Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146440/Gau-2720188.inp" -scrdir="/scratch/webmo-1704971/146440/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2720189. 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; ---------------------- C7H7OF 4-fluoroanisole ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 F 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.41943 B2 1.36585 B3 1.39807 B4 1.38532 B5 1.38621 B6 1.37868 B7 1.3944 B8 1.08061 B9 1.08239 B10 1.35747 B11 1.08237 B12 1.08255 B13 1.08789 B14 1.09452 B15 1.09452 A1 118.29618 A2 115.72269 A3 120.45655 A4 118.91738 A5 121.77672 A6 119.68489 A7 121.13815 A8 120.93954 A9 118.98916 A10 119.83077 A11 120.82443 A12 105.93024 A13 111.39392 A14 111.39392 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -61.25695 D13 61.25695 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419433 3 6 0 1.202644 0.000000 2.066887 4 6 0 1.139870 0.000000 3.463546 5 6 0 2.301302 0.000000 4.218655 6 6 0 3.524657 0.000000 3.566745 7 6 0 3.614206 0.000000 2.190976 8 6 0 2.443827 0.000000 1.431429 9 1 0 2.519710 0.000000 0.353483 10 1 0 4.586410 0.000000 1.715164 11 9 0 4.663668 0.000000 4.305247 12 1 0 2.267716 0.000000 5.300500 13 1 0 0.168086 0.000000 3.940576 14 1 0 -1.046108 0.000000 -0.298589 15 1 0 0.490069 0.893534 -0.399257 16 1 0 0.490069 -0.893534 -0.399257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419433 0.000000 3 C 2.391312 1.365851 0.000000 4 C 3.646293 2.340449 1.398069 0.000000 5 C 4.805522 3.623760 2.416021 1.385322 0.000000 6 C 5.014467 4.127246 2.764294 2.387020 1.386212 7 C 4.226448 3.695641 2.414753 2.782405 2.415615 8 C 2.832186 2.443856 1.394396 2.414498 2.790867 9 H 2.544383 2.735907 2.161114 3.402418 3.871337 10 H 4.896625 4.595934 3.401997 3.864645 3.389570 11 F 6.347043 5.484316 4.121765 3.622929 2.363952 12 H 5.765227 4.495021 3.404502 2.155560 1.082366 13 H 3.944159 2.526740 2.140332 1.082553 2.151265 14 H 1.087887 2.011453 3.263796 4.351110 5.622335 15 H 1.094521 2.084755 2.718093 4.017697 5.040246 16 H 1.094521 2.084755 2.718093 4.017697 5.040246 6 7 8 9 10 6 C 0.000000 7 C 1.378680 0.000000 8 C 2.393275 1.395242 0.000000 9 H 3.366745 2.138762 1.080614 0.000000 10 H 2.134402 1.082394 2.161288 2.474959 0.000000 11 F 1.357472 2.360405 3.631325 4.495886 2.591236 12 H 2.141450 3.388535 3.873077 4.953431 4.269775 13 H 3.377325 3.864821 3.387449 4.289215 4.947125 14 H 5.986042 5.283604 3.895204 3.624949 5.981677 15 H 5.073096 4.155472 2.822585 2.341893 4.695656 16 H 5.073096 4.155472 2.822585 2.341893 4.695656 11 12 13 14 15 11 F 0.000000 12 H 2.594438 0.000000 13 H 4.510348 2.501568 0.000000 14 H 7.334633 6.506245 4.409624 0.000000 15 H 6.352141 6.037025 4.442547 1.779993 0.000000 16 H 6.352141 6.037025 4.442547 1.779993 1.787068 16 16 H 0.000000 Stoichiometry C7H7FO Framework group CS[SG(C7H5FO),X(H2)] Deg. of freedom 28 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 1.400186 2.890824 0.000000 2 8 0 0.103127 2.314258 0.000000 3 6 0 -0.000000 0.952306 0.000000 4 6 0 -1.301747 0.442353 0.000000 5 6 0 -1.519988 -0.925670 0.000000 6 6 0 -0.427361 -1.778753 0.000000 7 6 0 0.866172 -1.301752 0.000000 8 6 0 1.084834 0.076249 0.000000 9 1 0 2.100670 0.444764 0.000000 10 1 0 1.695867 -1.996866 0.000000 11 9 0 -0.639535 -3.119541 0.000000 12 1 0 -2.522206 -1.334419 0.000000 13 1 0 -2.132384 1.136589 0.000000 14 1 0 1.248109 3.968029 0.000000 15 1 0 1.964085 2.605182 0.893534 16 1 0 1.964085 2.605182 -0.893534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9253007 0.9688061 0.8137605 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 0.8588500000D+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 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 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 220 symmetry adapted cartesian basis functions of A' symmetry. There are 83 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 83 symmetry adapted basis functions of A" symmetry. 285 basis functions, 434 primitive gaussians, 303 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.8820182664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 285 RedAO= T EigKep= 2.30D-06 NBF= 202 83 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 202 83 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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") 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') 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) = -446.146797194 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0038 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.68625 -19.16309 -10.25467 -10.24207 -10.23197 Alpha occ. eigenvalues -- -10.18728 -10.18669 -10.18667 -10.18337 -1.22269 Alpha occ. eigenvalues -- -1.07738 -0.87127 -0.77280 -0.76421 -0.70719 Alpha occ. eigenvalues -- -0.63803 -0.60953 -0.55733 -0.53353 -0.51617 Alpha occ. eigenvalues -- -0.48112 -0.46700 -0.46551 -0.44965 -0.44026 Alpha occ. eigenvalues -- -0.42336 -0.40443 -0.38778 -0.36839 -0.34353 Alpha occ. eigenvalues -- -0.32836 -0.27217 -0.22978 Alpha virt. eigenvalues -- -0.02866 -0.00298 -0.00230 0.01678 0.01936 Alpha virt. eigenvalues -- 0.03131 0.03563 0.04155 0.04740 0.06653 Alpha virt. eigenvalues -- 0.07355 0.07778 0.08342 0.08727 0.10286 Alpha virt. eigenvalues -- 0.11350 0.12257 0.12488 0.13216 0.14010 Alpha virt. eigenvalues -- 0.14118 0.14685 0.14968 0.15813 0.16914 Alpha virt. eigenvalues -- 0.17070 0.17718 0.19095 0.19196 0.20193 Alpha virt. eigenvalues -- 0.20753 0.20857 0.21433 0.22082 0.22520 Alpha virt. eigenvalues -- 0.23409 0.24027 0.24884 0.25891 0.25936 Alpha virt. eigenvalues -- 0.26811 0.27655 0.30205 0.32602 0.33298 Alpha virt. eigenvalues -- 0.33326 0.33595 0.34823 0.36262 0.37339 Alpha virt. eigenvalues -- 0.38138 0.40297 0.41573 0.43813 0.46742 Alpha virt. eigenvalues -- 0.47878 0.48861 0.49874 0.51208 0.52262 Alpha virt. eigenvalues -- 0.52324 0.52366 0.55048 0.55793 0.57374 Alpha virt. eigenvalues -- 0.57572 0.57999 0.59232 0.60804 0.61186 Alpha virt. eigenvalues -- 0.61334 0.63614 0.64441 0.66994 0.67771 Alpha virt. eigenvalues -- 0.68561 0.70003 0.70692 0.71537 0.71957 Alpha virt. eigenvalues -- 0.74647 0.75618 0.75741 0.77074 0.80734 Alpha virt. eigenvalues -- 0.82069 0.82321 0.83255 0.84000 0.85061 Alpha virt. eigenvalues -- 0.86124 0.87073 0.87846 0.91202 0.92820 Alpha virt. eigenvalues -- 0.97135 0.98959 1.00009 1.03986 1.04934 Alpha virt. eigenvalues -- 1.09747 1.11720 1.14713 1.15088 1.17145 Alpha virt. eigenvalues -- 1.17844 1.20569 1.21847 1.22902 1.25028 Alpha virt. eigenvalues -- 1.29972 1.31681 1.32593 1.33046 1.34501 Alpha virt. eigenvalues -- 1.36068 1.37227 1.39106 1.40494 1.40786 Alpha virt. eigenvalues -- 1.42886 1.47504 1.48240 1.50372 1.53546 Alpha virt. eigenvalues -- 1.55982 1.59668 1.60816 1.63017 1.64671 Alpha virt. eigenvalues -- 1.69330 1.73682 1.75191 1.76877 1.79114 Alpha virt. eigenvalues -- 1.83041 1.84878 1.87768 1.92420 1.95085 Alpha virt. eigenvalues -- 1.98466 2.05406 2.11155 2.13298 2.15289 Alpha virt. eigenvalues -- 2.16949 2.17934 2.20716 2.25149 2.29293 Alpha virt. eigenvalues -- 2.32358 2.35014 2.37463 2.38410 2.43933 Alpha virt. eigenvalues -- 2.44037 2.46905 2.57673 2.61296 2.63047 Alpha virt. eigenvalues -- 2.63385 2.65117 2.73469 2.73802 2.75615 Alpha virt. eigenvalues -- 2.76597 2.79049 2.83829 2.84610 2.86643 Alpha virt. eigenvalues -- 2.86665 2.86874 2.90059 2.97266 3.03560 Alpha virt. eigenvalues -- 3.04078 3.07904 3.10117 3.11212 3.11859 Alpha virt. eigenvalues -- 3.14092 3.17966 3.20876 3.24829 3.25955 Alpha virt. eigenvalues -- 3.28857 3.28995 3.31996 3.32550 3.33791 Alpha virt. eigenvalues -- 3.36622 3.38999 3.40397 3.41364 3.43811 Alpha virt. eigenvalues -- 3.46561 3.51031 3.55691 3.56521 3.57715 Alpha virt. eigenvalues -- 3.59082 3.59155 3.61727 3.61764 3.65796 Alpha virt. eigenvalues -- 3.72373 3.74533 3.75726 3.76017 3.83390 Alpha virt. eigenvalues -- 3.84034 3.86986 3.91114 3.94236 3.95669 Alpha virt. eigenvalues -- 3.96695 4.04308 4.07856 4.12956 4.16140 Alpha virt. eigenvalues -- 4.24538 4.43535 4.53547 4.62506 4.79220 Alpha virt. eigenvalues -- 4.82577 5.02870 5.25925 5.49368 5.89088 Alpha virt. eigenvalues -- 6.33678 6.48575 6.75311 6.97792 7.03163 Alpha virt. eigenvalues -- 7.07638 7.43867 7.50952 9.08802 9.14648 Alpha virt. eigenvalues -- 9.26804 9.53000 9.73703 23.65480 23.98223 Alpha virt. eigenvalues -- 24.00475 24.01260 24.09743 24.12779 24.14990 Alpha virt. eigenvalues -- 50.04286 66.86187 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.68625 -19.16309 -10.25467 -10.24207 -10.23197 1 1 C 1S 0.00000 0.00002 -0.00000 -0.00039 0.56305 2 2S -0.00000 -0.00010 0.00000 -0.00026 0.46305 3 2PX -0.00000 0.00006 0.00000 0.00009 -0.00080 4 2PY -0.00000 0.00006 -0.00001 -0.00008 -0.00037 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00004 -0.00015 0.00002 -0.00071 0.02043 7 3PX -0.00001 -0.00109 0.00004 -0.00014 0.00048 8 3PY -0.00001 -0.00066 0.00005 0.00075 0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00021 0.00986 -0.00076 0.00118 -0.01377 11 4PX -0.00009 -0.00385 0.00019 -0.00103 0.00337 12 4PY 0.00006 -0.00316 0.00006 -0.00048 0.00258 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00140 -0.00085 0.00722 0.01537 -0.00821 15 5PX -0.00028 0.00082 -0.00140 -0.00303 0.00122 16 5PY -0.00026 -0.00022 -0.00170 -0.00388 0.00186 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00000 -0.00003 0.00002 0.00008 -0.00003 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00006 0.00001 0.00003 -0.00003 22 6D-2 0.00000 0.00001 -0.00002 -0.00011 0.00003 23 7D 0 -0.00001 -0.00029 -0.00005 -0.00106 0.00089 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00005 0.00044 -0.00006 -0.00072 -0.00011 27 7D-2 0.00001 0.00103 0.00005 0.00023 -0.00110 28 2 O 1S -0.00000 0.55134 0.00000 -0.00004 -0.00003 29 2S 0.00000 0.46957 0.00000 -0.00013 -0.00009 30 2PX -0.00000 0.00110 0.00001 -0.00000 0.00010 31 2PY 0.00001 -0.00073 -0.00002 -0.00018 0.00007 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00005 0.01562 0.00000 0.00135 0.00089 34 3PX 0.00000 -0.00022 -0.00003 -0.00008 0.00039 35 3PY -0.00004 -0.00033 0.00009 -0.00027 0.00011 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00095 -0.02282 -0.00006 -0.00254 -0.00013 38 4PX -0.00001 -0.00361 0.00021 0.00027 -0.00249 39 4PY -0.00052 0.00502 0.00017 0.00184 -0.00105 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00074 -0.01110 0.00301 0.00728 0.00981 42 5PX 0.00007 -0.00288 0.00079 -0.00036 0.00805 43 5PY -0.00004 0.00157 -0.00088 -0.00583 0.00269 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00000 -0.00029 -0.00000 -0.00014 -0.00015 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00001 -0.00006 -0.00001 -0.00029 0.00022 49 6D-2 0.00000 0.00011 -0.00000 0.00004 0.00019 50 7D 0 0.00000 0.00101 0.00006 0.00069 0.00066 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00009 0.00012 0.00013 0.00129 -0.00093 54 7D-2 -0.00002 -0.00026 -0.00001 -0.00024 -0.00079 55 3 C 1S -0.00000 0.00003 -0.00064 0.56298 0.00037 56 2S 0.00000 -0.00012 -0.00037 0.46303 0.00038 57 2PX 0.00001 0.00001 -0.00002 0.00011 0.00005 58 2PY 0.00003 0.00004 -0.00015 0.00108 0.00002 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00014 0.00028 -0.00153 0.02311 -0.00097 61 3PX -0.00003 0.00003 0.00019 -0.00006 -0.00020 62 3PY -0.00015 0.00126 0.00139 -0.00163 -0.00043 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00300 0.00970 -0.01019 -0.00797 0.00067 65 4PX -0.00022 -0.00168 -0.00012 0.00110 0.00742 66 4PY -0.00249 0.01811 0.00081 0.00065 -0.00205 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.02809 -0.03312 0.03174 0.00125 -0.00682 69 5PX -0.00356 0.01093 -0.01239 -0.04515 -0.01837 70 5PY -0.00624 0.00958 -0.01337 -0.01256 0.00241 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00001 0.00004 0.00004 -0.00111 0.00013 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00004 -0.00018 -0.00007 -0.00015 0.00005 76 6D-2 0.00001 -0.00003 0.00003 0.00005 -0.00013 77 7D 0 -0.00015 -0.00124 0.00051 0.00046 -0.00074 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00076 0.00122 -0.00079 0.00218 0.00008 81 7D-2 -0.00025 0.00116 0.00009 -0.00140 0.00033 82 4 C 1S 0.00000 -0.00001 -0.00005 0.00260 -0.00006 83 2S -0.00001 0.00007 0.00004 0.00219 0.00001 84 2PX 0.00001 0.00007 0.00004 0.00060 0.00004 85 2PY -0.00002 0.00009 -0.00022 0.00037 0.00003 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00033 -0.00070 -0.00114 0.00077 -0.00066 88 3PX -0.00010 -0.00078 -0.00044 -0.00198 -0.00047 89 3PY -0.00014 -0.00070 0.00185 -0.00147 -0.00022 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S -0.00691 0.00410 0.00227 0.00265 0.00325 92 4PX -0.00094 0.00057 0.00135 -0.00057 0.00400 93 4PY 0.00240 -0.00894 0.00260 -0.00517 0.00471 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S -0.03062 0.03912 -0.05166 -0.07185 -0.03321 96 5PX -0.00556 0.00869 -0.00714 -0.01599 -0.00005 97 5PY 0.00228 -0.00068 0.00479 -0.00718 0.00129 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 -0.00001 0.00003 0.00018 0.00005 0.00003 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 -0.00004 -0.00003 0.00009 -0.00004 -0.00007 103 6D-2 0.00000 -0.00000 -0.00009 -0.00001 -0.00007 104 7D 0 0.00021 0.00009 -0.00113 0.00059 -0.00008 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00034 0.00005 0.00183 -0.00296 0.00027 108 7D-2 -0.00038 -0.00079 0.00162 -0.00412 0.00048 109 5 C 1S -0.00001 -0.00000 0.00240 -0.00005 -0.00000 110 2S 0.00004 0.00001 0.00207 0.00003 -0.00000 111 2PX -0.00001 0.00005 0.00055 0.00013 -0.00003 112 2PY -0.00003 0.00006 -0.00060 0.00019 0.00002 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S -0.00019 0.00014 0.00037 -0.00079 0.00000 115 3PX 0.00004 -0.00024 -0.00213 -0.00104 0.00016 116 3PY 0.00024 -0.00019 0.00252 -0.00152 -0.00008 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00588 -0.00794 -0.00070 -0.00300 0.00264 119 4PX 0.00421 -0.00033 -0.00032 -0.00233 -0.00076 120 4PY 0.00384 -0.00357 0.00454 -0.00303 0.00247 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S 0.03920 -0.02116 0.01925 0.01086 -0.00188 123 5PX 0.00834 -0.00483 0.00263 0.00275 -0.00296 124 5PY -0.00014 0.00076 0.00489 -0.00476 0.00818 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 0.00000 -0.00001 0.00005 0.00014 0.00000 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 -0.00005 -0.00002 -0.00006 0.00013 0.00001 130 6D-2 0.00001 -0.00001 0.00010 0.00001 0.00002 131 7D 0 0.00018 0.00017 0.00081 -0.00073 0.00001 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 134 7D+2 0.00026 0.00047 0.00006 0.00021 0.00010 135 7D-2 -0.00048 -0.00026 0.00547 -0.00226 0.00016 136 6 C 1S 0.00003 -0.00000 0.56299 0.00061 0.00000 137 2S -0.00012 0.00001 0.46311 0.00065 0.00000 138 2PX 0.00001 -0.00003 -0.00028 0.00002 0.00003 139 2PY 0.00008 -0.00002 -0.00161 0.00012 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00021 -0.00027 0.02254 -0.00171 0.00010 142 3PX 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0.22638 5 2PZ 0.23489 6 3S 0.75526 7 3PX 0.41338 8 3PY 0.49127 9 3PZ 0.51442 10 4S 0.41540 11 4PX 0.15547 12 4PY 0.29238 13 4PZ 0.31110 14 5S 0.04821 15 5PX -0.00470 16 5PY 0.01416 17 5PZ 0.01105 18 6D 0 0.00370 19 6D+1 0.00575 20 6D-1 0.00097 21 6D+2 0.00524 22 6D-2 0.00400 23 7D 0 0.00566 24 7D+1 0.03125 25 7D-1 0.00525 26 7D+2 0.01913 27 7D-2 0.01399 28 2 O 1S 1.08389 29 2S 0.90890 30 2PX 0.30941 31 2PY 0.28474 32 2PZ 0.38288 33 3S 0.98704 34 3PX 0.66387 35 3PY 0.62781 36 3PZ 0.77565 37 4S 0.91662 38 4PX 0.46631 39 4PY 0.40277 40 4PZ 0.60342 41 5S 0.04665 42 5PX -0.01624 43 5PY -0.03145 44 5PZ -0.00329 45 6D 0 0.00037 46 6D+1 0.00019 47 6D-1 0.00026 48 6D+2 0.00120 49 6D-2 0.00038 50 7D 0 0.00424 51 7D+1 0.00453 52 7D-1 0.00727 53 7D+2 0.01467 54 7D-2 0.00805 55 3 C 1S 1.10340 56 2S 0.88500 57 2PX 0.25571 58 2PY 0.19624 59 2PZ 0.18377 60 3S 0.77869 61 3PX 0.55577 62 3PY 0.44463 63 3PZ 0.44921 64 4S 0.26999 65 4PX 0.05467 66 4PY -0.13290 67 4PZ 0.29487 68 5S 0.03449 69 5PX 0.11420 70 5PY -0.04793 71 5PZ 0.01273 72 6D 0 0.00241 73 6D+1 0.00192 74 6D-1 0.00479 75 6D+2 0.00938 76 6D-2 0.00818 77 7D 0 0.00431 78 7D+1 0.02789 79 7D-1 0.04512 80 7D+2 0.04639 81 7D-2 0.06296 82 4 C 1S 1.10322 83 2S 0.88515 84 2PX 0.23578 85 2PY 0.24145 86 2PZ 0.18035 87 3S 0.77404 88 3PX 0.51137 89 3PY 0.52488 90 3PZ 0.43767 91 4S 0.39276 92 4PX 0.21150 93 4PY 0.19456 94 4PZ 0.35345 95 5S 0.12831 96 5PX 0.04310 97 5PY -0.08392 98 5PZ 0.02492 99 6D 0 0.00173 100 6D+1 0.00112 101 6D-1 0.00155 102 6D+2 0.00529 103 6D-2 0.00519 104 7D 0 0.00254 105 7D+1 0.01399 106 7D-1 0.01846 107 7D+2 0.00827 108 7D-2 0.02022 109 5 C 1S 1.10322 110 2S 0.88515 111 2PX 0.23710 112 2PY 0.24339 113 2PZ 0.17850 114 3S 0.77568 115 3PX 0.51093 116 3PY 0.52915 117 3PZ 0.43431 118 4S 0.38960 119 4PX 0.21048 120 4PY 0.19662 121 4PZ 0.35012 122 5S -0.16713 123 5PX -0.00827 124 5PY -0.07411 125 5PZ 0.01900 126 6D 0 0.00177 127 6D+1 0.00098 128 6D-1 0.00196 129 6D+2 0.00453 130 6D-2 0.00594 131 7D 0 0.00318 132 7D+1 0.00887 133 7D-1 0.02578 134 7D+2 0.01114 135 7D-2 0.01990 136 6 C 1S 1.10342 137 2S 0.88507 138 2PX 0.26246 139 2PY 0.17189 140 2PZ 0.19728 141 3S 0.78397 142 3PX 0.55912 143 3PY 0.38626 144 3PZ 0.47329 145 4S 0.26844 146 4PX 0.05202 147 4PY -0.13107 148 4PZ 0.31052 149 5S 0.23075 150 5PX 0.15932 151 5PY 0.00475 152 5PZ 0.01281 153 6D 0 0.00268 154 6D+1 0.00222 155 6D-1 0.00413 156 6D+2 0.01038 157 6D-2 0.00943 158 7D 0 0.00284 159 7D+1 0.03009 160 7D-1 0.03639 161 7D+2 0.04558 162 7D-2 0.06499 163 7 C 1S 1.10321 164 2S 0.88515 165 2PX 0.23907 166 2PY 0.24014 167 2PZ 0.17986 168 3S 0.77450 169 3PX 0.51344 170 3PY 0.52395 171 3PZ 0.43713 172 4S 0.38692 173 4PX 0.19971 174 4PY 0.21373 175 4PZ 0.35015 176 5S 0.02636 177 5PX 0.01503 178 5PY -0.04431 179 5PZ 0.02055 180 6D 0 0.00176 181 6D+1 0.00139 182 6D-1 0.00160 183 6D+2 0.00527 184 6D-2 0.00514 185 7D 0 0.00321 186 7D+1 0.01508 187 7D-1 0.02014 188 7D+2 0.00846 189 7D-2 0.02228 190 8 C 1S 1.10321 191 2S 0.88513 192 2PX 0.23575 193 2PY 0.23833 194 2PZ 0.18465 195 3S 0.76828 196 3PX 0.50621 197 3PY 0.52510 198 3PZ 0.44474 199 4S 0.40002 200 4PX 0.20291 201 4PY 0.20180 202 4PZ 0.37313 203 5S -0.25253 204 5PX -0.01039 205 5PY 0.02246 206 5PZ 0.03199 207 6D 0 0.00172 208 6D+1 0.00085 209 6D-1 0.00180 210 6D+2 0.00478 211 6D-2 0.00557 212 7D 0 0.00347 213 7D+1 0.00780 214 7D-1 0.02463 215 7D+2 0.01889 216 7D-2 0.01890 217 9 H 1S 0.28051 218 2S 0.52311 219 3S 0.07781 220 4PX 0.01624 221 4PY 0.00536 222 4PZ 0.00697 223 10 H 1S 0.27827 224 2S 0.51976 225 3S 0.07542 226 4PX 0.01182 227 4PY 0.00961 228 4PZ 0.00641 229 11 F 1S 1.07732 230 2S 0.91711 231 2PX 0.43108 232 2PY 0.32626 233 2PZ 0.42487 234 3S 1.07945 235 3PX 0.83370 236 3PY 0.68063 237 3PZ 0.82500 238 4S 0.94000 239 4PX 0.62538 240 4PY 0.48313 241 4PZ 0.61937 242 5S 0.01543 243 5PX 0.03253 244 5PY 0.00083 245 5PZ 0.02399 246 6D 0 0.00011 247 6D+1 0.00000 248 6D-1 0.00012 249 6D+2 0.00031 250 6D-2 0.00014 251 7D 0 0.00193 252 7D+1 0.00012 253 7D-1 0.00416 254 7D+2 0.00541 255 7D-2 0.00312 256 12 H 1S 0.27820 257 2S 0.51946 258 3S 0.07425 259 4PX 0.01601 260 4PY 0.00550 261 4PZ 0.00632 262 13 H 1S 0.27863 263 2S 0.51956 264 3S 0.07866 265 4PX 0.01175 266 4PY 0.00969 267 4PZ 0.00636 268 14 H 1S 0.28243 269 2S 0.49000 270 3S 0.06714 271 4PX 0.00260 272 4PY 0.01532 273 4PZ 0.00515 274 15 H 1S 0.28110 275 2S 0.49256 276 3S 0.07225 277 4PX 0.00644 278 4PY 0.00483 279 4PZ 0.01188 280 16 H 1S 0.28110 281 2S 0.49256 282 3S 0.07225 283 4PX 0.00644 284 4PY 0.00483 285 4PZ 0.01188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859151 0.198004 -0.088053 0.115054 0.026976 -0.010742 2 O 0.198004 8.421216 0.502032 -0.660724 0.019857 -0.036091 3 C -0.088053 0.502032 6.242364 -0.342748 0.383448 -0.895288 4 C 0.115054 -0.660724 -0.342748 7.944969 0.030339 0.692618 5 C 0.026976 0.019857 0.383448 0.030339 6.651342 -0.460305 6 C -0.010742 -0.036091 -0.895288 0.692618 -0.460305 6.330321 7 C -0.019578 0.066713 0.200258 -0.955548 -0.202548 -0.352095 8 C -0.176371 0.060220 -0.106243 -0.913685 -0.682754 0.247723 9 H 0.004212 -0.007950 -0.123320 -0.001676 -0.009004 0.017412 10 H 0.000782 -0.000326 0.020638 -0.028162 0.050663 -0.088145 11 F 0.000065 0.000303 -0.049937 0.032866 -0.306128 0.584432 12 H 0.000187 -0.000608 0.037039 -0.097140 0.479119 -0.103548 13 H 0.000069 0.005567 -0.042961 0.423455 -0.082032 0.009951 14 H 0.406397 -0.052436 0.024993 0.011997 0.000589 -0.000219 15 H 0.414041 -0.032825 -0.048175 -0.007343 -0.000881 0.001510 16 H 0.414041 -0.032825 -0.048175 -0.007343 -0.000881 0.001510 7 8 9 10 11 12 1 C -0.019578 -0.176371 0.004212 0.000782 0.000065 0.000187 2 O 0.066713 0.060220 -0.007950 -0.000326 0.000303 -0.000608 3 C 0.200258 -0.106243 -0.123320 0.020638 -0.049937 0.037039 4 C -0.955548 -0.913685 -0.001676 -0.028162 0.032866 -0.097140 5 C -0.202548 -0.682754 -0.009004 0.050663 -0.306128 0.479119 6 C -0.352095 0.247723 0.017412 -0.088145 0.584432 -0.103548 7 C 6.858054 0.363124 -0.023746 0.467686 -0.304565 0.040175 8 C 0.363124 6.656223 0.479092 -0.081872 0.022620 -0.012978 9 H -0.023746 0.479092 0.584030 -0.006057 -0.000506 0.000110 10 H 0.467686 -0.081872 -0.006057 0.565983 0.000289 -0.000380 11 F -0.304565 0.022620 -0.000506 0.000289 9.371943 0.000574 12 H 0.040175 -0.012978 0.000110 -0.000380 0.000574 0.563264 13 H -0.013847 0.045392 -0.000403 0.000105 -0.000472 -0.006081 14 H -0.002483 -0.018536 0.000200 -0.000002 0.000000 -0.000001 15 H 0.013662 0.033615 -0.001202 0.000041 0.000001 -0.000001 16 H 0.013662 0.033615 -0.001202 0.000041 0.000001 -0.000001 13 14 15 16 1 C 0.000069 0.406397 0.414041 0.414041 2 O 0.005567 -0.052436 -0.032825 -0.032825 3 C -0.042961 0.024993 -0.048175 -0.048175 4 C 0.423455 0.011997 -0.007343 -0.007343 5 C -0.082032 0.000589 -0.000881 -0.000881 6 C 0.009951 -0.000219 0.001510 0.001510 7 C -0.013847 -0.002483 0.013662 0.013662 8 C 0.045392 -0.018536 0.033615 0.033615 9 H -0.000403 0.000200 -0.001202 -0.001202 10 H 0.000105 -0.000002 0.000041 0.000041 11 F -0.000472 0.000000 0.000001 0.000001 12 H -0.006081 -0.000001 -0.000001 -0.000001 13 H 0.565779 -0.000083 0.000105 0.000105 14 H -0.000083 0.547703 -0.027746 -0.027746 15 H 0.000105 -0.027746 0.575942 -0.051683 16 H 0.000105 -0.027746 -0.051683 0.575942 Mulliken charges: 1 1 C -0.144234 2 O -0.450126 3 C 0.334128 4 C -0.236929 5 C 0.102200 6 C 0.060958 7 C -0.148924 8 C 0.050814 9 H 0.090010 10 H 0.098717 11 F -0.351484 12 H 0.100269 13 H 0.095350 14 H 0.137371 15 H 0.130940 16 H 0.130940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255016 2 O -0.450126 3 C 0.334128 4 C -0.141578 5 C 0.202469 6 C 0.060958 7 C -0.050207 8 C 0.140824 11 F -0.351484 Electronic spatial extent (au): = 1327.0187 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5350 Y= 2.0030 Z= -0.0000 Tot= 2.5235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0076 YY= -54.8599 ZZ= -54.9289 XY= 2.4331 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5912 YY= -3.2611 ZZ= -3.3301 XY= 2.4331 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4661 YYY= 24.8834 ZZZ= 0.0000 XYY= 17.4000 XXY= -0.8133 XXZ= -0.0000 XZZ= 0.2239 YZZ= -2.6844 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.4604 YYYY= -1166.1865 ZZZZ= -67.0190 XXXY= -127.9853 XXXZ= -0.0000 YYYX= -117.6363 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -240.7418 XXZZ= -88.6581 YYZZ= -205.7930 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -42.9681 N-N= 4.228820182664D+02 E-N=-1.890482184180D+03 KE= 4.444558566542D+02 Symmetry A' KE= 4.248269520175D+02 Symmetry A" KE= 1.962890463666D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.686249 37.180855 2 O -19.163087 29.127101 3 O -10.254673 15.956846 4 O -10.242069 15.955638 5 O -10.231970 15.957781 6 O -10.187276 15.949012 7 O -10.186693 15.952819 8 O -10.186669 15.952215 9 O -10.183373 15.952083 10 O -1.222688 3.680412 11 O -1.077385 2.549025 12 O -0.871267 1.608633 13 O -0.772795 1.670953 14 O -0.764213 1.788420 15 O -0.707189 1.778953 16 O -0.638027 1.535741 17 O -0.609528 1.947009 18 O -0.557330 1.556259 19 O -0.533527 2.236380 20 O -0.516169 1.673971 21 O -0.481125 1.309244 22 O -0.466997 2.484725 23 O -0.465515 1.274515 24 O -0.449652 1.682611 25 O -0.440262 1.507176 26 O -0.423359 1.753291 27 O -0.404426 2.102885 28 O -0.387777 1.319159 29 O -0.368389 2.140239 30 O -0.343530 1.942653 31 O -0.328358 1.807303 32 O -0.272167 1.125476 33 O -0.229777 1.768546 34 V -0.028662 1.257679 35 V -0.002976 1.558524 36 V -0.002298 0.351238 37 V 0.016783 0.300186 38 V 0.019359 0.307217 39 V 0.031308 0.444489 40 V 0.035626 0.471023 41 V 0.041548 0.277026 42 V 0.047396 0.321061 43 V 0.066535 0.410416 44 V 0.073553 0.316993 45 V 0.077785 0.321585 46 V 0.083423 0.293929 47 V 0.087265 0.387428 48 V 0.102860 0.438164 49 V 0.113496 0.433596 50 V 0.122571 0.512979 51 V 0.124880 0.818609 52 V 0.132162 0.681635 53 V 0.140097 0.571969 54 V 0.141177 0.455431 55 V 0.146853 1.186560 56 V 0.149685 0.748822 57 V 0.158133 0.606558 58 V 0.169144 0.848021 59 V 0.170703 0.914562 60 V 0.177177 0.771255 61 V 0.190955 0.715424 62 V 0.191965 0.738965 63 V 0.201933 0.642618 64 V 0.207534 0.851209 65 V 0.208567 0.707238 66 V 0.214325 0.853341 67 V 0.220819 1.084777 68 V 0.225202 0.723289 69 V 0.234089 0.615441 70 V 0.240268 1.036033 71 V 0.248842 0.853179 72 V 0.258908 0.573932 73 V 0.259356 0.698951 74 V 0.268108 1.073405 75 V 0.276553 0.857875 76 V 0.302046 1.249006 77 V 0.326020 0.803793 78 V 0.332982 0.814484 79 V 0.333262 1.498259 80 V 0.335950 1.246995 81 V 0.348230 1.580069 82 V 0.362623 1.202122 83 V 0.373385 1.018355 84 V 0.381384 1.368388 85 V 0.402975 1.271589 86 V 0.415732 0.875163 87 V 0.438131 1.260064 88 V 0.467424 1.573111 89 V 0.478782 1.403690 90 V 0.488609 1.700076 91 V 0.498742 1.107503 92 V 0.512079 1.489638 93 V 0.522624 1.321624 94 V 0.523240 1.269356 95 V 0.523662 1.848791 96 V 0.550479 1.304312 97 V 0.557934 1.381529 98 V 0.573741 1.414739 99 V 0.575716 1.533326 100 V 0.579993 1.587475 101 V 0.592322 1.614844 102 V 0.608041 1.706843 103 V 0.611862 1.431608 104 V 0.613341 1.822034 105 V 0.636137 1.841854 106 V 0.644414 1.466898 107 V 0.669945 1.527765 108 V 0.677715 1.942087 109 V 0.685613 1.597402 110 V 0.700027 2.023555 111 V 0.706920 2.073968 112 V 0.715374 1.379675 113 V 0.719574 1.976967 114 V 0.746467 1.688982 115 V 0.756182 1.411417 116 V 0.757407 2.270679 117 V 0.770738 2.236073 118 V 0.807343 1.941563 119 V 0.820692 1.597608 120 V 0.823210 2.076302 121 V 0.832549 1.796692 122 V 0.840003 1.664001 123 V 0.850609 1.630053 124 V 0.861237 1.806653 125 V 0.870727 1.507894 126 V 0.878455 1.680850 127 V 0.912018 1.639836 128 V 0.928205 1.792181 129 V 0.971353 1.942086 130 V 0.989589 1.686919 131 V 1.000094 2.017596 132 V 1.039864 1.732882 133 V 1.049338 1.750074 134 V 1.097468 1.933894 135 V 1.117205 1.710620 136 V 1.147132 2.366019 137 V 1.150880 1.950839 138 V 1.171446 1.785937 139 V 1.178436 2.312674 140 V 1.205689 1.952532 141 V 1.218472 2.245745 142 V 1.229020 1.960990 143 V 1.250277 2.323909 144 V 1.299720 2.736511 145 V 1.316814 2.153421 146 V 1.325932 2.653027 147 V 1.330463 2.489676 148 V 1.345006 2.260835 149 V 1.360676 2.275394 150 V 1.372269 2.743501 151 V 1.391060 2.606145 152 V 1.404940 3.336777 153 V 1.407859 2.573572 154 V 1.428855 2.104535 155 V 1.475036 2.887557 156 V 1.482401 2.156879 157 V 1.503715 2.529660 158 V 1.535458 2.747973 159 V 1.559824 2.889595 160 V 1.596675 3.115043 161 V 1.608157 3.118605 162 V 1.630167 2.321884 163 V 1.646712 3.194571 164 V 1.693301 2.453004 165 V 1.736824 3.565748 166 V 1.751912 2.817614 167 V 1.768771 2.595994 168 V 1.791142 3.531562 169 V 1.830412 2.815120 170 V 1.848777 2.755458 171 V 1.877682 3.112024 172 V 1.924199 2.814745 173 V 1.950850 2.930703 174 V 1.984661 2.763177 175 V 2.054063 5.062372 176 V 2.111551 3.098598 177 V 2.132976 3.369625 178 V 2.152893 3.743170 179 V 2.169493 3.499497 180 V 2.179339 3.305941 181 V 2.207162 3.929891 182 V 2.251488 3.862509 183 V 2.292931 4.117759 184 V 2.323584 4.064756 185 V 2.350136 4.549655 186 V 2.374626 4.240257 187 V 2.384099 3.157641 188 V 2.439332 3.940596 189 V 2.440373 3.940605 190 V 2.469051 3.956997 191 V 2.576732 4.228051 192 V 2.612960 5.765627 193 V 2.630469 3.922097 194 V 2.633853 4.472494 195 V 2.651166 3.858032 196 V 2.734689 4.303977 197 V 2.738016 4.235254 198 V 2.756152 4.204243 199 V 2.765971 4.519777 200 V 2.790489 4.319974 201 V 2.838291 6.226011 202 V 2.846097 4.735910 203 V 2.866431 6.232697 204 V 2.866652 4.801943 205 V 2.868739 6.082579 206 V 2.900591 6.081963 207 V 2.972664 4.980383 208 V 3.035603 5.412782 209 V 3.040780 4.683866 210 V 3.079038 5.189242 211 V 3.101167 6.104976 212 V 3.112116 4.861025 213 V 3.118593 5.665352 214 V 3.140917 5.266463 215 V 3.179656 5.452230 216 V 3.208763 5.618418 217 V 3.248290 4.993157 218 V 3.259553 5.522487 219 V 3.288572 5.666468 220 V 3.289947 4.929034 221 V 3.319964 5.192857 222 V 3.325501 5.028942 223 V 3.337910 4.990358 224 V 3.366222 5.825737 225 V 3.389992 5.096257 226 V 3.403966 6.063235 227 V 3.413644 6.294172 228 V 3.438111 5.576655 229 V 3.465605 6.448685 230 V 3.510313 5.735695 231 V 3.556914 6.287455 232 V 3.565209 5.310365 233 V 3.577147 5.322151 234 V 3.590822 5.360661 235 V 3.591547 6.449612 236 V 3.617272 6.548645 237 V 3.617642 5.366001 238 V 3.657956 5.332098 239 V 3.723733 6.331079 240 V 3.745332 6.433401 241 V 3.757258 5.541053 242 V 3.760172 6.230942 243 V 3.833896 6.237325 244 V 3.840340 6.300104 245 V 3.869857 6.445177 246 V 3.911143 6.034905 247 V 3.942364 6.329497 248 V 3.956694 6.615616 249 V 3.966954 6.137354 250 V 4.043078 5.886464 251 V 4.078562 6.430996 252 V 4.129556 5.926004 253 V 4.161405 6.202913 254 V 4.245384 6.358062 255 V 4.435353 6.927178 256 V 4.535467 6.853653 257 V 4.625057 7.263860 258 V 4.792204 7.720232 259 V 4.825766 7.762886 260 V 5.028701 11.808908 261 V 5.259250 8.548382 262 V 5.493677 11.592390 263 V 5.890880 12.099598 264 V 6.336784 15.123608 265 V 6.485750 15.186590 266 V 6.753113 15.326665 267 V 6.977922 10.404022 268 V 7.031627 10.471649 269 V 7.076385 10.514251 270 V 7.438668 10.906377 271 V 7.509517 11.000041 272 V 9.088020 13.759938 273 V 9.146481 13.813977 274 V 9.268035 13.952001 275 V 9.530000 14.183106 276 V 9.737027 14.432403 277 V 23.654803 60.267270 278 V 23.982234 60.377412 279 V 24.004755 60.362683 280 V 24.012597 60.373879 281 V 24.097429 60.426049 282 V 24.127793 60.447861 283 V 24.149900 60.424706 284 V 50.042857 123.680843 285 V 66.861870 163.857752 Total kinetic energy from orbitals= 4.444558566542D+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: C7H7OF 4-fluoroanisole Storage needed: 244935 in NPA, 326038 in NBO ( 104856160 available) GSVD: LWork= 33801 too small for GESVD, short by 59679 words or 59679 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.10811 2 C 1 S Val( 2S) 1.07978 -0.28081 3 C 1 S Ryd( 4S) 0.00191 0.89896 4 C 1 S Ryd( 3S) 0.00004 0.86906 5 C 1 S Ryd( 5S) 0.00000 23.31097 6 C 1 px Val( 2p) 0.80950 -0.08759 7 C 1 px Ryd( 3p) 0.00338 0.62622 8 C 1 px Ryd( 4p) 0.00014 0.92784 9 C 1 px Ryd( 5p) 0.00004 2.30398 10 C 1 py Val( 2p) 1.11699 -0.11856 11 C 1 py Ryd( 3p) 0.00205 0.85997 12 C 1 py Ryd( 4p) 0.00034 0.92175 13 C 1 py Ryd( 5p) 0.00004 2.23728 14 C 1 pz Val( 2p) 1.18229 -0.11976 15 C 1 pz Ryd( 3p) 0.00032 0.63265 16 C 1 pz Ryd( 4p) 0.00052 0.84715 17 C 1 pz Ryd( 5p) 0.00004 2.28167 18 C 1 dxy Ryd( 4d) 0.00102 2.68815 19 C 1 dxy Ryd( 3d) 0.00018 2.65349 20 C 1 dxz Ryd( 4d) 0.00151 2.63196 21 C 1 dxz Ryd( 3d) 0.00005 2.30913 22 C 1 dyz Ryd( 3d) 0.00039 2.42249 23 C 1 dyz Ryd( 4d) 0.00023 2.44744 24 C 1 dx2y2 Ryd( 4d) 0.00108 2.75276 25 C 1 dx2y2 Ryd( 3d) 0.00006 2.55315 26 C 1 dz2 Ryd( 4d) 0.00064 2.69379 27 C 1 dz2 Ryd( 3d) 0.00015 2.68178 28 O 2 S Cor( 1S) 1.99971 -18.96119 29 O 2 S Val( 2S) 1.58916 -0.87252 30 O 2 S Ryd( 3S) 0.00273 1.30015 31 O 2 S Ryd( 4S) 0.00004 1.44238 32 O 2 S Ryd( 5S) 0.00000 49.31065 33 O 2 px Val( 2p) 1.59822 -0.32583 34 O 2 px Ryd( 4p) 0.00328 1.00696 35 O 2 px Ryd( 3p) 0.00056 0.97390 36 O 2 px Ryd( 5p) 0.00005 5.15528 37 O 2 py Val( 2p) 1.48898 -0.32571 38 O 2 py Ryd( 3p) 0.00245 0.82082 39 O 2 py Ryd( 4p) 0.00095 0.82958 40 O 2 py Ryd( 5p) 0.00006 5.05131 41 O 2 pz Val( 2p) 1.84672 -0.31973 42 O 2 pz Ryd( 3p) 0.00319 0.57761 43 O 2 pz Ryd( 4p) 0.00032 0.71685 44 O 2 pz Ryd( 5p) 0.00000 4.94304 45 O 2 dxy Ryd( 3d) 0.00259 1.96335 46 O 2 dxy Ryd( 4d) 0.00010 7.06689 47 O 2 dxz Ryd( 3d) 0.00185 1.55609 48 O 2 dxz Ryd( 4d) 0.00006 6.81520 49 O 2 dyz Ryd( 3d) 0.00104 1.74770 50 O 2 dyz Ryd( 4d) 0.00005 6.90298 51 O 2 dx2y2 Ryd( 3d) 0.00398 2.12204 52 O 2 dx2y2 Ryd( 4d) 0.00007 7.10489 53 O 2 dz2 Ryd( 3d) 0.00223 1.80556 54 O 2 dz2 Ryd( 4d) 0.00001 6.91032 55 C 3 S Cor( 1S) 1.99877 -10.10787 56 C 3 S Val( 2S) 0.82330 -0.13706 57 C 3 S Ryd( 3S) 0.00072 1.24571 58 C 3 S Ryd( 4S) 0.00009 3.23687 59 C 3 S Ryd( 5S) 0.00002 18.54696 60 C 3 px Val( 2p) 1.08919 -0.07355 61 C 3 px Ryd( 4p) 0.00437 1.30434 62 C 3 px Ryd( 3p) 0.00026 0.61111 63 C 3 px Ryd( 5p) 0.00017 2.95402 64 C 3 py Val( 2p) 0.76320 -0.03376 65 C 3 py Ryd( 4p) 0.00838 1.18029 66 C 3 py Ryd( 3p) 0.00013 0.89430 67 C 3 py Ryd( 5p) 0.00008 3.20367 68 C 3 pz Val( 2p) 0.99363 -0.12462 69 C 3 pz Ryd( 4p) 0.00062 0.61551 70 C 3 pz Ryd( 3p) 0.00023 0.49514 71 C 3 pz Ryd( 5p) 0.00006 2.64347 72 C 3 dxy Ryd( 3d) 0.00088 2.66735 73 C 3 dxy Ryd( 4d) 0.00060 3.58301 74 C 3 dxz Ryd( 3d) 0.00036 1.95499 75 C 3 dxz Ryd( 4d) 0.00010 2.56987 76 C 3 dyz Ryd( 3d) 0.00130 2.02883 77 C 3 dyz Ryd( 4d) 0.00010 2.56416 78 C 3 dx2y2 Ryd( 3d) 0.00102 2.58646 79 C 3 dx2y2 Ryd( 4d) 0.00073 3.49554 80 C 3 dz2 Ryd( 3d) 0.00100 2.39246 81 C 3 dz2 Ryd( 4d) 0.00055 2.88301 82 C 4 S Cor( 1S) 1.99907 -10.03688 83 C 4 S Val( 2S) 0.94880 -0.17427 84 C 4 S Ryd( 3S) 0.00135 1.36808 85 C 4 S Ryd( 4S) 0.00009 1.48408 86 C 4 S Ryd( 5S) 0.00001 20.87410 87 C 4 px Val( 2p) 1.12218 -0.06586 88 C 4 px Ryd( 4p) 0.00490 1.07766 89 C 4 px Ryd( 3p) 0.00022 0.70618 90 C 4 px Ryd( 5p) 0.00011 3.22082 91 C 4 py Val( 2p) 1.10828 -0.06305 92 C 4 py Ryd( 4p) 0.00537 1.15312 93 C 4 py Ryd( 3p) 0.00032 0.65303 94 C 4 py Ryd( 5p) 0.00014 3.27369 95 C 4 pz Val( 2p) 1.02471 -0.11868 96 C 4 pz Ryd( 4p) 0.00103 0.54051 97 C 4 pz Ryd( 3p) 0.00045 0.37413 98 C 4 pz Ryd( 5p) 0.00002 2.70363 99 C 4 dxy Ryd( 3d) 0.00084 2.06885 100 C 4 dxy Ryd( 4d) 0.00078 3.70594 101 C 4 dxz Ryd( 3d) 0.00047 1.22480 102 C 4 dxz Ryd( 4d) 0.00006 3.14512 103 C 4 dyz Ryd( 3d) 0.00034 1.24187 104 C 4 dyz Ryd( 4d) 0.00016 3.15551 105 C 4 dx2y2 Ryd( 3d) 0.00080 2.10836 106 C 4 dx2y2 Ryd( 4d) 0.00032 3.67782 107 C 4 dz2 Ryd( 3d) 0.00163 1.79643 108 C 4 dz2 Ryd( 4d) 0.00005 3.43384 109 C 5 S Cor( 1S) 1.99903 -10.03983 110 C 5 S Val( 2S) 0.95725 -0.17963 111 C 5 S Ryd( 3S) 0.00129 1.27705 112 C 5 S Ryd( 4S) 0.00007 2.60960 113 C 5 S Ryd( 5S) 0.00001 19.77065 114 C 5 px Val( 2p) 1.16611 -0.07654 115 C 5 px Ryd( 4p) 0.00456 1.22684 116 C 5 px Ryd( 3p) 0.00029 0.57220 117 C 5 px Ryd( 5p) 0.00010 3.26492 118 C 5 py Val( 2p) 1.08394 -0.06649 119 C 5 py Ryd( 4p) 0.00519 0.95959 120 C 5 py Ryd( 3p) 0.00024 0.74289 121 C 5 py Ryd( 5p) 0.00016 3.30433 122 C 5 pz Val( 2p) 1.02265 -0.12181 123 C 5 pz Ryd( 4p) 0.00113 0.52449 124 C 5 pz Ryd( 3p) 0.00042 0.36059 125 C 5 pz Ryd( 5p) 0.00002 2.70285 126 C 5 dxy Ryd( 3d) 0.00103 2.16734 127 C 5 dxy Ryd( 4d) 0.00058 3.58730 128 C 5 dxz Ryd( 3d) 0.00067 1.29474 129 C 5 dxz Ryd( 4d) 0.00004 3.02820 130 C 5 dyz Ryd( 3d) 0.00035 1.36907 131 C 5 dyz Ryd( 4d) 0.00013 3.08102 132 C 5 dx2y2 Ryd( 3d) 0.00090 2.06839 133 C 5 dx2y2 Ryd( 4d) 0.00045 3.61784 134 C 5 dz2 Ryd( 3d) 0.00157 1.91474 135 C 5 dz2 Ryd( 4d) 0.00004 3.35889 136 C 6 S Cor( 1S) 1.99843 -10.12864 137 C 6 S Val( 2S) 0.83077 -0.15169 138 C 6 S Ryd( 3S) 0.00102 1.57593 139 C 6 S Ryd( 4S) 0.00007 3.39493 140 C 6 S Ryd( 5S) 0.00002 17.63262 141 C 6 px Val( 2p) 1.07663 -0.07038 142 C 6 px Ryd( 4p) 0.00401 1.50680 143 C 6 px Ryd( 3p) 0.00050 0.50194 144 C 6 px Ryd( 5p) 0.00038 2.51962 145 C 6 py Val( 2p) 0.65570 -0.05302 146 C 6 py Ryd( 4p) 0.00970 1.12953 147 C 6 py Ryd( 3p) 0.00048 0.63704 148 C 6 py Ryd( 5p) 0.00019 3.01582 149 C 6 pz Val( 2p) 1.02736 -0.13016 150 C 6 pz Ryd( 4p) 0.00133 0.68978 151 C 6 pz Ryd( 3p) 0.00050 0.33866 152 C 6 pz Ryd( 5p) 0.00012 2.56898 153 C 6 dxy Ryd( 3d) 0.00154 2.75607 154 C 6 dxy Ryd( 4d) 0.00026 3.17117 155 C 6 dxz Ryd( 3d) 0.00040 2.13294 156 C 6 dxz Ryd( 4d) 0.00004 2.30927 157 C 6 dyz Ryd( 3d) 0.00148 2.14047 158 C 6 dyz Ryd( 4d) 0.00016 2.24548 159 C 6 dx2y2 Ryd( 3d) 0.00120 2.70090 160 C 6 dx2y2 Ryd( 4d) 0.00087 3.24904 161 C 6 dz2 Ryd( 3d) 0.00086 2.51908 162 C 6 dz2 Ryd( 4d) 0.00041 2.53205 163 C 7 S Cor( 1S) 1.99904 -10.04024 164 C 7 S Val( 2S) 0.95444 -0.17946 165 C 7 S Ryd( 3S) 0.00169 1.15772 166 C 7 S Ryd( 4S) 0.00008 1.46614 167 C 7 S Ryd( 5S) 0.00001 20.98659 168 C 7 px Val( 2p) 1.13518 -0.07647 169 C 7 px Ryd( 4p) 0.00462 1.09929 170 C 7 px Ryd( 3p) 0.00023 0.70184 171 C 7 px Ryd( 5p) 0.00012 3.17440 172 C 7 py Val( 2p) 1.11289 -0.06746 173 C 7 py Ryd( 4p) 0.00549 1.05281 174 C 7 py Ryd( 3p) 0.00026 0.82267 175 C 7 py Ryd( 5p) 0.00014 3.18422 176 C 7 pz Val( 2p) 1.02695 -0.12231 177 C 7 pz Ryd( 4p) 0.00131 0.50988 178 C 7 pz Ryd( 3p) 0.00037 0.42485 179 C 7 pz Ryd( 5p) 0.00003 2.65377 180 C 7 dxy Ryd( 3d) 0.00080 2.11464 181 C 7 dxy Ryd( 4d) 0.00083 3.61832 182 C 7 dxz Ryd( 3d) 0.00063 1.31771 183 C 7 dxz Ryd( 4d) 0.00004 3.05377 184 C 7 dyz Ryd( 3d) 0.00030 1.32683 185 C 7 dyz Ryd( 4d) 0.00016 3.05961 186 C 7 dx2y2 Ryd( 3d) 0.00112 2.14819 187 C 7 dx2y2 Ryd( 4d) 0.00019 3.61433 188 C 7 dz2 Ryd( 3d) 0.00162 1.91081 189 C 7 dz2 Ryd( 4d) 0.00004 3.36537 190 C 8 S Cor( 1S) 1.99906 -10.04108 191 C 8 S Val( 2S) 0.94677 -0.17748 192 C 8 S Ryd( 3S) 0.00114 1.35710 193 C 8 S Ryd( 4S) 0.00009 1.63328 194 C 8 S Ryd( 5S) 0.00002 20.78526 195 C 8 px Val( 2p) 1.16481 -0.07036 196 C 8 px Ryd( 4p) 0.00446 1.17013 197 C 8 px Ryd( 3p) 0.00039 0.59706 198 C 8 px Ryd( 5p) 0.00010 3.38522 199 C 8 py Val( 2p) 1.07856 -0.06952 200 C 8 py Ryd( 4p) 0.00296 1.05416 201 C 8 py Ryd( 3p) 0.00043 0.77593 202 C 8 py Ryd( 5p) 0.00015 3.36504 203 C 8 pz Val( 2p) 1.06666 -0.12637 204 C 8 pz Ryd( 4p) 0.00159 0.50210 205 C 8 pz Ryd( 3p) 0.00059 0.35937 206 C 8 pz Ryd( 5p) 0.00003 2.76996 207 C 8 dxy Ryd( 3d) 0.00107 2.13347 208 C 8 dxy Ryd( 4d) 0.00055 3.65052 209 C 8 dxz Ryd( 3d) 0.00051 1.25471 210 C 8 dxz Ryd( 4d) 0.00004 3.06666 211 C 8 dyz Ryd( 3d) 0.00027 1.33771 212 C 8 dyz Ryd( 4d) 0.00014 3.13403 213 C 8 dx2y2 Ryd( 3d) 0.00062 2.14588 214 C 8 dx2y2 Ryd( 4d) 0.00057 3.66646 215 C 8 dz2 Ryd( 3d) 0.00153 1.84164 216 C 8 dz2 Ryd( 4d) 0.00004 3.39671 217 H 9 S Val( 1S) 0.78454 0.03571 218 H 9 S Ryd( 2S) 0.00082 1.14491 219 H 9 S Ryd( 3S) 0.00015 1.85669 220 H 9 px Ryd( 2p) 0.00038 2.89666 221 H 9 py Ryd( 2p) 0.00008 2.64455 222 H 9 pz Ryd( 2p) 0.00025 1.94763 223 H 10 S Val( 1S) 0.77638 0.03689 224 H 10 S Ryd( 2S) 0.00080 1.11488 225 H 10 S Ryd( 3S) 0.00015 1.84622 226 H 10 px Ryd( 2p) 0.00025 2.77288 227 H 10 py Ryd( 2p) 0.00020 2.72193 228 H 10 pz Ryd( 2p) 0.00021 1.92809 229 F 11 S Cor( 1S) 1.99993 -24.42752 230 F 11 S Val( 2S) 1.82952 -1.26428 231 F 11 S Ryd( 3S) 0.00054 1.41903 232 F 11 S Ryd( 4S) 0.00011 1.85746 233 F 11 S Ryd( 5S) 0.00000 66.62689 234 F 11 px Val( 2p) 1.96286 -0.41388 235 F 11 px Ryd( 3p) 0.00251 0.57805 236 F 11 px Ryd( 4p) 0.00001 1.52792 237 F 11 px Ryd( 5p) 0.00000 6.39032 238 F 11 py Val( 2p) 1.62639 -0.42367 239 F 11 py Ryd( 3p) 0.00067 0.45941 240 F 11 py Ryd( 4p) 0.00008 1.57194 241 F 11 py Ryd( 5p) 0.00004 6.30652 242 F 11 pz Val( 2p) 1.93307 -0.41368 243 F 11 pz Ryd( 3p) 0.00078 0.44342 244 F 11 pz Ryd( 4p) 0.00008 1.29475 245 F 11 pz Ryd( 5p) 0.00000 6.28881 246 F 11 dxy Ryd( 3d) 0.00114 2.83957 247 F 11 dxy Ryd( 4d) 0.00002 9.46192 248 F 11 dxz Ryd( 3d) 0.00004 2.18142 249 F 11 dxz Ryd( 4d) 0.00000 9.04676 250 F 11 dyz Ryd( 3d) 0.00114 2.40832 251 F 11 dyz Ryd( 4d) 0.00000 9.23689 252 F 11 dx2y2 Ryd( 3d) 0.00155 2.82721 253 F 11 dx2y2 Ryd( 4d) 0.00001 9.46166 254 F 11 dz2 Ryd( 3d) 0.00047 2.38153 255 F 11 dz2 Ryd( 4d) 0.00000 9.20148 256 H 12 S Val( 1S) 0.77525 0.03916 257 H 12 S Ryd( 2S) 0.00071 1.12837 258 H 12 S Ryd( 3S) 0.00015 1.81913 259 H 12 px Ryd( 2p) 0.00035 2.85779 260 H 12 py Ryd( 2p) 0.00010 2.63560 261 H 12 pz Ryd( 2p) 0.00021 1.93017 262 H 13 S Val( 1S) 0.77759 0.04358 263 H 13 S Ryd( 2S) 0.00087 1.43291 264 H 13 S Ryd( 3S) 0.00015 1.61735 265 H 13 px Ryd( 2p) 0.00025 2.77898 266 H 13 py Ryd( 2p) 0.00021 2.73843 267 H 13 pz Ryd( 2p) 0.00021 1.95085 268 H 14 S Val( 1S) 0.80784 0.00912 269 H 14 S Ryd( 2S) 0.00034 0.48650 270 H 14 S Ryd( 3S) 0.00012 2.23714 271 H 14 px Ryd( 2p) 0.00011 1.86326 272 H 14 py Ryd( 2p) 0.00048 2.82680 273 H 14 pz Ryd( 2p) 0.00013 1.80852 274 H 15 S Val( 1S) 0.82889 -0.00682 275 H 15 S Ryd( 2S) 0.00155 0.53358 276 H 15 S Ryd( 3S) 0.00014 2.28300 277 H 15 px Ryd( 2p) 0.00017 2.17198 278 H 15 py Ryd( 2p) 0.00019 1.91689 279 H 15 pz Ryd( 2p) 0.00042 2.45847 280 H 16 S Val( 1S) 0.82889 -0.00682 281 H 16 S Ryd( 2S) 0.00155 0.53358 282 H 16 S Ryd( 3S) 0.00014 2.28300 283 H 16 px Ryd( 2p) 0.00017 2.17198 284 H 16 py Ryd( 2p) 0.00019 1.91689 285 H 16 pz Ryd( 2p) 0.00042 2.45847 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20197 1.99925 4.18856 0.01416 6.20197 O 2 -0.54838 1.99971 6.52308 0.02559 8.54838 C 3 0.31014 1.99877 3.66932 0.02176 5.68986 C 4 -0.22251 1.99907 4.20398 0.01945 6.22251 C 5 -0.24821 1.99903 4.22994 0.01924 6.24821 C 6 0.38558 1.99843 3.59046 0.02553 5.61442 C 7 -0.24858 1.99904 4.22947 0.02007 6.24858 C 8 -0.27313 1.99906 4.25680 0.01727 6.27313 H 9 0.21377 0.00000 0.78454 0.00169 0.78623 H 10 0.22201 0.00000 0.77638 0.00161 0.77799 F 11 -0.36096 1.99993 7.35185 0.00919 9.36096 H 12 0.22323 0.00000 0.77525 0.00152 0.77677 H 13 0.22071 0.00000 0.77759 0.00170 0.77929 H 14 0.19098 0.00000 0.80784 0.00118 0.80902 H 15 0.16865 0.00000 0.82889 0.00246 0.83135 H 16 0.16865 0.00000 0.82889 0.00246 0.83135 ======================================================================= * Total * -0.00000 17.99230 47.82284 0.18486 66.00000 Natural Population -------------------------------------------------------- Core 17.99230 ( 99.9572% of 18) Valence 47.82284 ( 99.6309% of 48) Natural Minimal Basis 65.81514 ( 99.7199% of 66) Natural Rydberg Basis 0.18486 ( 0.2801% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.11)3p( 0.01) O 2 [core]2S( 1.59)2p( 4.93)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.82)2p( 2.85)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.26)4p( 0.01) C 5 [core]2S( 0.96)2p( 3.27)4p( 0.01) C 6 [core]2S( 0.83)2p( 2.76)3d( 0.01)4p( 0.02) C 7 [core]2S( 0.95)2p( 3.28)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.31)4p( 0.01) H 9 1S( 0.78) H 10 1S( 0.78) F 11 [core]2S( 1.83)2p( 5.52) H 12 1S( 0.78) H 13 1S( 0.78) H 14 1S( 0.81) H 15 1S( 0.83) H 16 1S( 0.83) 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 62.66424 3.33576 9 17 0 7 3 3 0.47 2(2) 1.90 62.66424 3.33576 9 17 0 7 3 3 0.47 3(1) 1.80 62.54545 3.45455 9 16 0 8 3 3 0.47 4(2) 1.80 62.54545 3.45455 9 16 0 8 3 3 0.47 5(1) 1.70 63.23171 2.76829 9 17 0 7 2 3 0.42 6(2) 1.70 63.23171 2.76829 9 17 0 7 2 3 0.42 7(1) 1.60 64.49301 1.50699 9 19 0 5 0 3 0.41 8(2) 1.60 64.39489 1.60511 9 19 0 5 0 3 0.47 9(3) 1.60 63.86337 2.13663 9 18 0 6 1 3 0.42 10(4) 1.60 64.49301 1.50699 9 19 0 5 0 3 0.41 11(1) 1.50 64.49301 1.50699 9 19 0 5 0 3 0.41 12(2) 1.50 64.39489 1.60511 9 19 0 5 0 3 0.47 13(3) 1.50 63.86337 2.13663 9 18 0 6 1 3 0.42 14(4) 1.50 64.49301 1.50699 9 19 0 5 0 3 0.41 15(1) 1.60 64.49301 1.50699 9 19 0 5 0 3 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 17.99232 ( 99.957% of 18) Valence Lewis 46.50069 ( 96.876% of 48) ================== ============================ Total Lewis 64.49301 ( 97.717% of 66) ----------------------------------------------------- Valence non-Lewis 1.39596 ( 2.115% of 66) Rydberg non-Lewis 0.11103 ( 0.168% of 66) ================== ============================ Total non-Lewis 1.50699 ( 2.283% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99299) BD ( 1) C 1 - O 2 ( 31.51%) 0.5614* C 1 s( 21.99%)p 3.54( 77.88%)d 0.01( 0.14%) 0.0001 0.4671 -0.0414 -0.0012 -0.0008 -0.7872 0.0578 0.0040 -0.0011 -0.3945 -0.0032 0.0095 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0237 0.0065 0.0000 0.0000 -0.0000 -0.0000 0.0186 0.0061 -0.0191 -0.0046 ( 68.49%) 0.8276* O 2 s( 28.56%)p 2.49( 71.21%)d 0.01( 0.23%) -0.0001 0.5337 -0.0270 -0.0011 -0.0001 0.7723 -0.0019 -0.0090 -0.0023 0.3388 -0.0276 -0.0025 0.0008 0.0000 0.0000 0.0000 0.0000 0.0098 0.0017 0.0000 0.0000 0.0000 0.0000 0.0378 0.0019 -0.0271 0.0008 2. (1.99126) BD ( 1) C 1 - H 14 ( 59.68%) 0.7726* C 1 s( 25.60%)p 2.90( 74.34%)d 0.00( 0.06%) -0.0001 0.5059 -0.0029 0.0028 0.0002 -0.1277 -0.0034 0.0013 0.0008 0.8526 0.0142 0.0031 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0058 -0.0063 -0.0000 -0.0000 0.0000 0.0000 -0.0208 -0.0011 -0.0076 -0.0063 ( 40.32%) 0.6350* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0007 -0.0003 0.0035 -0.0230 0.0000 3. (1.99451) BD ( 1) C 1 - H 15 ( 59.00%) 0.7681* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 0.5125 0.0121 -0.0010 0.0001 0.4230 -0.0056 0.0008 -0.0008 -0.2404 -0.0156 0.0029 -0.0020 0.7068 0.0047 0.0037 0.0007 -0.0096 0.0012 0.0169 0.0029 -0.0071 -0.0054 0.0012 0.0002 0.0120 0.0048 ( 41.00%) 0.6403* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0044 -0.0002 -0.0113 0.0044 -0.0188 4. (1.99451) BD ( 1) C 1 - H 16 ( 59.00%) 0.7681* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 0.5125 0.0121 -0.0010 0.0001 0.4230 -0.0056 0.0008 -0.0008 -0.2404 -0.0156 0.0029 -0.0020 -0.7068 -0.0047 -0.0037 -0.0007 -0.0096 0.0012 -0.0169 -0.0029 0.0071 0.0054 0.0012 0.0002 0.0120 0.0048 ( 41.00%) 0.6403* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0044 -0.0002 -0.0113 0.0044 0.0188 5. (1.99127) BD ( 1) O 2 - C 3 ( 67.66%) 0.8226* O 2 s( 33.56%)p 1.97( 66.23%)d 0.01( 0.20%) 0.0000 -0.5793 0.0063 -0.0027 -0.0000 0.0425 -0.0083 -0.0028 0.0027 0.8126 -0.0118 -0.0082 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0353 0.0036 0.0251 0.0008 ( 32.34%) 0.5687* C 3 s( 24.67%)p 3.05( 75.21%)d 0.00( 0.12%) 0.0002 -0.4964 0.0149 -0.0019 -0.0001 -0.1067 -0.0187 0.0022 -0.0022 -0.8597 0.0366 0.0032 0.0050 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0241 -0.0159 0.0162 -0.0059 6. (1.97264) BD ( 1) C 3 - C 4 ( 50.59%) 0.7112* C 3 s( 36.76%)p 1.72( 63.18%)d 0.00( 0.06%) -0.0002 0.6063 0.0014 -0.0004 -0.0001 -0.7508 0.0040 0.0062 0.0010 -0.2583 -0.0370 0.0047 0.0010 0.0000 0.0000 0.0000 0.0000 0.0090 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0147 -0.0055 -0.0146 -0.0047 ( 49.41%) 0.7030* C 4 s( 34.78%)p 1.87( 65.08%)d 0.00( 0.14%) 0.0002 0.5897 -0.0068 0.0004 0.0013 0.7423 -0.0020 0.0113 0.0030 0.3139 -0.0345 0.0009 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0103 0.0079 0.0000 0.0000 0.0000 0.0000 0.0186 0.0071 -0.0283 0.0026 7. (1.97809) BD ( 1) C 3 - C 8 ( 50.18%) 0.7084* C 3 s( 38.31%)p 1.61( 61.63%)d 0.00( 0.06%) 0.0001 0.6189 0.0048 -0.0007 -0.0002 0.6512 -0.0069 -0.0043 -0.0003 -0.4383 -0.0088 0.0038 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0151 0.0085 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0010 -0.0143 -0.0048 ( 49.82%) 0.7058* C 8 s( 34.92%)p 1.86( 64.94%)d 0.00( 0.13%) 0.0000 0.5909 0.0047 0.0012 0.0014 -0.6045 -0.0056 0.0126 -0.0022 0.5320 -0.0276 -0.0044 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0088 0.0002 -0.0272 0.0029 8. (1.67134) BD ( 2) C 3 - C 8 ( 47.12%) 0.6864* C 3 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 0.0139 0.0130 0.0071 0.0000 -0.0000 0.0073 -0.0023 -0.0183 -0.0022 -0.0000 0.0000 0.0000 0.0000 ( 52.88%) 0.7272* C 8 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 0.9995 0.0198 0.0150 0.0035 -0.0000 -0.0000 -0.0199 -0.0028 0.0047 0.0001 -0.0000 -0.0000 -0.0000 0.0000 9. (1.97173) BD ( 1) C 4 - C 5 ( 49.85%) 0.7060* C 4 s( 36.21%)p 1.76( 63.69%)d 0.00( 0.10%) -0.0000 0.6014 -0.0192 -0.0008 -0.0009 -0.1466 0.0414 0.0025 0.0020 -0.7831 0.0123 -0.0133 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0034 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0113 -0.0254 0.0015 ( 50.15%) 0.7082* C 5 s( 36.28%)p 1.75( 63.59%)d 0.00( 0.13%) -0.0002 0.6020 -0.0188 -0.0001 -0.0004 0.1011 0.0325 -0.0066 0.0027 0.7899 -0.0214 -0.0111 0.0020 0.0000 0.0000 0.0000 0.0000 0.0152 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0098 -0.0267 0.0029 10. (1.71457) BD ( 2) C 4 - C 5 ( 50.07%) 0.7076* C 4 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 0.9993 0.0209 -0.0209 0.0006 0.0000 0.0000 0.0128 -0.0022 -0.0145 -0.0077 0.0000 0.0000 0.0000 0.0000 ( 49.93%) 0.7066* C 5 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 0.9993 0.0225 0.0190 0.0008 0.0000 0.0000 0.0163 0.0002 0.0107 0.0071 0.0000 0.0000 0.0000 0.0000 11. (1.97643) BD ( 1) C 4 - H 13 ( 61.03%) 0.7812* C 4 s( 28.89%)p 2.46( 71.07%)d 0.00( 0.04%) 0.0003 -0.5371 -0.0212 -0.0001 0.0004 0.6522 0.0073 -0.0023 -0.0016 -0.5340 -0.0063 -0.0031 0.0039 0.0000 0.0000 0.0000 0.0000 0.0115 0.0121 0.0000 0.0000 0.0000 0.0000 0.0019 -0.0030 0.0115 0.0024 ( 38.97%) 0.6243* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0006 -0.0153 0.0143 0.0000 12. (1.97964) BD ( 1) C 5 - C 6 ( 50.14%) 0.7081* C 5 s( 34.24%)p 1.92( 65.62%)d 0.00( 0.14%) 0.0000 0.5851 -0.0057 -0.0004 0.0008 0.6158 0.0096 -0.0126 0.0030 -0.5246 0.0390 0.0018 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0212 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0000 -0.0270 0.0031 ( 49.86%) 0.7061* C 6 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.05%) 0.0000 0.6222 0.0048 -0.0011 0.0003 -0.6483 0.0181 0.0031 0.0010 0.4373 0.0186 -0.0111 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0169 0.0058 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0011 -0.0129 -0.0033 13. (1.97679) BD ( 1) C 5 - H 12 ( 61.15%) 0.7820* C 5 s( 29.33%)p 2.41( 70.62%)d 0.00( 0.05%) 0.0003 -0.5412 -0.0197 0.0000 0.0004 0.7801 0.0048 0.0001 -0.0031 0.3124 0.0067 -0.0018 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0095 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0074 0.0125 0.0011 ( 38.85%) 0.6233* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0009 -0.0187 -0.0079 0.0000 14. (1.98012) BD ( 1) C 6 - C 7 ( 49.81%) 0.7058* C 6 s( 39.10%)p 1.56( 60.84%)d 0.00( 0.05%) 0.0000 0.6253 0.0039 -0.0001 0.0004 0.7482 -0.0123 -0.0062 -0.0001 0.2187 0.0226 -0.0090 0.0021 0.0000 0.0000 0.0000 0.0000 0.0099 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0156 -0.0040 -0.0124 -0.0023 ( 50.19%) 0.7084* C 7 s( 34.56%)p 1.89( 65.30%)d 0.00( 0.14%) 0.0000 0.5879 -0.0044 -0.0001 0.0014 -0.7450 0.0028 0.0116 -0.0034 -0.3102 0.0399 -0.0023 0.0017 0.0000 0.0000 0.0000 0.0000 0.0110 0.0076 0.0000 0.0000 0.0000 0.0000 0.0214 0.0060 -0.0273 0.0031 15. (1.68698) BD ( 2) C 6 - C 7 ( 50.03%) 0.7073* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 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 0.9992 0.0257 0.0178 0.0089 0.0000 0.0000 0.0115 -0.0011 0.0183 0.0110 0.0000 0.0000 0.0000 0.0000 ( 49.97%) 0.7069* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 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 0.9993 0.0237 0.0180 0.0018 0.0000 0.0000 -0.0242 -0.0018 0.0041 -0.0014 0.0000 0.0000 0.0000 0.0000 16. (1.99541) BD ( 1) C 6 - F 11 ( 27.28%) 0.5223* C 6 s( 21.92%)p 3.55( 77.86%)d 0.01( 0.22%) -0.0002 0.4678 -0.0194 0.0020 -0.0019 -0.1372 0.0072 0.0029 0.0021 -0.8702 0.0440 0.0187 0.0132 0.0000 0.0000 0.0000 0.0000 0.0106 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0326 0.0202 -0.0213 0.0098 ( 72.72%) 0.8528* F 11 s( 30.25%)p 2.30( 69.63%)d 0.00( 0.12%) 0.0000 0.5499 -0.0071 0.0064 -0.0000 0.1308 -0.0020 0.0002 -0.0005 0.8240 -0.0121 0.0014 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0095 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0295 -0.0010 -0.0169 -0.0010 17. (1.96983) BD ( 1) C 7 - C 8 ( 49.97%) 0.7069* C 7 s( 36.13%)p 1.76( 63.74%)d 0.00( 0.13%) -0.0002 0.6006 -0.0235 -0.0003 -0.0008 0.1476 -0.0375 0.0023 -0.0016 0.7835 -0.0108 -0.0127 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0081 -0.0269 0.0033 ( 50.03%) 0.7073* C 8 s( 35.92%)p 1.78( 63.97%)d 0.00( 0.11%) -0.0001 0.5990 0.0184 -0.0012 -0.0008 -0.1105 -0.0320 0.0080 -0.0018 -0.7910 0.0256 0.0099 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0118 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0118 -0.0263 0.0027 18. (1.97663) BD ( 1) C 7 - H 10 ( 61.09%) 0.7816* C 7 s( 29.18%)p 2.42( 70.77%)d 0.00( 0.05%) -0.0003 0.5398 0.0222 0.0001 -0.0005 0.6487 0.0033 0.0013 -0.0028 -0.5355 -0.0074 0.0017 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0047 0.0004 -0.0131 -0.0008 ( 38.91%) 0.6238* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0009 -0.0154 0.0136 0.0000 19. (1.97598) BD ( 1) C 8 - H 9 ( 60.70%) 0.7791* C 8 s( 29.02%)p 2.44( 70.94%)d 0.00( 0.05%) -0.0003 0.5384 -0.0186 -0.0004 -0.0007 0.7878 0.0030 -0.0005 -0.0027 0.2976 0.0082 -0.0037 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0110 0.0069 0.0000 0.0000 0.0000 0.0000 0.0070 0.0102 -0.0118 -0.0021 ( 39.30%) 0.6269* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0007 -0.0194 -0.0072 0.0000 20. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -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 21. (1.99971) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 22. (1.99878) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 -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 23. (1.99907) CR ( 1) C 4 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 24. (1.99903) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -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 25. (1.99844) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 26. (1.99904) CR ( 1) C 7 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 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 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. (1.99906) CR ( 1) C 8 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 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 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. (1.99993) CR ( 1) F 11 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 29. (1.96385) LP ( 1) O 2 s( 37.90%)p 1.64( 61.97%)d 0.00( 0.13%) -0.0002 0.6153 0.0206 -0.0009 0.0000 -0.6305 -0.0096 -0.0058 -0.0017 0.4711 0.0075 0.0063 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0325 -0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0097 0.0013 0.0116 0.0006 30. (1.84955) LP ( 2) O 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0064 0.0037 -0.0006 0.0000 0.0000 0.0311 -0.0023 -0.0226 -0.0002 0.0000 0.0000 0.0000 0.0000 31. (1.98979) LP ( 1) F 11 s( 69.75%)p 0.43( 30.24%)d 0.00( 0.01%) -0.0002 0.8351 0.0039 -0.0030 0.0000 -0.0882 0.0006 0.0003 -0.0003 -0.5428 0.0039 0.0015 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 -0.0000 0.0042 0.0003 32. (1.97269) LP ( 2) F 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0017 -0.0004 -0.0000 0.0000 0.9872 0.0074 0.0015 0.0005 -0.1578 -0.0012 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0216 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0071 -0.0004 0.0001 -0.0000 33. (1.93408) LP ( 3) F 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0024 -0.0014 0.0003 0.0000 0.0000 0.0035 -0.0001 0.0224 -0.0007 0.0000 0.0000 0.0000 0.0000 34. (0.00256) RY*( 1) C 1 s( 20.63%)p 2.48( 51.22%)d 1.36( 28.15%) -0.0000 0.0071 0.4537 0.0127 -0.0149 -0.0547 -0.3879 0.1735 0.0794 0.0042 -0.5281 -0.2075 0.0184 0.0000 0.0000 0.0000 0.0000 -0.3709 0.1694 0.0000 0.0000 -0.0000 -0.0000 0.3163 -0.0810 0.0662 0.0653 35. (0.00197) RY*( 2) C 1 s( 0.00%)p 1.00( 27.52%)d 2.63( 72.48%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0192 0.1871 0.4892 0.0215 -0.0000 0.0000 0.7146 -0.1115 0.3413 -0.2919 0.0000 0.0000 0.0000 0.0000 36. (0.00158) RY*( 3) C 1 s( 2.87%)p31.80( 91.25%)d 2.05( 5.88%) -0.0000 0.0223 0.1640 0.0269 -0.0241 -0.0374 -0.7687 0.1193 0.0576 -0.0346 0.5408 -0.0307 0.0898 -0.0000 -0.0000 -0.0000 -0.0000 0.1276 -0.0700 -0.0000 -0.0000 0.0000 0.0000 -0.1850 0.0523 0.0081 -0.0251 37. (0.00041) RY*( 4) C 1 s( 8.57%)p 6.41( 54.94%)d 4.26( 36.49%) -0.0000 -0.0030 0.2161 -0.1975 -0.0009 -0.0131 -0.1697 -0.1106 -0.0078 0.0016 -0.4617 0.5418 0.0378 0.0000 0.0000 0.0000 0.0000 0.4610 -0.1598 0.0000 0.0000 -0.0000 -0.0000 -0.2400 -0.0996 0.0936 -0.2248 38. (0.00031) RY*( 5) C 1 s( 0.00%)p 1.00( 92.14%)d 0.09( 7.86%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0004 0.8112 -0.3764 0.3488 -0.0000 0.0000 -0.1246 -0.0187 0.1699 -0.1842 0.0000 0.0000 0.0000 0.0000 39. (0.00014) RY*( 6) C 1 s( 11.56%)p 2.85( 32.95%)d 4.80( 55.49%) 0.0000 0.0010 0.3254 -0.0984 -0.0030 0.0045 0.2010 0.0582 0.2021 0.0093 0.3842 0.2569 -0.1765 -0.0000 -0.0000 -0.0000 -0.0000 0.0715 -0.1344 -0.0000 -0.0000 0.0000 0.0000 0.6187 -0.1912 0.2583 -0.2139 40. (0.00005) RY*( 7) C 1 s( 3.66%)p17.29( 63.27%)d 9.04( 33.07%) 41. (0.00001) RY*( 8) C 1 s( 89.98%)p 0.04( 3.64%)d 0.07( 6.38%) 42. (0.00001) RY*( 9) C 1 s( 1.57%)p61.27( 95.92%)d 1.61( 2.51%) 43. (0.00000) RY*(10) C 1 s( 48.58%)p 0.42( 20.39%)d 0.64( 31.04%) 44. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 64.60%)d 0.55( 35.40%) 45. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 46. (0.00001) RY*(13) C 1 s( 7.57%)p 9.38( 71.02%)d 2.83( 21.41%) 47. (0.00000) RY*(14) C 1 s( 0.50%)p 6.94( 3.48%)d99.99( 96.02%) 48. (0.00000) RY*(15) C 1 s( 2.03%)p41.83( 84.75%)d 6.53( 13.22%) 49. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 50. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 51. (0.00001) RY*(18) C 1 s( 0.00%)p 1.00( 6.13%)d15.32( 93.87%) 52. (0.00000) RY*(19) C 1 s( 93.40%)p 0.07( 6.41%)d 0.00( 0.19%) 53. (0.00000) RY*(20) C 1 s( 3.02%)p 4.22( 12.74%)d27.90( 84.24%) 54. (0.00000) RY*(21) C 1 s( 3.57%)p 0.59( 2.09%)d26.45( 94.34%) 55. (0.00000) RY*(22) C 1 s( 2.37%)p 2.67( 6.32%)d38.58( 91.31%) 56. (0.00433) RY*( 1) O 2 s( 16.59%)p 4.91( 81.37%)d 0.12( 2.04%) -0.0000 0.0032 0.4070 -0.0155 -0.0024 0.0255 -0.8140 -0.1164 0.0389 -0.0087 0.3576 -0.0829 0.0235 -0.0000 -0.0000 -0.0000 -0.0000 -0.0407 -0.1237 -0.0000 -0.0000 -0.0000 -0.0000 0.0316 0.0317 0.0357 0.0128 57. (0.00340) RY*( 2) O 2 s( 0.00%)p 1.00( 98.04%)d 0.02( 1.96%) 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 -0.0020 0.9552 -0.2600 0.0213 0.0000 0.0000 -0.0205 -0.0698 0.1196 -0.0003 0.0000 0.0000 0.0000 0.0000 58. (0.00107) RY*( 3) O 2 s( 0.78%)p99.99( 82.41%)d21.58( 16.81%) 0.0000 0.0184 0.0837 0.0162 0.0135 0.0060 0.2853 0.2338 -0.0824 -0.0046 0.3845 -0.7299 -0.0226 -0.0000 -0.0000 -0.0000 -0.0000 -0.0808 -0.0543 -0.0000 -0.0000 -0.0000 -0.0000 0.2472 0.1040 0.2926 -0.0325 59. (0.00075) RY*( 4) O 2 s( 6.24%)p13.61( 84.93%)d 1.41( 8.83%) -0.0000 -0.0043 0.2374 0.0778 0.0019 -0.0158 -0.0404 -0.4905 0.0863 -0.0302 -0.6233 -0.4573 -0.0298 -0.0000 -0.0000 -0.0000 -0.0000 0.2517 -0.0213 -0.0000 -0.0000 -0.0000 -0.0000 0.1537 0.0172 -0.0131 -0.0197 60. (0.00028) RY*( 5) O 2 s( 0.74%)p76.34( 56.15%)d58.62( 43.12%) 0.0000 0.0162 0.0777 0.0269 0.0184 -0.0159 -0.2326 0.4846 -0.0460 0.0053 -0.5061 -0.0765 -0.0906 -0.0000 -0.0000 -0.0000 -0.0000 -0.5878 0.0716 -0.0000 -0.0000 -0.0000 -0.0000 0.0888 -0.2370 0.1281 -0.0077 61. (0.00016) RY*( 6) O 2 s( 0.00%)p 1.00( 35.87%)d 1.79( 64.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.1889 0.5680 -0.0205 0.0000 0.0000 -0.3284 -0.2852 -0.4946 -0.4555 0.0000 0.0000 0.0000 0.0000 62. (0.00015) RY*( 7) O 2 s( 52.61%)p 0.20( 10.66%)d 0.70( 36.74%) -0.0000 -0.0005 0.6696 0.2787 -0.0041 0.0261 0.3140 -0.0038 -0.0478 0.0280 0.0556 0.0165 0.0289 -0.0000 -0.0000 -0.0000 -0.0000 -0.2421 0.1850 -0.0000 -0.0000 -0.0000 -0.0000 -0.4033 0.1527 -0.2939 0.0473 63. (0.00010) RY*( 8) O 2 s( 0.00%)p 1.00( 12.54%)d 6.98( 87.46%) 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 0.0265 0.0783 0.3400 -0.0542 0.0000 0.0000 -0.6788 0.4483 0.2701 0.3740 0.0000 0.0000 0.0000 0.0000 64. (0.00004) RY*( 9) O 2 s( 12.55%)p 5.87( 73.70%)d 1.10( 13.75%) 65. (0.00004) RY*(10) O 2 s( 15.77%)p 1.60( 25.25%)d 3.74( 58.98%) 66. (0.00004) RY*(11) O 2 s( 4.33%)p 4.93( 21.31%)d17.19( 74.36%) 67. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 68. (0.00001) RY*(13) O 2 s( 78.34%)p 0.16( 12.92%)d 0.11( 8.74%) 69. (0.00000) RY*(14) O 2 s( 2.53%)p 1.48( 3.74%)d36.99( 93.72%) 70. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 50.31%)d 0.99( 49.69%) 71. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 1.12%)d88.07( 98.88%) 72. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 2.52%)d38.63( 97.48%) 73. (0.00001) RY*(18) O 2 s( 2.38%)p20.12( 47.79%)d20.98( 49.83%) 74. (0.00000) RY*(19) O 2 s( 0.88%)p99.99( 93.28%)d 6.62( 5.83%) 75. (0.00001) RY*(20) O 2 s( 6.16%)p 0.95( 5.84%)d14.29( 88.00%) 76. (0.00000) RY*(21) O 2 s( 99.82%)p 0.00( 0.13%)d 0.00( 0.05%) 77. (0.00000) RY*(22) O 2 s( 0.28%)p 3.92( 1.10%)d99.99( 98.63%) 78. (0.00666) RY*( 1) C 3 s( 0.48%)p99.99( 96.59%)d 6.15( 2.93%) 0.0000 0.0445 -0.0420 0.0203 -0.0247 -0.0207 -0.3564 0.0226 0.0521 0.0189 0.9122 0.0458 -0.0253 0.0000 0.0000 0.0000 0.0000 -0.0901 -0.0351 0.0000 -0.0000 -0.0000 -0.0000 -0.0914 0.1031 0.0049 0.0306 79. (0.00400) RY*( 2) C 3 s( 0.23%)p99.99( 93.80%)d25.63( 5.97%) -0.0000 -0.0067 0.0384 0.0261 -0.0112 0.0061 -0.9087 0.0699 0.0180 0.0149 -0.3216 0.0008 -0.0576 -0.0000 0.0000 0.0000 0.0000 0.1445 -0.0787 -0.0000 0.0000 0.0000 0.0000 0.1343 -0.1138 0.0359 0.0182 80. (0.00163) RY*( 3) C 3 s( 16.03%)p 0.15( 2.36%)d 5.09( 81.61%) 0.0000 0.0155 0.3762 0.1347 0.0196 -0.0073 0.0182 -0.0424 0.0616 0.0159 0.0012 0.1134 -0.0669 0.0000 0.0000 0.0000 0.0000 -0.4278 0.2157 0.0000 -0.0000 -0.0000 -0.0000 0.1383 -0.2641 0.5080 0.4895 81. (0.00147) RY*( 4) C 3 s( 0.00%)p 1.00( 10.14%)d 8.86( 89.86%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0165 0.2287 -0.2181 -0.0360 -0.0000 0.0000 0.0971 0.1216 0.9342 -0.0401 -0.0000 0.0000 0.0000 0.0000 82. (0.00074) RY*( 5) C 3 s( 31.78%)p 0.11( 3.49%)d 2.04( 64.73%) -0.0000 -0.0020 0.5612 -0.0540 -0.0015 0.0027 0.0230 0.0386 -0.0488 0.0139 -0.0001 -0.1581 0.0728 -0.0000 0.0000 0.0000 0.0000 -0.2041 -0.4759 -0.0000 0.0000 0.0000 0.0000 0.3902 0.4563 -0.1118 -0.0781 83. (0.00062) RY*( 6) C 3 s( 0.60%)p54.49( 32.89%)d99.99( 66.51%) -0.0000 0.0053 -0.0525 0.0562 -0.0093 0.0068 0.0671 0.4348 -0.3636 0.0001 0.0172 -0.0262 -0.0463 0.0000 0.0000 0.0000 0.0000 -0.1641 -0.5936 0.0000 -0.0000 -0.0000 -0.0000 -0.2706 -0.4594 0.0352 0.0160 84. (0.00047) RY*( 7) C 3 s( 0.00%)p 1.00( 2.21%)d44.35( 97.79%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0049 -0.1283 -0.0745 0.0041 0.0000 -0.0000 0.9054 -0.3712 -0.0255 0.1406 0.0000 -0.0000 -0.0000 -0.0000 85. (0.00034) RY*( 8) C 3 s( 28.66%)p 0.65( 18.50%)d 1.84( 52.83%) 0.0000 -0.0017 0.5245 -0.1064 -0.0154 -0.0059 -0.0430 -0.3300 0.1897 0.0084 0.0455 -0.1893 -0.0173 0.0000 -0.0000 -0.0000 -0.0000 -0.0663 0.0886 -0.0000 0.0000 0.0000 0.0000 -0.3190 -0.4647 -0.2993 -0.3299 86. (0.00031) RY*( 9) C 3 s( 0.00%)p 1.00( 84.52%)d 0.18( 15.48%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0155 0.8959 -0.1226 0.1649 -0.0000 0.0000 -0.0241 -0.2357 -0.1977 0.2442 0.0000 -0.0000 -0.0000 -0.0000 87. (0.00012) RY*(10) C 3 s( 8.92%)p 2.44( 21.73%)d 7.77( 69.34%) -0.0000 0.0041 0.0305 0.2941 -0.0422 0.0076 0.1191 -0.0950 -0.2955 0.0225 0.1927 0.0814 -0.2500 0.0000 0.0000 0.0000 0.0000 0.2887 0.0739 0.0000 -0.0000 -0.0000 -0.0000 0.6492 -0.3742 -0.1355 -0.1575 88. (0.00009) RY*(11) C 3 s( 0.00%)p 1.00( 18.20%)d 4.49( 81.80%) 89. (0.00010) RY*(12) C 3 s( 22.18%)p 0.49( 10.82%)d 3.02( 66.99%) -0.0000 0.0154 0.3354 -0.3291 -0.0286 0.0066 0.0608 -0.0547 -0.2681 -0.0088 0.0862 -0.0431 -0.1424 -0.0000 -0.0000 -0.0000 -0.0000 0.6714 -0.0429 -0.0000 0.0000 0.0000 0.0000 -0.2091 0.0846 0.3649 0.1825 90. (0.00007) RY*(13) C 3 s( 24.90%)p 2.21( 55.06%)d 0.80( 20.04%) 91. (0.00003) RY*(14) C 3 s( 24.84%)p 2.36( 58.70%)d 0.66( 16.46%) 92. (0.00003) RY*(15) C 3 s( 22.96%)p 2.29( 52.68%)d 1.06( 24.36%) 93. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 7.09%)d13.11( 92.91%) 94. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 79.11%)d 0.26( 20.89%) 95. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 98.77%)d 0.01( 1.23%) 96. (0.00001) RY*(19) C 3 s( 28.91%)p 1.88( 54.38%)d 0.58( 16.71%) 97. (0.00001) RY*(20) C 3 s( 4.70%)p18.54( 87.05%)d 1.76( 8.25%) 98. (0.00000) RY*(21) C 3 s( 82.22%)p 0.13( 10.53%)d 0.09( 7.25%) 99. (0.00000) RY*(22) C 3 s( 2.84%)p 0.49( 1.39%)d33.76( 95.78%) 100. (0.00575) RY*( 1) C 4 s( 0.15%)p99.99( 88.79%)d73.53( 11.06%) -0.0000 0.0166 0.0183 0.0296 0.0045 0.0237 -0.5501 -0.0551 -0.0519 -0.0098 0.7584 0.0577 -0.0189 0.0000 0.0000 0.0000 0.0000 0.1596 -0.2683 0.0000 0.0000 0.0000 0.0000 -0.0487 0.0431 -0.0899 0.0289 101. (0.00270) RY*( 2) C 4 s( 1.02%)p94.90( 96.59%)d 2.35( 2.39%) 0.0000 0.0099 0.0966 0.0257 -0.0091 -0.0194 -0.7617 -0.0814 0.0255 -0.0399 -0.5929 -0.1085 0.1150 -0.0000 -0.0000 -0.0000 -0.0000 0.0667 -0.1008 -0.0000 -0.0000 -0.0000 -0.0000 0.0585 -0.0744 -0.0172 0.0038 102. (0.00078) RY*( 3) C 4 s( 0.00%)p 1.00( 68.54%)d 0.46( 31.46%) 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 -0.0160 0.7888 -0.2485 0.0335 0.0000 0.0000 -0.4840 -0.0315 0.1089 -0.2599 0.0000 0.0000 0.0000 0.0000 103. (0.00074) RY*( 4) C 4 s( 41.83%)p 0.21( 8.58%)d 1.19( 49.60%) -0.0000 0.0039 0.6435 -0.0585 0.0264 0.0050 0.2346 -0.0154 -0.1307 -0.0105 -0.0835 0.0191 0.0771 0.0000 0.0000 0.0000 0.0000 0.6185 -0.3053 0.0000 0.0000 0.0000 0.0000 -0.0701 0.0317 0.0971 -0.0702 104. (0.00039) RY*( 5) C 4 s( 0.00%)p 1.00( 15.68%)d 5.38( 84.32%) 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 0.0111 0.2580 0.2383 0.1825 0.0000 0.0000 0.1879 0.3984 0.6631 0.4577 0.0000 0.0000 0.0000 0.0000 105. (0.00039) RY*( 6) C 4 s( 11.19%)p 3.14( 35.08%)d 4.80( 53.73%) 0.0000 -0.0075 0.2852 0.1714 -0.0339 -0.0007 -0.0867 0.2868 0.2007 -0.0107 -0.0046 0.3134 0.3499 0.0000 0.0000 0.0000 0.0000 -0.0964 0.3293 0.0000 0.0000 0.0000 0.0000 -0.3458 0.4645 -0.2682 0.1109 106. (0.00019) RY*( 7) C 4 s( 27.23%)p 0.91( 24.70%)d 1.77( 48.08%) -0.0000 0.0100 0.4980 0.1398 -0.0677 0.0094 -0.0789 0.1848 -0.3935 -0.0232 0.0844 0.1948 -0.0777 0.0000 0.0000 0.0000 0.0000 -0.4538 0.1050 0.0000 0.0000 0.0000 0.0000 0.4726 -0.1086 0.1682 -0.0198 107. (0.00017) RY*( 8) C 4 s( 0.00%)p 1.00( 24.82%)d 3.03( 75.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0211 0.4655 -0.0372 0.1721 0.0000 0.0000 0.4122 -0.1211 -0.5857 0.4735 0.0000 0.0000 0.0000 0.0000 108. (0.00013) RY*( 9) C 4 s( 46.74%)p 0.28( 13.30%)d 0.85( 39.95%) 0.0000 0.0033 -0.3256 0.5968 0.0723 -0.0228 -0.0135 0.1529 -0.0234 -0.0047 -0.0516 0.3194 -0.0606 0.0000 0.0000 0.0000 0.0000 0.4714 0.1524 0.0000 0.0000 0.0000 0.0000 0.3576 0.0672 0.0994 -0.1087 109. (0.00011) RY*(10) C 4 s( 6.31%)p 1.42( 8.96%)d13.42( 84.73%) -0.0000 0.0315 -0.0407 0.2392 -0.0571 0.0180 -0.0610 -0.1013 -0.1022 0.0037 0.0592 -0.1158 0.2188 0.0000 0.0000 0.0000 0.0000 -0.1314 0.0464 0.0000 0.0000 0.0000 0.0000 -0.4110 0.0801 0.7271 -0.3518 110. (0.00005) RY*(11) C 4 s( 18.00%)p 2.03( 36.48%)d 2.53( 45.52%) 111. (0.00002) RY*(12) C 4 s( 3.08%)p14.55( 44.81%)d16.92( 52.11%) 112. (0.00002) RY*(13) C 4 s( 8.62%)p 7.91( 68.18%)d 2.69( 23.20%) 113. (0.00002) RY*(14) C 4 s( 25.62%)p 1.97( 50.55%)d 0.93( 23.83%) 114. (0.00002) RY*(15) C 4 s( 0.00%)p 1.00( 90.68%)d 0.10( 9.32%) 115. (0.00002) RY*(16) C 4 s( 15.47%)p 4.16( 64.39%)d 1.30( 20.14%) 116. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 92.57%)d 0.08( 7.43%) 117. (0.00000) RY*(18) C 4 s( 86.53%)p 0.13( 11.53%)d 0.02( 1.94%) 118. (0.00001) RY*(19) C 4 s( 7.57%)p 5.29( 40.07%)d 6.91( 52.36%) 119. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 5.53%)d17.08( 94.47%) 120. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 2.23%)d43.78( 97.77%) 121. (0.00000) RY*(22) C 4 s( 0.77%)p10.66( 8.16%)d99.99( 91.08%) 122. (0.00521) RY*( 1) C 5 s( 0.38%)p99.99( 84.83%)d38.42( 14.79%) 0.0000 0.0191 0.0548 0.0179 0.0125 0.0280 -0.7153 0.0919 -0.0488 -0.0032 -0.5674 -0.0169 0.0534 -0.0000 -0.0000 -0.0000 -0.0000 -0.1219 0.2352 -0.0000 -0.0000 -0.0000 -0.0000 -0.1579 0.2165 -0.0727 0.0243 123. (0.00268) RY*( 2) C 5 s( 0.11%)p99.99( 98.25%)d15.30( 1.64%) 0.0000 0.0076 0.0208 0.0212 -0.0115 -0.0122 -0.5833 0.0931 -0.0116 0.0411 0.7796 -0.1036 -0.1147 0.0000 0.0000 0.0000 0.0000 -0.0321 0.1013 0.0000 0.0000 0.0000 0.0000 0.0551 -0.0137 -0.0388 0.0193 124. (0.00071) RY*( 3) C 5 s( 0.00%)p 1.00( 63.11%)d 0.58( 36.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0131 0.7625 0.2179 0.0462 0.0000 0.0000 -0.5553 0.1493 -0.0581 0.1866 0.0000 0.0000 0.0000 0.0000 125. (0.00069) RY*( 4) C 5 s( 54.32%)p 0.16( 8.58%)d 0.68( 37.10%) 0.0000 0.0039 0.7349 -0.0522 0.0206 0.0073 0.2191 0.0046 -0.0848 0.0151 0.1200 -0.0095 -0.1256 0.0000 0.0000 0.0000 0.0000 -0.3749 0.1871 0.0000 0.0000 0.0000 0.0000 -0.3485 0.2393 0.1088 -0.0702 126. (0.00051) RY*( 5) C 5 s( 0.00%)p 1.00( 5.96%)d15.78( 94.04%) 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 -0.0016 -0.2173 -0.0214 -0.1092 0.0000 0.0000 -0.2899 -0.0916 0.8258 0.4074 0.0000 0.0000 0.0000 0.0000 127. (0.00027) RY*( 6) C 5 s( 36.17%)p 0.60( 21.82%)d 1.16( 42.01%) 0.0000 0.0089 0.5287 0.2830 -0.0445 0.0170 -0.1751 -0.1458 -0.1584 0.0217 -0.0675 0.3606 0.0765 0.0000 0.0000 0.0000 0.0000 0.2519 -0.2761 0.0000 0.0000 0.0000 0.0000 0.5219 -0.0282 0.0843 0.0153 128. (0.00020) RY*( 7) C 5 s( 7.30%)p 7.21( 52.58%)d 5.50( 40.13%) -0.0000 -0.0098 -0.0513 0.2625 -0.0367 -0.0116 -0.0959 -0.3471 0.2571 -0.0021 -0.0405 0.0454 -0.5711 -0.0000 -0.0000 -0.0000 -0.0000 -0.0598 -0.4903 -0.0000 -0.0000 -0.0000 -0.0000 -0.2833 0.1286 -0.2399 0.0542 129. (0.00018) RY*( 8) C 5 s( 0.00%)p 1.00( 43.66%)d 1.29( 56.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 0.5616 -0.3056 0.1659 0.0000 0.0000 0.4409 -0.2626 0.4450 -0.3194 0.0000 0.0000 0.0000 0.0000 130. (0.00012) RY*( 9) C 5 s( 26.83%)p 1.62( 43.48%)d 1.11( 29.69%) 0.0000 0.0048 -0.2885 0.4248 0.0683 -0.0167 -0.0006 -0.0062 -0.3304 0.0073 0.1036 0.5044 0.2452 -0.0000 -0.0000 -0.0000 -0.0000 -0.4528 -0.0523 -0.0000 -0.0000 -0.0000 -0.0000 -0.2257 -0.1140 0.0581 -0.1475 131. (0.00007) RY*(10) C 5 s( 2.20%)p19.07( 41.90%)d25.43( 55.90%) 132. (0.00005) RY*(11) C 5 s( 3.22%)p 5.41( 17.44%)d24.62( 79.34%) 133. (0.00001) RY*(12) C 5 s( 5.39%)p 6.66( 35.92%)d10.88( 58.68%) 134. (0.00001) RY*(13) C 5 s( 15.14%)p 4.97( 75.18%)d 0.64( 9.68%) 135. (0.00001) RY*(14) C 5 s( 8.94%)p 3.54( 31.61%)d 6.65( 59.45%) 136. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 137. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 1.57%)d62.85( 98.43%) 138. (0.00001) RY*(17) C 5 s( 52.51%)p 0.83( 43.79%)d 0.07( 3.70%) 139. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 3.58%)d26.96( 96.42%) 140. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 97.77%)d 0.02( 2.23%) 141. (0.00001) RY*(20) C 5 s( 5.54%)p 5.34( 29.56%)d11.72( 64.90%) 142. (0.00000) RY*(21) C 5 s( 81.40%)p 0.14( 11.11%)d 0.09( 7.49%) 143. (0.00000) RY*(22) C 5 s( 0.70%)p 5.92( 4.12%)d99.99( 95.18%) 144. (0.00787) RY*( 1) C 6 s( 2.64%)p35.87( 94.84%)d 0.95( 2.52%) -0.0000 0.0440 0.1562 0.0044 -0.0097 -0.0041 -0.1598 0.0073 0.0076 -0.0212 -0.9569 0.0736 0.0337 -0.0000 -0.0000 -0.0000 -0.0000 0.0366 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.1004 0.0143 -0.0789 -0.0857 145. (0.00398) RY*( 2) C 6 s( 0.02%)p99.99( 92.99%)d99.99( 6.99%) -0.0000 -0.0003 -0.0046 0.0146 0.0025 -0.0251 -0.9278 0.0532 0.2035 0.0034 0.1517 -0.0077 -0.0330 -0.0000 -0.0000 -0.0000 -0.0000 0.2470 -0.0260 -0.0000 -0.0000 -0.0000 -0.0000 0.0855 -0.0140 0.0167 0.0207 146. (0.00177) RY*( 3) C 6 s( 0.00%)p 1.00( 21.38%)d 3.68( 78.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.4009 -0.2301 0.0053 0.0000 0.0000 0.1901 0.0172 0.8454 0.1875 0.0000 0.0000 0.0000 0.0000 147. (0.00166) RY*( 4) C 6 s( 16.51%)p 1.15( 18.92%)d 3.91( 64.58%) 0.0000 0.0132 0.3940 0.0978 0.0113 0.0035 -0.1367 0.2551 -0.1717 -0.0302 -0.0059 -0.2368 0.1374 0.0000 0.0000 0.0000 0.0000 -0.4722 0.2039 0.0000 0.0000 0.0000 0.0000 0.0372 -0.4301 0.3518 0.2668 148. (0.00156) RY*( 5) C 6 s( 9.33%)p 3.22( 30.05%)d 6.50( 60.63%) 0.0000 0.0087 0.3018 0.0451 0.0060 -0.0138 0.2170 -0.4075 0.2744 -0.0195 -0.0468 -0.0889 0.0370 0.0000 0.0000 0.0000 0.0000 0.5461 -0.0055 0.0000 0.0000 0.0000 0.0000 0.3242 -0.3326 0.2433 0.1820 149. (0.00059) RY*( 6) C 6 s( 29.71%)p 0.03( 0.89%)d 2.34( 69.41%) 0.0000 -0.0024 0.5388 -0.0814 0.0102 -0.0009 -0.0088 -0.0148 0.0048 -0.0097 0.0417 0.0808 -0.0135 0.0000 0.0000 0.0000 0.0000 -0.1806 -0.2174 0.0000 0.0000 0.0000 0.0000 0.3982 0.6621 0.0456 0.1232 150. (0.00048) RY*( 7) C 6 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 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 -0.0066 -0.0131 -0.0221 0.0010 0.0000 0.0000 0.9317 -0.2846 -0.2222 0.0280 0.0000 0.0000 0.0000 0.0000 151. (0.00030) RY*( 8) C 6 s( 0.12%)p99.99( 33.98%)d99.99( 65.91%) 0.0000 -0.0005 0.0333 -0.0062 0.0029 -0.0010 0.0797 0.4686 -0.3198 -0.0003 -0.0084 -0.0931 0.0527 0.0000 0.0000 0.0000 0.0000 0.4900 0.5838 0.0000 0.0000 0.0000 0.0000 0.1641 0.2262 -0.0036 -0.0024 152. (0.00025) RY*( 9) C 6 s( 0.00%)p 1.00( 76.09%)d 0.31( 23.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.7770 -0.2035 0.3395 0.0000 0.0000 0.0706 -0.1012 0.3640 -0.3023 0.0000 0.0000 0.0000 0.0000 153. (0.00017) RY*(10) C 6 s( 39.21%)p 0.27( 10.44%)d 1.28( 50.34%) 0.0000 -0.0169 0.5357 -0.2278 -0.2302 -0.0004 -0.0060 -0.0570 -0.0064 -0.0089 0.1680 -0.2688 -0.0240 -0.0000 -0.0000 -0.0000 -0.0000 0.0457 0.0529 -0.0000 -0.0000 -0.0000 -0.0000 -0.2120 -0.1641 -0.4533 -0.4703 154. (0.00013) RY*(11) C 6 s( 20.15%)p 0.28( 5.57%)d 3.69( 74.29%) 0.0000 -0.0034 -0.2265 0.3763 -0.0923 -0.0053 -0.0109 -0.0191 -0.0127 -0.0322 -0.0832 -0.2135 -0.0381 0.0000 0.0000 0.0000 0.0000 -0.2169 0.0296 0.0000 0.0000 0.0000 0.0000 0.7051 -0.1384 -0.3194 -0.2769 155. (0.00003) RY*(12) C 6 s( 76.32%)p 0.08( 6.33%)d 0.23( 17.34%) 156. (0.00003) RY*(13) C 6 s( 6.91%)p12.97( 89.70%)d 0.49( 3.39%) 157. (0.00001) RY*(14) C 6 s( 4.11%)p18.59( 76.47%)d 4.72( 19.42%) 158. (0.00001) RY*(15) C 6 s( 0.51%)p62.42( 32.11%)d99.99( 67.37%) 159. (0.00001) RY*(16) C 6 s( 1.22%)p80.16( 98.04%)d 0.60( 0.73%) 160. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 161. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 14.06%)d 6.11( 85.94%) 162. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 163. (0.00000) RY*(20) C 6 s( 85.25%)p 0.08( 6.93%)d 0.09( 7.82%) 164. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 165. (0.00000) RY*(22) C 6 s( 8.24%)p 0.34( 2.82%)d10.80( 88.94%) 166. (0.00537) RY*( 1) C 7 s( 0.39%)p99.99( 85.87%)d35.01( 13.73%) 0.0000 0.0194 0.0543 0.0238 0.0059 -0.0258 0.5601 -0.0729 0.0567 0.0085 -0.7311 0.0150 0.0326 -0.0000 -0.0000 -0.0000 -0.0000 0.1817 -0.3097 -0.0000 -0.0000 -0.0000 -0.0000 -0.0451 0.0299 -0.0697 0.0253 167. (0.00286) RY*( 2) C 7 s( 0.47%)p99.99( 98.07%)d 3.14( 1.46%) 0.0000 0.0061 0.0614 0.0278 -0.0093 0.0247 0.7638 -0.1007 -0.0244 0.0369 0.6052 -0.0842 -0.1058 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0514 0.0000 0.0000 0.0000 0.0000 0.0661 -0.0780 -0.0303 0.0160 168. (0.00084) RY*( 3) C 7 s( 0.00%)p 1.00( 79.12%)d 0.26( 20.88%) 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 -0.0178 0.8672 0.1580 0.1183 0.0000 0.0000 0.1864 -0.1507 -0.3877 -0.0309 0.0000 0.0000 0.0000 0.0000 169. (0.00083) RY*( 4) C 7 s( 59.90%)p 0.13( 7.64%)d 0.54( 32.46%) 0.0000 0.0022 0.7711 -0.0658 0.0075 -0.0030 -0.1692 0.0389 -0.0079 0.0205 0.1387 -0.0364 -0.1589 0.0000 0.0000 0.0000 0.0000 0.4858 -0.2338 0.0000 0.0000 0.0000 0.0000 -0.0945 0.1432 0.0529 -0.0412 170. (0.00055) RY*( 5) C 7 s( 0.00%)p 1.00( 2.32%)d42.13( 97.68%) 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 0.0179 -0.0100 0.0696 -0.1339 0.0000 0.0000 0.7738 0.1044 0.2518 0.5511 0.0000 0.0000 0.0000 0.0000 171. (0.00026) RY*( 6) C 7 s( 36.38%)p 0.57( 20.77%)d 1.18( 42.85%) 0.0000 0.0043 0.4847 0.3552 -0.0521 -0.0089 0.1174 0.2614 0.0853 0.0236 -0.1328 0.3115 -0.0553 -0.0000 -0.0000 -0.0000 -0.0000 -0.5091 0.2974 -0.0000 -0.0000 -0.0000 -0.0000 0.2256 0.1606 -0.0303 0.0567 172. (0.00019) RY*( 7) C 7 s( 6.55%)p 6.55( 42.94%)d 7.71( 50.50%) -0.0000 -0.0190 -0.1528 0.2045 -0.0012 0.0099 0.0397 0.1757 -0.4467 -0.0140 -0.0484 -0.1259 -0.4230 -0.0000 -0.0000 -0.0000 -0.0000 0.1809 0.2868 -0.0000 -0.0000 -0.0000 -0.0000 -0.2872 0.3068 -0.4416 0.1360 173. (0.00016) RY*( 8) C 7 s( 0.00%)p 1.00( 30.35%)d 2.29( 69.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 0.4408 -0.3008 0.1365 0.0000 0.0000 -0.1052 0.2903 0.7558 -0.1731 0.0000 0.0000 0.0000 0.0000 174. (0.00012) RY*( 9) C 7 s( 26.83%)p 1.57( 42.11%)d 1.16( 31.06%) 0.0000 0.0034 -0.2428 0.4570 0.0229 0.0169 0.0286 0.1924 0.3766 -0.0010 0.1149 0.4746 0.0514 0.0000 0.0000 0.0000 0.0000 0.5229 0.1142 0.0000 0.0000 0.0000 0.0000 -0.0328 -0.0688 0.0173 -0.1343 175. (0.00007) RY*(10) C 7 s( 2.37%)p19.45( 46.05%)d21.78( 51.58%) 176. (0.00006) RY*(11) C 7 s( 1.90%)p16.52( 31.43%)d35.03( 66.66%) 177. (0.00000) RY*(12) C 7 s( 0.00%)p 1.00( 97.66%)d 0.02( 2.34%) 178. (0.00001) RY*(13) C 7 s( 44.08%)p 1.20( 52.88%)d 0.07( 3.04%) 179. (0.00001) RY*(14) C 7 s( 12.15%)p 1.64( 19.93%)d 5.59( 67.92%) 180. (0.00001) RY*(15) C 7 s( 3.79%)p 6.45( 24.46%)d18.92( 71.75%) 181. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 32.69%)d 2.06( 67.31%) 182. (0.00001) RY*(17) C 7 s( 7.71%)p 9.96( 76.72%)d 2.02( 15.57%) 183. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 2.94%)d33.02( 97.06%) 184. (0.00001) RY*(19) C 7 s( 3.20%)p12.62( 40.38%)d17.63( 56.42%) 185. (0.00000) RY*(20) C 7 s( 0.00%)p 1.00( 54.97%)d 0.82( 45.03%) 186. (0.00000) RY*(21) C 7 s( 92.40%)p 0.06( 5.26%)d 0.03( 2.34%) 187. (0.00000) RY*(22) C 7 s( 2.01%)p 2.82( 5.67%)d46.02( 92.33%) 188. (0.00449) RY*( 1) C 8 s( 0.21%)p99.99( 85.66%)d66.28( 14.12%) 0.0000 -0.0184 0.0337 -0.0257 0.0003 0.0169 -0.8728 0.1633 -0.0437 0.0141 -0.2564 0.0037 0.0099 -0.0000 0.0000 0.0000 0.0000 0.1295 -0.2472 -0.0000 -0.0000 0.0000 0.0000 0.1227 -0.2118 0.0572 -0.0124 189. (0.00162) RY*( 2) C 8 s( 1.02%)p96.01( 98.37%)d 0.59( 0.60%) -0.0000 -0.0082 0.1003 -0.0054 0.0089 -0.0149 -0.2649 0.0155 0.0767 0.0345 0.9078 -0.1511 -0.2429 0.0000 -0.0000 -0.0000 -0.0000 -0.0048 0.0174 0.0000 0.0000 -0.0000 -0.0000 0.0675 0.0173 0.0266 -0.0115 190. (0.00120) RY*( 3) C 8 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0178 0.8991 0.3002 0.0687 0.0000 0.0000 0.2719 -0.0533 0.1262 -0.0618 0.0000 0.0000 0.0000 -0.0000 191. (0.00072) RY*( 4) C 8 s( 29.15%)p 0.61( 17.75%)d 1.82( 53.09%) 0.0000 -0.0008 0.5342 0.0583 -0.0525 0.0049 0.2764 -0.1043 -0.0596 0.0029 -0.0275 -0.2930 0.0103 0.0000 0.0000 0.0000 0.0000 0.4547 -0.3024 -0.0000 -0.0000 0.0000 0.0000 0.3747 -0.2817 -0.0987 0.0566 192. (0.00049) RY*( 5) C 8 s( 0.00%)p 1.00( 15.03%)d 5.65( 84.97%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0085 0.1260 -0.3261 0.1675 -0.0000 -0.0000 -0.3357 -0.0914 0.7056 0.4804 0.0000 0.0000 0.0000 -0.0000 193. (0.00037) RY*( 6) C 8 s( 16.74%)p 2.95( 49.40%)d 2.02( 33.86%) 0.0000 -0.0045 0.3837 -0.1353 0.0423 0.0080 -0.0282 -0.0584 -0.1272 0.0110 -0.0363 0.6292 -0.2762 0.0000 0.0000 0.0000 0.0000 -0.1304 0.4318 -0.0000 -0.0000 0.0000 0.0000 0.3061 -0.1970 -0.0255 0.0447 194. (0.00026) RY*( 7) C 8 s( 45.55%)p 0.19( 8.54%)d 1.01( 45.91%) 0.0000 -0.0045 0.6717 -0.0423 0.0499 0.0179 -0.1045 0.0332 -0.2310 0.0145 -0.0578 -0.1227 0.0335 0.0000 0.0000 0.0000 0.0000 -0.1831 -0.0079 -0.0000 -0.0000 0.0000 0.0000 -0.6100 0.2278 -0.0221 -0.0313 195. (0.00022) RY*( 8) C 8 s( 0.00%)p 1.00( 18.69%)d 4.35( 81.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0218 -0.1705 -0.3958 -0.0276 -0.0000 -0.0000 0.7422 -0.3176 0.3261 -0.2346 -0.0000 -0.0000 -0.0000 0.0000 196. (0.00018) RY*( 9) C 8 s( 20.79%)p 2.64( 54.92%)d 1.17( 24.29%) -0.0000 -0.0088 0.0134 0.4544 0.0336 -0.0013 0.0899 0.5457 -0.2624 0.0019 0.1162 0.3964 0.0626 -0.0000 -0.0000 -0.0000 -0.0000 0.2046 -0.2396 0.0000 0.0000 -0.0000 -0.0000 0.0913 0.3637 -0.0550 0.0103 197. (0.00010) RY*(10) C 8 s( 31.58%)p 0.16( 5.16%)d 2.00( 63.26%) 198. (0.00007) RY*(11) C 8 s( 9.98%)p 0.85( 8.44%)d 8.17( 81.58%) 199. (0.00004) RY*(12) C 8 s( 8.57%)p 4.39( 37.61%)d 6.28( 53.82%) 200. (0.00004) RY*(13) C 8 s( 11.72%)p 5.65( 66.23%)d 1.88( 22.05%) 201. (0.00003) RY*(14) C 8 s( 0.00%)p 1.00( 32.18%)d 2.11( 67.82%) 202. (0.00002) RY*(15) C 8 s( 11.49%)p 2.86( 32.91%)d 4.84( 55.60%) 203. (0.00001) RY*(16) C 8 s( 16.19%)p 3.10( 50.22%)d 2.07( 33.59%) 204. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 95.30%)d 0.05( 4.70%) 205. (0.00001) RY*(18) C 8 s( 0.00%)p 1.00( 44.30%)d 1.26( 55.70%) 206. (0.00000) RY*(19) C 8 s( 0.00%)p 1.00( 4.20%)d22.82( 95.80%) 207. (0.00001) RY*(20) C 8 s( 10.88%)p 6.41( 69.72%)d 1.78( 19.41%) 208. (0.00000) RY*(21) C 8 s( 85.16%)p 0.17( 14.12%)d 0.01( 0.72%) 209. (0.00000) RY*(22) C 8 s( 1.10%)p 0.98( 1.08%)d88.63( 97.82%) 210. (0.00083) RY*( 1) H 9 s( 99.30%)p 0.01( 0.70%) -0.0016 0.9965 0.0025 0.0281 -0.0788 0.0000 211. (0.00025) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 212. (0.00016) RY*( 3) H 9 s( 96.00%)p 0.04( 4.00%) 0.0029 -0.0109 0.9798 0.1964 -0.0375 0.0000 213. (0.00006) RY*( 4) H 9 s( 4.17%)p22.96( 95.83%) 214. (0.00003) RY*( 5) H 9 s( 0.56%)p99.99( 99.44%) 215. (0.00080) RY*( 1) H 10 s( 99.84%)p 0.00( 0.16%) -0.0015 0.9992 -0.0005 0.0003 0.0395 0.0000 216. (0.00021) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 217. (0.00016) RY*( 3) H 10 s( 89.13%)p 0.12( 10.87%) 0.0059 0.0097 0.9440 0.2311 -0.2350 0.0000 218. (0.00004) RY*( 4) H 10 s( 5.39%)p17.56( 94.61%) 219. (0.00005) RY*( 5) H 10 s( 5.67%)p16.62( 94.33%) 220. (0.00249) RY*( 1) F 11 s( 0.06%)p99.99( 98.41%)d25.45( 1.53%) -0.0000 -0.0000 0.0229 0.0088 0.0001 0.0052 -0.9779 0.0227 0.0244 -0.0008 0.1630 -0.0011 -0.0094 -0.0000 -0.0000 -0.0000 -0.0000 0.0953 0.0699 -0.0000 -0.0000 -0.0000 -0.0000 0.0275 0.0244 -0.0003 0.0006 221. (0.00099) RY*( 2) F 11 s( 0.00%)p 1.00( 82.31%)d 0.21( 17.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.8779 0.2245 0.0430 0.0000 0.0000 -0.0708 -0.0079 -0.4101 -0.0608 0.0000 0.0000 0.0000 0.0000 222. (0.00052) RY*( 3) F 11 s( 55.99%)p 0.75( 41.98%)d 0.04( 2.03%) -0.0000 0.0043 0.7194 0.2057 0.0056 0.0023 0.1204 -0.0367 0.0019 0.0166 0.6085 -0.1825 0.0047 0.0000 0.0000 0.0000 0.0000 -0.0256 -0.0044 0.0000 0.0000 0.0000 0.0000 0.1391 -0.0073 0.0163 0.0011 223. (0.00038) RY*( 4) F 11 s( 38.95%)p 1.39( 54.21%)d 0.18( 6.84%) 0.0000 -0.0033 0.6181 0.0860 -0.0106 -0.0018 -0.0901 0.0336 0.0144 -0.0062 -0.6510 0.3157 0.0959 -0.0000 -0.0000 -0.0000 -0.0000 0.0254 0.0097 -0.0000 -0.0000 -0.0000 -0.0000 0.0533 -0.0580 -0.2449 0.0385 224. (0.00006) RY*( 5) F 11 s( 0.07%)p32.42( 2.25%)d99.99( 97.68%) 225. (0.00003) RY*( 6) F 11 s( 0.00%)p 1.00( 95.62%)d 0.05( 4.38%) 226. (0.00004) RY*( 7) F 11 s( 2.79%)p24.90( 69.53%)d 9.91( 27.68%) 227. (0.00000) RY*( 8) F 11 s( 92.70%)p 0.01( 0.63%)d 0.07( 6.67%) 228. (0.00000) RY*( 9) F 11 s( 0.87%)p99.99( 98.76%)d 0.42( 0.37%) 229. (0.00000) RY*(10) F 11 s( 0.01%)p99.99( 99.10%)d75.57( 0.89%) 230. (0.00000) RY*(11) F 11 s( 0.02%)p99.99( 99.08%)d59.45( 0.90%) 231. (0.00000) RY*(12) F 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 232. (0.00000) RY*(13) F 11 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.02%) 233. (0.00000) RY*(14) F 11 s( 0.01%)p 1.00( 1.00%)d99.46( 99.00%) 234. (0.00001) RY*(15) F 11 s( 0.00%)p 1.00( 1.42%)d69.34( 98.58%) 235. (0.00000) RY*(16) F 11 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 236. (0.00000) RY*(17) F 11 s( 0.00%)p 1.00( 20.03%)d 3.99( 79.97%) 237. (0.00000) RY*(18) F 11 s( 0.00%)p 1.00( 0.68%)d99.99( 99.32%) 238. (0.00001) RY*(19) F 11 s( 6.52%)p 4.27( 27.85%)d10.06( 65.62%) 239. (0.00000) RY*(20) F 11 s( 0.16%)p 6.24( 0.99%)d99.99( 98.85%) 240. (0.00001) RY*(21) F 11 s( 1.87%)p 3.14( 5.87%)d49.34( 92.26%) 241. (0.00000) RY*(22) F 11 s( 0.05%)p 9.72( 0.48%)d99.99( 99.47%) 242. (0.00071) RY*( 1) H 12 s( 99.98%)p 0.00( 0.02%) -0.0012 0.9999 0.0002 0.0074 0.0137 0.0000 243. (0.00021) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 244. (0.00016) RY*( 3) H 12 s( 87.58%)p 0.14( 12.42%) 0.0063 0.0044 0.9358 -0.3084 -0.1705 0.0000 245. (0.00004) RY*( 4) H 12 s( 2.64%)p36.82( 97.36%) 246. (0.00005) RY*( 5) H 12 s( 9.84%)p 9.16( 90.16%) 247. (0.00088) RY*( 1) H 13 s( 99.77%)p 0.00( 0.23%) -0.0025 0.9988 -0.0007 0.0323 -0.0356 0.0000 248. (0.00021) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 249. (0.00016) RY*( 3) H 13 s( 92.38%)p 0.08( 7.62%) 0.0046 0.0122 0.9611 -0.2631 0.0835 0.0000 250. (0.00004) RY*( 4) H 13 s( 0.79%)p99.99( 99.21%) 251. (0.00005) RY*( 5) H 13 s( 7.10%)p13.08( 92.90%) 252. (0.00036) RY*( 1) H 14 s( 93.54%)p 0.07( 6.46%) 0.0001 0.9663 0.0400 0.2540 0.0102 0.0000 253. (0.00016) RY*( 2) H 14 s( 67.52%)p 0.48( 32.48%) -0.0094 -0.1486 0.8081 0.4520 -0.3471 0.0000 254. (0.00013) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 255. (0.00006) RY*( 4) H 14 s( 34.66%)p 1.88( 65.34%) 256. (0.00002) RY*( 5) H 14 s( 4.33%)p22.09( 95.67%) 257. (0.00161) RY*( 1) H 15 s( 97.38%)p 0.03( 2.62%) 0.0027 0.9868 0.0042 0.0730 0.0916 -0.1118 258. (0.00021) RY*( 2) H 15 s( 43.78%)p 1.28( 56.22%) -0.0021 -0.0525 0.6596 -0.0792 0.7370 0.1133 259. (0.00010) RY*( 3) H 15 s( 9.73%)p 9.27( 90.27%) -0.0083 -0.1209 0.2875 0.5496 -0.0885 -0.7699 260. (0.00008) RY*( 4) H 15 s( 47.89%)p 1.09( 52.11%) 261. (0.00004) RY*( 5) H 15 s( 1.27%)p77.88( 98.73%) 262. (0.00161) RY*( 1) H 16 s( 97.38%)p 0.03( 2.62%) 0.0027 0.9868 0.0042 0.0730 0.0916 0.1118 263. (0.00021) RY*( 2) H 16 s( 43.78%)p 1.28( 56.22%) -0.0021 -0.0525 0.6596 -0.0792 0.7370 -0.1133 264. (0.00010) RY*( 3) H 16 s( 9.73%)p 9.27( 90.27%) -0.0083 -0.1209 0.2875 0.5496 -0.0885 0.7699 265. (0.00008) RY*( 4) H 16 s( 47.89%)p 1.09( 52.11%) 266. (0.00004) RY*( 5) H 16 s( 1.27%)p77.88( 98.73%) 267. (0.00888) BD*( 1) C 1 - O 2 ( 68.49%) 0.8276* C 1 s( 21.99%)p 3.54( 77.88%)d 0.01( 0.14%) 0.0001 0.4671 -0.0414 -0.0012 -0.0008 -0.7872 0.0578 0.0040 -0.0011 -0.3945 -0.0032 0.0095 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0237 0.0065 0.0000 0.0000 -0.0000 -0.0000 0.0186 0.0061 -0.0191 -0.0046 ( 31.51%) -0.5614* O 2 s( 28.56%)p 2.49( 71.21%)d 0.01( 0.23%) -0.0001 0.5337 -0.0270 -0.0011 -0.0001 0.7723 -0.0019 -0.0090 -0.0023 0.3388 -0.0276 -0.0025 0.0008 0.0000 0.0000 0.0000 0.0000 0.0098 0.0017 0.0000 0.0000 0.0000 0.0000 0.0378 0.0019 -0.0271 0.0008 268. (0.00919) BD*( 1) C 1 - H 14 ( 40.32%) 0.6350* C 1 s( 25.60%)p 2.90( 74.34%)d 0.00( 0.06%) 0.0001 -0.5059 0.0029 -0.0028 -0.0002 0.1277 0.0034 -0.0013 -0.0008 -0.8526 -0.0142 -0.0031 0.0019 0.0000 0.0000 0.0000 0.0000 0.0058 0.0063 0.0000 0.0000 -0.0000 -0.0000 0.0208 0.0011 0.0076 0.0063 ( 59.68%) -0.7726* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0007 0.0003 -0.0035 0.0230 -0.0000 269. (0.01946) BD*( 1) C 1 - H 15 ( 41.00%) 0.6403* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) -0.0000 -0.5125 -0.0121 0.0010 -0.0001 -0.4230 0.0056 -0.0008 0.0008 0.2404 0.0156 -0.0029 0.0020 -0.7068 -0.0047 -0.0037 -0.0007 0.0096 -0.0012 -0.0169 -0.0029 0.0071 0.0054 -0.0012 -0.0002 -0.0120 -0.0048 ( 59.00%) -0.7681* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0044 0.0002 0.0113 -0.0044 0.0188 270. (0.01946) BD*( 1) C 1 - H 16 ( 41.00%) 0.6403* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) -0.0000 -0.5125 -0.0121 0.0010 -0.0001 -0.4230 0.0056 -0.0008 0.0008 0.2404 0.0156 -0.0029 0.0020 0.7068 0.0047 0.0037 0.0007 0.0096 -0.0012 0.0169 0.0029 -0.0071 -0.0054 -0.0012 -0.0002 -0.0120 -0.0048 ( 59.00%) -0.7681* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0044 0.0002 0.0113 -0.0044 -0.0188 271. (0.03033) BD*( 1) O 2 - C 3 ( 32.34%) 0.5687* O 2 s( 33.56%)p 1.97( 66.23%)d 0.01( 0.20%) -0.0000 0.5793 -0.0063 0.0027 0.0000 -0.0425 0.0083 0.0028 -0.0027 -0.8126 0.0118 0.0082 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0125 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0353 -0.0036 -0.0251 -0.0008 ( 67.66%) -0.8226* C 3 s( 24.67%)p 3.05( 75.21%)d 0.00( 0.12%) -0.0002 0.4964 -0.0149 0.0019 0.0001 0.1067 0.0187 -0.0022 0.0022 0.8597 -0.0366 -0.0032 -0.0050 -0.0000 -0.0000 -0.0000 -0.0000 0.0075 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0241 0.0159 -0.0162 0.0059 272. (0.02248) BD*( 1) C 3 - C 4 ( 49.41%) 0.7030* C 3 s( 36.76%)p 1.72( 63.18%)d 0.00( 0.06%) 0.0002 -0.6063 -0.0014 0.0004 0.0001 0.7508 -0.0040 -0.0062 -0.0010 0.2583 0.0370 -0.0047 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0090 0.0064 -0.0000 -0.0000 -0.0000 -0.0000 -0.0147 0.0055 0.0146 0.0047 ( 50.59%) -0.7112* C 4 s( 34.78%)p 1.87( 65.08%)d 0.00( 0.14%) -0.0002 -0.5897 0.0068 -0.0004 -0.0013 -0.7423 0.0020 -0.0113 -0.0030 -0.3139 0.0345 -0.0009 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0103 -0.0079 -0.0000 -0.0000 -0.0000 -0.0000 -0.0186 -0.0071 0.0283 -0.0026 273. (0.02855) BD*( 1) C 3 - C 8 ( 49.82%) 0.7058* C 3 s( 38.31%)p 1.61( 61.63%)d 0.00( 0.06%) -0.0001 -0.6189 -0.0048 0.0007 0.0002 -0.6512 0.0069 0.0043 0.0003 0.4383 0.0088 -0.0038 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0151 -0.0085 -0.0000 -0.0000 -0.0000 -0.0000 -0.0080 0.0010 0.0143 0.0048 ( 50.18%) -0.7084* C 8 s( 34.92%)p 1.86( 64.94%)d 0.00( 0.13%) -0.0000 -0.5909 -0.0047 -0.0012 -0.0014 0.6045 0.0056 -0.0126 0.0022 -0.5320 0.0276 0.0044 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0199 0.0099 -0.0000 -0.0000 -0.0000 -0.0000 -0.0088 -0.0002 0.0272 -0.0029 274. (0.39059) BD*( 2) C 3 - C 8 ( 52.88%) 0.7272* C 3 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 0.0139 0.0130 0.0071 0.0000 -0.0000 0.0073 -0.0023 -0.0183 -0.0022 -0.0000 0.0000 0.0000 0.0000 ( 47.12%) -0.6864* C 8 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 0.9995 0.0198 0.0150 0.0035 -0.0000 -0.0000 -0.0199 -0.0028 0.0047 0.0001 -0.0000 -0.0000 -0.0000 0.0000 275. (0.01180) BD*( 1) C 4 - C 5 ( 50.15%) 0.7082* C 4 s( 36.21%)p 1.76( 63.69%)d 0.00( 0.10%) -0.0000 0.6014 -0.0192 -0.0008 -0.0009 -0.1466 0.0414 0.0025 0.0020 -0.7831 0.0123 -0.0133 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0034 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0113 -0.0254 0.0015 ( 49.85%) -0.7060* C 5 s( 36.28%)p 1.75( 63.59%)d 0.00( 0.13%) -0.0002 0.6020 -0.0188 -0.0001 -0.0004 0.1011 0.0325 -0.0066 0.0027 0.7899 -0.0214 -0.0111 0.0020 0.0000 0.0000 0.0000 0.0000 0.0152 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0098 -0.0267 0.0029 276. (0.33530) BD*( 2) C 4 - C 5 ( 49.93%) 0.7066* C 4 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 -0.9993 -0.0209 0.0209 -0.0006 -0.0000 -0.0000 -0.0128 0.0022 0.0145 0.0077 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.07%) -0.7076* C 5 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 -0.9993 -0.0225 -0.0190 -0.0008 -0.0000 -0.0000 -0.0163 -0.0002 -0.0107 -0.0071 -0.0000 -0.0000 -0.0000 -0.0000 277. (0.01262) BD*( 1) C 4 - H 13 ( 38.97%) 0.6243* C 4 s( 28.89%)p 2.46( 71.07%)d 0.00( 0.04%) -0.0003 0.5371 0.0212 0.0001 -0.0004 -0.6522 -0.0073 0.0023 0.0016 0.5340 0.0063 0.0031 -0.0039 -0.0000 -0.0000 -0.0000 -0.0000 -0.0115 -0.0121 -0.0000 -0.0000 -0.0000 -0.0000 -0.0019 0.0030 -0.0115 -0.0024 ( 61.03%) -0.7812* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0006 0.0153 -0.0143 -0.0000 278. (0.02711) BD*( 1) C 5 - C 6 ( 49.86%) 0.7061* C 5 s( 34.24%)p 1.92( 65.62%)d 0.00( 0.14%) -0.0000 -0.5851 0.0057 0.0004 -0.0008 -0.6158 -0.0096 0.0126 -0.0030 0.5246 -0.0390 -0.0018 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0212 0.0097 -0.0000 -0.0000 -0.0000 -0.0000 -0.0115 0.0000 0.0270 -0.0031 ( 50.14%) -0.7081* C 6 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.05%) -0.0000 -0.6222 -0.0048 0.0011 -0.0003 0.6483 -0.0181 -0.0031 -0.0010 -0.4373 -0.0186 0.0111 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0169 -0.0058 -0.0000 -0.0000 -0.0000 -0.0000 -0.0069 0.0011 0.0129 0.0033 279. (0.01231) BD*( 1) C 5 - H 12 ( 38.85%) 0.6233* C 5 s( 29.33%)p 2.41( 70.62%)d 0.00( 0.05%) -0.0003 0.5412 0.0197 -0.0000 -0.0004 -0.7801 -0.0048 -0.0001 0.0031 -0.3124 -0.0067 0.0018 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0066 0.0095 -0.0000 -0.0000 -0.0000 -0.0000 0.0104 0.0074 -0.0125 -0.0011 ( 61.15%) -0.7820* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0009 0.0187 0.0079 -0.0000 280. (0.02647) BD*( 1) C 6 - C 7 ( 50.19%) 0.7084* C 6 s( 39.10%)p 1.56( 60.84%)d 0.00( 0.05%) 0.0000 0.6253 0.0039 -0.0001 0.0004 0.7482 -0.0123 -0.0062 -0.0001 0.2187 0.0226 -0.0090 0.0021 0.0000 0.0000 0.0000 0.0000 0.0099 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0156 -0.0040 -0.0124 -0.0023 ( 49.81%) -0.7058* C 7 s( 34.56%)p 1.89( 65.30%)d 0.00( 0.14%) 0.0000 0.5879 -0.0044 -0.0001 0.0014 -0.7450 0.0028 0.0116 -0.0034 -0.3102 0.0399 -0.0023 0.0017 0.0000 0.0000 0.0000 0.0000 0.0110 0.0076 0.0000 0.0000 0.0000 0.0000 0.0214 0.0060 -0.0273 0.0031 281. (0.37015) BD*( 2) C 6 - C 7 ( 49.97%) 0.7069* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -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 -0.9992 -0.0257 -0.0178 -0.0089 -0.0000 -0.0000 -0.0115 0.0011 -0.0183 -0.0110 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.03%) -0.7073* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -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 -0.9993 -0.0237 -0.0180 -0.0018 -0.0000 -0.0000 0.0242 0.0018 -0.0041 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 282. (0.03253) BD*( 1) C 6 - F 11 ( 72.72%) 0.8528* C 6 s( 21.92%)p 3.55( 77.86%)d 0.01( 0.22%) -0.0002 0.4678 -0.0194 0.0020 -0.0019 -0.1372 0.0072 0.0029 0.0021 -0.8702 0.0440 0.0187 0.0132 0.0000 0.0000 0.0000 0.0000 0.0106 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0326 0.0202 -0.0213 0.0098 ( 27.28%) -0.5223* F 11 s( 30.25%)p 2.30( 69.63%)d 0.00( 0.12%) 0.0000 0.5499 -0.0071 0.0064 -0.0000 0.1308 -0.0020 0.0002 -0.0005 0.8240 -0.0121 0.0014 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0095 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0295 -0.0010 -0.0169 -0.0010 283. (0.01271) BD*( 1) C 7 - C 8 ( 50.03%) 0.7073* C 7 s( 36.13%)p 1.76( 63.74%)d 0.00( 0.13%) -0.0002 0.6006 -0.0235 -0.0003 -0.0008 0.1476 -0.0375 0.0023 -0.0016 0.7835 -0.0108 -0.0127 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0081 -0.0269 0.0033 ( 49.97%) -0.7069* C 8 s( 35.92%)p 1.78( 63.97%)d 0.00( 0.11%) -0.0001 0.5990 0.0184 -0.0012 -0.0008 -0.1105 -0.0320 0.0080 -0.0018 -0.7910 0.0256 0.0099 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0118 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0118 -0.0263 0.0027 284. (0.01242) BD*( 1) C 7 - H 10 ( 38.91%) 0.6238* C 7 s( 29.18%)p 2.42( 70.77%)d 0.00( 0.05%) 0.0003 -0.5398 -0.0222 -0.0001 0.0005 -0.6487 -0.0033 -0.0013 0.0028 0.5355 0.0074 -0.0017 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 0.0109 0.0123 -0.0000 -0.0000 -0.0000 -0.0000 -0.0047 -0.0004 0.0131 0.0008 ( 61.09%) -0.7816* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0009 0.0154 -0.0136 -0.0000 285. (0.01361) BD*( 1) C 8 - H 9 ( 39.30%) 0.6269* C 8 s( 29.02%)p 2.44( 70.94%)d 0.00( 0.05%) 0.0003 -0.5384 0.0186 0.0004 0.0007 -0.7878 -0.0030 0.0005 0.0027 -0.2976 -0.0082 0.0037 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0110 -0.0069 -0.0000 -0.0000 -0.0000 -0.0000 -0.0070 -0.0102 0.0118 0.0021 ( 60.70%) -0.7791* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0007 0.0194 0.0072 -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 - O 2 90.0 204.0 90.0 208.1 4.2 90.0 22.2 1.8 3. BD ( 1) C 1 - H 15 35.3 333.1 34.3 328.6 2.8 -- -- -- 4. BD ( 1) C 1 - H 16 144.7 333.1 145.7 328.6 2.8 -- -- -- 5. BD ( 1) O 2 - C 3 90.0 265.7 90.0 267.5 1.9 90.0 81.3 4.4 6. BD ( 1) C 3 - C 4 90.0 201.4 -- -- -- 90.0 20.3 1.1 7. BD ( 1) C 3 - C 8 90.0 321.1 90.0 325.4 4.3 -- -- -- 8. BD ( 2) C 3 - C 8 90.0 321.1 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 4 - C 5 90.0 260.9 90.0 262.7 1.8 -- -- -- 10. BD ( 2) C 4 - C 5 90.0 260.9 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 5 - C 6 90.0 322.0 -- -- -- 90.0 144.5 2.5 14. BD ( 1) C 6 - C 7 90.0 20.2 90.0 17.8 2.4 -- -- -- 15. BD ( 2) C 6 - C 7 90.0 20.2 0.0 0.0 90.0 0.0 0.0 90.0 17. BD ( 1) C 7 - C 8 90.0 81.0 -- -- -- 90.0 259.8 1.2 29. LP ( 1) O 2 -- -- 90.0 143.0 -- -- -- -- 30. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1) F 11 -- -- 90.0 260.8 -- -- -- -- 32. LP ( 2) F 11 -- -- 90.0 350.9 -- -- -- -- 33. LP ( 3) F 11 -- -- 0.0 0.0 -- -- -- -- 274. BD*( 2) C 3 - C 8 90.0 321.1 0.0 0.0 90.0 0.0 0.0 90.0 276. BD*( 2) C 4 - C 5 90.0 260.9 0.0 0.0 90.0 0.0 0.0 90.0 281. BD*( 2) C 6 - C 7 90.0 20.2 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 78. RY*( 1) C 3 0.85 2.13 0.038 1. BD ( 1) C 1 - O 2 / 79. RY*( 2) C 3 1.54 2.36 0.054 1. BD ( 1) C 1 - O 2 /272. BD*( 1) C 3 - C 4 2.61 1.38 0.054 2. BD ( 1) C 1 - H 14 / 56. RY*( 1) O 2 0.52 1.29 0.023 2. BD ( 1) C 1 - H 14 / 58. RY*( 3) O 2 0.80 1.91 0.035 2. BD ( 1) C 1 - H 14 /271. BD*( 1) O 2 - C 3 3.46 0.89 0.050 3. BD ( 1) C 1 - H 15 / 57. RY*( 2) O 2 0.76 1.35 0.028 4. BD ( 1) C 1 - H 16 / 57. RY*( 2) O 2 0.76 1.35 0.028 5. BD ( 1) O 2 - C 3 / 36. RY*( 3) C 1 1.78 1.74 0.050 5. BD ( 1) O 2 - C 3 /100. RY*( 1) C 4 0.76 2.25 0.037 5. BD ( 1) O 2 - C 3 /272. BD*( 1) C 3 - C 4 0.62 1.45 0.027 5. BD ( 1) O 2 - C 3 /273. BD*( 1) C 3 - C 8 0.81 1.46 0.031 5. BD ( 1) O 2 - C 3 /275. BD*( 1) C 4 - C 5 1.33 1.47 0.040 5. BD ( 1) O 2 - C 3 /283. BD*( 1) C 7 - C 8 1.03 1.46 0.035 6. BD ( 1) C 3 - C 4 / 56. RY*( 1) O 2 1.16 1.46 0.037 6. BD ( 1) C 3 - C 4 /122. RY*( 1) C 5 0.71 2.05 0.034 6. BD ( 1) C 3 - C 4 /123. RY*( 2) C 5 1.98 1.79 0.054 6. BD ( 1) C 3 - C 4 /188. RY*( 1) C 8 0.86 2.07 0.038 6. BD ( 1) C 3 - C 4 /189. RY*( 2) C 8 0.75 2.32 0.038 6. BD ( 1) C 3 - C 4 /267. BD*( 1) C 1 - O 2 3.18 0.99 0.050 6. BD ( 1) C 3 - C 4 /271. BD*( 1) O 2 - C 3 0.58 1.06 0.022 6. BD ( 1) C 3 - C 4 /273. BD*( 1) C 3 - C 8 4.00 1.26 0.063 6. BD ( 1) C 3 - C 4 /275. BD*( 1) C 4 - C 5 2.63 1.28 0.052 6. BD ( 1) C 3 - C 4 /277. BD*( 1) C 4 - H 13 1.00 1.13 0.030 6. BD ( 1) C 3 - C 4 /279. BD*( 1) C 5 - H 12 2.38 1.13 0.046 6. BD ( 1) C 3 - C 4 /285. BD*( 1) C 8 - H 9 2.52 1.13 0.048 7. BD ( 1) C 3 - C 8 / 56. RY*( 1) O 2 0.58 1.47 0.026 7. BD ( 1) C 3 - C 8 /100. RY*( 1) C 4 1.62 2.07 0.052 7. BD ( 1) C 3 - C 8 /166. RY*( 1) C 7 0.81 2.05 0.036 7. BD ( 1) C 3 - C 8 /167. RY*( 2) C 7 1.93 1.78 0.052 7. BD ( 1) C 3 - C 8 /272. BD*( 1) C 3 - C 4 4.13 1.27 0.065 7. BD ( 1) C 3 - C 8 /277. BD*( 1) C 4 - H 13 2.03 1.15 0.043 7. BD ( 1) C 3 - C 8 /283. BD*( 1) C 7 - C 8 2.86 1.28 0.054 7. BD ( 1) C 3 - C 8 /284. BD*( 1) C 7 - H 10 2.24 1.14 0.045 7. BD ( 1) C 3 - C 8 /285. BD*( 1) C 8 - H 9 1.14 1.15 0.032 8. BD ( 2) C 3 - C 8 / 57. RY*( 2) O 2 0.80 1.08 0.029 8. BD ( 2) C 3 - C 8 /102. RY*( 3) C 4 1.53 0.98 0.038 8. BD ( 2) C 3 - C 8 /168. RY*( 3) C 7 1.72 0.83 0.037 8. BD ( 2) C 3 - C 8 /276. BD*( 2) C 4 - C 5 18.13 0.29 0.065 8. BD ( 2) C 3 - C 8 /281. BD*( 2) C 6 - C 7 20.55 0.29 0.069 9. BD ( 1) C 4 - C 5 / 78. RY*( 1) C 3 1.95 2.01 0.056 9. BD ( 1) C 4 - C 5 / 79. RY*( 2) C 3 0.53 2.24 0.031 9. BD ( 1) C 4 - C 5 /145. RY*( 2) C 6 1.50 2.42 0.054 9. BD ( 1) C 4 - C 5 /148. RY*( 5) C 6 0.77 2.65 0.041 9. BD ( 1) C 4 - C 5 /271. BD*( 1) O 2 - C 3 3.43 1.06 0.054 9. BD ( 1) C 4 - C 5 /272. BD*( 1) C 3 - C 4 2.57 1.26 0.051 9. BD ( 1) C 4 - C 5 /277. BD*( 1) C 4 - H 13 1.17 1.14 0.033 9. BD ( 1) C 4 - C 5 /278. BD*( 1) C 5 - C 6 2.50 1.27 0.050 9. BD ( 1) C 4 - C 5 /279. BD*( 1) C 5 - H 12 1.26 1.13 0.034 9. BD ( 1) C 4 - C 5 /282. BD*( 1) C 6 - F 11 4.32 0.97 0.058 10. BD ( 2) C 4 - C 5 /274. BD*( 2) C 3 - C 8 20.05 0.28 0.069 10. BD ( 2) C 4 - C 5 /281. BD*( 2) C 6 - C 7 20.01 0.28 0.068 11. BD ( 1) C 4 - H 13 / 78. RY*( 1) C 3 0.59 1.82 0.030 11. BD ( 1) C 4 - H 13 / 79. RY*( 2) C 3 1.01 2.05 0.041 11. BD ( 1) C 4 - H 13 / 83. RY*( 6) C 3 0.51 3.61 0.039 11. BD ( 1) C 4 - H 13 /122. RY*( 1) C 5 1.46 1.86 0.047 11. BD ( 1) C 4 - H 13 /271. BD*( 1) O 2 - C 3 1.32 0.87 0.030 11. BD ( 1) C 4 - H 13 /272. BD*( 1) C 3 - C 4 0.55 1.07 0.022 11. BD ( 1) C 4 - H 13 /273. BD*( 1) C 3 - C 8 4.35 1.08 0.061 11. BD ( 1) C 4 - H 13 /275. BD*( 1) C 4 - C 5 0.81 1.09 0.027 11. BD ( 1) C 4 - H 13 /278. BD*( 1) C 5 - C 6 3.29 1.08 0.053 12. BD ( 1) C 5 - C 6 /100. RY*( 1) C 4 0.70 2.07 0.034 12. BD ( 1) C 5 - C 6 /101. RY*( 2) C 4 2.24 1.83 0.057 12. BD ( 1) C 5 - C 6 /166. RY*( 1) C 7 1.55 2.05 0.050 12. BD ( 1) C 5 - C 6 /167. RY*( 2) C 7 0.72 1.78 0.032 12. BD ( 1) C 5 - C 6 /220. RY*( 1) F 11 0.62 1.35 0.026 12. BD ( 1) C 5 - C 6 /275. BD*( 1) C 4 - C 5 2.62 1.29 0.052 12. BD ( 1) C 5 - C 6 /277. BD*( 1) C 4 - H 13 2.48 1.15 0.048 12. BD ( 1) C 5 - C 6 /279. BD*( 1) C 5 - H 12 1.03 1.14 0.031 12. BD ( 1) C 5 - C 6 /280. BD*( 1) C 6 - C 7 4.28 1.29 0.066 12. BD ( 1) C 5 - C 6 /284. BD*( 1) C 7 - H 10 2.09 1.14 0.044 13. BD ( 1) C 5 - H 12 /100. RY*( 1) C 4 1.57 1.88 0.049 13. BD ( 1) C 5 - H 12 /105. RY*( 6) C 4 0.86 2.91 0.045 13. BD ( 1) C 5 - H 12 /144. RY*( 1) C 6 0.85 1.64 0.034 13. BD ( 1) C 5 - H 12 /153. RY*( 10) C 6 0.67 3.29 0.042 13. BD ( 1) C 5 - H 12 /272. BD*( 1) C 3 - C 4 3.58 1.08 0.056 13. BD ( 1) C 5 - H 12 /275. BD*( 1) C 4 - C 5 0.93 1.10 0.029 13. BD ( 1) C 5 - H 12 /278. BD*( 1) C 5 - C 6 0.53 1.09 0.021 13. BD ( 1) C 5 - H 12 /280. BD*( 1) C 6 - C 7 3.72 1.10 0.057 13. BD ( 1) C 5 - H 12 /282. BD*( 1) C 6 - F 11 1.20 0.79 0.028 14. BD ( 1) C 6 - C 7 /122. RY*( 1) C 5 1.66 2.06 0.052 14. BD ( 1) C 6 - C 7 /123. RY*( 2) C 5 0.60 1.81 0.029 14. BD ( 1) C 6 - C 7 /188. RY*( 1) C 8 1.40 2.09 0.049 14. BD ( 1) C 6 - C 7 /189. RY*( 2) C 8 1.22 2.34 0.048 14. BD ( 1) C 6 - C 7 /220. RY*( 1) F 11 0.59 1.36 0.025 14. BD ( 1) C 6 - C 7 /278. BD*( 1) C 5 - C 6 4.26 1.28 0.066 14. BD ( 1) C 6 - C 7 /279. BD*( 1) C 5 - H 12 2.00 1.15 0.043 14. BD ( 1) C 6 - C 7 /283. BD*( 1) C 7 - C 8 2.68 1.28 0.052 14. BD ( 1) C 6 - C 7 /284. BD*( 1) C 7 - H 10 1.11 1.14 0.032 14. BD ( 1) C 6 - C 7 /285. BD*( 1) C 8 - H 9 2.34 1.15 0.046 15. BD ( 2) C 6 - C 7 /124. RY*( 3) C 5 1.48 0.86 0.035 15. BD ( 2) C 6 - C 7 /190. RY*( 3) C 8 1.03 0.65 0.025 15. BD ( 2) C 6 - C 7 /221. RY*( 2) F 11 0.76 1.24 0.030 15. BD ( 2) C 6 - C 7 /274. BD*( 2) C 3 - C 8 17.58 0.29 0.065 15. BD ( 2) C 6 - C 7 /276. BD*( 2) C 4 - C 5 19.96 0.29 0.069 16. BD ( 1) C 6 - F 11 /144. RY*( 1) C 6 0.75 2.12 0.036 16. BD ( 1) C 6 - F 11 /275. BD*( 1) C 4 - C 5 1.14 1.58 0.038 16. BD ( 1) C 6 - F 11 /283. BD*( 1) C 7 - C 8 1.24 1.57 0.039 17. BD ( 1) C 7 - C 8 / 79. RY*( 2) C 3 2.04 2.23 0.061 17. BD ( 1) C 7 - C 8 /145. RY*( 2) C 6 1.60 2.42 0.056 17. BD ( 1) C 7 - C 8 /147. RY*( 4) C 6 0.69 2.68 0.039 17. BD ( 1) C 7 - C 8 /271. BD*( 1) O 2 - C 3 4.68 1.06 0.063 17. BD ( 1) C 7 - C 8 /273. BD*( 1) C 3 - C 8 2.96 1.26 0.055 17. BD ( 1) C 7 - C 8 /280. BD*( 1) C 6 - C 7 2.59 1.27 0.051 17. BD ( 1) C 7 - C 8 /282. BD*( 1) C 6 - F 11 4.46 0.97 0.059 17. BD ( 1) C 7 - C 8 /284. BD*( 1) C 7 - H 10 1.23 1.13 0.033 17. BD ( 1) C 7 - C 8 /285. BD*( 1) C 8 - H 9 1.16 1.13 0.033 18. BD ( 1) C 7 - H 10 /144. RY*( 1) C 6 0.92 1.64 0.035 18. BD ( 1) C 7 - H 10 /153. RY*( 10) C 6 0.64 3.29 0.041 18. BD ( 1) C 7 - H 10 /188. RY*( 1) C 8 1.35 1.89 0.045 18. BD ( 1) C 7 - H 10 /193. RY*( 6) C 8 0.57 2.42 0.033 18. BD ( 1) C 7 - H 10 /273. BD*( 1) C 3 - C 8 3.61 1.08 0.056 18. BD ( 1) C 7 - H 10 /278. BD*( 1) C 5 - C 6 3.87 1.09 0.058 18. BD ( 1) C 7 - H 10 /280. BD*( 1) C 6 - C 7 0.61 1.10 0.023 18. BD ( 1) C 7 - H 10 /282. BD*( 1) C 6 - F 11 1.25 0.79 0.028 18. BD ( 1) C 7 - H 10 /283. BD*( 1) C 7 - C 8 0.80 1.09 0.026 19. BD ( 1) C 8 - H 9 / 78. RY*( 1) C 3 1.87 1.83 0.052 19. BD ( 1) C 8 - H 9 / 83. RY*( 6) C 3 0.63 3.62 0.043 19. BD ( 1) C 8 - H 9 /166. RY*( 1) C 7 1.58 1.86 0.049 19. BD ( 1) C 8 - H 9 /271. BD*( 1) O 2 - C 3 0.75 0.88 0.023 19. BD ( 1) C 8 - H 9 /272. BD*( 1) C 3 - C 4 3.87 1.08 0.058 19. BD ( 1) C 8 - H 9 /273. BD*( 1) C 3 - C 8 0.66 1.09 0.024 19. BD ( 1) C 8 - H 9 /280. BD*( 1) C 6 - C 7 3.20 1.10 0.053 19. BD ( 1) C 8 - H 9 /283. BD*( 1) C 7 - C 8 0.78 1.09 0.026 20. CR ( 1) C 1 /253. RY*( 2) H 14 0.61 12.19 0.077 20. CR ( 1) C 1 /267. BD*( 1) C 1 - O 2 1.47 10.39 0.110 20. CR ( 1) C 1 /271. BD*( 1) O 2 - C 3 1.12 10.46 0.097 21. CR ( 1) O 2 / 34. RY*( 1) C 1 0.73 20.12 0.108 21. CR ( 1) O 2 / 36. RY*( 3) C 1 0.58 19.80 0.095 21. CR ( 1) O 2 / 78. RY*( 1) C 3 2.09 20.26 0.184 21. CR ( 1) O 2 /273. BD*( 1) C 3 - C 8 0.53 19.52 0.091 22. CR ( 1) C 3 /101. RY*( 2) C 4 1.41 11.22 0.112 22. CR ( 1) C 3 /189. RY*( 2) C 8 0.95 11.72 0.094 22. CR ( 1) C 3 /267. BD*( 1) C 1 - O 2 1.13 10.39 0.097 22. CR ( 1) C 3 /271. BD*( 1) O 2 - C 3 0.99 10.46 0.092 22. CR ( 1) C 3 /272. BD*( 1) C 3 - C 4 0.85 10.66 0.085 22. CR ( 1) C 3 /273. BD*( 1) C 3 - C 8 0.72 10.66 0.079 22. CR ( 1) C 3 /275. BD*( 1) C 4 - C 5 0.62 10.68 0.073 22. CR ( 1) C 3 /283. BD*( 1) C 7 - C 8 0.59 10.67 0.071 23. CR ( 1) C 4 / 79. RY*( 2) C 3 2.11 11.56 0.140 23. CR ( 1) C 4 /122. RY*( 1) C 5 0.50 11.38 0.068 23. CR ( 1) C 4 /123. RY*( 2) C 5 1.07 11.12 0.097 23. CR ( 1) C 4 /273. BD*( 1) C 3 - C 8 0.98 10.59 0.092 23. CR ( 1) C 4 /278. BD*( 1) C 5 - C 6 0.58 10.59 0.070 24. CR ( 1) C 5 /100. RY*( 1) C 4 0.54 11.39 0.070 24. CR ( 1) C 5 /101. RY*( 2) C 4 1.35 11.15 0.110 24. CR ( 1) C 5 /145. RY*( 2) C 6 2.01 11.75 0.137 24. CR ( 1) C 5 /272. BD*( 1) C 3 - C 4 0.68 10.59 0.076 24. CR ( 1) C 5 /280. BD*( 1) C 6 - C 7 0.93 10.61 0.089 24. CR ( 1) C 5 /282. BD*( 1) C 6 - F 11 0.63 10.30 0.073 25. CR ( 1) C 6 /123. RY*( 2) C 5 1.59 11.21 0.119 25. CR ( 1) C 6 /167. RY*( 2) C 7 1.56 11.19 0.118 25. CR ( 1) C 6 /275. BD*( 1) C 4 - C 5 0.58 10.70 0.070 25. CR ( 1) C 6 /278. BD*( 1) C 5 - C 6 1.07 10.68 0.096 25. CR ( 1) C 6 /280. BD*( 1) C 6 - C 7 1.21 10.69 0.102 25. CR ( 1) C 6 /282. BD*( 1) C 6 - F 11 3.26 10.39 0.166 25. CR ( 1) C 6 /283. BD*( 1) C 7 - C 8 0.64 10.69 0.074 26. CR ( 1) C 7 /145. RY*( 2) C 6 2.07 11.75 0.139 26. CR ( 1) C 7 /189. RY*( 2) C 8 1.53 11.66 0.119 26. CR ( 1) C 7 /273. BD*( 1) C 3 - C 8 0.71 10.59 0.078 26. CR ( 1) C 7 /278. BD*( 1) C 5 - C 6 0.96 10.60 0.091 26. CR ( 1) C 7 /282. BD*( 1) C 6 - F 11 0.66 10.30 0.074 27. CR ( 1) C 8 / 78. RY*( 1) C 3 2.01 11.34 0.135 27. CR ( 1) C 8 / 79. RY*( 2) C 3 0.68 11.57 0.079 27. CR ( 1) C 8 /167. RY*( 2) C 7 1.18 11.10 0.102 27. CR ( 1) C 8 /271. BD*( 1) O 2 - C 3 0.74 10.39 0.079 27. CR ( 1) C 8 /272. BD*( 1) C 3 - C 4 0.80 10.59 0.083 27. CR ( 1) C 8 /280. BD*( 1) C 6 - C 7 0.56 10.61 0.070 28. CR ( 1) F 11 /144. RY*( 1) C 6 2.46 25.54 0.224 29. LP ( 1) O 2 / 34. RY*( 1) C 1 2.08 1.71 0.054 29. LP ( 1) O 2 / 78. RY*( 1) C 3 2.71 1.85 0.064 29. LP ( 1) O 2 / 80. RY*( 3) C 3 0.66 2.30 0.035 29. LP ( 1) O 2 /268. BD*( 1) C 1 - H 14 3.04 0.94 0.048 29. LP ( 1) O 2 /269. BD*( 1) C 1 - H 15 0.74 0.92 0.023 29. LP ( 1) O 2 /270. BD*( 1) C 1 - H 16 0.74 0.92 0.023 29. LP ( 1) O 2 /272. BD*( 1) C 3 - C 4 0.82 1.10 0.027 29. LP ( 1) O 2 /273. BD*( 1) C 3 - C 8 6.95 1.11 0.078 30. LP ( 2) O 2 / 35. RY*( 2) C 1 1.69 1.90 0.053 30. LP ( 2) O 2 / 81. RY*( 4) C 3 1.23 2.28 0.049 30. LP ( 2) O 2 / 86. RY*( 9) C 3 0.80 1.27 0.029 30. LP ( 2) O 2 /269. BD*( 1) C 1 - H 15 5.74 0.69 0.058 30. LP ( 2) O 2 /270. BD*( 1) C 1 - H 16 5.74 0.69 0.058 30. LP ( 2) O 2 /274. BD*( 2) C 3 - C 8 29.37 0.34 0.095 31. LP ( 1) F 11 /144. RY*( 1) C 6 8.29 2.14 0.119 31. LP ( 1) F 11 /278. BD*( 1) C 5 - C 6 1.12 1.59 0.038 31. LP ( 1) F 11 /280. BD*( 1) C 6 - C 7 1.14 1.60 0.038 32. LP ( 2) F 11 /148. RY*( 5) C 6 0.50 2.35 0.031 32. LP ( 2) F 11 /278. BD*( 1) C 5 - C 6 6.01 0.97 0.068 32. LP ( 2) F 11 /280. BD*( 1) C 6 - C 7 5.91 0.98 0.068 33. LP ( 3) F 11 /146. RY*( 3) C 6 1.11 1.79 0.041 33. LP ( 3) F 11 /152. RY*( 9) C 6 0.77 1.67 0.032 33. LP ( 3) F 11 /281. BD*( 2) C 6 - C 7 17.45 0.43 0.084 274. BD*( 2) C 3 - C 8 / 81. RY*( 4) C 3 0.51 1.94 0.063 274. BD*( 2) C 3 - C 8 /102. RY*( 3) C 4 0.63 0.69 0.042 274. BD*( 2) C 3 - C 8 /168. RY*( 3) C 7 0.60 0.54 0.036 274. BD*( 2) C 3 - C 8 /190. RY*( 3) C 8 2.81 0.36 0.064 276. BD*( 2) C 4 - C 5 /102. RY*( 3) C 4 0.58 0.69 0.043 276. BD*( 2) C 4 - C 5 /104. RY*( 5) C 4 0.60 2.37 0.082 276. BD*( 2) C 4 - C 5 /124. RY*( 3) C 5 1.10 0.57 0.054 281. BD*( 2) C 6 - C 7 /124. RY*( 3) C 5 0.55 0.57 0.037 281. BD*( 2) C 6 - C 7 /146. RY*( 3) C 6 0.62 1.36 0.060 281. BD*( 2) C 6 - C 7 /168. RY*( 3) C 7 1.52 0.54 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7FO) 1. BD ( 1) C 1 - O 2 1.99299 -0.83087 272(v),79(v),78(v) 2. BD ( 1) C 1 - H 14 1.99126 -0.53569 271(v),58(v),56(v) 3. BD ( 1) C 1 - H 15 1.99451 -0.53942 57(v) 4. BD ( 1) C 1 - H 16 1.99451 -0.53942 57(v) 5. BD ( 1) O 2 - C 3 1.99127 -0.90259 36(v),275(v),283(v),273(g) 100(v),272(g) 6. BD ( 1) C 3 - C 4 1.97264 -0.70742 273(g),267(v),275(g),285(v) 279(v),123(v),56(v),277(g) 188(v),189(v),122(v),271(g) 7. BD ( 1) C 3 - C 8 1.97809 -0.71896 272(g),283(g),284(v),277(v) 167(v),100(v),285(g),166(v) 56(v) 8. BD ( 2) C 3 - C 8 1.67134 -0.26893 281(v),276(v),168(v),102(v) 57(v) 9. BD ( 1) C 4 - C 5 1.97173 -0.71196 282(v),271(v),272(g),278(g) 78(v),145(v),279(g),277(g) 148(v),79(v) 10. BD ( 2) C 4 - C 5 1.71457 -0.26382 274(v),281(v) 11. BD ( 1) C 4 - H 13 1.97643 -0.52233 273(v),278(v),122(v),271(v) 79(v),275(g),78(v),272(g) 83(v) 12. BD ( 1) C 5 - C 6 1.97964 -0.72000 280(g),275(g),277(v),101(v) 284(v),166(v),279(g),167(v) 100(v),220(v) 13. BD ( 1) C 5 - H 12 1.97679 -0.52964 280(v),272(v),100(v),282(v) 275(g),105(v),144(v),153(v) 278(g) 14. BD ( 1) C 6 - C 7 1.98012 -0.72535 278(g),283(g),285(v),279(v) 122(v),188(v),189(v),284(g) 123(v),220(v) 15. BD ( 2) C 6 - C 7 1.68698 -0.27317 276(v),274(v),124(v),190(v) 221(v) 16. BD ( 1) C 6 - F 11 1.99541 -1.00666 283(v),275(v),144(g) 17. BD ( 1) C 7 - C 8 1.96983 -0.70710 271(v),282(v),273(g),280(g) 79(v),145(v),284(g),285(g) 147(v) 18. BD ( 1) C 7 - H 10 1.97663 -0.52966 278(v),273(v),188(v),282(v) 144(v),283(g),153(v),280(g) 193(v) 19. BD ( 1) C 8 - H 9 1.97598 -0.53262 272(v),280(v),78(v),166(v) 283(g),271(v),273(g),83(v) 20. CR ( 1) C 1 1.99925 -10.10810 267(g),271(v),253(v) 21. CR ( 1) O 2 1.99971 -18.96171 78(v),34(v),36(v),273(v) 22. CR ( 1) C 3 1.99878 -10.10808 101(v),267(v),271(g),189(v) 272(g),273(g),275(v),283(v) 23. CR ( 1) C 4 1.99907 -10.03703 79(v),123(v),273(v),278(v) 122(v) 24. CR ( 1) C 5 1.99903 -10.04023 145(v),101(v),280(v),272(v) 282(v),100(v) 25. CR ( 1) C 6 1.99844 -10.12870 282(g),123(v),167(v),280(g) 278(g),283(v),275(v) 26. CR ( 1) C 7 1.99904 -10.04063 145(v),189(v),278(v),273(v) 282(v) 27. CR ( 1) C 8 1.99906 -10.04142 78(v),167(v),272(v),271(v) 79(v),280(v) 28. CR ( 1) F 11 1.99993 -24.42812 144(v) 29. LP ( 1) O 2 1.96385 -0.55302 273(v),268(v),78(v),34(v) 272(v),269(v),270(v),80(v) 30. LP ( 2) O 2 1.84955 -0.32138 274(v),269(v),270(v),35(v) 81(v),86(v) 31. LP ( 1) F 11 1.98979 -1.03382 144(v),280(v),278(v) 32. LP ( 2) F 11 1.97269 -0.41510 278(v),280(v),148(v) 33. LP ( 3) F 11 1.93408 -0.41476 281(v),146(v),152(v) 34. RY*( 1) C 1 0.00256 1.15373 35. RY*( 2) C 1 0.00197 1.58350 36. RY*( 3) C 1 0.00158 0.83746 37. RY*( 4) C 1 0.00041 1.74605 38. RY*( 5) C 1 0.00031 0.61346 39. RY*( 6) C 1 0.00014 1.41500 40. RY*( 7) C 1 0.00005 2.96007 41. RY*( 8) C 1 0.00001 0.96303 42. RY*( 9) C 1 0.00001 2.20090 43. RY*( 10) C 1 0.00000 1.36915 44. RY*( 11) C 1 0.00000 1.57442 45. RY*( 12) C 1 0.00000 2.59340 46. RY*( 13) C 1 0.00001 1.94059 47. RY*( 14) C 1 0.00000 3.20414 48. RY*( 15) C 1 0.00000 1.58065 49. RY*( 16) C 1 0.00000 2.50260 50. RY*( 17) C 1 0.00000 2.15285 51. RY*( 18) C 1 0.00001 2.54985 52. RY*( 19) C 1 0.00000 21.70355 53. RY*( 20) C 1 0.00000 2.47974 54. RY*( 21) C 1 0.00000 2.64944 55. RY*( 22) C 1 0.00000 2.75428 56. RY*( 1) O 2 0.00433 0.75229 57. RY*( 2) O 2 0.00340 0.80734 58. RY*( 3) O 2 0.00107 1.36981 59. RY*( 4) O 2 0.00075 0.87249 60. RY*( 5) O 2 0.00028 1.87673 61. RY*( 6) O 2 0.00016 2.81356 62. RY*( 7) O 2 0.00015 1.86738 63. RY*( 8) O 2 0.00010 3.11981 64. RY*( 9) O 2 0.00004 3.72545 65. RY*( 10) O 2 0.00004 1.77634 66. RY*( 11) O 2 0.00004 2.10418 67. RY*( 12) O 2 0.00000 4.92433 68. RY*( 13) O 2 0.00001 2.07551 69. RY*( 14) O 2 0.00000 6.55496 70. RY*( 15) O 2 0.00000 1.43273 71. RY*( 16) O 2 0.00000 6.75899 72. RY*( 17) O 2 0.00000 3.40436 73. RY*( 18) O 2 0.00001 3.40975 74. RY*( 19) O 2 0.00000 4.30313 75. RY*( 20) O 2 0.00001 6.24608 76. RY*( 21) O 2 0.00000 49.15665 77. RY*( 22) O 2 0.00000 6.77154 78. RY*( 1) C 3 0.00666 1.29852 79. RY*( 2) C 3 0.00400 1.52785 80. RY*( 3) C 3 0.00163 1.75181 81. RY*( 4) C 3 0.00147 1.95795 82. RY*( 5) C 3 0.00074 2.32040 83. RY*( 6) C 3 0.00062 3.08405 84. RY*( 7) C 3 0.00047 2.76564 85. RY*( 8) C 3 0.00034 1.77817 86. RY*( 9) C 3 0.00031 0.94630 87. RY*( 10) C 3 0.00012 3.28629 88. RY*( 11) C 3 0.00009 1.87139 89. RY*( 12) C 3 0.00010 2.15474 90. RY*( 13) C 3 0.00007 6.50986 91. RY*( 14) C 3 0.00003 2.99898 92. RY*( 15) C 3 0.00003 1.72176 93. RY*( 16) C 3 0.00000 1.49098 94. RY*( 17) C 3 0.00000 1.07677 95. RY*( 18) C 3 0.00000 2.76336 96. RY*( 19) C 3 0.00001 3.30904 97. RY*( 20) C 3 0.00001 3.44878 98. RY*( 21) C 3 0.00000 12.14940 99. RY*( 22) C 3 0.00000 3.43001 100. RY*( 1) C 4 0.00575 1.35179 101. RY*( 2) C 4 0.00270 1.11038 102. RY*( 3) C 4 0.00078 0.70895 103. RY*( 4) C 4 0.00074 2.05970 104. RY*( 5) C 4 0.00039 2.38854 105. RY*( 6) C 4 0.00039 2.38000 106. RY*( 7) C 4 0.00019 2.20489 107. RY*( 8) C 4 0.00017 1.02284 108. RY*( 9) C 4 0.00013 1.54141 109. RY*( 10) C 4 0.00011 2.14325 110. RY*( 11) C 4 0.00005 3.48038 111. RY*( 12) C 4 0.00002 2.62711 112. RY*( 13) C 4 0.00002 2.44202 113. RY*( 14) C 4 0.00002 2.43513 114. RY*( 15) C 4 0.00002 0.90413 115. RY*( 16) C 4 0.00002 2.11191 116. RY*( 17) C 4 0.00000 2.52116 117. RY*( 18) C 4 0.00000 18.74635 118. RY*( 19) C 4 0.00001 2.69311 119. RY*( 20) C 4 0.00000 2.09346 120. RY*( 21) C 4 0.00000 2.74740 121. RY*( 22) C 4 0.00000 3.25646 122. RY*( 1) C 5 0.00521 1.33814 123. RY*( 2) C 5 0.00268 1.08189 124. RY*( 3) C 5 0.00071 0.58968 125. RY*( 4) C 5 0.00069 1.86897 126. RY*( 5) C 5 0.00051 2.22140 127. RY*( 6) C 5 0.00027 1.83234 128. RY*( 7) C 5 0.00020 2.94057 129. RY*( 8) C 5 0.00018 0.90048 130. RY*( 9) C 5 0.00012 1.94036 131. RY*( 10) C 5 0.00007 3.16719 132. RY*( 11) C 5 0.00005 2.88987 133. RY*( 12) C 5 0.00001 2.82899 134. RY*( 13) C 5 0.00001 2.40215 135. RY*( 14) C 5 0.00001 2.79884 136. RY*( 15) C 5 0.00000 0.48006 137. RY*( 16) C 5 0.00000 3.14418 138. RY*( 17) C 5 0.00001 1.69320 139. RY*( 18) C 5 0.00000 2.24441 140. RY*( 19) C 5 0.00000 2.78191 141. RY*( 20) C 5 0.00001 3.33060 142. RY*( 21) C 5 0.00000 16.73384 143. RY*( 22) C 5 0.00000 3.57543 144. RY*( 1) C 6 0.00787 1.11028 145. RY*( 2) C 6 0.00398 1.71146 146. RY*( 3) C 6 0.00177 1.37747 147. RY*( 4) C 6 0.00166 1.97385 148. RY*( 5) C 6 0.00156 1.93790 149. RY*( 6) C 6 0.00059 2.05381 150. RY*( 7) C 6 0.00048 2.76842 151. RY*( 8) C 6 0.00030 2.50379 152. RY*( 9) C 6 0.00025 1.25140 153. RY*( 10) C 6 0.00017 2.75885 154. RY*( 11) C 6 0.00013 3.48266 155. RY*( 12) C 6 0.00003 4.73618 156. RY*( 13) C 6 0.00003 3.45888 157. RY*( 14) C 6 0.00001 1.25473 158. RY*( 15) C 6 0.00001 2.84311 159. RY*( 16) C 6 0.00001 1.53991 160. RY*( 17) C 6 0.00000 0.60655 161. RY*( 18) C 6 0.00000 2.00288 162. RY*( 19) C 6 0.00000 2.76165 163. RY*( 20) C 6 0.00000 14.04365 164. RY*( 21) C 6 0.00000 1.65894 165. RY*( 22) C 6 0.00000 3.41052 166. RY*( 1) C 7 0.00537 1.32765 167. RY*( 2) C 7 0.00286 1.05646 168. RY*( 3) C 7 0.00084 0.56070 169. RY*( 4) C 7 0.00083 1.93957 170. RY*( 5) C 7 0.00055 2.22360 171. RY*( 6) C 7 0.00026 1.60162 172. RY*( 7) C 7 0.00019 2.62393 173. RY*( 8) C 7 0.00016 1.05139 174. RY*( 9) C 7 0.00012 1.89169 175. RY*( 10) C 7 0.00007 3.49207 176. RY*( 11) C 7 0.00006 2.48552 177. RY*( 12) C 7 0.00000 2.68422 178. RY*( 13) C 7 0.00001 1.04282 179. RY*( 14) C 7 0.00001 3.33612 180. RY*( 15) C 7 0.00001 3.23223 181. RY*( 16) C 7 0.00000 2.01967 182. RY*( 17) C 7 0.00001 0.89166 183. RY*( 18) C 7 0.00000 2.35215 184. RY*( 19) C 7 0.00001 2.15898 185. RY*( 20) C 7 0.00000 1.45591 186. RY*( 21) C 7 0.00000 19.94859 187. RY*( 22) C 7 0.00000 3.36834 188. RY*( 1) C 8 0.00449 1.36088 189. RY*( 2) C 8 0.00162 1.61674 190. RY*( 3) C 8 0.00120 0.38062 191. RY*( 4) C 8 0.00072 1.79397 192. RY*( 5) C 8 0.00049 2.25025 193. RY*( 6) C 8 0.00037 1.89349 194. RY*( 7) C 8 0.00026 1.58544 195. RY*( 8) C 8 0.00022 0.77800 196. RY*( 9) C 8 0.00018 1.23581 197. RY*( 10) C 8 0.00010 1.92442 198. RY*( 11) C 8 0.00007 3.27943 199. RY*( 12) C 8 0.00004 3.22458 200. RY*( 13) C 8 0.00004 3.92163 201. RY*( 14) C 8 0.00003 1.16674 202. RY*( 15) C 8 0.00002 3.89778 203. RY*( 16) C 8 0.00001 2.42049 204. RY*( 17) C 8 0.00000 2.85212 205. RY*( 18) C 8 0.00001 1.80173 206. RY*( 19) C 8 0.00000 3.19605 207. RY*( 20) C 8 0.00001 1.59105 208. RY*( 21) C 8 0.00000 17.66807 209. RY*( 22) C 8 0.00000 3.52577 210. RY*( 1) H 9 0.00083 1.16818 211. RY*( 2) H 9 0.00025 1.94763 212. RY*( 3) H 9 0.00016 1.94383 213. RY*( 4) H 9 0.00006 2.78333 214. RY*( 5) H 9 0.00003 2.64476 215. RY*( 1) H 10 0.00080 1.13101 216. RY*( 2) H 10 0.00021 1.92809 217. RY*( 3) H 10 0.00016 2.07798 218. RY*( 4) H 10 0.00004 2.58614 219. RY*( 5) H 10 0.00005 2.65847 220. RY*( 1) F 11 0.00249 0.63186 221. RY*( 2) F 11 0.00099 0.96204 222. RY*( 3) F 11 0.00052 1.22948 223. RY*( 4) F 11 0.00038 0.92377 224. RY*( 5) F 11 0.00006 3.24575 225. RY*( 6) F 11 0.00003 1.05046 226. RY*( 7) F 11 0.00004 4.16522 227. RY*( 8) F 11 0.00000 1.67061 228. RY*( 9) F 11 0.00000 3.75664 229. RY*( 10) F 11 0.00000 1.64822 230. RY*( 11) F 11 0.00000 6.34466 231. RY*( 12) F 11 0.00000 6.25270 232. RY*( 13) F 11 0.00000 66.66580 233. RY*( 14) F 11 0.00000 8.94749 234. RY*( 15) F 11 0.00001 2.17695 235. RY*( 16) F 11 0.00000 9.04650 236. RY*( 17) F 11 0.00000 2.28767 237. RY*( 18) F 11 0.00000 9.12513 238. RY*( 19) F 11 0.00001 2.77654 239. RY*( 20) F 11 0.00000 9.24022 240. RY*( 21) F 11 0.00001 2.44941 241. RY*( 22) F 11 0.00000 9.21740 242. RY*( 1) H 12 0.00071 1.13518 243. RY*( 2) H 12 0.00021 1.93017 244. RY*( 3) H 12 0.00016 2.07421 245. RY*( 4) H 12 0.00004 2.57671 246. RY*( 5) H 12 0.00005 2.65248 247. RY*( 1) H 13 0.00088 1.45392 248. RY*( 2) H 13 0.00021 1.95085 249. RY*( 3) H 13 0.00016 1.82681 250. RY*( 4) H 13 0.00004 2.67921 251. RY*( 5) H 13 0.00005 2.60522 252. RY*( 1) H 14 0.00036 0.59299 253. RY*( 2) H 14 0.00016 2.07774 254. RY*( 3) H 14 0.00013 1.80852 255. RY*( 4) H 14 0.00006 2.09533 256. RY*( 5) H 14 0.00002 2.64616 257. RY*( 1) H 15 0.00161 0.56207 258. RY*( 2) H 15 0.00021 2.08091 259. RY*( 3) H 15 0.00010 1.91221 260. RY*( 4) H 15 0.00008 2.01196 261. RY*( 5) H 15 0.00004 2.79411 262. RY*( 1) H 16 0.00161 0.56207 263. RY*( 2) H 16 0.00021 2.08091 264. RY*( 3) H 16 0.00010 1.91221 265. RY*( 4) H 16 0.00008 2.01196 266. RY*( 5) H 16 0.00004 2.79411 267. BD*( 1) C 1 - O 2 0.00888 0.27792 268. BD*( 1) C 1 - H 14 0.00919 0.38398 269. BD*( 1) C 1 - H 15 0.01946 0.36386 270. BD*( 1) C 1 - H 16 0.01946 0.36386 271. BD*( 1) O 2 - C 3 0.03033 0.35032 272. BD*( 1) C 3 - C 4 0.02248 0.55174 273. BD*( 1) C 3 - C 8 0.02855 0.55338 274. BD*( 2) C 3 - C 8 0.39059 0.01654 281(v),276(v),190(g),102(v) 168(v),81(g) 275. BD*( 1) C 4 - C 5 0.01180 0.57130 276. BD*( 2) C 4 - C 5 0.33530 0.02124 281(v),274(v),124(g),104(g) 102(g) 277. BD*( 1) C 4 - H 13 0.01262 0.42621 278. BD*( 1) C 5 - C 6 0.02711 0.55581 279. BD*( 1) C 5 - H 12 0.01231 0.42211 280. BD*( 1) C 6 - C 7 0.02647 0.56607 281. BD*( 2) C 6 - C 7 0.37015 0.01774 274(v),276(v),168(g),146(g) 124(v) 282. BD*( 1) C 6 - F 11 0.03253 0.26014 283. BD*( 1) C 7 - C 8 0.01271 0.55904 284. BD*( 1) C 7 - H 10 0.01242 0.41934 285. BD*( 1) C 8 - H 9 0.01361 0.42654 ------------------------------- Total Lewis 64.49301 ( 97.7167%) Valence non-Lewis 1.39596 ( 2.1151%) Rydberg non-Lewis 0.11103 ( 0.1682%) ------------------------------- Total unit 1 66.00000 (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)\C7H7F1O1\BESSELMAN\04-Aug -2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\C7H7OF 4-fluoroanisole\\0,1\C\O,1,1.419433127\C,2,1.3658508 08,1,118.2961786\C,3,1.398069138,2,115.7226917,1,180.,0\C,4,1.38532164 6,3,120.4565486,2,180.,0\C,5,1.386212237,4,118.9173797,3,0.,0\C,6,1.37 867965,5,121.7767204,4,0.,0\C,3,1.394396169,4,119.6848949,5,0.,0\H,8,1 .080613753,3,121.1381523,4,180.,0\H,7,1.082394229,8,120.9395421,3,180. ,0\F,6,1.357472013,5,118.9891619,4,180.,0\H,5,1.082366234,6,119.830774 1,7,180.,0\H,4,1.082553209,5,120.824425,6,180.,0\H,1,1.087886955,2,105 .9302426,3,180.,0\H,1,1.094521102,2,111.3939165,3,-61.25695008,0\H,1,1 .094521102,2,111.3939165,3,61.25695008,0\\Version=ES64L-G16RevC.01\Sta te=1-A'\HF=-446.1467972\RMSD=5.903e-09\Dipole=-0.4748033,0.,-0.8719483 \Quadrupole=-2.5588268,-2.4758683,5.0346951,0.,-1.5068051,0.\PG=CS [SG (C7H5F1O1),X(H2)]\\@ The archive entry for this job was punched. IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 2 minutes 56.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 57.4 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 07:03:47 2024.