Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199543/Gau-594487.inp" -scrdir="/scratch/webmo-1704971/199543/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 594490. 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 17-Jan-2025 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------------- C8H7OBr 4'-bromoacetophenone enol 1 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 Br 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.33689 B2 1.47736 B3 1.39861 B4 1.38985 B5 1.38618 B6 1.38907 B7 1.38691 B8 1.08222 B9 1.08155 B10 1.91693 B11 1.08162 B12 1.08105 B13 1.3724 B14 0.96428 B15 1.08344 B16 1.0786 A1 125.53467 A2 120.24943 A3 121.0825 A4 119.28957 A5 120.92385 A6 119.25757 A7 118.76085 A8 120.41859 A9 119.62677 A10 120.26599 A11 119.43555 A12 111.8666 A13 109.12554 A14 121.30497 A15 121.45894 D1 -159.81015 D2 178.87426 D3 0.33521 D4 0.34025 D5 -0.3128 D6 178.39072 D7 179.0105 D8 179.85476 D9 -179.6909 D10 179.28396 D11 19.23507 D12 -174.80579 D13 -179.21741 D14 1.89802 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.336895 3 6 0 1.202225 0.000000 2.195532 4 6 0 1.116540 -0.416981 3.527785 5 6 0 2.240870 -0.445943 4.344311 6 6 0 3.464223 -0.047741 3.828230 7 6 0 3.577549 0.384454 2.512977 8 6 0 2.448405 0.409500 1.708039 9 1 0 2.540680 0.772509 0.692697 10 1 0 4.533088 0.708415 2.123423 11 35 0 5.020430 -0.079868 4.947070 12 1 0 2.160404 -0.775521 5.371351 13 1 0 0.160785 -0.726182 3.927276 14 8 0 -1.156093 -0.021223 2.076133 15 1 0 -1.910276 -0.102946 1.480853 16 1 0 -0.925621 0.012644 -0.562949 17 1 0 0.919559 -0.030473 -0.562910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336895 0.000000 3 C 2.503139 1.477363 0.000000 4 C 3.723682 2.494100 1.398612 0.000000 5 C 4.908503 3.776892 2.427941 1.389845 0.000000 6 C 5.163184 4.267303 2.790093 2.395459 1.386181 7 C 4.388817 3.785476 2.427085 2.780054 2.414551 8 C 3.013266 2.510005 1.399394 2.401752 2.779350 9 H 2.744386 2.732547 2.155630 3.388331 3.861191 10 H 5.055657 4.655037 3.406127 3.861548 3.393988 11 Br 7.048730 6.184210 4.707019 4.167537 2.867627 12 H 5.841249 4.641725 3.406665 2.148706 1.081623 13 H 3.997085 2.695045 2.147295 1.081048 2.139908 14 O 2.376411 1.372397 2.361434 2.725578 4.106625 15 H 2.419231 1.918457 3.195157 3.667447 5.054607 16 H 1.083441 2.113372 3.483835 4.592288 5.858170 17 H 1.078603 2.110871 2.773054 4.113633 5.098949 6 7 8 9 10 6 C 0.000000 7 C 1.389074 0.000000 8 C 2.395030 1.386910 0.000000 9 H 3.370061 2.130517 1.082224 0.000000 10 H 2.149561 1.081553 2.146578 2.453727 0.000000 11 Br 1.916928 2.867457 4.164867 4.997539 2.971847 12 H 2.147284 3.394723 3.860968 4.942753 4.287276 13 H 3.373840 3.861092 3.383488 4.286312 4.942569 14 O 4.941444 4.771035 3.648756 4.026168 5.735973 15 H 5.865021 5.605271 4.394578 4.604196 6.525959 16 H 6.209415 5.466087 4.086433 3.764211 6.123577 17 H 5.075206 4.086337 2.772752 2.202126 4.562886 11 12 13 14 15 11 Br 0.000000 12 H 2.973835 0.000000 13 H 5.007380 2.467036 0.000000 14 O 6.811398 4.735671 2.378626 0.000000 15 H 7.749185 5.670870 3.265379 0.964276 0.000000 16 H 8.107057 6.735033 4.678489 2.649342 2.271571 17 H 6.868730 6.108211 4.606682 3.357523 3.491445 16 17 16 H 0.000000 17 H 1.845684 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.029734 1.106082 0.274939 2 6 0 3.258945 0.047069 0.007238 3 6 0 1.781689 0.042693 -0.010021 4 6 0 1.079142 -1.159955 0.117181 5 6 0 -0.310503 -1.181645 0.126463 6 6 0 -1.008187 0.009511 0.000438 7 6 0 -0.337862 1.217847 -0.141389 8 6 0 1.048994 1.226721 -0.149807 9 1 0 1.562867 2.169200 -0.287199 10 1 0 -0.890483 2.140581 -0.255099 11 35 0 -2.925005 -0.009644 0.007822 12 1 0 -0.840413 -2.118804 0.230562 13 1 0 1.626368 -2.087172 0.214537 14 8 0 3.777028 -1.193416 -0.268914 15 1 0 4.735529 -1.165238 -0.167372 16 1 0 5.110662 1.034720 0.256296 17 1 0 3.602684 2.061639 0.535562 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7496511 0.3690265 0.3375602 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.1701220665 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.88D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.52911950 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82093 -62.47514 -56.29497 -56.29109 -56.29098 Alpha occ. eigenvalues -- -19.16652 -10.25112 -10.23856 -10.20080 -10.19390 Alpha occ. eigenvalues -- -10.19329 -10.19252 -10.18980 -10.16674 -8.69360 Alpha occ. eigenvalues -- -6.52463 -6.51220 -6.51189 -2.63501 -2.63137 Alpha occ. eigenvalues -- -2.63120 -2.62126 -2.62124 -1.07677 -0.88938 Alpha occ. eigenvalues -- -0.82459 -0.77845 -0.76971 -0.72817 -0.65154 Alpha occ. eigenvalues -- -0.62626 -0.59434 -0.53628 -0.51247 -0.47749 Alpha occ. eigenvalues -- -0.47012 -0.46294 -0.44450 -0.42226 -0.40692 Alpha occ. eigenvalues -- -0.39296 -0.38882 -0.36786 -0.36453 -0.32447 Alpha occ. eigenvalues -- -0.29607 -0.27627 -0.27084 -0.23274 Alpha virt. eigenvalues -- -0.05401 -0.03095 -0.01965 -0.00778 0.00595 Alpha virt. eigenvalues -- 0.01722 0.02520 0.03104 0.03535 0.04602 Alpha virt. eigenvalues -- 0.04738 0.05731 0.06306 0.06768 0.07671 Alpha virt. eigenvalues -- 0.08421 0.08596 0.09258 0.09837 0.10925 Alpha virt. eigenvalues -- 0.11655 0.11982 0.13351 0.13498 0.13815 Alpha virt. eigenvalues -- 0.14393 0.15162 0.15602 0.16078 0.16422 Alpha virt. eigenvalues -- 0.17242 0.17957 0.18054 0.18261 0.18720 Alpha virt. eigenvalues -- 0.20140 0.20516 0.21009 0.21313 0.21676 Alpha virt. eigenvalues -- 0.22260 0.22973 0.23627 0.24696 0.24991 Alpha virt. eigenvalues -- 0.25470 0.26338 0.27644 0.28170 0.28795 Alpha virt. eigenvalues -- 0.29168 0.29936 0.30269 0.31893 0.32442 Alpha virt. eigenvalues -- 0.33785 0.34375 0.35873 0.36738 0.37632 Alpha virt. eigenvalues -- 0.38709 0.39669 0.42039 0.42977 0.43888 Alpha virt. eigenvalues -- 0.46559 0.47842 0.48948 0.49726 0.50523 Alpha virt. eigenvalues -- 0.51605 0.52370 0.53157 0.54108 0.54942 Alpha virt. eigenvalues -- 0.55702 0.55809 0.56907 0.57462 0.58217 Alpha virt. eigenvalues -- 0.60494 0.61063 0.62145 0.62599 0.63489 Alpha virt. eigenvalues -- 0.64315 0.65031 0.65721 0.66715 0.68306 Alpha virt. eigenvalues -- 0.68702 0.69116 0.70814 0.71713 0.72466 Alpha virt. eigenvalues -- 0.75264 0.75644 0.75981 0.77365 0.77822 Alpha virt. eigenvalues -- 0.79038 0.79879 0.81379 0.82598 0.83893 Alpha virt. eigenvalues -- 0.85031 0.86154 0.86732 0.88440 0.88710 Alpha virt. eigenvalues -- 0.89124 0.91530 0.92516 0.96094 0.98180 Alpha virt. eigenvalues -- 1.01652 1.03825 1.06164 1.06823 1.07528 Alpha virt. eigenvalues -- 1.09482 1.11520 1.13632 1.14595 1.16178 Alpha virt. eigenvalues -- 1.17482 1.18428 1.20511 1.23544 1.25417 Alpha virt. eigenvalues -- 1.27525 1.28913 1.29682 1.30407 1.32489 Alpha virt. eigenvalues -- 1.33849 1.34567 1.35959 1.39868 1.41039 Alpha virt. eigenvalues -- 1.44621 1.46640 1.48884 1.51653 1.53280 Alpha virt. eigenvalues -- 1.55674 1.57631 1.60572 1.63887 1.68227 Alpha virt. eigenvalues -- 1.71577 1.72287 1.73136 1.75403 1.76735 Alpha virt. eigenvalues -- 1.77204 1.78126 1.82492 1.83309 1.85499 Alpha virt. eigenvalues -- 1.87775 1.91181 1.93759 1.98720 1.99162 Alpha virt. eigenvalues -- 2.00268 2.04136 2.09574 2.11662 2.14066 Alpha virt. eigenvalues -- 2.14825 2.17706 2.20153 2.26415 2.27772 Alpha virt. eigenvalues -- 2.30025 2.34909 2.36689 2.41322 2.48393 Alpha virt. eigenvalues -- 2.49242 2.52039 2.55985 2.62825 2.64010 Alpha virt. eigenvalues -- 2.64830 2.72835 2.73942 2.75400 2.77352 Alpha virt. eigenvalues -- 2.78950 2.80004 2.81448 2.83692 2.85437 Alpha virt. eigenvalues -- 2.90217 2.92982 2.93997 2.95513 2.97309 Alpha virt. eigenvalues -- 2.99656 3.05392 3.07321 3.08885 3.10479 Alpha virt. eigenvalues -- 3.12445 3.17184 3.18373 3.20618 3.21610 Alpha virt. eigenvalues -- 3.27164 3.27586 3.28663 3.32253 3.32782 Alpha virt. eigenvalues -- 3.35458 3.36605 3.38427 3.41734 3.43649 Alpha virt. eigenvalues -- 3.44512 3.49622 3.50510 3.53320 3.53473 Alpha virt. eigenvalues -- 3.56046 3.56931 3.57483 3.59021 3.60039 Alpha virt. eigenvalues -- 3.60948 3.62793 3.64213 3.67347 3.68175 Alpha virt. eigenvalues -- 3.70785 3.75685 3.75999 3.79591 3.82089 Alpha virt. eigenvalues -- 3.83682 3.89759 3.90277 3.92140 3.95212 Alpha virt. eigenvalues -- 3.98910 4.01103 4.07530 4.11022 4.14302 Alpha virt. eigenvalues -- 4.21470 4.43045 4.52326 4.59038 4.70378 Alpha virt. eigenvalues -- 4.81159 5.00987 5.04775 5.27104 5.55927 Alpha virt. eigenvalues -- 5.92773 6.19446 6.24065 6.24593 6.40421 Alpha virt. eigenvalues -- 6.42639 6.84688 6.94759 6.98385 7.01302 Alpha virt. eigenvalues -- 7.27672 7.32211 7.56388 7.69349 7.86639 Alpha virt. eigenvalues -- 23.62910 23.86791 23.99850 24.03055 24.05173 Alpha virt. eigenvalues -- 24.10979 24.14719 24.21848 48.11488 49.97441 Alpha virt. eigenvalues -- 289.77170 289.90441 290.097161020.95432 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.82093 -62.47514 -56.29497 -56.29109 -56.29098 1 1 C 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 3 2PX -0.00000 -0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 5 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 6 3S -0.00000 -0.00002 0.00000 0.00001 0.00002 7 3PX 0.00000 0.00001 -0.00003 -0.00000 0.00000 8 3PY 0.00000 0.00000 0.00001 -0.00001 0.00001 9 3PZ 0.00000 0.00001 -0.00000 0.00000 -0.00000 10 4S 0.00001 0.00009 0.00019 0.00006 -0.00053 11 4PX -0.00000 -0.00006 0.00002 0.00003 0.00016 12 4PY -0.00001 -0.00008 -0.00018 -0.00006 0.00009 13 4PZ -0.00000 -0.00002 -0.00005 -0.00001 0.00005 14 5S 0.00003 0.00041 -0.00086 0.00153 0.00079 15 5PX -0.00000 -0.00001 0.00030 -0.00005 0.00004 16 5PY -0.00000 -0.00003 -0.00003 -0.00026 -0.00007 17 5PZ -0.00000 -0.00003 0.00006 -0.00002 -0.00009 18 6D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 22 6D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.00000 -0.00000 -0.00000 24 7D+1 0.00000 0.00001 0.00000 -0.00000 -0.00001 25 7D-1 -0.00000 -0.00000 0.00001 0.00000 -0.00001 26 7D+2 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 27 7D-2 0.00000 0.00002 0.00001 0.00000 -0.00000 28 2 C 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 30 2PX 0.00000 0.00000 0.00001 -0.00000 -0.00000 31 2PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 32 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00001 33 3S -0.00001 -0.00008 -0.00002 0.00000 0.00000 34 3PX 0.00000 0.00002 -0.00007 0.00000 0.00001 35 3PY -0.00000 -0.00001 -0.00000 -0.00001 0.00001 36 3PZ -0.00000 -0.00000 -0.00001 0.00000 -0.00002 37 4S -0.00000 0.00000 0.00088 -0.00004 0.00001 38 4PX -0.00001 -0.00017 -0.00085 -0.00009 0.00009 39 4PY -0.00001 -0.00010 -0.00009 0.00003 0.00055 40 4PZ -0.00000 -0.00001 0.00000 0.00000 0.00012 41 5S 0.00048 0.00693 0.01192 0.00114 -0.00072 42 5PX -0.00012 -0.00166 -0.00248 -0.00115 -0.00040 43 5PY -0.00003 -0.00047 0.00021 -0.00088 -0.00177 44 5PZ -0.00000 -0.00005 -0.00003 -0.00037 0.00019 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 49 6D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 50 7D 0 -0.00000 -0.00005 -0.00003 0.00000 -0.00001 51 7D+1 -0.00000 -0.00001 0.00000 -0.00002 0.00000 52 7D-1 -0.00000 -0.00001 0.00001 0.00000 -0.00000 53 7D+2 0.00000 0.00002 0.00011 -0.00002 0.00000 54 7D-2 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 55 3 C 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 56 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 57 2PX 0.00000 0.00001 0.00002 -0.00000 -0.00000 58 2PY 0.00000 0.00000 0.00000 -0.00000 0.00001 59 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 60 3S 0.00000 0.00005 -0.00006 0.00000 -0.00001 61 3PX -0.00001 -0.00007 -0.00007 0.00000 0.00000 62 3PY -0.00000 -0.00000 -0.00000 0.00000 -0.00009 63 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00001 64 4S -0.00015 -0.00213 0.00016 0.00002 0.00002 65 4PX 0.00006 0.00082 -0.00131 -0.00009 0.00006 66 4PY 0.00000 0.00006 0.00014 0.00000 -0.00175 67 4PZ 0.00000 0.00000 -0.00002 -0.00005 0.00013 68 5S -0.00060 -0.00851 0.00146 -0.00181 -0.00110 69 5PX -0.00026 -0.00368 -0.00873 -0.00103 0.00017 70 5PY 0.00014 0.00198 0.00037 0.00090 0.02496 71 5PZ -0.00001 -0.00015 -0.00003 0.00059 -0.00273 72 6D 0 -0.00000 -0.00001 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00002 -0.00000 -0.00000 76 6D-2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 77 7D 0 0.00001 0.00012 -0.00000 -0.00000 -0.00001 78 7D+1 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 79 7D-1 0.00000 0.00004 -0.00002 0.00000 0.00001 80 7D+2 0.00001 0.00019 -0.00016 0.00001 0.00002 81 7D-2 0.00000 0.00001 -0.00001 -0.00003 0.00008 82 4 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 83 2S 0.00000 0.00001 -0.00001 -0.00000 0.00000 84 2PX -0.00000 -0.00001 -0.00001 0.00000 -0.00000 85 2PY 0.00000 0.00001 0.00001 0.00000 -0.00000 86 2PZ -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 338 4PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 316 317 318 319 320 316 7D 0 0.00055 317 7D+1 0.00000 0.00027 318 7D-1 0.00000 0.00000 0.00127 319 7D+2 0.00000 0.00000 0.00000 0.00151 320 7D-2 0.00000 0.00000 -0.00000 -0.00000 0.00095 321 15 H 1S 0.00046 0.00019 0.00000 0.00175 0.00012 322 2S 0.00029 0.00013 0.00000 0.00109 0.00009 323 3S -0.00001 0.00002 0.00000 0.00010 0.00001 324 4PX 0.00001 0.00003 0.00000 0.00003 0.00001 325 4PY -0.00000 0.00000 0.00001 0.00003 0.00019 326 4PZ 0.00005 0.00019 0.00002 0.00000 0.00000 327 16 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 328 2S -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 329 3S -0.00001 0.00000 -0.00001 -0.00004 -0.00001 330 4PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 331 4PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 332 4PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 333 17 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 334 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 335 3S 0.00001 0.00000 0.00000 0.00003 -0.00000 336 4PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 337 4PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 338 4PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 321 322 323 324 325 321 15 H 1S 0.08150 322 2S 0.07076 0.12868 323 3S 0.01260 0.03829 0.03479 324 4PX 0.00000 0.00000 0.00000 0.00308 325 4PY 0.00000 0.00000 0.00000 -0.00000 0.00092 326 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 327 16 H 1S -0.00000 0.00002 0.00049 0.00000 0.00000 328 2S -0.00001 0.00017 0.00196 0.00001 0.00005 329 3S 0.00028 0.00159 0.00361 0.00001 -0.00002 330 4PX -0.00000 0.00000 0.00001 -0.00000 0.00000 331 4PY 0.00000 0.00004 0.00006 -0.00000 0.00000 332 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 333 17 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 334 2S 0.00000 0.00000 -0.00015 0.00000 0.00000 335 3S 0.00003 0.00022 -0.00007 0.00001 0.00002 336 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 337 4PY 0.00000 -0.00000 -0.00001 0.00000 -0.00000 338 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 326 327 328 329 330 326 4PZ 0.00155 327 16 H 1S 0.00000 0.08255 328 2S 0.00000 0.08649 0.18292 329 3S -0.00000 0.01434 0.04619 0.02407 330 4PX 0.00000 0.00000 0.00000 0.00000 0.00185 331 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 332 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 333 17 H 1S -0.00000 -0.00001 -0.00077 -0.00224 -0.00001 334 2S -0.00000 -0.00083 -0.00688 -0.00967 -0.00023 335 3S -0.00000 -0.00171 -0.00708 -0.00630 -0.00019 336 4PX 0.00000 0.00002 0.00027 0.00006 0.00002 337 4PY -0.00000 -0.00001 -0.00024 -0.00022 -0.00001 338 4PZ 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 331 332 333 334 335 331 4PY 0.00021 332 4PZ -0.00000 0.00058 333 17 H 1S 0.00002 0.00000 0.08273 334 2S 0.00025 0.00002 0.08713 0.18607 335 3S 0.00008 0.00001 0.01225 0.04101 0.02097 336 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 337 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 338 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 336 337 338 336 4PX 0.00042 337 4PY -0.00000 0.00162 338 4PZ -0.00000 0.00000 0.00070 Gross orbital populations: 1 1 1 C 1S 1.10315 2 2S 0.88523 3 2PX 0.22999 4 2PY 0.23629 5 2PZ 0.19999 6 3S 0.75566 7 3PX 0.48107 8 3PY 0.49141 9 3PZ 0.45718 10 4S 0.45590 11 4PX 0.22679 12 4PY 0.24991 13 4PZ 0.41419 14 5S 0.07897 15 5PX 0.01830 16 5PY 0.01981 17 5PZ 0.03028 18 6D 0 0.00148 19 6D+1 0.00083 20 6D-1 0.00146 21 6D+2 0.00370 22 6D-2 0.00423 23 7D 0 0.00269 24 7D+1 0.00331 25 7D-1 0.00684 26 7D+2 0.01044 27 7D-2 0.00228 28 2 C 1S 1.10349 29 2S 0.88490 30 2PX 0.23575 31 2PY 0.21163 32 2PZ 0.18123 33 3S 0.78180 34 3PX 0.52513 35 3PY 0.45941 36 3PZ 0.43524 37 4S 0.28749 38 4PX 0.10256 39 4PY -0.03300 40 4PZ 0.27977 41 5S -0.15503 42 5PX 0.03993 43 5PY 0.07170 44 5PZ 0.05067 45 6D 0 0.00267 46 6D+1 0.00231 47 6D-1 0.00511 48 6D+2 0.00875 49 6D-2 0.00791 50 7D 0 0.01050 51 7D+1 0.03239 52 7D-1 0.03993 53 7D+2 0.05308 54 7D-2 0.04542 55 3 C 1S 1.10328 56 2S 0.88501 57 2PX 0.22702 58 2PY 0.24442 59 2PZ 0.17867 60 3S 0.77684 61 3PX 0.52952 62 3PY 0.53874 63 3PZ 0.44196 64 4S 0.32921 65 4PX 0.07887 66 4PY 0.14573 67 4PZ 0.29869 68 5S -0.33264 69 5PX -0.02947 70 5PY -0.17818 71 5PZ -0.07843 72 6D 0 0.00174 73 6D+1 0.00152 74 6D-1 0.00181 75 6D+2 0.00601 76 6D-2 0.00592 77 7D 0 0.00653 78 7D+1 0.02771 79 7D-1 0.02657 80 7D+2 0.03794 81 7D-2 0.01933 82 4 C 1S 1.10329 83 2S 0.88503 84 2PX 0.24214 85 2PY 0.23972 86 2PZ 0.17068 87 3S 0.78025 88 3PX 0.52730 89 3PY 0.51915 90 3PZ 0.41631 91 4S 0.39705 92 4PX 0.15288 93 4PY 0.23683 94 4PZ 0.33716 95 5S -0.10104 96 5PX -0.04718 97 5PY -0.03329 98 5PZ 0.01093 99 6D 0 0.00166 100 6D+1 0.00169 101 6D-1 0.00103 102 6D+2 0.00532 103 6D-2 0.00538 104 7D 0 0.00456 105 7D+1 0.02143 106 7D-1 0.01090 107 7D+2 0.01736 108 7D-2 0.02465 109 5 C 1S 1.10324 110 2S 0.88518 111 2PX 0.24263 112 2PY 0.23621 113 2PZ 0.17641 114 3S 0.77939 115 3PX 0.52923 116 3PY 0.51676 117 3PZ 0.43030 118 4S 0.38284 119 4PX 0.18020 120 4PY 0.20048 121 4PZ 0.34868 122 5S 0.35414 123 5PX 0.02120 124 5PY -0.00865 125 5PZ 0.03552 126 6D 0 0.00173 127 6D+1 0.00169 128 6D-1 0.00112 129 6D+2 0.00513 130 6D-2 0.00576 131 7D 0 0.00294 132 7D+1 0.02079 133 7D-1 0.01294 134 7D+2 0.02059 135 7D-2 0.04494 136 6 C 1S 1.10349 137 2S 0.88498 138 2PX 0.17703 139 2PY 0.25797 140 2PZ 0.18860 141 3S 0.77328 142 3PX 0.44330 143 3PY 0.54781 144 3PZ 0.45892 145 4S 0.47070 146 4PX 0.05497 147 4PY 0.10473 148 4PZ 0.31543 149 5S -0.34559 150 5PX 0.08051 151 5PY -0.36668 152 5PZ -0.02441 153 6D 0 0.00145 154 6D+1 0.00150 155 6D-1 0.00212 156 6D+2 0.00452 157 6D-2 0.00638 158 7D 0 0.00878 159 7D+1 0.02443 160 7D-1 0.02936 161 7D+2 0.07517 162 7D-2 0.03569 163 7 C 1S 1.10324 164 2S 0.88519 165 2PX 0.24273 166 2PY 0.23568 167 2PZ 0.17701 168 3S 0.77943 169 3PX 0.52819 170 3PY 0.51691 171 3PZ 0.43159 172 4S 0.37990 173 4PX 0.18343 174 4PY 0.19945 175 4PZ 0.34814 176 5S 0.28719 177 5PX 0.06990 178 5PY -0.05398 179 5PZ 0.03291 180 6D 0 0.00173 181 6D+1 0.00173 182 6D-1 0.00115 183 6D+2 0.00519 184 6D-2 0.00565 185 7D 0 0.00325 186 7D+1 0.02046 187 7D-1 0.01325 188 7D+2 0.01892 189 7D-2 0.04601 190 8 C 1S 1.10328 191 2S 0.88501 192 2PX 0.24245 193 2PY 0.23670 194 2PZ 0.17374 195 3S 0.77987 196 3PX 0.52791 197 3PY 0.51386 198 3PZ 0.42199 199 4S 0.39692 200 4PX 0.17671 201 4PY 0.22695 202 4PZ 0.34102 203 5S 0.45742 204 5PX 0.10328 205 5PY 0.10291 206 5PZ 0.01960 207 6D 0 0.00165 208 6D+1 0.00179 209 6D-1 0.00103 210 6D+2 0.00530 211 6D-2 0.00540 212 7D 0 0.00477 213 7D+1 0.02233 214 7D-1 0.01071 215 7D+2 0.01826 216 7D-2 0.02378 217 9 H 1S 0.28070 218 2S 0.52380 219 3S 0.07543 220 4PX 0.00698 221 4PY 0.01471 222 4PZ 0.00633 223 10 H 1S 0.27950 224 2S 0.51515 225 3S 0.06364 226 4PX 0.00730 227 4PY 0.01432 228 4PZ 0.00653 229 11 Br 1S 0.74784 230 2S 1.21095 231 3S 1.18972 232 4S 0.79290 233 5S 1.01348 234 6S 1.01005 235 7S 1.31709 236 8S 0.66398 237 9S 0.01058 238 9PX 0.00570 239 9PY 0.03050 240 9PZ 0.02439 241 10PX 0.15797 242 10PY 0.15852 243 10PZ 0.15849 244 11PX 1.83212 245 11PY 1.83187 246 11PZ 1.83190 247 12PX 1.59197 248 12PY 1.61308 249 12PZ 1.61208 250 13PX 0.37261 251 13PY 0.35376 252 13PZ 0.35556 253 14PX 0.24845 254 14PY 0.33796 255 14PZ 0.32988 256 15PX 0.68279 257 15PY 1.05914 258 15PZ 1.05314 259 16PX 0.22723 260 16PY 0.61112 261 16PZ 0.57745 262 17D 0 1.55077 263 17D+1 1.55004 264 17D-1 1.55141 265 17D+2 1.54993 266 17D-2 1.54941 267 18D 0 0.39962 268 18D+1 0.39940 269 18D-1 0.39759 270 18D+2 0.40165 271 18D-2 0.40142 272 19D 0 0.04570 273 19D+1 0.04746 274 19D-1 0.04638 275 19D+2 0.04698 276 19D-2 0.04441 277 20D 0 0.00938 278 20D+1 0.02366 279 20D-1 0.00503 280 20D+2 0.01475 281 20D-2 0.01281 282 12 H 1S 0.27947 283 2S 0.51496 284 3S 0.06296 285 4PX 0.00698 286 4PY 0.01466 287 4PZ 0.00648 288 13 H 1S 0.27946 289 2S 0.51106 290 3S 0.06527 291 4PX 0.00810 292 4PY 0.01425 293 4PZ 0.00604 294 14 O 1S 1.08387 295 2S 0.90903 296 2PX 0.29084 297 2PY 0.31357 298 2PZ 0.37610 299 3S 0.99531 300 3PX 0.62371 301 3PY 0.66986 302 3PZ 0.76307 303 4S 0.85618 304 4PX 0.39404 305 4PY 0.48594 306 4PZ 0.62167 307 5S -0.00492 308 5PX -0.01788 309 5PY 0.01009 310 5PZ 0.03635 311 6D 0 0.00040 312 6D+1 0.00012 313 6D-1 0.00033 314 6D+2 0.00124 315 6D-2 0.00036 316 7D 0 0.00348 317 7D+1 0.00137 318 7D-1 0.00646 319 7D+2 0.01130 320 7D-2 0.00438 321 15 H 1S 0.26933 322 2S 0.35440 323 3S 0.04146 324 4PX 0.03008 325 4PY 0.01281 326 4PZ 0.01833 327 16 H 1S 0.27804 328 2S 0.52250 329 3S 0.09188 330 4PX 0.01693 331 4PY 0.00368 332 4PZ 0.00729 333 17 H 1S 0.27861 334 2S 0.52229 335 3S 0.07903 336 4PX 0.00551 337 4PY 0.01477 338 4PZ 0.00831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.890215 0.294892 -0.517675 0.108846 -0.092921 0.005261 2 C 0.294892 7.602848 -2.306165 0.450640 -0.237338 -0.303076 3 C -0.517675 -2.306165 8.957305 -1.410167 0.804437 -0.582604 4 C 0.108846 0.450640 -1.410167 10.698103 -2.653992 0.418712 5 C -0.092921 -0.237338 0.804437 -2.653992 8.551059 -0.119021 6 C 0.005261 -0.303076 -0.582604 0.418712 -0.119021 6.026106 7 C 0.080519 0.683195 -0.356042 -0.510037 -0.184389 -0.084176 8 C -0.061513 -0.650323 0.778769 -1.652098 -0.042410 0.297384 9 H -0.005156 0.036267 -0.098138 -0.009797 0.002309 0.016619 10 H 0.000793 -0.007415 0.033950 0.000984 -0.008185 -0.083662 11 Br 0.000244 -0.004241 0.050537 0.039516 0.109873 -0.220307 12 H 0.000426 -0.000629 0.028602 -0.034017 0.443654 -0.090738 13 H 0.001904 -0.033743 -0.053473 0.408347 -0.023270 0.032477 14 O -0.058991 0.125595 -0.001043 0.049352 -0.012485 0.002438 15 H -0.052801 0.114235 -0.070549 0.027210 -0.008703 -0.001074 16 H 0.423653 -0.059248 0.003403 0.003257 0.003766 -0.000472 17 H 0.353700 -0.034770 0.033177 -0.003681 -0.001011 0.000582 7 8 9 10 11 12 1 C 0.080519 -0.061513 -0.005156 0.000793 0.000244 0.000426 2 C 0.683195 -0.650323 0.036267 -0.007415 -0.004241 -0.000629 3 C -0.356042 0.778769 -0.098138 0.033950 0.050537 0.028602 4 C -0.510037 -1.652098 -0.009797 0.000984 0.039516 -0.034017 5 C -0.184389 -0.042410 0.002309 -0.008185 0.109873 0.443654 6 C -0.084176 0.297384 0.016619 -0.083662 -0.220307 -0.090738 7 C 7.584651 -1.261360 -0.020998 0.427619 0.111226 0.000529 8 C -1.261360 9.014828 0.409886 -0.025366 0.041524 -0.009442 9 H -0.020998 0.409886 0.581106 -0.006065 -0.000428 0.000079 10 H 0.427619 -0.025366 -0.006065 0.558690 -0.005009 -0.000014 11 Br 0.111226 0.041524 -0.000428 -0.005009 34.945079 -0.005557 12 H 0.000529 -0.009442 0.000079 -0.000014 -0.005557 0.558146 13 H -0.005569 0.014897 -0.000414 0.000054 -0.000437 -0.005620 14 O -0.005874 -0.048888 0.000001 0.000041 0.000071 0.000103 15 H 0.003177 -0.009369 -0.000063 -0.000001 -0.000014 -0.000006 16 H 0.001043 -0.001322 -0.000163 -0.000001 -0.000003 -0.000001 17 H 0.000713 0.009459 0.002907 0.000019 0.000013 0.000001 13 14 15 16 17 1 C 0.001904 -0.058991 -0.052801 0.423653 0.353700 2 C -0.033743 0.125595 0.114235 -0.059248 -0.034770 3 C -0.053473 -0.001043 -0.070549 0.003403 0.033177 4 C 0.408347 0.049352 0.027210 0.003257 -0.003681 5 C -0.023270 -0.012485 -0.008703 0.003766 -0.001011 6 C 0.032477 0.002438 -0.001074 -0.000472 0.000582 7 C -0.005569 -0.005874 0.003177 0.001043 0.000713 8 C 0.014897 -0.048888 -0.009369 -0.001322 0.009459 9 H -0.000414 0.000001 -0.000063 -0.000163 0.002907 10 H 0.000054 0.000041 -0.000001 -0.000001 0.000019 11 Br -0.000437 0.000071 -0.000014 -0.000003 0.000013 12 H -0.005620 0.000103 -0.000006 -0.000001 0.000001 13 H 0.548958 0.001206 -0.001133 -0.000011 0.000011 14 O 0.001206 8.163998 0.223403 -0.012394 0.009722 15 H -0.001133 0.223403 0.493816 0.008250 0.000036 16 H -0.000011 -0.012394 0.008250 0.586194 -0.035641 17 H 0.000011 0.009722 0.000036 -0.035641 0.573281 Mulliken charges: 1 1 C -0.371397 2 C 0.329274 3 C 0.705676 4 C 0.068823 5 C -0.531372 6 C 0.685552 7 C -0.464226 8 C -0.804658 9 H 0.092049 10 H 0.113568 11 Br -0.062087 12 H 0.114484 13 H 0.115815 14 O -0.436256 15 H 0.273586 16 H 0.079688 17 H 0.091481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200227 2 C 0.329274 3 C 0.705676 4 C 0.184638 5 C -0.416888 6 C 0.685552 7 C -0.350659 8 C -0.712609 11 Br -0.062087 14 O -0.162670 Electronic spatial extent (au): = 2875.7578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5178 Y= 0.3579 Z= 0.2344 Tot= 2.5539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1145 YY= -66.4707 ZZ= -76.0952 XY= -0.3633 XZ= 0.8328 YZ= -0.9425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7790 YY= 1.4228 ZZ= -8.2017 XY= -0.3633 XZ= 0.8328 YZ= -0.9425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0172 YYY= -2.1602 ZZZ= -1.7878 XYY= -25.2357 XXY= -12.3990 XXZ= 1.7529 XZZ= -34.1887 YZZ= -2.7973 YYZ= 1.4817 XYZ= 0.2440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2264.6239 YYYY= -416.1968 ZZZZ= -101.5563 XXXY= -104.3269 XXXZ= -3.0019 YYYX= -12.4349 YYYZ= -2.7597 ZZZX= -8.9808 ZZZY= 0.7921 XXYY= -538.3526 XXZZ= -529.5568 YYZZ= -98.5898 XXYZ= 2.4841 YYXZ= 5.2666 ZZXY= -10.5211 N-N= 6.871701220665D+02 E-N=-8.422341563731D+03 KE= 2.954136976239D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.820926 595.073796 2 O -62.475137 116.676661 3 O -56.294973 116.511833 4 O -56.291093 116.520528 5 O -56.290980 116.519499 6 O -19.166525 29.127684 7 O -10.251118 15.956484 8 O -10.238564 15.956367 9 O -10.200800 15.952034 10 O -10.193902 15.949579 11 O -10.193292 15.954328 12 O -10.192516 15.951498 13 O -10.189804 15.952501 14 O -10.166741 15.951326 15 O -8.693600 28.028544 16 O -6.524626 25.955328 17 O -6.512201 25.987339 18 O -6.511887 25.988166 19 O -2.635014 21.467831 20 O -2.631371 21.494242 21 O -2.631196 21.488561 22 O -2.621258 21.518757 23 O -2.621238 21.520721 24 O -1.076767 2.578835 25 O -0.889385 1.622657 26 O -0.824588 2.324587 27 O -0.778451 2.285462 28 O -0.769712 1.717313 29 O -0.728170 2.153726 30 O -0.651536 1.749711 31 O -0.626264 1.575431 32 O -0.594341 1.631652 33 O -0.536276 1.442140 34 O -0.512470 1.506415 35 O -0.477487 1.529013 36 O -0.470119 1.634250 37 O -0.462944 1.454905 38 O -0.444504 1.251500 39 O -0.422256 1.452453 40 O -0.406923 1.651724 41 O -0.392960 1.372429 42 O -0.388825 1.871393 43 O -0.367855 1.918596 44 O -0.364531 1.642842 45 O -0.324469 1.931056 46 O -0.296067 2.686461 47 O -0.276274 1.214080 48 O -0.270841 1.861558 49 O -0.232739 1.504692 50 V -0.054014 1.330640 51 V -0.030945 1.257765 52 V -0.019651 1.614433 53 V -0.007781 0.730543 54 V 0.005950 0.353071 55 V 0.017221 0.342427 56 V 0.025200 1.003009 57 V 0.031037 0.384979 58 V 0.035354 0.390303 59 V 0.046021 0.270110 60 V 0.047381 0.357442 61 V 0.057313 0.390690 62 V 0.063065 0.553499 63 V 0.067681 0.498296 64 V 0.076705 0.334905 65 V 0.084208 0.309756 66 V 0.085956 0.397222 67 V 0.092575 0.567805 68 V 0.098365 0.549435 69 V 0.109252 0.448411 70 V 0.116549 0.555700 71 V 0.119825 0.387796 72 V 0.133511 0.572599 73 V 0.134982 0.595915 74 V 0.138153 0.409370 75 V 0.143927 0.353784 76 V 0.151621 1.006708 77 V 0.156022 0.585362 78 V 0.160776 0.670857 79 V 0.164216 0.619208 80 V 0.172421 0.761416 81 V 0.179567 0.909699 82 V 0.180539 0.764618 83 V 0.182614 0.753358 84 V 0.187195 0.632655 85 V 0.201405 0.619205 86 V 0.205162 0.783644 87 V 0.210093 0.645763 88 V 0.213127 0.679738 89 V 0.216758 0.692066 90 V 0.222600 0.574117 91 V 0.229735 0.539562 92 V 0.236271 0.730978 93 V 0.246960 0.911735 94 V 0.249910 1.309752 95 V 0.254700 0.843534 96 V 0.263379 0.759653 97 V 0.276441 0.799159 98 V 0.281702 0.968943 99 V 0.287949 0.743349 100 V 0.291678 0.998377 101 V 0.299361 1.074747 102 V 0.302689 1.112840 103 V 0.318933 1.361271 104 V 0.324417 1.208094 105 V 0.337851 1.407525 106 V 0.343752 1.302566 107 V 0.358727 0.860538 108 V 0.367381 1.618536 109 V 0.376321 1.500021 110 V 0.387088 1.633730 111 V 0.396690 1.603793 112 V 0.420395 1.739704 113 V 0.429771 1.677886 114 V 0.438876 1.693870 115 V 0.465592 1.507403 116 V 0.478425 1.549980 117 V 0.489482 1.548132 118 V 0.497263 1.686345 119 V 0.505227 1.491920 120 V 0.516055 1.403829 121 V 0.523702 1.552754 122 V 0.531571 1.329684 123 V 0.541080 1.429488 124 V 0.549421 1.714571 125 V 0.557024 1.618596 126 V 0.558094 1.524192 127 V 0.569069 1.500286 128 V 0.574624 1.819965 129 V 0.582168 1.786995 130 V 0.604940 1.626551 131 V 0.610632 1.711409 132 V 0.621449 1.652076 133 V 0.625995 1.752692 134 V 0.634895 1.722205 135 V 0.643152 1.676205 136 V 0.650309 1.836864 137 V 0.657211 1.829043 138 V 0.667148 1.684404 139 V 0.683059 1.942652 140 V 0.687016 1.813205 141 V 0.691163 1.663465 142 V 0.708137 2.188513 143 V 0.717127 1.589261 144 V 0.724657 1.749910 145 V 0.752636 1.560060 146 V 0.756438 1.693825 147 V 0.759813 2.025122 148 V 0.773646 1.724661 149 V 0.778221 2.063842 150 V 0.790376 2.258845 151 V 0.798790 1.847391 152 V 0.813788 1.806397 153 V 0.825977 2.005896 154 V 0.838926 1.749898 155 V 0.850307 1.968755 156 V 0.861541 2.049006 157 V 0.867324 1.493304 158 V 0.884403 1.661800 159 V 0.887096 1.763276 160 V 0.891241 1.903837 161 V 0.915300 2.027481 162 V 0.925158 1.650181 163 V 0.960944 1.556768 164 V 0.981802 2.453144 165 V 1.016521 1.957691 166 V 1.038251 1.964974 167 V 1.061643 1.798665 168 V 1.068228 2.001831 169 V 1.075278 2.012342 170 V 1.094821 2.009662 171 V 1.115197 2.184347 172 V 1.136317 2.074965 173 V 1.145952 1.930986 174 V 1.161775 2.114372 175 V 1.174817 2.005921 176 V 1.184285 2.002855 177 V 1.205109 2.134872 178 V 1.235439 2.191241 179 V 1.254167 2.056268 180 V 1.275254 2.361795 181 V 1.289132 2.434008 182 V 1.296821 2.548005 183 V 1.304068 2.477984 184 V 1.324888 2.307488 185 V 1.338487 2.529994 186 V 1.345675 2.388603 187 V 1.359589 2.537101 188 V 1.398676 2.748095 189 V 1.410392 2.614255 190 V 1.446206 2.365507 191 V 1.466401 3.075874 192 V 1.488836 2.579233 193 V 1.516533 2.847969 194 V 1.532799 3.088161 195 V 1.556739 2.868707 196 V 1.576307 2.783123 197 V 1.605723 2.566001 198 V 1.638872 3.111887 199 V 1.682273 2.926414 200 V 1.715775 2.624297 201 V 1.722871 3.252790 202 V 1.731363 3.144864 203 V 1.754032 2.638571 204 V 1.767355 2.981985 205 V 1.772038 2.764057 206 V 1.781258 2.980463 207 V 1.824917 4.721273 208 V 1.833086 4.664691 209 V 1.854985 4.560418 210 V 1.877750 6.112343 211 V 1.911809 4.516409 212 V 1.937595 4.024200 213 V 1.987198 4.982025 214 V 1.991615 3.475913 215 V 2.002684 4.842417 216 V 2.041364 4.482389 217 V 2.095737 3.254068 218 V 2.116617 4.369458 219 V 2.140657 3.819038 220 V 2.148254 5.189341 221 V 2.177060 3.172204 222 V 2.201527 5.781859 223 V 2.264152 5.096059 224 V 2.277716 4.327952 225 V 2.300254 4.257011 226 V 2.349088 5.434518 227 V 2.366887 4.417005 228 V 2.413221 4.035437 229 V 2.483934 4.056611 230 V 2.492425 4.181959 231 V 2.520388 4.024097 232 V 2.559853 3.969368 233 V 2.628247 5.670055 234 V 2.640100 3.972719 235 V 2.648296 4.666184 236 V 2.728353 4.342005 237 V 2.739416 4.586094 238 V 2.754003 4.242120 239 V 2.773517 4.503983 240 V 2.789496 5.582632 241 V 2.800042 6.086156 242 V 2.814480 4.490751 243 V 2.836915 6.211983 244 V 2.854369 5.890374 245 V 2.902173 6.017059 246 V 2.929821 5.354540 247 V 2.939967 5.312144 248 V 2.955133 5.774874 249 V 2.973091 5.619216 250 V 2.996563 4.838214 251 V 3.053918 5.091979 252 V 3.073214 5.017269 253 V 3.088847 5.012820 254 V 3.104793 6.288687 255 V 3.124451 5.022270 256 V 3.171836 5.480865 257 V 3.183732 5.770700 258 V 3.206184 5.104628 259 V 3.216099 5.216908 260 V 3.271637 5.099395 261 V 3.275859 5.582000 262 V 3.286635 5.353228 263 V 3.322528 5.498736 264 V 3.327822 5.437572 265 V 3.354582 5.792960 266 V 3.366053 5.223228 267 V 3.384265 5.441373 268 V 3.417336 5.887786 269 V 3.436495 6.032506 270 V 3.445122 5.894638 271 V 3.496222 5.592357 272 V 3.505099 5.846556 273 V 3.533204 5.918415 274 V 3.534726 6.640419 275 V 3.560459 5.632149 276 V 3.569315 6.473728 277 V 3.574831 5.986057 278 V 3.590207 5.510920 279 V 3.600390 5.432072 280 V 3.609482 6.021444 281 V 3.627925 5.704775 282 V 3.642125 6.285267 283 V 3.673466 5.557267 284 V 3.681755 5.846529 285 V 3.707850 5.596125 286 V 3.756852 5.901053 287 V 3.759986 5.966206 288 V 3.795911 6.155598 289 V 3.820888 6.053742 290 V 3.836816 6.232378 291 V 3.897591 5.954137 292 V 3.902770 6.068627 293 V 3.921398 6.192661 294 V 3.952122 6.289460 295 V 3.989096 6.591193 296 V 4.011027 6.199109 297 V 4.075302 6.418021 298 V 4.110223 6.165198 299 V 4.143016 6.317348 300 V 4.214698 6.407049 301 V 4.430446 6.805238 302 V 4.523261 6.811890 303 V 4.590382 7.260073 304 V 4.703781 7.415963 305 V 4.811586 7.678226 306 V 5.009866 11.325151 307 V 5.047749 8.601495 308 V 5.271037 8.386362 309 V 5.559266 11.912237 310 V 5.927734 12.195991 311 V 6.194459 20.515607 312 V 6.240647 20.521277 313 V 6.245934 20.529940 314 V 6.404208 20.420595 315 V 6.426394 22.322181 316 V 6.846882 10.308744 317 V 6.947588 10.521210 318 V 6.983848 28.471165 319 V 7.013016 10.658821 320 V 7.276716 10.714214 321 V 7.322111 10.854116 322 V 7.563880 30.994758 323 V 7.693486 31.095190 324 V 7.866392 31.242566 325 V 23.629098 60.262344 326 V 23.867907 60.318186 327 V 23.998500 60.358650 328 V 24.030550 60.385711 329 V 24.051729 60.394455 330 V 24.109793 60.452387 331 V 24.147190 60.421364 332 V 24.218485 60.488195 333 V 48.114883 178.545361 334 V 49.974413 123.685985 335 V 289.771696 757.825459 336 V 289.904407 757.933375 337 V 290.097164 758.095766 338 V 1020.954318 2598.762166 Total kinetic energy from orbitals= 2.954136976239D+03 ******************************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: C8H7OBr 4'-bromoacetophenone enol 1 Storage needed: 344408 in NPA, 458332 in NBO ( 104856019 available) GSVD: LWork= 50884 too small for GESVD, short by 74252 words or 74252 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -10.02407 2 C 1 S Val( 2S) 1.03198 -0.21326 3 C 1 S Ryd( 3S) 0.00081 0.94675 4 C 1 S Ryd( 4S) 0.00006 2.69421 5 C 1 S Ryd( 5S) 0.00001 20.45892 6 C 1 px Val( 2p) 1.15653 -0.06790 7 C 1 px Ryd( 3p) 0.00178 0.82063 8 C 1 px Ryd( 4p) 0.00021 1.08651 9 C 1 px Ryd( 5p) 0.00010 2.68276 10 C 1 py Val( 2p) 1.14160 -0.07791 11 C 1 py Ryd( 3p) 0.00382 0.63413 12 C 1 py Ryd( 4p) 0.00025 1.26236 13 C 1 py Ryd( 5p) 0.00011 2.62706 14 C 1 pz Val( 2p) 1.14272 -0.12760 15 C 1 pz Ryd( 3p) 0.00307 0.44326 16 C 1 pz Ryd( 4p) 0.00015 0.78211 17 C 1 pz Ryd( 5p) 0.00003 2.38641 18 C 1 dxy Ryd( 3d) 0.00174 1.95527 19 C 1 dxy Ryd( 4d) 0.00009 3.22358 20 C 1 dxz Ryd( 3d) 0.00061 1.33769 21 C 1 dxz Ryd( 4d) 0.00007 2.86224 22 C 1 dyz Ryd( 3d) 0.00077 1.48083 23 C 1 dyz Ryd( 4d) 0.00007 2.91374 24 C 1 dx2y2 Ryd( 3d) 0.00072 1.80441 25 C 1 dx2y2 Ryd( 4d) 0.00036 3.10932 26 C 1 dz2 Ryd( 3d) 0.00146 1.62953 27 C 1 dz2 Ryd( 4d) 0.00004 3.04080 28 C 2 S Cor( 1S) 1.99880 -10.11763 29 C 2 S Val( 2S) 0.84214 -0.15874 30 C 2 S Ryd( 3S) 0.00124 1.00725 31 C 2 S Ryd( 4S) 0.00009 3.86476 32 C 2 S Ryd( 5S) 0.00003 18.94416 33 C 2 px Val( 2p) 1.01235 -0.06773 34 C 2 px Ryd( 4p) 0.00301 1.22950 35 C 2 px Ryd( 3p) 0.00056 0.58929 36 C 2 px Ryd( 5p) 0.00015 2.91476 37 C 2 py Val( 2p) 0.83616 -0.06651 38 C 2 py Ryd( 4p) 0.00973 1.13963 39 C 2 py Ryd( 3p) 0.00038 0.46205 40 C 2 py Ryd( 5p) 0.00013 3.15088 41 C 2 pz Val( 2p) 0.96374 -0.12301 42 C 2 pz Ryd( 4p) 0.00138 0.67310 43 C 2 pz Ryd( 3p) 0.00049 0.35418 44 C 2 pz Ryd( 5p) 0.00007 2.69055 45 C 2 dxy Ryd( 3d) 0.00073 3.03216 46 C 2 dxy Ryd( 4d) 0.00051 3.06778 47 C 2 dxz Ryd( 4d) 0.00058 2.51583 48 C 2 dxz Ryd( 3d) 0.00008 2.08634 49 C 2 dyz Ryd( 4d) 0.00095 2.56535 50 C 2 dyz Ryd( 3d) 0.00011 2.13446 51 C 2 dx2y2 Ryd( 3d) 0.00082 2.76378 52 C 2 dx2y2 Ryd( 4d) 0.00091 2.82898 53 C 2 dz2 Ryd( 4d) 0.00071 2.71142 54 C 2 dz2 Ryd( 3d) 0.00038 2.38676 55 C 3 S Cor( 1S) 1.99892 -10.05205 56 C 3 S Val( 2S) 0.88266 -0.14595 57 C 3 S Ryd( 3S) 0.00085 1.06318 58 C 3 S Ryd( 4S) 0.00010 2.41556 59 C 3 S Ryd( 5S) 0.00001 20.02928 60 C 3 px Val( 2p) 1.06938 -0.07798 61 C 3 px Ryd( 4p) 0.00635 1.23711 62 C 3 px Ryd( 3p) 0.00016 0.71270 63 C 3 px Ryd( 5p) 0.00011 3.56869 64 C 3 py Val( 2p) 1.10168 -0.07994 65 C 3 py Ryd( 4p) 0.00617 1.21216 66 C 3 py Ryd( 3p) 0.00031 0.56453 67 C 3 py Ryd( 5p) 0.00017 3.59985 68 C 3 pz Val( 2p) 1.02347 -0.11865 69 C 3 pz Ryd( 4p) 0.00102 0.59522 70 C 3 pz Ryd( 3p) 0.00021 0.46029 71 C 3 pz Ryd( 5p) 0.00005 2.78306 72 C 3 dxy Ryd( 3d) 0.00077 2.15829 73 C 3 dxy Ryd( 4d) 0.00072 3.80685 74 C 3 dxz Ryd( 3d) 0.00043 1.17590 75 C 3 dxz Ryd( 4d) 0.00012 3.41167 76 C 3 dyz Ryd( 3d) 0.00025 1.23897 77 C 3 dyz Ryd( 4d) 0.00027 3.39541 78 C 3 dx2y2 Ryd( 3d) 0.00101 2.18410 79 C 3 dx2y2 Ryd( 4d) 0.00075 3.64646 80 C 3 dz2 Ryd( 3d) 0.00141 1.80256 81 C 3 dz2 Ryd( 4d) 0.00007 3.55493 82 C 4 S Cor( 1S) 1.99906 -10.04094 83 C 4 S Val( 2S) 0.93910 -0.16995 84 C 4 S Ryd( 4S) 0.00133 1.02292 85 C 4 S Ryd( 3S) 0.00010 0.97563 86 C 4 S Ryd( 5S) 0.00002 21.36020 87 C 4 px Val( 2p) 1.08350 -0.06183 88 C 4 px Ryd( 4p) 0.00456 1.07171 89 C 4 px Ryd( 3p) 0.00050 0.55422 90 C 4 px Ryd( 5p) 0.00017 3.49773 91 C 4 py Val( 2p) 1.14698 -0.06571 92 C 4 py Ryd( 4p) 0.00579 0.98515 93 C 4 py Ryd( 3p) 0.00033 0.45767 94 C 4 py Ryd( 5p) 0.00011 3.50332 95 C 4 pz Val( 2p) 0.97410 -0.11891 96 C 4 pz Ryd( 4p) 0.00117 0.55321 97 C 4 pz Ryd( 3p) 0.00051 0.30750 98 C 4 pz Ryd( 5p) 0.00003 2.80709 99 C 4 dxy Ryd( 3d) 0.00084 2.10824 100 C 4 dxy Ryd( 4d) 0.00078 3.70381 101 C 4 dxz Ryd( 3d) 0.00029 1.30048 102 C 4 dxz Ryd( 4d) 0.00015 3.17886 103 C 4 dyz Ryd( 3d) 0.00039 1.25946 104 C 4 dyz Ryd( 4d) 0.00006 3.13873 105 C 4 dx2y2 Ryd( 3d) 0.00063 2.09188 106 C 4 dx2y2 Ryd( 4d) 0.00043 3.68151 107 C 4 dz2 Ryd( 3d) 0.00140 1.72388 108 C 4 dz2 Ryd( 4d) 0.00007 3.41033 109 C 5 S Cor( 1S) 1.99893 -10.03921 110 C 5 S Val( 2S) 0.94262 -0.17154 111 C 5 S Ryd( 3S) 0.00165 1.15492 112 C 5 S Ryd( 4S) 0.00021 1.47774 113 C 5 S Ryd( 5S) 0.00001 20.96379 114 C 5 px Val( 2p) 1.09866 -0.07390 115 C 5 px Ryd( 4p) 0.00646 0.89907 116 C 5 px Ryd( 3p) 0.00028 0.59027 117 C 5 px Ryd( 5p) 0.00019 3.44222 118 C 5 py Val( 2p) 1.16408 -0.08900 119 C 5 py Ryd( 4p) 0.00548 0.97379 120 C 5 py Ryd( 3p) 0.00023 0.45599 121 C 5 py Ryd( 5p) 0.00006 3.37202 122 C 5 pz Val( 2p) 0.99798 -0.12268 123 C 5 pz Ryd( 4p) 0.00121 0.49704 124 C 5 pz Ryd( 3p) 0.00040 0.31938 125 C 5 pz Ryd( 5p) 0.00002 2.78971 126 C 5 dxy Ryd( 3d) 0.00084 2.12949 127 C 5 dxy Ryd( 4d) 0.00070 3.44692 128 C 5 dxz Ryd( 3d) 0.00028 1.53033 129 C 5 dxz Ryd( 4d) 0.00012 2.89100 130 C 5 dyz Ryd( 3d) 0.00045 1.48253 131 C 5 dyz Ryd( 4d) 0.00008 2.85911 132 C 5 dx2y2 Ryd( 3d) 0.00136 2.20492 133 C 5 dx2y2 Ryd( 4d) 0.00016 3.48487 134 C 5 dz2 Ryd( 3d) 0.00140 1.84158 135 C 5 dz2 Ryd( 4d) 0.00009 3.14828 136 C 6 S Cor( 1S) 1.99857 -10.10615 137 C 6 S Val( 2S) 0.95238 -0.23381 138 C 6 S Ryd( 4S) 0.00159 1.04505 139 C 6 S Ryd( 3S) 0.00024 0.54771 140 C 6 S Ryd( 5S) 0.00001 22.76707 141 C 6 px Val( 2p) 0.96876 -0.17630 142 C 6 px Ryd( 3p) 0.00706 0.91102 143 C 6 px Ryd( 4p) 0.00017 0.96874 144 C 6 px Ryd( 5p) 0.00016 3.26930 145 C 6 py Val( 2p) 1.08287 -0.08550 146 C 6 py Ryd( 4p) 0.00626 0.70939 147 C 6 py Ryd( 3p) 0.00029 0.56973 148 C 6 py Ryd( 5p) 0.00010 3.52864 149 C 6 pz Val( 2p) 1.06725 -0.15056 150 C 6 pz Ryd( 4p) 0.00120 0.54042 151 C 6 pz Ryd( 3p) 0.00026 0.46334 152 C 6 pz Ryd( 5p) 0.00004 2.64579 153 C 6 dxy Ryd( 3d) 0.00130 1.66045 154 C 6 dxy Ryd( 4d) 0.00046 3.72038 155 C 6 dxz Ryd( 3d) 0.00153 0.95923 156 C 6 dxz Ryd( 4d) 0.00018 3.32270 157 C 6 dyz Ryd( 3d) 0.00026 1.14900 158 C 6 dyz Ryd( 4d) 0.00023 3.34127 159 C 6 dx2y2 Ryd( 3d) 0.00263 1.74629 160 C 6 dx2y2 Ryd( 4d) 0.00056 3.67805 161 C 6 dz2 Ryd( 3d) 0.00309 1.43776 162 C 6 dz2 Ryd( 4d) 0.00015 3.50695 163 C 7 S Cor( 1S) 1.99894 -10.04041 164 C 7 S Val( 2S) 0.94208 -0.17267 165 C 7 S Ryd( 3S) 0.00165 1.15632 166 C 7 S Ryd( 4S) 0.00018 1.41863 167 C 7 S Ryd( 5S) 0.00001 21.02582 168 C 7 px Val( 2p) 1.10040 -0.07530 169 C 7 px Ryd( 4p) 0.00651 0.90196 170 C 7 px Ryd( 3p) 0.00025 0.59809 171 C 7 px Ryd( 5p) 0.00019 3.42669 172 C 7 py Val( 2p) 1.16134 -0.09047 173 C 7 py Ryd( 4p) 0.00550 0.96656 174 C 7 py Ryd( 3p) 0.00024 0.47357 175 C 7 py Ryd( 5p) 0.00006 3.35124 176 C 7 pz Val( 2p) 1.00141 -0.12390 177 C 7 pz Ryd( 4p) 0.00128 0.49874 178 C 7 pz Ryd( 3p) 0.00041 0.32469 179 C 7 pz Ryd( 5p) 0.00002 2.78196 180 C 7 dxy Ryd( 3d) 0.00081 2.11963 181 C 7 dxy Ryd( 4d) 0.00071 3.44534 182 C 7 dxz Ryd( 3d) 0.00033 1.52612 183 C 7 dxz Ryd( 4d) 0.00012 2.89057 184 C 7 dyz Ryd( 3d) 0.00045 1.48434 185 C 7 dyz Ryd( 4d) 0.00008 2.86492 186 C 7 dx2y2 Ryd( 3d) 0.00135 2.20432 187 C 7 dx2y2 Ryd( 4d) 0.00014 3.47483 188 C 7 dz2 Ryd( 3d) 0.00140 1.83770 189 C 7 dz2 Ryd( 4d) 0.00009 3.14632 190 C 8 S Cor( 1S) 1.99907 -10.04451 191 C 8 S Val( 2S) 0.93592 -0.17232 192 C 8 S Ryd( 4S) 0.00126 1.07125 193 C 8 S Ryd( 3S) 0.00009 0.92109 194 C 8 S Ryd( 5S) 0.00002 21.36602 195 C 8 px Val( 2p) 1.08216 -0.06570 196 C 8 px Ryd( 4p) 0.00365 1.05840 197 C 8 px Ryd( 3p) 0.00040 0.56315 198 C 8 px Ryd( 5p) 0.00019 3.45971 199 C 8 py Val( 2p) 1.13970 -0.06731 200 C 8 py Ryd( 4p) 0.00572 1.01336 201 C 8 py Ryd( 3p) 0.00027 0.47865 202 C 8 py Ryd( 5p) 0.00011 3.44800 203 C 8 pz Val( 2p) 0.98415 -0.12239 204 C 8 pz Ryd( 4p) 0.00072 0.55632 205 C 8 pz Ryd( 3p) 0.00049 0.32126 206 C 8 pz Ryd( 5p) 0.00002 2.79794 207 C 8 dxy Ryd( 3d) 0.00085 2.09223 208 C 8 dxy Ryd( 4d) 0.00077 3.68336 209 C 8 dxz Ryd( 3d) 0.00032 1.31112 210 C 8 dxz Ryd( 4d) 0.00015 3.16818 211 C 8 dyz Ryd( 3d) 0.00039 1.27318 212 C 8 dyz Ryd( 4d) 0.00007 3.13585 213 C 8 dx2y2 Ryd( 3d) 0.00063 2.13183 214 C 8 dx2y2 Ryd( 4d) 0.00050 3.66846 215 C 8 dz2 Ryd( 3d) 0.00133 1.72716 216 C 8 dz2 Ryd( 4d) 0.00005 3.39076 217 H 9 S Val( 1S) 0.78607 0.03627 218 H 9 S Ryd( 2S) 0.00075 1.20623 219 H 9 S Ryd( 3S) 0.00014 1.85337 220 H 9 px Ryd( 2p) 0.00014 2.66737 221 H 9 py Ryd( 2p) 0.00035 2.81129 222 H 9 pz Ryd( 2p) 0.00021 1.96163 223 H 10 S Val( 1S) 0.77517 0.03863 224 H 10 S Ryd( 2S) 0.00077 1.10613 225 H 10 S Ryd( 3S) 0.00017 1.90784 226 H 10 px Ryd( 2p) 0.00013 2.63663 227 H 10 py Ryd( 2p) 0.00031 2.80745 228 H 10 pz Ryd( 2p) 0.00022 1.91776 229 Br 11 S Cor( 1S) 2.00000 -481.31190 230 Br 11 S Cor( 2S) 2.00000 -60.72897 231 Br 11 S Cor( 3S) 1.99977 -11.55103 232 Br 11 S Val( 4S) 1.86457 -1.05045 233 Br 11 S Ryd( 6S) 0.00267 0.77855 234 Br 11 S Ryd( 5S) 0.00018 0.31098 235 Br 11 S Ryd( 7S) 0.00000 15.08818 236 Br 11 S Ryd( 8S) 0.00000 103.62345 237 Br 11 S Ryd( 9S) 0.00000 956.57153 238 Br 11 px Cor( 2p) 2.00000 -56.04924 239 Br 11 px Cor( 3p) 1.99985 -6.75936 240 Br 11 px Val( 4p) 1.14257 -0.24546 241 Br 11 px Ryd( 5p) 0.00432 0.42463 242 Br 11 px Ryd( 6p) 0.00007 0.43017 243 Br 11 px Ryd( 7p) 0.00003 2.10309 244 Br 11 px Ryd( 8p) 0.00000 12.29083 245 Br 11 px Ryd( 9p) 0.00000 285.06818 246 Br 11 py Cor( 2p) 2.00000 -56.04541 247 Br 11 py Cor( 3p) 1.99999 -6.74994 248 Br 11 py Val( 4p) 1.97510 -0.29977 249 Br 11 py Ryd( 5p) 0.00165 0.45011 250 Br 11 py Ryd( 6p) 0.00009 0.47733 251 Br 11 py Ryd( 7p) 0.00001 1.87678 252 Br 11 py Ryd( 8p) 0.00000 12.16245 253 Br 11 py Ryd( 9p) 0.00000 285.05410 254 Br 11 pz Cor( 2p) 2.00000 -56.04552 255 Br 11 pz Cor( 3p) 1.99999 -6.75028 256 Br 11 pz Val( 4p) 1.93514 -0.29860 257 Br 11 pz Ryd( 5p) 0.00139 0.43101 258 Br 11 pz Ryd( 6p) 0.00006 0.43547 259 Br 11 pz Ryd( 7p) 0.00001 1.79653 260 Br 11 pz Ryd( 8p) 0.00000 12.11985 261 Br 11 pz Ryd( 9p) 0.00000 285.04877 262 Br 11 dxy Cor( 3d) 1.99992 -2.63099 263 Br 11 dxy Ryd( 4d) 0.00045 1.17664 264 Br 11 dxy Ryd( 5d) 0.00003 1.80971 265 Br 11 dxy Ryd( 6d) 0.00000 6.32791 266 Br 11 dxz Cor( 3d) 1.99994 -2.63124 267 Br 11 dxz Ryd( 4d) 0.00224 0.93978 268 Br 11 dxz Ryd( 5d) 0.00015 1.59721 269 Br 11 dxz Ryd( 6d) 0.00000 6.22810 270 Br 11 dyz Cor( 3d) 1.99999 -2.62122 271 Br 11 dyz Ryd( 4d) 0.00008 0.80532 272 Br 11 dyz Ryd( 5d) 0.00004 1.40163 273 Br 11 dyz Ryd( 6d) 0.00000 6.18658 274 Br 11 dx2y2 Cor( 3d) 1.99974 -2.63085 275 Br 11 dx2y2 Ryd( 4d) 0.00118 1.45693 276 Br 11 dx2y2 Ryd( 5d) 0.00016 1.92786 277 Br 11 dx2y2 Ryd( 6d) 0.00000 6.35994 278 Br 11 dz2 Cor( 3d) 1.99989 -2.62460 279 Br 11 dz2 Ryd( 4d) 0.00038 1.06303 280 Br 11 dz2 Ryd( 5d) 0.00010 1.67480 281 Br 11 dz2 Ryd( 6d) 0.00000 6.25377 282 H 12 S Val( 1S) 0.77514 0.04026 283 H 12 S Ryd( 2S) 0.00077 1.09777 284 H 12 S Ryd( 3S) 0.00018 1.91088 285 H 12 px Ryd( 2p) 0.00013 2.62778 286 H 12 py Ryd( 2p) 0.00031 2.82160 287 H 12 pz Ryd( 2p) 0.00022 1.91580 288 H 13 S Val( 1S) 0.77028 0.05311 289 H 13 S Ryd( 2S) 0.00075 1.29307 290 H 13 S Ryd( 3S) 0.00017 1.75686 291 H 13 px Ryd( 2p) 0.00017 2.69318 292 H 13 py Ryd( 2p) 0.00033 2.82225 293 H 13 pz Ryd( 2p) 0.00019 1.95763 294 O 14 S Cor( 1S) 1.99975 -18.95195 295 O 14 S Val( 2S) 1.65934 -0.92624 296 O 14 S Ryd( 4S) 0.00030 2.11974 297 O 14 S Ryd( 3S) 0.00017 1.14348 298 O 14 S Ryd( 5S) 0.00000 49.56794 299 O 14 px Val( 2p) 1.52079 -0.31747 300 O 14 px Ryd( 3p) 0.00204 0.86202 301 O 14 px Ryd( 4p) 0.00004 1.31590 302 O 14 px Ryd( 5p) 0.00003 5.40130 303 O 14 py Val( 2p) 1.63060 -0.34263 304 O 14 py Ryd( 3p) 0.00158 0.50388 305 O 14 py Ryd( 4p) 0.00024 1.23416 306 O 14 py Ryd( 5p) 0.00005 5.03799 307 O 14 pz Val( 2p) 1.86428 -0.33469 308 O 14 pz Ryd( 3p) 0.00253 0.42714 309 O 14 pz Ryd( 4p) 0.00009 1.04769 310 O 14 pz Ryd( 5p) 0.00001 4.91832 311 O 14 dxy Ryd( 3d) 0.00333 1.84019 312 O 14 dxy Ryd( 4d) 0.00003 6.99137 313 O 14 dxz Ryd( 3d) 0.00127 1.53870 314 O 14 dxz Ryd( 4d) 0.00001 6.78532 315 O 14 dyz Ryd( 3d) 0.00289 1.73962 316 O 14 dyz Ryd( 4d) 0.00002 6.89243 317 O 14 dx2y2 Ryd( 3d) 0.00482 2.07449 318 O 14 dx2y2 Ryd( 4d) 0.00005 7.02840 319 O 14 dz2 Ryd( 3d) 0.00281 1.79071 320 O 14 dz2 Ryd( 4d) 0.00001 6.87837 321 H 15 S Val( 1S) 0.51964 0.09061 322 H 15 S Ryd( 3S) 0.00068 1.50265 323 H 15 S Ryd( 2S) 0.00045 1.30868 324 H 15 px Ryd( 2p) 0.00027 2.90713 325 H 15 py Ryd( 2p) 0.00041 2.05908 326 H 15 pz Ryd( 2p) 0.00071 1.92991 327 H 16 S Val( 1S) 0.80735 0.02010 328 H 16 S Ryd( 2S) 0.00118 0.85138 329 H 16 S Ryd( 3S) 0.00012 1.91816 330 H 16 px Ryd( 2p) 0.00036 2.84238 331 H 16 py Ryd( 2p) 0.00008 2.34951 332 H 16 pz Ryd( 2p) 0.00029 1.88683 333 H 17 S Val( 1S) 0.79420 0.03381 334 H 17 S Ryd( 2S) 0.00068 0.75596 335 H 17 S Ryd( 3S) 0.00012 2.02108 336 H 17 px Ryd( 2p) 0.00016 2.45809 337 H 17 py Ryd( 2p) 0.00029 2.70910 338 H 17 pz Ryd( 2p) 0.00029 1.92219 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 WARNING: Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom Br 11 Population inversion found on atom O 14 Population inversion found on atom H 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48823 1.99908 4.47283 0.01633 6.48823 C 2 0.32379 1.99880 3.65438 0.02302 5.67621 C 3 -0.09744 1.99892 4.07720 0.02132 6.09744 C 4 -0.16239 1.99906 4.14368 0.01965 6.16239 C 5 -0.22397 1.99893 4.20335 0.02169 6.22397 C 6 -0.09759 1.99857 4.07126 0.02776 6.09759 C 7 -0.22597 1.99894 4.20523 0.02179 6.22597 C 8 -0.15901 1.99907 4.14193 0.01801 6.15901 H 9 0.21234 0.00000 0.78607 0.00159 0.78766 H 10 0.22323 0.00000 0.77517 0.00160 0.77677 Br 11 0.06824 27.99908 6.91738 0.01530 34.93176 H 12 0.22325 0.00000 0.77514 0.00161 0.77675 H 13 0.22812 0.00000 0.77028 0.00160 0.77188 O 14 -0.69708 1.99975 6.67500 0.02233 8.69708 H 15 0.47784 0.00000 0.51964 0.00252 0.52216 H 16 0.19061 0.00000 0.80735 0.00204 0.80939 H 17 0.20425 0.00000 0.79420 0.00155 0.79575 ======================================================================= * Total * 0.00000 45.99021 51.79008 0.21970 98.00000 Natural Population -------------------------------------------------------- Core 45.99021 ( 99.9787% of 46) Valence 51.79008 ( 99.5963% of 52) Natural Minimal Basis 97.78030 ( 99.7758% of 98) Natural Rydberg Basis 0.21970 ( 0.2242% of 98) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.44)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.84)2p( 2.81)4p( 0.01) C 3 [core]2S( 0.88)2p( 3.19)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.20)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.26)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.12)3p( 0.01)3d( 0.01)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.26)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.21)4p( 0.01) H 9 1S( 0.79) H 10 1S( 0.78) Br 11 [core]4S( 1.86)4p( 5.05)5p( 0.01) H 12 1S( 0.78) H 13 1S( 0.77) O 14 [core]2S( 1.66)2p( 5.02)3p( 0.01)3d( 0.02) H 15 1S( 0.52) H 16 1S( 0.81) H 17 1S( 0.79) 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 94.38666 3.61334 23 18 0 8 4 4 0.45 2(2) 1.90 94.38666 3.61334 23 18 0 8 4 4 0.45 3(1) 1.80 94.41788 3.58212 23 18 0 8 3 4 0.45 4(2) 1.80 94.41788 3.58212 23 18 0 8 3 4 0.45 5(1) 1.70 94.41788 3.58212 23 18 0 8 3 4 0.45 6(2) 1.70 94.41788 3.58212 23 18 0 8 3 4 0.45 7(1) 1.60 96.31332 1.68668 23 21 0 5 0 4 0.43 8(2) 1.60 95.72618 2.27382 23 20 0 6 1 4 0.41 9(3) 1.60 96.31332 1.68668 23 21 0 5 0 4 0.43 10(4) 1.60 96.28039 1.71961 23 21 0 5 0 4 0.45 11(5) 1.60 95.72618 2.27382 23 20 0 6 1 4 0.41 12(6) 1.60 96.31332 1.68668 23 21 0 5 0 4 0.43 13(7) 1.60 96.28039 1.71961 23 21 0 5 0 4 0.45 14(8) 1.60 95.72618 2.27382 23 20 0 6 1 4 0.41 15(9) 1.60 96.31332 1.68668 23 21 0 5 0 4 0.43 16(1) 1.50 96.31332 1.68668 23 21 0 5 0 4 0.43 17(2) 1.50 95.72618 2.27382 23 20 0 6 1 4 0.41 18(3) 1.50 96.31332 1.68668 23 21 0 5 0 4 0.43 19(4) 1.50 96.28039 1.71961 23 21 0 5 0 4 0.45 20(5) 1.50 95.72618 2.27382 23 20 0 6 1 4 0.41 21(6) 1.50 96.31332 1.68668 23 21 0 5 0 4 0.43 22(7) 1.50 96.28039 1.71961 23 21 0 5 0 4 0.45 23(8) 1.50 95.72618 2.27382 23 20 0 6 1 4 0.41 24(9) 1.50 96.31332 1.68668 23 21 0 5 0 4 0.43 25(1) 1.60 96.31332 1.68668 23 21 0 5 0 4 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 45.99023 ( 99.979% of 46) Valence Lewis 50.32309 ( 96.775% of 52) ================== ============================ Total Lewis 96.31332 ( 98.279% of 98) ----------------------------------------------------- Valence non-Lewis 1.55331 ( 1.585% of 98) Rydberg non-Lewis 0.13337 ( 0.136% of 98) ================== ============================ Total non-Lewis 1.68668 ( 1.721% of 98) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98667) BD ( 1) C 1 - C 2 ( 48.39%) 0.6957* C 1 s( 38.73%)p 1.58( 61.06%)d 0.01( 0.20%) 0.0001 0.6221 -0.0172 -0.0015 0.0007 -0.4447 0.0142 0.0057 -0.0037 -0.6001 0.0328 0.0055 -0.0058 -0.2266 0.0050 0.0007 -0.0018 0.0285 0.0057 0.0092 0.0009 0.0165 -0.0011 -0.0100 -0.0018 -0.0266 0.0032 ( 51.61%) 0.7184* C 2 s( 41.45%)p 1.41( 58.48%)d 0.00( 0.06%) 0.0000 0.6438 -0.0011 -0.0031 -0.0010 0.4621 -0.0210 -0.0002 -0.0025 0.6038 -0.0030 -0.0060 0.0003 0.0785 -0.0054 -0.0028 0.0004 0.0162 -0.0053 0.0045 -0.0001 0.0047 0.0013 -0.0016 0.0065 -0.0134 -0.0087 2. (1.94626) BD ( 2) C 1 - C 2 ( 54.89%) 0.7409* C 1 s( 0.17%)p99.99( 99.76%)d 0.47( 0.08%) 0.0001 0.0408 -0.0010 -0.0007 0.0001 -0.0316 0.0008 -0.0003 -0.0002 -0.2941 -0.0096 -0.0015 -0.0012 0.9531 0.0389 0.0098 0.0009 0.0069 0.0001 -0.0155 -0.0002 -0.0177 -0.0009 -0.0057 -0.0004 -0.0119 0.0007 ( 45.11%) 0.6716* C 2 s( 0.18%)p99.99( 99.76%)d 0.31( 0.06%) 0.0000 0.0422 -0.0031 0.0009 -0.0005 0.0192 -0.0012 -0.0026 0.0002 -0.1871 -0.0119 -0.0045 -0.0011 0.9804 0.0251 0.0149 0.0070 -0.0016 -0.0003 0.0098 -0.0020 0.0186 0.0021 0.0058 0.0016 0.0086 0.0017 3. (1.98126) BD ( 1) C 1 - H 16 ( 59.42%) 0.7708* C 1 s( 29.99%)p 2.33( 69.92%)d 0.00( 0.09%) -0.0003 0.5476 0.0095 -0.0001 -0.0003 0.8342 -0.0138 -0.0016 -0.0042 -0.0483 -0.0228 0.0067 -0.0016 -0.0107 -0.0047 0.0016 -0.0006 -0.0118 0.0008 -0.0027 -0.0001 0.0036 -0.0029 0.0168 0.0095 -0.0186 0.0015 ( 40.58%) 0.6370* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0004 -0.0200 0.0032 0.0009 4. (1.97656) BD ( 1) C 1 - H 17 ( 60.00%) 0.7746* C 1 s( 30.98%)p 2.23( 68.94%)d 0.00( 0.08%) -0.0005 0.5565 0.0052 0.0011 -0.0004 -0.3212 -0.0113 0.0079 -0.0013 0.7403 -0.0158 -0.0006 -0.0036 0.1941 -0.0054 0.0010 -0.0012 -0.0204 -0.0041 -0.0050 -0.0013 0.0082 0.0027 -0.0031 -0.0082 -0.0143 -0.0003 ( 40.00%) 0.6324* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0003 0.0102 -0.0166 -0.0051 5. (1.96855) BD ( 1) C 2 - C 3 ( 49.22%) 0.7016* C 2 s( 34.55%)p 1.89( 65.41%)d 0.00( 0.04%) -0.0001 -0.5877 -0.0084 -0.0038 -0.0015 0.8083 0.0194 -0.0133 -0.0011 0.0073 -0.0008 0.0019 -0.0025 0.0109 -0.0004 0.0006 -0.0005 -0.0016 -0.0012 -0.0006 0.0000 0.0017 0.0007 -0.0185 0.0055 0.0069 -0.0038 ( 50.78%) 0.7126* C 3 s( 31.36%)p 2.19( 68.57%)d 0.00( 0.07%) -0.0001 -0.5600 -0.0033 -0.0009 -0.0004 -0.8278 -0.0174 0.0046 0.0026 -0.0072 -0.0046 0.0021 0.0005 -0.0036 -0.0024 0.0006 0.0001 0.0001 0.0000 -0.0006 -0.0001 0.0010 -0.0008 -0.0154 -0.0131 0.0182 0.0013 6. (1.99263) BD ( 1) C 2 - O 14 ( 32.46%) 0.5697* C 2 s( 23.64%)p 3.22( 76.23%)d 0.01( 0.12%) -0.0001 0.4861 -0.0130 0.0003 -0.0005 0.3626 -0.0164 -0.0048 0.0039 -0.7733 0.0384 0.0097 0.0061 -0.1754 0.0124 0.0016 0.0009 -0.0184 0.0042 -0.0044 0.0013 0.0104 -0.0020 -0.0162 0.0113 -0.0183 -0.0043 ( 67.54%) 0.8218* O 14 s( 34.34%)p 1.90( 65.41%)d 0.01( 0.25%) 0.0000 0.5859 -0.0063 -0.0068 -0.0001 -0.2967 -0.0005 -0.0010 -0.0014 0.7342 -0.0110 -0.0076 -0.0009 0.1639 -0.0019 -0.0016 -0.0005 -0.0158 -0.0009 -0.0032 -0.0004 0.0204 0.0007 -0.0354 -0.0020 -0.0244 -0.0007 7. (1.97187) BD ( 1) C 3 - C 4 ( 51.24%) 0.7158* C 3 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) -0.0000 0.5845 -0.0028 -0.0008 -0.0004 -0.3896 -0.0104 0.0033 0.0003 -0.7079 0.0135 0.0046 -0.0004 0.0662 -0.0034 -0.0010 0.0007 0.0056 0.0130 -0.0012 -0.0014 -0.0042 -0.0010 -0.0055 -0.0080 -0.0198 -0.0010 ( 48.76%) 0.6983* C 4 s( 35.41%)p 1.82( 64.48%)d 0.00( 0.11%) 0.0001 0.5950 -0.0058 -0.0012 0.0016 0.4213 -0.0234 -0.0058 -0.0015 0.6782 0.0075 -0.0127 0.0029 -0.0806 -0.0009 0.0012 -0.0003 0.0109 0.0108 -0.0011 -0.0012 -0.0061 -0.0001 -0.0128 -0.0051 -0.0258 0.0024 8. (1.63127) BD ( 2) C 3 - C 4 ( 51.96%) 0.7208* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0001 0.0017 -0.0010 0.0004 -0.0001 -0.0063 -0.0004 0.0006 -0.0002 0.0980 0.0017 0.0014 0.0000 0.9950 0.0016 0.0135 0.0045 0.0011 -0.0016 -0.0095 -0.0051 -0.0055 -0.0061 0.0002 0.0006 0.0010 0.0012 ( 48.04%) 0.6931* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0037 0.0001 0.0000 -0.0002 0.0035 0.0037 0.0025 0.0015 0.1127 -0.0003 0.0014 0.0008 0.9932 0.0063 0.0178 0.0032 0.0007 -0.0003 -0.0015 0.0012 0.0179 0.0053 -0.0023 -0.0006 -0.0032 -0.0009 9. (1.97162) BD ( 1) C 3 - C 8 ( 51.10%) 0.7148* C 3 s( 34.36%)p 1.91( 65.57%)d 0.00( 0.06%) -0.0001 0.5862 -0.0038 0.0001 -0.0000 -0.4022 -0.0105 0.0029 0.0003 0.6988 -0.0150 -0.0052 0.0003 -0.0723 0.0038 0.0010 -0.0006 -0.0066 -0.0131 0.0016 0.0014 -0.0034 -0.0014 -0.0040 -0.0078 -0.0182 -0.0018 ( 48.90%) 0.6993* C 8 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0001 0.5970 -0.0047 -0.0007 0.0019 0.4403 -0.0240 -0.0056 -0.0019 -0.6635 -0.0084 0.0120 -0.0025 0.0872 0.0024 -0.0015 0.0003 -0.0114 -0.0113 0.0020 0.0013 -0.0072 0.0001 -0.0121 -0.0041 -0.0252 0.0022 10. (1.96835) BD ( 1) C 4 - C 5 ( 49.62%) 0.7044* C 4 s( 35.81%)p 1.79( 64.09%)d 0.00( 0.09%) 0.0001 0.5981 -0.0192 -0.0001 -0.0006 -0.7987 0.0151 0.0123 -0.0012 -0.0287 0.0413 -0.0038 0.0011 0.0038 -0.0046 -0.0000 -0.0003 -0.0067 0.0013 0.0002 0.0001 -0.0027 0.0015 0.0132 0.0123 -0.0235 0.0017 ( 50.38%) 0.7098* C 5 s( 35.66%)p 1.80( 64.20%)d 0.00( 0.14%) -0.0003 0.5970 -0.0107 -0.0058 0.0005 0.7998 -0.0131 -0.0122 0.0028 -0.0104 0.0420 -0.0049 0.0016 -0.0043 -0.0045 0.0005 -0.0001 0.0085 -0.0023 -0.0012 0.0002 -0.0026 0.0018 0.0228 0.0061 -0.0267 0.0061 11. (1.97689) BD ( 1) C 4 - H 13 ( 61.43%) 0.7837* C 4 s( 28.65%)p 2.49( 71.31%)d 0.00( 0.04%) 0.0004 -0.5349 -0.0197 -0.0012 0.0009 -0.4263 -0.0037 0.0018 0.0032 0.7246 0.0080 0.0023 -0.0020 -0.0787 -0.0021 -0.0010 -0.0001 0.0126 0.0099 -0.0021 -0.0005 0.0028 0.0009 0.0027 0.0063 0.0104 0.0033 ( 38.57%) 0.6211* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0008 0.0120 -0.0177 0.0013 12. (1.97950) BD ( 1) C 5 - C 6 ( 49.80%) 0.7057* C 5 s( 35.49%)p 1.81( 64.38%)d 0.00( 0.13%) 0.0000 0.5954 -0.0178 0.0040 -0.0002 -0.4362 0.0424 0.0022 0.0021 0.6684 0.0044 -0.0119 0.0011 -0.0691 -0.0008 0.0013 -0.0002 -0.0163 -0.0089 0.0016 0.0010 -0.0065 0.0008 -0.0169 0.0002 -0.0251 0.0035 ( 50.20%) 0.7085* C 6 s( 39.28%)p 1.54( 60.63%)d 0.00( 0.09%) 0.0000 0.6266 -0.0126 0.0020 0.0002 0.3355 0.0136 0.0052 0.0053 -0.6978 0.0244 -0.0054 0.0001 0.0764 -0.0027 0.0006 -0.0001 -0.0131 -0.0120 0.0012 0.0013 -0.0038 -0.0015 0.0012 -0.0095 -0.0219 -0.0027 13. (1.67939) BD ( 2) C 5 - C 6 ( 47.26%) 0.6875* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0002 0.0005 -0.0001 0.0068 -0.0003 0.0003 0.0001 0.1071 0.0007 0.0020 0.0001 0.9938 0.0061 0.0175 0.0011 0.0001 -0.0002 0.0014 -0.0026 0.0190 0.0050 -0.0025 -0.0003 -0.0033 -0.0011 ( 52.74%) 0.7262* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0003 0.0001 0.0005 0.0001 0.0029 -0.0000 -0.0002 -0.0001 0.1099 0.0000 -0.0018 0.0005 0.9937 -0.0009 -0.0155 0.0046 -0.0002 0.0013 -0.0017 0.0125 -0.0057 -0.0060 0.0005 0.0007 0.0010 0.0010 14. (1.97736) BD ( 1) C 5 - H 12 ( 61.23%) 0.7825* C 5 s( 28.73%)p 2.48( 71.23%)d 0.00( 0.05%) 0.0004 -0.5355 -0.0219 -0.0018 0.0003 0.4083 0.0141 -0.0004 -0.0018 0.7338 0.0095 0.0009 -0.0015 -0.0819 -0.0012 -0.0001 0.0002 -0.0123 -0.0090 0.0013 0.0010 0.0032 0.0007 0.0109 0.0029 0.0097 0.0017 ( 38.77%) 0.6226* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0010 -0.0089 -0.0174 0.0019 15. (1.97919) BD ( 1) C 6 - C 7 ( 50.16%) 0.7083* C 6 s( 39.10%)p 1.56( 60.81%)d 0.00( 0.09%) 0.0000 0.6252 -0.0126 0.0021 0.0001 0.3194 0.0140 0.0051 0.0052 0.7064 -0.0240 0.0054 -0.0001 -0.0789 0.0026 -0.0007 0.0000 0.0130 0.0115 -0.0018 -0.0012 -0.0045 -0.0017 0.0008 -0.0101 -0.0217 -0.0027 ( 49.84%) 0.7059* C 7 s( 35.41%)p 1.82( 64.46%)d 0.00( 0.13%) 0.0000 0.5948 -0.0168 0.0039 -0.0001 -0.4205 0.0424 0.0019 0.0023 -0.6772 -0.0039 0.0120 -0.0011 0.0846 0.0005 -0.0014 0.0001 0.0154 0.0087 -0.0018 -0.0010 -0.0072 0.0006 -0.0173 -0.0004 -0.0251 0.0036 16. (1.98432) BD ( 1) C 6 -Br 11 ( 49.42%) 0.7030* C 6 s( 21.43%)p 3.65( 78.15%)d 0.02( 0.42%) 0.0001 -0.4620 -0.0293 0.0062 0.0004 0.8836 0.0247 0.0082 -0.0073 0.0092 0.0000 0.0001 -0.0000 -0.0037 0.0001 -0.0000 0.0001 -0.0009 -0.0001 0.0004 -0.0001 0.0032 -0.0022 -0.0468 -0.0020 0.0432 -0.0100 ( 50.58%) 0.7112*Br 11 s( 13.53%)p 6.38( 86.31%)d 0.01( 0.16%) -0.0000 -0.0000 -0.0002 -0.3647 0.0480 -0.0022 0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.9269 0.0612 -0.0026 -0.0018 -0.0004 0.0000 -0.0000 -0.0000 -0.0092 0.0006 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0037 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0006 0.0003 -0.0000 -0.0000 0.0003 -0.0001 0.0000 -0.0000 -0.0002 -0.0002 -0.0000 -0.0000 -0.0328 0.0122 -0.0008 -0.0000 0.0178 -0.0080 0.0003 17. (1.96857) BD ( 1) C 7 - C 8 ( 50.28%) 0.7091* C 7 s( 35.73%)p 1.79( 64.13%)d 0.00( 0.14%) -0.0002 0.5976 -0.0121 -0.0050 0.0004 0.7990 -0.0131 -0.0122 0.0032 0.0283 -0.0423 0.0046 -0.0015 -0.0048 0.0055 -0.0006 0.0002 -0.0075 0.0026 0.0006 -0.0004 -0.0026 0.0019 0.0231 0.0063 -0.0266 0.0058 ( 49.72%) 0.7051* C 8 s( 35.96%)p 1.78( 63.94%)d 0.00( 0.10%) 0.0001 0.5994 -0.0175 -0.0005 -0.0003 -0.7983 0.0157 0.0120 -0.0017 0.0109 -0.0400 0.0043 -0.0016 0.0056 0.0039 -0.0005 0.0002 0.0071 -0.0009 -0.0015 0.0001 -0.0035 0.0019 0.0126 0.0127 -0.0236 0.0016 18. (1.67521) BD ( 2) C 7 - C 8 ( 50.68%) 0.7119* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0006 0.0006 -0.0008 -0.0000 0.0012 0.0000 -0.0000 0.0000 0.1237 0.0020 0.0024 -0.0003 0.9918 0.0182 0.0194 0.0010 0.0017 0.0006 0.0131 0.0053 -0.0116 -0.0001 0.0014 -0.0000 0.0027 -0.0003 ( 49.32%) 0.7023* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0031 0.0004 0.0004 -0.0002 0.0063 0.0014 -0.0021 0.0004 0.1315 0.0035 0.0027 0.0004 0.9908 0.0113 0.0218 0.0019 -0.0007 -0.0012 -0.0117 -0.0080 -0.0097 -0.0010 0.0027 -0.0005 0.0026 0.0003 19. (1.97740) BD ( 1) C 7 - H 10 ( 61.23%) 0.7825* C 7 s( 28.73%)p 2.48( 71.22%)d 0.00( 0.05%) -0.0004 0.5356 0.0220 0.0013 -0.0003 -0.4262 -0.0139 0.0005 0.0016 0.7226 0.0095 0.0007 -0.0016 -0.0899 -0.0012 -0.0001 0.0002 -0.0125 -0.0092 0.0016 0.0010 -0.0035 -0.0006 -0.0106 -0.0024 -0.0096 -0.0017 ( 38.77%) 0.6227* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0010 0.0093 -0.0173 0.0022 20. (1.97709) BD ( 1) C 8 - H 9 ( 60.65%) 0.7788* C 8 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.04%) -0.0004 0.5312 0.0174 0.0010 -0.0014 0.4078 0.0066 -0.0025 -0.0015 0.7354 0.0079 0.0021 -0.0022 -0.0986 0.0004 -0.0015 0.0003 0.0129 0.0093 -0.0014 -0.0015 -0.0027 -0.0022 -0.0034 -0.0075 -0.0099 -0.0032 ( 39.35%) 0.6273* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0008 -0.0101 -0.0184 0.0031 21. (1.98742) BD ( 1) O 14 - H 15 ( 74.14%) 0.8610* O 14 s( 20.85%)p 3.78( 78.79%)d 0.02( 0.36%) -0.0002 0.4566 0.0037 0.0027 -0.0003 0.8833 -0.0167 0.0014 -0.0015 -0.0235 0.0202 -0.0057 -0.0001 0.0803 0.0030 0.0001 -0.0004 0.0306 -0.0016 0.0179 -0.0003 0.0062 -0.0013 0.0390 0.0037 -0.0271 0.0001 ( 25.86%) 0.5085* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0037 0.0002 -0.0191 -0.0051 -0.0033 22. (1.99908) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0004 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 23. (1.99881) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 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 24. (1.99892) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 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 25. (1.99906) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 26. (1.99894) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 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 27. (1.99857) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 28. (1.99894) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -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 29. (1.99907) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 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 30. (2.00000) CR ( 1)Br 11 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 31. (2.00000) CR ( 2)Br 11 s(100.00%) -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 32. (1.99977) CR ( 3)Br 11 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 33. (2.00000) CR ( 4)Br 11 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 34. (1.99985) CR ( 5)Br 11 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -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 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 35. (2.00000) CR ( 6)Br 11 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 36. (1.99999) CR ( 7)Br 11 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 37. (2.00000) CR ( 8)Br 11 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 38. (1.99999) CR ( 9)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 39. (1.99992) CR (10)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -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 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 40. (1.99994) CR (11)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 41. (1.99999) CR (12)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 42. (1.99974) CR (13)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 43. (1.99989) CR (14)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 44. (1.99975) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0001 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 45. (1.99343) LP ( 1)Br 11 s( 86.68%)p 0.15( 13.32%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0003 0.9310 0.0097 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.3647 0.0119 -0.0017 0.0023 -0.0005 -0.0000 -0.0000 -0.0000 -0.0037 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0009 -0.0001 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 -0.0002 -0.0002 -0.0000 -0.0001 -0.0048 0.0007 -0.0002 0.0000 0.0017 -0.0013 0.0000 46. (1.97636) LP ( 2)Br 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 -0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0103 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.9940 0.0170 -0.0007 -0.0004 0.0000 -0.0000 -0.0000 0.0000 -0.1075 -0.0018 0.0001 0.0000 -0.0000 0.0000 -0.0002 0.0077 -0.0011 -0.0007 0.0000 -0.0009 0.0001 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 47. (1.93532) LP ( 3)Br 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0027 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1075 0.0017 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0001 0.9940 0.0158 -0.0014 0.0005 -0.0004 0.0000 -0.0000 0.0009 -0.0001 -0.0001 -0.0004 0.0084 -0.0008 -0.0006 -0.0000 0.0002 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 48. (1.97909) LP ( 1) O 14 s( 44.74%)p 1.23( 55.14%)d 0.00( 0.13%) -0.0001 0.6689 0.0020 0.0029 0.0002 -0.3445 -0.0014 0.0016 -0.0025 -0.6294 -0.0029 0.0026 -0.0015 -0.1909 -0.0019 -0.0014 -0.0003 -0.0252 0.0014 -0.0072 0.0003 -0.0125 0.0005 0.0181 -0.0012 0.0087 0.0002 49. (1.88152) LP ( 2) O 14 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0053 -0.0010 -0.0004 0.0000 0.0914 0.0013 0.0005 0.0001 0.2478 0.0044 -0.0003 0.0002 -0.9634 -0.0150 -0.0053 0.0005 0.0079 -0.0004 -0.0178 0.0012 -0.0315 0.0010 -0.0073 0.0003 -0.0194 0.0008 50. (0.00306) RY*( 1) C 1 s( 10.00%)p 8.16( 81.56%)d 0.84( 8.44%) -0.0000 0.0004 0.3158 -0.0043 0.0140 -0.0182 0.4874 -0.0207 -0.0037 -0.0144 -0.7255 0.1788 0.0830 -0.0094 -0.0850 0.0603 0.0285 0.0162 -0.0177 0.0190 -0.0037 0.0489 -0.0585 -0.1649 0.2215 -0.0190 0.0319 51. (0.00082) RY*( 2) C 1 s( 1.78%)p49.72( 88.58%)d 5.41( 9.64%) -0.0000 0.0008 0.1266 0.0388 0.0169 -0.0058 -0.0641 0.0302 0.0372 -0.0149 0.1327 0.1082 0.0408 0.0305 -0.9159 0.0049 -0.0909 -0.0058 0.0155 0.0864 -0.1414 -0.2526 0.0321 0.0065 0.0141 -0.0555 -0.0237 52. (0.00068) RY*( 3) C 1 s( 13.03%)p 6.04( 78.74%)d 0.63( 8.24%) -0.0000 0.0004 0.3053 -0.1920 -0.0134 -0.0233 -0.7678 0.2362 -0.0329 -0.0321 -0.3494 0.1148 0.0011 -0.0142 0.0505 -0.0125 0.0355 -0.1537 -0.0200 -0.0398 0.0029 -0.0292 0.0461 -0.1607 -0.0168 0.1542 -0.0623 53. (0.00040) RY*( 4) C 1 s( 0.07%)p99.99( 8.57%)d99.99( 91.35%) 0.0000 0.0025 0.0221 0.0088 0.0125 0.0092 0.0500 0.0575 -0.0392 0.0080 0.0845 -0.1069 0.0453 -0.0057 0.2310 0.0456 0.0463 -0.1420 0.0884 0.6305 -0.3456 -0.3792 0.2629 -0.3507 0.1082 -0.1224 0.0771 54. (0.00028) RY*( 5) C 1 s( 13.66%)p 3.19( 43.63%)d 3.13( 42.71%) 0.0000 0.0067 0.2103 0.3024 0.0298 -0.0017 -0.1431 -0.1538 0.4603 0.0112 0.0244 0.2948 0.2219 -0.0011 0.1467 0.0779 0.1258 0.4797 -0.2537 0.2071 -0.0927 -0.0663 0.0462 0.2552 -0.0552 0.0650 -0.0461 55. (0.00018) RY*( 6) C 1 s( 2.57%)p18.34( 47.15%)d19.55( 50.27%) 0.0000 0.0066 0.1318 0.0911 -0.0003 0.0202 0.1007 0.4979 0.0453 0.0146 0.3176 -0.1506 0.2732 0.0097 -0.0248 0.0781 0.0763 0.2419 -0.0315 -0.0872 0.1111 0.1984 -0.0903 -0.4169 0.3230 0.2239 -0.2180 56. (0.00008) RY*( 7) C 1 s( 10.81%)p 1.90( 20.51%)d 6.35( 68.68%) 57. (0.00006) RY*( 8) C 1 s( 13.63%)p 1.19( 16.21%)d 5.15( 70.16%) 58. (0.00004) RY*( 9) C 1 s( 4.07%)p12.62( 51.40%)d10.93( 44.53%) 59. (0.00001) RY*(10) C 1 s( 17.79%)p 4.29( 76.34%)d 0.33( 5.87%) 60. (0.00001) RY*(11) C 1 s( 1.80%)p52.90( 95.17%)d 1.69( 3.04%) 61. (0.00000) RY*(12) C 1 s( 1.11%)p87.33( 97.24%)d 1.48( 1.65%) 62. (0.00000) RY*(13) C 1 s( 19.29%)p 2.47( 47.72%)d 1.71( 32.99%) 63. (0.00000) RY*(14) C 1 s( 9.00%)p 2.97( 26.72%)d 7.14( 64.28%) 64. (0.00000) RY*(15) C 1 s( 94.34%)p 0.03( 3.01%)d 0.03( 2.65%) 65. (0.00000) RY*(16) C 1 s( 0.61%)p 2.01( 1.22%)d99.99( 98.17%) 66. (0.00000) RY*(17) C 1 s( 0.71%)p 4.93( 3.49%)d99.99( 95.80%) 67. (0.00000) RY*(18) C 1 s( 1.16%)p 0.48( 0.55%)d84.60( 98.28%) 68. (0.00000) RY*(19) C 1 s( 66.52%)p 0.47( 31.07%)d 0.04( 2.41%) 69. (0.00001) RY*(20) C 1 s( 2.66%)p18.64( 49.51%)d18.01( 47.83%) 70. (0.00000) RY*(21) C 1 s( 13.82%)p 2.05( 28.34%)d 4.18( 57.84%) 71. (0.00000) RY*(22) C 1 s( 1.70%)p 2.10( 3.57%)d55.69( 94.73%) 72. (0.00899) RY*( 1) C 2 s( 0.71%)p99.99( 98.60%)d 0.97( 0.69%) 0.0000 0.0117 0.0832 -0.0028 -0.0036 0.0121 -0.1750 0.0050 -0.0245 -0.0295 -0.9701 0.0130 0.0392 -0.0157 -0.1016 -0.0102 0.0149 -0.0327 0.0213 0.0197 0.0027 0.0129 0.0017 -0.0521 -0.0271 0.0208 0.0302 73. (0.00248) RY*( 2) C 2 s( 8.94%)p 7.94( 71.02%)d 2.24( 20.04%) -0.0000 0.0264 0.2976 -0.0115 0.0051 -0.0070 0.7974 -0.2051 0.0175 0.0007 -0.1234 0.0947 -0.0641 -0.0014 0.0491 0.0263 -0.0223 0.0370 0.2175 -0.0040 0.0211 0.0612 -0.0540 -0.2063 0.3032 -0.0799 -0.0610 74. (0.00145) RY*( 3) C 2 s( 24.33%)p 1.11( 27.01%)d 2.00( 48.66%) 0.0000 0.0098 0.4904 0.0435 -0.0280 0.0147 0.0897 0.2057 -0.1606 -0.0180 0.0817 -0.2451 0.0326 0.0139 -0.3250 0.1404 -0.0090 0.1473 -0.0117 -0.0021 0.0513 -0.4150 0.0844 -0.2004 -0.4141 -0.0240 0.2656 75. (0.00129) RY*( 4) C 2 s( 1.79%)p16.91( 30.25%)d38.00( 67.97%) -0.0000 0.0169 -0.0614 0.1068 -0.0492 0.0148 0.2957 0.2554 -0.1524 0.0017 -0.0524 -0.0286 -0.0342 -0.0178 0.2957 -0.1826 -0.0218 -0.0808 0.1650 0.0776 -0.0010 0.4020 -0.0154 0.2032 -0.4925 0.3587 0.2560 76. (0.00107) RY*( 5) C 2 s( 8.87%)p 3.51( 31.16%)d 6.76( 59.97%) 0.0000 -0.0015 0.2937 -0.0489 -0.0096 -0.0021 -0.0956 -0.1702 -0.0377 -0.0089 0.0863 -0.0513 0.1240 0.0066 -0.4368 -0.2342 -0.0279 0.1763 -0.1762 -0.3968 -0.2193 0.5179 -0.0651 -0.0053 0.0708 0.2335 -0.0042 77. (0.00093) RY*( 6) C 2 s( 13.87%)p 2.59( 35.98%)d 3.62( 50.15%) 0.0000 -0.0056 0.3680 0.0259 0.0508 -0.0036 -0.1495 -0.2524 0.0398 -0.0045 0.0165 -0.1902 0.0604 -0.0167 0.4458 -0.1534 0.0976 0.2309 -0.3856 0.5032 0.0060 0.0839 -0.0809 -0.1521 0.0280 0.0925 -0.0138 78. (0.00048) RY*( 7) C 2 s( 30.30%)p 1.09( 32.98%)d 1.21( 36.72%) 0.0000 -0.0171 0.5238 -0.1491 -0.0785 0.0061 -0.2695 0.2395 0.2141 0.0037 0.0461 0.2299 -0.1541 -0.0018 0.2702 0.0089 -0.0458 0.0507 0.3555 -0.1389 0.0221 0.1619 0.1960 0.1175 -0.0918 -0.2342 -0.2770 79. (0.00029) RY*( 8) C 2 s( 2.68%)p18.95( 50.83%)d17.33( 46.48%) -0.0000 0.0064 0.1390 -0.0299 0.0810 -0.0031 -0.0571 -0.1593 -0.1897 0.0157 0.0233 0.5833 -0.2492 0.0046 0.1973 0.0377 0.0146 -0.3443 -0.3531 -0.2805 -0.0291 -0.1268 -0.0415 -0.2293 -0.1184 0.1068 0.2152 80. (0.00025) RY*( 9) C 2 s( 6.43%)p 3.70( 23.75%)d10.86( 69.82%) 0.0000 0.0012 0.2244 -0.0521 -0.1058 0.0094 0.1470 0.3199 0.0498 -0.0030 0.0148 0.0793 -0.0296 0.0014 -0.3116 -0.0200 0.0780 -0.4450 -0.3969 0.3261 0.2248 0.1018 0.0541 0.3605 0.1754 -0.0181 -0.1070 81. (0.00015) RY*(10) C 2 s( 3.38%)p 3.11( 10.51%)d25.51( 86.12%) 0.0000 -0.0034 0.1741 -0.0016 0.0585 0.0025 -0.2767 0.0788 0.0733 0.0109 0.1003 -0.0093 -0.0203 0.0004 -0.0532 0.0394 -0.0429 -0.2138 0.4355 0.1612 0.1110 -0.0079 -0.3416 -0.0929 0.4054 0.3195 0.4424 82. (0.00009) RY*(11) C 2 s( 6.97%)p 3.04( 21.15%)d10.32( 71.88%) 83. (0.00005) RY*(12) C 2 s( 2.18%)p15.29( 33.40%)d29.49( 64.42%) 84. (0.00005) RY*(13) C 2 s( 53.59%)p 0.40( 21.23%)d 0.47( 25.18%) 85. (0.00002) RY*(14) C 2 s( 22.58%)p 1.84( 41.51%)d 1.59( 35.92%) 86. (0.00001) RY*(15) C 2 s( 7.09%)p12.72( 90.23%)d 0.38( 2.68%) 87. (0.00000) RY*(16) C 2 s( 0.28%)p20.41( 5.78%)d99.99( 93.94%) 88. (0.00000) RY*(17) C 2 s( 86.48%)p 0.05( 4.51%)d 0.10( 9.01%) 89. (0.00000) RY*(18) C 2 s( 0.80%)p90.12( 72.23%)d33.65( 26.97%) 90. (0.00000) RY*(19) C 2 s( 0.75%)p99.99( 96.43%)d 3.76( 2.82%) 91. (0.00001) RY*(20) C 2 s( 3.81%)p15.46( 58.97%)d 9.76( 37.21%) 92. (0.00000) RY*(21) C 2 s( 13.91%)p 2.42( 33.68%)d 3.77( 52.41%) 93. (0.00001) RY*(22) C 2 s( 0.43%)p20.71( 8.91%)d99.99( 90.66%) 94. (0.00666) RY*( 1) C 3 s( 1.56%)p58.22( 90.71%)d 4.96( 7.74%) -0.0000 0.0017 0.1233 0.0195 0.0016 0.0225 -0.9308 0.0074 -0.0384 0.0032 0.1926 0.0046 -0.0062 -0.0008 0.0382 0.0039 0.0048 0.0089 -0.0282 0.0130 -0.0107 0.0267 -0.0251 0.0414 -0.2190 0.1479 -0.0575 95. (0.00614) RY*( 2) C 3 s( 0.05%)p99.99( 96.61%)d61.76( 3.34%) -0.0000 0.0000 0.0168 -0.0092 -0.0132 0.0092 -0.1944 -0.0035 -0.0427 -0.0162 -0.9482 -0.0049 0.0473 0.0041 -0.1561 -0.0151 -0.0054 -0.0839 0.1335 -0.0168 0.0292 0.0271 -0.0115 0.0374 -0.0600 -0.0362 0.0157 96. (0.00103) RY*( 3) C 3 s( 25.36%)p 0.95( 24.10%)d 1.99( 50.55%) 0.0000 0.0075 0.5030 -0.0215 0.0045 -0.0031 0.0834 -0.1201 0.0548 -0.0030 -0.0259 -0.1428 0.1494 0.0049 -0.3966 0.0943 -0.0834 0.4142 -0.3467 0.2953 0.2079 0.2192 0.0056 -0.1153 -0.0068 0.1315 -0.0678 97. (0.00096) RY*( 4) C 3 s( 0.36%)p99.99( 56.26%)d99.99( 43.37%) 0.0000 0.0037 0.0544 -0.0137 -0.0218 0.0015 -0.0024 -0.0221 0.0015 0.0083 0.1778 0.1060 -0.2615 0.0033 -0.6703 -0.0371 -0.0149 -0.5483 0.2705 0.0436 0.1246 0.0822 0.0484 -0.1564 0.0559 0.0661 -0.0383 98. (0.00082) RY*( 5) C 3 s( 26.53%)p 1.08( 28.64%)d 1.69( 44.83%) -0.0000 0.0080 0.5126 0.0493 0.0067 0.0011 0.0401 -0.0744 0.1010 -0.0021 -0.0774 0.0582 -0.0220 0.0022 0.4992 -0.0404 0.0914 -0.2833 0.1754 0.1217 -0.0844 0.0884 0.0419 -0.4966 0.1510 0.1667 -0.0929 99. (0.00073) RY*( 6) C 3 s( 16.45%)p 1.03( 16.94%)d 4.05( 66.61%) 0.0000 -0.0027 0.4041 -0.0323 0.0100 -0.0137 0.1666 -0.2097 -0.0910 0.0016 0.0323 0.2271 -0.1125 0.0015 0.1464 0.0312 0.0394 -0.1714 0.1199 0.1069 0.0095 0.1665 -0.0150 0.6863 -0.3273 -0.0656 0.0225 100. (0.00052) RY*( 7) C 3 s( 19.21%)p 0.45( 8.68%)d 3.75( 72.11%) 0.0000 -0.0159 0.4101 -0.1484 -0.0401 0.0009 -0.0805 -0.1075 0.0297 0.0073 0.0406 0.2009 -0.0587 -0.0066 -0.1409 0.0181 -0.0466 0.1895 0.0422 -0.4970 -0.1290 -0.2989 0.1013 -0.1264 0.0801 -0.5233 0.1547 101. (0.00042) RY*( 8) C 3 s( 4.42%)p 0.52( 2.31%)d21.09( 93.27%) 0.0000 0.0075 0.1905 0.0888 0.0003 -0.0018 0.0700 0.0383 -0.0018 -0.0026 -0.0054 -0.1116 0.0054 -0.0086 -0.0626 0.0121 0.0037 -0.0758 -0.0273 -0.1772 0.0216 -0.4077 -0.7903 0.0712 0.0273 0.3022 0.0804 102. (0.00033) RY*( 9) C 3 s( 5.82%)p 4.55( 26.49%)d11.63( 67.69%) -0.0000 0.0077 0.1167 0.2073 0.0396 -0.0024 0.1060 -0.0168 -0.0380 -0.0059 0.0079 -0.4799 0.1356 -0.0023 -0.0515 -0.0191 0.0116 -0.1775 -0.1202 -0.6179 -0.1454 0.1746 0.2686 0.0708 -0.1922 0.2307 -0.1737 103. (0.00018) RY*(10) C 3 s( 2.02%)p22.41( 45.27%)d26.09( 52.71%) -0.0000 -0.0186 0.1188 -0.0172 -0.0738 -0.0013 -0.0738 0.1283 0.0207 -0.0095 0.0242 -0.6367 -0.0552 0.0043 0.0756 -0.0141 0.1234 -0.3098 -0.1589 0.2927 0.1425 -0.1823 0.0077 0.0920 0.0571 -0.4959 0.0949 104. (0.00013) RY*(11) C 3 s( 36.02%)p 0.59( 21.23%)d 1.19( 42.76%) -0.0000 -0.0072 -0.0797 0.5906 -0.0705 0.0110 0.0566 -0.0808 0.4224 0.0044 0.0062 -0.0005 -0.1353 0.0007 -0.0457 -0.0553 0.0222 0.1377 0.1330 0.0740 -0.0637 0.0692 -0.1429 -0.2025 -0.5039 -0.2386 0.0654 105. (0.00008) RY*(12) C 3 s( 3.51%)p14.62( 51.27%)d12.89( 45.22%) 106. (0.00006) RY*(13) C 3 s( 10.35%)p 7.94( 82.17%)d 0.72( 7.47%) 107. (0.00006) RY*(14) C 3 s( 0.29%)p99.99( 65.88%)d99.99( 33.83%) 108. (0.00004) RY*(15) C 3 s( 40.92%)p 0.49( 20.24%)d 0.95( 38.84%) 109. (0.00002) RY*(16) C 3 s( 6.43%)p 5.83( 37.51%)d 8.72( 56.06%) 110. (0.00003) RY*(17) C 3 s( 7.66%)p 2.52( 19.33%)d 9.53( 73.01%) 111. (0.00000) RY*(18) C 3 s( 0.55%)p99.99( 95.67%)d 6.95( 3.79%) 112. (0.00000) RY*(19) C 3 s( 0.08%)p99.99( 97.44%)d32.93( 2.48%) 113. (0.00000) RY*(20) C 3 s( 1.42%)p 5.25( 7.43%)d64.38( 91.15%) 114. (0.00000) RY*(21) C 3 s( 90.05%)p 0.04( 3.21%)d 0.07( 6.74%) 115. (0.00000) RY*(22) C 3 s( 1.06%)p 2.57( 2.73%)d90.54( 96.20%) 116. (0.00642) RY*( 1) C 4 s( 0.12%)p99.99( 91.54%)d69.04( 8.34%) -0.0000 0.0213 0.0264 -0.0061 0.0044 -0.0147 0.6052 -0.0316 0.0136 0.0208 -0.7335 0.0459 -0.0136 -0.0056 0.0824 -0.0092 -0.0013 0.1098 -0.2288 -0.0161 0.0360 0.0086 -0.0115 0.0519 -0.1174 -0.0278 -0.0022 117. (0.00260) RY*( 2) C 4 s( 0.44%)p99.99( 94.37%)d11.78( 5.19%) -0.0000 0.0105 0.0402 0.0518 0.0007 -0.0333 -0.7695 0.0783 0.1202 -0.0086 -0.5568 0.0940 0.0396 0.0026 0.0942 0.0226 -0.0018 0.1426 -0.1312 0.0086 -0.0107 -0.0391 0.0141 0.0455 0.0343 -0.0920 0.0269 118. (0.00116) RY*( 3) C 4 s( 1.50%)p58.88( 88.42%)d 6.71( 10.08%) -0.0000 0.0029 0.1217 0.0030 0.0140 -0.0018 -0.0315 0.0293 0.0307 0.0013 -0.1030 0.0797 -0.0366 0.0046 -0.8981 -0.2247 -0.0774 0.0245 0.0241 -0.0967 0.1731 0.2377 0.0443 -0.0117 -0.0129 -0.0352 -0.0155 119. (0.00076) RY*( 4) C 4 s( 45.69%)p 0.21( 9.62%)d 0.98( 44.68%) -0.0000 0.0043 0.6727 -0.0596 0.0276 -0.0066 0.0061 0.0494 0.0461 0.0085 0.2458 0.0020 -0.1608 -0.0011 0.0649 0.0169 0.0272 0.5065 -0.3158 -0.0850 -0.0298 -0.0137 -0.0504 0.2230 -0.1194 0.1039 -0.0703 120. (0.00062) RY*( 5) C 4 s( 12.54%)p 3.63( 45.56%)d 3.34( 41.90%) -0.0000 -0.0004 0.3535 0.0146 0.0129 -0.0170 -0.0276 -0.5187 0.3404 0.0027 -0.0965 -0.1784 0.1568 0.0004 0.0234 0.0510 -0.0278 -0.2613 0.4264 -0.0278 -0.0433 0.0008 -0.0400 0.2543 -0.3025 -0.0870 0.0312 121. (0.00043) RY*( 6) C 4 s( 0.69%)p16.02( 11.07%)d99.99( 88.24%) -0.0000 0.0006 -0.0515 0.0653 -0.0002 0.0050 -0.0002 0.1554 0.1038 0.0002 0.0374 -0.1700 0.0829 -0.0052 0.1102 -0.1352 0.0899 0.0993 0.0377 0.6869 0.4077 0.3192 0.2415 0.2000 -0.1354 0.0278 -0.1176 122. (0.00032) RY*( 7) C 4 s( 5.14%)p 6.55( 33.66%)d11.91( 61.20%) -0.0000 0.0119 -0.1092 0.1927 0.0465 0.0091 -0.0041 0.4856 0.1003 0.0093 -0.0491 -0.2256 0.1688 0.0015 -0.0692 -0.0167 -0.0608 -0.1991 -0.0011 -0.1679 -0.2882 0.0111 -0.1551 0.3903 -0.1785 0.4418 -0.2399 123. (0.00022) RY*( 8) C 4 s( 23.04%)p 0.63( 14.61%)d 2.71( 62.35%) 0.0000 -0.0243 -0.3240 0.3527 0.0203 0.0151 0.0315 -0.0522 -0.1344 -0.0168 0.0917 -0.2745 0.0125 0.0010 -0.1261 0.1540 -0.0171 0.3678 -0.0123 -0.0856 -0.0994 -0.0607 -0.0211 0.3954 -0.0788 -0.5248 0.1696 124. (0.00016) RY*( 9) C 4 s( 1.49%)p18.37( 27.34%)d47.82( 71.17%) -0.0000 0.0066 -0.0085 0.1199 0.0197 -0.0022 -0.0065 -0.1773 -0.1694 0.0060 -0.0186 0.2624 -0.1061 0.0081 -0.2637 0.2289 -0.1035 -0.0290 -0.0426 0.4527 -0.2143 -0.5550 0.2550 0.1236 -0.1152 0.2209 -0.0883 125. (0.00014) RY*(10) C 4 s( 31.12%)p 1.32( 41.16%)d 0.89( 27.71%) 0.0000 -0.0040 0.3346 0.4447 -0.0388 -0.0109 0.0375 0.1928 -0.0885 0.0017 -0.1465 -0.4508 -0.3641 0.0037 0.0107 -0.0843 0.0262 -0.0734 0.2548 0.0739 -0.0389 -0.1702 0.0762 -0.3061 0.2516 -0.0644 -0.0628 126. (0.00010) RY*(11) C 4 s( 6.16%)p 8.91( 54.91%)d 6.31( 38.92%) 0.0000 -0.0140 0.1564 -0.1465 0.1246 0.0115 0.1464 0.3431 0.3724 0.0008 0.0549 0.0358 0.4935 0.0062 -0.0472 -0.1198 -0.0817 0.0224 0.0342 0.0543 -0.0127 -0.4086 0.1800 0.0105 0.3009 -0.2694 0.1481 127. (0.00004) RY*(12) C 4 s( 10.67%)p 2.06( 21.96%)d 6.32( 67.37%) 128. (0.00004) RY*(13) C 4 s( 15.30%)p 2.96( 45.33%)d 2.57( 39.37%) 129. (0.00004) RY*(14) C 4 s( 5.27%)p 8.78( 46.29%)d 9.19( 48.44%) 130. (0.00001) RY*(15) C 4 s( 7.58%)p 8.08( 61.22%)d 4.12( 31.20%) 131. (0.00000) RY*(16) C 4 s( 0.06%)p99.99( 6.67%)d99.99( 93.27%) 132. (0.00001) RY*(17) C 4 s( 5.01%)p16.86( 84.43%)d 2.11( 10.57%) 133. (0.00000) RY*(18) C 4 s( 0.68%)p 2.96( 2.03%)d99.99( 97.29%) 134. (0.00000) RY*(19) C 4 s( 0.83%)p99.99( 97.38%)d 2.15( 1.79%) 135. (0.00001) RY*(20) C 4 s( 25.49%)p 0.69( 17.55%)d 2.24( 56.97%) 136. (0.00001) RY*(21) C 4 s( 89.46%)p 0.01( 1.14%)d 0.11( 9.40%) 137. (0.00000) RY*(22) C 4 s( 11.84%)p 0.33( 3.90%)d 7.11( 84.26%) 138. (0.00643) RY*( 1) C 5 s( 1.69%)p53.29( 90.20%)d 4.79( 8.10%) 0.0000 0.0210 0.1282 0.0061 0.0029 0.0091 -0.7082 -0.0186 -0.0042 0.0390 -0.6245 0.0517 -0.0237 -0.0045 0.0719 -0.0078 0.0039 -0.0556 0.2428 0.0065 -0.0285 -0.0116 -0.0067 -0.0326 -0.1094 -0.0585 0.0389 139. (0.00286) RY*( 2) C 5 s( 0.24%)p99.99( 97.99%)d 7.55( 1.78%) -0.0000 -0.0092 -0.0193 0.0356 0.0251 -0.0385 -0.6743 0.1126 0.1052 0.0177 0.6943 -0.0993 -0.0463 -0.0019 -0.0738 0.0089 0.0057 0.0443 -0.1136 -0.0095 0.0088 0.0021 -0.0004 -0.0377 -0.0137 0.0311 -0.0131 140. (0.00119) RY*( 3) C 5 s( 0.00%)p 1.00( 81.43%)d 0.23( 18.57%) -0.0000 -0.0002 0.0015 0.0044 0.0026 -0.0000 0.0018 0.0052 0.0007 0.0003 0.0948 0.0026 0.0037 -0.0004 0.8878 0.1151 0.0610 0.0234 0.0173 0.1428 0.2194 -0.3290 -0.0576 0.0373 0.0050 0.0566 0.0125 141. (0.00082) RY*( 4) C 5 s( 74.65%)p 0.09( 6.63%)d 0.25( 18.72%) 0.0000 0.0079 0.8625 -0.0448 0.0208 0.0105 0.1065 0.0568 -0.1043 0.0173 0.1775 0.0346 -0.0841 -0.0018 -0.0262 0.0004 -0.0007 -0.2923 0.2267 0.0723 -0.0053 0.0301 -0.0485 -0.0204 -0.1170 0.1471 -0.0779 142. (0.00063) RY*( 5) C 5 s( 5.22%)p 2.88( 15.04%)d15.28( 79.74%) 0.0000 0.0032 0.2199 -0.0505 -0.0357 0.0231 -0.0206 0.1505 -0.3081 0.0094 -0.0999 -0.0092 0.1466 -0.0012 0.0054 -0.0007 -0.0136 0.4162 -0.3508 -0.0535 0.0334 -0.0751 0.0248 -0.6911 0.1026 0.0528 0.0101 143. (0.00034) RY*( 6) C 5 s( 1.31%)p 4.11( 5.39%)d71.10( 93.30%) -0.0000 -0.0018 -0.0002 0.1120 0.0240 -0.0011 -0.0093 0.0177 -0.0590 0.0000 -0.0428 -0.0942 0.0033 0.0029 -0.1745 -0.0832 -0.0441 0.1435 -0.0567 0.7996 0.2619 0.0818 -0.4202 0.0668 0.0025 -0.0717 0.0910 144. (0.00028) RY*( 7) C 5 s( 45.47%)p 0.62( 27.99%)d 0.58( 26.54%) 0.0000 0.0026 -0.0428 0.6725 -0.0231 0.0081 -0.0203 0.1666 -0.4399 -0.0109 -0.0669 -0.2156 0.0697 0.0009 0.0184 0.0405 -0.0153 -0.3027 -0.2949 -0.0970 0.0068 -0.0230 0.0410 0.1456 -0.2070 -0.0089 -0.1050 145. (0.00017) RY*( 8) C 5 s( 0.45%)p79.61( 35.94%)d99.99( 63.61%) 0.0000 0.0041 -0.0458 0.0475 -0.0120 0.0044 0.0096 0.0969 0.0113 -0.0029 0.0315 -0.0032 0.0031 -0.0067 0.3584 -0.4242 0.2008 -0.0736 -0.0287 0.0887 -0.5032 0.5706 -0.1481 -0.1268 0.0652 -0.0259 -0.0169 146. (0.00010) RY*( 9) C 5 s( 4.25%)p15.08( 64.09%)d 7.45( 31.66%) 147. (0.00008) RY*(10) C 5 s( 3.79%)p 3.80( 14.43%)d21.57( 81.78%) 148. (0.00005) RY*(11) C 5 s( 11.40%)p 4.68( 53.35%)d 3.09( 35.25%) 149. (0.00003) RY*(12) C 5 s( 16.95%)p 3.54( 60.07%)d 1.35( 22.97%) 150. (0.00001) RY*(13) C 5 s( 20.44%)p 0.92( 18.77%)d 2.97( 60.79%) 151. (0.00001) RY*(14) C 5 s( 7.34%)p 1.23( 9.04%)d11.39( 83.62%) 152. (0.00001) RY*(15) C 5 s( 3.65%)p19.94( 72.83%)d 6.44( 23.52%) 153. (0.00002) RY*(16) C 5 s( 10.46%)p 5.95( 62.21%)d 2.61( 27.33%) 154. (0.00000) RY*(17) C 5 s( 0.18%)p83.68( 15.03%)d99.99( 84.79%) 155. (0.00000) RY*(18) C 5 s( 0.12%)p 2.91( 0.35%)d99.99( 99.53%) 156. (0.00000) RY*(19) C 5 s( 0.06%)p99.99( 95.52%)d69.62( 4.41%) 157. (0.00000) RY*(20) C 5 s( 91.87%)p 0.06( 5.19%)d 0.03( 2.93%) 158. (0.00000) RY*(21) C 5 s( 0.20%)p99.99( 67.22%)d99.99( 32.58%) 159. (0.00000) RY*(22) C 5 s( 0.38%)p 4.00( 1.51%)d99.99( 98.11%) 160. (0.00712) RY*( 1) C 6 s( 1.66%)p55.39( 91.77%)d 3.97( 6.58%) 0.0000 0.0006 0.0893 0.0921 0.0106 -0.0338 0.9564 0.0361 0.0222 -0.0011 -0.0079 0.0023 0.0014 0.0002 -0.0002 0.0003 -0.0002 0.0049 -0.0028 0.0011 0.0010 0.0320 -0.0264 -0.0070 -0.1866 0.1679 -0.0305 161. (0.00615) RY*( 2) C 6 s( 0.00%)p 1.00( 92.90%)d 0.08( 7.10%) 0.0000 -0.0002 0.0006 0.0028 0.0005 -0.0010 0.0075 0.0006 0.0010 0.0391 0.9556 -0.0464 -0.0266 -0.0044 -0.1068 0.0051 0.0029 -0.2580 -0.0589 0.0294 0.0067 0.0030 0.0011 0.0046 -0.0023 0.0039 -0.0012 162. (0.00263) RY*( 3) C 6 s( 0.00%)p 1.00( 43.09%)d 1.32( 56.91%) 0.0000 0.0002 -0.0003 0.0020 0.0006 -0.0004 0.0007 -0.0003 -0.0016 0.0001 0.0733 -0.0004 -0.0022 0.0006 0.6506 0.0462 -0.0123 -0.0814 -0.0038 -0.7489 -0.0263 0.0163 0.0221 -0.0067 -0.0014 0.0043 -0.0048 163. (0.00081) RY*( 4) C 6 s( 47.14%)p 0.04( 1.87%)d 1.08( 50.98%) -0.0000 0.0263 0.6250 0.2828 0.0079 -0.0067 -0.0743 -0.0975 -0.0101 -0.0004 0.0210 -0.0452 -0.0311 -0.0004 -0.0004 0.0018 0.0088 0.0843 -0.0177 -0.0007 0.0038 -0.0459 0.0088 -0.6544 0.2027 0.1452 -0.0994 164. (0.00070) RY*( 5) C 6 s( 0.65%)p35.64( 23.13%)d99.99( 76.22%) -0.0000 0.0036 0.0732 0.0334 -0.0016 -0.0012 -0.0117 -0.0039 -0.0058 0.0036 -0.1951 0.3451 0.2667 -0.0004 0.0178 -0.0390 -0.0315 -0.8496 0.1670 0.0860 -0.0199 -0.0074 -0.0112 -0.0584 0.0116 0.0297 -0.0132 165. (0.00050) RY*( 6) C 6 s( 0.02%)p12.50( 0.27%)d99.99( 99.71%) 0.0000 -0.0009 -0.0089 0.0112 0.0031 -0.0003 0.0067 -0.0060 -0.0051 -0.0016 0.0132 0.0231 -0.0070 -0.0084 0.0393 -0.0106 0.0092 0.0184 0.0039 -0.0040 0.0033 -0.6711 -0.7089 0.0634 0.0868 0.1042 0.1461 166. (0.00043) RY*( 7) C 6 s( 9.15%)p 1.27( 11.60%)d 8.66( 79.25%) -0.0000 0.0240 -0.0208 0.3008 -0.0051 -0.0142 -0.2664 0.1966 0.0539 -0.0018 0.0168 0.0508 0.0201 0.0001 0.0026 -0.0010 -0.0039 0.0555 0.0408 0.0024 -0.0043 0.1271 -0.1162 0.1180 -0.5220 0.6549 -0.2069 167. (0.00036) RY*( 8) C 6 s( 0.03%)p99.99( 43.29%)d99.99( 56.68%) -0.0000 0.0019 0.0078 0.0160 0.0001 -0.0007 -0.0216 0.0292 0.0102 0.0162 -0.1765 -0.6062 -0.1660 -0.0023 0.0291 0.0594 0.0248 -0.3808 -0.6373 0.0534 0.0758 -0.0037 -0.0250 0.0323 -0.0312 0.0644 -0.0145 168. (0.00016) RY*( 9) C 6 s( 50.57%)p 0.01( 0.49%)d 0.97( 48.94%) -0.0000 -0.0093 0.7034 -0.1021 0.0205 0.0542 -0.0315 -0.0230 0.0067 0.0003 0.0018 0.0118 -0.0118 -0.0003 -0.0081 -0.0043 -0.0006 0.0153 0.0171 -0.0137 -0.0014 0.0803 0.0105 0.6763 0.1383 0.0532 0.0537 169. (0.00011) RY*(10) C 6 s( 32.28%)p 0.73( 23.48%)d 1.37( 44.24%) 0.0000 -0.0298 0.1355 0.4937 -0.2446 0.0115 -0.0234 0.3314 -0.3522 0.0002 0.0007 -0.0008 0.0149 -0.0002 -0.0030 0.0004 -0.0004 0.0041 -0.0176 -0.0074 0.0016 -0.0852 -0.0316 0.0760 -0.3275 -0.5664 0.0001 170. (0.00005) RY*(11) C 6 s( 0.24%)p99.99( 62.85%)d99.99( 36.91%) 171. (0.00004) RY*(12) C 6 s( 2.87%)p30.99( 89.08%)d 2.80( 8.05%) 172. (0.00004) RY*(13) C 6 s( 0.59%)p99.99( 95.59%)d 6.53( 3.82%) 173. (0.00003) RY*(14) C 6 s( 45.16%)p 1.07( 48.35%)d 0.14( 6.48%) 174. (0.00000) RY*(15) C 6 s( 0.02%)p99.99( 87.53%)d99.99( 12.45%) 175. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 16.23%)d 5.16( 83.76%) 176. (0.00000) RY*(17) C 6 s( 0.18%)p 0.56( 0.10%)d99.99( 99.73%) 177. (0.00000) RY*(18) C 6 s( 0.01%)p 1.00( 89.47%)d 0.12( 10.53%) 178. (0.00000) RY*(19) C 6 s( 86.83%)p 0.08( 7.09%)d 0.07( 6.07%) 179. (0.00001) RY*(20) C 6 s( 21.99%)p 1.23( 27.15%)d 2.31( 50.86%) 180. (0.00001) RY*(21) C 6 s( 0.17%)p99.99( 44.36%)d99.99( 55.48%) 181. (0.00000) RY*(22) C 6 s( 0.62%)p 1.22( 0.76%)d99.99( 98.62%) 182. (0.00646) RY*( 1) C 7 s( 1.61%)p56.23( 90.44%)d 4.94( 7.95%) -0.0000 0.0211 0.1240 0.0160 0.0019 0.0105 -0.7141 -0.0144 -0.0095 -0.0383 0.6184 -0.0561 0.0208 0.0050 -0.0806 0.0078 -0.0036 0.0553 -0.2458 -0.0118 0.0333 -0.0148 -0.0048 -0.0399 -0.0940 -0.0536 0.0358 183. (0.00291) RY*( 2) C 7 s( 0.19%)p99.99( 98.25%)d 8.18( 1.56%) -0.0000 -0.0097 -0.0196 0.0293 0.0239 -0.0391 -0.6683 0.0972 0.1056 -0.0185 -0.6983 0.1025 0.0470 0.0018 0.1128 -0.0150 -0.0055 -0.0419 0.1055 0.0152 -0.0149 0.0044 -0.0029 -0.0300 -0.0246 0.0245 -0.0108 184. (0.00108) RY*( 3) C 7 s( 0.29%)p99.99( 82.17%)d60.25( 17.54%) -0.0000 0.0000 0.0492 -0.0218 0.0044 0.0009 0.0201 -0.0061 -0.0012 -0.0026 0.1201 0.0165 0.0011 -0.0170 0.8881 0.1161 0.0639 0.0245 0.0087 0.1139 0.1949 0.3395 0.0364 -0.0335 -0.0166 -0.0760 -0.0041 185. (0.00082) RY*( 4) C 7 s( 76.98%)p 0.10( 7.56%)d 0.20( 15.47%) -0.0000 0.0084 0.8765 -0.0332 0.0187 0.0149 0.1031 0.0835 -0.1512 -0.0171 -0.1687 -0.0253 0.0712 0.0021 -0.0201 -0.0035 -0.0015 0.2568 -0.1946 -0.0231 -0.0007 -0.0025 -0.0278 -0.0991 -0.0939 0.1564 -0.0801 186. (0.00061) RY*( 5) C 7 s( 3.68%)p 3.16( 11.64%)d23.04( 84.69%) -0.0000 0.0013 0.1439 -0.1223 -0.0329 0.0202 -0.0357 0.1029 -0.2594 -0.0085 0.0986 0.0010 -0.1633 0.0008 -0.0090 -0.0053 0.0148 -0.5043 0.3673 0.0696 -0.0366 -0.0710 0.0225 -0.6604 0.0900 0.0187 0.0375 187. (0.00039) RY*( 6) C 7 s( 1.92%)p 2.17( 4.19%)d48.79( 93.89%) 0.0000 0.0017 -0.0117 0.1382 -0.0038 0.0024 -0.0019 0.0554 -0.0647 0.0025 0.0232 0.0393 -0.0005 0.0079 0.1296 0.1235 0.0189 -0.0682 0.0162 -0.8496 -0.1855 0.0619 -0.4113 -0.0230 0.0351 0.0212 0.0504 188. (0.00025) RY*( 7) C 7 s( 38.53%)p 0.87( 33.46%)d 0.73( 28.01%) 0.0000 -0.0003 -0.0259 0.6196 -0.0270 0.0050 -0.0313 0.0836 -0.4937 0.0096 0.0662 0.2433 -0.1179 -0.0024 0.0009 -0.0681 0.0246 0.2157 0.3514 0.1026 -0.0240 -0.0363 0.0355 0.1364 -0.2612 -0.0626 -0.0751 189. (0.00018) RY*( 8) C 7 s( 0.57%)p53.94( 30.51%)d99.99( 68.92%) -0.0000 -0.0060 0.0571 -0.0438 0.0211 -0.0033 0.0104 -0.0636 0.0394 -0.0021 0.0495 -0.0095 0.0284 -0.0038 0.3608 -0.3572 0.1957 -0.0836 -0.0568 0.0399 -0.5639 -0.5720 0.0818 0.1261 -0.0465 -0.0161 0.0849 190. (0.00009) RY*( 9) C 7 s( 3.42%)p14.89( 50.88%)d13.37( 45.71%) 191. (0.00010) RY*(10) C 7 s( 10.13%)p 1.53( 15.47%)d 7.34( 74.40%) 192. (0.00005) RY*(11) C 7 s( 7.59%)p 7.75( 58.83%)d 4.42( 33.57%) 193. (0.00001) RY*(12) C 7 s( 16.06%)p 3.25( 52.10%)d 1.98( 31.84%) 194. (0.00001) RY*(13) C 7 s( 18.50%)p 2.22( 41.01%)d 2.19( 40.49%) 195. (0.00001) RY*(14) C 7 s( 3.91%)p17.89( 69.86%)d 6.72( 26.24%) 196. (0.00001) RY*(15) C 7 s( 4.14%)p 0.89( 3.69%)d22.27( 92.17%) 197. (0.00001) RY*(16) C 7 s( 38.57%)p 0.33( 12.89%)d 1.26( 48.54%) 198. (0.00000) RY*(17) C 7 s( 0.85%)p15.89( 13.47%)d99.99( 85.68%) 199. (0.00000) RY*(18) C 7 s( 1.75%)p 0.47( 0.83%)d55.52( 97.42%) 200. (0.00000) RY*(19) C 7 s( 0.65%)p99.99( 72.47%)d41.58( 26.89%) 201. (0.00000) RY*(20) C 7 s( 0.04%)p99.99( 94.90%)d99.99( 5.05%) 202. (0.00000) RY*(21) C 7 s( 65.91%)p 0.44( 28.78%)d 0.08( 5.32%) 203. (0.00000) RY*(22) C 7 s( 4.85%)p 5.54( 26.86%)d14.09( 68.30%) 204. (0.00595) RY*( 1) C 8 s( 0.12%)p99.99( 89.98%)d83.13( 9.90%) 0.0000 -0.0221 0.0259 -0.0051 0.0013 0.0163 -0.4885 -0.0005 -0.0333 0.0215 -0.8033 0.0653 -0.0192 -0.0007 0.0971 -0.0000 -0.0002 0.1174 -0.2464 -0.0083 0.0281 0.0006 0.0170 -0.0626 0.1359 0.0300 0.0005 205. (0.00209) RY*( 2) C 8 s( 2.27%)p41.52( 94.42%)d 1.45( 3.31%) -0.0000 0.0097 0.1381 0.0598 0.0025 -0.0316 -0.8357 0.0522 0.1650 0.0109 0.4529 -0.0664 -0.0571 -0.0013 -0.0359 0.0256 0.0053 -0.1009 0.0634 0.0356 -0.0258 0.0151 -0.0025 0.0938 0.0142 -0.0827 0.0294 206. (0.00084) RY*( 3) C 8 s( 49.80%)p 0.38( 18.74%)d 0.63( 31.46%) -0.0000 0.0038 0.7009 -0.0727 0.0379 -0.0081 0.0832 -0.0465 -0.0633 -0.0092 -0.1540 -0.0817 0.1738 -0.0026 0.3124 0.1258 -0.0151 -0.4163 0.2684 0.1367 -0.1213 0.1732 -0.0447 0.0459 -0.0161 0.0091 -0.0373 207. (0.00077) RY*( 4) C 8 s( 2.40%)p24.61( 59.07%)d16.05( 38.52%) 0.0000 0.0001 0.1466 -0.0502 -0.0006 0.0028 -0.0164 0.1054 -0.0422 0.0018 -0.1881 -0.0650 0.0579 0.0109 -0.6909 -0.2342 -0.0485 -0.3041 0.2623 -0.0574 0.2207 -0.3955 0.0197 0.0914 0.0360 0.0739 -0.0060 208. (0.00055) RY*( 5) C 8 s( 13.53%)p 2.64( 35.68%)d 3.75( 50.78%) -0.0000 0.0012 0.3657 0.0399 0.0046 -0.0115 0.0730 -0.4477 0.3052 -0.0066 0.0088 0.1678 -0.0963 0.0020 -0.1158 -0.0826 0.0049 0.2104 -0.3632 0.0733 0.1634 -0.0909 -0.0852 0.3718 -0.3810 0.0191 -0.0165 209. (0.00044) RY*( 6) C 8 s( 0.35%)p18.31( 6.48%)d99.99( 93.17%) 0.0000 -0.0011 0.0338 0.0489 -0.0020 0.0033 0.0176 0.0215 0.1068 -0.0016 -0.0598 0.0983 -0.0688 -0.0118 -0.1222 0.1217 -0.0689 -0.1588 -0.0549 -0.7794 -0.3730 0.1740 0.2828 0.1572 -0.1259 -0.0437 -0.0641 210. (0.00033) RY*( 7) C 8 s( 15.81%)p 1.65( 26.12%)d 3.67( 58.08%) -0.0000 0.0089 0.3933 -0.0460 0.0344 -0.0197 0.0062 -0.2471 -0.1705 -0.0085 0.1791 -0.1568 0.0925 -0.0013 -0.2683 0.1540 -0.0984 0.3127 -0.2329 -0.1400 -0.0923 -0.0626 0.0527 -0.5520 0.2856 0.0798 -0.0351 211. (0.00023) RY*( 8) C 8 s( 9.34%)p 2.12( 19.78%)d 7.59( 70.88%) 0.0000 -0.0260 -0.0366 0.3023 0.0050 0.0010 0.0405 -0.3142 -0.1749 0.0160 0.0235 0.1957 0.0960 -0.0017 0.0721 -0.1149 0.0071 -0.2585 -0.1199 -0.0197 0.0512 -0.1640 0.0971 -0.0162 0.2448 -0.6822 0.2503 212. (0.00010) RY*( 9) C 8 s( 19.94%)p 2.99( 59.66%)d 1.02( 20.40%) 0.0000 0.0127 -0.2166 0.3772 -0.1005 -0.0064 -0.1436 -0.2996 -0.4262 0.0009 -0.0007 -0.1588 0.5111 -0.0035 -0.0385 0.1084 -0.0698 -0.0450 0.0115 -0.0010 -0.0531 0.0162 -0.0421 0.1167 -0.3198 0.2675 -0.0974 213. (0.00010) RY*(10) C 8 s( 4.66%)p 8.68( 40.41%)d11.79( 54.93%) 214. (0.00009) RY*(11) C 8 s( 11.88%)p 6.17( 73.30%)d 1.25( 14.82%) 215. (0.00006) RY*(12) C 8 s( 44.17%)p 0.60( 26.43%)d 0.67( 29.40%) 216. (0.00003) RY*(13) C 8 s( 1.89%)p17.74( 33.56%)d34.12( 64.55%) 217. (0.00004) RY*(14) C 8 s( 8.11%)p 1.76( 14.24%)d 9.57( 77.64%) 218. (0.00003) RY*(15) C 8 s( 9.40%)p 8.22( 77.31%)d 1.41( 13.29%) 219. (0.00000) RY*(16) C 8 s( 0.95%)p18.37( 17.40%)d86.19( 81.65%) 220. (0.00000) RY*(17) C 8 s( 82.45%)p 0.13( 11.00%)d 0.08( 6.55%) 221. (0.00000) RY*(18) C 8 s( 0.06%)p14.36( 0.86%)d99.99( 99.08%) 222. (0.00001) RY*(19) C 8 s( 2.57%)p23.18( 59.65%)d14.69( 37.78%) 223. (0.00001) RY*(20) C 8 s( 19.57%)p 1.74( 34.11%)d 2.37( 46.32%) 224. (0.00000) RY*(21) C 8 s( 0.02%)p99.99( 98.32%)d86.67( 1.66%) 225. (0.00000) RY*(22) C 8 s( 0.85%)p 4.27( 3.62%)d99.99( 95.54%) 226. (0.00076) RY*( 1) H 9 s( 98.38%)p 0.02( 1.62%) -0.0015 0.9919 0.0026 -0.1031 0.0270 -0.0696 227. (0.00020) RY*( 2) H 9 s( 7.94%)p11.60( 92.06%) 0.0013 -0.0717 0.2725 -0.0531 -0.0569 -0.9563 228. (0.00015) RY*( 3) H 9 s( 83.09%)p 0.20( 16.91%) 0.0055 0.0158 0.9114 0.1018 0.3228 0.2336 229. (0.00007) RY*( 4) H 9 s( 5.36%)p17.67( 94.64%) 230. (0.00004) RY*( 5) H 9 s( 5.28%)p17.93( 94.72%) 231. (0.00078) RY*( 1) H 10 s( 98.76%)p 0.01( 1.24%) -0.0030 0.9938 -0.0058 0.1018 -0.0451 0.0033 232. (0.00022) RY*( 2) H 10 s( 0.98%)p99.99( 99.02%) 0.0007 0.0022 0.0988 -0.0227 -0.0886 -0.9909 233. (0.00019) RY*( 3) H 10 s( 88.57%)p 0.13( 11.43%) 0.0053 0.0353 0.9405 -0.1666 0.2851 0.0722 234. (0.00006) RY*( 4) H 10 s( 0.52%)p99.99( 99.48%) 235. (0.00003) RY*( 5) H 10 s( 11.21%)p 7.92( 88.79%) 236. (0.00321) RY*( 1)Br 11 s( 0.00%)p 1.00( 29.38%)d 2.40( 70.62%) 0.0000 -0.0000 -0.0000 -0.0001 0.0013 0.0066 0.0008 0.0000 -0.0000 -0.0000 -0.0000 -0.0005 -0.0099 -0.0047 -0.0010 -0.0002 -0.0000 -0.0000 -0.0000 0.0001 -0.0569 -0.0145 -0.0038 -0.0013 0.0000 -0.0000 0.0000 0.0015 -0.5250 -0.1117 -0.0443 -0.0109 0.0002 0.0000 0.0937 0.0266 -0.0004 0.0000 0.8075 0.2112 -0.0052 0.0000 0.0058 0.0007 -0.0003 0.0000 0.0040 -0.0004 -0.0001 -0.0000 -0.0042 0.0024 0.0004 237. (0.00136) RY*( 2)Br 11 s( 0.00%)p 1.00( 78.65%)d 0.27( 21.35%) 0.0000 0.0000 0.0000 -0.0001 -0.0004 0.0039 0.0011 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0146 -0.0018 -0.0003 -0.0008 -0.0000 0.0000 -0.0000 -0.0115 0.8805 0.0091 -0.0210 0.0280 -0.0004 -0.0000 0.0000 0.0013 -0.0979 -0.0015 0.0025 -0.0031 0.0000 0.0000 -0.4462 0.1080 0.0010 0.0000 0.0495 -0.0121 -0.0004 0.0000 0.0018 -0.0000 0.0002 0.0000 0.0122 -0.0020 -0.0001 0.0000 0.0016 0.0037 0.0003 238. (0.00071) RY*( 3)Br 11 s( 19.31%)p 3.45( 66.52%)d 0.73( 14.18%) 0.0000 -0.0000 -0.0000 -0.0127 -0.0133 0.4390 -0.0044 0.0007 0.0001 -0.0000 0.0000 -0.0613 -0.7773 -0.2367 0.0064 0.0313 0.0002 -0.0000 -0.0000 -0.0007 -0.0082 -0.0011 0.0013 -0.0003 0.0000 -0.0000 -0.0000 0.0003 0.0101 0.0056 0.0011 -0.0000 0.0000 0.0000 0.0158 0.0038 -0.0001 -0.0000 -0.0115 -0.0011 0.0005 0.0000 -0.0325 -0.0218 -0.0008 0.0000 0.2001 -0.1221 0.0105 -0.0000 -0.2879 -0.0427 -0.0092 239. (0.00023) RY*( 4)Br 11 s( 66.06%)p 0.19( 12.23%)d 0.33( 21.71%) -0.0000 0.0000 0.0000 0.0106 0.7166 0.3834 -0.0009 -0.0016 -0.0002 -0.0000 -0.0000 0.0593 0.2879 -0.1765 -0.0551 0.0399 0.0002 0.0000 0.0000 0.0004 0.0043 -0.0027 -0.0028 0.0004 -0.0000 0.0000 0.0000 -0.0002 -0.0034 -0.0047 -0.0004 -0.0000 -0.0000 -0.0000 -0.0088 -0.0027 -0.0004 0.0000 -0.0009 -0.0033 -0.0008 -0.0000 -0.0928 -0.0532 -0.0027 -0.0000 -0.3103 -0.0314 0.0289 0.0000 -0.2456 -0.2156 -0.0255 240. (0.00012) RY*( 5)Br 11 s( 0.00%)p 1.00( 76.91%)d 0.30( 23.09%) 0.0000 0.0000 0.0000 0.0001 0.0028 -0.0007 0.0024 0.0001 -0.0000 -0.0000 -0.0000 0.0006 0.0046 0.0069 -0.0049 -0.0025 -0.0000 0.0000 -0.0000 -0.0077 0.2236 -0.8237 0.1730 0.0173 -0.0006 -0.0000 0.0000 0.0009 -0.0236 0.0968 -0.0198 -0.0018 0.0001 0.0000 0.4522 0.1480 -0.0351 0.0000 -0.0542 -0.0166 0.0033 -0.0000 0.0004 0.0002 0.0004 0.0000 -0.0042 0.0019 -0.0004 0.0000 0.0033 0.0023 0.0008 241. (0.00012) RY*( 6)Br 11 s( 0.01%)p 7.48( 0.08%)d99.99( 99.91%) -0.0000 0.0000 0.0000 0.0002 0.0101 -0.0017 0.0002 0.0001 -0.0000 -0.0000 -0.0000 0.0008 0.0051 -0.0080 -0.0062 0.0015 0.0000 0.0000 0.0000 -0.0001 0.0033 0.0050 -0.0003 -0.0007 0.0001 -0.0000 -0.0000 -0.0004 0.0076 -0.0228 0.0058 -0.0000 -0.0001 -0.0000 0.0079 0.0150 0.0015 0.0000 -0.0033 -0.0070 -0.0023 -0.0000 0.7768 0.5819 0.0748 -0.0000 -0.0864 -0.0659 -0.0103 0.0000 -0.1559 -0.1206 -0.0174 242. (0.00005) RY*( 7)Br 11 s( 15.19%)p 1.36( 20.67%)d 4.22( 64.15%) 243. (0.00002) RY*( 8)Br 11 s( 1.87%)p10.06( 18.78%)d42.50( 79.35%) 244. (0.00001) RY*( 9)Br 11 s( 0.05%)p99.99( 98.37%)d28.83( 1.57%) 245. (0.00000) RY*(10)Br 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 246. (0.00000) RY*(11)Br 11 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 247. (0.00000) RY*(12)Br 11 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 248. (0.00000) RY*(13)Br 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 249. (0.00000) RY*(14)Br 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 250. (0.00000) RY*(15)Br 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 251. (0.00001) RY*(16)Br 11 s( 0.02%)p99.99( 68.31%)d99.99( 31.68%) 252. (0.00000) RY*(17)Br 11 s( 97.43%)p 0.00( 0.37%)d 0.02( 2.20%) 253. (0.00000) RY*(18)Br 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 254. (0.00000) RY*(19)Br 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 255. (0.00000) RY*(20)Br 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 256. (0.00001) RY*(21)Br 11 s( 0.01%)p99.99( 41.85%)d99.99( 58.14%) 257. (0.00001) RY*(22)Br 11 s( 0.09%)p38.53( 3.39%)d99.99( 96.53%) 258. (0.00000) RY*(23)Br 11 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 259. (0.00000) RY*(24)Br 11 s( 17.59%)p 4.07( 71.63%)d 0.61( 10.79%) 260. (0.00000) RY*(25)Br 11 s( 0.01%)p99.99( 1.33%)d99.99( 98.65%) 261. (0.00000) RY*(26)Br 11 s( 0.00%)p 1.00( 1.27%)d78.01( 98.73%) 262. (0.00000) RY*(27)Br 11 s( 0.09%)p99.99( 95.56%)d46.03( 4.35%) 263. (0.00000) RY*(28)Br 11 s( 0.01%)p 0.00( 0.01%)d 1.00( 99.98%) 264. (0.00000) RY*(29)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.99%) 265. (0.00000) RY*(30)Br 11 s( 68.14%)p 0.22( 15.22%)d 0.24( 16.64%) 266. (0.00000) RY*(31)Br 11 s( 1.06%)p 0.79( 0.84%)d92.40( 98.10%) 267. (0.00000) RY*(32)Br 11 s( 0.84%)p 6.70( 5.64%)d99.99( 93.52%) 268. (0.00001) RY*(33)Br 11 s( 0.69%)p99.99( 89.09%)d14.84( 10.22%) 269. (0.00000) RY*(34)Br 11 s( 11.03%)p 0.37( 4.07%)d 7.70( 84.91%) 270. (0.00000) RY*(35)Br 11 s( 0.29%)p 0.78( 0.22%)d99.99( 99.49%) 271. (0.00078) RY*( 1) H 12 s( 98.77%)p 0.01( 1.23%) -0.0031 0.9938 -0.0059 0.0972 0.0520 -0.0118 272. (0.00022) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) -0.0000 -0.0059 0.0113 -0.0043 -0.1039 -0.9945 273. (0.00019) RY*( 3) H 12 s( 89.92%)p 0.11( 10.08%) 0.0052 0.0352 0.9476 -0.1492 -0.2773 0.0402 274. (0.00006) RY*( 4) H 12 s( 0.45%)p99.99( 99.55%) 275. (0.00003) RY*( 5) H 12 s( 10.88%)p 8.19( 89.12%) 276. (0.00076) RY*( 1) H 13 s( 98.40%)p 0.02( 1.60%) -0.0017 0.9920 0.0014 -0.1108 -0.0577 -0.0191 277. (0.00021) RY*( 2) H 13 s( 44.07%)p 1.27( 55.93%) 0.0030 0.0070 0.6638 0.0132 -0.1319 0.7360 278. (0.00017) RY*( 3) H 13 s( 45.05%)p 1.22( 54.95%) 0.0056 -0.0173 0.6709 0.1276 -0.3075 -0.6623 279. (0.00006) RY*( 4) H 13 s( 5.53%)p17.10( 94.47%) 280. (0.00004) RY*( 5) H 13 s( 7.00%)p13.29( 93.00%) 281. (0.00230) RY*( 1) O 14 s( 0.08%)p99.99( 94.26%)d70.77( 5.66%) 0.0000 0.0016 0.0225 0.0171 -0.0007 0.0023 0.2244 0.0222 -0.0113 0.0048 -0.0906 0.0189 -0.0069 -0.0054 0.9371 -0.0684 0.0044 -0.0494 -0.0250 -0.0102 0.0551 -0.1869 -0.0793 0.0211 -0.0048 -0.0870 -0.0344 282. (0.00209) RY*( 2) O 14 s( 1.53%)p60.91( 93.30%)d 3.38( 5.17%) 0.0000 0.0027 -0.0808 0.0937 0.0003 -0.0014 0.8100 0.0376 -0.0280 0.0065 0.4967 -0.0704 -0.0047 0.0055 -0.1514 -0.0012 -0.0051 -0.1114 -0.0654 -0.0382 -0.0234 0.0292 0.0064 0.1563 0.0841 -0.0244 -0.0032 283. (0.00048) RY*( 3) O 14 s( 17.21%)p 3.49( 59.98%)d 1.33( 22.82%) 0.0000 -0.0082 0.4119 -0.0454 -0.0158 0.0243 0.3220 0.0977 0.0223 -0.0041 -0.6467 -0.1457 0.0609 -0.0024 -0.1737 -0.1055 0.0307 -0.3900 0.0523 0.0380 -0.0045 0.1066 -0.0024 0.1122 -0.0661 -0.2069 0.0277 284. (0.00029) RY*( 4) O 14 s( 43.51%)p 0.65( 28.33%)d 0.65( 28.16%) 0.0000 -0.0022 0.5512 -0.3621 0.0123 -0.0036 -0.1977 0.0716 -0.0464 0.0265 0.4076 0.2539 0.0514 0.0028 0.0441 -0.0211 0.0234 -0.3346 0.1191 -0.0322 0.0259 -0.1305 0.0424 0.2832 -0.1068 0.2070 -0.0219 285. (0.00018) RY*( 5) O 14 s( 14.75%)p 2.83( 41.76%)d 2.95( 43.50%) -0.0000 0.0154 0.2761 -0.2661 0.0145 0.0061 0.2774 0.1347 -0.0941 -0.0168 -0.1109 0.4805 0.2502 0.0013 -0.0415 0.0415 0.0640 0.4648 -0.1693 -0.0407 -0.0107 0.0570 -0.0037 -0.4236 0.0483 0.0573 0.0117 286. (0.00011) RY*( 6) O 14 s( 15.48%)p 2.11( 32.70%)d 3.35( 51.82%) -0.0000 -0.0030 0.3483 0.1829 0.0072 -0.0483 -0.0537 -0.2312 -0.1033 0.0102 0.0657 -0.3211 0.3749 0.0053 0.0063 0.0492 0.0839 0.5255 -0.0336 0.0033 0.0232 -0.0664 -0.0043 0.4262 -0.0582 -0.2242 0.0238 287. (0.00011) RY*( 7) O 14 s( 1.37%)p 3.98( 5.45%)d68.11( 93.18%) -0.0000 0.0024 -0.0448 0.1073 0.0126 -0.0164 0.0058 0.1117 -0.0334 0.0147 -0.0228 0.0968 0.1184 -0.0280 0.0572 -0.0676 0.0886 0.0120 -0.0803 0.8608 -0.1501 0.2086 -0.0594 0.1706 0.0437 0.2722 -0.0976 288. (0.00002) RY*( 8) O 14 s( 14.10%)p 5.36( 75.55%)d 0.73( 10.35%) 289. (0.00003) RY*( 9) O 14 s( 0.43%)p79.21( 34.01%)d99.99( 65.56%) 290. (0.00001) RY*(10) O 14 s( 4.97%)p15.54( 77.18%)d 3.59( 17.85%) 291. (0.00001) RY*(11) O 14 s( 8.09%)p 4.80( 38.78%)d 6.57( 53.14%) 292. (0.00001) RY*(12) O 14 s( 0.22%)p99.99( 86.26%)d62.02( 13.52%) 293. (0.00001) RY*(13) O 14 s( 72.70%)p 0.30( 21.59%)d 0.08( 5.71%) 294. (0.00000) RY*(14) O 14 s( 0.86%)p 4.89( 4.19%)d99.99( 94.95%) 295. (0.00000) RY*(15) O 14 s( 99.82%)p 0.00( 0.16%)d 0.00( 0.03%) 296. (0.00000) RY*(16) O 14 s( 0.16%)p15.84( 2.52%)d99.99( 97.32%) 297. (0.00000) RY*(17) O 14 s( 0.00%)p 1.00( 11.56%)d 7.65( 88.44%) 298. (0.00000) RY*(18) O 14 s( 0.08%)p35.00( 2.90%)d99.99( 97.02%) 299. (0.00000) RY*(19) O 14 s( 4.32%)p19.03( 82.17%)d 3.13( 13.51%) 300. (0.00000) RY*(20) O 14 s( 0.35%)p13.08( 4.59%)d99.99( 95.06%) 301. (0.00000) RY*(21) O 14 s( 0.01%)p99.99( 99.38%)d57.29( 0.61%) 302. (0.00000) RY*(22) O 14 s( 0.05%)p87.02( 4.24%)d99.99( 95.71%) 303. (0.00082) RY*( 1) H 15 s( 75.11%)p 0.33( 24.89%) -0.0058 0.8665 0.0157 -0.2401 0.4311 -0.0734 304. (0.00075) RY*( 2) H 15 s( 5.11%)p18.55( 94.89%) -0.0005 0.1197 0.1919 -0.1255 -0.1552 0.9534 305. (0.00048) RY*( 3) H 15 s( 85.68%)p 0.17( 14.32%) 0.0050 -0.1369 0.9155 0.1742 0.3232 -0.0915 306. (0.00026) RY*( 4) H 15 s( 26.98%)p 2.71( 73.02%) -0.0020 0.4366 0.2813 0.2301 -0.7956 -0.2106 307. (0.00001) RY*( 5) H 15 s( 7.15%)p12.98( 92.85%) 308. (0.00120) RY*( 1) H 16 s( 99.08%)p 0.01( 0.92%) -0.0019 0.9954 0.0007 -0.0455 -0.0748 -0.0386 309. (0.00031) RY*( 2) H 16 s( 0.04%)p99.99( 99.96%) -0.0002 0.0178 -0.0106 -0.0045 -0.2585 0.9658 310. (0.00013) RY*( 3) H 16 s( 91.69%)p 0.09( 8.31%) 0.0045 -0.0067 0.9575 0.2133 -0.1899 -0.0392 311. (0.00005) RY*( 4) H 16 s( 3.76%)p25.57( 96.24%) 312. (0.00002) RY*( 5) H 16 s( 5.46%)p17.33( 94.54%) 313. (0.00068) RY*( 1) H 17 s( 99.02%)p 0.01( 0.98%) -0.0013 0.9951 0.0037 0.0541 -0.0036 0.0825 314. (0.00028) RY*( 2) H 17 s( 1.85%)p53.14( 98.15%) 0.0006 -0.0852 0.1059 0.0754 -0.2180 0.9635 315. (0.00012) RY*( 3) H 17 s( 92.01%)p 0.09( 7.99%) 0.0017 -0.0054 0.9592 0.1488 0.2314 -0.0652 316. (0.00009) RY*( 4) H 17 s( 6.23%)p15.06( 93.77%) 317. (0.00003) RY*( 5) H 17 s( 0.94%)p99.99( 99.06%) 318. (0.01735) BD*( 1) C 1 - C 2 ( 51.61%) 0.7184* C 1 s( 38.73%)p 1.58( 61.06%)d 0.01( 0.20%) 0.0001 0.6221 -0.0172 -0.0015 0.0007 -0.4447 0.0142 0.0057 -0.0037 -0.6001 0.0328 0.0055 -0.0058 -0.2266 0.0050 0.0007 -0.0018 0.0285 0.0057 0.0092 0.0009 0.0165 -0.0011 -0.0100 -0.0018 -0.0266 0.0032 ( 48.39%) -0.6957* C 2 s( 41.45%)p 1.41( 58.48%)d 0.00( 0.06%) 0.0000 0.6438 -0.0011 -0.0031 -0.0010 0.4621 -0.0210 -0.0002 -0.0025 0.6038 -0.0030 -0.0060 0.0003 0.0785 -0.0054 -0.0028 0.0004 0.0162 -0.0053 0.0045 -0.0001 0.0047 0.0013 -0.0016 0.0065 -0.0134 -0.0087 319. (0.16933) BD*( 2) C 1 - C 2 ( 45.11%) 0.6716* C 1 s( 0.17%)p99.99( 99.76%)d 0.47( 0.08%) -0.0001 -0.0408 0.0010 0.0007 -0.0001 0.0316 -0.0008 0.0003 0.0002 0.2941 0.0096 0.0015 0.0012 -0.9531 -0.0389 -0.0098 -0.0009 -0.0069 -0.0001 0.0155 0.0002 0.0177 0.0009 0.0057 0.0004 0.0119 -0.0007 ( 54.89%) -0.7409* C 2 s( 0.18%)p99.99( 99.76%)d 0.31( 0.06%) -0.0000 -0.0422 0.0031 -0.0009 0.0005 -0.0192 0.0012 0.0026 -0.0002 0.1871 0.0119 0.0045 0.0011 -0.9804 -0.0251 -0.0149 -0.0070 0.0016 0.0003 -0.0098 0.0020 -0.0186 -0.0021 -0.0058 -0.0016 -0.0086 -0.0017 320. (0.00617) BD*( 1) C 1 - H 16 ( 40.58%) 0.6370* C 1 s( 29.99%)p 2.33( 69.92%)d 0.00( 0.09%) 0.0003 -0.5476 -0.0095 0.0001 0.0003 -0.8342 0.0138 0.0016 0.0042 0.0483 0.0228 -0.0067 0.0016 0.0107 0.0047 -0.0016 0.0006 0.0118 -0.0008 0.0027 0.0001 -0.0036 0.0029 -0.0168 -0.0095 0.0186 -0.0015 ( 59.42%) -0.7708* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0004 0.0200 -0.0032 -0.0009 321. (0.00664) BD*( 1) C 1 - H 17 ( 40.00%) 0.6324* C 1 s( 30.98%)p 2.23( 68.94%)d 0.00( 0.08%) 0.0005 -0.5565 -0.0052 -0.0011 0.0004 0.3212 0.0113 -0.0079 0.0013 -0.7403 0.0158 0.0006 0.0036 -0.1941 0.0054 -0.0010 0.0012 0.0204 0.0041 0.0050 0.0013 -0.0082 -0.0027 0.0031 0.0082 0.0143 0.0003 ( 60.00%) -0.7746* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0003 -0.0102 0.0166 0.0051 322. (0.03796) BD*( 1) C 2 - C 3 ( 50.78%) 0.7126* C 2 s( 34.55%)p 1.89( 65.41%)d 0.00( 0.04%) -0.0001 -0.5877 -0.0084 -0.0038 -0.0015 0.8083 0.0194 -0.0133 -0.0011 0.0073 -0.0008 0.0019 -0.0025 0.0109 -0.0004 0.0006 -0.0005 -0.0016 -0.0012 -0.0006 0.0000 0.0017 0.0007 -0.0185 0.0055 0.0069 -0.0038 ( 49.22%) -0.7016* C 3 s( 31.36%)p 2.19( 68.57%)d 0.00( 0.07%) -0.0001 -0.5600 -0.0033 -0.0009 -0.0004 -0.8278 -0.0174 0.0046 0.0026 -0.0072 -0.0046 0.0021 0.0005 -0.0036 -0.0024 0.0006 0.0001 0.0001 0.0000 -0.0006 -0.0001 0.0010 -0.0008 -0.0154 -0.0131 0.0182 0.0013 323. (0.02998) BD*( 1) C 2 - O 14 ( 67.54%) 0.8218* C 2 s( 23.64%)p 3.22( 76.23%)d 0.01( 0.12%) -0.0001 0.4861 -0.0130 0.0003 -0.0005 0.3626 -0.0164 -0.0048 0.0039 -0.7733 0.0384 0.0097 0.0061 -0.1754 0.0124 0.0016 0.0009 -0.0184 0.0042 -0.0044 0.0013 0.0104 -0.0020 -0.0162 0.0113 -0.0183 -0.0043 ( 32.46%) -0.5697* O 14 s( 34.34%)p 1.90( 65.41%)d 0.01( 0.25%) 0.0000 0.5859 -0.0063 -0.0068 -0.0001 -0.2967 -0.0005 -0.0010 -0.0014 0.7342 -0.0110 -0.0076 -0.0009 0.1639 -0.0019 -0.0016 -0.0005 -0.0158 -0.0009 -0.0032 -0.0004 0.0204 0.0007 -0.0354 -0.0020 -0.0244 -0.0007 324. (0.02221) BD*( 1) C 3 - C 4 ( 48.76%) 0.6983* C 3 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) 0.0000 -0.5845 0.0028 0.0008 0.0004 0.3896 0.0104 -0.0033 -0.0003 0.7079 -0.0135 -0.0046 0.0004 -0.0662 0.0034 0.0010 -0.0007 -0.0056 -0.0130 0.0012 0.0014 0.0042 0.0010 0.0055 0.0080 0.0198 0.0010 ( 51.24%) -0.7158* C 4 s( 35.41%)p 1.82( 64.48%)d 0.00( 0.11%) -0.0001 -0.5950 0.0058 0.0012 -0.0016 -0.4213 0.0234 0.0058 0.0015 -0.6782 -0.0075 0.0127 -0.0029 0.0806 0.0009 -0.0012 0.0003 -0.0109 -0.0108 0.0011 0.0012 0.0061 0.0001 0.0128 0.0051 0.0258 -0.0024 325. (0.36408) BD*( 2) C 3 - C 4 ( 48.04%) 0.6931* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0001 -0.0017 0.0010 -0.0004 0.0001 0.0063 0.0004 -0.0006 0.0002 -0.0980 -0.0017 -0.0014 -0.0000 -0.9950 -0.0016 -0.0135 -0.0045 -0.0011 0.0016 0.0095 0.0051 0.0055 0.0061 -0.0002 -0.0006 -0.0010 -0.0012 ( 51.96%) -0.7208* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0037 -0.0001 -0.0000 0.0002 -0.0035 -0.0037 -0.0025 -0.0015 -0.1127 0.0003 -0.0014 -0.0008 -0.9932 -0.0063 -0.0178 -0.0032 -0.0007 0.0003 0.0015 -0.0012 -0.0179 -0.0053 0.0023 0.0006 0.0032 0.0009 326. (0.02204) BD*( 1) C 3 - C 8 ( 48.90%) 0.6993* C 3 s( 34.36%)p 1.91( 65.57%)d 0.00( 0.06%) 0.0001 -0.5862 0.0038 -0.0001 0.0000 0.4022 0.0105 -0.0029 -0.0003 -0.6988 0.0150 0.0052 -0.0003 0.0723 -0.0038 -0.0010 0.0006 0.0066 0.0131 -0.0016 -0.0014 0.0034 0.0014 0.0040 0.0078 0.0182 0.0018 ( 51.10%) -0.7148* C 8 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) -0.0001 -0.5970 0.0047 0.0007 -0.0019 -0.4403 0.0240 0.0056 0.0019 0.6635 0.0084 -0.0120 0.0025 -0.0872 -0.0024 0.0015 -0.0003 0.0114 0.0113 -0.0020 -0.0013 0.0072 -0.0001 0.0121 0.0041 0.0252 -0.0022 327. (0.01655) BD*( 1) C 4 - C 5 ( 50.38%) 0.7098* C 4 s( 35.81%)p 1.79( 64.09%)d 0.00( 0.09%) 0.0001 0.5981 -0.0192 -0.0001 -0.0006 -0.7987 0.0151 0.0123 -0.0012 -0.0287 0.0413 -0.0038 0.0011 0.0038 -0.0046 -0.0000 -0.0003 -0.0067 0.0013 0.0002 0.0001 -0.0027 0.0015 0.0132 0.0123 -0.0235 0.0017 ( 49.62%) -0.7044* C 5 s( 35.66%)p 1.80( 64.20%)d 0.00( 0.14%) -0.0003 0.5970 -0.0107 -0.0058 0.0005 0.7998 -0.0131 -0.0122 0.0028 -0.0104 0.0420 -0.0049 0.0016 -0.0043 -0.0045 0.0005 -0.0001 0.0085 -0.0023 -0.0012 0.0002 -0.0026 0.0018 0.0228 0.0061 -0.0267 0.0061 328. (0.01317) BD*( 1) C 4 - H 13 ( 38.57%) 0.6211* C 4 s( 28.65%)p 2.49( 71.31%)d 0.00( 0.04%) -0.0004 0.5349 0.0197 0.0012 -0.0009 0.4263 0.0037 -0.0018 -0.0032 -0.7246 -0.0080 -0.0023 0.0020 0.0787 0.0021 0.0010 0.0001 -0.0126 -0.0099 0.0021 0.0005 -0.0028 -0.0009 -0.0027 -0.0063 -0.0104 -0.0033 ( 61.43%) -0.7837* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0008 -0.0120 0.0177 -0.0013 329. (0.02661) BD*( 1) C 5 - C 6 ( 50.20%) 0.7085* C 5 s( 35.49%)p 1.81( 64.38%)d 0.00( 0.13%) 0.0000 0.5954 -0.0178 0.0040 -0.0002 -0.4362 0.0424 0.0022 0.0021 0.6684 0.0044 -0.0119 0.0011 -0.0691 -0.0008 0.0013 -0.0002 -0.0163 -0.0089 0.0016 0.0010 -0.0065 0.0008 -0.0169 0.0002 -0.0251 0.0035 ( 49.80%) -0.7057* C 6 s( 39.28%)p 1.54( 60.63%)d 0.00( 0.09%) 0.0000 0.6266 -0.0126 0.0020 0.0002 0.3355 0.0136 0.0052 0.0053 -0.6978 0.0244 -0.0054 0.0001 0.0764 -0.0027 0.0006 -0.0001 -0.0131 -0.0120 0.0012 0.0013 -0.0038 -0.0015 0.0012 -0.0095 -0.0219 -0.0027 330. (0.38481) BD*( 2) C 5 - C 6 ( 52.74%) 0.7262* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0002 0.0005 -0.0001 0.0068 -0.0003 0.0003 0.0001 0.1071 0.0007 0.0020 0.0001 0.9938 0.0061 0.0175 0.0011 0.0001 -0.0002 0.0014 -0.0026 0.0190 0.0050 -0.0025 -0.0003 -0.0033 -0.0011 ( 47.26%) -0.6875* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0003 0.0001 0.0005 0.0001 0.0029 -0.0000 -0.0002 -0.0001 0.1099 0.0000 -0.0018 0.0005 0.9937 -0.0009 -0.0155 0.0046 -0.0002 0.0013 -0.0017 0.0125 -0.0057 -0.0060 0.0005 0.0007 0.0010 0.0010 331. (0.01458) BD*( 1) C 5 - H 12 ( 38.77%) 0.6226* C 5 s( 28.73%)p 2.48( 71.23%)d 0.00( 0.05%) -0.0004 0.5355 0.0219 0.0018 -0.0003 -0.4083 -0.0141 0.0004 0.0018 -0.7338 -0.0095 -0.0009 0.0015 0.0819 0.0012 0.0001 -0.0002 0.0123 0.0090 -0.0013 -0.0010 -0.0032 -0.0007 -0.0109 -0.0029 -0.0097 -0.0017 ( 61.23%) -0.7825* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0010 0.0089 0.0174 -0.0019 332. (0.02672) BD*( 1) C 6 - C 7 ( 49.84%) 0.7059* C 6 s( 39.10%)p 1.56( 60.81%)d 0.00( 0.09%) -0.0000 -0.6252 0.0126 -0.0021 -0.0001 -0.3194 -0.0140 -0.0051 -0.0052 -0.7064 0.0240 -0.0054 0.0001 0.0789 -0.0026 0.0007 -0.0000 -0.0130 -0.0115 0.0018 0.0012 0.0045 0.0017 -0.0008 0.0101 0.0217 0.0027 ( 50.16%) -0.7083* C 7 s( 35.41%)p 1.82( 64.46%)d 0.00( 0.13%) -0.0000 -0.5948 0.0168 -0.0039 0.0001 0.4205 -0.0424 -0.0019 -0.0023 0.6772 0.0039 -0.0120 0.0011 -0.0846 -0.0005 0.0014 -0.0001 -0.0154 -0.0087 0.0018 0.0010 0.0072 -0.0006 0.0173 0.0004 0.0251 -0.0036 333. (0.03646) BD*( 1) C 6 -Br 11 ( 50.58%) 0.7112* C 6 s( 21.43%)p 3.65( 78.15%)d 0.02( 0.42%) 0.0001 -0.4620 -0.0293 0.0062 0.0004 0.8836 0.0247 0.0082 -0.0073 0.0092 0.0000 0.0001 -0.0000 -0.0037 0.0001 -0.0000 0.0001 -0.0009 -0.0001 0.0004 -0.0001 0.0032 -0.0022 -0.0468 -0.0020 0.0432 -0.0100 ( 49.42%) -0.7030*Br 11 s( 13.53%)p 6.38( 86.31%)d 0.01( 0.16%) -0.0000 -0.0000 -0.0002 -0.3647 0.0480 -0.0022 0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.9269 0.0612 -0.0026 -0.0018 -0.0004 0.0000 -0.0000 -0.0000 -0.0092 0.0006 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0037 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0006 0.0003 -0.0000 -0.0000 0.0003 -0.0001 0.0000 -0.0000 -0.0002 -0.0002 -0.0000 -0.0000 -0.0328 0.0122 -0.0008 -0.0000 0.0178 -0.0080 0.0003 334. (0.01643) BD*( 1) C 7 - C 8 ( 49.72%) 0.7051* C 7 s( 35.73%)p 1.79( 64.13%)d 0.00( 0.14%) 0.0002 -0.5976 0.0121 0.0050 -0.0004 -0.7990 0.0131 0.0122 -0.0032 -0.0283 0.0423 -0.0046 0.0015 0.0048 -0.0055 0.0006 -0.0002 0.0075 -0.0026 -0.0006 0.0004 0.0026 -0.0019 -0.0231 -0.0063 0.0266 -0.0058 ( 50.28%) -0.7091* C 8 s( 35.96%)p 1.78( 63.94%)d 0.00( 0.10%) -0.0001 -0.5994 0.0175 0.0005 0.0003 0.7983 -0.0157 -0.0120 0.0017 -0.0109 0.0400 -0.0043 0.0016 -0.0056 -0.0039 0.0005 -0.0002 -0.0071 0.0009 0.0015 -0.0001 0.0035 -0.0019 -0.0126 -0.0127 0.0236 -0.0016 335. (0.30613) BD*( 2) C 7 - C 8 ( 49.32%) 0.7023* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0006 -0.0006 0.0008 0.0000 -0.0012 -0.0000 0.0000 -0.0000 -0.1237 -0.0020 -0.0024 0.0003 -0.9918 -0.0182 -0.0194 -0.0010 -0.0017 -0.0006 -0.0131 -0.0053 0.0116 0.0001 -0.0014 0.0000 -0.0027 0.0003 ( 50.68%) -0.7119* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0031 -0.0004 -0.0004 0.0002 -0.0063 -0.0014 0.0021 -0.0004 -0.1315 -0.0035 -0.0027 -0.0004 -0.9908 -0.0113 -0.0218 -0.0019 0.0007 0.0012 0.0117 0.0080 0.0097 0.0010 -0.0027 0.0005 -0.0026 -0.0003 336. (0.01436) BD*( 1) C 7 - H 10 ( 38.77%) 0.6227* C 7 s( 28.73%)p 2.48( 71.22%)d 0.00( 0.05%) 0.0004 -0.5356 -0.0220 -0.0013 0.0003 0.4262 0.0139 -0.0005 -0.0016 -0.7226 -0.0095 -0.0007 0.0016 0.0899 0.0012 0.0001 -0.0002 0.0125 0.0092 -0.0016 -0.0010 0.0035 0.0006 0.0106 0.0024 0.0096 0.0017 ( 61.23%) -0.7825* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0010 -0.0093 0.0173 -0.0022 337. (0.01378) BD*( 1) C 8 - H 9 ( 39.35%) 0.6273* C 8 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0174 -0.0010 0.0014 -0.4078 -0.0066 0.0025 0.0015 -0.7354 -0.0079 -0.0021 0.0022 0.0986 -0.0004 0.0015 -0.0003 -0.0129 -0.0093 0.0014 0.0015 0.0027 0.0022 0.0034 0.0075 0.0099 0.0032 ( 60.65%) -0.7788* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0008 0.0101 0.0184 -0.0031 338. (0.00793) BD*( 1) O 14 - H 15 ( 25.86%) 0.5085* O 14 s( 20.85%)p 3.78( 78.79%)d 0.02( 0.36%) 0.0002 -0.4566 -0.0037 -0.0027 0.0003 -0.8833 0.0167 -0.0014 0.0015 0.0235 -0.0202 0.0057 0.0001 -0.0803 -0.0030 -0.0001 0.0004 -0.0306 0.0016 -0.0179 0.0003 -0.0062 0.0013 -0.0390 -0.0037 0.0271 -0.0001 ( 74.14%) -0.8610* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0037 -0.0002 0.0191 0.0051 0.0033 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 101.6 234.0 107.4 233.0 5.9 84.5 53.6 6.1 2. BD ( 2) C 1 - C 2 101.6 234.0 17.1 264.2 86.7 11.3 274.4 87.1 6. BD ( 1) C 2 - O 14 101.6 292.7 101.4 295.7 2.9 -- -- -- 8. BD ( 2) C 3 - C 4 84.8 239.7 5.7 93.5 89.5 6.4 84.4 89.4 9. BD ( 1) C 3 - C 8 95.7 121.7 94.9 121.1 1.0 -- -- -- 10. BD ( 1) C 4 - C 5 89.6 180.9 90.1 179.3 1.7 90.6 2.1 1.2 12. BD ( 1) C 5 - C 6 95.2 120.4 -- -- -- 84.5 297.9 2.5 13. BD ( 2) C 5 - C 6 95.2 120.4 6.2 86.4 90.1 6.3 88.7 90.2 15. BD ( 1) C 6 - C 7 95.9 61.0 95.7 63.4 2.5 -- -- -- 17. BD ( 1) C 7 - C 8 90.3 0.4 90.0 359.2 1.2 89.3 181.9 1.6 18. BD ( 2) C 7 - C 8 90.3 0.4 172.9 269.5 89.8 172.3 267.5 90.0 21. BD ( 1) O 14 - H 15 84.0 1.7 84.5 359.4 2.3 -- -- -- 46. LP ( 2)Br 11 -- -- 96.2 90.6 -- -- -- -- 47. LP ( 3)Br 11 -- -- 6.2 88.5 -- -- -- -- 48. LP ( 1) O 14 -- -- 105.1 241.2 -- -- -- -- 49. LP ( 2) O 14 -- -- 164.7 69.7 -- -- -- -- 319. BD*( 2) C 1 - C 2 101.6 234.0 17.1 264.2 86.7 11.3 274.4 87.1 325. BD*( 2) C 3 - C 4 84.8 239.7 5.7 93.5 89.5 6.4 84.4 89.4 330. BD*( 2) C 5 - C 6 95.2 120.4 6.2 86.4 90.1 6.3 88.7 90.2 335. BD*( 2) C 7 - C 8 90.3 0.4 172.9 269.5 89.8 172.3 267.5 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 95. RY*( 2) C 3 1.96 1.99 0.056 1. BD ( 1) C 1 - C 2 /320. BD*( 1) C 1 - H 16 0.99 1.18 0.031 1. BD ( 1) C 1 - C 2 /321. BD*( 1) C 1 - H 17 1.02 1.19 0.031 1. BD ( 1) C 1 - C 2 /322. BD*( 1) C 2 - C 3 4.16 1.21 0.064 1. BD ( 1) C 1 - C 2 /324. BD*( 1) C 3 - C 4 1.90 1.31 0.045 2. BD ( 2) C 1 - C 2 /281. RY*( 1) O 14 1.09 0.89 0.028 2. BD ( 2) C 1 - C 2 /319. BD*( 2) C 1 - C 2 0.52 0.32 0.012 2. BD ( 2) C 1 - C 2 /325. BD*( 2) C 3 - C 4 9.22 0.31 0.052 3. BD ( 1) C 1 - H 16 / 72. RY*( 1) C 2 1.70 1.79 0.049 3. BD ( 1) C 1 - H 16 / 74. RY*( 3) C 2 0.81 2.29 0.039 3. BD ( 1) C 1 - H 16 /318. BD*( 1) C 1 - C 2 1.15 1.15 0.032 3. BD ( 1) C 1 - H 16 /322. BD*( 1) C 2 - C 3 6.57 0.98 0.072 3. BD ( 1) C 1 - H 16 /323. BD*( 1) C 2 - O 14 1.15 0.86 0.028 4. BD ( 1) C 1 - H 17 / 72. RY*( 1) C 2 1.54 1.79 0.047 4. BD ( 1) C 1 - H 17 / 73. RY*( 2) C 2 3.12 2.05 0.072 4. BD ( 1) C 1 - H 17 /318. BD*( 1) C 1 - C 2 1.33 1.14 0.035 4. BD ( 1) C 1 - H 17 /323. BD*( 1) C 2 - O 14 8.79 0.86 0.078 5. BD ( 1) C 2 - C 3 / 50. RY*( 1) C 1 1.95 1.91 0.055 5. BD ( 1) C 2 - C 3 /116. RY*( 1) C 4 1.45 1.92 0.047 5. BD ( 1) C 2 - C 3 /204. RY*( 1) C 8 1.25 1.95 0.044 5. BD ( 1) C 2 - C 3 /282. RY*( 2) O 14 0.72 1.57 0.030 5. BD ( 1) C 2 - C 3 /318. BD*( 1) C 1 - C 2 3.70 1.28 0.062 5. BD ( 1) C 2 - C 3 /320. BD*( 1) C 1 - H 16 2.08 1.08 0.043 5. BD ( 1) C 2 - C 3 /324. BD*( 1) C 3 - C 4 2.49 1.22 0.049 5. BD ( 1) C 2 - C 3 /326. BD*( 1) C 3 - C 8 2.40 1.22 0.048 5. BD ( 1) C 2 - C 3 /327. BD*( 1) C 4 - C 5 2.09 1.23 0.045 5. BD ( 1) C 2 - C 3 /334. BD*( 1) C 7 - C 8 2.06 1.23 0.045 5. BD ( 1) C 2 - C 3 /338. BD*( 1) O 14 - H 15 1.83 1.06 0.039 6. BD ( 1) C 2 - O 14 / 72. RY*( 1) C 2 0.61 2.17 0.033 6. BD ( 1) C 2 - O 14 / 95. RY*( 2) C 3 0.85 2.14 0.038 6. BD ( 1) C 2 - O 14 /318. BD*( 1) C 1 - C 2 1.22 1.53 0.039 6. BD ( 1) C 2 - O 14 /321. BD*( 1) C 1 - H 17 1.37 1.35 0.038 6. BD ( 1) C 2 - O 14 /326. BD*( 1) C 3 - C 8 1.82 1.47 0.046 7. BD ( 1) C 3 - C 4 / 72. RY*( 1) C 2 1.22 1.96 0.044 7. BD ( 1) C 3 - C 4 /138. RY*( 1) C 5 0.59 1.82 0.030 7. BD ( 1) C 3 - C 4 /139. RY*( 2) C 5 2.58 1.72 0.060 7. BD ( 1) C 3 - C 4 /204. RY*( 1) C 8 0.79 1.98 0.035 7. BD ( 1) C 3 - C 4 /318. BD*( 1) C 1 - C 2 2.14 1.32 0.047 7. BD ( 1) C 3 - C 4 /322. BD*( 1) C 2 - C 3 2.21 1.15 0.045 7. BD ( 1) C 3 - C 4 /326. BD*( 1) C 3 - C 8 3.86 1.25 0.062 7. BD ( 1) C 3 - C 4 /327. BD*( 1) C 4 - C 5 2.77 1.26 0.053 7. BD ( 1) C 3 - C 4 /328. BD*( 1) C 4 - H 13 1.09 1.14 0.032 7. BD ( 1) C 3 - C 4 /331. BD*( 1) C 5 - H 12 2.23 1.12 0.045 7. BD ( 1) C 3 - C 4 /337. BD*( 1) C 8 - H 9 2.59 1.12 0.048 8. BD ( 2) C 3 - C 4 /207. RY*( 4) C 8 0.98 1.24 0.034 8. BD ( 2) C 3 - C 4 /319. BD*( 2) C 1 - C 2 14.57 0.29 0.061 8. BD ( 2) C 3 - C 4 /323. BD*( 1) C 2 - O 14 0.54 0.59 0.017 8. BD ( 2) C 3 - C 4 /330. BD*( 2) C 5 - C 6 21.86 0.27 0.068 8. BD ( 2) C 3 - C 4 /335. BD*( 2) C 7 - C 8 20.62 0.28 0.069 9. BD ( 1) C 3 - C 8 / 72. RY*( 1) C 2 1.26 1.96 0.045 9. BD ( 1) C 3 - C 8 /116. RY*( 1) C 4 1.07 1.96 0.041 9. BD ( 1) C 3 - C 8 /182. RY*( 1) C 7 0.62 1.82 0.030 9. BD ( 1) C 3 - C 8 /183. RY*( 2) C 7 2.56 1.71 0.059 9. BD ( 1) C 3 - C 8 /322. BD*( 1) C 2 - C 3 2.31 1.16 0.046 9. BD ( 1) C 3 - C 8 /323. BD*( 1) C 2 - O 14 2.01 1.03 0.041 9. BD ( 1) C 3 - C 8 /324. BD*( 1) C 3 - C 4 3.97 1.25 0.063 9. BD ( 1) C 3 - C 8 /328. BD*( 1) C 4 - H 13 2.48 1.14 0.048 9. BD ( 1) C 3 - C 8 /334. BD*( 1) C 7 - C 8 2.91 1.27 0.054 9. BD ( 1) C 3 - C 8 /336. BD*( 1) C 7 - H 10 2.24 1.12 0.045 9. BD ( 1) C 3 - C 8 /337. BD*( 1) C 8 - H 9 1.09 1.13 0.031 10. BD ( 1) C 4 - C 5 / 94. RY*( 1) C 3 1.75 2.02 0.053 10. BD ( 1) C 4 - C 5 / 95. RY*( 2) C 3 0.58 1.94 0.030 10. BD ( 1) C 4 - C 5 /160. RY*( 1) C 6 0.73 1.71 0.032 10. BD ( 1) C 4 - C 5 /161. RY*( 2) C 6 1.20 1.39 0.037 10. BD ( 1) C 4 - C 5 /322. BD*( 1) C 2 - C 3 3.21 1.16 0.055 10. BD ( 1) C 4 - C 5 /324. BD*( 1) C 3 - C 4 3.07 1.26 0.056 10. BD ( 1) C 4 - C 5 /328. BD*( 1) C 4 - H 13 1.06 1.14 0.031 10. BD ( 1) C 4 - C 5 /329. BD*( 1) C 5 - C 6 4.11 1.27 0.064 10. BD ( 1) C 4 - C 5 /331. BD*( 1) C 5 - H 12 1.10 1.13 0.032 10. BD ( 1) C 4 - C 5 /333. BD*( 1) C 6 -Br 11 5.81 0.79 0.061 11. BD ( 1) C 4 - H 13 / 94. RY*( 1) C 3 1.18 1.84 0.042 11. BD ( 1) C 4 - H 13 / 96. RY*( 3) C 3 0.54 2.19 0.031 11. BD ( 1) C 4 - H 13 / 97. RY*( 4) C 3 0.75 2.39 0.038 11. BD ( 1) C 4 - H 13 /138. RY*( 1) C 5 1.25 1.64 0.041 11. BD ( 1) C 4 - H 13 /324. BD*( 1) C 3 - C 4 0.74 1.07 0.025 11. BD ( 1) C 4 - H 13 /326. BD*( 1) C 3 - C 8 4.29 1.07 0.061 11. BD ( 1) C 4 - H 13 /327. BD*( 1) C 4 - C 5 0.72 1.08 0.025 11. BD ( 1) C 4 - H 13 /329. BD*( 1) C 5 - C 6 3.74 1.08 0.057 11. BD ( 1) C 4 - H 13 /331. BD*( 1) C 5 - H 12 0.53 0.94 0.020 12. BD ( 1) C 5 - C 6 /116. RY*( 1) C 4 0.98 1.99 0.040 12. BD ( 1) C 5 - C 6 /117. RY*( 2) C 4 2.06 1.90 0.056 12. BD ( 1) C 5 - C 6 /182. RY*( 1) C 7 1.97 1.85 0.054 12. BD ( 1) C 5 - C 6 /183. RY*( 2) C 7 0.65 1.75 0.030 12. BD ( 1) C 5 - C 6 /327. BD*( 1) C 4 - C 5 3.18 1.30 0.057 12. BD ( 1) C 5 - C 6 /328. BD*( 1) C 4 - H 13 2.00 1.17 0.043 12. BD ( 1) C 5 - C 6 /331. BD*( 1) C 5 - H 12 1.49 1.16 0.037 12. BD ( 1) C 5 - C 6 /332. BD*( 1) C 6 - C 7 3.21 1.29 0.058 12. BD ( 1) C 5 - C 6 /336. BD*( 1) C 7 - H 10 2.38 1.16 0.047 13. BD ( 2) C 5 - C 6 /118. RY*( 3) C 4 0.62 0.83 0.022 13. BD ( 2) C 5 - C 6 /184. RY*( 3) C 7 2.06 0.98 0.044 13. BD ( 2) C 5 - C 6 /236. RY*( 1)Br 11 1.49 0.87 0.035 13. BD ( 2) C 5 - C 6 /325. BD*( 2) C 3 - C 4 18.48 0.30 0.067 13. BD ( 2) C 5 - C 6 /335. BD*( 2) C 7 - C 8 19.05 0.30 0.067 14. BD ( 1) C 5 - H 12 /116. RY*( 1) C 4 1.50 1.78 0.046 14. BD ( 1) C 5 - H 12 /120. RY*( 5) C 4 0.87 2.41 0.041 14. BD ( 1) C 5 - H 12 /160. RY*( 1) C 6 1.41 1.53 0.042 14. BD ( 1) C 5 - H 12 /164. RY*( 5) C 6 0.58 2.23 0.032 14. BD ( 1) C 5 - H 12 /324. BD*( 1) C 3 - C 4 3.74 1.08 0.057 14. BD ( 1) C 5 - H 12 /327. BD*( 1) C 4 - C 5 0.81 1.09 0.027 14. BD ( 1) C 5 - H 12 /328. BD*( 1) C 4 - H 13 0.50 0.96 0.020 14. BD ( 1) C 5 - H 12 /329. BD*( 1) C 5 - C 6 1.17 1.08 0.032 14. BD ( 1) C 5 - H 12 /332. BD*( 1) C 6 - C 7 4.49 1.08 0.062 15. BD ( 1) C 6 - C 7 /138. RY*( 1) C 5 2.03 1.86 0.055 15. BD ( 1) C 6 - C 7 /139. RY*( 2) C 5 0.63 1.76 0.030 15. BD ( 1) C 6 - C 7 /204. RY*( 1) C 8 1.27 2.02 0.045 15. BD ( 1) C 6 - C 7 /205. RY*( 2) C 8 1.72 2.08 0.054 15. BD ( 1) C 6 - C 7 /329. BD*( 1) C 5 - C 6 3.22 1.29 0.058 15. BD ( 1) C 6 - C 7 /331. BD*( 1) C 5 - H 12 2.40 1.16 0.047 15. BD ( 1) C 6 - C 7 /334. BD*( 1) C 7 - C 8 3.21 1.30 0.058 15. BD ( 1) C 6 - C 7 /336. BD*( 1) C 7 - H 10 1.47 1.16 0.037 15. BD ( 1) C 6 - C 7 /337. BD*( 1) C 8 - H 9 2.09 1.16 0.044 16. BD ( 1) C 6 -Br 11 /138. RY*( 1) C 5 0.83 1.77 0.034 16. BD ( 1) C 6 -Br 11 /182. RY*( 1) C 7 0.84 1.77 0.034 16. BD ( 1) C 6 -Br 11 /327. BD*( 1) C 4 - C 5 2.70 1.21 0.051 16. BD ( 1) C 6 -Br 11 /334. BD*( 1) C 7 - C 8 2.70 1.21 0.051 17. BD ( 1) C 7 - C 8 / 94. RY*( 1) C 3 0.81 2.03 0.036 17. BD ( 1) C 7 - C 8 / 95. RY*( 2) C 3 1.56 1.94 0.049 17. BD ( 1) C 7 - C 8 /160. RY*( 1) C 6 0.80 1.72 0.033 17. BD ( 1) C 7 - C 8 /161. RY*( 2) C 6 1.13 1.40 0.036 17. BD ( 1) C 7 - C 8 /322. BD*( 1) C 2 - C 3 3.22 1.16 0.055 17. BD ( 1) C 7 - C 8 /326. BD*( 1) C 3 - C 8 3.19 1.26 0.057 17. BD ( 1) C 7 - C 8 /332. BD*( 1) C 6 - C 7 4.09 1.26 0.064 17. BD ( 1) C 7 - C 8 /333. BD*( 1) C 6 -Br 11 5.69 0.79 0.060 17. BD ( 1) C 7 - C 8 /336. BD*( 1) C 7 - H 10 1.12 1.13 0.032 17. BD ( 1) C 7 - C 8 /337. BD*( 1) C 8 - H 9 1.06 1.14 0.031 18. BD ( 2) C 7 - C 8 /162. RY*( 3) C 6 0.72 1.04 0.027 18. BD ( 2) C 7 - C 8 /325. BD*( 2) C 3 - C 4 18.85 0.29 0.067 18. BD ( 2) C 7 - C 8 /330. BD*( 2) C 5 - C 6 20.58 0.27 0.068 19. BD ( 1) C 7 - H 10 /160. RY*( 1) C 6 1.36 1.53 0.041 19. BD ( 1) C 7 - H 10 /164. RY*( 5) C 6 0.50 2.23 0.030 19. BD ( 1) C 7 - H 10 /204. RY*( 1) C 8 1.41 1.81 0.045 19. BD ( 1) C 7 - H 10 /208. RY*( 5) C 8 0.73 2.37 0.037 19. BD ( 1) C 7 - H 10 /326. BD*( 1) C 3 - C 8 3.78 1.08 0.057 19. BD ( 1) C 7 - H 10 /329. BD*( 1) C 5 - C 6 4.41 1.09 0.062 19. BD ( 1) C 7 - H 10 /332. BD*( 1) C 6 - C 7 1.15 1.08 0.031 19. BD ( 1) C 7 - H 10 /334. BD*( 1) C 7 - C 8 0.84 1.09 0.027 19. BD ( 1) C 7 - H 10 /337. BD*( 1) C 8 - H 9 0.52 0.95 0.020 20. BD ( 1) C 8 - H 9 / 94. RY*( 1) C 3 1.69 1.84 0.050 20. BD ( 1) C 8 - H 9 / 97. RY*( 4) C 3 0.54 2.40 0.032 20. BD ( 1) C 8 - H 9 /182. RY*( 1) C 7 1.27 1.64 0.041 20. BD ( 1) C 8 - H 9 /324. BD*( 1) C 3 - C 4 4.11 1.08 0.059 20. BD ( 1) C 8 - H 9 /326. BD*( 1) C 3 - C 8 0.69 1.08 0.024 20. BD ( 1) C 8 - H 9 /332. BD*( 1) C 6 - C 7 3.78 1.08 0.057 20. BD ( 1) C 8 - H 9 /334. BD*( 1) C 7 - C 8 0.71 1.09 0.025 20. BD ( 1) C 8 - H 9 /336. BD*( 1) C 7 - H 10 0.51 0.95 0.020 21. BD ( 1) O 14 - H 15 / 50. RY*( 1) C 1 0.54 1.99 0.029 21. BD ( 1) O 14 - H 15 / 72. RY*( 1) C 2 1.98 2.01 0.056 21. BD ( 1) O 14 - H 15 /322. BD*( 1) C 2 - C 3 3.97 1.20 0.062 22. CR ( 1) C 1 / 72. RY*( 1) C 2 2.52 11.28 0.151 22. CR ( 1) C 1 / 73. RY*( 2) C 2 0.89 11.55 0.091 22. CR ( 1) C 1 /308. RY*( 1) H 16 0.51 10.88 0.066 22. CR ( 1) C 1 /322. BD*( 1) C 2 - C 3 1.37 10.47 0.108 22. CR ( 1) C 1 /323. BD*( 1) C 2 - O 14 0.92 10.35 0.088 23. CR ( 1) C 2 / 52. RY*( 3) C 1 1.36 10.97 0.109 23. CR ( 1) C 2 / 94. RY*( 1) C 3 0.97 11.43 0.094 23. CR ( 1) C 2 /318. BD*( 1) C 1 - C 2 1.51 10.73 0.114 23. CR ( 1) C 2 /323. BD*( 1) C 2 - O 14 1.19 10.45 0.100 23. CR ( 1) C 2 /324. BD*( 1) C 3 - C 4 0.60 10.67 0.072 23. CR ( 1) C 2 /326. BD*( 1) C 3 - C 8 0.63 10.67 0.073 24. CR ( 1) C 3 / 73. RY*( 2) C 2 0.81 11.57 0.087 24. CR ( 1) C 3 /117. RY*( 2) C 4 1.31 11.21 0.108 24. CR ( 1) C 3 /205. RY*( 2) C 8 1.07 11.40 0.099 24. CR ( 1) C 3 /318. BD*( 1) C 1 - C 2 0.81 10.67 0.083 24. CR ( 1) C 3 /327. BD*( 1) C 4 - C 5 0.66 10.61 0.075 24. CR ( 1) C 3 /334. BD*( 1) C 7 - C 8 0.66 10.61 0.075 25. CR ( 1) C 4 / 95. RY*( 2) C 3 1.79 11.27 0.127 25. CR ( 1) C 4 /139. RY*( 2) C 5 1.16 11.06 0.101 25. CR ( 1) C 4 /322. BD*( 1) C 2 - C 3 0.78 10.49 0.081 25. CR ( 1) C 4 /326. BD*( 1) C 3 - C 8 0.79 10.59 0.082 25. CR ( 1) C 4 /329. BD*( 1) C 5 - C 6 0.79 10.60 0.082 26. CR ( 1) C 5 /117. RY*( 2) C 4 1.30 11.20 0.108 26. CR ( 1) C 5 /160. RY*( 1) C 6 0.58 11.04 0.071 26. CR ( 1) C 5 /161. RY*( 2) C 6 2.44 10.72 0.144 26. CR ( 1) C 5 /324. BD*( 1) C 3 - C 4 0.80 10.59 0.083 26. CR ( 1) C 5 /332. BD*( 1) C 6 - C 7 0.97 10.59 0.091 26. CR ( 1) C 5 /333. BD*( 1) C 6 -Br 11 1.07 10.12 0.094 27. CR ( 1) C 6 /139. RY*( 2) C 5 1.82 11.12 0.127 27. CR ( 1) C 6 /183. RY*( 2) C 7 1.80 11.12 0.126 27. CR ( 1) C 6 /327. BD*( 1) C 4 - C 5 0.65 10.67 0.075 27. CR ( 1) C 6 /329. BD*( 1) C 5 - C 6 0.64 10.66 0.074 27. CR ( 1) C 6 /332. BD*( 1) C 6 - C 7 0.60 10.66 0.072 27. CR ( 1) C 6 /333. BD*( 1) C 6 -Br 11 2.61 10.19 0.147 27. CR ( 1) C 6 /334. BD*( 1) C 7 - C 8 0.65 10.67 0.075 28. CR ( 1) C 7 /161. RY*( 2) C 6 2.50 10.73 0.146 28. CR ( 1) C 7 /205. RY*( 2) C 8 1.50 11.39 0.117 28. CR ( 1) C 7 /326. BD*( 1) C 3 - C 8 0.82 10.59 0.084 28. CR ( 1) C 7 /329. BD*( 1) C 5 - C 6 0.96 10.60 0.091 28. CR ( 1) C 7 /333. BD*( 1) C 6 -Br 11 1.05 10.12 0.093 29. CR ( 1) C 8 / 94. RY*( 1) C 3 0.91 11.36 0.091 29. CR ( 1) C 8 / 95. RY*( 2) C 3 1.14 11.27 0.101 29. CR ( 1) C 8 /183. RY*( 2) C 7 1.21 11.05 0.103 29. CR ( 1) C 8 /185. RY*( 4) C 7 0.53 11.42 0.070 29. CR ( 1) C 8 /322. BD*( 1) C 2 - C 3 0.80 10.49 0.082 29. CR ( 1) C 8 /324. BD*( 1) C 3 - C 4 0.77 10.59 0.081 29. CR ( 1) C 8 /332. BD*( 1) C 6 - C 7 0.79 10.60 0.082 32. CR ( 3)Br 11 /160. RY*( 1) C 6 1.69 12.56 0.130 32. CR ( 3)Br 11 /329. BD*( 1) C 5 - C 6 0.83 12.11 0.090 32. CR ( 3)Br 11 /332. BD*( 1) C 6 - C 7 0.82 12.10 0.089 44. CR ( 1) O 14 / 72. RY*( 1) C 2 2.10 20.21 0.184 44. CR ( 1) O 14 / 73. RY*( 2) C 2 0.66 20.47 0.104 44. CR ( 1) O 14 /318. BD*( 1) C 1 - C 2 0.53 19.57 0.092 45. LP ( 1)Br 11 /160. RY*( 1) C 6 2.37 2.00 0.061 45. LP ( 1)Br 11 /329. BD*( 1) C 5 - C 6 1.60 1.55 0.045 45. LP ( 1)Br 11 /332. BD*( 1) C 6 - C 7 1.58 1.54 0.044 46. LP ( 2)Br 11 /161. RY*( 2) C 6 0.76 0.98 0.025 46. LP ( 2)Br 11 /329. BD*( 1) C 5 - C 6 3.33 0.86 0.048 46. LP ( 2)Br 11 /332. BD*( 1) C 6 - C 7 3.33 0.85 0.048 47. LP ( 3)Br 11 /162. RY*( 3) C 6 0.62 1.07 0.023 47. LP ( 3)Br 11 /330. BD*( 2) C 5 - C 6 9.78 0.30 0.053 48. LP ( 1) O 14 / 72. RY*( 1) C 2 3.35 1.88 0.071 48. LP ( 1) O 14 /305. RY*( 3) H 15 0.58 1.90 0.030 48. LP ( 1) O 14 /318. BD*( 1) C 1 - C 2 5.77 1.24 0.075 48. LP ( 1) O 14 /322. BD*( 1) C 2 - C 3 0.58 1.07 0.022 49. LP ( 2) O 14 / 76. RY*( 5) C 2 0.51 2.06 0.030 49. LP ( 2) O 14 /304. RY*( 2) H 15 1.00 2.25 0.044 49. LP ( 2) O 14 /319. BD*( 2) C 1 - C 2 30.36 0.37 0.095 319. BD*( 2) C 1 - C 2 / 51. RY*( 2) C 1 1.31 0.50 0.079 325. BD*( 2) C 3 - C 4 /118. RY*( 3) C 4 2.73 0.52 0.079 330. BD*( 2) C 5 - C 6 /140. RY*( 3) C 5 3.08 0.76 0.098 330. BD*( 2) C 5 - C 6 /162. RY*( 3) C 6 1.20 0.77 0.062 330. BD*( 2) C 5 - C 6 /184. RY*( 3) C 7 0.79 0.70 0.048 330. BD*( 2) C 5 - C 6 /325. BD*( 2) C 3 - C 4 208.80 0.02 0.085 330. BD*( 2) C 5 - C 6 /335. BD*( 2) C 7 - C 8 229.92 0.01 0.080 335. BD*( 2) C 7 - C 8 /184. RY*( 3) C 7 0.76 0.69 0.052 335. BD*( 2) C 7 - C 8 /319. BD*( 2) C 1 - C 2 1.13 0.01 0.007 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H7OBr) 1. BD ( 1) C 1 - C 2 1.98667 -0.76221 322(g),95(v),324(v),321(g) 320(g) 2. BD ( 2) C 1 - C 2 1.94626 -0.29057 325(v),281(v),319(g) 3. BD ( 1) C 1 - H 16 1.98126 -0.53152 322(v),72(v),323(v),318(g) 74(v) 4. BD ( 1) C 1 - H 17 1.97656 -0.52937 323(v),73(v),72(v),318(g) 5. BD ( 1) C 2 - C 3 1.96855 -0.66700 318(g),324(g),326(g),320(v) 327(v),334(v),50(v),338(v) 116(v),204(v),282(v) 6. BD ( 1) C 2 - O 14 1.99263 -0.91583 326(v),321(v),318(g),95(v) 72(g) 7. BD ( 1) C 3 - C 4 1.97187 -0.70283 326(g),327(g),139(v),337(v) 331(v),322(g),318(v),72(v) 328(g),204(v),138(v) 8. BD ( 2) C 3 - C 4 1.63127 -0.25980 330(v),335(v),319(v),207(v) 323(v) 9. BD ( 1) C 3 - C 8 1.97162 -0.70490 324(g),334(g),183(v),328(v) 322(g),336(v),323(v),72(v) 337(g),116(v),182(v) 10. BD ( 1) C 4 - C 5 1.96835 -0.70992 333(v),329(g),322(v),324(g) 94(v),161(v),331(g),328(g) 160(v),95(v) 11. BD ( 1) C 4 - H 13 1.97689 -0.52164 326(v),329(v),138(v),94(v) 97(v),324(g),327(g),96(v) 331(v) 12. BD ( 1) C 5 - C 6 1.97950 -0.73927 332(g),327(g),336(v),117(v) 328(v),182(v),331(g),116(v) 183(v) 13. BD ( 2) C 5 - C 6 1.67939 -0.27891 335(v),325(v),184(v),236(v) 118(v) 14. BD ( 1) C 5 - H 12 1.97736 -0.52900 332(v),324(v),116(v),160(v) 329(g),120(v),327(g),164(v) 328(v) 15. BD ( 1) C 6 - C 7 1.97919 -0.73784 329(g),334(g),331(v),337(v) 138(v),205(v),336(g),204(v) 139(v) 16. BD ( 1) C 6 -Br 11 1.98432 -0.65132 334(v),327(v),182(v),138(v) 17. BD ( 1) C 7 - C 8 1.96857 -0.71380 333(v),332(g),322(v),326(g) 95(v),161(v),336(g),337(g) 94(v),160(v) 18. BD ( 2) C 7 - C 8 1.67521 -0.26691 330(v),325(v),162(v) 19. BD ( 1) C 7 - H 10 1.97740 -0.53059 329(v),326(v),204(v),160(v) 332(g),334(g),208(v),337(v) 164(v) 20. BD ( 1) C 8 - H 9 1.97709 -0.52891 324(v),332(v),94(v),182(v) 334(g),326(g),97(v),336(v) 21. BD ( 1) O 14 - H 15 1.98742 -0.75070 322(v),72(v),50(r) 22. CR ( 1) C 1 1.99908 -10.02458 72(v),322(v),323(v),73(v) 308(v) 23. CR ( 1) C 2 1.99881 -10.11761 318(g),52(v),323(g),94(v) 326(v),324(v) 24. CR ( 1) C 3 1.99892 -10.05207 117(v),205(v),318(v),73(v) 327(v),334(v) 25. CR ( 1) C 4 1.99906 -10.04110 95(v),139(v),326(v),329(v) 322(v) 26. CR ( 1) C 5 1.99894 -10.03977 161(v),117(v),333(v),332(v) 324(v),160(v) 27. CR ( 1) C 6 1.99857 -10.10620 333(g),139(v),183(v),327(v) 334(v),329(g),332(g) 28. CR ( 1) C 7 1.99894 -10.04097 161(v),205(v),333(v),329(v) 326(v) 29. CR ( 1) C 8 1.99907 -10.04468 183(v),95(v),94(v),322(v) 332(v),324(v),185(v) 30. CR ( 1)Br 11 2.00000 -481.31190 31. CR ( 2)Br 11 2.00000 -60.72897 32. CR ( 3)Br 11 1.99977 -11.55176 160(v),329(v),332(v) 33. CR ( 4)Br 11 2.00000 -56.04924 34. CR ( 5)Br 11 1.99985 -6.75926 35. CR ( 6)Br 11 2.00000 -56.04541 36. CR ( 7)Br 11 1.99999 -6.74998 37. CR ( 8)Br 11 2.00000 -56.04552 38. CR ( 9)Br 11 1.99999 -6.75026 39. CR ( 10)Br 11 1.99992 -2.63099 40. CR ( 11)Br 11 1.99994 -2.63124 41. CR ( 12)Br 11 1.99999 -2.62122 42. CR ( 13)Br 11 1.99974 -2.63085 43. CR ( 14)Br 11 1.99989 -2.62460 44. CR ( 1) O 14 1.99975 -18.95245 72(v),73(v),318(v) 45. LP ( 1)Br 11 1.99343 -0.99230 160(v),329(v),332(v) 46. LP ( 2)Br 11 1.97636 -0.29998 332(v),329(v),161(v) 47. LP ( 3)Br 11 1.93532 -0.29881 330(v),162(v) 48. LP ( 1) O 14 1.97909 -0.62210 318(v),72(v),322(v),305(v) 49. LP ( 2) O 14 1.88152 -0.33680 319(v),304(v),76(v) 50. RY*( 1) C 1 0.00306 1.24391 51. RY*( 2) C 1 0.00082 0.53436 52. RY*( 3) C 1 0.00068 0.85124 53. RY*( 4) C 1 0.00040 0.69980 54. RY*( 5) C 1 0.00028 2.21989 55. RY*( 6) C 1 0.00018 1.34213 56. RY*( 7) C 1 0.00008 2.20012 57. RY*( 8) C 1 0.00006 2.62084 58. RY*( 9) C 1 0.00004 2.00286 59. RY*( 10) C 1 0.00001 2.30174 60. RY*( 11) C 1 0.00001 1.04402 61. RY*( 12) C 1 0.00000 2.35115 62. RY*( 13) C 1 0.00000 2.00950 63. RY*( 14) C 1 0.00000 2.86346 64. RY*( 15) C 1 0.00000 18.84215 65. RY*( 16) C 1 0.00000 3.29501 66. RY*( 17) C 1 0.00000 1.28453 67. RY*( 18) C 1 0.00000 3.04550 68. RY*( 19) C 1 0.00000 2.54206 69. RY*( 20) C 1 0.00001 2.26400 70. RY*( 21) C 1 0.00000 1.31478 71. RY*( 22) C 1 0.00000 3.28414 72. RY*( 1) C 2 0.00899 1.25724 73. RY*( 2) C 2 0.00248 1.52067 74. RY*( 3) C 2 0.00145 1.75868 75. RY*( 4) C 2 0.00129 2.32117 76. RY*( 5) C 2 0.00107 1.72682 77. RY*( 6) C 2 0.00093 1.85664 78. RY*( 7) C 2 0.00048 2.08625 79. RY*( 8) C 2 0.00029 1.77919 80. RY*( 9) C 2 0.00025 1.72948 81. RY*( 10) C 2 0.00015 2.43097 82. RY*( 11) C 2 0.00009 2.39228 83. RY*( 12) C 2 0.00005 2.72071 84. RY*( 13) C 2 0.00005 6.76867 85. RY*( 14) C 2 0.00002 1.64976 86. RY*( 15) C 2 0.00001 2.41865 87. RY*( 16) C 2 0.00000 2.64483 88. RY*( 17) C 2 0.00000 14.11853 89. RY*( 18) C 2 0.00000 1.15063 90. RY*( 19) C 2 0.00000 2.66077 91. RY*( 20) C 2 0.00001 2.45700 92. RY*( 21) C 2 0.00000 2.40486 93. RY*( 22) C 2 0.00001 3.24455 94. RY*( 1) C 3 0.00666 1.31477 95. RY*( 2) C 3 0.00614 1.22624 96. RY*( 3) C 3 0.00103 1.67215 97. RY*( 4) C 3 0.00096 1.86870 98. RY*( 5) C 3 0.00082 1.35821 99. RY*( 6) C 3 0.00073 2.13802 100. RY*( 7) C 3 0.00052 1.80979 101. RY*( 8) C 3 0.00042 2.80633 102. RY*( 9) C 3 0.00033 1.59873 103. RY*( 10) C 3 0.00018 1.65200 104. RY*( 11) C 3 0.00013 3.66423 105. RY*( 12) C 3 0.00008 2.03814 106. RY*( 13) C 3 0.00006 1.83120 107. RY*( 14) C 3 0.00006 3.35231 108. RY*( 15) C 3 0.00004 2.73228 109. RY*( 16) C 3 0.00002 3.57972 110. RY*( 17) C 3 0.00003 3.68139 111. RY*( 18) C 3 0.00000 0.66336 112. RY*( 19) C 3 0.00000 2.77691 113. RY*( 20) C 3 0.00000 2.81706 114. RY*( 21) C 3 0.00000 16.52371 115. RY*( 22) C 3 0.00000 3.50049 116. RY*( 1) C 4 0.00642 1.25354 117. RY*( 2) C 4 0.00260 1.15939 118. RY*( 3) C 4 0.00116 0.54668 119. RY*( 4) C 4 0.00076 1.87199 120. RY*( 5) C 4 0.00062 1.88443 121. RY*( 6) C 4 0.00043 2.29154 122. RY*( 7) C 4 0.00032 1.79723 123. RY*( 8) C 4 0.00022 1.42454 124. RY*( 9) C 4 0.00016 1.02330 125. RY*( 10) C 4 0.00014 1.93658 126. RY*( 11) C 4 0.00010 2.44940 127. RY*( 12) C 4 0.00004 2.22291 128. RY*( 13) C 4 0.00004 1.88519 129. RY*( 14) C 4 0.00004 2.30710 130. RY*( 15) C 4 0.00001 1.34900 131. RY*( 16) C 4 0.00000 2.08217 132. RY*( 17) C 4 0.00001 3.16772 133. RY*( 18) C 4 0.00000 3.12960 134. RY*( 19) C 4 0.00000 2.79619 135. RY*( 20) C 4 0.00001 3.42773 136. RY*( 21) C 4 0.00001 19.50472 137. RY*( 22) C 4 0.00000 3.16554 138. RY*( 1) C 5 0.00643 1.11738 139. RY*( 2) C 5 0.00286 1.01816 140. RY*( 3) C 5 0.00119 0.76349 141. RY*( 4) C 5 0.00082 1.43789 142. RY*( 5) C 5 0.00063 1.75147 143. RY*( 6) C 5 0.00034 2.10089 144. RY*( 7) C 5 0.00028 2.42479 145. RY*( 8) C 5 0.00017 1.32263 146. RY*( 9) C 5 0.00010 2.21435 147. RY*( 10) C 5 0.00008 1.85493 148. RY*( 11) C 5 0.00005 2.63537 149. RY*( 12) C 5 0.00003 1.92420 150. RY*( 13) C 5 0.00001 2.99592 151. RY*( 14) C 5 0.00001 3.05385 152. RY*( 15) C 5 0.00001 3.08676 153. RY*( 16) C 5 0.00002 0.77868 154. RY*( 17) C 5 0.00000 1.80973 155. RY*( 18) C 5 0.00000 2.63644 156. RY*( 19) C 5 0.00000 2.82138 157. RY*( 20) C 5 0.00000 19.80857 158. RY*( 21) C 5 0.00000 0.87175 159. RY*( 22) C 5 0.00000 3.50672 160. RY*( 1) C 6 0.00712 1.00403 161. RY*( 2) C 6 0.00615 0.68432 162. RY*( 3) C 6 0.00263 0.77261 163. RY*( 4) C 6 0.00081 1.23675 164. RY*( 5) C 6 0.00070 1.70137 165. RY*( 6) C 6 0.00050 2.59918 166. RY*( 7) C 6 0.00043 2.00416 167. RY*( 8) C 6 0.00036 2.26281 168. RY*( 9) C 6 0.00016 1.29415 169. RY*( 10) C 6 0.00011 3.46279 170. RY*( 11) C 6 0.00005 1.53911 171. RY*( 12) C 6 0.00004 3.51073 172. RY*( 13) C 6 0.00004 3.02683 173. RY*( 14) C 6 0.00003 1.91034 174. RY*( 15) C 6 0.00000 0.66466 175. RY*( 16) C 6 0.00000 2.56147 176. RY*( 17) C 6 0.00000 1.87156 177. RY*( 18) C 6 0.00000 2.42633 178. RY*( 19) C 6 0.00000 19.22967 179. RY*( 20) C 6 0.00001 2.75095 180. RY*( 21) C 6 0.00001 2.47240 181. RY*( 22) C 6 0.00000 3.48998 182. RY*( 1) C 7 0.00646 1.11543 183. RY*( 2) C 7 0.00291 1.00980 184. RY*( 3) C 7 0.00108 0.70514 185. RY*( 4) C 7 0.00082 1.37802 186. RY*( 5) C 7 0.00061 1.78888 187. RY*( 6) C 7 0.00039 1.98598 188. RY*( 7) C 7 0.00025 2.59883 189. RY*( 8) C 7 0.00018 1.58939 190. RY*( 9) C 7 0.00009 2.09393 191. RY*( 10) C 7 0.00010 1.71330 192. RY*( 11) C 7 0.00005 2.33472 193. RY*( 12) C 7 0.00001 5.60899 194. RY*( 13) C 7 0.00001 3.79853 195. RY*( 14) C 7 0.00001 0.92040 196. RY*( 15) C 7 0.00001 3.35670 197. RY*( 16) C 7 0.00001 3.45476 198. RY*( 17) C 7 0.00000 1.88412 199. RY*( 18) C 7 0.00000 2.69940 200. RY*( 19) C 7 0.00000 0.81689 201. RY*( 20) C 7 0.00000 2.82572 202. RY*( 21) C 7 0.00000 14.87777 203. RY*( 22) C 7 0.00000 3.34360 204. RY*( 1) C 8 0.00595 1.27881 205. RY*( 2) C 8 0.00209 1.34647 206. RY*( 3) C 8 0.00084 1.58471 207. RY*( 4) C 8 0.00077 0.97549 208. RY*( 5) C 8 0.00055 1.83913 209. RY*( 6) C 8 0.00044 2.27933 210. RY*( 7) C 8 0.00033 1.68990 211. RY*( 8) C 8 0.00023 1.80056 212. RY*( 9) C 8 0.00010 2.46087 213. RY*( 10) C 8 0.00010 1.25645 214. RY*( 11) C 8 0.00009 1.88051 215. RY*( 12) C 8 0.00006 3.12002 216. RY*( 13) C 8 0.00003 1.46401 217. RY*( 14) C 8 0.00004 3.82640 218. RY*( 15) C 8 0.00003 2.33744 219. RY*( 16) C 8 0.00000 2.00099 220. RY*( 17) C 8 0.00000 18.26983 221. RY*( 18) C 8 0.00000 3.12669 222. RY*( 19) C 8 0.00001 1.42279 223. RY*( 20) C 8 0.00001 2.54470 224. RY*( 21) C 8 0.00000 2.79650 225. RY*( 22) C 8 0.00000 3.31912 226. RY*( 1) H 9 0.00076 1.25092 227. RY*( 2) H 9 0.00020 1.91807 228. RY*( 3) H 9 0.00015 2.08129 229. RY*( 4) H 9 0.00007 2.61577 230. RY*( 5) H 9 0.00004 2.63143 231. RY*( 1) H 10 0.00078 1.16808 232. RY*( 2) H 10 0.00022 1.90715 233. RY*( 3) H 10 0.00019 2.14030 234. RY*( 4) H 10 0.00006 2.55063 235. RY*( 5) H 10 0.00003 2.60722 236. RY*( 1)Br 11 0.00321 0.59596 237. RY*( 2)Br 11 0.00136 0.63337 238. RY*( 3)Br 11 0.00071 0.55515 239. RY*( 4)Br 11 0.00023 0.72250 240. RY*( 5)Br 11 0.00012 0.50449 241. RY*( 6)Br 11 0.00012 0.41623 242. RY*( 7)Br 11 0.00005 1.17976 243. RY*( 8)Br 11 0.00002 1.89543 244. RY*( 9)Br 11 0.00001 0.43033 245. RY*( 10)Br 11 0.00000 285.12245 246. RY*( 11)Br 11 0.00000 103.66049 247. RY*( 12)Br 11 0.00000 956.57071 248. RY*( 13)Br 11 0.00000 2.05643 249. RY*( 14)Br 11 0.00000 12.12621 250. RY*( 15)Br 11 0.00000 285.04910 251. RY*( 16)Br 11 0.00001 0.61569 252. RY*( 17)Br 11 0.00000 14.73919 253. RY*( 18)Br 11 0.00000 1.93581 254. RY*( 19)Br 11 0.00000 12.08427 255. RY*( 20)Br 11 0.00000 285.03956 256. RY*( 21)Br 11 0.00001 0.88415 257. RY*( 22)Br 11 0.00001 1.74535 258. RY*( 23)Br 11 0.00000 6.32744 259. RY*( 24)Br 11 0.00000 0.62828 260. RY*( 25)Br 11 0.00000 1.73789 261. RY*( 26)Br 11 0.00000 6.17353 262. RY*( 27)Br 11 0.00000 11.77023 263. RY*( 28)Br 11 0.00000 1.81270 264. RY*( 29)Br 11 0.00000 6.15961 265. RY*( 30)Br 11 0.00000 0.76769 266. RY*( 31)Br 11 0.00000 1.79056 267. RY*( 32)Br 11 0.00000 5.72594 268. RY*( 33)Br 11 0.00001 2.26900 269. RY*( 34)Br 11 0.00000 1.91694 270. RY*( 35)Br 11 0.00000 6.09241 271. RY*( 1) H 12 0.00078 1.16191 272. RY*( 2) H 12 0.00022 1.90473 273. RY*( 3) H 12 0.00019 2.13946 274. RY*( 4) H 12 0.00006 2.54597 275. RY*( 5) H 12 0.00003 2.61930 276. RY*( 1) H 13 0.00076 1.33283 277. RY*( 2) H 13 0.00021 1.94952 278. RY*( 3) H 13 0.00017 2.01471 279. RY*( 4) H 13 0.00006 2.60776 280. RY*( 5) H 13 0.00004 2.61563 281. RY*( 1) O 14 0.00230 0.59554 282. RY*( 2) O 14 0.00209 0.90417 283. RY*( 3) O 14 0.00048 1.11332 284. RY*( 4) O 14 0.00029 1.73217 285. RY*( 5) O 14 0.00018 2.06149 286. RY*( 6) O 14 0.00011 2.11042 287. RY*( 7) O 14 0.00011 1.75944 288. RY*( 8) O 14 0.00002 4.72326 289. RY*( 9) O 14 0.00003 2.01366 290. RY*( 10) O 14 0.00001 1.59070 291. RY*( 11) O 14 0.00001 2.46614 292. RY*( 12) O 14 0.00001 1.42972 293. RY*( 13) O 14 0.00001 1.21910 294. RY*( 14) O 14 0.00000 6.36879 295. RY*( 15) O 14 0.00000 49.51584 296. RY*( 16) O 14 0.00000 6.53398 297. RY*( 17) O 14 0.00000 1.88866 298. RY*( 18) O 14 0.00000 6.65137 299. RY*( 19) O 14 0.00000 4.77306 300. RY*( 20) O 14 0.00000 6.15828 301. RY*( 21) O 14 0.00000 4.93249 302. RY*( 22) O 14 0.00000 6.60245 303. RY*( 1) H 15 0.00082 1.77654 304. RY*( 2) H 15 0.00075 1.91763 305. RY*( 3) H 15 0.00048 1.27953 306. RY*( 4) H 15 0.00026 2.15537 307. RY*( 5) H 15 0.00001 2.57201 308. RY*( 1) H 16 0.00120 0.85124 309. RY*( 2) H 16 0.00031 1.84853 310. RY*( 3) H 16 0.00013 2.08926 311. RY*( 4) H 16 0.00005 2.39682 312. RY*( 5) H 16 0.00002 2.65977 313. RY*( 1) H 17 0.00068 0.79132 314. RY*( 2) H 17 0.00028 1.84034 315. RY*( 3) H 17 0.00012 2.08530 316. RY*( 4) H 17 0.00009 2.35600 317. RY*( 5) H 17 0.00003 2.79081 318. BD*( 1) C 1 - C 2 0.01735 0.61385 319. BD*( 2) C 1 - C 2 0.16933 0.02945 325(v),51(g) 320. BD*( 1) C 1 - H 16 0.00617 0.41535 321. BD*( 1) C 1 - H 17 0.00664 0.42955 322. BD*( 1) C 2 - C 3 0.03796 0.45020 323. BD*( 1) C 2 - O 14 0.02998 0.32888 324. BD*( 1) C 3 - C 4 0.02221 0.54943 325. BD*( 2) C 3 - C 4 0.36408 0.02215 335(v),319(v),330(v),118(g) 326. BD*( 1) C 3 - C 8 0.02204 0.55063 327. BD*( 1) C 4 - C 5 0.01655 0.56021 328. BD*( 1) C 4 - H 13 0.01317 0.43418 329. BD*( 1) C 5 - C 6 0.02661 0.55600 330. BD*( 2) C 5 - C 6 0.38481 0.00585 335(v),325(v),140(g),162(g) 184(v) 331. BD*( 1) C 5 - H 12 0.01458 0.42013 332. BD*( 1) C 6 - C 7 0.02672 0.55120 333. BD*( 1) C 6 -Br 11 0.03646 0.07910 334. BD*( 1) C 7 - C 8 0.01643 0.56156 335. BD*( 2) C 7 - C 8 0.30613 0.01805 325(v),330(v),184(g),319(r) 336. BD*( 1) C 7 - H 10 0.01436 0.41867 337. BD*( 1) C 8 - H 9 0.01378 0.42188 338. BD*( 1) O 14 - H 15 0.00793 0.38954 ------------------------------- Total Lewis 96.31332 ( 98.2789%) Valence non-Lewis 1.55331 ( 1.5850%) Rydberg non-Lewis 0.13337 ( 0.1361%) ------------------------------- Total unit 1 98.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ESSELMAN\17-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C8H7OBr 4'-bromoacetophenone enol 1\\0,1\C\C,1,1.336894926\C,2,1.477363297,1, 125.5346665\C,3,1.398611757,2,120.2494328,1,-159.8101487,0\C,4,1.38984 5257,3,121.0825049,2,178.8742565,0\C,5,1.386181042,4,119.2895685,3,0.3 3520547,0\C,6,1.389073933,5,120.9238489,4,0.34024874,0\C,7,1.386909938 ,6,119.2575713,5,-0.31279593,0\H,8,1.082223954,7,118.7608531,6,178.390 7191,0\H,7,1.081553498,6,120.4185916,5,179.0105038,0\Br,6,1.916927928, 5,119.6267673,4,179.8547559,0\H,5,1.081622948,4,120.2659895,3,-179.690 902,0\H,4,1.081048496,3,119.4355526,8,179.2839562,0\O,2,1.372396793,3, 111.866603,4,19.2350674,0\H,14,0.964276384,2,109.1255394,3,-174.805789 5,0\H,1,1.083441479,2,121.3049658,3,-179.2174062,0\H,1,1.078603371,2,1 21.4589406,3,1.89801856,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-2958 .5291195\RMSD=2.239e-09\Dipole=-0.7182915,-0.0455305,-0.7011158\Quadru pole=3.6139321,-5.3824869,1.7685548,1.7636524,2.1784911,-1.5371561\PG= C01 [X(C8H7Br1O1)]\\@ The archive entry for this job was punched. IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 6 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 14.4 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 17 06:59:11 2025.