Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146443/Gau-2720490.inp" -scrdir="/scratch/webmo-1704971/146443/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2720491. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Aug-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------- C9H12 isopropylbenzene Cs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 12 A18 13 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53752 B2 1.09203 B3 1.09307 B4 1.09321 B5 1.53752 B6 1.09203 B7 1.09321 B8 1.09307 B9 1.52032 B10 1.39837 B11 1.38998 B12 1.39201 B13 1.3897 B14 1.3957 B15 1.08509 B16 1.08393 B17 1.08353 B18 1.08399 B19 1.08434 B20 1.09506 A1 111.22469 A2 111.30114 A3 110.59647 A4 111.05309 A5 111.22469 A6 110.59647 A7 111.30114 A8 111.98748 A9 121.49521 A10 121.07622 A11 120.2644 A12 119.35793 A13 117.94664 A14 119.25542 A15 119.78377 A16 120.28846 A17 119.99908 A18 119.07799 A19 107.3745 D1 120.15622 D2 -120.21383 D3 177.91812 D4 -177.91812 D5 -57.70428 D6 61.92566 D7 -56.06133 D8 -62.75451 D9 180. D10 0. D11 0. D12 0. D13 180. D14 180. D15 180. D16 180. D17 180. D18 60.80728 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 1.537520 3 1 0 1.017954 0.000000 1.932863 4 1 0 -0.511602 0.880567 1.934601 5 1 0 -0.514971 -0.884317 1.922094 6 6 0 -1.433940 -0.052126 -0.552328 7 1 0 -1.436107 -0.089209 -1.643725 8 1 0 -1.957465 -0.936754 -0.180220 9 1 0 -2.008971 0.826136 -0.247689 10 6 0 0.787067 1.169573 -0.569215 11 6 0 0.399895 2.492981 -0.336568 12 6 0 1.125992 3.555767 -0.861284 13 6 0 2.259640 3.317697 -1.633194 14 6 0 2.657545 2.008049 -1.873549 15 6 0 1.925883 0.947994 -1.345082 16 1 0 2.245489 -0.070670 -1.538970 17 1 0 3.538345 1.808443 -2.472928 18 1 0 2.825941 4.145873 -2.042416 19 1 0 0.806258 4.573199 -0.667278 20 1 0 -0.480088 2.700507 0.262052 21 1 0 0.509745 -0.912353 -0.327003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537520 0.000000 3 H 2.184535 1.092029 0.000000 4 H 2.186279 1.093073 1.764921 0.000000 5 H 2.177534 1.093210 1.769743 1.764932 0.000000 6 C 1.537520 2.535028 3.491515 2.811661 2.767636 7 H 2.184535 3.491515 4.338474 3.820941 3.767725 8 H 2.177534 2.767636 3.767725 3.140962 2.550150 9 H 2.186279 2.811661 3.820941 2.647162 3.140962 10 C 1.520323 2.534898 2.771571 2.835341 3.481435 11 C 2.547184 3.144372 3.427429 2.930684 4.164694 12 C 3.827943 4.434591 4.523540 4.201830 5.491292 13 C 4.333637 5.115322 5.026497 5.133083 6.164046 14 C 3.821648 4.767620 4.605355 5.081015 5.730405 15 C 2.533172 3.594038 3.530998 4.086832 4.470969 16 H 2.723168 3.809463 3.683132 4.535647 4.501235 17 H 4.680355 5.645710 5.388305 6.057172 6.557175 18 H 5.417164 6.163615 6.021622 6.133358 7.223700 19 H 4.691425 5.140558 5.264951 4.705535 6.183444 20 H 2.755339 3.024903 3.511193 2.471961 3.950685 21 H 1.095061 2.137446 2.489510 3.061465 2.471693 6 7 8 9 10 6 C 0.000000 7 H 1.092029 0.000000 8 H 1.093210 1.769743 0.000000 9 H 1.093073 1.764921 1.764932 0.000000 10 C 2.534898 2.771571 3.481435 2.835341 0.000000 11 C 3.144372 3.427429 4.164694 2.930684 1.398369 12 C 4.434591 4.523540 5.491292 4.201830 2.427775 13 C 5.115322 5.026497 6.164046 5.133083 2.813354 14 C 4.767620 4.605355 5.730405 5.081015 2.429613 15 C 3.594038 3.530998 4.470969 4.086832 1.395696 16 H 3.809463 3.683132 4.501235 4.535647 2.146072 17 H 5.645710 5.388305 6.557175 6.057172 3.406143 18 H 6.163615 6.021622 7.223700 6.133358 3.896882 19 H 5.140558 5.264951 6.183444 4.705535 3.405092 20 H 3.024903 3.511193 3.950685 2.471961 2.154169 21 H 2.137446 2.489510 2.471693 3.061465 2.114236 11 12 13 14 15 11 C 0.000000 12 C 1.389984 0.000000 13 C 2.412478 1.392006 0.000000 14 C 2.773888 2.401201 1.389704 0.000000 15 C 2.394311 2.770265 2.410373 1.392238 0.000000 16 H 3.379985 3.855331 3.389707 2.145416 1.085088 17 H 3.857783 3.386736 2.148973 1.083930 2.147660 18 H 3.395242 2.152470 1.083529 2.151084 3.394527 19 H 2.145183 1.083992 2.149790 3.385609 3.854231 20 H 1.084335 2.138421 3.388066 3.858112 3.382732 21 H 3.407119 4.541950 4.760420 3.941269 2.550063 16 17 18 19 20 16 H 0.000000 17 H 2.464716 0.000000 18 H 4.285980 2.481217 0.000000 19 H 4.939308 4.285854 2.480470 0.000000 20 H 4.283908 4.942033 4.281295 2.454652 0.000000 21 H 2.278179 4.602189 5.821774 5.504089 3.792033 21 21 H 0.000000 Stoichiometry C9H12 Framework group CS[SG(C7H6),X(C2H6)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662871 1.557886 0.000000 2 6 0 -0.210852 2.301563 1.267514 3 1 0 -0.561811 1.795351 2.169237 4 1 0 0.878964 2.364542 1.323581 5 1 0 -0.602869 3.322040 1.275075 6 6 0 -0.210852 2.301563 -1.267514 7 1 0 -0.561811 1.795351 -2.169237 8 1 0 -0.602869 3.322040 -1.275075 9 1 0 0.878964 2.364542 -1.323581 10 6 0 -0.210852 0.106314 0.000000 11 6 0 1.144798 -0.236684 -0.000000 12 6 0 1.548349 -1.566798 -0.000000 13 6 0 0.601529 -2.587196 -0.000000 14 6 0 -0.749777 -2.262774 0.000000 15 6 0 -1.147382 -0.928519 0.000000 16 1 0 -2.205127 -0.686460 0.000000 17 1 0 -1.497582 -3.047435 0.000000 18 1 0 0.915672 -3.624186 -0.000000 19 1 0 2.605155 -1.808042 -0.000000 20 1 0 1.898645 0.542737 -0.000000 21 1 0 -1.757882 1.547387 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3620371 1.0767289 0.9909744 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+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 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 **** 8 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 **** 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 315 basis functions, 474 primitive gaussians, 333 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5243886390 Hartrees. NAtoms= 21 NActive= 21 NUniq= 17 SFac= 1.53D+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= 315 RedAO= T EigKep= 2.42D-06 NBF= 208 107 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 208 107 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -350.295085414 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (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 -- -10.18106 -10.17874 -10.17303 -10.17265 -10.17087 Alpha occ. eigenvalues -- -10.17068 -10.17045 -10.16002 -10.16001 -0.86271 Alpha occ. eigenvalues -- -0.80474 -0.74777 -0.73348 -0.68758 -0.62378 Alpha occ. eigenvalues -- -0.60691 -0.56654 -0.51458 -0.47373 -0.45720 Alpha occ. eigenvalues -- -0.43812 -0.43191 -0.42019 -0.41811 -0.39063 Alpha occ. eigenvalues -- -0.38132 -0.36510 -0.35316 -0.34411 -0.32995 Alpha occ. eigenvalues -- -0.32761 -0.25608 -0.24779 Alpha virt. eigenvalues -- -0.01461 -0.01146 -0.00023 0.01398 0.01710 Alpha virt. eigenvalues -- 0.02871 0.03778 0.03893 0.04711 0.05944 Alpha virt. eigenvalues -- 0.06260 0.06684 0.06920 0.07176 0.09361 Alpha virt. eigenvalues -- 0.09811 0.10118 0.10522 0.10528 0.10971 Alpha virt. eigenvalues -- 0.12547 0.12745 0.14567 0.14581 0.15294 Alpha virt. eigenvalues -- 0.15343 0.16007 0.16177 0.17303 0.17585 Alpha virt. eigenvalues -- 0.17919 0.19552 0.20073 0.20105 0.20699 Alpha virt. eigenvalues -- 0.21004 0.21516 0.21895 0.22208 0.22578 Alpha virt. eigenvalues -- 0.23049 0.23172 0.23853 0.24644 0.24961 Alpha virt. eigenvalues -- 0.25396 0.25744 0.26941 0.27524 0.28240 Alpha virt. eigenvalues -- 0.29799 0.29820 0.30821 0.32507 0.33341 Alpha virt. eigenvalues -- 0.34916 0.35506 0.39620 0.40399 0.42054 Alpha virt. eigenvalues -- 0.42883 0.45740 0.48395 0.48620 0.49032 Alpha virt. eigenvalues -- 0.50678 0.51112 0.51416 0.52200 0.52642 Alpha virt. eigenvalues -- 0.54017 0.54041 0.54467 0.56729 0.58133 Alpha virt. eigenvalues -- 0.58486 0.58736 0.61783 0.62247 0.62548 Alpha virt. eigenvalues -- 0.62646 0.63433 0.64497 0.64920 0.65068 Alpha virt. eigenvalues -- 0.65889 0.67134 0.67515 0.68481 0.68801 Alpha virt. eigenvalues -- 0.69323 0.70211 0.72545 0.72769 0.74923 Alpha virt. eigenvalues -- 0.75655 0.76847 0.78283 0.78299 0.80260 Alpha virt. eigenvalues -- 0.80955 0.81237 0.82255 0.82704 0.83556 Alpha virt. eigenvalues -- 0.84950 0.85642 0.86261 0.88382 0.89917 Alpha virt. eigenvalues -- 0.91361 0.93548 0.95075 1.02050 1.02644 Alpha virt. eigenvalues -- 1.03069 1.06397 1.07116 1.09356 1.11071 Alpha virt. eigenvalues -- 1.15546 1.16453 1.17832 1.18818 1.20744 Alpha virt. eigenvalues -- 1.23506 1.24171 1.24436 1.26798 1.28558 Alpha virt. eigenvalues -- 1.30283 1.31298 1.31974 1.33203 1.33346 Alpha virt. eigenvalues -- 1.35002 1.37859 1.38329 1.39342 1.42231 Alpha virt. eigenvalues -- 1.45720 1.46946 1.48892 1.49007 1.50346 Alpha virt. eigenvalues -- 1.52966 1.54656 1.58181 1.58932 1.63426 Alpha virt. eigenvalues -- 1.63577 1.64058 1.69026 1.73109 1.77361 Alpha virt. eigenvalues -- 1.78603 1.81470 1.81523 1.86897 1.87216 Alpha virt. eigenvalues -- 1.90804 1.93181 1.94321 2.00861 2.04756 Alpha virt. eigenvalues -- 2.07424 2.07719 2.18392 2.19752 2.19916 Alpha virt. eigenvalues -- 2.23575 2.24016 2.29434 2.29718 2.32370 Alpha virt. eigenvalues -- 2.34010 2.34610 2.35657 2.38475 2.40434 Alpha virt. eigenvalues -- 2.41482 2.47535 2.51838 2.55544 2.59525 Alpha virt. eigenvalues -- 2.64395 2.65957 2.66868 2.67028 2.70190 Alpha virt. eigenvalues -- 2.73151 2.73648 2.75702 2.77119 2.77570 Alpha virt. eigenvalues -- 2.79502 2.81267 2.84824 2.85071 2.87256 Alpha virt. eigenvalues -- 2.89393 2.89845 2.92084 2.94190 2.99348 Alpha virt. eigenvalues -- 3.02239 3.06070 3.08348 3.12143 3.14492 Alpha virt. eigenvalues -- 3.14896 3.19270 3.20006 3.22968 3.24313 Alpha virt. eigenvalues -- 3.25578 3.27665 3.29553 3.29980 3.31330 Alpha virt. eigenvalues -- 3.32513 3.33332 3.37085 3.39065 3.40192 Alpha virt. eigenvalues -- 3.41205 3.45975 3.47248 3.49581 3.50164 Alpha virt. eigenvalues -- 3.53009 3.53447 3.55995 3.56605 3.57856 Alpha virt. eigenvalues -- 3.59510 3.59811 3.60032 3.62847 3.63820 Alpha virt. eigenvalues -- 3.66376 3.68058 3.69040 3.69561 3.74239 Alpha virt. eigenvalues -- 3.75544 3.75652 3.77513 3.80651 3.82599 Alpha virt. eigenvalues -- 3.85799 3.88289 3.89154 3.93758 3.95417 Alpha virt. eigenvalues -- 3.95823 3.97735 4.04731 4.10026 4.13597 Alpha virt. eigenvalues -- 4.21574 4.24045 4.26183 4.30041 4.32268 Alpha virt. eigenvalues -- 4.46287 4.49711 4.55058 4.59005 4.67480 Alpha virt. eigenvalues -- 4.83633 4.89657 5.30400 23.66399 23.88071 Alpha virt. eigenvalues -- 24.00971 24.02800 24.03872 24.05620 24.10869 Alpha virt. eigenvalues -- 24.12635 24.18100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18106 -10.17874 -10.17303 -10.17265 -10.17087 1 1 C 1S 0.56218 -0.03101 0.00031 0.00020 -0.00024 2 2S 0.46234 -0.02562 0.00030 0.00019 -0.00022 3 2PX 0.00028 0.00007 0.00013 -0.00013 -0.00005 4 2PY 0.00020 -0.00024 0.00003 -0.00006 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.02183 -0.00044 -0.00053 -0.00005 0.00042 7 3PX -0.00105 0.00020 -0.00059 0.00062 0.00030 8 3PY -0.00239 -0.00100 -0.00024 0.00024 -0.00030 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.01746 0.01679 0.00644 0.00030 -0.00079 11 4PX -0.00555 0.00248 0.00141 -0.00137 0.00069 12 4PY 0.00276 -0.00340 -0.00147 -0.00414 0.00099 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.02768 0.02813 0.06109 0.03155 0.00265 15 5PX -0.00261 0.00179 0.00763 0.00070 0.00020 16 5PY 0.00203 -0.00072 -0.00358 -0.00685 -0.00094 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00028 -0.00016 0.00006 0.00009 -0.00008 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 -0.00002 -0.00019 0.00004 0.00004 -0.00002 22 6D-2 -0.00010 -0.00016 0.00005 -0.00000 0.00001 23 7D 0 -0.00112 0.00065 -0.00024 -0.00062 0.00051 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00132 0.00084 -0.00093 0.00045 -0.00013 27 7D-2 -0.00043 0.00067 0.00053 -0.00111 -0.00023 28 2 C 1S 0.00291 -0.00030 0.00001 0.00002 -0.00005 29 2S 0.00235 -0.00021 0.00000 0.00001 -0.00003 30 2PX -0.00011 0.00006 -0.00001 0.00004 -0.00001 31 2PY -0.00017 -0.00015 -0.00002 -0.00000 -0.00002 32 2PZ -0.00030 -0.00001 -0.00005 0.00001 0.00001 33 3S 0.00049 -0.00035 0.00022 -0.00003 -0.00020 34 3PX 0.00004 -0.00034 0.00014 -0.00021 0.00010 35 3PY 0.00030 0.00109 0.00001 -0.00001 0.00015 36 3PZ 0.00050 0.00026 0.00018 -0.00011 0.00004 37 4S 0.00574 -0.00250 -0.00264 0.00243 0.00033 38 4PX 0.00047 -0.00027 0.00029 0.00011 -0.00004 39 4PY -0.00099 0.00130 0.00041 -0.00051 -0.00080 40 4PZ -0.00076 0.00136 0.00094 -0.00145 -0.00007 41 5S 0.00672 -0.00865 -0.00985 -0.00034 0.00149 42 5PX -0.00016 0.00060 0.00041 0.00008 0.00013 43 5PY -0.00109 0.00130 0.00099 0.00022 -0.00039 44 5PZ -0.00100 0.00183 0.00213 0.00007 -0.00028 45 6D 0 -0.00000 0.00002 0.00002 -0.00001 -0.00000 46 6D+1 0.00006 -0.00004 -0.00002 -0.00000 -0.00000 47 6D-1 -0.00004 -0.00006 0.00004 -0.00001 -0.00003 48 6D+2 0.00002 0.00010 -0.00002 0.00002 0.00003 49 6D-2 -0.00001 0.00005 0.00001 0.00004 -0.00002 50 7D 0 -0.00037 -0.00058 -0.00026 0.00027 0.00005 51 7D+1 -0.00097 0.00033 0.00005 0.00002 -0.00007 52 7D-1 -0.00074 -0.00005 -0.00013 -0.00000 0.00007 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4PY 0.01660 297 4PZ 0.00636 298 19 H 1S 0.28111 299 2S 0.52761 300 3S 0.08215 301 4PX 0.01707 302 4PY 0.00413 303 4PZ 0.00623 304 20 H 1S 0.28141 305 2S 0.52447 306 3S 0.08545 307 4PX 0.01040 308 4PY 0.01087 309 4PZ 0.00627 310 21 H 1S 0.28394 311 2S 0.52585 312 3S 0.11060 313 4PX 0.01604 314 4PY 0.00476 315 4PZ 0.00457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.321707 0.252974 -0.020319 -0.016264 -0.042412 0.252974 2 C 0.252974 5.273514 0.397074 0.432898 0.393512 -0.236683 3 H -0.020319 0.397074 0.560010 -0.030829 -0.027139 0.017244 4 H -0.016264 0.432898 -0.030829 0.566184 -0.032734 -0.011029 5 H -0.042412 0.393512 -0.027139 -0.032734 0.576382 -0.015404 6 C 0.252974 -0.236683 0.017244 -0.011029 -0.015404 5.273514 7 H -0.020319 0.017244 -0.000411 -0.000251 0.000010 0.397074 8 H -0.042412 -0.015404 0.000010 -0.000201 0.002292 0.393512 9 H -0.016264 -0.011029 -0.000251 0.003048 -0.000201 0.432898 10 C -0.296938 -0.050411 -0.011185 -0.051973 0.035238 -0.050411 11 C 0.127107 0.008857 -0.004110 -0.003915 0.000790 0.008857 12 C -0.088038 0.031113 -0.006906 0.019639 -0.001948 0.031113 13 C 0.022256 0.006336 0.001713 -0.001135 0.000030 0.006336 14 C -0.090390 -0.017920 -0.005330 0.001285 0.002195 -0.017920 15 C 0.046620 0.010857 0.016394 -0.000920 0.002209 0.010857 16 H -0.018711 0.000074 0.000242 0.000060 -0.000103 0.000074 17 H 0.004573 0.000005 0.000004 -0.000001 -0.000001 0.000005 18 H 0.001495 -0.000157 -0.000001 0.000001 0.000000 -0.000157 19 H -0.001362 0.000177 0.000004 0.000031 -0.000002 0.000177 20 H 0.034199 -0.007354 0.000057 0.000062 -0.000312 -0.007354 21 H 0.398207 -0.022003 -0.006671 0.008805 -0.007633 -0.022003 7 8 9 10 11 12 1 C -0.020319 -0.042412 -0.016264 -0.296938 0.127107 -0.088038 2 C 0.017244 -0.015404 -0.011029 -0.050411 0.008857 0.031113 3 H -0.000411 0.000010 -0.000251 -0.011185 -0.004110 -0.006906 4 H -0.000251 -0.000201 0.003048 -0.051973 -0.003915 0.019639 5 H 0.000010 0.002292 -0.000201 0.035238 0.000790 -0.001948 6 C 0.397074 0.393512 0.432898 -0.050411 0.008857 0.031113 7 H 0.560010 -0.027139 -0.030829 -0.011185 -0.004110 -0.006906 8 H -0.027139 0.576382 -0.032734 0.035238 0.000790 -0.001948 9 H -0.030829 -0.032734 0.566184 -0.051973 -0.003915 0.019639 10 C -0.011185 0.035238 -0.051973 5.825707 0.232673 0.226475 11 C -0.004110 0.000790 -0.003915 0.232673 6.015793 0.016668 12 C -0.006906 -0.001948 0.019639 0.226475 0.016668 5.432281 13 C 0.001713 0.000030 -0.001135 -0.408680 0.182390 0.272763 14 C -0.005330 0.002195 0.001285 0.343361 -0.373048 0.314520 15 C 0.016394 0.002209 -0.000920 -0.242824 -0.178017 -0.374668 16 H 0.000242 -0.000103 0.000060 -0.084966 0.003861 -0.003461 17 H 0.000004 -0.000001 -0.000001 0.011943 -0.013469 0.026198 18 H -0.000001 0.000000 0.000001 -0.006564 0.041648 -0.089026 19 H 0.000004 -0.000002 0.000031 0.039096 -0.070985 0.427584 20 H 0.000057 -0.000312 0.000062 -0.043161 0.339031 -0.059878 21 H -0.006671 -0.007633 0.008805 -0.111455 -0.044216 0.005072 13 14 15 16 17 18 1 C 0.022256 -0.090390 0.046620 -0.018711 0.004573 0.001495 2 C 0.006336 -0.017920 0.010857 0.000074 0.000005 -0.000157 3 H 0.001713 -0.005330 0.016394 0.000242 0.000004 -0.000001 4 H -0.001135 0.001285 -0.000920 0.000060 -0.000001 0.000001 5 H 0.000030 0.002195 0.002209 -0.000103 -0.000001 0.000000 6 C 0.006336 -0.017920 0.010857 0.000074 0.000005 -0.000157 7 H 0.001713 -0.005330 0.016394 0.000242 0.000004 -0.000001 8 H 0.000030 0.002195 0.002209 -0.000103 -0.000001 0.000000 9 H -0.001135 0.001285 -0.000920 0.000060 -0.000001 0.000001 10 C -0.408680 0.343361 -0.242824 -0.084966 0.011943 -0.006564 11 C 0.182390 -0.373048 -0.178017 0.003861 -0.013469 0.041648 12 C 0.272763 0.314520 -0.374668 -0.003461 0.026198 -0.089026 13 C 5.125789 0.252174 0.248793 0.026215 -0.066682 0.438086 14 C 0.252174 5.452918 -0.037831 -0.041314 0.414825 -0.077567 15 C 0.248793 -0.037831 6.354431 0.444530 -0.043025 0.027928 16 H 0.026215 -0.041314 0.444530 0.594401 -0.006318 -0.000445 17 H -0.066682 0.414825 -0.043025 -0.006318 0.596192 -0.005754 18 H 0.438086 -0.077567 0.027928 -0.000445 -0.005754 0.596270 19 H -0.079700 0.028758 -0.010412 0.000112 -0.000443 -0.005580 20 H 0.023844 -0.011738 0.070042 -0.000468 0.000111 -0.000473 21 H -0.002996 0.026986 0.052819 0.008348 -0.000110 -0.000005 19 20 21 1 C -0.001362 0.034199 0.398207 2 C 0.000177 -0.007354 -0.022003 3 H 0.000004 0.000057 -0.006671 4 H 0.000031 0.000062 0.008805 5 H -0.000002 -0.000312 -0.007633 6 C 0.000177 -0.007354 -0.022003 7 H 0.000004 0.000057 -0.006671 8 H -0.000002 -0.000312 -0.007633 9 H 0.000031 0.000062 0.008805 10 C 0.039096 -0.043161 -0.111455 11 C -0.070985 0.339031 -0.044216 12 C 0.427584 -0.059878 0.005072 13 C -0.079700 0.023844 -0.002996 14 C 0.028758 -0.011738 0.026986 15 C -0.010412 0.070042 0.052819 16 H 0.000112 -0.000468 0.008348 17 H -0.000443 0.000111 -0.000110 18 H -0.005580 -0.000473 -0.000005 19 H 0.596948 -0.006168 0.000030 20 H -0.006168 0.588762 -0.000142 21 H 0.000030 -0.000142 0.668228 Mulliken charges: 1 1 C 0.191316 2 C -0.463674 3 H 0.120402 4 H 0.117239 5 H 0.115230 6 C -0.463674 7 H 0.120402 8 H 0.115230 9 H 0.117239 10 C 0.671996 11 C -0.282680 12 C -0.190286 13 C -0.048143 14 C -0.162116 15 C -0.415466 16 H 0.077668 17 H 0.081945 18 H 0.080301 19 H 0.081703 20 H 0.081132 21 H 0.054237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.245553 2 C -0.110803 6 C -0.110803 10 C 0.671996 11 C -0.201549 12 C -0.108584 13 C 0.032158 14 C -0.080170 15 C -0.337798 Electronic spatial extent (au): = 1325.8051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1380 Y= 0.3596 Z= -0.0000 Tot= 0.3851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5084 YY= -53.0393 ZZ= -60.1308 XY= -0.2646 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7178 YY= 2.1868 ZZ= -4.9046 XY= -0.2646 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0017 YYY= -10.3492 ZZZ= 0.0000 XYY= -0.9809 XXY= -2.8760 XXZ= 0.0000 XZZ= -1.8871 YZZ= 4.9742 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.2142 YYYY= -1205.5940 ZZZZ= -251.0383 XXXY= 65.6323 XXXZ= -0.0000 YYYX= 57.1180 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -258.6170 XXZZ= -111.1901 YYZZ= -272.4752 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 22.9764 N-N= 4.225243886390D+02 E-N=-1.656567210925D+03 KE= 3.486587999732D+02 Symmetry A' KE= 3.009042107883D+02 Symmetry A" KE= 4.775458918494D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.181055 15.957399 2 O -10.178743 15.952696 3 O -10.173027 15.951442 4 O -10.172647 15.951181 5 O -10.170871 15.953345 6 O -10.170678 15.952948 7 O -10.170454 15.953033 8 O -10.160015 15.954712 9 O -10.160011 15.954940 10 O -0.862714 1.469332 11 O -0.804742 1.402076 12 O -0.747770 1.603513 13 O -0.733477 1.580600 14 O -0.687579 1.337359 15 O -0.623779 1.427415 16 O -0.606908 1.461368 17 O -0.566541 1.355810 18 O -0.514585 1.039889 19 O -0.473732 1.225032 20 O -0.457200 1.271715 21 O -0.438123 1.188561 22 O -0.431907 1.199791 23 O -0.420192 1.234239 24 O -0.418114 1.039975 25 O -0.390625 1.011373 26 O -0.381315 1.296699 27 O -0.365100 1.006305 28 O -0.353164 1.303114 29 O -0.344110 1.219007 30 O -0.329955 1.313728 31 O -0.327611 1.452238 32 O -0.256078 1.116381 33 O -0.247789 1.192183 34 V -0.014607 1.234011 35 V -0.011455 1.272183 36 V -0.000226 0.317419 37 V 0.013976 0.288099 38 V 0.017103 0.281814 39 V 0.028712 0.277901 40 V 0.037780 0.273076 41 V 0.038926 0.273649 42 V 0.047111 0.273009 43 V 0.059440 0.253741 44 V 0.062602 0.326223 45 V 0.066838 0.285250 46 V 0.069203 0.248944 47 V 0.071762 0.261386 48 V 0.093612 0.333487 49 V 0.098110 0.339155 50 V 0.101182 0.351246 51 V 0.105220 0.329799 52 V 0.105279 0.323873 53 V 0.109707 0.330987 54 V 0.125467 0.384373 55 V 0.127451 0.754096 56 V 0.145673 0.676764 57 V 0.145805 0.552286 58 V 0.152939 0.399758 59 V 0.153433 0.476077 60 V 0.160072 0.366700 61 V 0.161774 0.749005 62 V 0.173030 0.505932 63 V 0.175847 0.598326 64 V 0.179193 0.624169 65 V 0.195516 0.453443 66 V 0.200727 0.760777 67 V 0.201046 0.765012 68 V 0.206992 0.817928 69 V 0.210041 0.754964 70 V 0.215163 0.645307 71 V 0.218948 0.766253 72 V 0.222084 0.803277 73 V 0.225777 0.799941 74 V 0.230490 0.667881 75 V 0.231717 0.617399 76 V 0.238525 0.557244 77 V 0.246435 0.843812 78 V 0.249607 0.913711 79 V 0.253962 0.726861 80 V 0.257439 0.715481 81 V 0.269412 1.229945 82 V 0.275236 0.974557 83 V 0.282398 0.887066 84 V 0.297993 0.842241 85 V 0.298204 0.787671 86 V 0.308206 0.754010 87 V 0.325069 1.312029 88 V 0.333407 1.232216 89 V 0.349163 1.544381 90 V 0.355062 1.391561 91 V 0.396199 0.882453 92 V 0.403994 1.251349 93 V 0.420538 1.075106 94 V 0.428831 1.054088 95 V 0.457401 0.963276 96 V 0.483953 1.006433 97 V 0.486201 1.210169 98 V 0.490316 1.267459 99 V 0.506783 1.811418 100 V 0.511123 1.380366 101 V 0.514162 1.536778 102 V 0.522002 1.463026 103 V 0.526418 1.468520 104 V 0.540171 1.354575 105 V 0.540406 1.596872 106 V 0.544668 1.463138 107 V 0.567294 1.655605 108 V 0.581331 1.310654 109 V 0.584865 1.457072 110 V 0.587356 1.399362 111 V 0.617834 1.549648 112 V 0.622466 1.736038 113 V 0.625479 1.684962 114 V 0.626463 1.491253 115 V 0.634334 1.502078 116 V 0.644972 1.811369 117 V 0.649205 1.713447 118 V 0.650677 1.648460 119 V 0.658888 1.791545 120 V 0.671339 1.648174 121 V 0.675148 1.418251 122 V 0.684806 1.503309 123 V 0.688006 1.677021 124 V 0.693227 1.532353 125 V 0.702114 1.909571 126 V 0.725448 2.263323 127 V 0.727687 1.794072 128 V 0.749227 1.623503 129 V 0.756545 1.672789 130 V 0.768471 1.831215 131 V 0.782826 1.588277 132 V 0.782992 2.307851 133 V 0.802597 1.919154 134 V 0.809553 1.821486 135 V 0.812370 2.050332 136 V 0.822552 1.535462 137 V 0.827036 1.559117 138 V 0.835558 1.993954 139 V 0.849499 1.696832 140 V 0.856416 1.798530 141 V 0.862605 1.985503 142 V 0.883818 1.526678 143 V 0.899174 1.928637 144 V 0.913608 1.683534 145 V 0.935475 1.526821 146 V 0.950746 1.617177 147 V 1.020500 1.839615 148 V 1.026436 1.701969 149 V 1.030691 1.744866 150 V 1.063970 1.801108 151 V 1.071163 1.774820 152 V 1.093559 1.685204 153 V 1.110708 1.708292 154 V 1.155456 1.919024 155 V 1.164529 1.802464 156 V 1.178320 2.006203 157 V 1.188180 1.834694 158 V 1.207438 1.934318 159 V 1.235058 2.199818 160 V 1.241707 1.977507 161 V 1.244356 2.200132 162 V 1.267980 1.937942 163 V 1.285583 1.925258 164 V 1.302830 2.380379 165 V 1.312985 2.355547 166 V 1.319741 2.227150 167 V 1.332034 2.310015 168 V 1.333455 2.636907 169 V 1.350023 2.204562 170 V 1.378589 2.313702 171 V 1.383290 2.273400 172 V 1.393419 2.549495 173 V 1.422306 2.664863 174 V 1.457199 2.599366 175 V 1.469462 2.341742 176 V 1.488915 2.474556 177 V 1.490065 2.152155 178 V 1.503463 2.351807 179 V 1.529659 2.583364 180 V 1.546561 2.711697 181 V 1.581806 2.558207 182 V 1.589323 2.635343 183 V 1.634260 2.702955 184 V 1.635770 2.684068 185 V 1.640579 2.269424 186 V 1.690262 2.418370 187 V 1.731086 2.811875 188 V 1.773607 3.049211 189 V 1.786032 2.605732 190 V 1.814697 2.775947 191 V 1.815232 2.548605 192 V 1.868968 2.711375 193 V 1.872161 2.595852 194 V 1.908043 2.710676 195 V 1.931807 2.987668 196 V 1.943213 2.678743 197 V 2.008607 2.686938 198 V 2.047561 2.917049 199 V 2.074243 2.945191 200 V 2.077188 2.984988 201 V 2.183919 2.991662 202 V 2.197523 3.608667 203 V 2.199159 3.876610 204 V 2.235749 4.066813 205 V 2.240156 3.871145 206 V 2.294336 3.968684 207 V 2.297177 3.972700 208 V 2.323703 3.755557 209 V 2.340095 3.733457 210 V 2.346096 4.512393 211 V 2.356565 3.173803 212 V 2.384754 3.868625 213 V 2.404344 4.141581 214 V 2.414816 3.580327 215 V 2.475346 3.459343 216 V 2.518380 3.709297 217 V 2.555442 3.695160 218 V 2.595247 3.971350 219 V 2.643954 4.084236 220 V 2.659574 3.901094 221 V 2.668677 6.106077 222 V 2.670280 3.616887 223 V 2.701896 4.057260 224 V 2.731512 4.110705 225 V 2.736476 4.193535 226 V 2.757018 4.171844 227 V 2.771193 4.140710 228 V 2.775699 4.210261 229 V 2.795016 4.147486 230 V 2.812668 5.675514 231 V 2.848241 6.263440 232 V 2.850708 6.241853 233 V 2.872559 4.591462 234 V 2.893925 4.555824 235 V 2.898448 6.149063 236 V 2.920842 4.697055 237 V 2.941904 6.003374 238 V 2.993482 5.183355 239 V 3.022385 5.232738 240 V 3.060699 5.502414 241 V 3.083476 5.304995 242 V 3.121434 5.613741 243 V 3.144920 5.638891 244 V 3.148963 5.052855 245 V 3.192704 5.172685 246 V 3.200065 5.210335 247 V 3.229685 5.809123 248 V 3.243132 5.129131 249 V 3.255784 5.771651 250 V 3.276652 5.897656 251 V 3.295534 5.790829 252 V 3.299798 4.981609 253 V 3.313296 4.983878 254 V 3.325130 5.569242 255 V 3.333317 5.077780 256 V 3.370846 5.825178 257 V 3.390654 6.026363 258 V 3.401921 5.177176 259 V 3.412045 6.315324 260 V 3.459746 6.147849 261 V 3.472481 5.683336 262 V 3.495806 5.337558 263 V 3.501644 5.217388 264 V 3.530091 6.513872 265 V 3.534468 5.301451 266 V 3.559948 6.524831 267 V 3.566049 5.935638 268 V 3.578555 5.385026 269 V 3.595102 5.475175 270 V 3.598114 5.854867 271 V 3.600320 5.441979 272 V 3.628470 5.988909 273 V 3.638197 5.518014 274 V 3.663757 6.091274 275 V 3.680579 5.570605 276 V 3.690398 5.942615 277 V 3.695613 5.416089 278 V 3.742394 6.128983 279 V 3.755442 6.329633 280 V 3.756519 5.448256 281 V 3.775133 6.275602 282 V 3.806512 5.663467 283 V 3.825993 6.185973 284 V 3.857992 5.601772 285 V 3.882888 5.966909 286 V 3.891543 6.087278 287 V 3.937577 6.123984 288 V 3.954174 6.270619 289 V 3.958231 6.222087 290 V 3.977353 5.910564 291 V 4.047310 6.082216 292 V 4.100261 6.063321 293 V 4.135965 6.094951 294 V 4.215743 6.178156 295 V 4.240446 6.152205 296 V 4.261833 6.410139 297 V 4.300408 6.394371 298 V 4.322678 6.515429 299 V 4.462873 6.892000 300 V 4.497115 7.238935 301 V 4.550577 6.858449 302 V 4.590052 7.078147 303 V 4.674801 7.175587 304 V 4.836330 7.673409 305 V 4.896570 7.884483 306 V 5.304005 8.341199 307 V 23.663989 60.273246 308 V 23.880706 60.268480 309 V 24.009713 60.354529 310 V 24.028000 60.383798 311 V 24.038717 60.403208 312 V 24.056195 60.386023 313 V 24.108691 60.444857 314 V 24.126350 60.422955 315 V 24.181004 60.429960 Total kinetic energy from orbitals= 3.486587999732D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C9H12 isopropylbenzene Cs Storage needed: 299334 in NPA, 398313 in NBO ( 104855185 available) GSVD: LWork= 44121 too small for GESVD, short by 64611 words or 64611 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99919 -10.03949 2 C 1 S Val( 2S) 0.96413 -0.20632 3 C 1 S Ryd( 3S) 0.00096 1.14638 4 C 1 S Ryd( 4S) 0.00016 1.31587 5 C 1 S Ryd( 5S) 0.00000 22.90988 6 C 1 px Val( 2p) 1.16169 -0.08749 7 C 1 px Ryd( 3p) 0.00660 0.79092 8 C 1 px Ryd( 4p) 0.00019 1.29805 9 C 1 px Ryd( 5p) 0.00003 2.72379 10 C 1 py Val( 2p) 1.04397 -0.07800 11 C 1 py Ryd( 3p) 0.00192 0.72661 12 C 1 py Ryd( 4p) 0.00034 1.18518 13 C 1 py Ryd( 5p) 0.00007 2.69115 14 C 1 pz Val( 2p) 1.05239 -0.08843 15 C 1 pz Ryd( 3p) 0.00141 0.70005 16 C 1 pz Ryd( 4p) 0.00047 1.18151 17 C 1 pz Ryd( 5p) 0.00005 2.45617 18 C 1 dxy Ryd( 3d) 0.00055 1.93369 19 C 1 dxy Ryd( 4d) 0.00027 2.95909 20 C 1 dxz Ryd( 3d) 0.00044 1.88578 21 C 1 dxz Ryd( 4d) 0.00021 2.82826 22 C 1 dyz Ryd( 3d) 0.00070 1.90033 23 C 1 dyz Ryd( 4d) 0.00017 3.12608 24 C 1 dx2y2 Ryd( 3d) 0.00161 2.00810 25 C 1 dx2y2 Ryd( 4d) 0.00019 3.19633 26 C 1 dz2 Ryd( 3d) 0.00109 1.93741 27 C 1 dz2 Ryd( 4d) 0.00029 3.17278 28 C 2 S Cor( 1S) 1.99934 -10.01720 29 C 2 S Val( 2S) 1.08212 -0.24248 30 C 2 S Ryd( 4S) 0.00043 1.01060 31 C 2 S Ryd( 3S) 0.00013 0.80851 32 C 2 S Ryd( 5S) 0.00000 23.06215 33 C 2 px Val( 2p) 1.18888 -0.08665 34 C 2 px Ryd( 4p) 0.00098 0.55602 35 C 2 px Ryd( 3p) 0.00007 0.26535 36 C 2 px Ryd( 5p) 0.00004 3.20997 37 C 2 py Val( 2p) 1.16912 -0.08528 38 C 2 py Ryd( 4p) 0.00194 0.62035 39 C 2 py Ryd( 3p) 0.00019 0.26084 40 C 2 py Ryd( 5p) 0.00003 3.27030 41 C 2 pz Val( 2p) 1.10902 -0.08371 42 C 2 pz Ryd( 4p) 0.00185 0.55421 43 C 2 pz Ryd( 3p) 0.00034 0.25326 44 C 2 pz Ryd( 5p) 0.00005 3.23438 45 C 2 dxy Ryd( 3d) 0.00064 1.71240 46 C 2 dxy Ryd( 4d) 0.00003 2.86660 47 C 2 dxz Ryd( 3d) 0.00049 1.71332 48 C 2 dxz Ryd( 4d) 0.00009 2.83758 49 C 2 dyz Ryd( 3d) 0.00101 1.82306 50 C 2 dyz Ryd( 4d) 0.00004 3.04013 51 C 2 dx2y2 Ryd( 3d) 0.00146 1.85617 52 C 2 dx2y2 Ryd( 4d) 0.00004 3.08710 53 C 2 dz2 Ryd( 3d) 0.00112 1.85074 54 C 2 dz2 Ryd( 4d) 0.00008 3.06690 55 H 3 S Val( 1S) 0.79539 0.04450 56 H 3 S Ryd( 2S) 0.00047 0.72818 57 H 3 S Ryd( 3S) 0.00011 2.14163 58 H 3 px Ryd( 2p) 0.00012 2.08804 59 H 3 py Ryd( 2p) 0.00013 2.21947 60 H 3 pz Ryd( 2p) 0.00023 2.64167 61 H 4 S Val( 1S) 0.80519 0.03663 62 H 4 S Ryd( 2S) 0.00081 0.80949 63 H 4 S Ryd( 3S) 0.00009 2.06748 64 H 4 px Ryd( 2p) 0.00026 2.81437 65 H 4 py Ryd( 2p) 0.00012 2.02780 66 H 4 pz Ryd( 2p) 0.00013 2.07908 67 H 5 S Val( 1S) 0.80115 0.03790 68 H 5 S Ryd( 2S) 0.00068 0.66870 69 H 5 S Ryd( 3S) 0.00011 2.15902 70 H 5 px Ryd( 2p) 0.00010 2.11049 71 H 5 py Ryd( 2p) 0.00024 2.74413 72 H 5 pz Ryd( 2p) 0.00011 2.09571 73 C 6 S Cor( 1S) 1.99934 -10.01720 74 C 6 S Val( 2S) 1.08212 -0.24248 75 C 6 S Ryd( 4S) 0.00043 1.01060 76 C 6 S Ryd( 3S) 0.00013 0.80851 77 C 6 S Ryd( 5S) 0.00000 23.06215 78 C 6 px Val( 2p) 1.18888 -0.08665 79 C 6 px Ryd( 4p) 0.00098 0.55602 80 C 6 px Ryd( 3p) 0.00007 0.26535 81 C 6 px Ryd( 5p) 0.00004 3.20997 82 C 6 py Val( 2p) 1.16912 -0.08528 83 C 6 py Ryd( 4p) 0.00194 0.62035 84 C 6 py Ryd( 3p) 0.00019 0.26084 85 C 6 py Ryd( 5p) 0.00003 3.27030 86 C 6 pz Val( 2p) 1.10902 -0.08371 87 C 6 pz Ryd( 4p) 0.00185 0.55421 88 C 6 pz Ryd( 3p) 0.00034 0.25326 89 C 6 pz Ryd( 5p) 0.00005 3.23438 90 C 6 dxy Ryd( 3d) 0.00064 1.71240 91 C 6 dxy Ryd( 4d) 0.00003 2.86660 92 C 6 dxz Ryd( 3d) 0.00049 1.71332 93 C 6 dxz Ryd( 4d) 0.00009 2.83758 94 C 6 dyz Ryd( 3d) 0.00101 1.82306 95 C 6 dyz Ryd( 4d) 0.00004 3.04013 96 C 6 dx2y2 Ryd( 3d) 0.00146 1.85617 97 C 6 dx2y2 Ryd( 4d) 0.00004 3.08710 98 C 6 dz2 Ryd( 3d) 0.00112 1.85074 99 C 6 dz2 Ryd( 4d) 0.00008 3.06690 100 H 7 S Val( 1S) 0.79539 0.04450 101 H 7 S Ryd( 2S) 0.00047 0.72818 102 H 7 S Ryd( 3S) 0.00011 2.14163 103 H 7 px Ryd( 2p) 0.00012 2.08804 104 H 7 py Ryd( 2p) 0.00013 2.21947 105 H 7 pz Ryd( 2p) 0.00023 2.64167 106 H 8 S Val( 1S) 0.80115 0.03790 107 H 8 S Ryd( 2S) 0.00068 0.66870 108 H 8 S Ryd( 3S) 0.00011 2.15902 109 H 8 px Ryd( 2p) 0.00010 2.11049 110 H 8 py Ryd( 2p) 0.00024 2.74413 111 H 8 pz Ryd( 2p) 0.00011 2.09571 112 H 9 S Val( 1S) 0.80519 0.03663 113 H 9 S Ryd( 2S) 0.00081 0.80949 114 H 9 S Ryd( 3S) 0.00009 2.06748 115 H 9 px Ryd( 2p) 0.00026 2.81437 116 H 9 py Ryd( 2p) 0.00012 2.02780 117 H 9 pz Ryd( 2p) 0.00013 2.07908 118 C 10 S Cor( 1S) 1.99899 -10.02876 119 C 10 S Val( 2S) 0.88193 -0.12910 120 C 10 S Ryd( 3S) 0.00150 1.01874 121 C 10 S Ryd( 4S) 0.00015 1.88411 122 C 10 S Ryd( 5S) 0.00001 21.17621 123 C 10 px Val( 2p) 1.07814 -0.05083 124 C 10 px Ryd( 4p) 0.00397 1.01709 125 C 10 px Ryd( 3p) 0.00019 0.73591 126 C 10 px Ryd( 5p) 0.00018 3.54354 127 C 10 py Val( 2p) 1.05818 -0.04683 128 C 10 py Ryd( 4p) 0.00754 1.20907 129 C 10 py Ryd( 3p) 0.00023 0.79201 130 C 10 py Ryd( 5p) 0.00009 3.54946 131 C 10 pz Val( 2p) 0.98089 -0.09583 132 C 10 pz Ryd( 3p) 0.00339 0.62073 133 C 10 pz Ryd( 4p) 0.00037 0.62204 134 C 10 pz Ryd( 5p) 0.00003 2.74655 135 C 10 dxy Ryd( 3d) 0.00076 2.08914 136 C 10 dxy Ryd( 4d) 0.00084 3.75001 137 C 10 dxz Ryd( 3d) 0.00011 1.22971 138 C 10 dxz Ryd( 4d) 0.00033 3.40284 139 C 10 dyz Ryd( 3d) 0.00035 1.25484 140 C 10 dyz Ryd( 4d) 0.00022 3.52740 141 C 10 dx2y2 Ryd( 3d) 0.00073 2.06833 142 C 10 dx2y2 Ryd( 4d) 0.00081 3.69832 143 C 10 dz2 Ryd( 3d) 0.00106 1.73309 144 C 10 dz2 Ryd( 4d) 0.00005 3.56639 145 C 11 S Cor( 1S) 1.99903 -10.02035 146 C 11 S Val( 2S) 0.93705 -0.15126 147 C 11 S Ryd( 4S) 0.00126 1.14413 148 C 11 S Ryd( 3S) 0.00012 0.79494 149 C 11 S Ryd( 5S) 0.00002 21.79551 150 C 11 px Val( 2p) 1.12167 -0.04732 151 C 11 px Ryd( 4p) 0.00501 0.91945 152 C 11 px Ryd( 3p) 0.00034 0.53383 153 C 11 px Ryd( 5p) 0.00013 3.47052 154 C 11 py Val( 2p) 1.12420 -0.05197 155 C 11 py Ryd( 4p) 0.00506 1.11941 156 C 11 py Ryd( 3p) 0.00029 0.46067 157 C 11 py Ryd( 5p) 0.00012 3.52470 158 C 11 pz Val( 2p) 1.00607 -0.10550 159 C 11 pz Ryd( 4p) 0.00089 0.55113 160 C 11 pz Ryd( 3p) 0.00036 0.40705 161 C 11 pz Ryd( 5p) 0.00003 2.81071 162 C 11 dxy Ryd( 3d) 0.00074 2.19957 163 C 11 dxy Ryd( 4d) 0.00087 3.67386 164 C 11 dxz Ryd( 3d) 0.00032 1.41787 165 C 11 dxz Ryd( 4d) 0.00006 3.06601 166 C 11 dyz Ryd( 3d) 0.00022 1.38672 167 C 11 dyz Ryd( 4d) 0.00012 3.04298 168 C 11 dx2y2 Ryd( 3d) 0.00080 2.07006 169 C 11 dx2y2 Ryd( 4d) 0.00037 3.59737 170 C 11 dz2 Ryd( 3d) 0.00132 1.80211 171 C 11 dz2 Ryd( 4d) 0.00006 3.32750 172 C 12 S Cor( 1S) 1.99916 -10.02566 173 C 12 S Val( 2S) 0.94811 -0.16099 174 C 12 S Ryd( 3S) 0.00125 1.31220 175 C 12 S Ryd( 4S) 0.00009 1.61236 176 C 12 S Ryd( 5S) 0.00000 20.49000 177 C 12 px Val( 2p) 1.16471 -0.05150 178 C 12 px Ryd( 4p) 0.00710 1.10980 179 C 12 px Ryd( 3p) 0.00025 0.37416 180 C 12 px Ryd( 5p) 0.00007 3.40957 181 C 12 py Val( 2p) 1.06870 -0.04480 182 C 12 py Ryd( 4p) 0.00452 0.81518 183 C 12 py Ryd( 3p) 0.00036 0.57178 184 C 12 py Ryd( 5p) 0.00020 3.40988 185 C 12 pz Val( 2p) 0.99501 -0.10532 186 C 12 pz Ryd( 4p) 0.00122 0.51866 187 C 12 pz Ryd( 3p) 0.00035 0.32233 188 C 12 pz Ryd( 5p) 0.00001 2.76964 189 C 12 dxy Ryd( 3d) 0.00076 2.09673 190 C 12 dxy Ryd( 4d) 0.00048 3.54301 191 C 12 dxz Ryd( 3d) 0.00029 1.35444 192 C 12 dxz Ryd( 4d) 0.00006 2.95139 193 C 12 dyz Ryd( 3d) 0.00021 1.45803 194 C 12 dyz Ryd( 4d) 0.00013 3.05558 195 C 12 dx2y2 Ryd( 3d) 0.00077 2.24014 196 C 12 dx2y2 Ryd( 4d) 0.00080 3.59262 197 C 12 dz2 Ryd( 3d) 0.00134 1.83785 198 C 12 dz2 Ryd( 4d) 0.00009 3.27837 199 C 13 S Cor( 1S) 1.99914 -10.02386 200 C 13 S Val( 2S) 0.94928 -0.16015 201 C 13 S Ryd( 3S) 0.00124 1.05134 202 C 13 S Ryd( 4S) 0.00009 1.58392 203 C 13 S Ryd( 5S) 0.00001 20.93253 204 C 13 px Val( 2p) 1.07309 -0.04695 205 C 13 px Ryd( 4p) 0.00476 0.82015 206 C 13 px Ryd( 3p) 0.00047 0.50098 207 C 13 px Ryd( 5p) 0.00020 3.41124 208 C 13 py Val( 2p) 1.16185 -0.05056 209 C 13 py Ryd( 4p) 0.00652 1.07467 210 C 13 py Ryd( 3p) 0.00029 0.40491 211 C 13 py Ryd( 5p) 0.00007 3.43093 212 C 13 pz Val( 2p) 1.00878 -0.10537 213 C 13 pz Ryd( 4p) 0.00145 0.51098 214 C 13 pz Ryd( 3p) 0.00036 0.31833 215 C 13 pz Ryd( 5p) 0.00002 2.76105 216 C 13 dxy Ryd( 3d) 0.00077 2.16926 217 C 13 dxy Ryd( 4d) 0.00053 3.48532 218 C 13 dxz Ryd( 3d) 0.00018 1.52298 219 C 13 dxz Ryd( 4d) 0.00013 2.96038 220 C 13 dyz Ryd( 3d) 0.00030 1.43687 221 C 13 dyz Ryd( 4d) 0.00006 2.87301 222 C 13 dx2y2 Ryd( 3d) 0.00075 2.25384 223 C 13 dx2y2 Ryd( 4d) 0.00071 3.51644 224 C 13 dz2 Ryd( 3d) 0.00132 1.89630 225 C 13 dz2 Ryd( 4d) 0.00010 3.20099 226 C 14 S Cor( 1S) 1.99915 -10.02511 227 C 14 S Val( 2S) 0.94819 -0.16054 228 C 14 S Ryd( 3S) 0.00125 1.27991 229 C 14 S Ryd( 4S) 0.00010 1.77287 230 C 14 S Ryd( 5S) 0.00000 20.39631 231 C 14 px Val( 2p) 1.11546 -0.04910 232 C 14 px Ryd( 4p) 0.00582 0.96287 233 C 14 px Ryd( 3p) 0.00029 0.45661 234 C 14 px Ryd( 5p) 0.00014 3.42384 235 C 14 py Val( 2p) 1.11805 -0.04685 236 C 14 py Ryd( 4p) 0.00576 0.97335 237 C 14 py Ryd( 3p) 0.00033 0.44081 238 C 14 py Ryd( 5p) 0.00014 3.40915 239 C 14 pz Val( 2p) 0.99534 -0.10528 240 C 14 pz Ryd( 4p) 0.00123 0.51393 241 C 14 pz Ryd( 3p) 0.00037 0.32442 242 C 14 pz Ryd( 5p) 0.00001 2.76856 243 C 14 dxy Ryd( 3d) 0.00073 2.29211 244 C 14 dxy Ryd( 4d) 0.00088 3.58432 245 C 14 dxz Ryd( 3d) 0.00023 1.44299 246 C 14 dxz Ryd( 4d) 0.00010 2.96200 247 C 14 dyz Ryd( 3d) 0.00025 1.44231 248 C 14 dyz Ryd( 4d) 0.00010 2.96638 249 C 14 dx2y2 Ryd( 3d) 0.00078 2.09594 250 C 14 dx2y2 Ryd( 4d) 0.00038 3.50730 251 C 14 dz2 Ryd( 3d) 0.00133 1.86101 252 C 14 dz2 Ryd( 4d) 0.00010 3.24231 253 C 15 S Cor( 1S) 1.99903 -10.02009 254 C 15 S Val( 2S) 0.93875 -0.15236 255 C 15 S Ryd( 4S) 0.00112 1.17963 256 C 15 S Ryd( 3S) 0.00009 0.77003 257 C 15 S Ryd( 5S) 0.00002 21.63509 258 C 15 px Val( 2p) 1.16445 -0.05114 259 C 15 px Ryd( 4p) 0.00651 1.10924 260 C 15 px Ryd( 3p) 0.00023 0.45135 261 C 15 px Ryd( 5p) 0.00008 3.48976 262 C 15 py Val( 2p) 1.07484 -0.04794 263 C 15 py Ryd( 4p) 0.00379 0.91992 264 C 15 py Ryd( 3p) 0.00040 0.52326 265 C 15 py Ryd( 5p) 0.00016 3.46757 266 C 15 pz Val( 2p) 1.00772 -0.10461 267 C 15 pz Ryd( 4p) 0.00109 0.53931 268 C 15 pz Ryd( 3p) 0.00046 0.33432 269 C 15 pz Ryd( 5p) 0.00003 2.82503 270 C 15 dxy Ryd( 3d) 0.00085 2.04040 271 C 15 dxy Ryd( 4d) 0.00051 3.57468 272 C 15 dxz Ryd( 3d) 0.00034 1.36496 273 C 15 dxz Ryd( 4d) 0.00003 2.99562 274 C 15 dyz Ryd( 3d) 0.00022 1.45471 275 C 15 dyz Ryd( 4d) 0.00013 3.10762 276 C 15 dx2y2 Ryd( 3d) 0.00075 2.21775 277 C 15 dx2y2 Ryd( 4d) 0.00070 3.65455 278 C 15 dz2 Ryd( 3d) 0.00132 1.82421 279 C 15 dz2 Ryd( 4d) 0.00005 3.33588 280 H 16 S Val( 1S) 0.79711 0.04948 281 H 16 S Ryd( 2S) 0.00078 1.46348 282 H 16 S Ryd( 3S) 0.00016 1.65660 283 H 16 px Ryd( 2p) 0.00040 2.90304 284 H 16 py Ryd( 2p) 0.00006 2.61206 285 H 16 pz Ryd( 2p) 0.00020 1.95905 286 H 17 S Val( 1S) 0.79492 0.04996 287 H 17 S Ryd( 2S) 0.00055 1.07367 288 H 17 S Ryd( 3S) 0.00015 2.00160 289 H 17 px Ryd( 2p) 0.00023 2.71493 290 H 17 py Ryd( 2p) 0.00024 2.74418 291 H 17 pz Ryd( 2p) 0.00020 1.92283 292 H 18 S Val( 1S) 0.79454 0.05115 293 H 18 S Ryd( 2S) 0.00046 1.05455 294 H 18 S Ryd( 3S) 0.00015 2.00800 295 H 18 px Ryd( 2p) 0.00008 2.58218 296 H 18 py Ryd( 2p) 0.00039 2.86799 297 H 18 pz Ryd( 2p) 0.00021 1.92300 298 H 19 S Val( 1S) 0.79544 0.04947 299 H 19 S Ryd( 2S) 0.00057 1.09612 300 H 19 S Ryd( 3S) 0.00015 2.00046 301 H 19 px Ryd( 2p) 0.00040 2.87515 302 H 19 py Ryd( 2p) 0.00007 2.58514 303 H 19 pz Ryd( 2p) 0.00020 1.92260 304 H 20 S Val( 1S) 0.79686 0.04999 305 H 20 S Ryd( 2S) 0.00078 1.33986 306 H 20 S Ryd( 3S) 0.00014 1.81792 307 H 20 px Ryd( 2p) 0.00024 2.77861 308 H 20 py Ryd( 2p) 0.00023 2.76993 309 H 20 pz Ryd( 2p) 0.00022 1.96357 310 H 21 S Val( 1S) 0.80549 0.03526 311 H 21 S Ryd( 2S) 0.00246 0.43549 312 H 21 S Ryd( 3S) 0.00010 2.39703 313 H 21 px Ryd( 2p) 0.00031 2.94536 314 H 21 py Ryd( 2p) 0.00014 2.37736 315 H 21 pz Ryd( 2p) 0.00014 2.23836 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 10 WARNING: Population inversion found on atom C 2 Population inversion found on atom C 6 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom C 13 Population inversion found on atom C 14 Population inversion found on atom C 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23911 1.99919 4.22218 0.01774 6.23911 C 2 -0.55950 1.99934 4.54914 0.01103 6.55950 H 3 0.20355 0.00000 0.79539 0.00106 0.79645 H 4 0.19340 0.00000 0.80519 0.00141 0.80660 H 5 0.19761 0.00000 0.80115 0.00124 0.80239 C 6 -0.55950 1.99934 4.54914 0.01103 6.55950 H 7 0.20355 0.00000 0.79539 0.00106 0.79645 H 8 0.19761 0.00000 0.80115 0.00124 0.80239 H 9 0.19340 0.00000 0.80519 0.00141 0.80660 C 10 -0.02104 1.99899 3.99915 0.02290 6.02104 C 11 -0.20651 1.99903 4.18899 0.01850 6.20651 C 12 -0.19604 1.99916 4.17653 0.02035 6.19604 C 13 -0.21247 1.99914 4.19301 0.02032 6.21247 C 14 -0.19651 1.99915 4.17704 0.02033 6.19651 C 15 -0.20367 1.99903 4.18576 0.01888 6.20367 H 16 0.20129 0.00000 0.79711 0.00160 0.79871 H 17 0.20370 0.00000 0.79492 0.00137 0.79630 H 18 0.20418 0.00000 0.79454 0.00129 0.79582 H 19 0.20317 0.00000 0.79544 0.00139 0.79683 H 20 0.20153 0.00000 0.79686 0.00161 0.79847 H 21 0.19136 0.00000 0.80549 0.00315 0.80864 ======================================================================= * Total * 0.00000 17.99235 47.82874 0.17891 66.00000 Natural Population -------------------------------------------------------- Core 17.99235 ( 99.9575% of 18) Valence 47.82874 ( 99.6432% of 48) Natural Minimal Basis 65.82109 ( 99.7289% of 66) Natural Rydberg Basis 0.17891 ( 0.2711% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 1.08)2p( 3.47) H 3 1S( 0.80) H 4 1S( 0.81) H 5 1S( 0.80) C 6 [core]2S( 1.08)2p( 3.47) H 7 1S( 0.80) H 8 1S( 0.80) H 9 1S( 0.81) C 10 [core]2S( 0.88)2p( 3.12)4p( 0.01) C 11 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 12 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 13 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 14 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 15 [core]2S( 0.94)2p( 3.25)4p( 0.01) H 16 1S( 0.80) H 17 1S( 0.79) H 18 1S( 0.79) H 19 1S( 0.80) H 20 1S( 0.80) H 21 1S( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 62.59441 3.40559 9 21 0 3 3 3 0.45 2(2) 1.90 62.59441 3.40559 9 21 0 3 3 3 0.45 3(1) 1.80 62.59441 3.40559 9 21 0 3 3 3 0.45 4(2) 1.80 62.59441 3.40559 9 21 0 3 3 3 0.45 5(1) 1.70 62.59441 3.40559 9 21 0 3 3 3 0.45 6(2) 1.70 62.59441 3.40559 9 21 0 3 3 3 0.45 7(1) 1.60 64.57094 1.42906 9 24 0 0 0 3 0.43 8(2) 1.60 63.91916 2.08084 9 23 0 1 1 3 0.44 9(3) 1.60 64.57094 1.42906 9 24 0 0 0 3 0.43 10(1) 1.50 64.57094 1.42906 9 24 0 0 0 3 0.43 11(2) 1.50 63.91916 2.08084 9 23 0 1 1 3 0.44 12(3) 1.50 64.57094 1.42906 9 24 0 0 0 3 0.43 13(1) 1.60 64.57094 1.42906 9 24 0 0 0 3 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 10 -------------------------------------------------------- Core 17.99236 ( 99.958% of 18) Valence Lewis 46.57858 ( 97.039% of 48) ================== ============================ Total Lewis 64.57094 ( 97.835% of 66) ----------------------------------------------------- Valence non-Lewis 1.31118 ( 1.987% of 66) Rydberg non-Lewis 0.11788 ( 0.179% of 66) ================== ============================ Total non-Lewis 1.42906 ( 2.165% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97721) BD ( 1) C 1 - C 2 ( 51.34%) 0.7165* C 1 s( 26.24%)p 2.81( 73.70%)d 0.00( 0.06%) 0.0001 0.5121 0.0087 -0.0008 -0.0001 0.2544 0.0193 -0.0026 0.0006 0.4150 -0.0090 -0.0011 -0.0005 0.7067 -0.0101 -0.0020 0.0021 0.0060 0.0003 0.0131 0.0022 0.0150 -0.0022 -0.0016 -0.0017 0.0126 -0.0003 ( 48.66%) 0.6976* C 2 s( 29.70%)p 2.36( 70.21%)d 0.00( 0.09%) 0.0004 0.5449 0.0089 -0.0057 0.0003 -0.2451 0.0098 -0.0007 -0.0019 -0.4073 -0.0008 0.0087 -0.0001 -0.6897 0.0051 0.0155 -0.0006 0.0059 0.0005 0.0121 -0.0010 0.0202 -0.0014 -0.0052 0.0009 0.0162 -0.0016 2. (1.97721) BD ( 1) C 1 - C 6 ( 51.34%) 0.7165* C 1 s( 26.24%)p 2.81( 73.70%)d 0.00( 0.06%) 0.0001 0.5121 0.0087 -0.0008 -0.0001 0.2544 0.0193 -0.0026 0.0006 0.4150 -0.0090 -0.0011 -0.0005 -0.7067 0.0101 0.0020 -0.0021 0.0060 0.0003 -0.0131 -0.0022 -0.0150 0.0022 -0.0016 -0.0017 0.0126 -0.0003 ( 48.66%) 0.6976* C 6 s( 29.70%)p 2.36( 70.21%)d 0.00( 0.09%) 0.0004 0.5449 0.0089 -0.0057 0.0003 -0.2451 0.0098 -0.0007 -0.0019 -0.4073 -0.0008 0.0087 -0.0001 0.6897 -0.0051 -0.0155 0.0006 0.0059 0.0005 -0.0121 0.0010 -0.0202 0.0014 -0.0052 0.0009 0.0162 -0.0016 3. (1.97116) BD ( 1) C 1 - C 10 ( 49.73%) 0.7052* C 1 s( 27.52%)p 2.63( 72.37%)d 0.00( 0.11%) 0.0003 0.5246 0.0019 0.0014 0.0008 0.2636 0.0088 -0.0014 0.0006 -0.8087 -0.0007 0.0019 0.0020 -0.0000 0.0000 0.0000 -0.0000 -0.0176 -0.0044 -0.0000 -0.0000 -0.0000 0.0000 -0.0222 -0.0038 -0.0164 -0.0005 ( 50.27%) 0.7090* C 10 s( 31.88%)p 2.14( 68.09%)d 0.00( 0.03%) 0.0000 0.5645 -0.0104 -0.0000 -0.0009 -0.2364 0.0059 -0.0011 -0.0004 0.7902 0.0223 -0.0090 -0.0036 -0.0000 -0.0000 0.0000 -0.0000 -0.0028 -0.0076 -0.0000 0.0000 0.0000 -0.0000 -0.0084 -0.0101 -0.0083 -0.0033 4. (1.96897) BD ( 1) C 1 - H 21 ( 59.76%) 0.7730* C 1 s( 20.00%)p 3.99( 79.89%)d 0.01( 0.10%) 0.0002 -0.4469 0.0183 -0.0006 0.0004 0.8936 0.0164 0.0027 -0.0008 0.0021 0.0089 -0.0026 -0.0007 0.0000 -0.0000 -0.0000 0.0000 -0.0038 -0.0015 0.0000 0.0000 0.0000 -0.0000 -0.0273 -0.0003 0.0167 0.0016 ( 40.24%) 0.6344* H 21 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0029 -0.0005 -0.0173 -0.0005 -0.0000 5. (1.98898) BD ( 1) C 2 - H 3 ( 60.17%) 0.7757* C 2 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) -0.0001 0.4857 -0.0016 0.0018 0.0000 -0.2829 -0.0079 -0.0006 -0.0006 -0.4027 -0.0132 -0.0005 0.0005 0.7216 -0.0053 0.0053 -0.0004 0.0104 -0.0016 -0.0138 -0.0014 -0.0205 -0.0015 -0.0046 0.0009 0.0133 0.0015 ( 39.83%) 0.6311* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0000 0.0045 0.0066 -0.0131 6. (1.98852) BD ( 1) C 2 - H 4 ( 59.76%) 0.7731* C 2 s( 23.46%)p 3.26( 76.44%)d 0.00( 0.09%) -0.0000 0.4844 -0.0040 0.0012 -0.0003 0.8716 0.0020 0.0033 0.0007 0.0492 -0.0081 0.0028 0.0001 0.0433 -0.0170 0.0009 0.0003 0.0011 0.0011 -0.0016 0.0024 0.0010 -0.0012 0.0267 0.0015 -0.0144 -0.0021 ( 40.24%) 0.6343* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0001 -0.0158 -0.0015 -0.0025 7. (1.98806) BD ( 1) C 2 - H 5 ( 59.88%) 0.7739* C 2 s( 23.20%)p 3.31( 76.71%)d 0.00( 0.09%) -0.0001 0.4817 -0.0016 0.0025 0.0001 -0.3141 -0.0067 -0.0011 -0.0003 0.8173 0.0016 0.0048 -0.0008 0.0090 -0.0148 0.0021 -0.0001 -0.0189 -0.0004 0.0029 -0.0028 -0.0023 0.0006 -0.0192 -0.0008 -0.0137 -0.0024 ( 40.12%) 0.6334* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0010 0.0001 0.0050 -0.0149 -0.0013 8. (1.98898) BD ( 1) C 6 - H 7 ( 60.17%) 0.7757* C 6 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0001 -0.4857 0.0016 -0.0018 -0.0000 0.2829 0.0079 0.0006 0.0006 0.4027 0.0132 0.0005 -0.0005 0.7216 -0.0053 0.0053 -0.0004 -0.0104 0.0016 -0.0138 -0.0014 -0.0205 -0.0015 0.0046 -0.0009 -0.0133 -0.0015 ( 39.83%) 0.6311* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0000 -0.0045 -0.0066 -0.0131 9. (1.98806) BD ( 1) C 6 - H 8 ( 59.88%) 0.7739* C 6 s( 23.20%)p 3.31( 76.71%)d 0.00( 0.09%) -0.0001 0.4817 -0.0016 0.0025 0.0001 -0.3141 -0.0067 -0.0011 -0.0003 0.8173 0.0016 0.0048 -0.0008 -0.0090 0.0148 -0.0021 0.0001 -0.0189 -0.0004 -0.0029 0.0028 0.0023 -0.0006 -0.0192 -0.0008 -0.0137 -0.0024 ( 40.12%) 0.6334* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0010 0.0001 0.0050 -0.0149 0.0013 10. (1.98852) BD ( 1) C 6 - H 9 ( 59.76%) 0.7731* C 6 s( 23.46%)p 3.26( 76.44%)d 0.00( 0.09%) -0.0000 0.4844 -0.0040 0.0012 -0.0003 0.8716 0.0020 0.0033 0.0007 0.0492 -0.0081 0.0028 0.0001 -0.0433 0.0170 -0.0009 -0.0003 0.0011 0.0011 0.0016 -0.0024 -0.0010 0.0012 0.0267 0.0015 -0.0144 -0.0021 ( 40.24%) 0.6343* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0001 -0.0158 -0.0015 0.0025 11. (1.97135) BD ( 1) C 10 - C 11 ( 50.40%) 0.7099* C 10 s( 33.69%)p 1.97( 66.23%)d 0.00( 0.08%) 0.0000 0.5804 0.0070 0.0001 0.0005 0.7943 -0.0128 -0.0044 0.0019 -0.1766 -0.0102 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0087 -0.0063 -0.0000 0.0000 0.0000 -0.0000 0.0098 0.0142 -0.0188 -0.0016 ( 49.60%) 0.7043* C 11 s( 36.12%)p 1.77( 63.78%)d 0.00( 0.11%) 0.0001 0.6010 0.0038 0.0005 0.0012 -0.7679 0.0012 0.0123 -0.0011 0.2175 -0.0245 -0.0009 -0.0025 -0.0000 0.0000 0.0000 -0.0000 -0.0037 -0.0066 -0.0000 0.0000 0.0000 0.0000 0.0164 0.0086 -0.0255 0.0037 12. (1.97259) BD ( 1) C 10 - C 15 ( 50.56%) 0.7111* C 10 s( 34.37%)p 1.91( 65.56%)d 0.00( 0.07%) -0.0000 0.5862 0.0071 -0.0006 0.0003 -0.5585 0.0213 0.0042 -0.0011 -0.5858 -0.0064 0.0023 -0.0007 -0.0000 -0.0000 0.0000 -0.0000 0.0109 0.0158 -0.0000 0.0000 0.0000 -0.0000 -0.0039 -0.0004 -0.0177 -0.0020 ( 49.44%) 0.7031* C 15 s( 36.31%)p 1.75( 63.58%)d 0.00( 0.11%) 0.0001 0.6026 -0.0038 0.0008 0.0015 0.5205 0.0141 -0.0099 0.0033 0.6032 -0.0248 -0.0085 -0.0012 -0.0000 -0.0000 0.0000 -0.0000 0.0169 0.0106 0.0000 0.0000 0.0000 0.0000 0.0035 -0.0032 -0.0257 0.0036 13. (1.65357) BD ( 2) C 10 - C 15 ( 48.97%) 0.6998* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0066 0.0145 0.0033 0.0000 0.0000 0.0001 -0.0052 -0.0147 -0.0087 0.0000 0.0000 0.0000 0.0000 ( 51.03%) 0.7144* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0158 0.0036 0.0000 0.0000 0.0168 0.0032 0.0050 0.0016 0.0000 0.0000 0.0000 0.0000 14. (1.97807) BD ( 1) C 11 - C 12 ( 50.23%) 0.7088* C 11 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) -0.0000 0.5984 0.0174 -0.0001 0.0003 0.2541 -0.0436 0.0020 -0.0005 -0.7576 0.0045 0.0090 -0.0005 -0.0000 0.0000 0.0000 -0.0000 -0.0042 -0.0075 -0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0081 -0.0250 0.0039 ( 49.77%) 0.7055* C 12 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) 0.0000 0.5996 -0.0114 -0.0010 0.0002 -0.2073 -0.0349 0.0081 -0.0024 0.7707 -0.0286 -0.0100 0.0014 0.0000 -0.0000 -0.0000 -0.0000 -0.0141 -0.0045 -0.0000 -0.0000 -0.0000 0.0000 -0.0110 -0.0100 -0.0257 0.0041 15. (1.67535) BD ( 2) C 11 - C 12 ( 50.40%) 0.7099* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9996 0.0117 0.0174 0.0024 -0.0000 0.0000 -0.0073 0.0024 -0.0124 -0.0075 0.0000 -0.0000 0.0000 0.0000 ( 49.60%) 0.7043* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9996 0.0162 0.0155 0.0017 0.0000 0.0000 -0.0119 -0.0033 0.0095 0.0057 -0.0000 0.0000 0.0000 -0.0000 16. (1.97774) BD ( 1) C 11 - H 20 ( 60.16%) 0.7756* C 11 s( 27.90%)p 2.58( 72.05%)d 0.00( 0.04%) -0.0004 0.5280 -0.0171 -0.0007 -0.0014 0.5866 0.0030 0.0014 -0.0011 0.6134 0.0133 -0.0008 -0.0018 -0.0000 0.0000 0.0000 -0.0000 0.0130 0.0121 -0.0000 0.0000 0.0000 0.0000 -0.0031 0.0011 -0.0099 -0.0029 ( 39.84%) 0.6312* H 20 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 -0.0141 -0.0146 -0.0000 17. (1.97863) BD ( 1) C 12 - C 13 ( 50.06%) 0.7076* C 12 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5981 -0.0122 -0.0002 -0.0001 -0.5217 -0.0164 0.0119 -0.0024 -0.6055 0.0424 0.0047 0.0009 0.0000 -0.0000 -0.0000 -0.0000 0.0172 0.0105 -0.0000 -0.0000 -0.0000 0.0000 0.0043 -0.0027 -0.0253 0.0039 ( 49.94%) 0.7067* C 13 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0000 0.5969 -0.0111 -0.0001 0.0004 0.5668 -0.0432 0.0040 -0.0004 0.5648 0.0128 0.0126 0.0018 -0.0000 0.0000 0.0000 0.0000 0.0171 0.0103 0.0000 0.0000 -0.0000 0.0000 -0.0061 0.0011 -0.0255 0.0050 18. (1.97943) BD ( 1) C 12 - H 19 ( 60.23%) 0.7761* C 12 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0004 0.5299 0.0196 0.0010 -0.0002 0.8260 0.0160 0.0014 -0.0019 -0.1893 -0.0038 -0.0004 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0058 -0.0052 -0.0000 -0.0000 -0.0000 0.0000 0.0155 0.0093 -0.0062 -0.0047 ( 39.77%) 0.6307* H 19 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0010 -0.0202 0.0043 0.0000 19. (1.97857) BD ( 1) C 13 - C 14 ( 49.95%) 0.7067* C 13 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.11%) 0.0000 0.5976 -0.0118 -0.0008 0.0003 -0.7843 0.0289 -0.0103 -0.0009 0.1558 0.0350 0.0081 0.0017 -0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0030 0.0000 0.0000 -0.0000 0.0000 0.0134 0.0100 -0.0259 0.0053 ( 50.05%) 0.7075* C 14 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5986 -0.0129 -0.0002 -0.0001 0.7692 -0.0102 0.0127 0.0015 -0.2155 0.0445 0.0025 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0177 0.0084 -0.0255 0.0046 20. (1.67272) BD ( 2) C 13 - C 14 ( 50.51%) 0.7107* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0200 -0.0164 0.0019 0.0000 0.0000 -0.0093 -0.0060 0.0116 0.0025 0.0000 0.0000 0.0000 0.0000 ( 49.49%) 0.7035* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0182 -0.0168 0.0014 0.0000 0.0000 0.0136 0.0071 0.0060 -0.0006 0.0000 0.0000 0.0000 0.0000 21. (1.97949) BD ( 1) C 13 - H 18 ( 60.28%) 0.7764* C 13 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0004 -0.5335 -0.0189 -0.0007 0.0007 -0.2452 -0.0042 0.0002 0.0006 0.8088 0.0145 -0.0010 -0.0021 0.0000 -0.0000 -0.0000 -0.0000 0.0094 0.0055 -0.0000 -0.0000 0.0000 -0.0000 0.0136 0.0085 0.0066 0.0045 ( 39.72%) 0.6303* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0060 -0.0199 0.0000 22. (1.97789) BD ( 1) C 14 - C 15 ( 49.78%) 0.7056* C 14 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) 0.0000 0.5985 -0.0102 -0.0010 0.0004 -0.2533 0.0447 0.0014 0.0012 0.7578 -0.0050 0.0133 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.0077 -0.0257 0.0046 ( 50.22%) 0.7086* C 15 s( 35.73%)p 1.80( 64.17%)d 0.00( 0.11%) -0.0000 0.5975 -0.0167 0.0000 -0.0000 0.2040 0.0348 -0.0076 0.0016 -0.7732 0.0286 0.0077 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0134 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0098 -0.0250 0.0042 23. (1.97931) BD ( 1) C 14 - H 17 ( 60.25%) 0.7762* C 14 s( 28.19%)p 2.55( 71.76%)d 0.00( 0.04%) 0.0004 -0.5306 -0.0190 -0.0009 0.0003 0.5840 0.0114 -0.0007 -0.0013 0.6134 0.0115 -0.0012 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0169 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0001 0.0008 0.0062 0.0047 ( 39.75%) 0.6305* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 -0.0142 -0.0148 0.0000 24. (1.97819) BD ( 1) C 15 - H 16 ( 60.16%) 0.7756* C 15 s( 27.81%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0004 -0.5271 -0.0168 0.0011 0.0015 0.8281 0.0107 -0.0003 -0.0021 -0.1884 -0.0084 0.0020 0.0013 0.0000 0.0000 -0.0000 0.0000 0.0081 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.0118 -0.0107 0.0097 0.0029 ( 39.84%) 0.6312* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0008 -0.0199 0.0046 0.0000 25. (1.99919) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (1.99933) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0003 -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 27. (1.99933) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0003 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 28. (1.99899) CR ( 1) C 10 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 29. (1.99903) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 30. (1.99916) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 31. (1.99915) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0004 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 32. (1.99915) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 33. (1.99903) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 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. (0.00691) RY*( 1) C 1 s( 2.82%)p33.56( 94.49%)d 0.96( 2.69%) 0.0000 -0.0113 0.1658 0.0233 -0.0025 -0.0333 0.9114 -0.0113 0.0384 -0.0067 0.3335 -0.0157 -0.0122 0.0000 -0.0000 0.0000 0.0000 0.0068 -0.0298 -0.0000 -0.0000 -0.0000 0.0000 -0.1053 0.0575 0.0631 -0.0872 35. (0.00131) RY*( 2) C 1 s( 0.00%)p 1.00( 95.89%)d 0.04( 4.11%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0115 0.9476 0.2365 -0.0696 0.0000 -0.0000 0.0485 -0.1510 0.1071 -0.0666 0.0000 -0.0000 0.0000 -0.0000 36. (0.00129) RY*( 3) C 1 s( 7.14%)p10.55( 75.30%)d 2.46( 17.56%) 0.0000 -0.0161 0.2609 -0.0550 -0.0025 -0.0172 0.2296 -0.1909 -0.0157 -0.0001 -0.7978 0.1420 0.0818 0.0000 0.0000 0.0000 -0.0000 -0.1741 0.0322 0.0000 -0.0000 0.0000 -0.0000 -0.2782 0.1583 -0.0502 0.1982 37. (0.00080) RY*( 4) C 1 s( 3.21%)p12.14( 39.02%)d17.97( 57.76%) 0.0000 0.0031 -0.0201 0.1781 -0.0028 0.0069 -0.0194 0.2924 -0.0394 0.0150 0.1669 0.5229 0.0345 0.0000 -0.0000 0.0000 0.0000 -0.2042 -0.4852 -0.0000 -0.0000 -0.0000 0.0000 0.0640 0.2997 -0.3105 0.3320 38. (0.00067) RY*( 5) C 1 s( 0.00%)p 1.00( 51.49%)d 0.94( 48.51%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0174 -0.1039 0.7071 0.0613 0.0000 0.0000 -0.1798 -0.1715 -0.5735 0.3074 -0.0000 -0.0000 0.0000 -0.0000 39. (0.00036) RY*( 6) C 1 s( 40.43%)p 0.78( 31.38%)d 0.70( 28.18%) 0.0000 0.0053 0.5504 0.3174 -0.0257 -0.0186 -0.2559 -0.1763 -0.0013 0.0080 0.2794 0.3665 -0.0665 -0.0000 -0.0000 0.0000 0.0000 -0.1867 0.2192 -0.0000 0.0000 0.0000 -0.0000 -0.3588 -0.1570 0.1352 -0.1652 40. (0.00031) RY*( 7) C 1 s( 0.00%)p 1.00( 15.26%)d 5.55( 84.74%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0012 -0.0287 0.3895 -0.0070 -0.0000 -0.0000 -0.3645 0.6384 0.1180 -0.5413 0.0000 -0.0000 -0.0000 -0.0000 41. (0.00026) RY*( 8) C 1 s( 30.23%)p 0.50( 14.99%)d 1.81( 54.77%) 0.0000 -0.0049 -0.3293 0.4390 -0.0325 -0.0010 0.0657 0.2303 -0.0530 0.0186 -0.1715 -0.1623 0.1836 -0.0000 -0.0000 -0.0000 0.0000 -0.3302 -0.1290 0.0000 -0.0000 0.0000 0.0000 -0.2772 -0.2254 -0.2319 -0.4906 42. (0.00014) RY*( 9) C 1 s( 26.73%)p 0.99( 26.38%)d 1.75( 46.90%) -0.0000 -0.0011 -0.3338 0.3920 0.0471 0.0061 0.1293 0.1624 -0.0244 -0.0188 -0.1968 0.4118 -0.1067 -0.0000 -0.0000 0.0000 0.0000 0.0815 0.3211 0.0000 -0.0000 0.0000 0.0000 0.2717 0.0822 0.5275 -0.0201 43. (0.00014) RY*(10) C 1 s( 30.06%)p 0.91( 27.50%)d 1.41( 42.45%) -0.0000 -0.0011 0.5255 0.1475 0.0511 0.0047 -0.0297 0.2904 0.2561 -0.0108 -0.1850 -0.2364 -0.1842 -0.0000 -0.0000 0.0000 0.0000 -0.1346 -0.1461 0.0000 -0.0000 0.0000 0.0000 0.5197 0.1579 0.0320 -0.2983 44. (0.00009) RY*(11) C 1 s( 15.88%)p 1.80( 28.56%)d 3.50( 55.56%) 45. (0.00010) RY*(12) C 1 s( 0.00%)p 1.00( 24.44%)d 3.09( 75.56%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0090 -0.2289 0.3307 -0.2873 0.0000 -0.0000 -0.2934 -0.4332 0.6882 0.0905 -0.0000 0.0000 -0.0000 0.0000 46. (0.00005) RY*(13) C 1 s( 9.40%)p 4.19( 39.37%)d 5.45( 51.23%) 47. (0.00004) RY*(14) C 1 s( 0.00%)p 1.00( 20.33%)d 3.92( 79.67%) 48. (0.00004) RY*(15) C 1 s( 0.00%)p 1.00( 72.39%)d 0.38( 27.61%) 49. (0.00001) RY*(16) C 1 s( 2.78%)p16.38( 45.56%)d18.57( 51.66%) 50. (0.00002) RY*(17) C 1 s( 18.81%)p 1.68( 31.59%)d 2.64( 49.59%) 51. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 20.28%)d 3.93( 79.72%) 52. (0.00000) RY*(19) C 1 s( 15.03%)p 4.15( 62.35%)d 1.50( 22.62%) 53. (0.00000) RY*(20) C 1 s( 2.33%)p 1.94( 4.53%)d39.97( 93.14%) 54. (0.00000) RY*(21) C 1 s( 90.40%)p 0.03( 2.48%)d 0.08( 7.12%) 55. (0.00000) RY*(22) C 1 s( 4.76%)p16.12( 76.74%)d 3.89( 18.50%) 56. (0.00251) RY*( 1) C 2 s( 1.98%)p46.27( 91.73%)d 3.17( 6.28%) 0.0000 0.0015 0.1313 -0.0505 -0.0049 0.0069 -0.1806 0.0251 -0.0044 0.0175 -0.7075 0.0145 0.0047 -0.0046 0.6186 0.0027 0.0162 -0.0305 -0.0065 -0.0245 -0.0166 -0.0754 -0.0593 0.0537 0.0060 0.2155 0.0493 57. (0.00144) RY*( 2) C 2 s( 12.31%)p 6.39( 78.64%)d 0.74( 9.06%) 0.0000 0.0087 0.3496 0.0283 0.0023 0.0179 -0.6169 -0.0226 -0.0274 -0.0030 0.5306 -0.0302 -0.0021 0.0054 0.3459 0.0432 0.0151 -0.0845 -0.0423 -0.0301 -0.1476 0.0933 -0.0076 -0.2025 -0.0518 0.0799 0.0098 58. (0.00035) RY*( 3) C 2 s( 23.16%)p 2.85( 66.08%)d 0.46( 10.76%) 0.0000 0.0055 0.4311 0.2134 -0.0126 0.0006 0.6127 0.0611 0.0826 0.0109 0.2181 0.0240 0.0460 0.0222 0.4090 0.2369 0.0257 0.1088 0.0020 0.0672 0.1634 0.1714 -0.1012 0.0475 0.0864 -0.1216 0.0201 59. (0.00026) RY*( 4) C 2 s( 22.40%)p 1.97( 44.06%)d 1.50( 33.53%) 0.0000 -0.0044 0.3805 0.2806 -0.0236 -0.0065 -0.0896 0.2061 0.2288 0.0043 -0.0601 0.2181 0.0864 -0.0012 -0.2621 -0.2326 0.3953 0.0891 0.1005 0.2701 -0.0834 -0.1332 0.0925 0.2467 -0.0017 0.2710 -0.2770 60. (0.00018) RY*( 5) C 2 s( 6.78%)p 6.64( 45.03%)d 7.11( 48.20%) -0.0000 -0.0071 -0.0372 0.2574 -0.0095 0.0052 -0.1567 0.2954 0.1289 -0.0114 -0.2394 -0.2674 0.2318 0.0035 -0.1782 0.2917 0.1494 -0.0480 -0.0290 0.2654 -0.1775 0.2228 -0.1222 -0.3628 0.2716 -0.2639 0.1931 61. (0.00014) RY*( 6) C 2 s( 13.07%)p 1.43( 18.65%)d 5.22( 68.28%) -0.0000 -0.0011 0.1293 0.3342 0.0479 0.0069 0.0392 0.1906 -0.2331 -0.0054 -0.0718 -0.2517 -0.0590 -0.0106 -0.1255 -0.0540 -0.0590 -0.3246 0.2320 -0.4946 0.2927 -0.0207 -0.0409 -0.2422 0.0887 0.1891 -0.2982 62. (0.00011) RY*( 7) C 2 s( 0.68%)p26.89( 18.39%)d99.99( 80.93%) -0.0000 -0.0026 0.0767 -0.0066 -0.0300 -0.0207 -0.2711 0.1580 0.0868 0.0019 -0.0495 0.0782 0.1413 -0.0050 -0.1405 0.0865 0.1471 0.0997 -0.0600 -0.3897 0.3616 0.2654 -0.2875 0.4496 -0.2174 -0.2247 0.2453 63. (0.00008) RY*( 8) C 2 s( 7.69%)p 6.12( 47.05%)d 5.89( 45.26%) 64. (0.00006) RY*( 9) C 2 s( 13.81%)p 3.01( 41.52%)d 3.24( 44.67%) 65. (0.00004) RY*(10) C 2 s( 4.88%)p13.17( 64.20%)d 6.34( 30.92%) 66. (0.00002) RY*(11) C 2 s( 4.58%)p13.64( 62.49%)d 7.19( 32.93%) 67. (0.00000) RY*(12) C 2 s( 6.22%)p12.78( 79.43%)d 2.31( 14.35%) 68. (0.00000) RY*(13) C 2 s( 0.34%)p99.99( 49.53%)d99.99( 50.12%) 69. (0.00001) RY*(14) C 2 s( 0.37%)p47.70( 17.60%)d99.99( 82.03%) 70. (0.00000) RY*(15) C 2 s( 99.18%)p 0.01( 0.53%)d 0.00( 0.28%) 71. (0.00000) RY*(16) C 2 s( 1.53%)p 3.00( 4.59%)d61.34( 93.88%) 72. (0.00001) RY*(17) C 2 s( 0.79%)p99.99( 94.96%)d 5.39( 4.25%) 73. (0.00000) RY*(18) C 2 s( 0.20%)p12.91( 2.64%)d99.99( 97.15%) 74. (0.00000) RY*(19) C 2 s( 7.34%)p 6.64( 48.80%)d 5.97( 43.86%) 75. (0.00000) RY*(20) C 2 s( 1.34%)p 4.27( 5.70%)d69.59( 92.96%) 76. (0.00001) RY*(21) C 2 s( 70.27%)p 0.19( 13.08%)d 0.24( 16.65%) 77. (0.00000) RY*(22) C 2 s( 1.12%)p 5.00( 5.61%)d83.14( 93.27%) 78. (0.00049) RY*( 1) H 3 s( 94.17%)p 0.06( 5.83%) -0.0039 0.9703 0.0086 0.0805 0.0248 -0.2263 79. (0.00017) RY*( 2) H 3 s( 45.31%)p 1.21( 54.69%) -0.0011 -0.0633 0.6701 -0.4177 -0.4220 -0.4409 80. (0.00011) RY*( 3) H 3 s( 1.86%)p52.70( 98.14%) -0.0000 0.0672 0.1188 -0.6762 0.7122 0.1300 81. (0.00006) RY*( 4) H 3 s( 53.65%)p 0.86( 46.35%) 82. (0.00003) RY*( 5) H 3 s( 5.04%)p18.85( 94.96%) 83. (0.00083) RY*( 1) H 4 s( 97.72%)p 0.02( 2.28%) -0.0039 0.9885 0.0003 -0.1393 -0.0353 -0.0467 84. (0.00015) RY*( 2) H 4 s( 23.75%)p 3.21( 76.25%) -0.0028 -0.0545 0.4843 -0.0209 -0.4488 -0.7488 85. (0.00011) RY*( 3) H 4 s( 0.69%)p99.99( 99.31%) 0.0003 0.0110 0.0825 0.0142 0.8768 -0.4734 86. (0.00008) RY*( 4) H 4 s( 66.20%)p 0.51( 33.80%) 87. (0.00003) RY*( 5) H 4 s( 11.67%)p 7.57( 88.33%) 88. (0.00070) RY*( 1) H 5 s( 97.34%)p 0.03( 2.66%) -0.0035 0.9866 0.0033 0.0477 -0.1527 -0.0312 89. (0.00015) RY*( 2) H 5 s( 51.43%)p 0.94( 48.57%) -0.0024 -0.0390 0.7161 -0.2795 -0.1997 -0.6063 90. (0.00010) RY*( 3) H 5 s( 6.05%)p15.52( 93.95%) 91. (0.00006) RY*( 4) H 5 s( 42.43%)p 1.36( 57.57%) 92. (0.00003) RY*( 5) H 5 s( 2.76%)p35.18( 97.24%) 93. (0.00251) RY*( 1) C 6 s( 1.98%)p46.27( 91.73%)d 3.17( 6.28%) 0.0000 0.0015 0.1313 -0.0505 -0.0049 0.0069 -0.1806 0.0251 -0.0044 0.0175 -0.7075 0.0145 0.0047 0.0046 -0.6186 -0.0027 -0.0162 -0.0305 -0.0065 0.0245 0.0166 0.0754 0.0593 0.0537 0.0060 0.2155 0.0493 94. (0.00144) RY*( 2) C 6 s( 12.31%)p 6.39( 78.64%)d 0.74( 9.06%) 0.0000 0.0087 0.3496 0.0283 0.0023 0.0179 -0.6169 -0.0226 -0.0274 -0.0030 0.5306 -0.0302 -0.0021 -0.0054 -0.3459 -0.0432 -0.0151 -0.0845 -0.0423 0.0301 0.1476 -0.0933 0.0076 -0.2025 -0.0518 0.0799 0.0098 95. (0.00035) RY*( 3) C 6 s( 23.16%)p 2.85( 66.08%)d 0.46( 10.76%) 0.0000 0.0055 0.4311 0.2134 -0.0126 0.0006 0.6127 0.0611 0.0826 0.0109 0.2181 0.0240 0.0460 -0.0222 -0.4090 -0.2369 -0.0257 0.1088 0.0020 -0.0672 -0.1634 -0.1714 0.1012 0.0475 0.0864 -0.1216 0.0201 96. (0.00026) RY*( 4) C 6 s( 22.40%)p 1.97( 44.06%)d 1.50( 33.53%) 0.0000 -0.0044 0.3805 0.2806 -0.0236 -0.0065 -0.0896 0.2061 0.2288 0.0043 -0.0601 0.2181 0.0864 0.0012 0.2621 0.2326 -0.3953 0.0891 0.1005 -0.2701 0.0834 0.1332 -0.0925 0.2467 -0.0017 0.2710 -0.2770 97. (0.00018) RY*( 5) C 6 s( 6.78%)p 6.64( 45.03%)d 7.11( 48.20%) -0.0000 -0.0071 -0.0372 0.2574 -0.0095 0.0052 -0.1567 0.2954 0.1289 -0.0114 -0.2394 -0.2674 0.2318 -0.0035 0.1782 -0.2917 -0.1494 -0.0480 -0.0290 -0.2654 0.1775 -0.2228 0.1222 -0.3628 0.2716 -0.2639 0.1931 98. (0.00014) RY*( 6) C 6 s( 13.07%)p 1.43( 18.65%)d 5.22( 68.28%) -0.0000 -0.0011 0.1293 0.3342 0.0479 0.0069 0.0392 0.1906 -0.2331 -0.0054 -0.0718 -0.2517 -0.0590 0.0106 0.1255 0.0540 0.0590 -0.3246 0.2320 0.4946 -0.2927 0.0207 0.0409 -0.2422 0.0887 0.1891 -0.2982 99. (0.00011) RY*( 7) C 6 s( 0.68%)p26.89( 18.39%)d99.99( 80.93%) -0.0000 -0.0026 0.0767 -0.0066 -0.0300 -0.0207 -0.2711 0.1580 0.0868 0.0019 -0.0495 0.0782 0.1413 0.0050 0.1405 -0.0865 -0.1471 0.0997 -0.0600 0.3897 -0.3616 -0.2654 0.2875 0.4496 -0.2174 -0.2247 0.2453 100. (0.00008) RY*( 8) C 6 s( 7.69%)p 6.12( 47.05%)d 5.89( 45.26%) 101. (0.00006) RY*( 9) C 6 s( 13.81%)p 3.01( 41.52%)d 3.24( 44.67%) 102. (0.00004) RY*(10) C 6 s( 4.88%)p13.17( 64.20%)d 6.34( 30.92%) 103. (0.00002) RY*(11) C 6 s( 4.58%)p13.64( 62.49%)d 7.19( 32.93%) 104. (0.00000) RY*(12) C 6 s( 6.22%)p12.78( 79.43%)d 2.31( 14.35%) 105. (0.00000) RY*(13) C 6 s( 0.34%)p99.99( 49.53%)d99.99( 50.12%) 106. (0.00001) RY*(14) C 6 s( 0.37%)p47.70( 17.60%)d99.99( 82.03%) 107. (0.00000) RY*(15) C 6 s( 99.18%)p 0.01( 0.53%)d 0.00( 0.28%) 108. (0.00000) RY*(16) C 6 s( 1.53%)p 3.00( 4.59%)d61.34( 93.88%) 109. (0.00001) RY*(17) C 6 s( 0.79%)p99.99( 94.96%)d 5.39( 4.25%) 110. (0.00000) RY*(18) C 6 s( 0.20%)p12.91( 2.64%)d99.99( 97.15%) 111. (0.00000) RY*(19) C 6 s( 7.34%)p 6.64( 48.80%)d 5.97( 43.86%) 112. (0.00000) RY*(20) C 6 s( 1.34%)p 4.27( 5.70%)d69.59( 92.96%) 113. (0.00001) RY*(21) C 6 s( 70.27%)p 0.19( 13.08%)d 0.24( 16.65%) 114. (0.00000) RY*(22) C 6 s( 1.12%)p 5.00( 5.61%)d83.14( 93.27%) 115. (0.00049) RY*( 1) H 7 s( 94.17%)p 0.06( 5.83%) -0.0039 0.9703 0.0086 0.0805 0.0248 0.2263 116. (0.00017) RY*( 2) H 7 s( 45.31%)p 1.21( 54.69%) -0.0011 -0.0633 0.6701 -0.4177 -0.4220 0.4409 117. (0.00011) RY*( 3) H 7 s( 1.86%)p52.70( 98.14%) -0.0000 0.0672 0.1188 -0.6762 0.7122 -0.1300 118. (0.00006) RY*( 4) H 7 s( 53.65%)p 0.86( 46.35%) 119. (0.00003) RY*( 5) H 7 s( 5.04%)p18.85( 94.96%) 120. (0.00070) RY*( 1) H 8 s( 97.34%)p 0.03( 2.66%) -0.0035 0.9866 0.0033 0.0477 -0.1527 0.0312 121. (0.00015) RY*( 2) H 8 s( 51.43%)p 0.94( 48.57%) -0.0024 -0.0390 0.7161 -0.2795 -0.1997 0.6063 122. (0.00010) RY*( 3) H 8 s( 6.05%)p15.52( 93.95%) 123. (0.00006) RY*( 4) H 8 s( 42.43%)p 1.36( 57.57%) 124. (0.00003) RY*( 5) H 8 s( 2.76%)p35.18( 97.24%) 125. (0.00083) RY*( 1) H 9 s( 97.72%)p 0.02( 2.28%) -0.0039 0.9885 0.0003 -0.1393 -0.0353 0.0467 126. (0.00015) RY*( 2) H 9 s( 23.75%)p 3.21( 76.25%) -0.0028 -0.0545 0.4843 -0.0209 -0.4488 0.7488 127. (0.00011) RY*( 3) H 9 s( 0.69%)p99.99( 99.31%) 0.0003 0.0110 0.0825 0.0142 0.8768 0.4734 128. (0.00008) RY*( 4) H 9 s( 66.20%)p 0.51( 33.80%) 129. (0.00003) RY*( 5) H 9 s( 11.67%)p 7.57( 88.33%) 130. (0.00781) RY*( 1) C 10 s( 1.05%)p87.16( 91.28%)d 7.33( 7.68%) 0.0000 -0.0048 0.0873 -0.0530 -0.0041 0.0058 -0.1058 -0.0216 -0.0042 -0.0235 0.9486 -0.0125 0.0242 0.0000 0.0000 -0.0000 0.0000 0.0423 -0.1580 0.0000 -0.0000 -0.0000 0.0000 0.0727 -0.1532 -0.1396 0.0421 131. (0.00363) RY*( 2) C 10 s( 4.65%)p19.90( 92.46%)d 0.62( 2.89%) -0.0000 0.0069 0.2141 0.0242 0.0001 -0.0219 -0.9480 -0.0006 0.0759 0.0011 -0.1366 0.0327 -0.0024 -0.0000 -0.0000 0.0000 -0.0000 -0.0091 0.0859 -0.0000 0.0000 0.0000 -0.0000 -0.0206 -0.1350 -0.0483 0.0216 132. (0.00355) RY*( 3) C 10 s( 0.00%)p 1.00( 95.51%)d 0.05( 4.49%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0090 0.9756 0.0199 0.0528 -0.0000 -0.0000 -0.0553 0.0539 -0.0516 -0.1905 -0.0000 -0.0000 -0.0000 -0.0000 133. (0.00135) RY*( 4) C 10 s( 71.95%)p 0.12( 8.65%)d 0.27( 19.40%) -0.0000 -0.0063 0.8480 -0.0141 -0.0141 -0.0004 0.1802 -0.0320 0.0557 0.0142 -0.0190 0.2066 -0.0817 -0.0000 -0.0000 0.0000 -0.0000 -0.0274 -0.0778 -0.0000 0.0000 0.0000 -0.0000 -0.3508 0.2280 -0.1020 0.0413 134. (0.00093) RY*( 5) C 10 s( 0.48%)p42.60( 20.65%)d99.99( 78.87%) 0.0000 0.0055 -0.0309 0.0619 0.0047 -0.0044 -0.0742 -0.2983 0.2493 -0.0040 -0.0650 -0.1682 0.1314 -0.0000 -0.0000 0.0000 -0.0000 0.6480 -0.5357 0.0000 -0.0000 -0.0000 0.0000 -0.0495 0.1892 0.1958 -0.0722 135. (0.00065) RY*( 6) C 10 s( 17.27%)p 0.73( 12.58%)d 4.06( 70.15%) -0.0000 0.0042 0.3770 0.1747 0.0084 0.0039 0.1297 0.2314 -0.1842 0.0085 -0.1281 0.0608 -0.0370 -0.0000 -0.0000 0.0000 -0.0000 0.2736 -0.0772 -0.0000 0.0000 0.0000 -0.0000 0.6188 -0.4632 0.1380 -0.0646 136. (0.00048) RY*( 7) C 10 s( 0.00%)p 1.00( 3.21%)d30.11( 96.79%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0126 0.0330 -0.1562 -0.0807 -0.0000 -0.0000 0.3474 0.8537 0.2846 0.1934 0.0000 0.0000 0.0000 0.0000 137. (0.00034) RY*( 8) C 10 s( 0.00%)p 1.00( 39.37%)d 1.54( 60.63%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0007 -0.0176 0.6229 0.0732 0.0000 0.0000 -0.3385 0.0462 0.6949 -0.0819 0.0000 0.0000 0.0000 0.0000 138. (0.00023) RY*( 9) C 10 s( 9.60%)p 0.95( 9.08%)d 8.47( 81.32%) 0.0000 0.0212 0.0089 0.2981 0.0813 -0.0001 -0.0807 0.0828 -0.0609 -0.0095 0.1937 0.1592 -0.1037 -0.0000 0.0000 -0.0000 0.0000 -0.1943 0.0360 0.0000 -0.0000 -0.0000 0.0000 -0.0946 0.1671 0.8415 -0.1707 139. (0.00017) RY*(10) C 10 s( 6.40%)p 5.53( 35.44%)d 9.08( 58.15%) -0.0000 -0.0042 -0.0429 0.2453 -0.0450 -0.0191 -0.0395 0.2691 0.4840 0.0051 0.0029 0.2117 0.0307 -0.0000 -0.0000 0.0000 -0.0000 -0.2739 -0.2381 0.0000 -0.0000 -0.0000 0.0000 0.4580 0.4430 -0.2082 -0.0225 140. (0.00010) RY*(11) C 10 s( 59.66%)p 0.32( 18.88%)d 0.36( 21.46%) 141. (0.00007) RY*(12) C 10 s( 0.00%)p 1.00( 43.49%)d 1.30( 56.51%) 142. (0.00006) RY*(13) C 10 s( 5.26%)p 1.54( 8.12%)d16.46( 86.62%) 143. (0.00007) RY*(14) C 10 s( 5.53%)p15.43( 85.31%)d 1.66( 9.16%) 144. (0.00006) RY*(15) C 10 s( 0.00%)p 1.00( 16.48%)d 5.07( 83.52%) 145. (0.00004) RY*(16) C 10 s( 14.78%)p 3.25( 48.09%)d 2.51( 37.14%) 146. (0.00003) RY*(17) C 10 s( 2.39%)p38.81( 92.59%)d 2.11( 5.03%) 147. (0.00000) RY*(18) C 10 s( 93.31%)p 0.06( 5.38%)d 0.01( 1.30%) 148. (0.00000) RY*(19) C 10 s( 0.00%)p 1.00( 13.62%)d 6.34( 86.38%) 149. (0.00000) RY*(20) C 10 s( 0.00%)p 1.00( 88.36%)d 0.13( 11.64%) 150. (0.00001) RY*(21) C 10 s( 6.13%)p10.66( 65.33%)d 4.66( 28.55%) 151. (0.00000) RY*(22) C 10 s( 1.60%)p 3.93( 6.30%)d57.54( 92.10%) 152. (0.00623) RY*( 1) C 11 s( 0.43%)p99.99( 91.64%)d18.55( 7.94%) -0.0000 0.0178 0.0497 -0.0345 -0.0171 -0.0172 0.5807 -0.0737 0.0174 -0.0211 0.7563 0.0228 0.0124 0.0000 0.0000 0.0000 -0.0000 -0.0467 0.2701 -0.0000 0.0000 0.0000 0.0000 0.0349 -0.0448 -0.0292 0.0106 153. (0.00229) RY*( 2) C 11 s( 0.51%)p99.99( 95.40%)d 7.95( 4.08%) 0.0000 0.0148 -0.0210 0.0668 -0.0050 0.0231 0.7301 -0.1236 -0.0801 -0.0241 -0.6179 0.0340 0.1234 -0.0000 0.0000 0.0000 -0.0000 -0.1590 0.0970 -0.0000 0.0000 0.0000 0.0000 -0.0339 -0.0570 -0.0400 0.0110 154. (0.00097) RY*( 3) C 11 s( 48.26%)p 0.13( 6.04%)d 0.95( 45.70%) 0.0000 -0.0035 0.6917 -0.0393 -0.0520 0.0059 0.1801 0.0537 -0.1182 0.0095 -0.0126 0.0890 -0.0533 0.0000 -0.0000 -0.0000 -0.0000 0.5574 -0.3554 -0.0000 0.0000 -0.0000 0.0000 -0.0960 0.0719 -0.0436 0.0610 155. (0.00089) RY*( 4) C 11 s( 0.00%)p 1.00( 81.35%)d 0.23( 18.65%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0102 0.8704 0.2210 0.0834 0.0000 -0.0000 0.3219 -0.0187 0.2336 -0.1671 -0.0000 -0.0000 -0.0000 0.0000 156. (0.00056) RY*( 5) C 11 s( 8.43%)p 5.28( 44.49%)d 5.59( 47.08%) 0.0000 -0.0009 0.2757 -0.0886 0.0198 0.0007 -0.1236 -0.3810 0.2412 0.0134 -0.0785 0.3768 -0.2793 0.0000 0.0000 -0.0000 0.0000 -0.0913 0.1327 0.0000 -0.0000 -0.0000 -0.0000 0.3485 -0.5680 0.0138 0.0246 157. (0.00042) RY*( 6) C 11 s( 0.00%)p 1.00( 13.38%)d 6.47( 86.62%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0091 0.1947 -0.2867 0.1166 -0.0000 0.0000 -0.5252 -0.3757 0.5095 0.4355 -0.0000 0.0000 0.0000 0.0000 158. (0.00031) RY*( 7) C 11 s( 28.76%)p 0.59( 16.93%)d 1.89( 54.31%) 0.0000 -0.0083 0.4901 0.2177 0.0052 -0.0001 -0.1699 0.1478 -0.1374 0.0242 -0.0002 0.3135 0.0286 0.0000 0.0000 -0.0000 0.0000 -0.5171 0.3184 0.0000 0.0000 -0.0000 0.0000 -0.3561 0.2172 -0.0143 0.0101 159. (0.00018) RY*( 8) C 11 s( 26.57%)p 1.97( 52.39%)d 0.79( 21.04%) 0.0000 -0.0089 0.2496 0.4484 -0.0477 0.0157 0.0407 0.0822 0.4398 0.0015 -0.0139 -0.5338 -0.1916 -0.0000 -0.0000 0.0000 0.0000 -0.1937 -0.0798 -0.0000 -0.0000 0.0000 0.0000 0.2458 0.0733 -0.3102 0.0671 160. (0.00012) RY*( 9) C 11 s( 36.95%)p 1.43( 52.70%)d 0.28( 10.36%) -0.0000 0.0006 -0.2304 0.5541 -0.0970 0.0024 0.0937 0.3523 0.2193 -0.0079 0.0448 0.5803 0.0843 -0.0000 -0.0000 0.0000 0.0000 0.1504 -0.1738 -0.0000 -0.0000 0.0000 0.0000 0.1858 0.0186 0.0747 -0.1016 161. (0.00008) RY*(10) C 11 s( 2.87%)p 6.93( 19.88%)d26.92( 77.26%) 162. (0.00006) RY*(11) C 11 s( 0.00%)p 1.00( 68.35%)d 0.46( 31.65%) 163. (0.00004) RY*(12) C 11 s( 20.85%)p 0.74( 15.46%)d 3.05( 63.69%) 164. (0.00002) RY*(13) C 11 s( 7.07%)p 6.25( 44.23%)d 6.89( 48.69%) 165. (0.00001) RY*(14) C 11 s( 12.11%)p 0.74( 9.01%)d 6.51( 78.88%) 166. (0.00001) RY*(15) C 11 s( 0.00%)p 1.00( 23.95%)d 3.17( 76.05%) 167. (0.00001) RY*(16) C 11 s( 0.00%)p 1.00( 3.56%)d27.07( 96.44%) 168. (0.00002) RY*(17) C 11 s( 6.63%)p13.54( 89.80%)d 0.54( 3.57%) 169. (0.00001) RY*(18) C 11 s( 0.00%)p 1.00( 10.40%)d 8.62( 89.60%) 170. (0.00002) RY*(19) C 11 s( 7.09%)p 7.48( 53.01%)d 5.63( 39.90%) 171. (0.00000) RY*(20) C 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 172. (0.00000) RY*(21) C 11 s( 91.04%)p 0.09( 8.35%)d 0.01( 0.60%) 173. (0.00000) RY*(22) C 11 s( 2.56%)p 0.31( 0.79%)d37.75( 96.65%) 174. (0.00672) RY*( 1) C 12 s( 0.30%)p99.99( 89.27%)d34.47( 10.43%) 0.0000 -0.0223 0.0408 -0.0293 0.0020 0.0312 -0.9248 0.0547 -0.0322 -0.0108 0.1717 -0.0384 0.0364 0.0000 0.0000 0.0000 0.0000 -0.0396 0.1227 0.0000 0.0000 0.0000 -0.0000 0.1079 -0.2711 0.0478 -0.0150 175. (0.00219) RY*( 2) C 12 s( 0.48%)p99.99( 99.34%)d 0.39( 0.19%) 0.0000 -0.0008 0.0677 -0.0133 -0.0044 0.0107 0.1791 -0.0302 -0.0495 0.0464 0.9411 -0.1469 -0.2200 0.0000 -0.0000 -0.0000 -0.0000 -0.0240 0.0190 -0.0000 -0.0000 -0.0000 0.0000 -0.0166 -0.0027 0.0219 -0.0131 176. (0.00106) RY*( 3) C 12 s( 0.00%)p 1.00( 82.01%)d 0.22( 17.99%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0122 0.8725 0.2310 0.0725 -0.0000 -0.0000 0.3498 -0.1563 -0.1765 -0.0446 -0.0000 -0.0000 -0.0000 0.0000 177. (0.00081) RY*( 4) C 12 s( 58.41%)p 0.09( 5.01%)d 0.63( 36.58%) -0.0000 0.0101 0.7616 -0.0612 0.0147 -0.0163 -0.1142 -0.0335 0.1683 -0.0001 -0.0272 -0.0687 0.0431 0.0000 -0.0000 0.0000 -0.0000 0.2615 -0.2294 -0.0000 -0.0000 -0.0000 0.0000 -0.3875 0.2209 0.1725 -0.1270 178. (0.00056) RY*( 5) C 12 s( 1.39%)p27.08( 37.61%)d43.93( 61.00%) 0.0000 -0.0031 -0.0712 0.0931 0.0117 -0.0007 0.0703 -0.0988 0.0351 -0.0029 0.0029 -0.5239 0.2927 -0.0000 0.0000 0.0000 0.0000 0.3044 -0.5534 0.0000 0.0000 -0.0000 -0.0000 0.2510 -0.3776 -0.0669 0.0334 179. (0.00039) RY*( 6) C 12 s( 0.00%)p 1.00( 2.36%)d41.40( 97.64%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0081 0.1122 -0.0598 0.0858 -0.0000 -0.0000 0.2429 0.1298 0.7234 0.6142 -0.0000 -0.0000 -0.0000 0.0000 180. (0.00016) RY*( 7) C 12 s( 45.86%)p 0.34( 15.77%)d 0.84( 38.37%) -0.0000 -0.0041 0.4531 0.5021 -0.0342 -0.0124 0.1640 0.1425 0.2650 -0.0003 -0.0908 -0.0737 -0.1624 0.0000 -0.0000 0.0000 -0.0000 -0.1862 0.3173 -0.0000 -0.0000 -0.0000 0.0000 0.2266 -0.3947 -0.1995 0.0383 181. (0.00013) RY*( 8) C 12 s( 1.91%)p 6.38( 12.19%)d44.95( 85.89%) -0.0000 0.0280 0.1101 -0.0783 -0.0088 -0.0263 0.0950 -0.2430 0.1111 0.0118 0.0029 0.1905 0.0661 -0.0000 -0.0000 -0.0000 -0.0000 -0.1290 -0.0182 -0.0000 -0.0000 -0.0000 0.0000 0.5499 -0.0188 0.6841 -0.2669 182. (0.00008) RY*( 9) C 12 s( 49.91%)p 0.41( 20.43%)d 0.59( 29.65%) 183. (0.00005) RY*(10) C 12 s( 1.92%)p39.09( 75.19%)d11.90( 22.88%) 184. (0.00003) RY*(11) C 12 s( 7.81%)p 6.69( 52.27%)d 5.11( 39.92%) 185. (0.00000) RY*(12) C 12 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 186. (0.00001) RY*(13) C 12 s( 16.89%)p 0.60( 10.20%)d 4.32( 72.91%) 187. (0.00001) RY*(14) C 12 s( 0.33%)p99.99( 56.78%)d99.99( 42.88%) 188. (0.00001) RY*(15) C 12 s( 0.00%)p 1.00( 14.74%)d 5.78( 85.26%) 189. (0.00000) RY*(16) C 12 s( 0.00%)p 1.00( 1.85%)d52.93( 98.15%) 190. (0.00001) RY*(17) C 12 s( 5.29%)p 8.72( 46.18%)d 9.17( 48.52%) 191. (0.00000) RY*(18) C 12 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 192. (0.00001) RY*(19) C 12 s( 14.00%)p 5.09( 71.20%)d 1.06( 14.80%) 193. (0.00000) RY*(20) C 12 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 194. (0.00000) RY*(21) C 12 s( 92.33%)p 0.02( 1.61%)d 0.07( 6.06%) 195. (0.00000) RY*(22) C 12 s( 3.27%)p 2.16( 7.09%)d27.38( 89.64%) 196. (0.00632) RY*( 1) C 13 s( 1.35%)p66.46( 89.45%)d 6.84( 9.20%) 0.0000 -0.0205 0.1117 -0.0158 0.0174 0.0089 -0.2702 -0.0274 -0.0114 -0.0284 0.9012 0.0788 0.0369 0.0000 -0.0000 -0.0000 -0.0000 -0.0326 0.1631 -0.0000 -0.0000 0.0000 -0.0000 -0.0475 0.2432 0.0488 -0.0239 197. (0.00216) RY*( 2) C 13 s( 0.02%)p99.99( 99.57%)d17.77( 0.41%) -0.0000 0.0002 0.0149 0.0030 0.0012 -0.0470 -0.9167 -0.1321 0.2294 -0.0136 -0.2775 -0.0356 0.0679 0.0000 -0.0000 -0.0000 -0.0000 -0.0426 0.0297 -0.0000 -0.0000 0.0000 -0.0000 0.0310 -0.0204 0.0039 -0.0041 198. (0.00115) RY*( 3) C 13 s( 0.00%)p 1.00( 82.72%)d 0.21( 17.28%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0164 0.8777 -0.2141 0.1034 -0.0000 -0.0000 0.1297 -0.0249 -0.3628 0.1539 0.0000 -0.0000 0.0000 -0.0000 199. (0.00086) RY*( 4) C 13 s( 47.97%)p 0.06( 2.75%)d 1.03( 49.28%) -0.0000 0.0094 0.6885 -0.0699 0.0245 -0.0043 -0.0167 0.0674 0.0305 0.0124 0.0749 -0.0408 -0.1197 -0.0000 0.0000 0.0000 0.0000 0.2952 -0.2018 0.0000 0.0000 -0.0000 0.0000 0.4690 -0.3440 0.1158 -0.1150 200. (0.00066) RY*( 5) C 13 s( 0.13%)p99.99( 53.68%)d99.99( 46.19%) 0.0000 0.0006 0.0358 0.0016 0.0006 0.0055 -0.0152 -0.6455 -0.2775 0.0023 -0.0030 -0.1880 -0.0868 -0.0000 0.0000 0.0000 0.0000 0.2618 -0.5209 0.0000 0.0000 -0.0000 0.0000 -0.1400 0.3197 0.0125 -0.0097 201. (0.00036) RY*( 6) C 13 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0079 -0.0293 -0.0068 -0.0052 0.0000 0.0000 0.7139 0.6344 0.2243 0.1915 -0.0000 0.0000 -0.0000 0.0000 202. (0.00017) RY*( 7) C 13 s( 57.41%)p 0.21( 12.14%)d 0.53( 30.45%) -0.0000 0.0017 0.5508 0.5191 -0.0357 -0.0033 0.0820 -0.0604 0.0879 0.0175 -0.1986 0.0940 -0.2338 -0.0000 0.0000 0.0000 0.0000 -0.1956 0.2637 0.0000 0.0000 -0.0000 0.0000 -0.2119 0.3833 -0.0690 -0.0114 203. (0.00012) RY*( 8) C 13 s( 30.27%)p 0.10( 2.92%)d 2.21( 66.80%) 0.0000 -0.0209 -0.2614 0.4827 0.0309 0.0092 -0.0120 -0.0704 0.0091 -0.0277 0.0642 0.1317 0.0417 0.0000 -0.0000 -0.0000 -0.0000 0.3263 0.0599 -0.0000 -0.0000 0.0000 -0.0000 0.5080 0.0594 -0.5198 0.1618 204. (0.00007) RY*( 9) C 13 s( 1.24%)p60.76( 75.28%)d18.95( 23.48%) 205. (0.00005) RY*(10) C 13 s( 20.56%)p 2.60( 53.52%)d 1.26( 25.92%) 206. (0.00001) RY*(11) C 13 s( 0.34%)p99.99( 43.93%)d99.99( 55.74%) 207. (0.00001) RY*(12) C 13 s( 8.04%)p 3.54( 28.47%)d 7.89( 63.49%) 208. (0.00000) RY*(13) C 13 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 209. (0.00001) RY*(14) C 13 s( 16.13%)p 0.97( 15.60%)d 4.23( 68.27%) 210. (0.00000) RY*(15) C 13 s( 93.12%)p 0.03( 2.85%)d 0.04( 4.03%) 211. (0.00000) RY*(16) C 13 s( 0.00%)p 1.00( 1.30%)d75.72( 98.70%) 212. (0.00000) RY*(17) C 13 s( 0.00%)p 1.00( 14.17%)d 6.06( 85.83%) 213. (0.00000) RY*(18) C 13 s( 0.00%)p 1.00( 1.94%)d50.56( 98.06%) 214. (0.00001) RY*(19) C 13 s( 16.43%)p 2.12( 34.75%)d 2.97( 48.82%) 215. (0.00001) RY*(20) C 13 s( 5.55%)p14.79( 82.02%)d 2.24( 12.43%) 216. (0.00000) RY*(21) C 13 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 217. (0.00000) RY*(22) C 13 s( 1.57%)p 2.05( 3.22%)d60.58( 95.21%) 218. (0.00664) RY*( 1) C 14 s( 0.38%)p99.99( 89.33%)d27.18( 10.29%) 0.0000 -0.0221 0.0456 -0.0348 0.0020 -0.0204 0.6643 0.0360 0.0144 -0.0253 0.6659 0.0659 0.0409 0.0000 0.0000 0.0000 0.0000 0.1044 -0.2994 0.0000 0.0000 0.0000 0.0000 0.0016 0.0082 0.0457 -0.0146 219. (0.00219) RY*( 2) C 14 s( 0.21%)p99.99( 99.56%)d 1.04( 0.22%) 0.0000 -0.0008 0.0455 -0.0065 -0.0057 -0.0349 -0.6820 -0.0953 0.1693 0.0335 0.6764 0.0842 -0.1607 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0280 0.0222 0.0248 -0.0142 220. (0.00102) RY*( 3) C 14 s( 0.00%)p 1.00( 82.43%)d 0.21( 17.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.8744 -0.2247 0.0952 0.0000 0.0000 -0.2655 0.1008 -0.2871 0.1123 0.0000 0.0000 0.0000 0.0000 221. (0.00084) RY*( 4) C 14 s( 60.60%)p 0.07( 4.38%)d 0.58( 35.02%) -0.0000 0.0112 0.7763 -0.0528 0.0214 0.0144 0.0972 -0.0588 -0.1538 0.0090 0.0504 0.0049 -0.0665 0.0000 0.0000 0.0000 0.0000 -0.4389 0.3081 0.0000 0.0000 0.0000 0.0000 0.0409 -0.0681 0.1881 -0.1447 222. (0.00055) RY*( 5) C 14 s( 0.62%)p66.98( 41.25%)d94.39( 58.13%) 0.0000 -0.0025 -0.0104 0.0767 0.0125 0.0030 -0.0574 -0.3875 -0.2189 -0.0021 -0.0164 0.4054 0.2156 -0.0000 -0.0000 -0.0000 -0.0000 0.0781 -0.1126 -0.0000 -0.0000 -0.0000 -0.0000 0.3384 -0.6657 -0.0623 0.0303 223. (0.00039) RY*( 6) C 14 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 0.0206 0.0158 -0.0269 0.0000 0.0000 0.5621 0.4690 -0.4954 -0.4660 0.0000 0.0000 0.0000 0.0000 224. (0.00016) RY*( 7) C 14 s( 47.58%)p 0.28( 13.21%)d 0.82( 39.21%) -0.0000 0.0039 0.4085 0.5549 -0.0311 0.0108 -0.1139 0.0682 -0.1682 0.0124 -0.1526 0.0127 -0.2500 0.0000 0.0000 0.0000 0.0000 0.3501 -0.4987 0.0000 0.0000 0.0000 0.0000 -0.0065 0.1321 0.0051 -0.0581 225. (0.00012) RY*( 8) C 14 s( 15.81%)p 0.39( 6.18%)d 4.93( 78.01%) 0.0000 -0.0230 -0.0912 0.3861 -0.0137 -0.0180 0.0536 0.1034 0.0692 -0.0206 0.0415 0.1996 -0.0335 -0.0000 -0.0000 -0.0000 -0.0000 -0.6200 -0.1008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0032 0.0740 -0.5876 0.1866 226. (0.00008) RY*( 9) C 14 s( 36.28%)p 0.71( 25.58%)d 1.05( 38.14%) 227. (0.00005) RY*(10) C 14 s( 2.43%)p37.42( 91.09%)d 2.66( 6.48%) 228. (0.00003) RY*(11) C 14 s( 6.77%)p10.90( 73.81%)d 2.87( 19.42%) 229. (0.00003) RY*(12) C 14 s( 1.34%)p 4.74( 6.35%)d68.98( 92.32%) 230. (0.00001) RY*(13) C 14 s( 21.99%)p 0.79( 17.31%)d 2.76( 60.69%) 231. (0.00000) RY*(14) C 14 s( 7.85%)p 6.49( 50.96%)d 5.25( 41.20%) 232. (0.00000) RY*(15) C 14 s( 1.65%)p38.04( 62.64%)d21.69( 35.71%) 233. (0.00000) RY*(16) C 14 s( 0.00%)p 1.00( 6.73%)d13.85( 93.27%) 234. (0.00000) RY*(17) C 14 s( 0.00%)p 1.00( 9.80%)d 9.21( 90.20%) 235. (0.00000) RY*(18) C 14 s( 0.00%)p 1.00( 1.21%)d81.98( 98.79%) 236. (0.00000) RY*(19) C 14 s( 96.40%)p 0.03( 3.05%)d 0.01( 0.54%) 237. (0.00000) RY*(20) C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 238. (0.00000) RY*(21) C 14 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 239. (0.00000) RY*(22) C 14 s( 0.22%)p70.18( 15.43%)d99.99( 84.35%) 240. (0.00641) RY*( 1) C 15 s( 0.41%)p99.99( 91.67%)d19.19( 7.91%) 0.0000 -0.0192 0.0568 0.0194 0.0125 -0.0277 0.8941 -0.0607 0.0266 0.0058 -0.3322 -0.0380 0.0205 -0.0000 -0.0000 0.0000 -0.0000 -0.0330 0.1368 0.0000 0.0000 0.0000 0.0000 0.0418 -0.2368 0.0357 -0.0145 241. (0.00204) RY*( 2) C 15 s( 1.06%)p90.81( 96.25%)d 2.54( 2.69%) 0.0000 0.0140 0.0957 0.0338 -0.0099 -0.0042 -0.3105 0.0476 -0.0111 -0.0368 -0.8963 0.1873 0.1548 0.0000 0.0000 -0.0000 0.0000 0.0823 -0.1258 -0.0000 -0.0000 0.0000 -0.0000 -0.0532 -0.0200 -0.0322 0.0025 242. (0.00110) RY*( 3) C 15 s( 0.00%)p 1.00( 81.35%)d 0.23( 18.65%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0077 0.8601 0.2708 0.0192 0.0000 -0.0000 -0.3906 0.1205 -0.0455 -0.1317 0.0000 -0.0000 -0.0000 -0.0000 243. (0.00095) RY*( 4) C 15 s( 38.36%)p 0.14( 5.43%)d 1.47( 56.21%) -0.0000 0.0028 0.6167 0.0314 0.0480 0.0067 0.1575 0.0317 -0.1383 -0.0021 0.0912 -0.0313 -0.0038 -0.0000 -0.0000 0.0000 -0.0000 0.3092 -0.2209 0.0000 0.0000 0.0000 0.0000 -0.5457 0.3406 0.0313 -0.0544 244. (0.00053) RY*( 5) C 15 s( 7.01%)p 6.39( 44.82%)d 6.87( 48.17%) 0.0000 0.0014 0.2478 0.0931 -0.0039 0.0059 -0.1419 -0.0610 0.0566 -0.0132 -0.0750 -0.5189 0.3821 -0.0000 -0.0000 0.0000 -0.0000 -0.3427 0.5783 0.0000 0.0000 0.0000 0.0000 -0.1049 0.1330 -0.0311 -0.0122 245. (0.00040) RY*( 6) C 15 s( 0.00%)p 1.00( 11.25%)d 7.89( 88.75%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0087 0.2399 -0.1581 0.1730 -0.0000 -0.0000 0.1787 0.0524 0.7623 0.5213 -0.0000 -0.0000 0.0000 0.0000 246. (0.00026) RY*( 7) C 15 s( 27.39%)p 0.67( 18.42%)d 1.98( 54.19%) -0.0000 0.0136 0.5120 -0.1015 0.0354 0.0188 -0.0779 0.3321 -0.1890 -0.0211 0.0220 -0.1531 -0.0861 0.0000 -0.0000 -0.0000 0.0000 0.1971 0.0342 -0.0000 -0.0000 0.0000 -0.0000 0.6539 -0.1578 0.2040 -0.0883 247. (0.00015) RY*( 8) C 15 s( 30.52%)p 1.09( 33.19%)d 1.19( 36.29%) 0.0000 -0.0138 -0.1149 0.5322 -0.0929 -0.0157 -0.0591 -0.2072 -0.2823 -0.0130 -0.0548 -0.3666 -0.2608 -0.0000 -0.0000 0.0000 -0.0000 0.4279 0.0676 0.0000 0.0000 0.0000 0.0000 0.0377 -0.1515 -0.3756 0.0987 248. (0.00006) RY*( 9) C 15 s( 15.51%)p 3.18( 49.30%)d 2.27( 35.19%) 249. (0.00005) RY*(10) C 15 s( 30.79%)p 1.36( 41.90%)d 0.89( 27.31%) 250. (0.00005) RY*(11) C 15 s( 0.00%)p 1.00( 62.60%)d 0.60( 37.40%) 251. (0.00005) RY*(12) C 15 s( 23.07%)p 1.31( 30.29%)d 2.02( 46.64%) 252. (0.00003) RY*(13) C 15 s( 0.00%)p 1.00( 27.26%)d 2.67( 72.74%) 253. (0.00002) RY*(14) C 15 s( 3.58%)p10.96( 39.30%)d15.93( 57.11%) 254. (0.00000) RY*(15) C 15 s( 92.29%)p 0.07( 6.38%)d 0.01( 1.33%) 255. (0.00000) RY*(16) C 15 s( 0.00%)p 1.00( 3.02%)d32.10( 96.98%) 256. (0.00000) RY*(17) C 15 s( 0.00%)p 1.00( 82.34%)d 0.21( 17.66%) 257. (0.00001) RY*(18) C 15 s( 0.00%)p 1.00( 32.21%)d 2.10( 67.79%) 258. (0.00001) RY*(19) C 15 s( 5.35%)p 9.31( 49.79%)d 8.39( 44.87%) 259. (0.00000) RY*(20) C 15 s( 14.15%)p 0.76( 10.70%)d 5.31( 75.15%) 260. (0.00001) RY*(21) C 15 s( 10.41%)p 6.83( 71.14%)d 1.77( 18.44%) 261. (0.00000) RY*(22) C 15 s( 0.22%)p51.49( 11.53%)d99.99( 88.24%) 262. (0.00078) RY*( 1) H 16 s( 99.78%)p 0.00( 0.22%) -0.0025 0.9989 -0.0017 0.0468 -0.0057 0.0000 263. (0.00020) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 264. (0.00018) RY*( 3) H 16 s( 89.18%)p 0.12( 10.82%) 0.0059 0.0171 0.9442 -0.3209 0.0722 -0.0000 265. (0.00005) RY*( 4) H 16 s( 2.89%)p33.55( 97.11%) 266. (0.00003) RY*( 5) H 16 s( 8.19%)p11.21( 91.81%) 267. (0.00056) RY*( 1) H 17 s( 99.11%)p 0.01( 0.89%) 0.0025 0.9955 0.0057 -0.0397 -0.0857 0.0000 268. (0.00020) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 269. (0.00016) RY*( 3) H 17 s( 92.43%)p 0.08( 7.57%) 0.0047 -0.0293 0.9610 -0.2078 -0.1802 0.0000 270. (0.00005) RY*( 4) H 17 s( 3.81%)p25.25( 96.19%) 271. (0.00005) RY*( 5) H 17 s( 4.69%)p20.31( 95.31%) 272. (0.00047) RY*( 1) H 18 s( 98.32%)p 0.02( 1.68%) 0.0031 0.9915 0.0118 0.0442 -0.1220 0.0000 273. (0.00021) RY*( 2) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 274. (0.00016) RY*( 3) H 18 s( 93.68%)p 0.07( 6.32%) 0.0043 -0.0442 0.9669 0.0611 -0.2438 0.0000 275. (0.00005) RY*( 4) H 18 s( 0.01%)p99.99( 99.99%) 276. (0.00004) RY*( 5) H 18 s( 8.03%)p11.45( 91.97%) 277. (0.00057) RY*( 1) H 19 s( 99.05%)p 0.01( 0.95%) 0.0025 0.9952 0.0053 0.0788 -0.0573 0.0000 278. (0.00020) RY*( 2) H 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 279. (0.00016) RY*( 3) H 19 s( 91.36%)p 0.09( 8.64%) 0.0049 -0.0274 0.9554 0.2935 0.0165 0.0000 280. (0.00005) RY*( 4) H 19 s( 0.89%)p99.99( 99.11%) 281. (0.00004) RY*( 5) H 19 s( 8.74%)p10.44( 91.26%) 282. (0.00079) RY*( 1) H 20 s( 99.33%)p 0.01( 0.67%) -0.0020 0.9966 0.0025 0.0368 -0.0733 0.0000 283. (0.00022) RY*( 2) H 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 284. (0.00016) RY*( 3) H 20 s( 82.92%)p 0.21( 17.08%) 0.0064 -0.0102 0.9105 0.4024 0.0942 -0.0000 285. (0.00004) RY*( 4) H 20 s( 1.32%)p74.91( 98.68%) 286. (0.00005) RY*( 5) H 20 s( 16.48%)p 5.07( 83.52%) 287. (0.00249) RY*( 1) H 21 s( 99.15%)p 0.01( 0.85%) 0.0045 0.9957 -0.0007 -0.0921 -0.0039 0.0000 288. (0.00014) RY*( 2) H 21 s( 7.64%)p12.08( 92.36%) -0.0011 0.0044 0.2765 0.0861 -0.9571 -0.0000 289. (0.00014) RY*( 3) H 21 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 290. (0.00010) RY*( 4) H 21 s( 91.17%)p 0.10( 8.83%) 291. (0.00004) RY*( 5) H 21 s( 2.06%)p47.44( 97.94%) 292. (0.01654) BD*( 1) C 1 - C 2 ( 48.66%) 0.6976* C 1 s( 26.24%)p 2.81( 73.70%)d 0.00( 0.06%) -0.0001 -0.5121 -0.0087 0.0008 0.0001 -0.2544 -0.0193 0.0026 -0.0006 -0.4150 0.0090 0.0011 0.0005 -0.7067 0.0101 0.0020 -0.0021 -0.0060 -0.0003 -0.0131 -0.0022 -0.0150 0.0022 0.0016 0.0017 -0.0126 0.0003 ( 51.34%) -0.7165* C 2 s( 29.70%)p 2.36( 70.21%)d 0.00( 0.09%) -0.0004 -0.5449 -0.0089 0.0057 -0.0003 0.2451 -0.0098 0.0007 0.0019 0.4073 0.0008 -0.0087 0.0001 0.6897 -0.0051 -0.0155 0.0006 -0.0059 -0.0005 -0.0121 0.0010 -0.0202 0.0014 0.0052 -0.0009 -0.0162 0.0016 293. (0.01654) BD*( 1) C 1 - C 6 ( 48.66%) 0.6976* C 1 s( 26.24%)p 2.81( 73.70%)d 0.00( 0.06%) -0.0001 -0.5121 -0.0087 0.0008 0.0001 -0.2544 -0.0193 0.0026 -0.0006 -0.4150 0.0090 0.0011 0.0005 0.7067 -0.0101 -0.0020 0.0021 -0.0060 -0.0003 0.0131 0.0022 0.0150 -0.0022 0.0016 0.0017 -0.0126 0.0003 ( 51.34%) -0.7165* C 6 s( 29.70%)p 2.36( 70.21%)d 0.00( 0.09%) -0.0004 -0.5449 -0.0089 0.0057 -0.0003 0.2451 -0.0098 0.0007 0.0019 0.4073 0.0008 -0.0087 0.0001 -0.6897 0.0051 0.0155 -0.0006 -0.0059 -0.0005 0.0121 -0.0010 0.0202 -0.0014 0.0052 -0.0009 -0.0162 0.0016 294. (0.03035) BD*( 1) C 1 - C 10 ( 50.27%) 0.7090* C 1 s( 27.52%)p 2.63( 72.37%)d 0.00( 0.11%) 0.0003 0.5246 0.0019 0.0014 0.0008 0.2636 0.0088 -0.0014 0.0006 -0.8087 -0.0007 0.0019 0.0020 -0.0000 0.0000 0.0000 -0.0000 -0.0176 -0.0044 -0.0000 -0.0000 -0.0000 0.0000 -0.0222 -0.0038 -0.0164 -0.0005 ( 49.73%) -0.7052* C 10 s( 31.88%)p 2.14( 68.09%)d 0.00( 0.03%) 0.0000 0.5645 -0.0104 -0.0000 -0.0009 -0.2364 0.0059 -0.0011 -0.0004 0.7902 0.0223 -0.0090 -0.0036 -0.0000 -0.0000 0.0000 -0.0000 -0.0028 -0.0076 -0.0000 0.0000 0.0000 -0.0000 -0.0084 -0.0101 -0.0083 -0.0033 295. (0.02244) BD*( 1) C 1 - H 21 ( 40.24%) 0.6344* C 1 s( 20.00%)p 3.99( 79.89%)d 0.01( 0.10%) -0.0002 0.4469 -0.0183 0.0006 -0.0004 -0.8936 -0.0164 -0.0027 0.0008 -0.0021 -0.0089 0.0026 0.0007 -0.0000 0.0000 0.0000 -0.0000 0.0038 0.0015 -0.0000 -0.0000 -0.0000 0.0000 0.0273 0.0003 -0.0167 -0.0016 ( 59.76%) -0.7730* H 21 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0029 0.0005 0.0173 0.0005 0.0000 296. (0.00572) BD*( 1) C 2 - H 3 ( 39.83%) 0.6311* C 2 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) 0.0001 -0.4857 0.0016 -0.0018 -0.0000 0.2829 0.0079 0.0006 0.0006 0.4027 0.0132 0.0005 -0.0005 -0.7216 0.0053 -0.0053 0.0004 -0.0104 0.0016 0.0138 0.0014 0.0205 0.0015 0.0046 -0.0009 -0.0133 -0.0015 ( 60.17%) -0.7757* H 3 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0000 -0.0045 -0.0066 0.0131 297. (0.00889) BD*( 1) C 2 - H 4 ( 40.24%) 0.6343* C 2 s( 23.46%)p 3.26( 76.44%)d 0.00( 0.09%) 0.0000 -0.4844 0.0040 -0.0012 0.0003 -0.8716 -0.0020 -0.0033 -0.0007 -0.0492 0.0081 -0.0028 -0.0001 -0.0433 0.0170 -0.0009 -0.0003 -0.0011 -0.0011 0.0016 -0.0024 -0.0010 0.0012 -0.0267 -0.0015 0.0144 0.0021 ( 59.76%) -0.7731* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 -0.0001 0.0158 0.0015 0.0025 298. (0.00641) BD*( 1) C 2 - H 5 ( 40.12%) 0.6334* C 2 s( 23.20%)p 3.31( 76.71%)d 0.00( 0.09%) 0.0001 -0.4817 0.0016 -0.0025 -0.0001 0.3141 0.0067 0.0011 0.0003 -0.8173 -0.0016 -0.0048 0.0008 -0.0090 0.0148 -0.0021 0.0001 0.0189 0.0004 -0.0029 0.0028 0.0023 -0.0006 0.0192 0.0008 0.0137 0.0024 ( 59.88%) -0.7739* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0010 -0.0001 -0.0050 0.0149 0.0013 299. (0.00572) BD*( 1) C 6 - H 7 ( 39.83%) 0.6311* C 6 s( 23.59%)p 3.24( 76.32%)d 0.00( 0.09%) -0.0001 0.4857 -0.0016 0.0018 0.0000 -0.2829 -0.0079 -0.0006 -0.0006 -0.4027 -0.0132 -0.0005 0.0005 -0.7216 0.0053 -0.0053 0.0004 0.0104 -0.0016 0.0138 0.0014 0.0205 0.0015 -0.0046 0.0009 0.0133 0.0015 ( 60.17%) -0.7757* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0000 0.0045 0.0066 0.0131 300. (0.00641) BD*( 1) C 6 - H 8 ( 40.12%) 0.6334* C 6 s( 23.20%)p 3.31( 76.71%)d 0.00( 0.09%) 0.0001 -0.4817 0.0016 -0.0025 -0.0001 0.3141 0.0067 0.0011 0.0003 -0.8173 -0.0016 -0.0048 0.0008 0.0090 -0.0148 0.0021 -0.0001 0.0189 0.0004 0.0029 -0.0028 -0.0023 0.0006 0.0192 0.0008 0.0137 0.0024 ( 59.88%) -0.7739* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0010 -0.0001 -0.0050 0.0149 -0.0013 301. (0.00889) BD*( 1) C 6 - H 9 ( 40.24%) 0.6343* C 6 s( 23.46%)p 3.26( 76.44%)d 0.00( 0.09%) 0.0000 -0.4844 0.0040 -0.0012 0.0003 -0.8716 -0.0020 -0.0033 -0.0007 -0.0492 0.0081 -0.0028 -0.0001 0.0433 -0.0170 0.0009 0.0003 -0.0011 -0.0011 -0.0016 0.0024 0.0010 -0.0012 -0.0267 -0.0015 0.0144 0.0021 ( 59.76%) -0.7731* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 -0.0001 0.0158 0.0015 -0.0025 302. (0.02646) BD*( 1) C 10 - C 11 ( 49.60%) 0.7043* C 10 s( 33.69%)p 1.97( 66.23%)d 0.00( 0.08%) -0.0000 -0.5804 -0.0070 -0.0001 -0.0005 -0.7943 0.0128 0.0044 -0.0019 0.1766 0.0102 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0087 0.0063 0.0000 -0.0000 -0.0000 0.0000 -0.0098 -0.0142 0.0188 0.0016 ( 50.40%) -0.7099* C 11 s( 36.12%)p 1.77( 63.78%)d 0.00( 0.11%) -0.0001 -0.6010 -0.0038 -0.0005 -0.0012 0.7679 -0.0012 -0.0123 0.0011 -0.2175 0.0245 0.0009 0.0025 0.0000 -0.0000 -0.0000 0.0000 0.0037 0.0066 0.0000 -0.0000 -0.0000 -0.0000 -0.0164 -0.0086 0.0255 -0.0037 303. (0.02293) BD*( 1) C 10 - C 15 ( 49.44%) 0.7031* C 10 s( 34.37%)p 1.91( 65.56%)d 0.00( 0.07%) 0.0000 -0.5862 -0.0071 0.0006 -0.0003 0.5585 -0.0213 -0.0042 0.0011 0.5858 0.0064 -0.0023 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0109 -0.0158 0.0000 -0.0000 -0.0000 0.0000 0.0039 0.0004 0.0177 0.0020 ( 50.56%) -0.7111* C 15 s( 36.31%)p 1.75( 63.58%)d 0.00( 0.11%) -0.0001 -0.6026 0.0038 -0.0008 -0.0015 -0.5205 -0.0141 0.0099 -0.0033 -0.6032 0.0248 0.0085 0.0012 0.0000 0.0000 -0.0000 0.0000 -0.0169 -0.0106 -0.0000 -0.0000 -0.0000 -0.0000 -0.0035 0.0032 0.0257 -0.0036 304. (0.33604) BD*( 2) C 10 - C 15 ( 51.03%) 0.7144* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0066 0.0145 0.0033 0.0000 0.0000 0.0001 -0.0052 -0.0147 -0.0087 0.0000 0.0000 0.0000 0.0000 ( 48.97%) -0.6998* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0158 0.0036 0.0000 0.0000 0.0168 0.0032 0.0050 0.0016 0.0000 0.0000 0.0000 0.0000 305. (0.01559) BD*( 1) C 11 - C 12 ( 49.77%) 0.7055* C 11 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0000 -0.5984 -0.0174 0.0001 -0.0003 -0.2541 0.0436 -0.0020 0.0005 0.7576 -0.0045 -0.0090 0.0005 0.0000 -0.0000 -0.0000 0.0000 0.0042 0.0075 0.0000 -0.0000 -0.0000 -0.0000 0.0165 0.0081 0.0250 -0.0039 ( 50.23%) -0.7088* C 12 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) -0.0000 -0.5996 0.0114 0.0010 -0.0002 0.2073 0.0349 -0.0081 0.0024 -0.7707 0.0286 0.0100 -0.0014 -0.0000 0.0000 0.0000 0.0000 0.0141 0.0045 0.0000 0.0000 0.0000 -0.0000 0.0110 0.0100 0.0257 -0.0041 306. (0.32712) BD*( 2) C 11 - C 12 ( 49.60%) 0.7043* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.9996 -0.0117 -0.0174 -0.0024 0.0000 -0.0000 0.0073 -0.0024 0.0124 0.0075 -0.0000 0.0000 -0.0000 -0.0000 ( 50.40%) -0.7099* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.9996 -0.0162 -0.0155 -0.0017 -0.0000 -0.0000 0.0119 0.0033 -0.0095 -0.0057 0.0000 -0.0000 -0.0000 0.0000 307. (0.01543) BD*( 1) C 11 - H 20 ( 39.84%) 0.6312* C 11 s( 27.90%)p 2.58( 72.05%)d 0.00( 0.04%) 0.0004 -0.5280 0.0171 0.0007 0.0014 -0.5866 -0.0030 -0.0014 0.0011 -0.6134 -0.0133 0.0008 0.0018 0.0000 -0.0000 -0.0000 0.0000 -0.0130 -0.0121 0.0000 -0.0000 -0.0000 -0.0000 0.0031 -0.0011 0.0099 0.0029 ( 60.16%) -0.7756* H 20 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 0.0141 0.0146 0.0000 308. (0.01648) BD*( 1) C 12 - C 13 ( 49.94%) 0.7067* C 12 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) -0.0001 -0.5981 0.0122 0.0002 0.0001 0.5217 0.0164 -0.0119 0.0024 0.6055 -0.0424 -0.0047 -0.0009 -0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0105 0.0000 0.0000 0.0000 -0.0000 -0.0043 0.0027 0.0253 -0.0039 ( 50.06%) -0.7076* C 13 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) -0.0000 -0.5969 0.0111 0.0001 -0.0004 -0.5668 0.0432 -0.0040 0.0004 -0.5648 -0.0128 -0.0126 -0.0018 0.0000 -0.0000 -0.0000 -0.0000 -0.0171 -0.0103 -0.0000 -0.0000 0.0000 -0.0000 0.0061 -0.0011 0.0255 -0.0050 309. (0.01416) BD*( 1) C 12 - H 19 ( 39.77%) 0.6307* C 12 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) 0.0004 -0.5299 -0.0196 -0.0010 0.0002 -0.8260 -0.0160 -0.0014 0.0019 0.1893 0.0038 0.0004 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0058 0.0052 0.0000 0.0000 0.0000 -0.0000 -0.0155 -0.0093 0.0062 0.0047 ( 60.23%) -0.7761* H 19 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0010 0.0202 -0.0043 -0.0000 310. (0.01637) BD*( 1) C 13 - C 14 ( 50.05%) 0.7075* C 13 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.11%) 0.0000 0.5976 -0.0118 -0.0008 0.0003 -0.7843 0.0289 -0.0103 -0.0009 0.1558 0.0350 0.0081 0.0017 -0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0030 0.0000 0.0000 -0.0000 0.0000 0.0134 0.0100 -0.0259 0.0053 ( 49.95%) -0.7067* C 14 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5986 -0.0129 -0.0002 -0.0001 0.7692 -0.0102 0.0127 0.0015 -0.2155 0.0445 0.0025 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0177 0.0084 -0.0255 0.0046 311. (0.33327) BD*( 2) C 13 - C 14 ( 49.49%) 0.7035* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0200 0.0164 -0.0019 -0.0000 -0.0000 0.0093 0.0060 -0.0116 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.51%) -0.7107* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0182 0.0168 -0.0014 -0.0000 -0.0000 -0.0136 -0.0071 -0.0060 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 312. (0.01420) BD*( 1) C 13 - H 18 ( 39.72%) 0.6303* C 13 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0004 0.5335 0.0189 0.0007 -0.0007 0.2452 0.0042 -0.0002 -0.0006 -0.8088 -0.0145 0.0010 0.0021 -0.0000 0.0000 0.0000 0.0000 -0.0094 -0.0055 0.0000 0.0000 -0.0000 0.0000 -0.0136 -0.0085 -0.0066 -0.0045 ( 60.28%) -0.7764* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0060 0.0199 -0.0000 313. (0.01572) BD*( 1) C 14 - C 15 ( 50.22%) 0.7086* C 14 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) 0.0000 0.5985 -0.0102 -0.0010 0.0004 -0.2533 0.0447 0.0014 0.0012 0.7578 -0.0050 0.0133 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.0077 -0.0257 0.0046 ( 49.78%) -0.7056* C 15 s( 35.73%)p 1.80( 64.17%)d 0.00( 0.11%) -0.0000 0.5975 -0.0167 0.0000 -0.0000 0.2040 0.0348 -0.0076 0.0016 -0.7732 0.0286 0.0077 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0134 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0098 -0.0250 0.0042 314. (0.01397) BD*( 1) C 14 - H 17 ( 39.75%) 0.6305* C 14 s( 28.19%)p 2.55( 71.76%)d 0.00( 0.04%) -0.0004 0.5306 0.0190 0.0009 -0.0003 -0.5840 -0.0114 0.0007 0.0013 -0.6134 -0.0115 0.0012 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0169 0.0101 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0008 -0.0062 -0.0047 ( 60.25%) -0.7762* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 0.0142 0.0148 -0.0000 315. (0.01551) BD*( 1) C 15 - H 16 ( 39.84%) 0.6312* C 15 s( 27.81%)p 2.59( 72.14%)d 0.00( 0.04%) -0.0004 0.5271 0.0168 -0.0011 -0.0015 -0.8281 -0.0107 0.0003 0.0021 0.1884 0.0084 -0.0020 -0.0013 -0.0000 -0.0000 0.0000 -0.0000 -0.0081 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0118 0.0107 -0.0097 -0.0029 ( 60.16%) -0.7756* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0008 0.0199 -0.0046 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 34.5 58.7 35.0 56.1 1.6 -- -- -- 2. BD ( 1) C 1 - C 6 145.5 58.7 145.0 56.1 1.6 -- -- -- 3. BD ( 1) C 1 - C 10 90.0 287.3 90.0 288.6 1.3 90.0 106.2 1.1 6. BD ( 1) C 2 - H 4 87.1 3.3 88.2 2.9 1.2 -- -- -- 10. BD ( 1) C 6 - H 9 92.9 3.3 91.8 2.9 1.2 -- -- -- 13. BD ( 2) C 10 - C 15 90.0 227.9 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 2) C 11 - C 12 90.0 286.9 0.0 0.0 90.0 0.0 0.0 90.0 17. BD ( 1) C 12 - C 13 90.0 227.1 -- -- -- 90.0 48.3 1.2 19. BD ( 1) C 13 - C 14 90.0 166.5 90.0 165.3 1.2 90.0 347.8 1.3 20. BD ( 2) C 13 - C 14 90.0 166.5 0.0 0.0 90.0 0.0 0.0 90.0 22. BD ( 1) C 14 - C 15 90.0 106.6 90.0 105.0 1.6 -- -- -- 304. BD*( 2) C 10 - C 15 90.0 227.9 0.0 0.0 90.0 0.0 0.0 90.0 306. BD*( 2) C 11 - C 12 90.0 286.9 0.0 0.0 90.0 0.0 0.0 90.0 311. BD*( 2) C 13 - C 14 90.0 166.5 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 93. RY*( 1) C 6 1.07 1.32 0.034 1. BD ( 1) C 1 - C 2 /132. RY*( 3) C 10 1.09 1.31 0.034 1. BD ( 1) C 1 - C 2 /293. BD*( 1) C 1 - C 6 0.66 0.97 0.023 1. BD ( 1) C 1 - C 2 /294. BD*( 1) C 1 - C 10 1.13 1.02 0.030 1. BD ( 1) C 1 - C 2 /299. BD*( 1) C 6 - H 7 1.69 1.01 0.037 1. BD ( 1) C 1 - C 2 /303. BD*( 1) C 10 - C 15 1.49 1.17 0.037 1. BD ( 1) C 1 - C 2 /304. BD*( 2) C 10 - C 15 2.05 0.64 0.035 2. BD ( 1) C 1 - C 6 / 56. RY*( 1) C 2 1.07 1.32 0.034 2. BD ( 1) C 1 - C 6 /132. RY*( 3) C 10 1.09 1.31 0.034 2. BD ( 1) C 1 - C 6 /292. BD*( 1) C 1 - C 2 0.66 0.97 0.023 2. BD ( 1) C 1 - C 6 /294. BD*( 1) C 1 - C 10 1.13 1.02 0.030 2. BD ( 1) C 1 - C 6 /296. BD*( 1) C 2 - H 3 1.69 1.01 0.037 2. BD ( 1) C 1 - C 6 /303. BD*( 1) C 10 - C 15 1.49 1.17 0.037 2. BD ( 1) C 1 - C 6 /304. BD*( 2) C 10 - C 15 2.05 0.64 0.035 3. BD ( 1) C 1 - C 10 /152. RY*( 1) C 11 1.41 1.94 0.047 3. BD ( 1) C 1 - C 10 /240. RY*( 1) C 15 1.73 1.94 0.052 3. BD ( 1) C 1 - C 10 /292. BD*( 1) C 1 - C 2 0.87 0.98 0.026 3. BD ( 1) C 1 - C 10 /293. BD*( 1) C 1 - C 6 0.87 0.98 0.026 3. BD ( 1) C 1 - C 10 /298. BD*( 1) C 2 - H 5 1.36 1.01 0.033 3. BD ( 1) C 1 - C 10 /300. BD*( 1) C 6 - H 8 1.36 1.01 0.033 3. BD ( 1) C 1 - C 10 /302. BD*( 1) C 10 - C 11 2.12 1.18 0.045 3. BD ( 1) C 1 - C 10 /303. BD*( 1) C 10 - C 15 2.08 1.18 0.044 3. BD ( 1) C 1 - C 10 /305. BD*( 1) C 11 - C 12 2.38 1.19 0.048 3. BD ( 1) C 1 - C 10 /313. BD*( 1) C 14 - C 15 2.35 1.18 0.047 4. BD ( 1) C 1 - H 21 /297. BD*( 1) C 2 - H 4 3.06 0.88 0.047 4. BD ( 1) C 1 - H 21 /301. BD*( 1) C 6 - H 9 3.06 0.88 0.047 4. BD ( 1) C 1 - H 21 /302. BD*( 1) C 10 - C 11 4.87 1.05 0.064 5. BD ( 1) C 2 - H 3 / 34. RY*( 1) C 1 0.68 1.37 0.027 5. BD ( 1) C 2 - H 3 /293. BD*( 1) C 1 - C 6 3.14 0.87 0.047 6. BD ( 1) C 2 - H 4 / 35. RY*( 2) C 1 0.61 1.47 0.027 6. BD ( 1) C 2 - H 4 /295. BD*( 1) C 1 - H 21 2.59 0.89 0.043 7. BD ( 1) C 2 - H 5 /294. BD*( 1) C 1 - C 10 3.05 0.92 0.047 8. BD ( 1) C 6 - H 7 / 34. RY*( 1) C 1 0.68 1.37 0.027 8. BD ( 1) C 6 - H 7 /292. BD*( 1) C 1 - C 2 3.14 0.87 0.047 9. BD ( 1) C 6 - H 8 /294. BD*( 1) C 1 - C 10 3.05 0.92 0.047 10. BD ( 1) C 6 - H 9 / 35. RY*( 2) C 1 0.61 1.47 0.027 10. BD ( 1) C 6 - H 9 /295. BD*( 1) C 1 - H 21 2.59 0.89 0.043 11. BD ( 1) C 10 - C 11 / 34. RY*( 1) C 1 1.69 1.57 0.046 11. BD ( 1) C 10 - C 11 /131. RY*( 2) C 10 0.54 1.84 0.028 11. BD ( 1) C 10 - C 11 /174. RY*( 1) C 12 1.49 1.94 0.048 11. BD ( 1) C 10 - C 11 /175. RY*( 2) C 12 1.41 2.01 0.048 11. BD ( 1) C 10 - C 11 /240. RY*( 1) C 15 1.10 2.02 0.042 11. BD ( 1) C 10 - C 11 /294. BD*( 1) C 1 - C 10 2.03 1.11 0.042 11. BD ( 1) C 10 - C 11 /295. BD*( 1) C 1 - H 21 0.77 1.08 0.026 11. BD ( 1) C 10 - C 11 /303. BD*( 1) C 10 - C 15 3.26 1.26 0.057 11. BD ( 1) C 10 - C 11 /305. BD*( 1) C 11 - C 12 3.36 1.27 0.058 11. BD ( 1) C 10 - C 11 /307. BD*( 1) C 11 - H 20 1.10 1.12 0.031 11. BD ( 1) C 10 - C 11 /309. BD*( 1) C 12 - H 19 2.24 1.12 0.045 11. BD ( 1) C 10 - C 11 /315. BD*( 1) C 15 - H 16 2.72 1.12 0.049 12. BD ( 1) C 10 - C 15 / 34. RY*( 1) C 1 1.40 1.57 0.042 12. BD ( 1) C 10 - C 15 /152. RY*( 1) C 11 1.02 2.03 0.041 12. BD ( 1) C 10 - C 15 /218. RY*( 1) C 14 1.43 1.95 0.047 12. BD ( 1) C 10 - C 15 /219. RY*( 2) C 14 1.39 2.02 0.048 12. BD ( 1) C 10 - C 15 /292. BD*( 1) C 1 - C 2 0.55 1.07 0.022 12. BD ( 1) C 10 - C 15 /293. BD*( 1) C 1 - C 6 0.55 1.07 0.022 12. BD ( 1) C 10 - C 15 /294. BD*( 1) C 1 - C 10 2.10 1.11 0.043 12. BD ( 1) C 10 - C 15 /302. BD*( 1) C 10 - C 11 3.40 1.26 0.058 12. BD ( 1) C 10 - C 15 /307. BD*( 1) C 11 - H 20 2.76 1.13 0.050 12. BD ( 1) C 10 - C 15 /313. BD*( 1) C 14 - C 15 3.28 1.26 0.058 12. BD ( 1) C 10 - C 15 /314. BD*( 1) C 14 - H 17 2.17 1.13 0.044 12. BD ( 1) C 10 - C 15 /315. BD*( 1) C 15 - H 16 1.15 1.12 0.032 13. BD ( 2) C 10 - C 15 /155. RY*( 4) C 11 1.69 0.78 0.036 13. BD ( 2) C 10 - C 15 /220. RY*( 3) C 14 1.32 0.67 0.029 13. BD ( 2) C 10 - C 15 /292. BD*( 1) C 1 - C 2 2.61 0.62 0.039 13. BD ( 2) C 10 - C 15 /293. BD*( 1) C 1 - C 6 2.61 0.62 0.039 13. BD ( 2) C 10 - C 15 /306. BD*( 2) C 11 - C 12 19.42 0.28 0.066 13. BD ( 2) C 10 - C 15 /311. BD*( 2) C 13 - C 14 21.63 0.28 0.069 14. BD ( 1) C 11 - C 12 /130. RY*( 1) C 10 1.87 1.93 0.054 14. BD ( 1) C 11 - C 12 /131. RY*( 2) C 10 0.88 1.84 0.036 14. BD ( 1) C 11 - C 12 /196. RY*( 1) C 13 1.16 1.98 0.043 14. BD ( 1) C 11 - C 12 /197. RY*( 2) C 13 1.32 2.05 0.047 14. BD ( 1) C 11 - C 12 /294. BD*( 1) C 1 - C 10 3.50 1.12 0.056 14. BD ( 1) C 11 - C 12 /302. BD*( 1) C 10 - C 11 3.69 1.27 0.061 14. BD ( 1) C 11 - C 12 /307. BD*( 1) C 11 - H 20 1.05 1.13 0.031 14. BD ( 1) C 11 - C 12 /308. BD*( 1) C 12 - C 13 2.79 1.27 0.053 14. BD ( 1) C 11 - C 12 /309. BD*( 1) C 12 - H 19 0.99 1.13 0.030 14. BD ( 1) C 11 - C 12 /312. BD*( 1) C 13 - H 18 2.48 1.13 0.047 15. BD ( 2) C 11 - C 12 /132. RY*( 3) C 10 0.62 0.96 0.024 15. BD ( 2) C 11 - C 12 /198. RY*( 3) C 13 1.24 0.67 0.028 15. BD ( 2) C 11 - C 12 /304. BD*( 2) C 10 - C 15 21.20 0.29 0.070 15. BD ( 2) C 11 - C 12 /311. BD*( 2) C 13 - C 14 19.63 0.28 0.067 16. BD ( 1) C 11 - H 20 /130. RY*( 1) C 10 1.80 1.75 0.050 16. BD ( 1) C 11 - H 20 /131. RY*( 2) C 10 0.51 1.66 0.026 16. BD ( 1) C 11 - H 20 /134. RY*( 5) C 10 0.76 3.18 0.044 16. BD ( 1) C 11 - H 20 /174. RY*( 1) C 12 1.31 1.76 0.043 16. BD ( 1) C 11 - H 20 /302. BD*( 1) C 10 - C 11 0.88 1.08 0.028 16. BD ( 1) C 11 - H 20 /303. BD*( 1) C 10 - C 15 4.64 1.09 0.063 16. BD ( 1) C 11 - H 20 /305. BD*( 1) C 11 - C 12 0.64 1.09 0.024 16. BD ( 1) C 11 - H 20 /308. BD*( 1) C 12 - C 13 3.82 1.09 0.058 16. BD ( 1) C 11 - H 20 /309. BD*( 1) C 12 - H 19 0.51 0.95 0.020 17. BD ( 1) C 12 - C 13 /152. RY*( 1) C 11 1.10 2.03 0.042 17. BD ( 1) C 12 - C 13 /153. RY*( 2) C 11 1.76 1.88 0.052 17. BD ( 1) C 12 - C 13 /218. RY*( 1) C 14 1.27 1.95 0.045 17. BD ( 1) C 12 - C 13 /219. RY*( 2) C 14 1.29 2.02 0.046 17. BD ( 1) C 12 - C 13 /305. BD*( 1) C 11 - C 12 2.86 1.27 0.054 17. BD ( 1) C 12 - C 13 /307. BD*( 1) C 11 - H 20 2.57 1.13 0.048 17. BD ( 1) C 12 - C 13 /309. BD*( 1) C 12 - H 19 0.96 1.13 0.029 17. BD ( 1) C 12 - C 13 /310. BD*( 1) C 13 - C 14 2.78 1.27 0.053 17. BD ( 1) C 12 - C 13 /312. BD*( 1) C 13 - H 18 0.98 1.13 0.030 17. BD ( 1) C 12 - C 13 /314. BD*( 1) C 14 - H 17 2.59 1.13 0.048 18. BD ( 1) C 12 - H 19 /152. RY*( 1) C 11 1.57 1.85 0.048 18. BD ( 1) C 12 - H 19 /156. RY*( 5) C 11 0.72 2.42 0.037 18. BD ( 1) C 12 - H 19 /196. RY*( 1) C 13 1.47 1.80 0.046 18. BD ( 1) C 12 - H 19 /302. BD*( 1) C 10 - C 11 4.03 1.08 0.059 18. BD ( 1) C 12 - H 19 /305. BD*( 1) C 11 - C 12 0.58 1.09 0.023 18. BD ( 1) C 12 - H 19 /307. BD*( 1) C 11 - H 20 0.51 0.95 0.020 18. BD ( 1) C 12 - H 19 /308. BD*( 1) C 12 - C 13 0.56 1.09 0.022 18. BD ( 1) C 12 - H 19 /310. BD*( 1) C 13 - C 14 3.73 1.09 0.057 19. BD ( 1) C 13 - C 14 /174. RY*( 1) C 12 1.24 1.95 0.044 19. BD ( 1) C 13 - C 14 /175. RY*( 2) C 12 1.29 2.02 0.046 19. BD ( 1) C 13 - C 14 /240. RY*( 1) C 15 1.04 2.02 0.041 19. BD ( 1) C 13 - C 14 /241. RY*( 2) C 15 1.72 1.82 0.050 19. BD ( 1) C 13 - C 14 /308. BD*( 1) C 12 - C 13 2.78 1.27 0.053 19. BD ( 1) C 13 - C 14 /309. BD*( 1) C 12 - H 19 2.55 1.13 0.048 19. BD ( 1) C 13 - C 14 /312. BD*( 1) C 13 - H 18 1.00 1.13 0.030 19. BD ( 1) C 13 - C 14 /313. BD*( 1) C 14 - C 15 2.82 1.27 0.054 19. BD ( 1) C 13 - C 14 /314. BD*( 1) C 14 - H 17 0.99 1.13 0.030 19. BD ( 1) C 13 - C 14 /315. BD*( 1) C 15 - H 16 2.59 1.13 0.048 20. BD ( 2) C 13 - C 14 /176. RY*( 3) C 12 0.91 0.71 0.025 20. BD ( 2) C 13 - C 14 /242. RY*( 3) C 15 0.68 0.77 0.022 20. BD ( 2) C 13 - C 14 /245. RY*( 6) C 15 0.53 2.77 0.037 20. BD ( 2) C 13 - C 14 /304. BD*( 2) C 10 - C 15 18.99 0.29 0.066 20. BD ( 2) C 13 - C 14 /306. BD*( 2) C 11 - C 12 20.70 0.28 0.068 21. BD ( 1) C 13 - H 18 /174. RY*( 1) C 12 1.54 1.76 0.047 21. BD ( 1) C 13 - H 18 /218. RY*( 1) C 14 1.50 1.77 0.046 21. BD ( 1) C 13 - H 18 /305. BD*( 1) C 11 - C 12 3.86 1.09 0.058 21. BD ( 1) C 13 - H 18 /308. BD*( 1) C 12 - C 13 0.61 1.09 0.023 21. BD ( 1) C 13 - H 18 /310. BD*( 1) C 13 - C 14 0.62 1.09 0.023 21. BD ( 1) C 13 - H 18 /313. BD*( 1) C 14 - C 15 3.81 1.09 0.058 22. BD ( 1) C 14 - C 15 /130. RY*( 1) C 10 1.06 1.93 0.041 22. BD ( 1) C 14 - C 15 /131. RY*( 2) C 10 1.53 1.84 0.048 22. BD ( 1) C 14 - C 15 /196. RY*( 1) C 13 1.18 1.98 0.043 22. BD ( 1) C 14 - C 15 /197. RY*( 2) C 13 1.35 2.05 0.047 22. BD ( 1) C 14 - C 15 /294. BD*( 1) C 1 - C 10 3.53 1.11 0.056 22. BD ( 1) C 14 - C 15 /303. BD*( 1) C 10 - C 15 3.57 1.27 0.060 22. BD ( 1) C 14 - C 15 /310. BD*( 1) C 13 - C 14 2.78 1.27 0.053 22. BD ( 1) C 14 - C 15 /312. BD*( 1) C 13 - H 18 2.53 1.13 0.048 22. BD ( 1) C 14 - C 15 /314. BD*( 1) C 14 - H 17 0.97 1.13 0.030 22. BD ( 1) C 14 - C 15 /315. BD*( 1) C 15 - H 16 1.00 1.13 0.030 23. BD ( 1) C 14 - H 17 /196. RY*( 1) C 13 1.47 1.80 0.046 23. BD ( 1) C 14 - H 17 /240. RY*( 1) C 15 1.57 1.84 0.048 23. BD ( 1) C 14 - H 17 /244. RY*( 5) C 15 0.65 2.35 0.035 23. BD ( 1) C 14 - H 17 /303. BD*( 1) C 10 - C 15 3.99 1.09 0.059 23. BD ( 1) C 14 - H 17 /308. BD*( 1) C 12 - C 13 3.76 1.09 0.057 23. BD ( 1) C 14 - H 17 /310. BD*( 1) C 13 - C 14 0.59 1.09 0.023 23. BD ( 1) C 14 - H 17 /313. BD*( 1) C 14 - C 15 0.58 1.09 0.022 24. BD ( 1) C 15 - H 16 /130. RY*( 1) C 10 2.01 1.74 0.053 24. BD ( 1) C 15 - H 16 /135. RY*( 6) C 10 0.50 2.87 0.034 24. BD ( 1) C 15 - H 16 /218. RY*( 1) C 14 1.28 1.77 0.043 24. BD ( 1) C 15 - H 16 /302. BD*( 1) C 10 - C 11 4.80 1.08 0.064 24. BD ( 1) C 15 - H 16 /303. BD*( 1) C 10 - C 15 0.85 1.09 0.027 24. BD ( 1) C 15 - H 16 /310. BD*( 1) C 13 - C 14 3.75 1.09 0.057 24. BD ( 1) C 15 - H 16 /313. BD*( 1) C 14 - C 15 0.61 1.08 0.023 25. CR ( 1) C 1 /130. RY*( 1) C 10 1.04 11.28 0.097 25. CR ( 1) C 1 /290. RY*( 4) H 21 0.59 12.39 0.076 25. CR ( 1) C 1 /302. BD*( 1) C 10 - C 11 0.66 10.61 0.075 25. CR ( 1) C 1 /303. BD*( 1) C 10 - C 15 0.56 10.62 0.069 26. CR ( 1) C 2 / 35. RY*( 2) C 1 0.94 10.99 0.091 27. CR ( 1) C 6 / 35. RY*( 2) C 1 0.94 10.99 0.091 28. CR ( 1) C 10 / 36. RY*( 3) C 1 0.57 11.09 0.071 28. CR ( 1) C 10 / 39. RY*( 6) C 1 0.55 11.60 0.071 28. CR ( 1) C 10 /153. RY*( 2) C 11 1.25 11.22 0.106 28. CR ( 1) C 10 /241. RY*( 2) C 15 1.30 11.15 0.107 28. CR ( 1) C 10 /305. BD*( 1) C 11 - C 12 0.71 10.61 0.078 28. CR ( 1) C 10 /313. BD*( 1) C 14 - C 15 0.73 10.60 0.079 29. CR ( 1) C 11 /131. RY*( 2) C 10 2.45 11.17 0.148 29. CR ( 1) C 11 /175. RY*( 2) C 12 1.66 11.35 0.122 29. CR ( 1) C 11 /294. BD*( 1) C 1 - C 10 0.77 10.44 0.081 29. CR ( 1) C 11 /303. BD*( 1) C 10 - C 15 0.79 10.60 0.082 29. CR ( 1) C 11 /308. BD*( 1) C 12 - C 13 0.74 10.60 0.079 30. CR ( 1) C 12 /153. RY*( 2) C 11 1.31 11.22 0.108 30. CR ( 1) C 12 /197. RY*( 2) C 13 1.47 11.38 0.115 30. CR ( 1) C 12 /302. BD*( 1) C 10 - C 11 0.82 10.60 0.084 30. CR ( 1) C 12 /310. BD*( 1) C 13 - C 14 0.69 10.61 0.077 31. CR ( 1) C 13 /175. RY*( 2) C 12 1.36 11.35 0.111 31. CR ( 1) C 13 /219. RY*( 2) C 14 1.42 11.35 0.113 31. CR ( 1) C 13 /305. BD*( 1) C 11 - C 12 0.75 10.60 0.080 31. CR ( 1) C 13 /313. BD*( 1) C 14 - C 15 0.73 10.60 0.079 32. CR ( 1) C 14 /197. RY*( 2) C 13 1.52 11.38 0.117 32. CR ( 1) C 14 /241. RY*( 2) C 15 1.48 11.15 0.115 32. CR ( 1) C 14 /303. BD*( 1) C 10 - C 15 0.81 10.60 0.083 32. CR ( 1) C 14 /308. BD*( 1) C 12 - C 13 0.69 10.60 0.077 33. CR ( 1) C 15 /130. RY*( 1) C 10 0.92 11.26 0.091 33. CR ( 1) C 15 /131. RY*( 2) C 10 1.16 11.17 0.101 33. CR ( 1) C 15 /133. RY*( 4) C 10 0.56 11.24 0.071 33. CR ( 1) C 15 /219. RY*( 2) C 14 1.58 11.35 0.119 33. CR ( 1) C 15 /294. BD*( 1) C 1 - C 10 0.82 10.44 0.083 33. CR ( 1) C 15 /302. BD*( 1) C 10 - C 11 0.85 10.59 0.085 33. CR ( 1) C 15 /310. BD*( 1) C 13 - C 14 0.73 10.60 0.079 304. BD*( 2) C 10 - C 15 /132. RY*( 3) C 10 0.65 0.67 0.045 304. BD*( 2) C 10 - C 15 /155. RY*( 4) C 11 0.61 0.49 0.038 304. BD*( 2) C 10 - C 15 /242. RY*( 3) C 15 2.75 0.48 0.079 304. BD*( 2) C 10 - C 15 /292. BD*( 1) C 1 - C 2 1.12 0.33 0.041 304. BD*( 2) C 10 - C 15 /293. BD*( 1) C 1 - C 6 1.12 0.33 0.041 306. BD*( 2) C 11 - C 12 /155. RY*( 4) C 11 1.49 0.50 0.060 306. BD*( 2) C 11 - C 12 /176. RY*( 3) C 12 2.51 0.43 0.072 306. BD*( 2) C 11 - C 12 /193. RY*( 20) C 12 0.87 0.41 0.042 311. BD*( 2) C 13 - C 14 /198. RY*( 3) C 13 2.59 0.39 0.069 311. BD*( 2) C 13 - C 14 /208. RY*( 13) C 13 0.68 0.39 0.035 311. BD*( 2) C 13 - C 14 /220. RY*( 3) C 14 2.36 0.39 0.066 311. BD*( 2) C 13 - C 14 /237. RY*( 20) C 14 0.76 0.40 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H12) 1. BD ( 1) C 1 - C 2 1.97721 -0.59359 304(v),299(v),303(v),294(g) 132(v),93(v),293(g) 2. BD ( 1) C 1 - C 6 1.97721 -0.59359 304(v),296(v),303(v),294(g) 132(v),56(v),292(g) 3. BD ( 1) C 1 - C 10 1.97116 -0.60781 305(v),313(v),302(g),303(g) 240(v),152(v),298(v),300(v) 292(g),293(g) 4. BD ( 1) C 1 - H 21 1.96897 -0.47484 302(v),297(v),301(v) 5. BD ( 1) C 2 - H 3 1.98898 -0.49349 293(v),34(v) 6. BD ( 1) C 2 - H 4 1.98852 -0.49580 295(v),35(v) 7. BD ( 1) C 2 - H 5 1.98806 -0.49408 294(v) 8. BD ( 1) C 6 - H 7 1.98898 -0.49349 292(v),34(v) 9. BD ( 1) C 6 - H 8 1.98806 -0.49408 294(v) 10. BD ( 1) C 6 - H 9 1.98852 -0.49580 295(v),35(v) 11. BD ( 1) C 10 - C 11 1.97135 -0.68590 305(g),303(g),315(v),309(v) 294(g),34(v),174(v),175(v) 240(v),307(g),295(v),131(g) 12. BD ( 1) C 10 - C 15 1.97259 -0.68824 302(g),313(g),307(v),314(v) 294(g),218(v),34(v),219(v) 315(g),152(v),292(v),293(v) 13. BD ( 2) C 10 - C 15 1.65357 -0.24352 311(v),306(v),292(v),293(v) 155(v),220(v) 14. BD ( 1) C 11 - C 12 1.97807 -0.69317 302(g),294(v),308(g),312(v) 130(v),197(v),196(v),307(g) 309(g),131(v) 15. BD ( 2) C 11 - C 12 1.67535 -0.24726 304(v),311(v),198(v),132(v) 16. BD ( 1) C 11 - H 20 1.97774 -0.50987 303(v),308(v),130(v),174(v) 302(g),134(v),305(g),131(v) 309(v) 17. BD ( 1) C 12 - C 13 1.97863 -0.69221 305(g),310(g),314(v),307(v) 153(v),219(v),218(v),152(v) 312(g),309(g) 18. BD ( 1) C 12 - H 19 1.97943 -0.51103 302(v),310(v),152(v),196(v) 156(v),305(g),308(g),307(v) 19. BD ( 1) C 13 - C 14 1.97857 -0.69364 313(g),308(g),315(v),309(v) 241(v),175(v),174(v),240(v) 312(g),314(g) 20. BD ( 2) C 13 - C 14 1.67272 -0.24720 306(v),304(v),176(v),242(v) 245(v) 21. BD ( 1) C 13 - H 18 1.97949 -0.51183 305(v),313(v),174(v),218(v) 310(g),308(g) 22. BD ( 1) C 14 - C 15 1.97789 -0.69149 303(g),294(v),310(g),312(v) 131(v),197(v),196(v),130(v) 315(g),314(g) 23. BD ( 1) C 14 - H 17 1.97931 -0.51127 303(v),308(v),240(v),196(v) 244(v),310(g),313(g) 24. BD ( 1) C 15 - H 16 1.97819 -0.50831 302(v),310(v),130(v),218(v) 303(g),313(g),135(v) 25. CR ( 1) C 1 1.99919 -10.03930 130(v),302(v),290(v),303(v) 26. CR ( 1) C 2 1.99933 -10.01699 35(v) 27. CR ( 1) C 6 1.99933 -10.01699 35(v) 28. CR ( 1) C 10 1.99899 -10.02874 241(v),153(v),313(v),305(v) 36(v),39(v) 29. CR ( 1) C 11 1.99903 -10.02062 131(v),175(v),303(v),294(v) 308(v) 30. CR ( 1) C 12 1.99916 -10.02591 197(v),153(v),302(v),310(v) 31. CR ( 1) C 13 1.99915 -10.02412 219(v),175(v),305(v),313(v) 32. CR ( 1) C 14 1.99915 -10.02536 197(v),241(v),303(v),308(v) 33. CR ( 1) C 15 1.99903 -10.02039 219(v),131(v),130(v),302(v) 294(v),310(v),133(v) 34. RY*( 1) C 1 0.00691 0.88107 35. RY*( 2) C 1 0.00131 0.97541 36. RY*( 3) C 1 0.00129 1.06493 37. RY*( 4) C 1 0.00080 1.87069 38. RY*( 5) C 1 0.00067 1.76883 39. RY*( 6) C 1 0.00036 1.57600 40. RY*( 7) C 1 0.00031 2.99202 41. RY*( 8) C 1 0.00026 2.07780 42. RY*( 9) C 1 0.00014 1.72867 43. RY*( 10) C 1 0.00014 1.40277 44. RY*( 11) C 1 0.00009 2.26008 45. RY*( 12) C 1 0.00010 1.72633 46. RY*( 13) C 1 0.00005 3.16145 47. RY*( 14) C 1 0.00004 1.76729 48. RY*( 15) C 1 0.00004 2.66253 49. RY*( 16) C 1 0.00001 2.25974 50. RY*( 17) C 1 0.00002 2.06912 51. RY*( 18) C 1 0.00000 2.17974 52. RY*( 19) C 1 0.00000 2.56449 53. RY*( 20) C 1 0.00000 3.53100 54. RY*( 21) C 1 0.00000 21.50972 55. RY*( 22) C 1 0.00000 2.02939 56. RY*( 1) C 2 0.00251 0.72435 57. RY*( 2) C 2 0.00144 0.83676 58. RY*( 3) C 2 0.00035 0.77721 59. RY*( 4) C 2 0.00026 1.64748 60. RY*( 5) C 2 0.00018 1.28025 61. RY*( 6) C 2 0.00014 1.11964 62. RY*( 7) C 2 0.00011 1.17358 63. RY*( 8) C 2 0.00008 1.23852 64. RY*( 9) C 2 0.00006 1.13325 65. RY*( 10) C 2 0.00004 0.86891 66. RY*( 11) C 2 0.00002 0.63213 67. RY*( 12) C 2 0.00000 2.35142 68. RY*( 13) C 2 0.00000 2.24683 69. RY*( 14) C 2 0.00001 2.56407 70. RY*( 15) C 2 0.00000 22.99786 71. RY*( 16) C 2 0.00000 3.15176 72. RY*( 17) C 2 0.00001 2.85995 73. RY*( 18) C 2 0.00000 3.48379 74. RY*( 19) C 2 0.00000 2.42188 75. RY*( 20) C 2 0.00000 3.21415 76. RY*( 21) C 2 0.00001 0.82411 77. RY*( 22) C 2 0.00000 3.39929 78. RY*( 1) H 3 0.00049 0.90014 79. RY*( 2) H 3 0.00017 2.05015 80. RY*( 3) H 3 0.00011 2.01289 81. RY*( 4) H 3 0.00006 2.21907 82. RY*( 5) H 3 0.00003 2.63550 83. RY*( 1) H 4 0.00083 0.87861 84. RY*( 2) H 4 0.00015 2.02303 85. RY*( 3) H 4 0.00011 1.98994 86. RY*( 4) H 4 0.00008 2.46353 87. RY*( 5) H 4 0.00003 2.44131 88. RY*( 1) H 5 0.00070 0.76922 89. RY*( 2) H 5 0.00015 2.05545 90. RY*( 3) H 5 0.00010 2.03660 91. RY*( 4) H 5 0.00006 2.25362 92. RY*( 5) H 5 0.00003 2.66166 93. RY*( 1) C 6 0.00251 0.72435 94. RY*( 2) C 6 0.00144 0.83676 95. RY*( 3) C 6 0.00035 0.77721 96. RY*( 4) C 6 0.00026 1.64748 97. RY*( 5) C 6 0.00018 1.28025 98. RY*( 6) C 6 0.00014 1.11964 99. RY*( 7) C 6 0.00011 1.17358 100. RY*( 8) C 6 0.00008 1.23852 101. RY*( 9) C 6 0.00006 1.13325 102. RY*( 10) C 6 0.00004 0.86891 103. RY*( 11) C 6 0.00002 0.63213 104. RY*( 12) C 6 0.00000 2.35142 105. RY*( 13) C 6 0.00000 2.24683 106. RY*( 14) C 6 0.00001 2.56407 107. RY*( 15) C 6 0.00000 22.99786 108. RY*( 16) C 6 0.00000 3.15176 109. RY*( 17) C 6 0.00001 2.85995 110. RY*( 18) C 6 0.00000 3.48379 111. RY*( 19) C 6 0.00000 2.42188 112. RY*( 20) C 6 0.00000 3.21415 113. RY*( 21) C 6 0.00001 0.82411 114. RY*( 22) C 6 0.00000 3.39929 115. RY*( 1) H 7 0.00049 0.90014 116. RY*( 2) H 7 0.00017 2.05015 117. RY*( 3) H 7 0.00011 2.01289 118. RY*( 4) H 7 0.00006 2.21907 119. RY*( 5) H 7 0.00003 2.63550 120. RY*( 1) H 8 0.00070 0.76922 121. RY*( 2) H 8 0.00015 2.05545 122. RY*( 3) H 8 0.00010 2.03660 123. RY*( 4) H 8 0.00006 2.25362 124. RY*( 5) H 8 0.00003 2.66166 125. RY*( 1) H 9 0.00083 0.87861 126. RY*( 2) H 9 0.00015 2.02303 127. RY*( 3) H 9 0.00011 1.98994 128. RY*( 4) H 9 0.00008 2.46353 129. RY*( 5) H 9 0.00003 2.44131 130. RY*( 1) C 10 0.00781 1.23594 131. RY*( 2) C 10 0.00363 1.15128 132. RY*( 3) C 10 0.00355 0.71690 133. RY*( 4) C 10 0.00135 1.22317 134. RY*( 5) C 10 0.00093 2.67399 135. RY*( 6) C 10 0.00065 2.36454 136. RY*( 7) C 10 0.00048 3.11721 137. RY*( 8) C 10 0.00034 0.84194 138. RY*( 9) C 10 0.00023 1.87255 139. RY*( 10) C 10 0.00017 2.49215 140. RY*( 11) C 10 0.00010 3.32542 141. RY*( 12) C 10 0.00007 1.24679 142. RY*( 13) C 10 0.00006 2.79496 143. RY*( 14) C 10 0.00007 2.54855 144. RY*( 15) C 10 0.00006 3.06114 145. RY*( 16) C 10 0.00004 3.14589 146. RY*( 17) C 10 0.00003 2.02762 147. RY*( 18) C 10 0.00000 19.31753 148. RY*( 19) C 10 0.00000 1.40328 149. RY*( 20) C 10 0.00000 3.01652 150. RY*( 21) C 10 0.00001 2.31412 151. RY*( 22) C 10 0.00000 3.33434 152. RY*( 1) C 11 0.00623 1.33699 153. RY*( 2) C 11 0.00229 1.19036 154. RY*( 3) C 11 0.00097 1.71125 155. RY*( 4) C 11 0.00089 0.53445 156. RY*( 5) C 11 0.00056 1.90934 157. RY*( 6) C 11 0.00042 2.60644 158. RY*( 7) C 11 0.00031 1.40465 159. RY*( 8) C 11 0.00018 1.71648 160. RY*( 9) C 11 0.00012 1.43123 161. RY*( 10) C 11 0.00008 2.35460 162. RY*( 11) C 11 0.00006 0.72568 163. RY*( 12) C 11 0.00004 2.67092 164. RY*( 13) C 11 0.00002 2.54620 165. RY*( 14) C 11 0.00001 2.91420 166. RY*( 15) C 11 0.00001 1.13231 167. RY*( 16) C 11 0.00001 2.32074 168. RY*( 17) C 11 0.00002 3.54857 169. RY*( 18) C 11 0.00001 2.52732 170. RY*( 19) C 11 0.00002 2.14679 171. RY*( 20) C 11 0.00000 2.83563 172. RY*( 21) C 11 0.00000 20.02139 173. RY*( 22) C 11 0.00000 3.51458 174. RY*( 1) C 12 0.00672 1.25293 175. RY*( 2) C 12 0.00219 1.32461 176. RY*( 3) C 12 0.00106 0.46202 177. RY*( 4) C 12 0.00081 1.73421 178. RY*( 5) C 12 0.00056 1.74542 179. RY*( 6) C 12 0.00039 2.88190 180. RY*( 7) C 12 0.00016 2.46986 181. RY*( 8) C 12 0.00013 1.94266 182. RY*( 9) C 12 0.00008 1.41553 183. RY*( 10) C 12 0.00005 2.77635 184. RY*( 11) C 12 0.00003 2.38643 185. RY*( 12) C 12 0.00000 2.80630 186. RY*( 13) C 12 0.00001 3.14870 187. RY*( 14) C 12 0.00001 2.03258 188. RY*( 15) C 12 0.00001 1.31134 189. RY*( 16) C 12 0.00000 2.95104 190. RY*( 17) C 12 0.00001 1.51570 191. RY*( 18) C 12 0.00000 1.56879 192. RY*( 19) C 12 0.00001 2.95585 193. RY*( 20) C 12 0.00000 0.44930 194. RY*( 21) C 12 0.00000 19.72150 195. RY*( 22) C 12 0.00000 3.25354 196. RY*( 1) C 13 0.00632 1.29026 197. RY*( 2) C 13 0.00216 1.35561 198. RY*( 3) C 13 0.00115 0.42411 199. RY*( 4) C 13 0.00086 1.67876 200. RY*( 5) C 13 0.00066 1.42107 201. RY*( 6) C 13 0.00036 3.07322 202. RY*( 7) C 13 0.00017 2.09401 203. RY*( 8) C 13 0.00012 1.73478 204. RY*( 9) C 13 0.00007 2.55304 205. RY*( 10) C 13 0.00005 2.39034 206. RY*( 11) C 13 0.00001 1.91949 207. RY*( 12) C 13 0.00001 2.98484 208. RY*( 13) C 13 0.00000 0.42137 209. RY*( 14) C 13 0.00001 3.12644 210. RY*( 15) C 13 0.00000 19.74208 211. RY*( 16) C 13 0.00000 1.40207 212. RY*( 17) C 13 0.00000 1.40717 213. RY*( 18) C 13 0.00000 2.86099 214. RY*( 19) C 13 0.00001 1.19665 215. RY*( 20) C 13 0.00001 2.85047 216. RY*( 21) C 13 0.00000 2.79573 217. RY*( 22) C 13 0.00000 3.37633 218. RY*( 1) C 14 0.00664 1.25883 219. RY*( 2) C 14 0.00219 1.32976 220. RY*( 3) C 14 0.00102 0.42499 221. RY*( 4) C 14 0.00084 1.64820 222. RY*( 5) C 14 0.00055 1.73777 223. RY*( 6) C 14 0.00039 3.03312 224. RY*( 7) C 14 0.00016 2.42665 225. RY*( 8) C 14 0.00012 2.31524 226. RY*( 9) C 14 0.00008 1.29967 227. RY*( 10) C 14 0.00005 2.75151 228. RY*( 11) C 14 0.00003 2.28696 229. RY*( 12) C 14 0.00003 2.77177 230. RY*( 13) C 14 0.00001 2.66985 231. RY*( 14) C 14 0.00000 1.42461 232. RY*( 15) C 14 0.00000 2.11045 233. RY*( 16) C 14 0.00000 1.38550 234. RY*( 17) C 14 0.00000 1.84125 235. RY*( 18) C 14 0.00000 2.50129 236. RY*( 19) C 14 0.00000 20.32157 237. RY*( 20) C 14 0.00000 0.43327 238. RY*( 21) C 14 0.00000 2.80193 239. RY*( 22) C 14 0.00000 3.32775 240. RY*( 1) C 15 0.00641 1.32958 241. RY*( 2) C 15 0.00204 1.12535 242. RY*( 3) C 15 0.00110 0.52134 243. RY*( 4) C 15 0.00095 1.92626 244. RY*( 5) C 15 0.00053 1.83866 245. RY*( 6) C 15 0.00040 2.52778 246. RY*( 7) C 15 0.00026 1.45499 247. RY*( 8) C 15 0.00015 2.21892 248. RY*( 9) C 15 0.00006 2.85359 249. RY*( 10) C 15 0.00005 1.56680 250. RY*( 11) C 15 0.00005 0.76938 251. RY*( 12) C 15 0.00005 2.00955 252. RY*( 13) C 15 0.00003 1.50896 253. RY*( 14) C 15 0.00002 2.71190 254. RY*( 15) C 15 0.00000 19.97027 255. RY*( 16) C 15 0.00000 3.29394 256. RY*( 17) C 15 0.00000 2.28194 257. RY*( 18) C 15 0.00001 1.71853 258. RY*( 19) C 15 0.00001 1.86954 259. RY*( 20) C 15 0.00000 3.11231 260. RY*( 21) C 15 0.00001 2.80452 261. RY*( 22) C 15 0.00000 3.38488 262. RY*( 1) H 16 0.00078 1.48414 263. RY*( 2) H 16 0.00020 1.95905 264. RY*( 3) H 16 0.00018 1.97012 265. RY*( 4) H 16 0.00005 2.60557 266. RY*( 5) H 16 0.00003 2.57283 267. RY*( 1) H 17 0.00056 1.13656 268. RY*( 2) H 17 0.00020 1.92283 269. RY*( 3) H 17 0.00016 2.15712 270. RY*( 4) H 17 0.00005 2.62134 271. RY*( 5) H 17 0.00005 2.61729 272. RY*( 1) H 18 0.00047 1.15699 273. RY*( 2) H 18 0.00021 1.92300 274. RY*( 3) H 18 0.00016 2.14910 275. RY*( 4) H 18 0.00005 2.55304 276. RY*( 5) H 18 0.00004 2.65153 277. RY*( 1) H 19 0.00057 1.15951 278. RY*( 2) H 19 0.00020 1.92260 279. RY*( 3) H 19 0.00016 2.16863 280. RY*( 4) H 19 0.00005 2.56048 281. RY*( 5) H 19 0.00004 2.66615 282. RY*( 1) H 20 0.00079 1.37022 283. RY*( 2) H 20 0.00022 1.96357 284. RY*( 3) H 20 0.00016 2.14190 285. RY*( 4) H 20 0.00004 2.67445 286. RY*( 5) H 20 0.00005 2.51728 287. RY*( 1) H 21 0.00249 0.46356 288. RY*( 2) H 21 0.00014 2.38181 289. RY*( 3) H 21 0.00014 2.23836 290. RY*( 4) H 21 0.00010 2.35249 291. RY*( 5) H 21 0.00004 2.95506 292. BD*( 1) C 1 - C 2 0.01654 0.37716 293. BD*( 1) C 1 - C 6 0.01654 0.37716 294. BD*( 1) C 1 - C 10 0.03035 0.42241 295. BD*( 1) C 1 - H 21 0.02244 0.39312 296. BD*( 1) C 2 - H 3 0.00572 0.41145 297. BD*( 1) C 2 - H 4 0.00889 0.40298 298. BD*( 1) C 2 - H 5 0.00641 0.40560 299. BD*( 1) C 6 - H 7 0.00572 0.41145 300. BD*( 1) C 6 - H 8 0.00641 0.40560 301. BD*( 1) C 6 - H 9 0.00889 0.40298 302. BD*( 1) C 10 - C 11 0.02646 0.57254 303. BD*( 1) C 10 - C 15 0.02293 0.57694 304. BD*( 2) C 10 - C 15 0.33604 0.04312 306(v),311(v),242(g),292(v) 293(v),132(g),155(v) 305. BD*( 1) C 11 - C 12 0.01559 0.57976 306. BD*( 2) C 11 - C 12 0.32712 0.03575 311(v),304(v),176(g),155(g) 193(g) 307. BD*( 1) C 11 - H 20 0.01543 0.43876 308. BD*( 1) C 12 - C 13 0.01648 0.57629 309. BD*( 1) C 12 - H 19 0.01416 0.43659 310. BD*( 1) C 13 - C 14 0.01637 0.57960 311. BD*( 2) C 13 - C 14 0.33327 0.03472 306(v),304(v),198(g),220(g) 237(g),208(g) 312. BD*( 1) C 13 - H 18 0.01420 0.43926 313. BD*( 1) C 14 - C 15 0.01572 0.57593 314. BD*( 1) C 14 - H 17 0.01397 0.43760 315. BD*( 1) C 15 - H 16 0.01551 0.43630 ------------------------------- Total Lewis 64.57094 ( 97.8348%) Valence non-Lewis 1.31118 ( 1.9866%) Rydberg non-Lewis 0.11788 ( 0.1786%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C9H12\BESSELMAN\04-Aug-20 24\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\C9H12 isopropylbenzene Cs\\0,1\C\C,1,1.53752021\H,2,1.09202892 7,1,111.2246911\H,2,1.093073088,1,111.3011447,3,120.1562218,0\H,2,1.09 3209863,1,110.5964685,3,-120.2138335,0\C,1,1.53752021,2,111.0530896,3, 177.9181168,0\H,6,1.092028927,1,111.2246911,2,-177.9181168,0\H,6,1.093 209863,1,110.5964685,2,-57.7042833,0\H,6,1.093073088,1,111.3011447,2,6 1.92566141,0\C,1,1.520323139,2,111.9874777,3,-56.06133076,0\C,10,1.398 368532,1,121.4952119,2,-62.75450861,0\C,11,1.389984411,10,121.076219,1 ,180.,0\C,12,1.392005816,11,120.2644046,10,0.,0\C,13,1.389704119,12,11 9.3579329,11,0.,0\C,10,1.395696163,11,117.9466399,12,0.,0\H,15,1.08508 8496,10,119.2554187,11,180.,0\H,14,1.083930442,15,119.7837665,10,180., 0\H,13,1.083528534,12,120.288461,11,180.,0\H,12,1.083991508,13,119.999 0758,14,180.,0\H,11,1.084335001,12,119.077994,13,180.,0\H,1,1.09506133 1,2,107.3745021,3,60.80727536,0\\Version=ES64L-G16RevC.01\State=1-A'\H F=-350.2950854\RMSD=3.601e-09\Dipole=-0.0720026,-0.1225612,0.0524613\Q uadrupole=-0.101648,2.0807689,-1.9791209,-0.1493845,-2.4285249,-0.0403 521\PG=CS [SG(C7H6),X(C2H6)]\\@ The archive entry for this job was punched. The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 3 minutes 20.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 21.5 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 07:51:28 2024.