 2.43( 70.79%)d 0.00( 0.12%) -0.0003 -0.5389 0.0235 -0.0012 0.0001 -0.5136 0.0119 -0.0089 0.0000 -0.6661 0.0109 -0.0104 0.0018 0.0000 0.0000 -0.0000 0.0000 -0.0273 0.0024 -0.0000 -0.0000 0.0000 -0.0000 0.0089 -0.0013 0.0183 -0.0031 334. (0.03286) BD*( 1) C 1 - O 6 ( 69.65%) 0.8346* C 1 s( 19.58%)p 4.10( 80.24%)d 0.01( 0.18%) 0.0001 0.4415 -0.0299 0.0007 -0.0011 -0.4784 0.0307 -0.0072 0.0008 0.7565 -0.0156 -0.0085 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0289 -0.0132 -0.0000 -0.0000 0.0000 -0.0000 -0.0182 0.0017 -0.0215 -0.0045 ( 30.35%) -0.5509* O 6 s( 28.57%)p 2.49( 71.26%)d 0.01( 0.17%) -0.0001 0.5342 -0.0182 0.0013 -0.0000 0.4774 0.0062 -0.0067 -0.0025 -0.6959 0.0146 0.0093 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0316 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0003 -0.0243 0.0007 335. (0.02080) BD*( 1) C 1 - H 20 ( 40.30%) 0.6348* C 1 s( 24.87%)p 3.02( 75.01%)d 0.00( 0.12%) 0.0000 -0.4983 -0.0218 -0.0003 -0.0001 -0.4999 0.0014 -0.0024 0.0013 -0.0273 -0.0011 0.0057 0.0014 0.7065 0.0150 0.0068 0.0017 -0.0059 0.0020 0.0248 0.0007 0.0000 0.0019 -0.0102 -0.0001 -0.0208 0.0015 ( 59.70%) -0.7727* H 20 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0033 0.0004 0.0134 0.0001 -0.0126 336. (0.02080) BD*( 1) C 1 - H 21 ( 40.30%) 0.6348* C 1 s( 24.87%)p 3.02( 75.01%)d 0.00( 0.12%) 0.0000 -0.4983 -0.0218 -0.0003 -0.0001 -0.4999 0.0014 -0.0024 0.0013 -0.0273 -0.0011 0.0057 0.0014 -0.7065 -0.0150 -0.0068 -0.0017 -0.0059 0.0020 -0.0248 -0.0007 -0.0000 -0.0019 -0.0102 -0.0001 -0.0208 0.0015 ( 59.70%) -0.7727* H 21 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0033 0.0004 0.0134 0.0001 0.0126 337. (0.00428) BD*( 1) C 2 - H 3 ( 39.83%) 0.6311* C 2 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.10%) -0.0001 0.4819 0.0078 0.0002 0.0004 0.4610 0.0137 -0.0021 0.0008 -0.7443 0.0044 0.0052 0.0013 -0.0000 -0.0000 0.0000 -0.0000 -0.0243 -0.0020 0.0000 0.0000 -0.0000 0.0000 -0.0059 -0.0025 -0.0176 0.0015 ( 60.17%) -0.7757* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0002 -0.0072 0.0149 -0.0000 338. (0.00842) BD*( 1) C 2 - H 4 ( 39.73%) 0.6303* C 2 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) -0.0000 0.4884 0.0067 -0.0004 -0.0001 -0.5108 0.0032 0.0013 0.0003 -0.0004 0.0095 0.0027 -0.0012 0.7066 0.0093 -0.0020 0.0017 -0.0005 -0.0014 -0.0250 -0.0012 0.0028 -0.0016 0.0065 0.0018 0.0160 0.0009 ( 60.27%) -0.7763* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0000 0.0099 0.0009 -0.0125 339. (0.00842) BD*( 1) C 2 - H 5 ( 39.73%) 0.6303* C 2 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) -0.0000 0.4884 0.0067 -0.0004 -0.0001 -0.5108 0.0032 0.0013 0.0003 -0.0004 0.0095 0.0027 -0.0012 -0.7066 -0.0093 0.0020 -0.0017 -0.0005 -0.0014 0.0250 0.0012 -0.0028 0.0016 0.0065 0.0018 0.0160 0.0009 ( 60.27%) -0.7763* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0000 0.0099 0.0009 0.0125 340. (0.09873) BD*( 1) O 6 - C 7 ( 31.10%) 0.5577* O 6 s( 32.55%)p 2.06( 67.20%)d 0.01( 0.25%) 0.0001 -0.5705 0.0057 -0.0008 0.0003 -0.4034 0.0019 0.0012 0.0027 -0.7136 0.0074 0.0030 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0417 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0076 0.0005 0.0256 0.0008 ( 68.90%) -0.8301* C 7 s( 27.39%)p 2.65( 72.49%)d 0.00( 0.12%) 0.0001 -0.5234 0.0001 0.0012 0.0016 0.3505 -0.0267 -0.0032 0.0069 0.7752 -0.0173 -0.0046 0.0055 -0.0000 -0.0000 -0.0000 0.0000 -0.0264 0.0069 -0.0000 -0.0000 -0.0000 0.0000 0.0142 -0.0067 0.0137 -0.0067 341. (0.06518) BD*( 1) C 7 - C 8 ( 51.55%) 0.7180* C 7 s( 38.67%)p 1.59( 61.29%)d 0.00( 0.04%) 0.0001 -0.6215 -0.0181 -0.0028 -0.0019 0.4647 0.0122 -0.0062 0.0013 -0.6293 -0.0249 0.0086 -0.0011 -0.0000 -0.0000 -0.0000 0.0000 0.0185 -0.0056 -0.0000 -0.0000 -0.0000 0.0000 0.0019 -0.0016 0.0000 -0.0080 ( 48.45%) -0.6961* C 8 s( 29.37%)p 2.40( 70.55%)d 0.00( 0.08%) -0.0000 -0.5419 -0.0083 -0.0000 -0.0002 -0.4957 -0.0090 0.0034 0.0015 0.6779 0.0115 -0.0043 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0190 0.0121 -0.0000 -0.0000 -0.0000 0.0000 0.0099 0.0023 0.0145 0.0025 342. (0.01843) BD*( 1) C 7 - O 19 ( 65.04%) 0.8065* C 7 s( 33.86%)p 1.95( 66.05%)d 0.00( 0.09%) 0.0001 0.5813 -0.0266 -0.0025 -0.0025 0.8101 -0.0599 -0.0094 0.0001 0.0239 -0.0006 -0.0014 -0.0005 0.0000 0.0000 0.0000 -0.0000 0.0015 -0.0013 0.0000 0.0000 0.0000 -0.0000 0.0243 -0.0092 -0.0136 0.0054 ( 34.96%) -0.5913* O 19 s( 41.25%)p 1.41( 58.23%)d 0.01( 0.52%) 0.0000 0.6422 -0.0070 -0.0068 -0.0000 -0.7616 0.0143 -0.0035 0.0026 -0.0446 0.0015 0.0012 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0101 0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0617 0.0043 -0.0356 -0.0024 343. (0.25598) BD*( 2) C 7 - O 19 ( 70.35%) 0.8387* C 7 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9985 0.0228 0.0252 -0.0153 -0.0000 -0.0000 0.0401 0.0027 0.0013 -0.0018 0.0000 -0.0000 -0.0000 -0.0000 ( 29.65%) -0.5445* O 19 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9980 -0.0085 0.0049 -0.0015 0.0000 -0.0000 -0.0620 -0.0008 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0000 344. (0.02159) BD*( 1) C 8 - C 9 ( 48.70%) 0.6979* C 8 s( 34.92%)p 1.86( 65.00%)d 0.00( 0.08%) 0.0001 -0.5909 0.0060 0.0005 0.0001 -0.3482 0.0195 0.0019 0.0006 -0.7269 0.0011 0.0052 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0057 -0.0114 -0.0000 -0.0000 -0.0000 0.0000 0.0049 0.0098 0.0220 0.0010 ( 51.30%) -0.7162* C 9 s( 34.92%)p 1.86( 64.96%)d 0.00( 0.12%) -0.0001 -0.5909 0.0059 0.0004 -0.0015 0.3129 0.0198 -0.0068 0.0023 0.7421 -0.0173 -0.0121 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0163 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0077 0.0078 0.0269 -0.0043 345. (0.02286) BD*( 1) C 8 - C 13 ( 48.75%) 0.6982* C 8 s( 35.60%)p 1.81( 64.33%)d 0.00( 0.08%) 0.0000 -0.5966 0.0074 -0.0001 0.0001 0.7949 -0.0056 -0.0052 0.0018 0.1046 -0.0200 0.0012 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0031 -0.0000 -0.0000 -0.0000 0.0000 -0.0094 -0.0141 0.0216 0.0011 ( 51.25%) -0.7159* C 13 s( 35.09%)p 1.85( 64.80%)d 0.00( 0.11%) -0.0001 -0.5923 0.0062 -0.0002 -0.0013 -0.8032 0.0098 0.0122 -0.0027 -0.0457 -0.0249 0.0030 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.0109 0.0261 -0.0038 346. (0.36814) BD*( 2) C 8 - C 13 ( 46.51%) 0.6820* C 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 -0.0029 -0.0111 -0.0019 -0.0000 -0.0000 0.0039 0.0097 0.0049 -0.0038 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.49%) -0.7314* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0097 -0.0173 -0.0029 0.0000 0.0000 -0.0136 -0.0057 -0.0118 -0.0009 0.0000 0.0000 0.0000 -0.0000 347. (0.01516) BD*( 1) C 9 - C 10 ( 49.86%) 0.7061* C 9 s( 36.06%)p 1.77( 63.83%)d 0.00( 0.10%) -0.0000 -0.6002 0.0185 0.0003 0.0002 0.4413 0.0248 -0.0097 0.0011 -0.6645 0.0364 0.0059 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0181 0.0098 0.0000 0.0000 0.0000 0.0000 0.0004 0.0048 0.0241 -0.0033 ( 50.14%) -0.7081* C 10 s( 35.74%)p 1.79( 64.14%)d 0.00( 0.11%) -0.0001 -0.5978 0.0103 0.0005 -0.0005 -0.4842 0.0436 0.0032 0.0006 0.6363 0.0087 -0.0129 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0150 0.0104 0.0000 0.0000 -0.0000 -0.0000 0.0109 0.0018 0.0257 -0.0045 348. (0.29776) BD*( 2) C 9 - C 10 ( 51.91%) 0.7205* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9996 0.0118 0.0189 0.0020 -0.0000 0.0000 -0.0175 -0.0037 0.0037 0.0057 0.0000 0.0000 -0.0000 0.0000 ( 48.09%) -0.6935* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9995 0.0194 0.0170 0.0032 0.0000 -0.0000 -0.0014 0.0024 -0.0165 -0.0046 0.0000 -0.0000 0.0000 0.0000 349. (0.01421) BD*( 1) C 9 - H 18 ( 38.43%) 0.6200* C 9 s( 28.89%)p 2.46( 71.07%)d 0.00( 0.05%) 0.0004 -0.5371 -0.0193 -0.0005 0.0012 -0.8397 -0.0113 -0.0010 0.0031 -0.0734 -0.0016 -0.0031 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0014 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0158 -0.0096 0.0098 0.0028 ( 61.57%) -0.7846* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0007 0.0209 0.0003 -0.0000 350. (0.01658) BD*( 1) C 10 - C 11 ( 50.00%) 0.7071* C 10 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0000 0.5968 -0.0137 0.0000 -0.0004 -0.7988 0.0232 0.0114 0.0001 -0.0475 -0.0381 0.0058 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0091 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0163 0.0103 -0.0253 0.0045 ( 50.00%) -0.7071* C 11 s( 35.74%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0000 0.5978 -0.0117 -0.0006 0.0003 0.7929 -0.0149 -0.0121 0.0007 0.1030 -0.0425 0.0034 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0034 0.0000 0.0000 0.0000 0.0000 0.0178 0.0100 -0.0259 0.0048 351. (0.01422) BD*( 1) C 10 - H 17 ( 39.51%) 0.6285* C 10 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0004 -0.5335 -0.0200 -0.0003 0.0001 -0.3521 -0.0066 -0.0003 0.0009 -0.7683 -0.0145 -0.0022 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0123 -0.0078 0.0000 0.0000 -0.0000 -0.0000 0.0113 0.0062 0.0071 0.0041 ( 60.49%) -0.7778* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0009 0.0088 0.0185 -0.0000 352. (0.01645) BD*( 1) C 11 - C 12 ( 50.04%) 0.7074* C 11 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0000 0.5978 -0.0120 -0.0006 0.0002 -0.3576 0.0449 0.0007 0.0012 -0.7151 0.0003 0.0127 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0100 0.0089 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0057 -0.0258 0.0047 ( 49.96%) -0.7068* C 12 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) 0.0000 0.5974 -0.0139 -0.0004 -0.0006 0.3076 0.0280 0.0093 0.0018 0.7383 -0.0343 0.0085 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0174 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0074 -0.0080 -0.0251 0.0044 353. (0.32600) BD*( 2) C 11 - C 12 ( 51.10%) 0.7148* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0174 0.0155 0.0025 0.0000 0.0000 0.0043 -0.0023 -0.0162 -0.0057 -0.0000 0.0000 0.0000 0.0000 ( 48.90%) -0.6993* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9996 0.0166 -0.0150 0.0017 -0.0000 0.0000 0.0149 0.0031 0.0062 0.0050 -0.0000 -0.0000 -0.0000 0.0000 354. (0.01391) BD*( 1) C 11 - H 16 ( 39.62%) 0.6294* C 11 s( 28.38%)p 2.52( 71.57%)d 0.00( 0.05%) 0.0004 -0.5324 -0.0196 -0.0010 0.0006 0.4902 0.0098 0.0015 -0.0010 -0.6893 -0.0136 -0.0021 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0159 0.0097 -0.0000 -0.0000 -0.0000 -0.0000 0.0054 0.0034 0.0068 0.0044 ( 60.38%) -0.7771* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0009 -0.0120 0.0169 -0.0000 355. (0.01588) BD*( 1) C 12 - C 13 ( 50.21%) 0.7086* C 12 s( 35.71%)p 1.80( 64.17%)d 0.00( 0.12%) 0.0001 0.5975 -0.0099 -0.0005 0.0007 0.4411 0.0232 0.0106 0.0020 -0.6671 0.0382 -0.0070 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0088 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0052 -0.0265 0.0052 ( 49.79%) -0.7057* C 13 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 0.6003 -0.0171 0.0003 -0.0003 -0.4793 0.0430 0.0019 0.0004 0.6376 0.0101 -0.0104 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0136 -0.0107 -0.0000 -0.0000 -0.0000 -0.0000 -0.0096 -0.0028 -0.0243 0.0035 356. (0.01413) BD*( 1) C 12 - H 15 ( 39.55%) 0.6289* C 12 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) -0.0004 0.5331 0.0198 0.0006 -0.0001 -0.8416 -0.0158 0.0020 0.0021 -0.0799 -0.0017 -0.0005 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0033 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0164 0.0098 -0.0069 -0.0042 ( 60.45%) -0.7775* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 0.0203 0.0023 -0.0000 357. (0.01390) BD*( 1) C 13 - H 14 ( 38.78%) 0.6228* C 13 s( 28.72%)p 2.48( 71.23%)d 0.00( 0.05%) -0.0004 0.5356 0.0186 -0.0007 -0.0009 -0.3511 -0.0061 -0.0028 -0.0018 -0.7674 -0.0088 0.0024 0.0044 -0.0000 -0.0000 -0.0000 -0.0000 0.0105 0.0076 -0.0000 -0.0000 -0.0000 -0.0000 -0.0136 -0.0051 -0.0113 -0.0019 ( 61.22%) -0.7824* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0005 0.0074 0.0185 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 232.0 90.0 230.9 1.1 -- -- -- 2. BD ( 1) C 1 - O 6 90.0 124.3 90.0 121.7 2.6 -- -- -- 3. BD ( 1) C 1 - H 20 143.9 1.7 145.6 2.4 1.8 -- -- -- 4. BD ( 1) C 1 - H 21 36.1 1.7 34.4 2.4 1.8 -- -- -- 8. BD ( 1) O 6 - C 7 90.0 60.3 -- -- -- 90.0 246.7 6.3 9. BD ( 1) C 7 - C 8 90.0 127.7 90.0 126.1 1.5 90.0 306.2 1.5 10. BD ( 1) C 7 - O 19 90.0 3.5 90.0 1.7 1.8 -- -- -- 11. BD ( 2) C 7 - O 19 90.0 3.5 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 2) C 8 - C 13 90.0 185.3 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 2) C 9 - C 10 90.0 125.4 0.0 0.0 90.0 0.0 0.0 90.0 17. BD ( 1) C 9 - H 18 90.0 4.3 90.0 5.4 1.1 -- -- -- 20. BD ( 1) C 11 - C 12 90.0 245.4 -- -- -- 90.0 64.0 1.4 21. BD ( 2) C 11 - C 12 90.0 245.4 0.0 0.0 90.0 0.0 0.0 90.0 23. BD ( 1) C 12 - C 13 90.0 305.3 90.0 306.8 1.6 90.0 124.2 1.0 37. LP ( 1) O 6 -- -- 90.0 185.2 -- -- -- -- 38. LP ( 2) O 6 -- -- 0.0 0.0 -- -- -- -- 39. LP ( 1) O 19 -- -- 90.0 3.0 -- -- -- -- 40. LP ( 2) O 19 -- -- 90.0 93.2 -- -- -- -- 343. BD*( 2) C 7 - O 19 90.0 3.5 0.0 0.0 90.0 0.0 0.0 90.0 346. BD*( 2) C 8 - C 13 90.0 185.3 0.0 0.0 90.0 0.0 0.0 90.0 348. BD*( 2) C 9 - C 10 90.0 125.4 0.0 0.0 90.0 0.0 0.0 90.0 353. BD*( 2) C 11 - C 12 90.0 245.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /100. RY*( 1) O 6 1.73 1.44 0.045 1. BD ( 1) C 1 - C 2 /340. BD*( 1) O 6 - C 7 2.10 1.00 0.042 2. BD ( 1) C 1 - O 6 /122. RY*( 1) C 7 1.13 2.05 0.043 2. BD ( 1) C 1 - O 6 /337. BD*( 1) C 2 - H 3 1.12 1.20 0.033 2. BD ( 1) C 1 - O 6 /341. BD*( 1) C 7 - C 8 2.42 1.23 0.049 3. BD ( 1) C 1 - H 20 /101. RY*( 2) O 6 0.63 1.35 0.026 3. BD ( 1) C 1 - H 20 /334. BD*( 1) C 1 - O 6 0.67 0.77 0.020 3. BD ( 1) C 1 - H 20 /338. BD*( 1) C 2 - H 4 2.63 0.91 0.044 4. BD ( 1) C 1 - H 21 /101. RY*( 2) O 6 0.63 1.35 0.026 4. BD ( 1) C 1 - H 21 /334. BD*( 1) C 1 - O 6 0.67 0.77 0.020 4. BD ( 1) C 1 - H 21 /339. BD*( 1) C 2 - H 5 2.63 0.91 0.044 5. BD ( 1) C 2 - H 3 /334. BD*( 1) C 1 - O 6 4.29 0.76 0.051 6. BD ( 1) C 2 - H 4 /334. BD*( 1) C 1 - O 6 0.65 0.76 0.020 6. BD ( 1) C 2 - H 4 /335. BD*( 1) C 1 - H 20 2.48 0.89 0.042 7. BD ( 1) C 2 - H 5 /334. BD*( 1) C 1 - O 6 0.65 0.76 0.020 7. BD ( 1) C 2 - H 5 /336. BD*( 1) C 1 - H 21 2.48 0.89 0.042 8. BD ( 1) O 6 - C 7 / 42. RY*( 2) C 1 0.60 1.98 0.031 8. BD ( 1) O 6 - C 7 / 63. RY*( 1) C 2 0.55 1.74 0.028 8. BD ( 1) O 6 - C 7 /145. RY*( 2) C 8 1.45 2.25 0.051 8. BD ( 1) O 6 - C 7 /333. BD*( 1) C 1 - C 2 0.85 1.30 0.030 8. BD ( 1) O 6 - C 7 /342. BD*( 1) C 7 - O 19 0.56 1.53 0.026 8. BD ( 1) O 6 - C 7 /344. BD*( 1) C 8 - C 9 1.46 1.48 0.042 9. BD ( 1) C 7 - C 8 / 41. RY*( 1) C 1 0.53 1.72 0.027 9. BD ( 1) C 7 - C 8 /166. RY*( 1) C 9 1.49 1.99 0.049 9. BD ( 1) C 7 - C 8 /254. RY*( 1) C 13 1.43 1.97 0.048 9. BD ( 1) C 7 - C 8 /301. RY*( 1) O 19 1.01 1.77 0.038 9. BD ( 1) C 7 - C 8 /334. BD*( 1) C 1 - O 6 3.44 0.91 0.050 9. BD ( 1) C 7 - C 8 /342. BD*( 1) C 7 - O 19 1.81 1.27 0.043 9. BD ( 1) C 7 - C 8 /344. BD*( 1) C 8 - C 9 1.48 1.23 0.038 9. BD ( 1) C 7 - C 8 /345. BD*( 1) C 8 - C 13 2.02 1.23 0.044 9. BD ( 1) C 7 - C 8 /347. BD*( 1) C 9 - C 10 2.49 1.24 0.050 9. BD ( 1) C 7 - C 8 /355. BD*( 1) C 12 - C 13 2.06 1.24 0.045 10. BD ( 1) C 7 - O 19 /122. RY*( 1) C 7 1.63 2.32 0.055 10. BD ( 1) C 7 - O 19 /145. RY*( 2) C 8 1.25 2.41 0.049 10. BD ( 1) C 7 - O 19 /341. BD*( 1) C 7 - C 8 2.07 1.50 0.051 10. BD ( 1) C 7 - O 19 /345. BD*( 1) C 8 - C 13 1.11 1.65 0.038 11. BD ( 2) C 7 - O 19 /101. RY*( 2) O 6 0.51 1.21 0.022 11. BD ( 2) C 7 - O 19 /343. BD*( 2) C 7 - O 19 0.71 0.39 0.016 11. BD ( 2) C 7 - O 19 /346. BD*( 2) C 8 - C 13 4.07 0.41 0.040 12. BD ( 1) C 8 - C 9 /122. RY*( 1) C 7 1.80 1.93 0.053 12. BD ( 1) C 8 - C 9 /188. RY*( 1) C 10 1.46 1.96 0.048 12. BD ( 1) C 8 - C 9 /189. RY*( 2) C 10 1.42 2.03 0.048 12. BD ( 1) C 8 - C 9 /254. RY*( 1) C 13 1.01 2.00 0.040 12. BD ( 1) C 8 - C 9 /255. RY*( 2) C 13 0.54 1.90 0.029 12. BD ( 1) C 8 - C 9 /340. BD*( 1) O 6 - C 7 1.85 1.06 0.040 12. BD ( 1) C 8 - C 9 /341. BD*( 1) C 7 - C 8 1.50 1.12 0.037 12. BD ( 1) C 8 - C 9 /345. BD*( 1) C 8 - C 13 4.21 1.26 0.065 12. BD ( 1) C 8 - C 9 /347. BD*( 1) C 9 - C 10 2.69 1.27 0.052 12. BD ( 1) C 8 - C 9 /349. BD*( 1) C 9 - H 18 1.04 1.14 0.031 12. BD ( 1) C 8 - C 9 /351. BD*( 1) C 10 - H 17 2.40 1.13 0.047 12. BD ( 1) C 8 - C 9 /357. BD*( 1) C 13 - H 14 2.48 1.14 0.048 13. BD ( 1) C 8 - C 13 /122. RY*( 1) C 7 0.53 1.94 0.029 13. BD ( 1) C 8 - C 13 /166. RY*( 1) C 9 1.00 2.03 0.040 13. BD ( 1) C 8 - C 13 /232. RY*( 1) C 12 1.55 1.95 0.049 13. BD ( 1) C 8 - C 13 /233. RY*( 2) C 12 1.40 2.01 0.048 13. BD ( 1) C 8 - C 13 /341. BD*( 1) C 7 - C 8 1.38 1.12 0.036 13. BD ( 1) C 8 - C 13 /342. BD*( 1) C 7 - O 19 1.87 1.31 0.044 13. BD ( 1) C 8 - C 13 /344. BD*( 1) C 8 - C 9 4.24 1.27 0.065 13. BD ( 1) C 8 - C 13 /349. BD*( 1) C 9 - H 18 2.25 1.15 0.045 13. BD ( 1) C 8 - C 13 /355. BD*( 1) C 12 - C 13 2.77 1.27 0.053 13. BD ( 1) C 8 - C 13 /356. BD*( 1) C 12 - H 15 2.34 1.13 0.046 13. BD ( 1) C 8 - C 13 /357. BD*( 1) C 13 - H 14 1.07 1.14 0.031 14. BD ( 2) C 8 - C 13 /126. RY*( 5) C 7 0.68 2.04 0.037 14. BD ( 2) C 8 - C 13 /168. RY*( 3) C 9 1.43 0.73 0.032 14. BD ( 2) C 8 - C 13 /234. RY*( 3) C 12 0.80 0.73 0.024 14. BD ( 2) C 8 - C 13 /343. BD*( 2) C 7 - O 19 21.91 0.26 0.069 14. BD ( 2) C 8 - C 13 /348. BD*( 2) C 9 - C 10 20.68 0.29 0.070 14. BD ( 2) C 8 - C 13 /353. BD*( 2) C 11 - C 12 18.62 0.28 0.065 15. BD ( 1) C 9 - C 10 /144. RY*( 1) C 8 1.32 2.14 0.048 15. BD ( 1) C 9 - C 10 /145. RY*( 2) C 8 1.03 2.03 0.041 15. BD ( 1) C 9 - C 10 /210. RY*( 1) C 11 1.27 1.96 0.045 15. BD ( 1) C 9 - C 10 /211. RY*( 2) C 11 1.30 2.03 0.046 15. BD ( 1) C 9 - C 10 /341. BD*( 1) C 7 - C 8 2.80 1.12 0.051 15. BD ( 1) C 9 - C 10 /344. BD*( 1) C 8 - C 9 3.12 1.27 0.056 15. BD ( 1) C 9 - C 10 /349. BD*( 1) C 9 - H 18 1.10 1.15 0.032 15. BD ( 1) C 9 - C 10 /350. BD*( 1) C 10 - C 11 2.76 1.27 0.053 15. BD ( 1) C 9 - C 10 /351. BD*( 1) C 10 - H 17 0.98 1.14 0.030 15. BD ( 1) C 9 - C 10 /354. BD*( 1) C 11 - H 16 2.44 1.13 0.047 16. BD ( 2) C 9 - C 10 /147. RY*( 4) C 8 0.61 0.92 0.023 16. BD ( 2) C 9 - C 10 /213. RY*( 4) C 11 1.02 0.72 0.027 16. BD ( 2) C 9 - C 10 /346. BD*( 2) C 8 - C 13 19.31 0.28 0.066 16. BD ( 2) C 9 - C 10 /353. BD*( 2) C 11 - C 12 21.80 0.28 0.070 17. BD ( 1) C 9 - H 18 /144. RY*( 1) C 8 1.53 1.95 0.049 17. BD ( 1) C 9 - H 18 /146. RY*( 3) C 8 0.63 2.15 0.033 17. BD ( 1) C 9 - H 18 /188. RY*( 1) C 10 1.27 1.78 0.043 17. BD ( 1) C 9 - H 18 /344. BD*( 1) C 8 - C 9 0.73 1.08 0.025 17. BD ( 1) C 9 - H 18 /345. BD*( 1) C 8 - C 13 4.51 1.08 0.062 17. BD ( 1) C 9 - H 18 /347. BD*( 1) C 9 - C 10 0.72 1.09 0.025 17. BD ( 1) C 9 - H 18 /350. BD*( 1) C 10 - C 11 3.79 1.08 0.057 17. BD ( 1) C 9 - H 18 /351. BD*( 1) C 10 - H 17 0.55 0.95 0.020 18. BD ( 1) C 10 - C 11 /166. RY*( 1) C 9 0.98 2.03 0.040 18. BD ( 1) C 10 - C 11 /167. RY*( 2) C 9 1.91 1.80 0.053 18. BD ( 1) C 10 - C 11 /232. RY*( 1) C 12 1.25 1.95 0.044 18. BD ( 1) C 10 - C 11 /233. RY*( 2) C 12 1.37 2.01 0.047 18. BD ( 1) C 10 - C 11 /347. BD*( 1) C 9 - C 10 2.78 1.28 0.053 18. BD ( 1) C 10 - C 11 /349. BD*( 1) C 9 - H 18 2.55 1.15 0.048 18. BD ( 1) C 10 - C 11 /351. BD*( 1) C 10 - H 17 0.97 1.14 0.030 18. BD ( 1) C 10 - C 11 /352. BD*( 1) C 11 - C 12 2.66 1.27 0.052 18. BD ( 1) C 10 - C 11 /354. BD*( 1) C 11 - H 16 0.93 1.13 0.029 18. BD ( 1) C 10 - C 11 /356. BD*( 1) C 12 - H 15 2.49 1.13 0.048 19. BD ( 1) C 10 - H 17 /166. RY*( 1) C 9 1.53 1.85 0.048 19. BD ( 1) C 10 - H 17 /170. RY*( 5) C 9 0.61 2.84 0.037 19. BD ( 1) C 10 - H 17 /210. RY*( 1) C 11 1.43 1.78 0.045 19. BD ( 1) C 10 - H 17 /344. BD*( 1) C 8 - C 9 3.80 1.08 0.057 19. BD ( 1) C 10 - H 17 /347. BD*( 1) C 9 - C 10 0.63 1.09 0.024 19. BD ( 1) C 10 - H 17 /350. BD*( 1) C 10 - C 11 0.58 1.09 0.022 19. BD ( 1) C 10 - H 17 /352. BD*( 1) C 11 - C 12 3.78 1.09 0.057 20. BD ( 1) C 11 - C 12 /188. RY*( 1) C 10 1.32 1.97 0.046 20. BD ( 1) C 11 - C 12 /189. RY*( 2) C 10 1.33 2.03 0.047 20. BD ( 1) C 11 - C 12 /254. RY*( 1) C 13 1.09 2.01 0.042 20. BD ( 1) C 11 - C 12 /255. RY*( 2) C 13 1.70 1.91 0.051 20. BD ( 1) C 11 - C 12 /350. BD*( 1) C 10 - C 11 2.66 1.27 0.052 20. BD ( 1) C 11 - C 12 /351. BD*( 1) C 10 - H 17 2.48 1.14 0.047 20. BD ( 1) C 11 - C 12 /354. BD*( 1) C 11 - H 16 0.93 1.13 0.029 20. BD ( 1) C 11 - C 12 /355. BD*( 1) C 12 - C 13 2.77 1.28 0.053 20. BD ( 1) C 11 - C 12 /356. BD*( 1) C 12 - H 15 0.98 1.13 0.030 20. BD ( 1) C 11 - C 12 /357. BD*( 1) C 13 - H 14 2.53 1.15 0.048 21. BD ( 2) C 11 - C 12 /190. RY*( 3) C 10 1.48 0.71 0.032 21. BD ( 2) C 11 - C 12 /256. RY*( 3) C 13 0.86 0.78 0.026 21. BD ( 2) C 11 - C 12 /346. BD*( 2) C 8 - C 13 22.27 0.28 0.071 21. BD ( 2) C 11 - C 12 /348. BD*( 2) C 9 - C 10 18.17 0.29 0.065 22. BD ( 1) C 11 - H 16 /188. RY*( 1) C 10 1.52 1.79 0.047 22. BD ( 1) C 11 - H 16 /232. RY*( 1) C 12 1.55 1.77 0.047 22. BD ( 1) C 11 - H 16 /347. BD*( 1) C 9 - C 10 3.76 1.10 0.057 22. BD ( 1) C 11 - H 16 /350. BD*( 1) C 10 - C 11 0.55 1.09 0.022 22. BD ( 1) C 11 - H 16 /352. BD*( 1) C 11 - C 12 0.55 1.09 0.022 22. BD ( 1) C 11 - H 16 /355. BD*( 1) C 12 - C 13 3.82 1.09 0.058 23. BD ( 1) C 12 - C 13 /144. RY*( 1) C 8 1.37 2.14 0.048 23. BD ( 1) C 12 - C 13 /145. RY*( 2) C 8 0.93 2.03 0.039 23. BD ( 1) C 12 - C 13 /210. RY*( 1) C 11 1.26 1.96 0.045 23. BD ( 1) C 12 - C 13 /211. RY*( 2) C 11 1.25 2.03 0.045 23. BD ( 1) C 12 - C 13 /341. BD*( 1) C 7 - C 8 3.31 1.13 0.055 23. BD ( 1) C 12 - C 13 /345. BD*( 1) C 8 - C 13 3.18 1.27 0.057 23. BD ( 1) C 12 - C 13 /352. BD*( 1) C 11 - C 12 2.77 1.27 0.053 23. BD ( 1) C 12 - C 13 /354. BD*( 1) C 11 - H 16 2.43 1.14 0.047 23. BD ( 1) C 12 - C 13 /356. BD*( 1) C 12 - H 15 0.97 1.14 0.030 23. BD ( 1) C 12 - C 13 /357. BD*( 1) C 13 - H 14 1.08 1.15 0.031 24. BD ( 1) C 12 - H 15 /210. RY*( 1) C 11 1.44 1.78 0.045 24. BD ( 1) C 12 - H 15 /254. RY*( 1) C 13 1.53 1.83 0.047 24. BD ( 1) C 12 - H 15 /258. RY*( 5) C 13 0.66 2.53 0.037 24. BD ( 1) C 12 - H 15 /345. BD*( 1) C 8 - C 13 3.81 1.08 0.057 24. BD ( 1) C 12 - H 15 /350. BD*( 1) C 10 - C 11 3.78 1.09 0.057 24. BD ( 1) C 12 - H 15 /352. BD*( 1) C 11 - C 12 0.60 1.09 0.023 24. BD ( 1) C 12 - H 15 /355. BD*( 1) C 12 - C 13 0.61 1.09 0.023 25. BD ( 1) C 13 - H 14 /144. RY*( 1) C 8 1.57 1.96 0.050 25. BD ( 1) C 13 - H 14 /149. RY*( 6) C 8 0.57 3.29 0.039 25. BD ( 1) C 13 - H 14 /232. RY*( 1) C 12 1.13 1.77 0.040 25. BD ( 1) C 13 - H 14 /344. BD*( 1) C 8 - C 9 4.37 1.08 0.061 25. BD ( 1) C 13 - H 14 /345. BD*( 1) C 8 - C 13 0.70 1.08 0.025 25. BD ( 1) C 13 - H 14 /352. BD*( 1) C 11 - C 12 3.76 1.09 0.057 25. BD ( 1) C 13 - H 14 /355. BD*( 1) C 12 - C 13 0.73 1.09 0.025 25. BD ( 1) C 13 - H 14 /356. BD*( 1) C 12 - H 15 0.54 0.95 0.020 26. CR ( 1) C 1 / 66. RY*( 4) C 2 0.64 10.92 0.075 26. CR ( 1) C 1 /334. BD*( 1) C 1 - O 6 1.54 10.35 0.114 26. CR ( 1) C 1 /340. BD*( 1) O 6 - C 7 0.78 10.46 0.082 27. CR ( 1) C 2 / 42. RY*( 2) C 1 0.88 11.09 0.088 28. CR ( 1) O 6 / 41. RY*( 1) C 1 0.50 20.02 0.089 28. CR ( 1) O 6 / 42. RY*( 2) C 1 0.56 20.03 0.095 28. CR ( 1) O 6 /122. RY*( 1) C 7 1.40 20.20 0.151 28. CR ( 1) O 6 /123. RY*( 2) C 7 1.35 20.61 0.149 29. CR ( 1) C 7 /144. RY*( 1) C 8 1.01 11.62 0.097 29. CR ( 1) C 7 /334. BD*( 1) C 1 - O 6 1.13 10.43 0.098 29. CR ( 1) C 7 /345. BD*( 1) C 8 - C 13 0.67 10.74 0.076 30. CR ( 1) C 8 /123. RY*( 2) C 7 0.81 11.69 0.087 30. CR ( 1) C 8 /127. RY*( 6) C 7 0.80 11.41 0.085 30. CR ( 1) C 8 /167. RY*( 2) C 9 1.33 11.14 0.109 30. CR ( 1) C 8 /255. RY*( 2) C 13 1.24 11.25 0.105 30. CR ( 1) C 8 /342. BD*( 1) C 7 - O 19 0.61 10.66 0.072 30. CR ( 1) C 8 /344. BD*( 1) C 8 - C 9 0.53 10.61 0.067 30. CR ( 1) C 8 /347. BD*( 1) C 9 - C 10 0.66 10.62 0.075 30. CR ( 1) C 8 /355. BD*( 1) C 12 - C 13 0.65 10.62 0.074 31. CR ( 1) C 9 /144. RY*( 1) C 8 0.50 11.47 0.068 31. CR ( 1) C 9 /145. RY*( 2) C 8 1.54 11.36 0.118 31. CR ( 1) C 9 /189. RY*( 2) C 10 1.54 11.36 0.118 31. CR ( 1) C 9 /341. BD*( 1) C 7 - C 8 0.59 10.45 0.071 31. CR ( 1) C 9 /345. BD*( 1) C 8 - C 13 0.89 10.60 0.087 31. CR ( 1) C 9 /350. BD*( 1) C 10 - C 11 0.74 10.60 0.079 32. CR ( 1) C 10 /167. RY*( 2) C 9 1.43 11.13 0.113 32. CR ( 1) C 10 /211. RY*( 2) C 11 1.49 11.36 0.116 32. CR ( 1) C 10 /344. BD*( 1) C 8 - C 9 0.73 10.60 0.079 32. CR ( 1) C 10 /352. BD*( 1) C 11 - C 12 0.70 10.60 0.077 33. CR ( 1) C 11 /189. RY*( 2) C 10 1.49 11.37 0.116 33. CR ( 1) C 11 /233. RY*( 2) C 12 1.47 11.34 0.115 33. CR ( 1) C 11 /347. BD*( 1) C 9 - C 10 0.70 10.61 0.077 33. CR ( 1) C 11 /355. BD*( 1) C 12 - C 13 0.71 10.61 0.078 34. CR ( 1) C 12 /211. RY*( 2) C 11 1.49 11.36 0.116 34. CR ( 1) C 12 /255. RY*( 2) C 13 1.59 11.24 0.120 34. CR ( 1) C 12 /345. BD*( 1) C 8 - C 13 0.75 10.60 0.080 34. CR ( 1) C 12 /350. BD*( 1) C 10 - C 11 0.70 10.60 0.077 35. CR ( 1) C 13 /145. RY*( 2) C 8 1.72 11.36 0.125 35. CR ( 1) C 13 /233. RY*( 2) C 12 1.59 11.34 0.120 35. CR ( 1) C 13 /276. RY*( 1) H 14 0.58 11.73 0.074 35. CR ( 1) C 13 /341. BD*( 1) C 7 - C 8 0.72 10.46 0.079 35. CR ( 1) C 13 /344. BD*( 1) C 8 - C 9 0.84 10.60 0.085 35. CR ( 1) C 13 /352. BD*( 1) C 11 - C 12 0.74 10.60 0.079 36. CR ( 1) O 19 /122. RY*( 1) C 7 6.09 20.08 0.314 36. CR ( 1) O 19 /341. BD*( 1) C 7 - C 8 0.82 19.26 0.114 37. LP ( 1) O 6 / 41. RY*( 1) C 1 1.16 1.63 0.039 37. LP ( 1) O 6 / 42. RY*( 2) C 1 0.83 1.63 0.033 37. LP ( 1) O 6 /122. RY*( 1) C 7 2.71 1.81 0.063 37. LP ( 1) O 6 /123. RY*( 2) C 7 1.38 2.21 0.050 37. LP ( 1) O 6 /333. BD*( 1) C 1 - C 2 0.94 0.96 0.027 37. LP ( 1) O 6 /335. BD*( 1) C 1 - H 20 0.50 0.96 0.020 37. LP ( 1) O 6 /336. BD*( 1) C 1 - H 21 0.50 0.96 0.020 37. LP ( 1) O 6 /337. BD*( 1) C 2 - H 3 0.68 0.96 0.023 37. LP ( 1) O 6 /341. BD*( 1) C 7 - C 8 0.69 0.99 0.024 37. LP ( 1) O 6 /342. BD*( 1) C 7 - O 19 7.56 1.18 0.085 38. LP ( 2) O 6 / 43. RY*( 3) C 1 0.61 1.36 0.027 38. LP ( 2) O 6 / 46. RY*( 6) C 1 0.57 1.83 0.030 38. LP ( 2) O 6 /124. RY*( 3) C 7 1.36 2.78 0.058 38. LP ( 2) O 6 /130. RY*( 9) C 7 0.53 1.14 0.023 38. LP ( 2) O 6 /335. BD*( 1) C 1 - H 20 4.48 0.72 0.053 38. LP ( 2) O 6 /336. BD*( 1) C 1 - H 21 4.48 0.72 0.053 38. LP ( 2) O 6 /343. BD*( 2) C 7 - O 19 48.05 0.33 0.115 39. LP ( 1) O 19 /122. RY*( 1) C 7 15.66 1.93 0.155 39. LP ( 1) O 19 /123. RY*( 2) C 7 0.81 2.34 0.039 39. LP ( 1) O 19 /132. RY*( 11) C 7 0.67 3.53 0.044 39. LP ( 1) O 19 /141. RY*( 20) C 7 0.50 4.90 0.045 39. LP ( 1) O 19 /340. BD*( 1) O 6 - C 7 1.10 1.06 0.031 39. LP ( 1) O 19 /341. BD*( 1) C 7 - C 8 2.29 1.11 0.046 40. LP ( 2) O 19 /123. RY*( 2) C 7 0.64 1.90 0.032 40. LP ( 2) O 19 /125. RY*( 4) C 7 1.59 3.18 0.066 40. LP ( 2) O 19 /304. RY*( 4) O 19 0.55 2.27 0.033 40. LP ( 2) O 19 /333. BD*( 1) C 1 - C 2 0.73 0.65 0.020 40. LP ( 2) O 19 /340. BD*( 1) O 6 - C 7 34.37 0.62 0.132 40. LP ( 2) O 19 /341. BD*( 1) C 7 - C 8 18.11 0.68 0.101 343. BD*( 2) C 7 - O 19 /124. RY*( 3) C 7 0.97 2.45 0.121 343. BD*( 2) C 7 - O 19 /133. RY*( 12) C 7 1.08 0.66 0.067 343. BD*( 2) C 7 - O 19 /302. RY*( 2) O 19 0.77 0.66 0.056 343. BD*( 2) C 7 - O 19 /315. RY*( 15) O 19 0.55 1.60 0.074 343. BD*( 2) C 7 - O 19 /346. BD*( 2) C 8 - C 13 103.93 0.02 0.073 346. BD*( 2) C 8 - C 13 /147. RY*( 4) C 8 0.89 0.64 0.050 346. BD*( 2) C 8 - C 13 /256. RY*( 3) C 13 2.85 0.50 0.078 346. BD*( 2) C 8 - C 13 /272. RY*( 19) C 13 0.67 0.37 0.033 348. BD*( 2) C 9 - C 10 /168. RY*( 3) C 9 1.72 0.44 0.064 348. BD*( 2) C 9 - C 10 /190. RY*( 3) C 10 1.68 0.43 0.062 353. BD*( 2) C 11 - C 12 /213. RY*( 4) C 11 2.49 0.44 0.073 353. BD*( 2) C 11 - C 12 /229. RY*( 20) C 11 0.63 0.35 0.033 353. BD*( 2) C 11 - C 12 /234. RY*( 3) C 12 2.52 0.45 0.074 353. BD*( 2) C 11 - C 12 /250. RY*( 19) C 12 0.68 0.50 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10O2) 1. BD ( 1) C 1 - C 2 1.99084 -0.63942 340(v),100(v) 2. BD ( 1) C 1 - O 6 1.98911 -0.81395 341(v),122(v),337(v) 3. BD ( 1) C 1 - H 20 1.98481 -0.51972 338(v),334(g),101(v) 4. BD ( 1) C 1 - H 21 1.98481 -0.51972 339(v),334(g),101(v) 5. BD ( 1) C 2 - H 3 1.98166 -0.50966 334(v) 6. BD ( 1) C 2 - H 4 1.98803 -0.50908 335(v),334(v) 7. BD ( 1) C 2 - H 5 1.98803 -0.50908 336(v),334(v) 8. BD ( 1) O 6 - C 7 1.99175 -0.91987 344(v),145(v),333(v),42(v) 342(g),63(r) 9. BD ( 1) C 7 - C 8 1.97306 -0.66683 334(v),347(v),355(v),345(g) 342(g),166(v),344(g),254(v) 301(v),41(r) 10. BD ( 1) C 7 - O 19 1.99488 -1.08623 341(g),122(g),145(v),345(v) 11. BD ( 2) C 7 - O 19 1.98313 -0.38578 346(v),343(g),101(v) 12. BD ( 1) C 8 - C 9 1.97274 -0.70033 345(g),347(g),357(v),351(v) 340(v),122(v),341(g),188(v) 189(v),349(g),254(v),255(v) 13. BD ( 1) C 8 - C 13 1.97455 -0.70506 344(g),355(g),356(v),349(v) 342(v),232(v),233(v),341(g) 357(g),166(v),122(v) 14. BD ( 2) C 8 - C 13 1.64023 -0.25944 343(v),348(v),353(v),168(v) 234(v),126(v) 15. BD ( 1) C 9 - C 10 1.97878 -0.70779 344(g),341(v),350(g),354(v) 144(v),211(v),210(v),349(g) 145(v),351(g) 16. BD ( 2) C 9 - C 10 1.64971 -0.25811 353(v),346(v),213(v),147(v) 17. BD ( 1) C 9 - H 18 1.97771 -0.51661 345(v),350(v),144(v),188(v) 344(g),347(g),146(v),351(v) 18. BD ( 1) C 10 - C 11 1.97943 -0.70665 347(g),352(g),349(v),356(v) 167(v),233(v),232(v),166(v) 351(g),354(g) 19. BD ( 1) C 10 - H 17 1.97950 -0.52237 344(v),352(v),166(v),210(v) 347(g),170(v),350(g) 20. BD ( 1) C 11 - C 12 1.97943 -0.70743 355(g),350(g),357(v),351(v) 255(v),189(v),188(v),254(v) 356(g),354(g) 21. BD ( 2) C 11 - C 12 1.64848 -0.25991 346(v),348(v),190(v),256(v) 22. BD ( 1) C 11 - H 16 1.97982 -0.52533 355(v),347(v),232(v),188(v) 352(g),350(g) 23. BD ( 1) C 12 - C 13 1.97866 -0.70830 341(v),345(g),352(g),354(v) 144(v),210(v),211(v),357(g) 356(g),145(v) 24. BD ( 1) C 12 - H 15 1.97941 -0.52319 345(v),350(v),254(v),210(v) 258(v),355(g),352(g) 25. BD ( 1) C 13 - H 14 1.97834 -0.52226 344(v),352(v),144(v),232(v) 355(g),345(g),149(v),356(v) 26. CR ( 1) C 1 1.99921 -10.10657 334(g),340(v),66(v) 27. CR ( 1) C 2 1.99936 -10.03243 42(v) 28. CR ( 1) O 6 1.99971 -18.96746 122(v),123(v),42(v),41(v) 29. CR ( 1) C 7 1.99926 -10.18335 334(v),144(v),345(v) 30. CR ( 1) C 8 1.99889 -10.04992 167(v),255(v),123(v),127(v) 347(v),355(v),342(v),344(g) 31. CR ( 1) C 9 1.99908 -10.03570 145(v),189(v),345(v),350(v) 341(v),144(v) 32. CR ( 1) C 10 1.99915 -10.03787 211(v),167(v),344(v),352(v) 33. CR ( 1) C 11 1.99915 -10.04194 189(v),233(v),355(v),347(v) 34. CR ( 1) C 12 1.99915 -10.03858 255(v),211(v),345(v),350(v) 35. CR ( 1) C 13 1.99908 -10.03832 145(v),233(v),344(v),352(v) 341(v),276(v) 36. CR ( 1) O 19 1.99974 -18.84372 122(v),341(v) 37. LP ( 1) O 6 1.96638 -0.57643 342(v),122(v),123(v),41(v) 333(v),42(v),341(v),337(r) 38. LP ( 2) O 6 1.79653 -0.33099 343(v),335(v),336(v),124(v) 43(v),46(v),130(v) 39. LP ( 1) O 19 1.97956 -0.69814 122(v),341(v),340(v),123(v) 132(v),141(v) 40. LP ( 2) O 19 1.85309 -0.26704 340(v),341(v),125(v),333(r) 123(v),304(g) 41. RY*( 1) C 1 0.00364 1.05447 42. RY*( 2) C 1 0.00187 1.05843 43. RY*( 3) C 1 0.00184 1.02668 44. RY*( 4) C 1 0.00107 1.45613 45. RY*( 5) C 1 0.00076 1.31141 46. RY*( 6) C 1 0.00072 1.49860 47. RY*( 7) C 1 0.00031 2.16903 48. RY*( 8) C 1 0.00015 0.99339 49. RY*( 9) C 1 0.00014 1.73195 50. RY*( 10) C 1 0.00008 0.82278 51. RY*( 11) C 1 0.00004 1.76672 52. RY*( 12) C 1 0.00003 2.81359 53. RY*( 13) C 1 0.00000 1.02569 54. RY*( 14) C 1 0.00000 3.32725 55. RY*( 15) C 1 0.00000 1.64591 56. RY*( 16) C 1 0.00000 2.35275 57. RY*( 17) C 1 0.00000 22.46753 58. RY*( 18) C 1 0.00001 2.36926 59. RY*( 19) C 1 0.00000 2.45590 60. RY*( 20) C 1 0.00000 2.78558 61. RY*( 21) C 1 0.00001 2.31065 62. RY*( 22) C 1 0.00000 3.33007 63. RY*( 1) C 2 0.00214 0.82157 64. RY*( 2) C 2 0.00072 0.99339 65. RY*( 3) C 2 0.00044 1.73420 66. RY*( 4) C 2 0.00022 0.81706 67. RY*( 5) C 2 0.00012 0.90243 68. RY*( 6) C 2 0.00009 1.46028 69. RY*( 7) C 2 0.00003 1.42098 70. RY*( 8) C 2 0.00001 0.74209 71. RY*( 9) C 2 0.00000 2.69308 72. RY*( 10) C 2 0.00001 0.45204 73. RY*( 11) C 2 0.00000 2.22932 74. RY*( 12) C 2 0.00000 3.19390 75. RY*( 13) C 2 0.00001 1.66505 76. RY*( 14) C 2 0.00000 2.77595 77. RY*( 15) C 2 0.00001 1.69096 78. RY*( 16) C 2 0.00001 2.59567 79. RY*( 17) C 2 0.00001 1.94644 80. RY*( 18) C 2 0.00001 1.69988 81. RY*( 19) C 2 0.00000 23.11574 82. RY*( 20) C 2 0.00000 2.41180 83. RY*( 21) C 2 0.00000 1.79440 84. RY*( 22) C 2 0.00000 2.88004 85. RY*( 1) H 3 0.00054 0.93740 86. RY*( 2) H 3 0.00015 1.92940 87. RY*( 3) H 3 0.00010 1.93473 88. RY*( 4) H 3 0.00006 2.08624 89. RY*( 5) H 3 0.00001 2.68500 90. RY*( 1) H 4 0.00094 0.96750 91. RY*( 2) H 4 0.00020 1.92210 92. RY*( 3) H 4 0.00011 2.02176 93. RY*( 4) H 4 0.00007 2.05046 94. RY*( 5) H 4 0.00004 2.65090 95. RY*( 1) H 5 0.00094 0.96750 96. RY*( 2) H 5 0.00020 1.92210 97. RY*( 3) H 5 0.00011 2.02176 98. RY*( 4) H 5 0.00007 2.05046 99. RY*( 5) H 5 0.00004 2.65090 100. RY*( 1) O 6 0.00522 0.80070 101. RY*( 2) O 6 0.00279 0.82689 102. RY*( 3) O 6 0.00170 1.09540 103. RY*( 4) O 6 0.00087 1.44997 104. RY*( 5) O 6 0.00066 1.29118 105. RY*( 6) O 6 0.00059 1.68993 106. RY*( 7) O 6 0.00023 0.96634 107. RY*( 8) O 6 0.00017 2.67728 108. RY*( 9) O 6 0.00014 2.49841 109. RY*( 10) O 6 0.00009 1.81847 110. RY*( 11) O 6 0.00007 5.76543 111. RY*( 12) O 6 0.00005 2.53999 112. RY*( 13) O 6 0.00002 1.61988 113. RY*( 14) O 6 0.00003 3.61378 114. RY*( 15) O 6 0.00000 49.35512 115. RY*( 16) O 6 0.00000 6.58838 116. RY*( 17) O 6 0.00001 4.13828 117. RY*( 18) O 6 0.00000 4.95681 118. RY*( 19) O 6 0.00000 3.77467 119. RY*( 20) O 6 0.00001 5.50093 120. RY*( 21) O 6 0.00000 6.73475 121. RY*( 22) O 6 0.00000 6.84299 122. RY*( 1) C 7 0.01864 1.23172 123. RY*( 2) C 7 0.00493 1.63791 124. RY*( 3) C 7 0.00255 2.44788 125. RY*( 4) C 7 0.00250 2.91230 126. RY*( 5) C 7 0.00106 1.77659 127. RY*( 6) C 7 0.00067 1.35816 128. RY*( 7) C 7 0.00062 3.07100 129. RY*( 8) C 7 0.00023 1.81055 130. RY*( 9) C 7 0.00022 0.80895 131. RY*( 10) C 7 0.00015 6.29542 132. RY*( 11) C 7 0.00009 2.83455 133. RY*( 12) C 7 0.00005 0.66269 134. RY*( 13) C 7 0.00005 10.02740 135. RY*( 14) C 7 0.00002 2.07300 136. RY*( 15) C 7 0.00002 2.70327 137. RY*( 16) C 7 0.00000 2.83053 138. RY*( 17) C 7 0.00000 2.74135 139. RY*( 18) C 7 0.00000 2.92665 140. RY*( 19) C 7 0.00001 2.45334 141. RY*( 20) C 7 0.00000 4.19749 142. RY*( 21) C 7 0.00001 2.83238 143. RY*( 22) C 7 0.00000 7.23192 144. RY*( 1) C 8 0.00678 1.43467 145. RY*( 2) C 8 0.00577 1.32666 146. RY*( 3) C 8 0.00103 1.63549 147. RY*( 4) C 8 0.00093 0.66203 148. RY*( 5) C 8 0.00080 2.12331 149. RY*( 6) C 8 0.00056 2.76907 150. RY*( 7) C 8 0.00052 2.20033 151. RY*( 8) C 8 0.00032 2.42061 152. RY*( 9) C 8 0.00022 1.98542 153. RY*( 10) C 8 0.00016 2.13086 154. RY*( 11) C 8 0.00015 2.73376 155. RY*( 12) C 8 0.00012 2.49646 156. RY*( 13) C 8 0.00009 2.59068 157. RY*( 14) C 8 0.00004 3.59089 158. RY*( 15) C 8 0.00003 3.11521 159. RY*( 16) C 8 0.00004 2.44559 160. RY*( 17) C 8 0.00003 2.42101 161. RY*( 18) C 8 0.00002 2.39905 162. RY*( 19) C 8 0.00000 17.68977 163. RY*( 20) C 8 0.00001 0.47662 164. RY*( 21) C 8 0.00000 2.76779 165. RY*( 22) C 8 0.00000 3.24202 166. RY*( 1) C 9 0.00648 1.32560 167. RY*( 2) C 9 0.00251 1.09247 168. RY*( 3) C 9 0.00097 0.47076 169. RY*( 4) C 9 0.00087 1.68633 170. RY*( 5) C 9 0.00059 2.31935 171. RY*( 6) C 9 0.00039 2.83506 172. RY*( 7) C 9 0.00029 1.77637 173. RY*( 8) C 9 0.00015 1.77255 174. RY*( 9) C 9 0.00014 1.89501 175. RY*( 10) C 9 0.00011 0.91445 176. RY*( 11) C 9 0.00007 1.93114 177. RY*( 12) C 9 0.00006 4.11293 178. RY*( 13) C 9 0.00003 2.51504 179. RY*( 14) C 9 0.00003 1.27266 180. RY*( 15) C 9 0.00001 1.65666 181. RY*( 16) C 9 0.00001 4.04332 182. RY*( 17) C 9 0.00000 17.31447 183. RY*( 18) C 9 0.00000 1.04187 184. RY*( 19) C 9 0.00000 2.79378 185. RY*( 20) C 9 0.00001 2.95023 186. RY*( 21) C 9 0.00000 3.08847 187. RY*( 22) C 9 0.00000 4.03574 188. RY*( 1) C 10 0.00640 1.26148 189. RY*( 2) C 10 0.00216 1.32486 190. RY*( 3) C 10 0.00082 0.45455 191. RY*( 4) C 10 0.00074 1.75225 192. RY*( 5) C 10 0.00057 1.82998 193. RY*( 6) C 10 0.00033 2.88903 194. RY*( 7) C 10 0.00017 2.66403 195. RY*( 8) C 10 0.00011 1.75303 196. RY*( 9) C 10 0.00006 1.55640 197. RY*( 10) C 10 0.00004 3.14912 198. RY*( 11) C 10 0.00002 2.61982 199. RY*( 12) C 10 0.00000 2.78519 200. RY*( 13) C 10 0.00001 1.27917 201. RY*( 14) C 10 0.00001 2.61625 202. RY*( 15) C 10 0.00000 0.42520 203. RY*( 16) C 10 0.00000 1.35476 204. RY*( 17) C 10 0.00001 1.60424 205. RY*( 18) C 10 0.00001 2.80770 206. RY*( 19) C 10 0.00001 2.22611 207. RY*( 20) C 10 0.00000 19.37041 208. RY*( 21) C 10 0.00001 2.87159 209. RY*( 22) C 10 0.00000 3.33008 210. RY*( 1) C 11 0.00657 1.25324 211. RY*( 2) C 11 0.00219 1.32638 212. RY*( 3) C 11 0.00087 1.69841 213. RY*( 4) C 11 0.00080 0.46327 214. RY*( 5) C 11 0.00070 1.37343 215. RY*( 6) C 11 0.00038 3.00320 216. RY*( 7) C 11 0.00017 2.50794 217. RY*( 8) C 11 0.00012 1.40019 218. RY*( 9) C 11 0.00005 2.77625 219. RY*( 10) C 11 0.00003 2.37282 220. RY*( 11) C 11 0.00003 2.70539 221. RY*( 12) C 11 0.00002 2.94162 222. RY*( 13) C 11 0.00000 19.52669 223. RY*( 14) C 11 0.00000 2.69633 224. RY*( 15) C 11 0.00000 1.44792 225. RY*( 16) C 11 0.00000 1.37755 226. RY*( 17) C 11 0.00000 1.64215 227. RY*( 18) C 11 0.00000 2.64457 228. RY*( 19) C 11 0.00000 2.10210 229. RY*( 20) C 11 0.00000 0.37200 230. RY*( 21) C 11 0.00000 2.77923 231. RY*( 22) C 11 0.00000 3.44056 232. RY*( 1) C 12 0.00644 1.24623 233. RY*( 2) C 12 0.00213 1.30251 234. RY*( 3) C 12 0.00089 0.47092 235. RY*( 4) C 12 0.00075 1.80719 236. RY*( 5) C 12 0.00052 1.82446 237. RY*( 6) C 12 0.00033 2.86542 238. RY*( 7) C 12 0.00015 3.27698 239. RY*( 8) C 12 0.00012 1.82639 240. RY*( 9) C 12 0.00005 1.20559 241. RY*( 10) C 12 0.00006 1.45720 242. RY*( 11) C 12 0.00004 3.03850 243. RY*( 12) C 12 0.00002 2.79747 244. RY*( 13) C 12 0.00001 2.50243 245. RY*( 14) C 12 0.00001 3.06703 246. RY*( 15) C 12 0.00001 0.70325 247. RY*( 16) C 12 0.00000 3.21040 248. RY*( 17) C 12 0.00000 2.80286 249. RY*( 18) C 12 0.00000 1.24877 250. RY*( 19) C 12 0.00000 0.51805 251. RY*( 20) C 12 0.00001 2.98655 252. RY*( 21) C 12 0.00000 18.53150 253. RY*( 22) C 12 0.00000 3.26558 254. RY*( 1) C 13 0.00620 1.30226 255. RY*( 2) C 13 0.00231 1.19881 256. RY*( 3) C 13 0.00114 0.52161 257. RY*( 4) C 13 0.00083 1.88842 258. RY*( 5) C 13 0.00058 2.00753 259. RY*( 6) C 13 0.00040 2.85549 260. RY*( 7) C 13 0.00023 2.21386 261. RY*( 8) C 13 0.00015 1.94787 262. RY*( 9) C 13 0.00010 0.95733 263. RY*( 10) C 13 0.00011 1.72346 264. RY*( 11) C 13 0.00006 2.06835 265. RY*( 12) C 13 0.00003 3.66631 266. RY*( 13) C 13 0.00004 3.07513 267. RY*( 14) C 13 0.00001 3.02088 268. RY*( 15) C 13 0.00001 2.08264 269. RY*( 16) C 13 0.00000 1.89849 270. RY*( 17) C 13 0.00000 18.44627 271. RY*( 18) C 13 0.00000 2.98440 272. RY*( 19) C 13 0.00001 0.39711 273. RY*( 20) C 13 0.00001 2.49135 274. RY*( 21) C 13 0.00000 2.82991 275. RY*( 22) C 13 0.00000 3.44900 276. RY*( 1) H 14 0.00073 1.69131 277. RY*( 2) H 14 0.00020 1.93072 278. RY*( 3) H 14 0.00014 1.81443 279. RY*( 4) H 14 0.00005 2.59605 280. RY*( 5) H 14 0.00005 2.53024 281. RY*( 1) H 15 0.00054 1.14402 282. RY*( 2) H 15 0.00020 1.91065 283. RY*( 3) H 15 0.00015 2.14065 284. RY*( 4) H 15 0.00005 2.56462 285. RY*( 5) H 15 0.00004 2.66815 286. RY*( 1) H 16 0.00047 1.15893 287. RY*( 2) H 16 0.00020 1.90770 288. RY*( 3) H 16 0.00016 2.14789 289. RY*( 4) H 16 0.00004 2.59013 290. RY*( 5) H 16 0.00004 2.56854 291. RY*( 1) H 17 0.00052 1.14894 292. RY*( 2) H 17 0.00020 1.91232 293. RY*( 3) H 17 0.00016 2.14644 294. RY*( 4) H 17 0.00004 2.63302 295. RY*( 5) H 17 0.00005 2.57400 296. RY*( 1) H 18 0.00078 1.31075 297. RY*( 2) H 18 0.00019 1.93510 298. RY*( 3) H 18 0.00018 2.10837 299. RY*( 4) H 18 0.00007 2.63295 300. RY*( 5) H 18 0.00004 2.52602 301. RY*( 1) O 19 0.00214 1.10611 302. RY*( 2) O 19 0.00133 0.66264 303. RY*( 3) O 19 0.00037 1.53499 304. RY*( 4) O 19 0.00021 2.00675 305. RY*( 5) O 19 0.00019 1.63091 306. RY*( 6) O 19 0.00016 1.65885 307. RY*( 7) O 19 0.00012 2.29871 308. RY*( 8) O 19 0.00005 1.81619 309. RY*( 9) O 19 0.00005 1.33576 310. RY*( 10) O 19 0.00003 2.14506 311. RY*( 11) O 19 0.00003 2.59777 312. RY*( 12) O 19 0.00000 4.98599 313. RY*( 13) O 19 0.00000 49.51068 314. RY*( 14) O 19 0.00000 6.25113 315. RY*( 15) O 19 0.00000 1.60476 316. RY*( 16) O 19 0.00000 5.92741 317. RY*( 17) O 19 0.00000 5.09301 318. RY*( 18) O 19 0.00000 6.62610 319. RY*( 19) O 19 0.00000 3.77011 320. RY*( 20) O 19 0.00000 6.86668 321. RY*( 21) O 19 0.00001 1.49552 322. RY*( 22) O 19 0.00000 6.69440 323. RY*( 1) H 20 0.00125 0.77993 324. RY*( 2) H 20 0.00035 2.14452 325. RY*( 3) H 20 0.00007 2.35788 326. RY*( 4) H 20 0.00008 2.11315 327. RY*( 5) H 20 0.00004 2.77098 328. RY*( 1) H 21 0.00125 0.77993 329. RY*( 2) H 21 0.00035 2.14452 330. RY*( 3) H 21 0.00007 2.35788 331. RY*( 4) H 21 0.00008 2.11315 332. RY*( 5) H 21 0.00004 2.77098 333. BD*( 1) C 1 - C 2 0.00733 0.38242 334. BD*( 1) C 1 - O 6 0.03286 0.24650 335. BD*( 1) C 1 - H 20 0.02080 0.38514 336. BD*( 1) C 1 - H 21 0.02080 0.38514 337. BD*( 1) C 2 - H 3 0.00428 0.38674 338. BD*( 1) C 2 - H 4 0.00842 0.39129 339. BD*( 1) C 2 - H 5 0.00842 0.39129 340. BD*( 1) O 6 - C 7 0.09873 0.35766 341. BD*( 1) C 7 - C 8 0.06518 0.41676 342. BD*( 1) C 7 - O 19 0.01843 0.60543 343. BD*( 2) C 7 - O 19 0.25598 0.00269 346(v),133(g),124(g),302(g) 315(g) 344. BD*( 1) C 8 - C 9 0.02159 0.56005 345. BD*( 1) C 8 - C 13 0.02286 0.55996 346. BD*( 2) C 8 - C 13 0.36814 0.02279 353(v),348(v),343(v),256(g) 147(g),272(g) 347. BD*( 1) C 9 - C 10 0.01516 0.57216 348. BD*( 2) C 9 - C 10 0.29776 0.02587 346(v),353(v),168(g),190(g) 349. BD*( 1) C 9 - H 18 0.01421 0.44041 350. BD*( 1) C 10 - C 11 0.01658 0.56267 351. BD*( 1) C 10 - H 17 0.01422 0.42846 352. BD*( 1) C 11 - C 12 0.01645 0.56304 353. BD*( 2) C 11 - C 12 0.32600 0.02117 346(v),348(v),234(g),213(g) 250(g),229(g) 354. BD*( 1) C 11 - H 16 0.01391 0.42719 355. BD*( 1) C 12 - C 13 0.01588 0.56885 356. BD*( 1) C 12 - H 15 0.01413 0.42705 357. BD*( 1) C 13 - H 14 0.01390 0.43828 ------------------------------- Total Lewis 78.13427 ( 97.6678%) Valence non-Lewis 1.71202 ( 2.1400%) Rydberg non-Lewis 0.15371 ( 0.1921%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C9H10O2\BESSELMAN\04-Aug- 2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conn ectivity\\C9H10O2 ethyl benzoate\\0,1\C\C,1,1.512940899\H,2,1.09231505 7,1,109.5921372\H,2,1.091525816,1,111.0935735,3,119.559571,0\H,2,1.091 525816,1,111.0935735,3,-119.559571,0\O,1,1.447009336,2,107.7078947,3,1 80.,0\C,6,1.348894783,1,115.9987938,2,180.,0\C,7,1.490758007,6,112.646 542,1,180.,0\C,8,1.396610761,7,117.9302214,6,180.,0\C,9,1.388054193,8, 120.1667897,7,180.,0\C,10,1.392550228,9,120.005705,8,0.,0\C,11,1.39196 6029,10,120.0242191,9,0.,0\C,8,1.397042118,9,119.6879433,10,0.,0\H,13, 1.081305791,8,119.596326,9,180.,0\H,12,1.083407887,13,119.8153915,8,18 0.,0\H,11,1.083718853,10,120.0069364,9,180.,0\H,10,1.083343149,11,120. 0957692,12,180.,0\H,9,1.082255679,10,121.1674253,11,180.,0\O,7,1.20970 5023,8,124.1908274,9,0.,0\H,1,1.091260916,2,112.1001843,3,60.65388238, 0\H,1,1.091260916,2,112.1001843,3,-60.65388238,0\\Version=ES64L-G16Rev C.01\State=1-A'\HF=-499.6002727\RMSD=5.699e-09\Dipole=-0.4935012,0.,0. 6576981\Quadrupole=2.4800917,-4.056347,1.5762553,0.,6.0776364,0.\PG=CS [SG(C9H6O2),X(H4)]\\@ The archive entry for this job was punched. THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 5 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 5 minutes 32.5 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 07:02:33 2024.