Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146432/Gau-2718374.inp" -scrdir="/scratch/webmo-1704971/146432/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2718375. 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 3-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; --------------------------- C7H8 chloromethylbenzene Cs --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 Cl 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.49359 B2 1.39606 B3 1.38954 B4 1.39159 B5 1.39159 B6 1.39606 B7 1.08446 B8 1.08345 B9 1.08345 B10 1.08345 B11 1.08446 B12 1.8416 B13 1.08646 B14 1.08646 A1 120.52037 A2 120.57601 A3 120.04316 A4 119.80368 A5 118.95786 A6 119.54572 A7 120.10361 A8 120.09806 A9 120.10361 A10 119.87809 A11 112.10751 A12 112.33229 A13 112.33229 D1 -179.64709 D2 -0.01128 D3 0.09883 D4 -0.07537 D5 179.92274 D6 179.78789 D7 -179.93436 D8 -179.78789 D9 179.83558 D10 -90.21751 D11 27.60848 D12 151.95651 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 1.493588 3 6 0 1.202633 0.000000 2.202569 4 6 0 1.203994 -0.007369 3.592087 5 6 0 0.000055 -0.014600 4.289940 6 6 0 -1.203903 -0.016510 3.592087 7 6 0 -1.202598 -0.009131 2.202569 8 1 0 -2.142411 -0.007942 1.661453 9 1 0 -2.144068 -0.025602 4.130481 10 1 0 0.000081 -0.021423 5.373366 11 1 0 2.144201 -0.009323 4.130481 12 1 0 2.142410 0.008324 1.661453 13 17 0 -0.006477 1.706195 -0.693079 14 1 0 0.890539 -0.465731 -0.412830 15 1 0 -0.886978 -0.472478 -0.412830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493588 0.000000 3 C 2.509509 1.396058 0.000000 4 C 3.788502 2.419371 1.389539 0.000000 5 C 4.289965 2.796390 2.409050 1.391588 0.000000 6 C 3.788502 2.419371 2.778929 2.407914 1.391588 7 C 2.509509 1.396058 2.405248 2.778929 2.409050 8 H 2.711165 2.148992 3.388538 3.863389 3.391040 9 H 4.653876 3.398660 3.862371 3.391124 2.150073 10 H 5.373409 3.879837 3.391245 2.150013 1.083448 11 H 4.653876 3.398660 2.145573 1.083449 2.150073 12 H 2.711165 2.148992 1.084461 2.146676 3.391040 13 Cl 1.841603 2.773564 3.571810 4.771184 5.271780 14 H 1.086459 2.155086 2.674812 4.043230 4.807549 15 H 1.086459 2.155086 3.380831 4.541790 4.807549 6 7 8 9 10 6 C 0.000000 7 C 1.389539 0.000000 8 H 2.146676 1.084461 0.000000 9 H 1.083449 2.145573 2.469092 0.000000 10 H 2.150013 3.391245 4.285878 2.478337 0.000000 11 H 3.391124 3.862371 4.946832 4.288300 2.478337 12 H 3.863389 3.388538 4.284852 4.946832 4.285878 13 Cl 4.771184 3.571810 3.611690 5.552941 6.307651 14 H 4.541790 3.380831 3.702839 5.481262 5.871149 15 H 4.043230 2.674812 2.468716 4.735151 5.871149 11 12 13 14 15 11 H 0.000000 12 H 2.469092 0.000000 13 Cl 5.552941 3.611690 0.000000 14 H 4.735151 2.468716 2.366524 0.000000 15 H 5.481262 3.702839 2.366524 1.777530 0.000000 Stoichiometry C7H7Cl Framework group CS[SG(C3HCl),X(C4H6)] Deg. of freedom 22 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 -0.428811 -1.642994 -0.000000 2 6 0 -0.420885 -0.149427 -0.000000 3 6 0 -0.421688 0.559568 1.202624 4 6 0 -0.421688 1.949106 1.203957 5 6 0 -0.420646 2.646963 0.000000 6 6 0 -0.421688 1.949106 -1.203957 7 6 0 -0.421688 0.559568 -1.202624 8 1 0 -0.419803 0.018435 -2.142426 9 1 0 -0.424354 2.487522 -2.144150 10 1 0 -0.421719 3.730410 0.000000 11 1 0 -0.424354 2.487522 2.144150 12 1 0 -0.419803 0.018435 2.142426 13 17 0 1.273694 -2.345118 -0.000000 14 1 0 -0.900103 -2.053329 0.888765 15 1 0 -0.900103 -2.053329 -0.888765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2034682 0.9786419 0.8783090 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 111 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 266 basis functions, 409 primitive gaussians, 282 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 389.2497225686 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 266 RedAO= T EigKep= 2.84D-06 NBF= 159 107 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 159 107 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') 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) = -731.269561679 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0032 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53665 -10.23869 -10.19715 -10.18675 -10.18672 Alpha occ. eigenvalues -- -10.18605 -10.18540 -10.18516 -9.45064 -7.21516 Alpha occ. eigenvalues -- -7.20546 -7.20543 -0.88188 -0.84468 -0.77166 Alpha occ. eigenvalues -- -0.76239 -0.68319 -0.62343 -0.59954 -0.53027 Alpha occ. eigenvalues -- -0.48936 -0.47525 -0.43965 -0.43879 -0.42726 Alpha occ. eigenvalues -- -0.42539 -0.37470 -0.36804 -0.35888 -0.30197 Alpha occ. eigenvalues -- -0.29942 -0.26915 -0.26409 Alpha virt. eigenvalues -- -0.04397 -0.02648 -0.00507 0.00730 0.01751 Alpha virt. eigenvalues -- 0.02172 0.03749 0.04148 0.05149 0.05438 Alpha virt. eigenvalues -- 0.06561 0.06898 0.07427 0.08090 0.09412 Alpha virt. eigenvalues -- 0.10167 0.10642 0.11159 0.12181 0.12923 Alpha virt. eigenvalues -- 0.13681 0.13913 0.14855 0.15167 0.15697 Alpha virt. eigenvalues -- 0.16319 0.16329 0.17236 0.17902 0.18853 Alpha virt. eigenvalues -- 0.19556 0.19954 0.20543 0.20978 0.21657 Alpha virt. eigenvalues -- 0.21729 0.22953 0.22958 0.23950 0.24209 Alpha virt. eigenvalues -- 0.26756 0.27095 0.28140 0.30664 0.31364 Alpha virt. eigenvalues -- 0.31953 0.32368 0.32486 0.39064 0.39594 Alpha virt. eigenvalues -- 0.41307 0.43379 0.45690 0.45856 0.46500 Alpha virt. eigenvalues -- 0.47198 0.48840 0.50618 0.51122 0.51625 Alpha virt. eigenvalues -- 0.51832 0.52180 0.52599 0.54158 0.54723 Alpha virt. eigenvalues -- 0.55691 0.57012 0.58858 0.60457 0.61151 Alpha virt. eigenvalues -- 0.62561 0.63013 0.63576 0.64083 0.64333 Alpha virt. eigenvalues -- 0.64737 0.67670 0.69023 0.69714 0.70710 Alpha virt. eigenvalues -- 0.71807 0.74399 0.75093 0.76560 0.77105 Alpha virt. eigenvalues -- 0.77943 0.78803 0.80110 0.81127 0.81365 Alpha virt. eigenvalues -- 0.82601 0.82731 0.84171 0.87796 0.90233 Alpha virt. eigenvalues -- 0.90433 0.95438 0.98519 1.02142 1.02736 Alpha virt. eigenvalues -- 1.05772 1.09226 1.13662 1.14422 1.17704 Alpha virt. eigenvalues -- 1.20223 1.21321 1.22946 1.25500 1.28546 Alpha virt. eigenvalues -- 1.28901 1.29210 1.30878 1.32232 1.33611 Alpha virt. eigenvalues -- 1.35603 1.35713 1.38377 1.43261 1.48543 Alpha virt. eigenvalues -- 1.49639 1.53807 1.55112 1.57599 1.58298 Alpha virt. eigenvalues -- 1.60234 1.65739 1.66961 1.70209 1.74116 Alpha virt. eigenvalues -- 1.77256 1.84059 1.90401 1.94484 1.98750 Alpha virt. eigenvalues -- 2.08761 2.09148 2.14565 2.20105 2.23278 Alpha virt. eigenvalues -- 2.24001 2.30224 2.32171 2.32494 2.35099 Alpha virt. eigenvalues -- 2.35956 2.40667 2.42792 2.43459 2.46838 Alpha virt. eigenvalues -- 2.52781 2.58553 2.59918 2.63546 2.64410 Alpha virt. eigenvalues -- 2.65396 2.66292 2.72378 2.73500 2.74808 Alpha virt. eigenvalues -- 2.76209 2.81951 2.83175 2.83330 2.83362 Alpha virt. eigenvalues -- 2.86117 2.87403 2.92949 2.95449 3.01256 Alpha virt. eigenvalues -- 3.06120 3.08097 3.10295 3.13854 3.15914 Alpha virt. eigenvalues -- 3.16017 3.22991 3.24906 3.27887 3.28881 Alpha virt. eigenvalues -- 3.29043 3.29539 3.30627 3.34263 3.39265 Alpha virt. eigenvalues -- 3.41097 3.43463 3.46143 3.46841 3.49390 Alpha virt. eigenvalues -- 3.50466 3.51716 3.54098 3.57896 3.58804 Alpha virt. eigenvalues -- 3.59331 3.61860 3.64154 3.64570 3.69711 Alpha virt. eigenvalues -- 3.74071 3.74104 3.76487 3.80905 3.83306 Alpha virt. eigenvalues -- 3.86401 3.86718 3.91718 3.92411 3.93785 Alpha virt. eigenvalues -- 3.96253 4.07377 4.07588 4.19677 4.26857 Alpha virt. eigenvalues -- 4.52768 4.56785 4.65178 4.81683 4.87225 Alpha virt. eigenvalues -- 5.28951 9.80981 23.62798 23.88188 23.99393 Alpha virt. eigenvalues -- 24.03445 24.07924 24.08499 24.13976 25.97647 Alpha virt. eigenvalues -- 26.00721 26.93699 215.80960 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.53665 -10.23869 -10.19715 -10.18675 -10.18672 1 1 C 1S 0.00000 0.56306 -0.00202 0.00000 0.00014 2 2S -0.00000 0.46309 -0.00178 0.00000 0.00021 3 2PX 0.00001 0.00108 0.00001 0.00000 0.00008 4 2PY 0.00000 -0.00039 0.00027 0.00000 0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00032 0.00000 6 3S -0.00005 0.02140 0.00116 0.00000 -0.00129 7 3PX -0.00000 -0.00245 -0.00017 0.00000 -0.00038 8 3PY -0.00004 0.00208 0.00083 0.00000 -0.00116 9 3PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 10 4S 0.00018 -0.01340 0.00619 0.00000 0.00977 11 4PX 0.00025 -0.00226 0.00076 0.00000 -0.00171 12 4PY -0.00019 -0.00301 0.00086 0.00000 0.00434 13 4PZ 0.00000 0.00000 0.00000 -0.00143 0.00000 14 5S 0.00050 -0.02628 0.01211 0.00000 0.05237 15 5PX 0.00014 -0.00158 0.00346 0.00000 0.00178 16 5PY 0.00037 -0.00393 -0.00032 0.00000 0.00999 17 5PZ 0.00000 0.00000 0.00000 0.00052 0.00000 18 6D 0 -0.00001 0.00015 -0.00004 0.00000 0.00001 19 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 21 6D+2 0.00001 -0.00038 -0.00014 0.00000 0.00031 22 6D-2 -0.00001 0.00025 0.00003 0.00000 -0.00001 23 7D 0 0.00001 0.00129 0.00036 0.00000 0.00148 24 7D+1 0.00000 0.00000 0.00000 0.00003 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00225 0.00000 26 7D+2 -0.00001 -0.00057 0.00078 0.00000 -0.00092 27 7D-2 0.00000 0.00093 -0.00006 0.00000 0.00041 28 2 C 1S -0.00000 0.00202 0.56249 0.00000 -0.02039 29 2S 0.00000 0.00153 0.46279 0.00000 -0.01663 30 2PX 0.00000 -0.00004 -0.00001 0.00000 -0.00000 31 2PY -0.00001 -0.00057 -0.00053 0.00000 0.00051 32 2PZ 0.00000 0.00000 0.00000 0.00107 0.00000 33 3S 0.00002 0.00303 0.02349 0.00000 0.00009 34 3PX -0.00001 0.00005 0.00004 0.00000 -0.00003 35 3PY 0.00004 0.00132 0.00269 0.00000 -0.00155 36 3PZ 0.00000 0.00000 0.00000 -0.00393 0.00000 37 4S -0.00008 -0.00922 -0.00774 0.00000 -0.00111 38 4PX 0.00001 0.00008 -0.00010 0.00000 0.00049 39 4PY -0.00039 -0.01091 0.00151 0.00000 0.01069 40 4PZ 0.00000 0.00000 0.00000 0.00371 0.00000 41 5S 0.00405 0.05706 0.06522 0.00000 -0.00948 42 5PX 0.00022 -0.00048 0.00093 0.00000 -0.00002 43 5PY -0.00070 0.00146 0.01498 0.00000 0.03467 44 5PZ 0.00000 0.00000 0.00000 -0.00085 0.00000 45 6D 0 0.00001 -0.00022 0.00050 0.00000 0.00010 46 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000 48 6D+2 -0.00000 -0.00041 -0.00091 0.00000 0.00010 49 6D-2 0.00000 0.00003 -0.00002 0.00000 0.00002 50 7D 0 -0.00000 0.00592 0.00364 0.00000 -0.00489 51 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 -0.00708 0.00000 53 7D+2 0.00003 0.00613 0.00321 0.00000 -0.00033 54 7D-2 0.00001 -0.00034 0.00011 0.00000 -0.00009 55 3 C 1S 0.00000 -0.00005 0.01490 0.38703 0.38355 56 2S -0.00000 0.00001 0.01234 0.31836 0.31565 57 2PX -0.00000 0.00000 -0.00001 -0.00001 -0.00001 58 2PY 0.00001 -0.00014 -0.00052 0.00005 0.00012 59 2PZ 0.00000 0.00001 -0.00060 0.00029 -0.00001 60 3S 0.00001 -0.00139 0.00091 0.01710 0.01484 61 3PX 0.00001 -0.00001 0.00004 0.00001 0.00001 62 3PY -0.00004 0.00072 0.00212 -0.00009 -0.00047 63 3PZ -0.00001 0.00047 0.00230 -0.00252 0.00012 64 4S 0.00020 0.00569 -0.00109 -0.01091 -0.00633 65 4PX -0.00004 0.00034 -0.00018 -0.00001 -0.00011 66 4PY 0.00026 0.00081 0.00408 -0.00067 -0.00268 67 4PZ -0.00009 -0.00496 0.00089 0.00298 0.00665 68 5S -0.00057 -0.04435 -0.04246 0.01172 -0.01671 69 5PX -0.00019 0.00004 -0.00074 0.00012 -0.00017 70 5PY 0.00132 -0.00464 -0.00053 0.00233 -0.00106 71 5PZ 0.00075 0.00528 0.00680 -0.00428 0.00339 72 6D 0 -0.00000 -0.00009 -0.00008 0.00042 0.00037 73 6D+1 -0.00000 0.00001 -0.00001 0.00000 -0.00001 74 6D-1 0.00000 0.00004 -0.00004 0.00016 -0.00004 75 6D+2 -0.00000 0.00008 -0.00001 -0.00074 -0.00050 76 6D-2 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 77 7D 0 0.00002 0.00333 -0.00113 0.00163 -0.00092 78 7D+1 0.00001 -0.00011 0.00005 -0.00000 0.00004 79 7D-1 -0.00004 -0.00451 -0.00624 0.00035 0.00078 80 7D+2 0.00002 0.00050 0.00011 0.00212 -0.00124 81 7D-2 0.00002 0.00003 0.00005 0.00000 -0.00003 82 4 C 1S 0.00000 -0.00003 0.00000 0.09287 0.09712 83 2S -0.00000 0.00000 0.00009 0.07634 0.08010 84 2PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 85 2PY 0.00000 -0.00007 -0.00023 -0.00043 -0.00047 86 2PZ -0.00000 -0.00014 -0.00013 0.00015 -0.00007 87 3S 0.00001 0.00003 -0.00091 0.00555 0.00292 88 3PX -0.00001 -0.00001 -0.00002 0.00000 0.00001 89 3PY -0.00001 0.00030 0.00170 0.00100 0.00191 90 3PZ 0.00001 0.00071 0.00098 -0.00128 0.00065 91 4S -0.00021 0.00436 0.00261 0.00522 -0.00112 92 4PX 0.00001 -0.00017 0.00006 0.00001 0.00002 93 4PY 0.00007 -0.00081 0.00266 0.00094 0.00062 94 4PZ 0.00000 -0.00098 0.00003 -0.00413 -0.00276 95 5S -0.00032 0.03567 0.00258 -0.02003 0.00230 96 5PX 0.00012 0.00010 0.00035 -0.00009 0.00012 97 5PY 0.00056 -0.00525 -0.00233 -0.00316 0.00020 98 5PZ -0.00061 -0.00377 0.00181 0.00343 -0.00104 99 6D 0 -0.00000 0.00004 0.00003 0.00014 0.00013 100 6D+1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 101 6D-1 -0.00000 -0.00004 0.00006 -0.00013 0.00000 102 6D+2 -0.00000 0.00009 0.00020 -0.00015 -0.00007 103 6D-2 0.00000 -0.00001 0.00000 -0.00000 -0.00000 104 7D 0 -0.00001 -0.00080 0.00127 0.00233 0.00199 105 7D+1 -0.00000 0.00005 -0.00002 -0.00001 0.00000 106 7D-1 -0.00001 -0.00227 -0.00279 -0.00012 0.00149 107 7D+2 -0.00001 -0.00078 -0.00038 0.00197 0.00209 108 7D-2 0.00000 0.00006 -0.00000 0.00001 -0.00001 109 5 C 1S -0.00000 -0.00000 -0.00079 0.00000 0.05727 110 2S 0.00000 -0.00000 -0.00048 0.00000 0.04724 111 2PX 0.00000 0.00000 0.00000 0.00000 -0.00000 112 2PY 0.00000 0.00005 -0.00010 0.00000 -0.00032 113 2PZ 0.00000 0.00000 0.00000 0.00043 0.00000 114 3S -0.00001 -0.00002 -0.00186 0.00000 0.00149 115 3PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 116 3PY -0.00000 -0.00026 0.00115 0.00000 0.00201 117 3PZ 0.00000 0.00000 0.00000 -0.00221 0.00000 118 4S 0.00002 -0.00664 -0.00731 0.00000 -0.00154 119 4PX -0.00000 0.00013 -0.00004 0.00000 -0.00000 120 4PY -0.00008 0.00296 0.00098 0.00000 0.00289 121 4PZ 0.00000 0.00000 0.00000 -0.00485 0.00000 122 5S -0.00241 -0.02332 0.01170 0.00000 -0.01163 123 5PX -0.00010 -0.00005 -0.00029 0.00000 -0.00010 124 5PY 0.00018 0.00469 -0.00183 0.00000 0.00309 125 5PZ 0.00000 0.00000 0.00000 0.00898 0.00000 126 6D 0 0.00000 0.00002 -0.00006 0.00000 -0.00014 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00005 0.00000 129 6D+2 -0.00000 -0.00005 -0.00002 0.00000 0.00002 130 6D-2 -0.00000 0.00001 -0.00000 0.00000 -0.00000 131 7D 0 0.00000 -0.00170 -0.00144 0.00000 0.00084 132 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00395 0.00000 134 7D+2 0.00001 -0.00043 -0.00032 0.00000 -0.00048 135 7D-2 0.00000 -0.00006 0.00002 0.00000 0.00000 136 6 C 1S 0.00000 -0.00003 0.00000 -0.09287 0.09712 137 2S -0.00000 0.00000 0.00009 -0.07634 0.08010 138 2PX 0.00000 0.00000 0.00000 0.00000 -0.00000 139 2PY 0.00000 -0.00007 -0.00023 0.00043 -0.00047 140 2PZ 0.00000 0.00014 0.00013 0.00015 0.00007 141 3S 0.00001 0.00003 -0.00091 -0.00555 0.00292 142 3PX -0.00001 -0.00001 -0.00002 -0.00000 0.00001 143 3PY -0.00001 0.00030 0.00170 -0.00100 0.00191 144 3PZ -0.00001 -0.00071 -0.00098 -0.00128 -0.00065 145 4S -0.00021 0.00436 0.00261 -0.00522 -0.00112 146 4PX 0.00001 -0.00017 0.00006 -0.00001 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-0.00393 -0.00000 -0.00000 -0.00015 264 4PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 265 4PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 266 4PZ 0.00031 -0.00015 0.00000 0.00000 0.00007 261 262 263 264 265 261 15 H 1S 0.08358 262 2S 0.08415 0.17229 263 3S 0.01255 0.04127 0.02719 264 4PX 0.00000 0.00000 0.00000 0.00052 265 4PY 0.00000 0.00000 0.00000 0.00000 0.00055 266 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 266 266 4PZ 0.00110 Gross orbital populations: 1 1 1 C 1S 1.10347 2 2S 0.88512 3 2PX 0.16168 4 2PY 0.22091 5 2PZ 0.24265 6 3S 0.77197 7 3PX 0.41245 8 3PY 0.50936 9 3PZ 0.52315 10 4S 0.45053 11 4PX 0.24208 12 4PY 0.20831 13 4PZ 0.29906 14 5S 0.17385 15 5PX -0.02066 16 5PY 0.05324 17 5PZ 0.04590 18 6D 0 0.00284 19 6D+1 0.00283 20 6D-1 0.00234 21 6D+2 0.00360 22 6D-2 0.00250 23 7D 0 0.00937 24 7D+1 0.01656 25 7D-1 0.01850 26 7D+2 0.02464 27 7D-2 0.04186 28 2 C 1S 1.10328 29 2S 0.88515 30 2PX 0.17712 31 2PY 0.22529 32 2PZ 0.24620 33 3S 0.77640 34 3PX 0.43674 35 3PY 0.52390 36 3PZ 0.53871 37 4S 0.30131 38 4PX 0.29748 39 4PY 0.09255 40 4PZ 0.12790 41 5S -0.80669 42 5PX -0.04624 43 5PY -0.14825 44 5PZ -0.37502 45 6D 0 0.00509 46 6D+1 0.00185 47 6D-1 0.00655 48 6D+2 0.00253 49 6D-2 0.00125 50 7D 0 0.02723 51 7D+1 0.03018 52 7D-1 0.03276 53 7D+2 0.01727 54 7D-2 0.01791 55 3 C 1S 1.10327 56 2S 0.88510 57 2PX 0.17221 58 2PY 0.24397 59 2PZ 0.23667 60 3S 0.78033 61 3PX 0.42021 62 3PY 0.53065 63 3PZ 0.51434 64 4S 0.40100 65 4PX 0.34746 66 4PY 0.16779 67 4PZ 0.22352 68 5S 0.21716 69 5PX 0.04755 70 5PY 0.13187 71 5PZ 0.03701 72 6D 0 0.00418 73 6D+1 0.00097 74 6D-1 0.00561 75 6D+2 0.00285 76 6D-2 0.00160 77 7D 0 0.01181 78 7D+1 0.01058 79 7D-1 0.02752 80 7D+2 0.00804 81 7D-2 0.02175 82 4 C 1S 1.10326 83 2S 0.88521 84 2PX 0.17120 85 2PY 0.24290 86 2PZ 0.23913 87 3S 0.77940 88 3PX 0.42044 89 3PY 0.52699 90 3PZ 0.51643 91 4S 0.37110 92 4PX 0.34313 93 4PY 0.17146 94 4PZ 0.19626 95 5S 0.09833 96 5PX 0.01834 97 5PY 0.02664 98 5PZ -0.00398 99 6D 0 0.00442 100 6D+1 0.00100 101 6D-1 0.00548 102 6D+2 0.00288 103 6D-2 0.00161 104 7D 0 0.01155 105 7D+1 0.01014 106 7D-1 0.01995 107 7D+2 0.00776 108 7D-2 0.02067 109 5 C 1S 1.10326 110 2S 0.88522 111 2PX 0.17032 112 2PY 0.23709 113 2PZ 0.24514 114 3S 0.78016 115 3PX 0.41826 116 3PY 0.51083 117 3PZ 0.53330 118 4S 0.37057 119 4PX 0.34140 120 4PY 0.21123 121 4PZ 0.15712 122 5S -0.00372 123 5PX 0.02385 124 5PY 0.01701 125 5PZ -0.01291 126 6D 0 0.00491 127 6D+1 0.00186 128 6D-1 0.00564 129 6D+2 0.00222 130 6D-2 0.00073 131 7D 0 0.02048 132 7D+1 0.02567 133 7D-1 0.01257 134 7D+2 0.00673 135 7D-2 0.00488 136 6 C 1S 1.10326 137 2S 0.88521 138 2PX 0.17120 139 2PY 0.24290 140 2PZ 0.23913 141 3S 0.77940 142 3PX 0.42044 143 3PY 0.52699 144 3PZ 0.51643 145 4S 0.37110 146 4PX 0.34313 147 4PY 0.17146 148 4PZ 0.19626 149 5S 0.09833 150 5PX 0.01834 151 5PY 0.02664 152 5PZ -0.00398 153 6D 0 0.00442 154 6D+1 0.00100 155 6D-1 0.00548 156 6D+2 0.00288 157 6D-2 0.00161 158 7D 0 0.01155 159 7D+1 0.01014 160 7D-1 0.01995 161 7D+2 0.00776 162 7D-2 0.02067 163 7 C 1S 1.10327 164 2S 0.88510 165 2PX 0.17221 166 2PY 0.24397 167 2PZ 0.23667 168 3S 0.78033 169 3PX 0.42021 170 3PY 0.53065 171 3PZ 0.51434 172 4S 0.40100 173 4PX 0.34746 174 4PY 0.16779 175 4PZ 0.22352 176 5S 0.21716 177 5PX 0.04755 178 5PY 0.13187 179 5PZ 0.03701 180 6D 0 0.00418 181 6D+1 0.00097 182 6D-1 0.00561 183 6D+2 0.00285 184 6D-2 0.00160 185 7D 0 0.01181 186 7D+1 0.01058 187 7D-1 0.02752 188 7D+2 0.00804 189 7D-2 0.02175 190 8 H 1S 0.28034 191 2S 0.52390 192 3S 0.08208 193 4PX 0.00611 194 4PY 0.00702 195 4PZ 0.01443 196 9 H 1S 0.28075 197 2S 0.52584 198 3S 0.07820 199 4PX 0.00621 200 4PY 0.00699 201 4PZ 0.01436 202 10 H 1S 0.28072 203 2S 0.52549 204 3S 0.07919 205 4PX 0.00616 206 4PY 0.01794 207 4PZ 0.00342 208 11 H 1S 0.28075 209 2S 0.52584 210 3S 0.07820 211 4PX 0.00621 212 4PY 0.00699 213 4PZ 0.01436 214 12 H 1S 0.28034 215 2S 0.52390 216 3S 0.08208 217 4PX 0.00611 218 4PY 0.00702 219 4PZ 0.01443 220 13 Cl 1S 0.77728 221 2S 1.18770 222 3S 0.89262 223 4S 1.09061 224 5S 1.01282 225 6S 1.04307 226 7S 0.01978 227 7PX -0.02318 228 7PY -0.00503 229 7PZ -0.02891 230 8PX 1.55164 231 8PY 1.54436 232 8PZ 1.54283 233 9PX 0.41350 234 9PY 0.42690 235 9PZ 0.42969 236 10PX 0.30735 237 10PY 0.38495 238 10PZ 0.40127 239 11PX 0.79819 240 11PY 1.01438 241 11PZ 1.05876 242 12PX 0.27505 243 12PY 0.51724 244 12PZ 0.55873 245 13D 0 0.00090 246 13D+1 0.00080 247 13D-1 0.00009 248 13D+2 0.00173 249 13D-2 0.00177 250 14D 0 0.00589 251 14D+1 0.00877 252 14D-1 0.00089 253 14D+2 0.01261 254 14D-2 0.01246 255 14 H 1S 0.28109 256 2S 0.49563 257 3S 0.05964 258 4PX 0.00641 259 4PY 0.00657 260 4PZ 0.01232 261 15 H 1S 0.28109 262 2S 0.49563 263 3S 0.05964 264 4PX 0.00641 265 4PY 0.00657 266 4PZ 0.01232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.971401 -1.394805 0.606920 -0.426528 0.149041 -0.426528 2 C -1.394805 12.487438 -2.120253 0.239089 -1.335916 0.239089 3 C 0.606920 -2.120253 12.588797 0.271014 0.398634 -1.311975 4 C -0.426528 0.239089 0.271014 6.332561 0.236441 0.615146 5 C 0.149041 -1.335916 0.398634 0.236441 5.575377 0.236441 6 C -0.426528 0.239089 -1.311975 0.615146 0.236441 6.332561 7 C 0.606920 -2.120253 -4.737494 -1.311975 0.398634 0.271014 8 H 0.000250 -0.065642 0.040596 -0.011872 0.027190 -0.054527 9 H 0.002343 0.021864 -0.007990 0.022924 -0.064300 0.421735 10 H 0.001751 -0.006911 0.041435 -0.086590 0.432202 -0.086590 11 H 0.002343 0.021864 -0.060322 0.421735 -0.064300 0.022924 12 H 0.000250 -0.065642 0.393760 -0.054527 0.027190 -0.011872 13 Cl 0.325445 -1.167076 0.429443 -0.017320 0.049552 -0.017320 14 H 0.494654 -0.117200 -0.121474 -0.029480 0.003825 -0.008945 15 H 0.494654 -0.117200 0.143936 -0.008945 0.003825 -0.029480 7 8 9 10 11 12 1 C 0.606920 0.000250 0.002343 0.001751 0.002343 0.000250 2 C -2.120253 -0.065642 0.021864 -0.006911 0.021864 -0.065642 3 C -4.737494 0.040596 -0.007990 0.041435 -0.060322 0.393760 4 C -1.311975 -0.011872 0.022924 -0.086590 0.421735 -0.054527 5 C 0.398634 0.027190 -0.064300 0.432202 -0.064300 0.027190 6 C 0.271014 -0.054527 0.421735 -0.086590 0.022924 -0.011872 7 C 12.588797 0.393760 -0.060322 0.041435 -0.007990 0.040596 8 H 0.393760 0.583331 -0.006108 -0.000416 0.000101 -0.000386 9 H -0.060322 -0.006108 0.587831 -0.005524 -0.000405 0.000101 10 H 0.041435 -0.000416 -0.005524 0.588213 -0.005524 -0.000416 11 H -0.007990 0.000101 -0.000405 -0.005524 0.587831 -0.006108 12 H 0.040596 -0.000386 0.000101 -0.000416 -0.006108 0.583331 13 Cl 0.429443 0.002648 0.000197 -0.000133 0.000197 0.002648 14 H 0.143936 0.000105 0.000025 -0.000005 -0.000028 0.004848 15 H -0.121474 0.004848 -0.000028 -0.000005 0.000025 0.000105 13 14 15 1 C 0.325445 0.494654 0.494654 2 C -1.167076 -0.117200 -0.117200 3 C 0.429443 -0.121474 0.143936 4 C -0.017320 -0.029480 -0.008945 5 C 0.049552 0.003825 0.003825 6 C -0.017320 -0.008945 -0.029480 7 C 0.429443 0.143936 -0.121474 8 H 0.002648 0.000105 0.004848 9 H 0.000197 0.000025 -0.000028 10 H -0.000133 -0.000005 -0.000005 11 H 0.000197 -0.000028 0.000025 12 H 0.002648 0.004848 0.000105 13 Cl 17.270009 -0.035109 -0.035109 14 H -0.035109 0.561165 -0.034652 15 H -0.035109 -0.034652 0.561165 Mulliken charges: 1 1 C -0.408108 2 C 1.501552 3 C -0.555027 4 C -0.191675 5 C -0.073836 6 C -0.191675 7 C -0.555027 8 H 0.086124 9 H 0.087658 10 H 0.087078 11 H 0.087658 12 H 0.086124 13 Cl -0.237516 14 H 0.138334 15 H 0.138334 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131439 2 C 1.501552 3 C -0.468902 4 C -0.104017 5 C 0.013242 6 C -0.104017 7 C -0.468902 13 Cl -0.237516 Electronic spatial extent (au): = 1292.8814 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8281 Y= 1.3873 Z= -0.0000 Tot= 2.2950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0146 YY= -53.5274 ZZ= -49.9121 XY= 3.8989 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8633 YY= 0.6240 ZZ= 4.2393 XY= 3.8989 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7709 YYY= 16.8240 ZZZ= -0.0000 XYY= -8.4226 XXY= -9.1688 XXZ= 0.0000 XZZ= -1.5428 YZZ= 1.0152 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.2384 YYYY= -1171.4473 ZZZZ= -300.0929 XXXY= 157.6589 XXXZ= -0.0000 YYYX= 167.1815 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -250.6076 XXZZ= -101.8596 YYZZ= -238.6160 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 53.6707 N-N= 3.892497225686D+02 E-N=-2.500968942776D+03 KE= 7.289659013495D+02 Symmetry A' KE= 6.005235643110D+02 Symmetry A" KE= 1.284423370385D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.536648 137.005446 2 O -10.238686 15.958880 3 O -10.197150 15.952784 4 O -10.186752 15.949995 5 O -10.186724 15.952137 6 O -10.186053 15.950117 7 O -10.185400 15.953869 8 O -10.185161 15.956043 9 O -9.450641 21.497149 10 O -7.215159 20.534636 11 O -7.205459 20.551206 12 O -7.205431 20.551191 13 O -0.881881 1.605772 14 O -0.844682 2.251009 15 O -0.771659 1.998084 16 O -0.762390 1.611459 17 O -0.683189 1.875725 18 O -0.623429 1.447747 19 O -0.599544 1.507894 20 O -0.530273 1.047034 21 O -0.489359 1.279482 22 O -0.475250 1.337720 23 O -0.439652 1.328185 24 O -0.438794 1.264389 25 O -0.427260 1.340903 26 O -0.425386 1.700647 27 O -0.374699 1.144324 28 O -0.368035 1.545788 29 O -0.358883 1.427166 30 O -0.301973 2.230710 31 O -0.299423 2.244270 32 O -0.269147 1.150697 33 O -0.264091 1.330493 34 V -0.043975 1.560024 35 V -0.026483 1.240564 36 V -0.005071 0.422526 37 V 0.007298 0.593743 38 V 0.017515 0.282842 39 V 0.021720 0.617641 40 V 0.037488 0.312632 41 V 0.041482 0.298849 42 V 0.051488 0.680329 43 V 0.054380 0.302674 44 V 0.065610 0.322953 45 V 0.068980 0.321144 46 V 0.074269 0.576800 47 V 0.080904 0.289866 48 V 0.094124 0.405098 49 V 0.101669 0.405260 50 V 0.106423 0.351380 51 V 0.111593 0.363310 52 V 0.121809 0.311288 53 V 0.129233 0.850989 54 V 0.136812 0.371315 55 V 0.139130 0.568058 56 V 0.148550 0.553704 57 V 0.151666 0.678623 58 V 0.156975 0.390763 59 V 0.163192 0.453107 60 V 0.163294 0.454900 61 V 0.172358 0.464895 62 V 0.179015 0.782171 63 V 0.188531 0.893981 64 V 0.195555 0.721563 65 V 0.199540 0.615798 66 V 0.205425 0.626900 67 V 0.209777 0.668939 68 V 0.216565 0.564253 69 V 0.217292 0.778453 70 V 0.229527 0.916772 71 V 0.229582 0.635243 72 V 0.239500 0.407797 73 V 0.242086 0.798648 74 V 0.267559 1.258476 75 V 0.270946 0.495446 76 V 0.281401 0.764212 77 V 0.306642 0.796933 78 V 0.313641 1.359643 79 V 0.319528 1.370668 80 V 0.323678 1.282480 81 V 0.324862 1.486195 82 V 0.390641 1.234924 83 V 0.395936 1.100385 84 V 0.413068 1.206910 85 V 0.433791 1.394656 86 V 0.456899 1.403759 87 V 0.458564 1.277949 88 V 0.465001 1.423368 89 V 0.471984 2.040263 90 V 0.488403 1.655739 91 V 0.506176 1.430261 92 V 0.511217 1.468713 93 V 0.516255 1.571311 94 V 0.518319 1.391073 95 V 0.521795 1.516186 96 V 0.525988 1.554406 97 V 0.541582 1.404207 98 V 0.547230 1.496569 99 V 0.556906 1.510548 100 V 0.570123 1.511940 101 V 0.588579 1.456690 102 V 0.604571 1.551587 103 V 0.611510 1.578024 104 V 0.625609 1.850553 105 V 0.630130 1.666713 106 V 0.635756 1.823059 107 V 0.640830 1.443397 108 V 0.643327 1.630747 109 V 0.647373 1.655317 110 V 0.676697 1.770425 111 V 0.690234 1.725505 112 V 0.697139 2.001126 113 V 0.707101 2.204003 114 V 0.718068 1.673106 115 V 0.743995 1.953766 116 V 0.750931 1.566622 117 V 0.765599 1.699836 118 V 0.771046 2.226598 119 V 0.779427 2.220993 120 V 0.788032 1.664423 121 V 0.801096 1.719240 122 V 0.811275 1.606228 123 V 0.813648 1.660659 124 V 0.826010 1.725131 125 V 0.827310 1.854054 126 V 0.841706 1.752641 127 V 0.877957 1.945376 128 V 0.902328 1.747712 129 V 0.904327 2.228870 130 V 0.954379 1.712222 131 V 0.985194 1.640392 132 V 1.021423 2.146974 133 V 1.027360 1.698141 134 V 1.057723 1.774362 135 V 1.092263 1.663088 136 V 1.136617 2.498126 137 V 1.144224 1.795849 138 V 1.177040 1.850947 139 V 1.202235 2.499182 140 V 1.213213 2.192117 141 V 1.229461 1.943398 142 V 1.255002 2.566571 143 V 1.285460 2.348526 144 V 1.289015 2.813766 145 V 1.292096 2.069226 146 V 1.308782 2.610052 147 V 1.322320 2.519272 148 V 1.336107 2.557789 149 V 1.356032 2.298226 150 V 1.357125 2.193156 151 V 1.383773 2.584083 152 V 1.432607 2.660769 153 V 1.485428 2.466879 154 V 1.496392 2.492071 155 V 1.538067 2.802144 156 V 1.551122 2.648754 157 V 1.575988 2.578526 158 V 1.582982 2.741487 159 V 1.602337 2.204526 160 V 1.657385 2.530126 161 V 1.669615 2.414917 162 V 1.702092 2.789393 163 V 1.741162 3.295940 164 V 1.772559 2.617917 165 V 1.840593 2.849763 166 V 1.904014 2.730184 167 V 1.944837 3.096386 168 V 1.987502 2.700510 169 V 2.087612 3.064228 170 V 2.091479 4.213775 171 V 2.145650 3.116731 172 V 2.201055 3.927485 173 V 2.232779 3.934861 174 V 2.240007 4.446800 175 V 2.302236 4.597411 176 V 2.321712 3.862644 177 V 2.324945 5.162667 178 V 2.350988 6.256124 179 V 2.359556 7.014720 180 V 2.406670 7.221245 181 V 2.427917 4.936133 182 V 2.434590 5.464564 183 V 2.468376 4.992889 184 V 2.527812 5.387898 185 V 2.585526 4.299325 186 V 2.599181 5.032349 187 V 2.635457 5.440186 188 V 2.644098 5.477331 189 V 2.653964 4.870353 190 V 2.662925 3.616764 191 V 2.723784 4.243381 192 V 2.734997 4.143334 193 V 2.748082 4.122605 194 V 2.762093 4.106735 195 V 2.819508 5.257518 196 V 2.831754 5.736675 197 V 2.833298 6.196130 198 V 2.833625 5.074953 199 V 2.861170 4.800241 200 V 2.874034 6.197774 201 V 2.929489 5.822625 202 V 2.954490 5.118487 203 V 3.012556 5.287630 204 V 3.061203 5.247994 205 V 3.080969 5.371114 206 V 3.102954 5.895897 207 V 3.138541 5.268814 208 V 3.159144 5.106801 209 V 3.160172 5.272763 210 V 3.229909 5.871767 211 V 3.249055 5.371025 212 V 3.278870 5.034448 213 V 3.288811 5.076247 214 V 3.290429 5.126644 215 V 3.295392 5.079770 216 V 3.306265 6.327128 217 V 3.342632 5.473517 218 V 3.392647 5.432923 219 V 3.410968 6.414319 220 V 3.434626 5.857182 221 V 3.461435 6.038969 222 V 3.468409 6.213881 223 V 3.493900 5.813656 224 V 3.504663 5.752114 225 V 3.517164 5.500752 226 V 3.540984 6.364543 227 V 3.578955 5.348906 228 V 3.588039 5.317088 229 V 3.593307 6.584852 230 V 3.618605 5.862519 231 V 3.641543 5.554176 232 V 3.645695 5.555251 233 V 3.697113 5.481697 234 V 3.740713 6.201011 235 V 3.741044 6.330882 236 V 3.764871 5.548029 237 V 3.809051 6.070118 238 V 3.833060 5.987887 239 V 3.864010 6.137235 240 V 3.867176 5.910841 241 V 3.917176 6.362979 242 V 3.924108 6.172090 243 V 3.937854 6.191111 244 V 3.962529 5.923079 245 V 4.073772 6.072381 246 V 4.075877 5.903307 247 V 4.196772 6.395859 248 V 4.268568 6.558320 249 V 4.527676 6.807865 250 V 4.567849 7.022743 251 V 4.651779 7.138954 252 V 4.816829 7.665955 253 V 4.872249 7.853317 254 V 5.289510 8.331216 255 V 9.809807 37.264842 256 V 23.627979 60.265710 257 V 23.881881 60.298692 258 V 23.993925 60.353066 259 V 24.034450 60.376669 260 V 24.079238 60.435621 261 V 24.084992 60.421419 262 V 24.139760 60.392831 263 V 25.976467 44.299924 264 V 26.007209 44.380448 265 V 26.936990 46.539238 266 V 215.809600 553.155452 Total kinetic energy from orbitals= 7.289659013495D+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: C7H8 chloromethylbenzene Cs Storage needed: 213542 in NPA, 284082 in NBO ( 104856325 available) GSVD: LWork= 29292 too small for GESVD, short by 52358 words or 52358 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99898 -10.10963 2 C 1 S Val( 2S) 1.08502 -0.31120 3 C 1 S Ryd( 3S) 0.00131 0.58112 4 C 1 S Ryd( 4S) 0.00045 0.89551 5 C 1 S Ryd( 5S) 0.00001 23.38942 6 C 1 px Val( 2p) 0.92708 -0.16569 7 C 1 px Ryd( 3p) 0.00107 0.50870 8 C 1 px Ryd( 4p) 0.00108 0.54755 9 C 1 px Ryd( 5p) 0.00011 2.70522 10 C 1 py Val( 2p) 1.06901 -0.12839 11 C 1 py Ryd( 3p) 0.00351 0.45816 12 C 1 py Ryd( 4p) 0.00050 0.64715 13 C 1 py Ryd( 5p) 0.00022 3.19290 14 C 1 pz Val( 2p) 1.22923 -0.12990 15 C 1 pz Ryd( 4p) 0.00536 0.59519 16 C 1 pz Ryd( 3p) 0.00030 0.54564 17 C 1 pz Ryd( 5p) 0.00014 3.18120 18 C 1 dxy Ryd( 3d) 0.00216 1.11562 19 C 1 dxy Ryd( 4d) 0.00011 3.24435 20 C 1 dxz Ryd( 3d) 0.00246 1.19690 21 C 1 dxz Ryd( 4d) 0.00014 3.34760 22 C 1 dyz Ryd( 3d) 0.00098 1.24011 23 C 1 dyz Ryd( 4d) 0.00018 3.43392 24 C 1 dx2y2 Ryd( 3d) 0.00280 1.40950 25 C 1 dx2y2 Ryd( 4d) 0.00008 3.52964 26 C 1 dz2 Ryd( 3d) 0.00236 1.28765 27 C 1 dz2 Ryd( 4d) 0.00009 3.41800 28 C 2 S Cor( 1S) 1.99899 -10.04817 29 C 2 S Val( 2S) 0.88489 -0.15355 30 C 2 S Ryd( 3S) 0.00068 1.06521 31 C 2 S Ryd( 4S) 0.00029 1.54739 32 C 2 S Ryd( 5S) 0.00001 21.17349 33 C 2 px Val( 2p) 1.01788 -0.11682 34 C 2 px Ryd( 4p) 0.00265 0.54819 35 C 2 px Ryd( 3p) 0.00037 0.49412 36 C 2 px Ryd( 5p) 0.00005 2.70756 37 C 2 py Val( 2p) 1.06178 -0.08341 38 C 2 py Ryd( 4p) 0.00607 1.14232 39 C 2 py Ryd( 3p) 0.00061 0.66881 40 C 2 py Ryd( 5p) 0.00016 3.49715 41 C 2 pz Val( 2p) 1.09662 -0.07436 42 C 2 pz Ryd( 4p) 0.00334 0.91135 43 C 2 pz Ryd( 3p) 0.00055 0.62187 44 C 2 pz Ryd( 5p) 0.00020 3.59373 45 C 2 dxy Ryd( 3d) 0.00036 1.09600 46 C 2 dxy Ryd( 4d) 0.00017 3.49812 47 C 2 dxz Ryd( 3d) 0.00007 1.14437 48 C 2 dxz Ryd( 4d) 0.00032 3.45636 49 C 2 dyz Ryd( 3d) 0.00076 1.87065 50 C 2 dyz Ryd( 4d) 0.00091 3.74941 51 C 2 dx2y2 Ryd( 3d) 0.00101 1.54209 52 C 2 dx2y2 Ryd( 4d) 0.00024 3.62595 53 C 2 dz2 Ryd( 3d) 0.00123 2.15302 54 C 2 dz2 Ryd( 4d) 0.00067 3.58643 55 C 3 S Cor( 1S) 1.99903 -10.03639 56 C 3 S Val( 2S) 0.93954 -0.16609 57 C 3 S Ryd( 4S) 0.00145 0.93546 58 C 3 S Ryd( 3S) 0.00015 0.76784 59 C 3 S Ryd( 5S) 0.00002 21.85992 60 C 3 px Val( 2p) 0.98554 -0.11811 61 C 3 px Ryd( 4p) 0.00116 0.51934 62 C 3 px Ryd( 3p) 0.00047 0.33572 63 C 3 px Ryd( 5p) 0.00003 2.79040 64 C 3 py Val( 2p) 1.09581 -0.06343 65 C 3 py Ryd( 4p) 0.00498 0.98370 66 C 3 py Ryd( 3p) 0.00046 0.46845 67 C 3 py Ryd( 5p) 0.00017 3.46702 68 C 3 pz Val( 2p) 1.14224 -0.06342 69 C 3 pz Ryd( 4p) 0.00554 0.99820 70 C 3 pz Ryd( 3p) 0.00033 0.43012 71 C 3 pz Ryd( 5p) 0.00011 3.43321 72 C 3 dxy Ryd( 3d) 0.00024 1.36768 73 C 3 dxy Ryd( 4d) 0.00013 3.05623 74 C 3 dxz Ryd( 3d) 0.00030 1.33214 75 C 3 dxz Ryd( 4d) 0.00006 3.02766 76 C 3 dyz Ryd( 3d) 0.00084 2.08488 77 C 3 dyz Ryd( 4d) 0.00085 3.60889 78 C 3 dx2y2 Ryd( 3d) 0.00125 2.02513 79 C 3 dx2y2 Ryd( 4d) 0.00009 3.41921 80 C 3 dz2 Ryd( 3d) 0.00095 1.86189 81 C 3 dz2 Ryd( 4d) 0.00036 3.51095 82 C 4 S Cor( 1S) 1.99915 -10.03841 83 C 4 S Val( 2S) 0.94975 -0.17437 84 C 4 S Ryd( 4S) 0.00127 1.26252 85 C 4 S Ryd( 3S) 0.00013 1.13288 86 C 4 S Ryd( 5S) 0.00000 21.00252 87 C 4 px Val( 2p) 0.99307 -0.11767 88 C 4 px Ryd( 4p) 0.00108 0.50822 89 C 4 px Ryd( 3p) 0.00032 0.31357 90 C 4 px Ryd( 5p) 0.00002 2.74534 91 C 4 py Val( 2p) 1.08835 -0.05867 92 C 4 py Ryd( 4p) 0.00500 0.88658 93 C 4 py Ryd( 3p) 0.00035 0.46913 94 C 4 py Ryd( 5p) 0.00018 3.38977 95 C 4 pz Val( 2p) 1.14671 -0.06381 96 C 4 pz Ryd( 4p) 0.00659 1.03365 97 C 4 pz Ryd( 3p) 0.00025 0.36876 98 C 4 pz Ryd( 5p) 0.00010 3.42617 99 C 4 dxy Ryd( 3d) 0.00022 1.42832 100 C 4 dxy Ryd( 4d) 0.00012 3.00693 101 C 4 dxz Ryd( 3d) 0.00029 1.36912 102 C 4 dxz Ryd( 4d) 0.00007 2.94820 103 C 4 dyz Ryd( 3d) 0.00075 2.19272 104 C 4 dyz Ryd( 4d) 0.00074 3.55837 105 C 4 dx2y2 Ryd( 3d) 0.00128 2.06412 106 C 4 dx2y2 Ryd( 4d) 0.00015 3.34464 107 C 4 dz2 Ryd( 3d) 0.00086 1.89815 108 C 4 dz2 Ryd( 4d) 0.00046 3.44403 109 C 5 S Cor( 1S) 1.99915 -10.03896 110 C 5 S Val( 2S) 0.95181 -0.17534 111 C 5 S Ryd( 4S) 0.00120 1.03342 112 C 5 S Ryd( 3S) 0.00011 0.99797 113 C 5 S Ryd( 5S) 0.00001 21.50803 114 C 5 px Val( 2p) 0.98890 -0.11777 115 C 5 px Ryd( 4p) 0.00116 0.50601 116 C 5 px Ryd( 3p) 0.00032 0.30919 117 C 5 px Ryd( 5p) 0.00002 2.74325 118 C 5 py Val( 2p) 1.17185 -0.06373 119 C 5 py Ryd( 4p) 0.00682 1.07989 120 C 5 py Ryd( 3p) 0.00025 0.39009 121 C 5 py Ryd( 5p) 0.00005 3.44101 122 C 5 pz Val( 2p) 1.06267 -0.05851 123 C 5 pz Ryd( 4p) 0.00449 0.78374 124 C 5 pz Ryd( 3p) 0.00050 0.48948 125 C 5 pz Ryd( 5p) 0.00020 3.39247 126 C 5 dxy Ryd( 3d) 0.00033 1.40581 127 C 5 dxy Ryd( 4d) 0.00004 2.85683 128 C 5 dxz Ryd( 3d) 0.00018 1.51023 129 C 5 dxz Ryd( 4d) 0.00013 2.96316 130 C 5 dyz Ryd( 3d) 0.00078 2.08287 131 C 5 dyz Ryd( 4d) 0.00039 3.44650 132 C 5 dx2y2 Ryd( 3d) 0.00103 1.70470 133 C 5 dx2y2 Ryd( 4d) 0.00035 3.24334 134 C 5 dz2 Ryd( 3d) 0.00107 2.46567 135 C 5 dz2 Ryd( 4d) 0.00058 3.48137 136 C 6 S Cor( 1S) 1.99915 -10.03841 137 C 6 S Val( 2S) 0.94975 -0.17437 138 C 6 S Ryd( 4S) 0.00127 1.26252 139 C 6 S Ryd( 3S) 0.00013 1.13288 140 C 6 S Ryd( 5S) 0.00000 21.00252 141 C 6 px Val( 2p) 0.99307 -0.11767 142 C 6 px Ryd( 4p) 0.00108 0.50822 143 C 6 px Ryd( 3p) 0.00032 0.31357 144 C 6 px Ryd( 5p) 0.00002 2.74534 145 C 6 py Val( 2p) 1.08835 -0.05867 146 C 6 py Ryd( 4p) 0.00500 0.88658 147 C 6 py Ryd( 3p) 0.00035 0.46913 148 C 6 py Ryd( 5p) 0.00018 3.38977 149 C 6 pz Val( 2p) 1.14671 -0.06381 150 C 6 pz Ryd( 4p) 0.00659 1.03365 151 C 6 pz Ryd( 3p) 0.00025 0.36876 152 C 6 pz Ryd( 5p) 0.00010 3.42617 153 C 6 dxy Ryd( 3d) 0.00022 1.42832 154 C 6 dxy Ryd( 4d) 0.00012 3.00693 155 C 6 dxz Ryd( 3d) 0.00029 1.36912 156 C 6 dxz Ryd( 4d) 0.00007 2.94820 157 C 6 dyz Ryd( 3d) 0.00075 2.19272 158 C 6 dyz Ryd( 4d) 0.00074 3.55837 159 C 6 dx2y2 Ryd( 3d) 0.00128 2.06412 160 C 6 dx2y2 Ryd( 4d) 0.00015 3.34464 161 C 6 dz2 Ryd( 3d) 0.00086 1.89815 162 C 6 dz2 Ryd( 4d) 0.00046 3.44403 163 C 7 S Cor( 1S) 1.99903 -10.03639 164 C 7 S Val( 2S) 0.93954 -0.16609 165 C 7 S Ryd( 4S) 0.00145 0.93546 166 C 7 S Ryd( 3S) 0.00015 0.76784 167 C 7 S Ryd( 5S) 0.00002 21.85992 168 C 7 px Val( 2p) 0.98554 -0.11811 169 C 7 px Ryd( 4p) 0.00116 0.51934 170 C 7 px Ryd( 3p) 0.00047 0.33572 171 C 7 px Ryd( 5p) 0.00003 2.79040 172 C 7 py Val( 2p) 1.09581 -0.06343 173 C 7 py Ryd( 4p) 0.00498 0.98370 174 C 7 py Ryd( 3p) 0.00046 0.46845 175 C 7 py Ryd( 5p) 0.00017 3.46702 176 C 7 pz Val( 2p) 1.14224 -0.06342 177 C 7 pz Ryd( 4p) 0.00554 0.99820 178 C 7 pz Ryd( 3p) 0.00033 0.43012 179 C 7 pz Ryd( 5p) 0.00011 3.43321 180 C 7 dxy Ryd( 3d) 0.00024 1.36768 181 C 7 dxy Ryd( 4d) 0.00013 3.05623 182 C 7 dxz Ryd( 3d) 0.00030 1.33214 183 C 7 dxz Ryd( 4d) 0.00006 3.02766 184 C 7 dyz Ryd( 3d) 0.00084 2.08488 185 C 7 dyz Ryd( 4d) 0.00085 3.60889 186 C 7 dx2y2 Ryd( 3d) 0.00125 2.02513 187 C 7 dx2y2 Ryd( 4d) 0.00009 3.41921 188 C 7 dz2 Ryd( 3d) 0.00095 1.86189 189 C 7 dz2 Ryd( 4d) 0.00036 3.51095 190 H 8 S Val( 1S) 0.79103 0.03808 191 H 8 S Ryd( 2S) 0.00082 1.26183 192 H 8 S Ryd( 3S) 0.00013 1.79056 193 H 8 px Ryd( 2p) 0.00019 1.93330 194 H 8 py Ryd( 2p) 0.00014 2.65228 195 H 8 pz Ryd( 2p) 0.00035 2.82420 196 H 9 S Val( 1S) 0.79103 0.04024 197 H 9 S Ryd( 2S) 0.00059 1.04450 198 H 9 S Ryd( 3S) 0.00015 1.99636 199 H 9 px Ryd( 2p) 0.00020 1.91205 200 H 9 py Ryd( 2p) 0.00014 2.63782 201 H 9 pz Ryd( 2p) 0.00033 2.79490 202 H 10 S Val( 1S) 0.79170 0.04102 203 H 10 S Ryd( 2S) 0.00043 1.02110 204 H 10 S Ryd( 3S) 0.00015 2.02278 205 H 10 px Ryd( 2p) 0.00020 1.91009 206 H 10 py Ryd( 2p) 0.00041 2.88231 207 H 10 pz Ryd( 2p) 0.00005 2.54161 208 H 11 S Val( 1S) 0.79103 0.04024 209 H 11 S Ryd( 2S) 0.00059 1.04450 210 H 11 S Ryd( 3S) 0.00015 1.99636 211 H 11 px Ryd( 2p) 0.00020 1.91205 212 H 11 py Ryd( 2p) 0.00014 2.63782 213 H 11 pz Ryd( 2p) 0.00033 2.79490 214 H 12 S Val( 1S) 0.79103 0.03808 215 H 12 S Ryd( 2S) 0.00082 1.26183 216 H 12 S Ryd( 3S) 0.00013 1.79056 217 H 12 px Ryd( 2p) 0.00019 1.93330 218 H 12 py Ryd( 2p) 0.00014 2.65228 219 H 12 pz Ryd( 2p) 0.00035 2.82420 220 Cl 13 S Cor( 1S) 2.00000 -100.34348 221 Cl 13 S Cor( 2S) 1.99982 -10.37693 222 Cl 13 S Val( 3S) 1.87737 -0.96725 223 Cl 13 S Ryd( 5S) 0.00163 1.15662 224 Cl 13 S Ryd( 4S) 0.00038 1.15561 225 Cl 13 S Ryd( 6S) 0.00000 16.53141 226 Cl 13 S Ryd( 7S) 0.00000 208.40670 227 Cl 13 px Cor( 2p) 1.99996 -7.20852 228 Cl 13 px Val( 3p) 1.35167 -0.26942 229 Cl 13 px Ryd( 4p) 0.00230 0.41975 230 Cl 13 px Ryd( 5p) 0.00031 0.51615 231 Cl 13 px Ryd( 6p) 0.00000 6.05294 232 Cl 13 px Ryd( 7p) 0.00000 22.46076 233 Cl 13 py Cor( 2p) 1.99999 -7.20276 234 Cl 13 py Val( 3p) 1.86964 -0.30260 235 Cl 13 py Ryd( 4p) 0.00130 0.44415 236 Cl 13 py Ryd( 5p) 0.00009 0.54265 237 Cl 13 py Ryd( 6p) 0.00000 5.39305 238 Cl 13 py Ryd( 7p) 0.00000 22.69533 239 Cl 13 pz Cor( 2p) 1.99999 -7.20152 240 Cl 13 pz Val( 3p) 1.97827 -0.30926 241 Cl 13 pz Ryd( 4p) 0.00111 0.40574 242 Cl 13 pz Ryd( 5p) 0.00016 0.56182 243 Cl 13 pz Ryd( 6p) 0.00000 5.06629 244 Cl 13 pz Ryd( 7p) 0.00000 22.77688 245 Cl 13 dxy Ryd( 3d) 0.00292 0.92795 246 Cl 13 dxy Ryd( 4d) 0.00001 2.55726 247 Cl 13 dxz Ryd( 3d) 0.00150 0.81802 248 Cl 13 dxz Ryd( 4d) 0.00000 2.55410 249 Cl 13 dyz Ryd( 3d) 0.00015 0.66769 250 Cl 13 dyz Ryd( 4d) 0.00001 2.37323 251 Cl 13 dx2y2 Ryd( 3d) 0.00278 0.99731 252 Cl 13 dx2y2 Ryd( 4d) 0.00001 2.60061 253 Cl 13 dz2 Ryd( 3d) 0.00147 0.76529 254 Cl 13 dz2 Ryd( 4d) 0.00001 2.42712 255 H 14 S Val( 1S) 0.78575 0.01544 256 H 14 S Ryd( 2S) 0.00115 0.63610 257 H 14 S Ryd( 3S) 0.00014 2.22134 258 H 14 px Ryd( 2p) 0.00018 2.15131 259 H 14 py Ryd( 2p) 0.00014 2.23093 260 H 14 pz Ryd( 2p) 0.00023 2.52267 261 H 15 S Val( 1S) 0.78575 0.01544 262 H 15 S Ryd( 2S) 0.00115 0.63610 263 H 15 S Ryd( 3S) 0.00014 2.22134 264 H 15 px Ryd( 2p) 0.00018 2.15131 265 H 15 py Ryd( 2p) 0.00014 2.23093 266 H 15 pz Ryd( 2p) 0.00023 2.52267 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom Cl 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.33474 1.99898 4.31035 0.02540 6.33474 C 2 -0.08088 1.99899 4.06118 0.02072 6.08088 C 3 -0.18212 1.99903 4.16314 0.01994 6.18212 C 4 -0.19727 1.99915 4.17788 0.02024 6.19727 C 5 -0.19442 1.99915 4.17523 0.02004 6.19442 C 6 -0.19727 1.99915 4.17788 0.02024 6.19727 C 7 -0.18212 1.99903 4.16314 0.01994 6.18212 H 8 0.20734 0.00000 0.79103 0.00163 0.79266 H 9 0.20756 0.00000 0.79103 0.00141 0.79244 H 10 0.20706 0.00000 0.79170 0.00124 0.79294 H 11 0.20756 0.00000 0.79103 0.00141 0.79244 H 12 0.20734 0.00000 0.79103 0.00163 0.79266 Cl 13 -0.09286 9.99976 7.07695 0.01616 17.09286 H 14 0.21241 0.00000 0.78575 0.00184 0.78759 H 15 0.21241 0.00000 0.78575 0.00184 0.78759 ======================================================================= * Total * 0.00000 23.99325 41.83305 0.17370 66.00000 Natural Population -------------------------------------------------------- Core 23.99325 ( 99.9719% of 24) Valence 41.83305 ( 99.6025% of 42) Natural Minimal Basis 65.82630 ( 99.7368% of 66) Natural Rydberg Basis 0.17370 ( 0.2632% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.23)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.88)2p( 3.18)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 8 1S( 0.79) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) Cl 13 [core]3S( 1.88)3p( 5.20)3d( 0.01) H 14 1S( 0.79) H 15 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 62.64069 3.35931 12 15 0 6 3 3 0.44 2(2) 1.90 62.64069 3.35931 12 15 0 6 3 3 0.44 3(1) 1.80 62.64069 3.35931 12 15 0 6 3 3 0.44 4(2) 1.80 62.64069 3.35931 12 15 0 6 3 3 0.44 5(1) 1.70 62.64069 3.35931 12 15 0 6 3 3 0.44 6(2) 1.70 62.64069 3.35931 12 15 0 6 3 3 0.44 7(1) 1.60 64.59458 1.40542 12 18 0 3 0 3 0.44 8(2) 1.60 63.97452 2.02548 12 17 0 4 1 3 0.43 9(3) 1.60 64.59458 1.40542 12 18 0 3 0 3 0.44 10(4) 1.60 63.97452 2.02548 12 17 0 4 1 3 0.43 11(5) 1.60 64.59458 1.40542 12 18 0 3 0 3 0.44 12(6) 1.60 63.97452 2.02548 12 17 0 4 1 3 0.43 13(7) 1.60 64.59458 1.40542 12 18 0 3 0 3 0.44 14(8) 1.60 63.97452 2.02548 12 17 0 4 1 3 0.43 15(9) 1.60 64.59458 1.40542 12 18 0 3 0 3 0.44 16(1) 1.50 64.59458 1.40542 12 18 0 3 0 3 0.44 17(2) 1.50 63.97452 2.02548 12 17 0 4 1 3 0.43 18(3) 1.50 64.59458 1.40542 12 18 0 3 0 3 0.44 19(4) 1.50 63.97452 2.02548 12 17 0 4 1 3 0.43 20(5) 1.50 64.59458 1.40542 12 18 0 3 0 3 0.44 21(6) 1.50 63.97452 2.02548 12 17 0 4 1 3 0.43 22(7) 1.50 64.59458 1.40542 12 18 0 3 0 3 0.44 23(8) 1.50 63.97452 2.02548 12 17 0 4 1 3 0.43 24(9) 1.50 64.59458 1.40542 12 18 0 3 0 3 0.44 25(1) 1.60 64.59458 1.40542 12 18 0 3 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 23.99326 ( 99.972% of 24) Valence Lewis 40.60132 ( 96.670% of 42) ================== ============================ Total Lewis 64.59458 ( 97.871% of 66) ----------------------------------------------------- Valence non-Lewis 1.29525 ( 1.963% of 66) Rydberg non-Lewis 0.11017 ( 0.167% of 66) ================== ============================ Total non-Lewis 1.40542 ( 2.129% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98326) BD ( 1) C 1 - C 2 ( 49.69%) 0.7049* C 1 s( 33.26%)p 2.00( 66.60%)d 0.00( 0.14%) 0.0003 0.5765 -0.0107 0.0073 0.0007 0.0392 0.0098 -0.0005 0.0008 0.8150 -0.0057 -0.0079 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 0.0070 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0301 -0.0057 -0.0209 0.0002 ( 50.31%) 0.7093* C 2 s( 30.77%)p 2.25( 69.18%)d 0.00( 0.05%) -0.0000 0.5547 -0.0012 -0.0013 -0.0009 0.0062 0.0034 -0.0009 0.0004 -0.8316 -0.0003 0.0092 0.0027 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0009 -0.0000 -0.0000 0.0000 -0.0000 -0.0147 -0.0119 0.0038 -0.0106 2. (1.98169) BD ( 1) C 1 -Cl 13 ( 43.62%) 0.6604* C 1 s( 17.17%)p 4.81( 82.51%)d 0.02( 0.32%) 0.0000 0.4135 -0.0242 -0.0124 -0.0006 0.8442 -0.0106 -0.0273 -0.0070 -0.3323 0.0320 0.0047 0.0073 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0024 -0.0000 -0.0000 -0.0000 -0.0000 0.0330 -0.0008 -0.0331 0.0055 ( 56.38%) 0.7509*Cl 13 s( 13.99%)p 6.11( 85.52%)d 0.03( 0.49%) 0.0000 0.0001 0.3723 0.0363 0.0020 0.0000 -0.0000 -0.0001 -0.8562 0.0379 0.0105 -0.0002 0.0001 0.0001 0.3469 -0.0128 -0.0023 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0434 0.0008 0.0000 0.0000 0.0000 0.0000 0.0425 0.0001 -0.0347 0.0004 3. (1.98497) BD ( 1) C 1 - H 14 ( 60.93%) 0.7806* C 1 s( 24.80%)p 3.03( 75.09%)d 0.00( 0.10%) -0.0001 0.4978 0.0132 0.0010 -0.0001 -0.3743 0.0024 -0.0054 -0.0012 -0.3336 0.0078 -0.0088 0.0012 0.7065 0.0156 0.0070 0.0030 0.0041 0.0051 -0.0187 -0.0060 -0.0132 -0.0049 0.0002 0.0017 0.0198 0.0043 ( 39.07%) 0.6251* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0032 0.0001 0.0051 0.0067 -0.0144 4. (1.98497) BD ( 1) C 1 - H 15 ( 60.93%) 0.7806* C 1 s( 24.80%)p 3.03( 75.09%)d 0.00( 0.10%) -0.0001 0.4978 0.0132 0.0010 -0.0001 -0.3743 0.0024 -0.0054 -0.0012 -0.3336 0.0078 -0.0088 0.0012 -0.7065 -0.0156 -0.0070 -0.0030 0.0041 0.0051 0.0187 0.0060 0.0132 0.0049 0.0002 0.0017 0.0198 0.0043 ( 39.07%) 0.6251* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0032 0.0001 0.0051 0.0067 0.0144 5. (1.97298) BD ( 1) C 2 - C 3 ( 50.94%) 0.7137* C 2 s( 34.55%)p 1.89( 65.38%)d 0.00( 0.07%) -0.0000 0.5878 -0.0005 0.0006 0.0003 0.0081 -0.0001 -0.0000 0.0001 0.3923 0.0120 -0.0037 -0.0003 0.7068 -0.0123 -0.0057 0.0007 -0.0002 0.0002 0.0008 -0.0001 0.0095 0.0148 -0.0133 -0.0006 0.0096 0.0107 ( 49.06%) 0.7004* C 3 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0001 0.5981 -0.0038 0.0016 0.0013 0.0082 0.0011 0.0008 0.0003 -0.4255 0.0288 0.0043 0.0020 -0.6775 -0.0059 0.0135 -0.0026 -0.0001 0.0001 0.0000 -0.0001 0.0121 0.0106 -0.0159 0.0043 0.0241 0.0014 6. (1.64535) BD ( 2) C 2 - C 3 ( 51.25%) 0.7159* C 2 s( 0.01%)p99.99( 99.96%)d 2.41( 0.03%) 0.0003 -0.0100 -0.0034 -0.0000 0.0000 0.9996 0.0114 0.0157 0.0038 0.0009 -0.0047 -0.0024 0.0003 -0.0037 -0.0011 -0.0007 -0.0001 0.0104 0.0075 0.0030 0.0075 -0.0002 0.0000 -0.0061 0.0006 0.0001 -0.0002 ( 48.75%) 0.6982* C 3 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 -0.0062 -0.0037 -0.0010 -0.0002 0.9996 0.0107 0.0175 0.0041 0.0042 0.0002 0.0004 0.0004 0.0042 -0.0006 0.0017 -0.0002 0.0002 -0.0009 -0.0165 -0.0055 0.0002 -0.0003 -0.0020 0.0013 0.0005 -0.0004 7. (1.97297) BD ( 1) C 2 - C 7 ( 50.94%) 0.7137* C 2 s( 34.56%)p 1.89( 65.37%)d 0.00( 0.07%) -0.0000 0.5879 -0.0005 0.0006 0.0003 0.0028 -0.0002 -0.0001 0.0001 0.3923 0.0120 -0.0036 -0.0003 -0.7067 0.0123 0.0057 -0.0007 -0.0002 0.0002 -0.0008 0.0001 -0.0095 -0.0148 -0.0133 -0.0006 0.0096 0.0107 ( 49.06%) 0.7004* C 7 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0001 0.5981 -0.0038 0.0016 0.0013 0.0046 0.0011 0.0008 0.0002 -0.4255 0.0288 0.0043 0.0020 0.6775 0.0059 -0.0135 0.0026 -0.0001 0.0001 -0.0000 0.0001 -0.0120 -0.0106 -0.0159 0.0043 0.0241 0.0014 8. (1.97813) BD ( 1) C 3 - C 4 ( 50.26%) 0.7090* C 3 s( 35.86%)p 1.79( 64.03%)d 0.00( 0.11%) -0.0000 0.5986 -0.0182 0.0008 0.0003 0.0001 -0.0004 -0.0001 -0.0000 0.7984 -0.0168 -0.0102 0.0002 0.0273 -0.0403 0.0055 -0.0012 -0.0002 0.0000 -0.0000 0.0000 -0.0060 0.0016 -0.0301 -0.0022 -0.0018 -0.0112 ( 49.74%) 0.7053* C 4 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.12%) 0.0001 0.5978 -0.0119 -0.0009 0.0002 -0.0006 0.0001 -0.0000 0.0000 -0.7990 0.0177 -0.0122 -0.0014 0.0258 -0.0416 -0.0047 -0.0018 0.0001 0.0000 0.0000 -0.0000 0.0053 -0.0016 -0.0313 -0.0016 -0.0019 -0.0116 9. (1.97863) BD ( 1) C 3 - H 12 ( 60.44%) 0.7774* C 3 s( 28.22%)p 2.54( 71.73%)d 0.00( 0.04%) -0.0004 0.5310 0.0178 -0.0023 -0.0014 0.0021 -0.0011 -0.0004 -0.0003 -0.4228 -0.0132 0.0007 0.0021 0.7337 0.0065 0.0011 -0.0020 0.0002 -0.0002 -0.0008 0.0005 -0.0117 -0.0104 -0.0053 0.0004 0.0101 0.0068 ( 39.56%) 0.6290* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0008 -0.0004 0.0106 -0.0183 10. (1.97893) BD ( 1) C 4 - C 5 ( 50.07%) 0.7076* C 4 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0001 0.5978 -0.0126 0.0006 -0.0001 0.0015 0.0000 -0.0000 0.0000 0.4253 -0.0449 0.0014 -0.0012 -0.6770 -0.0038 -0.0125 -0.0013 -0.0000 0.0001 0.0001 -0.0001 -0.0120 -0.0101 -0.0157 0.0055 0.0244 0.0011 ( 49.93%) 0.7066* C 5 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5973 -0.0115 -0.0001 0.0004 0.0004 0.0000 0.0000 -0.0000 -0.3763 -0.0254 0.0102 -0.0019 0.7058 -0.0370 -0.0076 0.0000 0.0001 -0.0001 -0.0001 0.0000 -0.0174 -0.0081 -0.0200 0.0077 0.0170 0.0031 11. (1.65411) BD ( 2) C 4 - C 5 ( 50.15%) 0.7082* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0012 -0.0000 -0.0002 0.9996 0.0167 -0.0154 0.0019 -0.0006 0.0002 0.0005 0.0002 0.0018 0.0001 -0.0001 -0.0000 -0.0031 0.0025 -0.0155 -0.0060 -0.0002 0.0000 -0.0000 0.0001 0.0001 -0.0002 ( 49.85%) 0.7060* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0002 -0.0007 -0.0002 -0.0001 0.9996 0.0181 0.0159 0.0020 0.0004 0.0001 -0.0001 0.0001 -0.0005 -0.0001 -0.0006 0.0000 -0.0152 -0.0034 0.0058 0.0048 -0.0000 0.0000 -0.0001 0.0001 0.0002 -0.0002 12. (1.97936) BD ( 1) C 4 - H 11 ( 60.44%) 0.7774* C 4 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.04%) -0.0004 0.5323 0.0203 0.0001 -0.0001 -0.0010 -0.0003 -0.0000 -0.0001 0.4211 0.0075 -0.0011 -0.0008 0.7337 0.0147 -0.0017 -0.0016 -0.0001 -0.0000 -0.0003 0.0001 0.0143 0.0088 -0.0014 -0.0013 0.0107 0.0068 ( 39.56%) 0.6290* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0010 0.0000 -0.0101 -0.0180 13. (1.97893) BD ( 1) C 5 - C 6 ( 49.93%) 0.7066* C 5 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5973 -0.0115 -0.0001 0.0004 -0.0003 -0.0000 0.0000 -0.0000 -0.3763 -0.0254 0.0102 -0.0019 -0.7058 0.0370 0.0076 -0.0000 0.0001 -0.0001 0.0001 -0.0001 0.0174 0.0081 -0.0200 0.0077 0.0170 0.0031 ( 50.07%) 0.7076* C 6 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0001 0.5978 -0.0126 0.0006 -0.0001 0.0008 0.0000 -0.0000 0.0000 0.4253 -0.0449 0.0014 -0.0012 0.6770 0.0038 0.0125 0.0013 -0.0000 0.0001 -0.0001 0.0001 0.0120 0.0101 -0.0157 0.0055 0.0244 0.0011 14. (1.97947) BD ( 1) C 5 - H 10 ( 60.41%) 0.7772* C 5 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0004 0.5334 0.0191 0.0002 -0.0007 -0.0004 -0.0002 -0.0000 -0.0000 0.8452 0.0161 0.0017 -0.0020 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0143 -0.0088 -0.0112 -0.0064 ( 39.59%) 0.6292* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0010 0.0000 -0.0208 0.0000 15. (1.97813) BD ( 1) C 6 - C 7 ( 49.74%) 0.7053* C 6 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.12%) 0.0001 0.5978 -0.0119 -0.0009 0.0002 -0.0004 0.0001 -0.0000 0.0000 -0.7990 0.0177 -0.0122 -0.0014 -0.0258 0.0416 0.0047 0.0018 0.0001 0.0000 -0.0000 0.0000 -0.0053 0.0016 -0.0313 -0.0016 -0.0019 -0.0116 ( 50.26%) 0.7090* C 7 s( 35.86%)p 1.79( 64.03%)d 0.00( 0.11%) -0.0000 0.5986 -0.0182 0.0008 0.0003 -0.0007 -0.0004 -0.0002 -0.0000 0.7984 -0.0168 -0.0102 0.0002 -0.0273 0.0403 -0.0055 0.0012 -0.0001 0.0000 -0.0000 -0.0000 0.0060 -0.0016 -0.0301 -0.0022 -0.0018 -0.0112 16. (1.66088) BD ( 2) C 6 - C 7 ( 50.28%) 0.7091* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0008 -0.0014 -0.0006 -0.0003 0.9996 0.0167 -0.0165 0.0020 0.0002 0.0006 -0.0009 -0.0001 -0.0020 -0.0003 -0.0001 -0.0003 -0.0124 -0.0063 0.0097 0.0013 -0.0000 -0.0001 -0.0010 0.0007 0.0005 -0.0003 ( 49.72%) 0.7051* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0030 -0.0024 -0.0010 0.0000 0.9996 0.0135 0.0180 0.0027 0.0028 0.0001 0.0001 0.0004 -0.0025 0.0012 -0.0002 0.0000 0.0104 0.0080 0.0100 0.0008 -0.0004 0.0002 -0.0013 0.0007 0.0007 -0.0006 17. (1.97936) BD ( 1) C 6 - H 9 ( 60.44%) 0.7774* C 6 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.04%) 0.0004 -0.5323 -0.0203 -0.0001 0.0001 0.0020 0.0003 -0.0000 0.0001 -0.4211 -0.0075 0.0011 0.0008 0.7337 0.0147 -0.0017 -0.0016 0.0001 0.0000 -0.0003 0.0001 0.0143 0.0088 0.0014 0.0013 -0.0107 -0.0068 ( 39.56%) 0.6290* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0010 -0.0000 0.0101 -0.0180 18. (1.97864) BD ( 1) C 7 - H 8 ( 60.44%) 0.7774* C 7 s( 28.23%)p 2.54( 71.73%)d 0.00( 0.04%) 0.0004 -0.5310 -0.0178 0.0023 0.0014 -0.0010 0.0011 0.0004 0.0003 0.4228 0.0132 -0.0007 -0.0021 0.7337 0.0065 0.0011 -0.0020 -0.0003 0.0002 -0.0008 0.0005 -0.0117 -0.0104 0.0053 -0.0004 -0.0101 -0.0068 ( 39.56%) 0.6290* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0008 0.0004 -0.0106 -0.0183 19. (1.99898) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99898) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 21. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -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 22. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 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 23. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 24. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -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 25. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -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 26. (2.00000) CR ( 1)Cl 13 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 27. (1.99982) CR ( 2)Cl 13 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 28. (1.99996) CR ( 3)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 29. (1.99999) CR ( 4)Cl 13 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 30. (1.99999) CR ( 5)Cl 13 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 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 31. (1.99713) LP ( 1)Cl 13 s( 84.28%)p 0.19( 15.71%)d 0.00( 0.01%) -0.0000 -0.0001 0.9180 -0.0082 -0.0000 0.0000 -0.0000 0.0001 0.3961 -0.0112 0.0014 -0.0001 0.0004 -0.0000 -0.0039 0.0061 -0.0013 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.0016 0.0036 0.0011 32. (1.97881) LP ( 2)Cl 13 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9999 0.0130 0.0027 0.0004 -0.0000 -0.0000 -0.0000 -0.0088 -0.0002 0.0044 0.0002 0.0000 0.0000 -0.0000 -0.0000 33. (1.97463) LP ( 3)Cl 13 s( 1.82%)p54.05( 98.17%)d 0.01( 0.01%) -0.0000 -0.0001 0.1348 -0.0011 0.0009 -0.0001 0.0000 0.0001 -0.3214 -0.0053 0.0005 -0.0005 0.0000 -0.0000 -0.9372 -0.0100 -0.0027 0.0007 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0094 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0051 0.0006 -0.0010 0.0010 34. (0.00547) RY*( 1) C 1 s( 0.00%)p 1.00( 85.20%)d 0.17( 14.80%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0148 0.9164 -0.1083 -0.0135 -0.0000 -0.0000 0.3273 -0.0787 -0.1821 -0.0385 0.0000 -0.0000 -0.0000 0.0000 35. (0.00419) RY*( 2) C 1 s( 3.15%)p21.04( 66.21%)d 9.74( 30.64%) 0.0000 0.0098 -0.0676 0.1632 -0.0128 0.0257 0.2118 0.1273 -0.0024 -0.0338 -0.7579 -0.1094 0.1136 -0.0000 0.0000 -0.0000 0.0000 -0.2925 0.0604 -0.0000 0.0000 0.0000 -0.0000 -0.4611 0.0347 0.0196 -0.0554 36. (0.00190) RY*( 3) C 1 s( 11.64%)p 2.12( 24.73%)d 5.47( 63.63%) -0.0000 0.0131 0.3308 -0.0820 0.0114 0.0510 0.1127 0.3026 -0.1408 -0.0104 -0.2935 -0.1828 -0.0307 0.0000 -0.0000 0.0000 -0.0000 0.7713 0.0415 0.0000 -0.0000 -0.0000 0.0000 0.0953 -0.0422 0.1650 0.0405 37. (0.00175) RY*( 4) C 1 s( 0.00%)p 1.00( 16.71%)d 4.98( 83.29%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 -0.3393 0.1061 -0.2003 -0.0000 -0.0000 0.8139 -0.0654 -0.3200 0.2525 -0.0000 0.0000 -0.0000 -0.0000 38. (0.00121) RY*( 5) C 1 s( 15.83%)p 4.71( 74.63%)d 0.60( 9.54%) 0.0000 0.0042 -0.2371 0.3195 0.0021 0.0087 -0.7339 0.4011 0.0525 -0.0104 0.1091 -0.1771 0.0235 0.0000 -0.0000 0.0000 -0.0000 0.1091 0.1006 0.0000 -0.0000 -0.0000 0.0000 -0.2645 -0.0010 0.0567 0.0143 39. (0.00029) RY*( 6) C 1 s( 0.00%)p 1.00( 44.63%)d 1.24( 55.37%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0105 0.1064 0.5216 -0.4036 0.0000 -0.0000 0.2028 -0.0586 0.6857 -0.1975 0.0000 -0.0000 0.0000 0.0000 40. (0.00027) RY*( 7) C 1 s( 28.96%)p 1.26( 36.58%)d 1.19( 34.46%) 0.0000 -0.0060 0.5140 -0.1411 -0.0744 0.0181 -0.0517 -0.1204 -0.0380 -0.0066 0.2125 -0.2480 -0.4900 0.0000 0.0000 0.0000 -0.0000 -0.0779 0.0045 0.0000 -0.0000 0.0000 -0.0000 -0.5300 0.1916 -0.1438 -0.0134 41. (0.00015) RY*( 8) C 1 s( 13.36%)p 5.68( 75.89%)d 0.80( 10.75%) -0.0000 0.0152 0.2204 0.2888 -0.0382 0.0157 -0.1977 -0.1422 0.0792 0.0013 -0.1839 0.7886 -0.1930 -0.0000 0.0000 0.0000 -0.0000 0.1311 -0.0805 -0.0000 -0.0000 0.0000 0.0000 -0.0609 0.2254 0.1711 0.0059 42. (0.00013) RY*( 9) C 1 s( 13.72%)p 2.57( 35.24%)d 3.72( 51.04%) -0.0000 0.0017 0.3658 0.0218 0.0540 0.0318 0.1726 0.3664 0.0307 0.0180 0.3008 0.0550 0.3043 -0.0000 0.0000 0.0000 -0.0000 -0.3098 0.1441 -0.0000 -0.0000 0.0000 0.0000 -0.0466 0.0558 0.6208 -0.0550 43. (0.00004) RY*(10) C 1 s( 22.33%)p 1.74( 38.93%)d 1.74( 38.74%) 44. (0.00003) RY*(11) C 1 s( 0.00%)p 1.00( 44.39%)d 1.25( 55.61%) 45. (0.00002) RY*(12) C 1 s( 12.35%)p 3.67( 45.29%)d 3.43( 42.36%) 46. (0.00001) RY*(13) C 1 s( 2.62%)p19.50( 51.06%)d17.70( 46.32%) 47. (0.00000) RY*(14) C 1 s( 1.21%)p 2.98( 3.61%)d78.42( 95.17%) 48. (0.00001) RY*(15) C 1 s( 26.19%)p 1.93( 50.60%)d 0.89( 23.21%) 49. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 10.43%)d 8.59( 89.57%) 50. (0.00000) RY*(17) C 1 s( 11.76%)p 6.53( 76.84%)d 0.97( 11.40%) 51. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 3.48%)d27.73( 96.52%) 52. (0.00000) RY*(19) C 1 s( 95.08%)p 0.02( 1.47%)d 0.04( 3.46%) 53. (0.00001) RY*(20) C 1 s( 15.83%)p 0.82( 13.05%)d 4.49( 71.12%) 54. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 95.26%)d 0.05( 4.74%) 55. (0.00000) RY*(22) C 1 s( 25.93%)p 0.25( 6.47%)d 2.61( 67.60%) 56. (0.00671) RY*( 1) C 2 s( 2.83%)p32.02( 90.71%)d 2.28( 6.46%) 0.0000 -0.0101 0.1537 -0.0679 0.0004 0.0076 -0.1916 0.0067 -0.0114 -0.0128 0.9323 0.0276 0.0058 0.0000 0.0004 0.0002 -0.0000 0.0064 -0.0456 -0.0007 -0.0017 0.0000 -0.0000 0.0517 0.0947 -0.1316 0.1831 57. (0.00352) RY*( 2) C 2 s( 0.00%)p 1.00( 90.48%)d 0.11( 9.52%) -0.0000 0.0001 0.0027 0.0027 0.0001 -0.0009 0.0106 0.0009 0.0010 -0.0001 0.0013 -0.0046 -0.0004 -0.0110 -0.9151 0.2524 0.0585 0.0002 0.0024 -0.0259 0.0086 0.1771 -0.2510 0.0017 0.0003 -0.0054 0.0021 58. (0.00346) RY*( 3) C 2 s( 6.43%)p11.40( 73.28%)d 3.16( 20.29%) -0.0000 0.0055 0.1758 0.1825 0.0057 -0.0103 0.7874 0.0745 0.0794 -0.0035 0.0751 -0.3073 -0.0243 0.0001 0.0126 -0.0039 -0.0008 -0.0276 0.1634 0.0014 0.0024 -0.0027 0.0037 0.1236 0.0211 -0.3751 0.1379 59. (0.00118) RY*( 4) C 2 s( 0.00%)p 1.00( 47.71%)d 1.10( 52.29%) 0.0000 0.0000 -0.0001 0.0019 0.0001 -0.0016 -0.0040 -0.0017 -0.0007 -0.0000 -0.0007 -0.0037 0.0004 -0.0125 -0.3448 -0.4836 0.3525 0.0051 0.0015 0.0781 0.0614 -0.5493 0.4596 -0.0023 0.0007 -0.0031 0.0014 60. (0.00098) RY*( 5) C 2 s( 24.59%)p 0.65( 15.95%)d 2.42( 59.47%) -0.0000 0.0046 0.4767 -0.1354 0.0173 0.0021 0.2152 0.0884 0.0414 0.0034 0.0452 0.2529 -0.1938 -0.0001 -0.0023 -0.0024 0.0030 -0.0236 -0.0241 -0.0036 -0.0095 -0.0039 0.0031 0.5043 -0.1488 0.5355 -0.1736 61. (0.00050) RY*( 6) C 2 s( 17.59%)p 1.23( 21.56%)d 3.46( 60.85%) 0.0000 -0.0036 0.4102 0.0852 0.0181 -0.0092 -0.2034 0.0030 -0.0003 -0.0052 -0.0853 -0.3668 -0.1764 -0.0001 0.0061 -0.0085 -0.0322 0.6626 0.1407 0.1217 0.2957 0.0308 -0.0163 -0.1717 0.0315 0.0936 0.0838 62. (0.00043) RY*( 7) C 2 s( 1.05%)p 4.23( 4.42%)d90.45( 94.53%) 0.0000 -0.0051 0.1000 -0.0188 0.0078 0.0027 -0.0105 0.0733 0.0292 -0.0021 -0.0024 -0.1337 -0.1056 0.0006 -0.0084 0.0346 0.0871 0.2220 0.0212 -0.3531 -0.8506 -0.0813 0.0363 -0.1733 0.0273 0.0906 0.0209 63. (0.00037) RY*( 8) C 2 s( 14.84%)p 2.55( 37.84%)d 3.19( 47.31%) -0.0000 0.0194 0.2790 0.2637 -0.0261 0.0143 -0.3337 -0.3712 -0.1534 0.0006 -0.1853 0.0274 0.2649 0.0002 -0.0003 0.0079 0.0155 -0.0098 0.1321 -0.0661 -0.1577 -0.0144 0.0052 0.5340 -0.0523 -0.3581 0.1000 64. (0.00020) RY*( 9) C 2 s( 30.33%)p 1.10( 33.38%)d 1.20( 36.29%) 0.0000 -0.0082 -0.3156 0.4508 0.0201 0.0017 0.0242 -0.2011 -0.0362 -0.0030 0.2385 -0.4289 0.2251 0.0000 0.0002 0.0009 0.0011 -0.0363 0.1658 -0.0048 -0.0108 -0.0011 -0.0001 0.0878 -0.2432 0.4708 -0.2131 65. (0.00013) RY*(10) C 2 s( 31.30%)p 0.33( 10.36%)d 1.86( 58.34%) 0.0000 -0.0111 0.5162 0.1198 -0.1790 0.0052 -0.0705 0.0031 0.0037 -0.0071 -0.0895 -0.1693 0.2488 -0.0001 -0.0006 -0.0018 -0.0019 -0.5527 -0.0751 0.0082 0.0168 0.0029 0.0012 -0.3937 0.0856 0.2271 0.2408 66. (0.00009) RY*(11) C 2 s( 49.62%)p 0.78( 38.68%)d 0.24( 11.70%) 67. (0.00007) RY*(12) C 2 s( 0.00%)p 1.00( 9.18%)d 9.89( 90.82%) 68. (0.00006) RY*(13) C 2 s( 5.46%)p 4.79( 26.17%)d12.52( 68.37%) 69. (0.00005) RY*(14) C 2 s( 0.00%)p 1.00( 86.83%)d 0.15( 13.17%) 70. (0.00002) RY*(15) C 2 s( 14.79%)p 3.75( 55.47%)d 2.01( 29.74%) 71. (0.00000) RY*(16) C 2 s( 0.29%)p99.99( 98.81%)d 3.19( 0.91%) 72. (0.00001) RY*(17) C 2 s( 0.00%)p 1.00( 64.26%)d 0.56( 35.74%) 73. (0.00000) RY*(18) C 2 s( 94.37%)p 0.02( 1.88%)d 0.04( 3.75%) 74. (0.00000) RY*(19) C 2 s( 0.63%)p12.90( 8.12%)d99.99( 91.25%) 75. (0.00000) RY*(20) C 2 s( 3.18%)p 0.57( 1.82%)d29.86( 95.00%) 76. (0.00001) RY*(21) C 2 s( 2.82%)p29.31( 82.64%)d 5.16( 14.54%) 77. (0.00001) RY*(22) C 2 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 78. (0.00626) RY*( 1) C 3 s( 0.11%)p99.99( 90.79%)d82.30( 9.09%) -0.0000 -0.0182 -0.0154 0.0229 0.0034 -0.0006 0.0014 0.0017 0.0020 -0.0121 0.6302 0.0158 -0.0085 0.0276 -0.7077 0.0883 -0.0293 0.0020 -0.0000 0.0133 -0.0077 -0.0877 0.2609 0.0307 -0.0675 -0.0047 -0.0972 79. (0.00248) RY*( 2) C 3 s( 2.81%)p34.15( 95.91%)d 0.46( 1.28%) -0.0000 -0.0138 0.1630 -0.0070 0.0355 -0.0003 0.0596 0.0165 0.0031 -0.0277 -0.7266 0.1245 0.1447 -0.0175 -0.6192 0.0706 0.0371 0.0103 -0.0024 0.0121 0.0005 -0.0049 0.0680 0.0689 0.0064 0.0411 0.0382 80. (0.00125) RY*( 3) C 3 s( 11.36%)p 6.60( 74.96%)d 1.20( 13.68%) 0.0000 0.0064 0.3303 0.0651 0.0146 -0.0076 0.8125 0.2649 0.0567 0.0122 0.0950 -0.0264 -0.0189 -0.0008 0.0560 -0.0371 0.0370 -0.1425 0.1378 0.2709 -0.0425 0.1015 -0.0451 0.0862 -0.0451 0.0009 0.0231 81. (0.00109) RY*( 4) C 3 s( 38.17%)p 0.35( 13.43%)d 1.27( 48.39%) 0.0000 0.0048 0.6124 0.0759 0.0300 0.0055 -0.2700 -0.0840 -0.0299 0.0093 0.1283 -0.1410 -0.0416 -0.0041 -0.1122 -0.0334 0.0396 0.1021 -0.0538 -0.0742 0.0192 0.5181 -0.3303 -0.0618 -0.0082 -0.2551 0.1351 82. (0.00058) RY*( 5) C 3 s( 13.62%)p 3.75( 51.08%)d 2.59( 35.31%) 0.0000 0.0054 0.3682 -0.0140 -0.0188 -0.0009 -0.0661 0.0340 -0.0010 0.0186 0.0231 0.5617 -0.3498 -0.0035 0.1496 0.1756 -0.1151 -0.1030 -0.0226 -0.1323 0.0117 -0.2228 0.3535 -0.0519 0.1559 -0.1409 0.3208 83. (0.00040) RY*( 6) C 3 s( 1.12%)p 4.83( 5.39%)d83.76( 93.49%) 0.0000 0.0025 0.0771 -0.0717 0.0087 0.0099 -0.0666 -0.0422 -0.1037 0.0044 0.0046 0.1123 -0.0716 -0.0020 0.0289 -0.1345 -0.0114 0.6798 0.5069 0.3385 0.2938 -0.0648 0.0683 0.0316 -0.0080 0.0685 -0.0183 84. (0.00031) RY*( 7) C 3 s( 13.80%)p 2.06( 28.47%)d 4.18( 57.73%) 0.0000 0.0024 0.3420 -0.1450 0.0046 -0.0015 -0.1618 0.1187 -0.0106 0.0223 0.0823 0.2330 0.0950 -0.0003 0.0827 -0.2798 0.2976 -0.0578 -0.1083 -0.1427 -0.0550 -0.0096 0.0293 0.2175 -0.0862 0.6243 -0.3055 85. (0.00024) RY*( 8) C 3 s( 24.40%)p 1.40( 34.08%)d 1.70( 41.52%) 0.0000 0.0107 0.2733 0.4113 0.0049 -0.0018 -0.1041 0.1805 -0.0605 0.0066 -0.0545 -0.4741 0.0750 -0.0121 0.1233 0.1746 -0.1205 0.1195 -0.0265 -0.1818 0.0826 -0.3731 0.1997 0.3832 -0.1837 -0.0255 0.0021 86. (0.00016) RY*( 9) C 3 s( 45.05%)p 0.39( 17.57%)d 0.83( 37.38%) -0.0000 -0.0174 -0.0790 0.6564 -0.1143 -0.0002 0.0073 -0.0141 -0.0155 0.0020 -0.0080 0.1218 0.0978 0.0184 0.0721 0.3069 0.2259 0.0961 -0.0000 0.0590 -0.0045 0.3092 0.2178 -0.3535 0.0872 0.2872 -0.0540 87. (0.00012) RY*(10) C 3 s( 6.22%)p 8.19( 50.89%)d 6.90( 42.89%) 0.0000 -0.0186 0.2263 -0.0744 0.0713 0.0040 0.0744 -0.2419 0.0901 -0.0060 -0.0978 -0.3024 -0.3077 -0.0001 -0.0103 -0.0912 -0.4823 0.0753 -0.2092 0.1145 -0.1157 -0.0598 0.1564 -0.3972 0.1017 0.2839 -0.2762 88. (0.00004) RY*(11) C 3 s( 7.18%)p 7.10( 51.00%)d 5.82( 41.82%) 89. (0.00005) RY*(12) C 3 s( 18.97%)p 2.13( 40.49%)d 2.14( 40.54%) 90. (0.00003) RY*(13) C 3 s( 4.24%)p16.03( 68.00%)d 6.54( 27.75%) 91. (0.00003) RY*(14) C 3 s( 0.83%)p34.06( 28.35%)d85.10( 70.82%) 92. (0.00001) RY*(15) C 3 s( 3.89%)p 7.54( 29.33%)d17.17( 66.78%) 93. (0.00000) RY*(16) C 3 s( 0.06%)p29.28( 1.87%)d99.99( 98.07%) 94. (0.00000) RY*(17) C 3 s( 91.96%)p 0.07( 6.20%)d 0.02( 1.84%) 95. (0.00001) RY*(18) C 3 s( 7.29%)p 5.24( 38.16%)d 7.49( 54.56%) 96. (0.00000) RY*(19) C 3 s( 3.54%)p15.12( 53.45%)d12.17( 43.02%) 97. (0.00000) RY*(20) C 3 s( 3.85%)p 3.23( 12.44%)d21.75( 83.71%) 98. (0.00000) RY*(21) C 3 s( 1.66%)p 6.68( 11.08%)d52.55( 87.25%) 99. (0.00000) RY*(22) C 3 s( 0.01%)p 1.00( 97.21%)d 0.03( 2.78%) 100. (0.00662) RY*( 1) C 4 s( 0.31%)p99.99( 89.58%)d32.26( 10.11%) -0.0000 0.0224 -0.0314 0.0404 -0.0033 -0.0001 -0.0057 -0.0026 -0.0023 -0.0191 0.4416 0.0510 0.0358 -0.0274 0.8325 0.0460 0.0244 0.0027 -0.0035 0.0002 -0.0002 -0.0882 0.2528 -0.0613 0.0860 -0.0309 0.1314 101. (0.00221) RY*( 2) C 4 s( 0.29%)p99.99( 99.34%)d 1.28( 0.37%) -0.0000 -0.0009 0.0520 0.0127 -0.0043 0.0003 -0.0120 -0.0006 -0.0010 -0.0421 -0.8453 -0.0922 0.2073 0.0230 0.4571 0.0534 -0.1145 0.0012 0.0015 -0.0023 -0.0011 0.0322 -0.0366 -0.0027 0.0002 -0.0318 0.0170 102. (0.00090) RY*( 3) C 4 s( 0.05%)p99.99( 80.32%)d99.99( 19.63%) -0.0000 0.0017 0.0151 0.0153 0.0038 -0.0118 0.8670 -0.1940 0.1140 -0.0009 -0.0099 0.0209 0.0077 -0.0002 0.0023 0.0104 -0.0023 0.1631 -0.1058 0.3789 -0.1132 -0.0140 0.0095 0.0270 -0.0130 -0.0230 0.0206 103. (0.00074) RY*( 4) C 4 s( 56.72%)p 0.10( 5.46%)d 0.67( 37.82%) -0.0000 0.0096 0.7507 -0.0569 0.0182 0.0010 -0.0229 0.0052 -0.0044 -0.0052 -0.0397 -0.0620 0.0272 -0.0142 -0.1116 0.0759 0.1714 0.0155 0.0148 -0.0237 -0.0031 -0.4500 0.3140 0.0393 -0.0860 -0.2383 0.1019 104. (0.00058) RY*( 5) C 4 s( 1.38%)p29.86( 41.22%)d41.58( 57.40%) -0.0000 0.0021 0.1105 -0.0374 -0.0137 -0.0006 -0.0095 0.0021 0.0005 -0.0030 0.0116 0.5150 0.2576 -0.0004 -0.0671 -0.2630 -0.0814 0.0458 0.0543 -0.0360 -0.0274 0.1207 -0.2655 -0.1502 0.2805 -0.3314 0.5204 105. (0.00038) RY*( 6) C 4 s( 0.54%)p 1.80( 0.97%)d99.99( 98.50%) -0.0000 0.0033 -0.0434 0.0573 0.0141 -0.0075 0.0686 0.0468 0.0009 -0.0016 -0.0005 0.0353 -0.0151 -0.0002 0.0112 0.0273 -0.0191 0.6396 0.5668 -0.3579 -0.3227 -0.0133 0.0239 0.1071 -0.0836 0.0234 -0.0514 106. (0.00024) RY*( 7) C 4 s( 53.02%)p 0.19( 10.06%)d 0.70( 36.92%) -0.0000 -0.0029 0.4623 0.5617 -0.0314 0.0002 -0.0125 -0.0461 0.0024 -0.0047 0.0970 0.0127 0.0490 -0.0137 0.1236 -0.0238 0.2650 0.0064 -0.0040 0.0100 -0.0093 0.3517 -0.3882 -0.1128 -0.0642 0.1637 -0.2257 107. (0.00011) RY*( 8) C 4 s( 15.43%)p 0.34( 5.20%)d 5.15( 79.38%) 0.0000 -0.0234 -0.1814 0.3475 -0.0062 -0.0005 0.0270 0.0415 0.0096 0.0134 -0.0592 -0.0922 -0.0721 0.0266 -0.0547 -0.1469 -0.0823 0.0260 0.0401 -0.0065 -0.0203 -0.5516 -0.0820 -0.6663 0.1637 0.0146 -0.0952 108. (0.00007) RY*( 9) C 4 s( 38.18%)p 0.70( 26.63%)d 0.92( 35.19%) 109. (0.00006) RY*(10) C 4 s( 1.41%)p64.13( 90.71%)d 5.57( 7.88%) 110. (0.00002) RY*(11) C 4 s( 8.84%)p 1.68( 14.84%)d 8.64( 76.32%) 111. (0.00002) RY*(12) C 4 s( 0.86%)p22.99( 19.67%)d92.90( 79.48%) 112. (0.00002) RY*(13) C 4 s( 12.34%)p 5.92( 73.07%)d 1.18( 14.59%) 113. (0.00002) RY*(14) C 4 s( 1.09%)p66.69( 72.98%)d23.70( 25.93%) 114. (0.00002) RY*(15) C 4 s( 6.79%)p 2.94( 19.96%)d10.78( 73.25%) 115. (0.00000) RY*(16) C 4 s( 0.87%)p 5.60( 4.87%)d99.99( 94.26%) 116. (0.00000) RY*(17) C 4 s( 92.30%)p 0.04( 3.96%)d 0.04( 3.74%) 117. (0.00001) RY*(18) C 4 s( 4.00%)p22.55( 90.27%)d 1.43( 5.73%) 118. (0.00000) RY*(19) C 4 s( 0.46%)p99.99( 93.20%)d13.66( 6.33%) 119. (0.00000) RY*(20) C 4 s( 2.88%)p 2.39( 6.88%)d31.29( 90.24%) 120. (0.00001) RY*(21) C 4 s( 0.32%)p99.99( 34.76%)d99.99( 64.92%) 121. (0.00000) RY*(22) C 4 s( 2.03%)p 7.99( 16.26%)d40.17( 81.70%) 122. (0.00637) RY*( 1) C 5 s( 1.46%)p61.26( 89.65%)d 6.07( 8.88%) 0.0000 -0.0204 0.1173 -0.0039 0.0211 0.0002 0.0029 -0.0005 -0.0001 0.0305 -0.9429 0.0709 -0.0397 0.0000 0.0000 0.0000 -0.0000 0.0005 -0.0004 -0.0001 -0.0001 0.0000 0.0000 0.0159 0.1228 -0.0700 0.2620 123. (0.00217) RY*( 2) C 5 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0003 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0482 0.9591 -0.1114 -0.2436 0.0001 -0.0000 0.0004 -0.0022 -0.0599 0.0492 0.0000 -0.0000 -0.0000 0.0000 124. (0.00094) RY*( 3) C 5 s( 0.22%)p99.99( 79.75%)d90.53( 20.03%) 0.0000 0.0017 -0.0327 0.0334 -0.0050 -0.0128 0.8638 0.1934 0.1108 0.0001 -0.0004 -0.0367 0.0003 0.0001 -0.0001 0.0112 -0.0022 0.4095 -0.1660 -0.0434 -0.0365 -0.0026 0.0056 0.0250 -0.0145 -0.0283 0.0116 125. (0.00075) RY*( 4) C 5 s( 44.22%)p 0.06( 2.58%)d 1.20( 53.20%) -0.0000 0.0078 0.6600 -0.0769 0.0260 0.0001 0.0203 0.0068 0.0030 -0.0104 -0.0770 -0.0663 0.1221 0.0000 -0.0001 0.0020 -0.0006 0.0138 -0.0059 -0.0019 -0.0016 -0.0008 0.0016 0.3627 -0.2709 0.4844 -0.3036 126. (0.00072) RY*( 5) C 5 s( 0.00%)p 1.00( 53.74%)d 0.86( 46.26%) -0.0000 0.0000 0.0014 0.0003 -0.0000 -0.0010 0.0135 0.0030 0.0017 -0.0000 -0.0002 -0.0008 0.0003 -0.0049 0.0330 -0.6896 0.2460 0.0064 -0.0026 0.0372 0.0382 0.3121 -0.6019 0.0015 -0.0010 0.0009 -0.0007 127. (0.00037) RY*( 6) C 5 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) -0.0000 0.0001 -0.0007 0.0021 -0.0002 -0.0082 0.0484 0.0111 0.0062 -0.0000 -0.0005 -0.0028 0.0001 -0.0011 -0.0147 -0.0127 -0.0325 0.0230 -0.0092 0.7613 0.6398 -0.0430 0.0672 0.0029 -0.0017 -0.0005 0.0001 128. (0.00019) RY*( 7) C 5 s( 65.29%)p 0.11( 7.41%)d 0.42( 27.30%) -0.0000 -0.0014 0.5074 0.6280 -0.0323 0.0002 0.0022 0.0102 -0.0014 -0.0127 0.1965 0.0347 0.1844 -0.0000 -0.0000 -0.0000 -0.0000 -0.0065 0.0036 0.0001 0.0001 -0.0000 0.0000 -0.2206 0.2655 -0.0426 0.3898 129. (0.00013) RY*( 8) C 5 s( 34.62%)p 0.11( 3.88%)d 1.78( 61.50%) 0.0000 -0.0197 -0.4081 0.4182 0.0665 -0.0010 -0.0043 0.0407 -0.0109 0.0321 -0.1083 0.0020 -0.1556 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0023 -0.0002 -0.0002 0.0000 -0.0000 -0.1215 0.1455 0.7550 -0.0945 130. (0.00007) RY*( 9) C 5 s( 0.00%)p 1.00( 76.34%)d 0.31( 23.66%) 131. (0.00006) RY*(10) C 5 s( 13.05%)p 5.14( 67.11%)d 1.52( 19.85%) 132. (0.00003) RY*(11) C 5 s( 22.46%)p 1.44( 32.30%)d 2.01( 45.24%) 133. (0.00000) RY*(12) C 5 s( 0.00%)p 1.00( 58.64%)d 0.71( 41.36%) 134. (0.00000) RY*(13) C 5 s( 2.44%)p13.08( 31.87%)d26.98( 65.70%) 135. (0.00001) RY*(14) C 5 s( 4.03%)p 7.49( 30.19%)d16.31( 65.78%) 136. (0.00000) RY*(15) C 5 s( 0.36%)p99.99( 99.11%)d 1.48( 0.53%) 137. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 138. (0.00001) RY*(17) C 5 s( 6.12%)p 6.85( 41.91%)d 8.49( 51.97%) 139. (0.00000) RY*(18) C 5 s( 0.03%)p99.99( 99.72%)d 7.17( 0.25%) 140. (0.00000) RY*(19) C 5 s( 0.46%)p10.88( 4.96%)d99.99( 94.58%) 141. (0.00001) RY*(20) C 5 s( 6.07%)p 0.66( 3.98%)d14.81( 89.94%) 142. (0.00000) RY*(21) C 5 s( 83.35%)p 0.11( 9.44%)d 0.09( 7.21%) 143. (0.00000) RY*(22) C 5 s( 15.94%)p 0.48( 7.67%)d 4.79( 76.39%) 144. (0.00662) RY*( 1) C 6 s( 0.31%)p99.99( 89.58%)d32.27( 10.11%) -0.0000 0.0224 -0.0314 0.0404 -0.0034 -0.0005 -0.0060 -0.0026 -0.0023 -0.0191 0.4417 0.0510 0.0358 0.0274 -0.8325 -0.0460 -0.0244 0.0024 -0.0037 -0.0003 0.0000 0.0882 -0.2528 -0.0613 0.0860 -0.0309 0.1314 145. (0.00221) RY*( 2) C 6 s( 0.29%)p99.99( 99.34%)d 1.28( 0.37%) -0.0000 -0.0009 0.0520 0.0127 -0.0043 0.0006 -0.0111 -0.0008 -0.0009 -0.0421 -0.8453 -0.0922 0.2073 -0.0230 -0.4571 -0.0534 0.1145 0.0012 0.0013 0.0018 0.0011 -0.0322 0.0366 -0.0027 0.0002 -0.0318 0.0170 146. (0.00090) RY*( 3) C 6 s( 0.11%)p99.99( 80.36%)d99.99( 19.53%) 0.0000 0.0023 0.0273 0.0190 0.0050 -0.0119 0.8684 -0.1866 0.1136 -0.0012 -0.0095 0.0359 0.0123 0.0005 0.0003 -0.0078 0.0028 0.2359 -0.0384 -0.3344 0.1500 0.0212 -0.0114 0.0342 -0.0163 -0.0323 0.0288 147. (0.00074) RY*( 4) C 6 s( 56.67%)p 0.10( 5.59%)d 0.67( 37.74%) -0.0000 0.0096 0.7503 -0.0575 0.0180 0.0020 -0.0392 0.0085 -0.0064 -0.0052 -0.0396 -0.0637 0.0266 0.0142 0.1115 -0.0761 -0.1717 0.0083 0.0130 0.0282 -0.0011 0.4498 -0.3142 0.0385 -0.0858 -0.2373 0.1008 148. (0.00058) RY*( 5) C 6 s( 1.41%)p29.15( 41.20%)d40.60( 57.38%) -0.0000 0.0021 0.1116 -0.0384 -0.0139 0.0017 -0.0308 0.0065 -0.0021 -0.0029 0.0117 0.5140 0.2575 0.0004 0.0674 0.2633 0.0808 0.0372 0.0527 0.0424 0.0224 -0.1204 0.2653 -0.1517 0.2813 -0.3312 0.5202 149. (0.00037) RY*( 6) C 6 s( 0.47%)p 1.80( 0.84%)d99.99( 98.69%) 0.0000 0.0030 -0.0409 0.0533 0.0129 0.0089 -0.0304 0.0699 -0.0112 -0.0015 0.0002 0.0344 -0.0147 0.0002 -0.0106 -0.0248 0.0173 0.6171 0.5763 0.3981 0.3086 0.0138 -0.0224 0.1001 -0.0792 0.0241 -0.0515 150. (0.00024) RY*( 7) C 6 s( 53.02%)p 0.19( 10.06%)d 0.70( 36.92%) -0.0000 -0.0029 0.4623 0.5617 -0.0314 0.0003 -0.0127 -0.0460 0.0024 -0.0047 0.0970 0.0127 0.0490 0.0137 -0.1236 0.0238 -0.2651 0.0063 -0.0040 -0.0099 0.0093 -0.3516 0.3882 -0.1128 -0.0642 0.1637 -0.2257 151. (0.00011) RY*( 8) C 6 s( 15.38%)p 0.34( 5.20%)d 5.16( 79.42%) 0.0000 -0.0234 -0.1811 0.3469 -0.0063 -0.0002 0.0259 0.0418 0.0096 0.0134 -0.0592 -0.0925 -0.0722 -0.0266 0.0547 0.1470 0.0821 0.0243 0.0391 0.0060 0.0195 0.5514 0.0821 -0.6669 0.1641 0.0148 -0.0953 152. (0.00007) RY*( 9) C 6 s( 38.25%)p 0.69( 26.57%)d 0.92( 35.18%) 153. (0.00006) RY*(10) C 6 s( 1.42%)p63.89( 90.71%)d 5.54( 7.87%) 154. (0.00002) RY*(11) C 6 s( 2.21%)p15.51( 34.23%)d28.81( 63.57%) 155. (0.00002) RY*(12) C 6 s( 10.86%)p 6.64( 72.14%)d 1.56( 16.99%) 156. (0.00002) RY*(13) C 6 s( 8.03%)p 1.67( 13.45%)d 9.77( 78.52%) 157. (0.00002) RY*(14) C 6 s( 1.02%)p69.54( 70.96%)d27.45( 28.02%) 158. (0.00002) RY*(15) C 6 s( 6.94%)p 0.96( 6.68%)d12.46( 86.38%) 159. (0.00000) RY*(16) C 6 s( 0.87%)p 5.85( 5.08%)d99.99( 94.05%) 160. (0.00000) RY*(17) C 6 s( 0.45%)p99.99( 93.25%)d13.94( 6.29%) 161. (0.00000) RY*(18) C 6 s( 92.95%)p 0.04( 3.79%)d 0.04( 3.26%) 162. (0.00000) RY*(19) C 6 s( 3.66%)p20.06( 73.50%)d 6.23( 22.83%) 163. (0.00000) RY*(20) C 6 s( 2.87%)p 2.34( 6.74%)d31.46( 90.39%) 164. (0.00000) RY*(21) C 6 s( 0.70%)p76.70( 53.93%)d64.53( 45.37%) 165. (0.00000) RY*(22) C 6 s( 2.22%)p 7.66( 16.96%)d36.48( 80.82%) 166. (0.00626) RY*( 1) C 7 s( 0.11%)p99.99( 90.80%)d82.17( 9.09%) 0.0000 -0.0182 -0.0154 0.0229 0.0034 -0.0009 0.0011 0.0017 0.0020 -0.0121 0.6303 0.0158 -0.0085 -0.0276 0.7076 -0.0884 0.0294 0.0018 -0.0002 -0.0130 0.0078 0.0877 -0.2609 0.0307 -0.0675 -0.0047 -0.0972 167. (0.00248) RY*( 2) C 7 s( 2.76%)p34.72( 95.97%)d 0.46( 1.27%) -0.0000 -0.0138 0.1617 -0.0072 0.0354 -0.0012 0.0547 0.0153 0.0035 -0.0278 -0.7269 0.1250 0.1448 0.0175 0.6196 -0.0716 -0.0369 0.0061 -0.0070 -0.0077 0.0015 0.0053 -0.0682 0.0683 0.0068 0.0408 0.0384 168. (0.00122) RY*( 3) C 7 s( 12.33%)p 6.03( 74.36%)d 1.08( 13.30%) -0.0000 0.0063 0.3442 0.0681 0.0146 -0.0112 0.8080 0.2681 0.0640 0.0124 0.0936 -0.0225 -0.0198 0.0009 -0.0518 0.0277 -0.0381 -0.1950 0.0959 -0.2400 0.0655 -0.1086 0.0477 0.0845 -0.0425 -0.0045 0.0292 169. (0.00109) RY*( 4) C 7 s( 37.54%)p 0.38( 14.15%)d 1.29( 48.31%) -0.0000 0.0047 0.6074 0.0745 0.0300 0.0052 -0.2813 -0.0882 -0.0334 0.0091 0.1271 -0.1412 -0.0413 0.0042 0.1126 0.0359 -0.0392 0.1215 -0.0421 0.0689 -0.0276 -0.5158 0.3294 -0.0618 -0.0086 -0.2543 0.1339 170. (0.00058) RY*( 5) C 7 s( 13.47%)p 3.86( 51.97%)d 2.57( 34.56%) -0.0000 0.0055 0.3660 -0.0182 -0.0186 0.0014 -0.0812 0.0250 -0.0088 0.0186 0.0224 0.5662 -0.3547 0.0036 -0.1502 -0.1691 0.1183 -0.0525 0.0116 0.1110 -0.0333 0.2260 -0.3570 -0.0540 0.1568 -0.1414 0.3214 171. (0.00040) RY*( 6) C 7 s( 1.37%)p 3.45( 4.73%)d68.40( 93.90%) -0.0000 0.0038 0.1001 -0.0598 0.0112 -0.0069 -0.0155 0.0142 -0.1060 0.0059 0.0088 0.0801 -0.0271 0.0026 -0.0333 0.1626 -0.0277 0.6641 0.5119 -0.3362 -0.2906 0.0730 -0.0550 0.0929 -0.0422 0.1263 -0.0611 172. (0.00031) RY*( 7) C 7 s( 13.16%)p 2.12( 27.84%)d 4.48( 59.00%) -0.0000 0.0017 0.3317 -0.1468 0.0029 0.0014 -0.1685 0.1086 -0.0004 0.0219 0.0827 0.2389 0.0921 -0.0002 -0.0795 0.2670 -0.2962 -0.1152 -0.1550 0.1717 0.0814 -0.0021 -0.0257 0.1989 -0.0767 0.6171 -0.2996 173. (0.00024) RY*( 8) C 7 s( 24.71%)p 1.38( 34.03%)d 1.67( 41.27%) -0.0000 0.0105 0.2747 0.4141 0.0036 -0.0020 -0.1064 0.1841 -0.0555 0.0068 -0.0529 -0.4715 0.0799 0.0119 -0.1241 -0.1793 0.1128 0.0819 -0.0555 0.2045 -0.0665 0.3691 -0.1986 0.3834 -0.1833 -0.0178 -0.0004 174. (0.00016) RY*( 9) C 7 s( 45.04%)p 0.39( 17.76%)d 0.83( 37.20%) 0.0000 -0.0173 -0.0828 0.6559 -0.1145 -0.0008 0.0098 -0.0118 -0.0166 0.0019 -0.0075 0.1250 0.0995 -0.0185 -0.0712 -0.3064 -0.2286 0.0995 0.0060 -0.0624 0.0019 -0.3111 -0.2156 -0.3524 0.0869 0.2836 -0.0518 175. (0.00013) RY*(10) C 7 s( 6.15%)p 8.28( 50.94%)d 6.98( 42.91%) -0.0000 -0.0186 0.2269 -0.0684 0.0707 0.0046 0.0735 -0.2434 0.0870 -0.0059 -0.0983 -0.3020 -0.3082 0.0001 0.0092 0.0920 0.4824 0.0973 -0.1940 -0.1276 0.1074 0.0602 -0.1596 -0.3972 0.1008 0.2843 -0.2763 176. (0.00004) RY*(11) C 7 s( 7.20%)p 7.09( 51.01%)d 5.80( 41.79%) 177. (0.00005) RY*(12) C 7 s( 19.02%)p 2.12( 40.30%)d 2.14( 40.68%) 178. (0.00003) RY*(13) C 7 s( 4.15%)p16.27( 67.51%)d 6.83( 28.34%) 179. (0.00003) RY*(14) C 7 s( 0.87%)p33.38( 29.03%)d80.61( 70.10%) 180. (0.00001) RY*(15) C 7 s( 4.03%)p 7.49( 30.16%)d16.34( 65.81%) 181. (0.00000) RY*(16) C 7 s( 0.06%)p31.28( 1.90%)d99.99( 98.03%) 182. (0.00000) RY*(17) C 7 s( 91.97%)p 0.07( 6.18%)d 0.02( 1.84%) 183. (0.00001) RY*(18) C 7 s( 7.22%)p 5.30( 38.26%)d 7.56( 54.53%) 184. (0.00000) RY*(19) C 7 s( 3.54%)p15.12( 53.47%)d12.16( 43.00%) 185. (0.00000) RY*(20) C 7 s( 3.79%)p 3.04( 11.49%)d22.38( 84.72%) 186. (0.00000) RY*(21) C 7 s( 1.64%)p 6.79( 11.13%)d53.21( 87.23%) 187. (0.00000) RY*(22) C 7 s( 0.01%)p 1.00( 97.17%)d 0.03( 2.82%) 188. (0.00083) RY*( 1) H 8 s( 99.92%)p 0.00( 0.08%) -0.0009 0.9996 0.0030 -0.0100 -0.0159 -0.0212 189. (0.00019) RY*( 2) H 8 s( 3.73%)p25.80( 96.27%) 0.0024 -0.0139 0.1927 -0.9711 -0.0630 -0.1250 190. (0.00015) RY*( 3) H 8 s( 77.92%)p 0.28( 22.08%) 0.0080 -0.0109 0.8826 0.2340 -0.1746 -0.3682 191. (0.00005) RY*( 4) H 8 s( 4.16%)p23.04( 95.84%) 192. (0.00005) RY*( 5) H 8 s( 14.31%)p 5.99( 85.69%) 193. (0.00059) RY*( 1) H 9 s( 98.87%)p 0.01( 1.13%) 0.0027 0.9943 0.0065 -0.0128 0.0749 -0.0742 194. (0.00020) RY*( 2) H 9 s( 0.09%)p99.99( 99.91%) 0.0002 0.0114 0.0286 0.9994 0.0072 -0.0103 195. (0.00017) RY*( 3) H 9 s( 91.87%)p 0.09( 8.13%) 0.0048 -0.0330 0.9579 -0.0304 0.0816 -0.2716 196. (0.00005) RY*( 4) H 9 s( 1.19%)p83.18( 98.81%) 197. (0.00004) RY*( 5) H 9 s( 8.02%)p11.47( 91.98%) 198. (0.00044) RY*( 1) H 10 s( 97.16%)p 0.03( 2.84%) 0.0037 0.9856 0.0152 -0.0057 0.1686 0.0000 199. (0.00020) RY*( 2) H 10 s( 0.02%)p99.99( 99.98%) 0.0000 0.0051 0.0111 0.9999 0.0028 0.0000 200. (0.00016) RY*( 3) H 10 s( 95.47%)p 0.05( 4.53%) 0.0035 -0.0515 0.9757 -0.0112 0.2126 0.0000 201. (0.00005) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 202. (0.00003) RY*( 5) H 10 s( 7.40%)p12.51( 92.60%) 203. (0.00059) RY*( 1) H 11 s( 98.87%)p 0.01( 1.13%) 0.0027 0.9943 0.0065 -0.0128 0.0749 0.0742 204. (0.00020) RY*( 2) H 11 s( 0.09%)p99.99( 99.91%) 0.0002 0.0114 0.0286 0.9994 0.0072 0.0103 205. (0.00017) RY*( 3) H 11 s( 91.87%)p 0.09( 8.13%) 0.0048 -0.0330 0.9579 -0.0304 0.0816 0.2716 206. (0.00005) RY*( 4) H 11 s( 1.19%)p83.18( 98.81%) 207. (0.00004) RY*( 5) H 11 s( 8.02%)p11.47( 91.98%) 208. (0.00083) RY*( 1) H 12 s( 99.92%)p 0.00( 0.08%) -0.0009 0.9996 0.0030 -0.0100 -0.0159 0.0212 209. (0.00019) RY*( 2) H 12 s( 3.73%)p25.80( 96.27%) 0.0024 -0.0139 0.1927 -0.9711 -0.0630 0.1250 210. (0.00015) RY*( 3) H 12 s( 77.92%)p 0.28( 22.08%) 0.0080 -0.0109 0.8826 0.2340 -0.1746 0.3682 211. (0.00005) RY*( 4) H 12 s( 4.16%)p23.04( 95.84%) 212. (0.00005) RY*( 5) H 12 s( 14.31%)p 5.99( 85.69%) 213. (0.00228) RY*( 1)Cl 13 s( 0.00%)p 1.00( 37.70%)d 1.65( 62.30%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0007 0.5766 -0.2107 0.0058 0.0056 0.0000 0.0000 0.7659 0.0002 -0.1862 -0.0416 0.0000 0.0000 -0.0000 -0.0000 214. (0.00225) RY*( 2)Cl 13 s( 0.19%)p99.99( 43.62%)d99.99( 56.19%) 0.0000 0.0000 -0.0033 0.0296 0.0247 -0.0203 0.0001 -0.0000 0.0136 -0.0884 0.2237 -0.0090 -0.0058 0.0000 -0.0062 -0.6085 0.0873 0.0098 0.0021 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.5384 -0.0214 0.0000 -0.0000 -0.0000 -0.0000 -0.4981 0.0120 -0.1483 0.0360 215. (0.00135) RY*( 3)Cl 13 s( 26.47%)p 1.83( 48.53%)d 0.94( 25.00%) 0.0000 0.0000 -0.0117 0.0418 0.5127 0.0027 0.0001 -0.0000 0.0572 0.6614 -0.1361 0.0100 0.0031 0.0000 -0.0230 -0.1274 -0.0929 -0.0234 0.0030 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.2036 -0.0203 0.0000 -0.0000 0.0000 -0.0000 0.3092 0.0681 -0.3281 -0.0133 216. (0.00010) RY*( 4)Cl 13 s( 32.93%)p 1.64( 53.88%)d 0.40( 13.19%) 217. (0.00007) RY*( 5)Cl 13 s( 0.00%)p 1.00( 68.70%)d 0.46( 31.30%) 218. (0.00006) RY*( 6)Cl 13 s( 16.89%)p 3.19( 53.88%)d 1.73( 29.23%) 219. (0.00003) RY*( 7)Cl 13 s( 0.00%)p 1.00( 35.16%)d 1.84( 64.84%) 220. (0.00001) RY*( 8)Cl 13 s( 69.58%)p 0.39( 27.47%)d 0.04( 2.95%) 221. (0.00000) RY*( 9)Cl 13 s( 41.07%)p 1.37( 56.11%)d 0.07( 2.83%) 222. (0.00001) RY*(10)Cl 13 s( 6.52%)p 9.16( 59.78%)d 5.16( 33.70%) 223. (0.00000) RY*(11)Cl 13 s( 1.77%)p54.78( 97.19%)d 0.58( 1.03%) 224. (0.00000) RY*(12)Cl 13 s( 0.28%)p99.99( 99.70%)d 0.08( 0.02%) 225. (0.00001) RY*(13)Cl 13 s( 0.00%)p 1.00( 51.59%)d 0.94( 48.41%) 226. (0.00000) RY*(14)Cl 13 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 227. (0.00000) RY*(15)Cl 13 s( 0.00%)p 1.00( 97.17%)d 0.03( 2.83%) 228. (0.00000) RY*(16)Cl 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 229. (0.00001) RY*(17)Cl 13 s( 1.02%)p47.50( 48.67%)d49.11( 50.31%) 230. (0.00000) RY*(18)Cl 13 s( 0.51%)p 1.60( 0.82%)d99.99( 98.67%) 231. (0.00000) RY*(19)Cl 13 s( 0.07%)p99.99( 99.64%)d 4.13( 0.29%) 232. (0.00000) RY*(20)Cl 13 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 233. (0.00000) RY*(21)Cl 13 s( 99.13%)p 0.00( 0.46%)d 0.00( 0.41%) 234. (0.00000) RY*(22)Cl 13 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 235. (0.00000) RY*(23)Cl 13 s( 0.27%)p99.99( 98.53%)d 4.51( 1.21%) 236. (0.00000) RY*(24)Cl 13 s( 0.28%)p 1.13( 0.31%)d99.99( 99.41%) 237. (0.00000) RY*(25)Cl 13 s( 2.89%)p 4.11( 11.88%)d29.50( 85.23%) 238. (0.00000) RY*(26)Cl 13 s( 0.02%)p 5.33( 0.13%)d99.99( 99.84%) 239. (0.00121) RY*( 1) H 14 s( 95.50%)p 0.05( 4.50%) -0.0051 0.9772 -0.0027 0.2010 0.0505 -0.0454 240. (0.00017) RY*( 2) H 14 s( 51.07%)p 0.96( 48.93%) 0.0030 0.0763 0.7105 -0.4121 0.4761 0.3046 241. (0.00012) RY*( 3) H 14 s( 35.37%)p 1.83( 64.63%) 0.0021 -0.1100 0.5845 0.6812 -0.3841 0.1862 242. (0.00008) RY*( 4) H 14 s( 9.17%)p 9.90( 90.83%) 243. (0.00004) RY*( 5) H 14 s( 8.92%)p10.21( 91.08%) 244. (0.00121) RY*( 1) H 15 s( 95.50%)p 0.05( 4.50%) -0.0051 0.9772 -0.0027 0.2010 0.0505 0.0454 245. (0.00017) RY*( 2) H 15 s( 51.07%)p 0.96( 48.93%) 0.0030 0.0763 0.7105 -0.4121 0.4761 -0.3046 246. (0.00012) RY*( 3) H 15 s( 35.37%)p 1.83( 64.63%) 0.0021 -0.1100 0.5845 0.6812 -0.3841 -0.1862 247. (0.00008) RY*( 4) H 15 s( 9.17%)p 9.90( 90.83%) 248. (0.00004) RY*( 5) H 15 s( 8.92%)p10.21( 91.08%) 249. (0.02673) BD*( 1) C 1 - C 2 ( 50.31%) 0.7093* C 1 s( 33.26%)p 2.00( 66.60%)d 0.00( 0.14%) 0.0003 0.5765 -0.0107 0.0073 0.0007 0.0392 0.0098 -0.0005 0.0008 0.8150 -0.0057 -0.0079 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 0.0070 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0301 -0.0057 -0.0209 0.0002 ( 49.69%) -0.7049* C 2 s( 30.77%)p 2.25( 69.18%)d 0.00( 0.05%) -0.0000 0.5547 -0.0012 -0.0013 -0.0009 0.0062 0.0034 -0.0009 0.0004 -0.8316 -0.0003 0.0092 0.0027 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0009 -0.0000 -0.0000 0.0000 -0.0000 -0.0147 -0.0119 0.0038 -0.0106 250. (0.04365) BD*( 1) C 1 -Cl 13 ( 56.38%) 0.7509* C 1 s( 17.17%)p 4.81( 82.51%)d 0.02( 0.32%) 0.0000 0.4135 -0.0242 -0.0124 -0.0006 0.8442 -0.0106 -0.0273 -0.0070 -0.3323 0.0320 0.0047 0.0073 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0024 -0.0000 -0.0000 -0.0000 -0.0000 0.0330 -0.0008 -0.0331 0.0055 ( 43.62%) -0.6604*Cl 13 s( 13.99%)p 6.11( 85.52%)d 0.03( 0.49%) 0.0000 0.0001 0.3723 0.0363 0.0020 0.0000 -0.0000 -0.0001 -0.8562 0.0379 0.0105 -0.0002 0.0001 0.0001 0.3469 -0.0128 -0.0023 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0434 0.0008 0.0000 0.0000 0.0000 0.0000 0.0425 0.0001 -0.0347 0.0004 251. (0.01716) BD*( 1) C 1 - H 14 ( 39.07%) 0.6251* C 1 s( 24.80%)p 3.03( 75.09%)d 0.00( 0.10%) 0.0001 -0.4978 -0.0132 -0.0010 0.0001 0.3743 -0.0024 0.0054 0.0012 0.3336 -0.0078 0.0088 -0.0012 -0.7065 -0.0156 -0.0070 -0.0030 -0.0041 -0.0051 0.0187 0.0060 0.0132 0.0049 -0.0002 -0.0017 -0.0198 -0.0043 ( 60.93%) -0.7806* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0032 -0.0001 -0.0051 -0.0067 0.0144 252. (0.01716) BD*( 1) C 1 - H 15 ( 39.07%) 0.6251* C 1 s( 24.80%)p 3.03( 75.09%)d 0.00( 0.10%) 0.0001 -0.4978 -0.0132 -0.0010 0.0001 0.3743 -0.0024 0.0054 0.0012 0.3336 -0.0078 0.0088 -0.0012 0.7065 0.0156 0.0070 0.0030 -0.0041 -0.0051 -0.0187 -0.0060 -0.0132 -0.0049 -0.0002 -0.0017 -0.0198 -0.0043 ( 60.93%) -0.7806* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0032 -0.0001 -0.0051 -0.0067 -0.0144 253. (0.02493) BD*( 1) C 2 - C 3 ( 49.06%) 0.7004* C 2 s( 34.55%)p 1.89( 65.38%)d 0.00( 0.07%) 0.0000 -0.5878 0.0005 -0.0006 -0.0003 -0.0081 0.0001 0.0000 -0.0001 -0.3923 -0.0120 0.0037 0.0003 -0.7068 0.0123 0.0057 -0.0007 0.0002 -0.0002 -0.0008 0.0001 -0.0095 -0.0148 0.0133 0.0006 -0.0096 -0.0107 ( 50.94%) -0.7137* C 3 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) -0.0001 -0.5981 0.0038 -0.0016 -0.0013 -0.0082 -0.0011 -0.0008 -0.0003 0.4255 -0.0288 -0.0043 -0.0020 0.6775 0.0059 -0.0135 0.0026 0.0001 -0.0001 -0.0000 0.0001 -0.0121 -0.0106 0.0159 -0.0043 -0.0241 -0.0014 254. (0.35932) BD*( 2) C 2 - C 3 ( 48.75%) 0.6982* C 2 s( 0.01%)p99.99( 99.96%)d 2.41( 0.03%) -0.0003 0.0100 0.0034 0.0000 -0.0000 -0.9996 -0.0114 -0.0157 -0.0038 -0.0009 0.0047 0.0024 -0.0003 0.0037 0.0011 0.0007 0.0001 -0.0104 -0.0075 -0.0030 -0.0075 0.0002 -0.0000 0.0061 -0.0006 -0.0001 0.0002 ( 51.25%) -0.7159* C 3 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0062 0.0037 0.0010 0.0002 -0.9996 -0.0107 -0.0175 -0.0041 -0.0042 -0.0002 -0.0004 -0.0004 -0.0042 0.0006 -0.0017 0.0002 -0.0002 0.0009 0.0165 0.0055 -0.0002 0.0003 0.0020 -0.0013 -0.0005 0.0004 255. (0.02491) BD*( 1) C 2 - C 7 ( 49.06%) 0.7004* C 2 s( 34.56%)p 1.89( 65.37%)d 0.00( 0.07%) 0.0000 -0.5879 0.0005 -0.0006 -0.0003 -0.0028 0.0002 0.0001 -0.0001 -0.3923 -0.0120 0.0036 0.0003 0.7067 -0.0123 -0.0057 0.0007 0.0002 -0.0002 0.0008 -0.0001 0.0095 0.0148 0.0133 0.0006 -0.0096 -0.0107 ( 50.94%) -0.7137* C 7 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) -0.0001 -0.5981 0.0038 -0.0016 -0.0013 -0.0046 -0.0011 -0.0008 -0.0002 0.4255 -0.0288 -0.0043 -0.0020 -0.6775 -0.0059 0.0135 -0.0026 0.0001 -0.0001 0.0000 -0.0001 0.0120 0.0106 0.0159 -0.0043 -0.0241 -0.0014 256. (0.01501) BD*( 1) C 3 - C 4 ( 49.74%) 0.7053* C 3 s( 35.86%)p 1.79( 64.03%)d 0.00( 0.11%) 0.0000 -0.5986 0.0182 -0.0008 -0.0003 -0.0001 0.0004 0.0001 0.0000 -0.7984 0.0168 0.0102 -0.0002 -0.0273 0.0403 -0.0055 0.0012 0.0002 -0.0000 0.0000 -0.0000 0.0060 -0.0016 0.0301 0.0022 0.0018 0.0112 ( 50.26%) -0.7090* C 4 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.12%) -0.0001 -0.5978 0.0119 0.0009 -0.0002 0.0006 -0.0001 0.0000 -0.0000 0.7990 -0.0177 0.0122 0.0014 -0.0258 0.0416 0.0047 0.0018 -0.0001 -0.0000 -0.0000 0.0000 -0.0053 0.0016 0.0313 0.0016 0.0019 0.0116 257. (0.01425) BD*( 1) C 3 - H 12 ( 39.56%) 0.6290* C 3 s( 28.22%)p 2.54( 71.73%)d 0.00( 0.04%) 0.0004 -0.5310 -0.0178 0.0023 0.0014 -0.0021 0.0011 0.0004 0.0003 0.4228 0.0132 -0.0007 -0.0021 -0.7337 -0.0065 -0.0011 0.0020 -0.0002 0.0002 0.0008 -0.0005 0.0117 0.0104 0.0053 -0.0004 -0.0101 -0.0068 ( 60.44%) -0.7774* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0008 0.0004 -0.0106 0.0183 258. (0.01620) BD*( 1) C 4 - C 5 ( 49.93%) 0.7066* C 4 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) -0.0001 -0.5978 0.0126 -0.0006 0.0001 -0.0015 -0.0000 0.0000 -0.0000 -0.4253 0.0449 -0.0014 0.0012 0.6770 0.0038 0.0125 0.0013 0.0000 -0.0001 -0.0001 0.0001 0.0120 0.0101 0.0157 -0.0055 -0.0244 -0.0011 ( 50.07%) -0.7076* C 5 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) -0.0000 -0.5973 0.0115 0.0001 -0.0004 -0.0004 -0.0000 -0.0000 0.0000 0.3763 0.0254 -0.0102 0.0019 -0.7058 0.0370 0.0076 -0.0000 -0.0001 0.0001 0.0001 -0.0000 0.0174 0.0081 0.0200 -0.0077 -0.0170 -0.0031 259. (0.32954) BD*( 2) C 4 - C 5 ( 49.85%) 0.7060* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0012 0.0000 0.0002 -0.9996 -0.0167 0.0154 -0.0019 0.0006 -0.0002 -0.0005 -0.0002 -0.0018 -0.0001 0.0001 0.0000 0.0031 -0.0025 0.0155 0.0060 0.0002 -0.0000 0.0000 -0.0001 -0.0001 0.0002 ( 50.15%) -0.7082* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0002 0.0007 0.0002 0.0001 -0.9996 -0.0181 -0.0159 -0.0020 -0.0004 -0.0001 0.0001 -0.0001 0.0005 0.0001 0.0006 -0.0000 0.0152 0.0034 -0.0058 -0.0048 0.0000 -0.0000 0.0001 -0.0001 -0.0002 0.0002 260. (0.01388) BD*( 1) C 4 - H 11 ( 39.56%) 0.6290* C 4 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.04%) 0.0004 -0.5323 -0.0203 -0.0001 0.0001 0.0010 0.0003 0.0000 0.0001 -0.4211 -0.0075 0.0011 0.0008 -0.7337 -0.0147 0.0017 0.0016 0.0001 0.0000 0.0003 -0.0001 -0.0143 -0.0088 0.0014 0.0013 -0.0107 -0.0068 ( 60.44%) -0.7774* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0010 -0.0000 0.0101 0.0180 261. (0.01619) BD*( 1) C 5 - C 6 ( 50.07%) 0.7076* C 5 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5973 -0.0115 -0.0001 0.0004 -0.0003 -0.0000 0.0000 -0.0000 -0.3763 -0.0254 0.0102 -0.0019 -0.7058 0.0370 0.0076 -0.0000 0.0001 -0.0001 0.0001 -0.0001 0.0174 0.0081 -0.0200 0.0077 0.0170 0.0031 ( 49.93%) -0.7066* C 6 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0001 0.5978 -0.0126 0.0006 -0.0001 0.0008 0.0000 -0.0000 0.0000 0.4253 -0.0449 0.0014 -0.0012 0.6770 0.0038 0.0125 0.0013 -0.0000 0.0001 -0.0001 0.0001 0.0120 0.0101 -0.0157 0.0055 0.0244 0.0011 262. (0.01392) BD*( 1) C 5 - H 10 ( 39.59%) 0.6292* C 5 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0004 -0.5334 -0.0191 -0.0002 0.0007 0.0004 0.0002 0.0000 0.0000 -0.8452 -0.0161 -0.0017 0.0020 0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0143 0.0088 0.0112 0.0064 ( 60.41%) -0.7772* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 -0.0010 -0.0000 0.0208 -0.0000 263. (0.01501) BD*( 1) C 6 - C 7 ( 50.26%) 0.7090* C 6 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.12%) 0.0001 0.5978 -0.0119 -0.0009 0.0002 -0.0004 0.0001 -0.0000 0.0000 -0.7990 0.0177 -0.0122 -0.0014 -0.0258 0.0416 0.0047 0.0018 0.0001 0.0000 -0.0000 0.0000 -0.0053 0.0016 -0.0313 -0.0016 -0.0019 -0.0116 ( 49.74%) -0.7053* C 7 s( 35.86%)p 1.79( 64.03%)d 0.00( 0.11%) -0.0000 0.5986 -0.0182 0.0008 0.0003 -0.0007 -0.0004 -0.0002 -0.0000 0.7984 -0.0168 -0.0102 0.0002 -0.0273 0.0403 -0.0055 0.0012 -0.0001 0.0000 -0.0000 -0.0000 0.0060 -0.0016 -0.0301 -0.0022 -0.0018 -0.0112 264. (0.31926) BD*( 2) C 6 - C 7 ( 49.72%) 0.7051* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0008 0.0014 0.0006 0.0003 -0.9996 -0.0167 0.0165 -0.0020 -0.0002 -0.0006 0.0009 0.0001 0.0020 0.0003 0.0001 0.0003 0.0124 0.0063 -0.0097 -0.0013 0.0000 0.0001 0.0010 -0.0007 -0.0005 0.0003 ( 50.28%) -0.7091* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0030 0.0024 0.0010 -0.0000 -0.9996 -0.0135 -0.0180 -0.0027 -0.0028 -0.0001 -0.0001 -0.0004 0.0025 -0.0012 0.0002 -0.0000 -0.0104 -0.0080 -0.0100 -0.0008 0.0004 -0.0002 0.0013 -0.0007 -0.0007 0.0006 265. (0.01388) BD*( 1) C 6 - H 9 ( 39.56%) 0.6290* C 6 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.04%) -0.0004 0.5323 0.0203 0.0001 -0.0001 -0.0020 -0.0003 0.0000 -0.0001 0.4211 0.0075 -0.0011 -0.0008 -0.7337 -0.0147 0.0017 0.0016 -0.0001 -0.0000 0.0003 -0.0001 -0.0143 -0.0088 -0.0014 -0.0013 0.0107 0.0068 ( 60.44%) -0.7774* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0010 0.0000 -0.0101 0.0180 266. (0.01425) BD*( 1) C 7 - H 8 ( 39.56%) 0.6290* C 7 s( 28.23%)p 2.54( 71.73%)d 0.00( 0.04%) -0.0004 0.5310 0.0178 -0.0023 -0.0014 0.0010 -0.0011 -0.0004 -0.0003 -0.4228 -0.0132 0.0007 0.0021 -0.7337 -0.0065 -0.0011 0.0020 0.0003 -0.0002 0.0008 -0.0005 0.0117 0.0104 -0.0053 0.0004 0.0101 0.0068 ( 60.44%) -0.7774* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0008 -0.0004 0.0106 0.0183 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 89.7 90.0 86.5 3.2 -- -- -- 2. BD ( 1) C 1 -Cl 13 90.0 337.6 90.0 340.2 2.6 -- -- -- 6. BD ( 2) C 2 - C 3 30.5 90.1 89.7 179.7 89.5 90.3 180.3 89.6 8. BD ( 1) C 3 - C 4 89.9 90.0 -- -- -- 91.6 270.0 1.6 10. BD ( 1) C 4 - C 5 149.9 89.9 151.3 89.8 1.4 -- -- -- 11. BD ( 2) C 4 - C 5 149.9 89.9 90.1 180.0 90.0 89.9 180.0 89.9 13. BD ( 1) C 5 - C 6 149.9 269.9 -- -- -- 28.7 89.9 1.4 15. BD ( 1) C 6 - C 7 89.9 270.0 88.4 270.0 1.6 -- -- -- 16. BD ( 2) C 6 - C 7 89.9 270.0 89.9 180.0 90.0 89.9 180.2 90.2 32. LP ( 2)Cl 13 -- -- 0.0 0.0 -- -- -- -- 33. LP ( 3)Cl 13 -- -- 90.0 251.0 -- -- -- -- 254. BD*( 2) C 2 - C 3 30.5 90.1 89.7 179.7 89.5 90.3 180.3 89.6 259. BD*( 2) C 4 - C 5 149.9 89.9 90.1 180.0 90.0 89.9 180.0 89.9 264. BD*( 2) C 6 - C 7 89.9 270.0 89.9 180.0 90.0 89.9 180.2 90.2 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 / 78. RY*( 1) C 3 1.43 1.97 0.047 1. BD ( 1) C 1 - C 2 /166. RY*( 1) C 7 1.43 1.97 0.047 1. BD ( 1) C 1 - C 2 /214. RY*( 2)Cl 13 0.54 1.33 0.024 1. BD ( 1) C 1 - C 2 /253. BD*( 1) C 2 - C 3 2.23 1.23 0.047 1. BD ( 1) C 1 - C 2 /255. BD*( 1) C 2 - C 7 2.22 1.23 0.047 1. BD ( 1) C 1 - C 2 /256. BD*( 1) C 3 - C 4 2.17 1.24 0.046 1. BD ( 1) C 1 - C 2 /263. BD*( 1) C 6 - C 7 2.17 1.24 0.046 2. BD ( 1) C 1 -Cl 13 / 58. RY*( 3) C 2 0.98 1.45 0.034 2. BD ( 1) C 1 -Cl 13 /254. BD*( 2) C 2 - C 3 2.79 0.65 0.042 3. BD ( 1) C 1 - H 14 / 57. RY*( 2) C 2 0.88 1.67 0.034 3. BD ( 1) C 1 - H 14 /213. RY*( 1)Cl 13 0.64 1.18 0.025 3. BD ( 1) C 1 - H 14 /250. BD*( 1) C 1 -Cl 13 0.98 0.62 0.022 3. BD ( 1) C 1 - H 14 /254. BD*( 2) C 2 - C 3 0.78 0.56 0.021 3. BD ( 1) C 1 - H 14 /255. BD*( 1) C 2 - C 7 3.74 1.10 0.057 4. BD ( 1) C 1 - H 15 / 57. RY*( 2) C 2 0.85 1.67 0.034 4. BD ( 1) C 1 - H 15 /213. RY*( 1)Cl 13 0.64 1.18 0.025 4. BD ( 1) C 1 - H 15 /250. BD*( 1) C 1 -Cl 13 0.98 0.62 0.022 4. BD ( 1) C 1 - H 15 /253. BD*( 1) C 2 - C 3 3.76 1.10 0.057 4. BD ( 1) C 1 - H 15 /254. BD*( 2) C 2 - C 3 0.98 0.56 0.023 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 1 0.97 1.31 0.032 5. BD ( 1) C 2 - C 3 /100. RY*( 1) C 4 1.49 1.95 0.048 5. BD ( 1) C 2 - C 3 /101. RY*( 2) C 4 1.36 2.04 0.047 5. BD ( 1) C 2 - C 3 /166. RY*( 1) C 7 1.22 2.00 0.044 5. BD ( 1) C 2 - C 3 /167. RY*( 2) C 7 0.50 1.86 0.027 5. BD ( 1) C 2 - C 3 /249. BD*( 1) C 1 - C 2 2.07 1.11 0.043 5. BD ( 1) C 2 - C 3 /252. BD*( 1) C 1 - H 15 0.71 1.08 0.025 5. BD ( 1) C 2 - C 3 /255. BD*( 1) C 2 - C 7 3.66 1.26 0.061 5. BD ( 1) C 2 - C 3 /256. BD*( 1) C 3 - C 4 3.09 1.27 0.056 5. BD ( 1) C 2 - C 3 /257. BD*( 1) C 3 - H 12 1.02 1.13 0.030 5. BD ( 1) C 2 - C 3 /260. BD*( 1) C 4 - H 11 2.22 1.13 0.045 5. BD ( 1) C 2 - C 3 /266. BD*( 1) C 7 - H 8 2.48 1.13 0.047 6. BD ( 2) C 2 - C 3 / 36. RY*( 3) C 1 0.55 1.17 0.025 6. BD ( 2) C 2 - C 3 /102. RY*( 3) C 4 1.06 0.70 0.027 6. BD ( 2) C 2 - C 3 /168. RY*( 3) C 7 1.19 0.72 0.029 6. BD ( 2) C 2 - C 3 /250. BD*( 1) C 1 -Cl 13 7.47 0.34 0.049 6. BD ( 2) C 2 - C 3 /251. BD*( 1) C 1 - H 14 0.54 0.64 0.018 6. BD ( 2) C 2 - C 3 /252. BD*( 1) C 1 - H 15 0.92 0.64 0.024 6. BD ( 2) C 2 - C 3 /259. BD*( 2) C 4 - C 5 20.05 0.28 0.068 6. BD ( 2) C 2 - C 3 /264. BD*( 2) C 6 - C 7 20.06 0.28 0.068 7. BD ( 1) C 2 - C 7 / 34. RY*( 1) C 1 0.97 1.31 0.032 7. BD ( 1) C 2 - C 7 / 78. RY*( 1) C 3 1.22 2.00 0.044 7. BD ( 1) C 2 - C 7 / 79. RY*( 2) C 3 0.50 1.86 0.027 7. BD ( 1) C 2 - C 7 /144. RY*( 1) C 6 1.49 1.95 0.048 7. BD ( 1) C 2 - C 7 /145. RY*( 2) C 6 1.36 2.04 0.047 7. BD ( 1) C 2 - C 7 /249. BD*( 1) C 1 - C 2 2.07 1.11 0.043 7. BD ( 1) C 2 - C 7 /251. BD*( 1) C 1 - H 14 0.70 1.08 0.025 7. BD ( 1) C 2 - C 7 /253. BD*( 1) C 2 - C 3 3.67 1.26 0.061 7. BD ( 1) C 2 - C 7 /257. BD*( 1) C 3 - H 12 2.48 1.13 0.047 7. BD ( 1) C 2 - C 7 /263. BD*( 1) C 6 - C 7 3.09 1.27 0.056 7. BD ( 1) C 2 - C 7 /265. BD*( 1) C 6 - H 9 2.22 1.13 0.045 7. BD ( 1) C 2 - C 7 /266. BD*( 1) C 7 - H 8 1.02 1.13 0.030 8. BD ( 1) C 3 - C 4 / 56. RY*( 1) C 2 1.17 1.94 0.043 8. BD ( 1) C 3 - C 4 / 57. RY*( 2) C 2 1.28 1.84 0.043 8. BD ( 1) C 3 - C 4 /122. RY*( 1) C 5 1.25 1.98 0.044 8. BD ( 1) C 3 - C 4 /123. RY*( 2) C 5 1.30 2.06 0.046 8. BD ( 1) C 3 - C 4 /249. BD*( 1) C 1 - C 2 3.63 1.11 0.057 8. BD ( 1) C 3 - C 4 /253. BD*( 1) C 2 - C 3 3.43 1.27 0.059 8. BD ( 1) C 3 - C 4 /257. BD*( 1) C 3 - H 12 1.04 1.13 0.031 8. BD ( 1) C 3 - C 4 /258. BD*( 1) C 4 - C 5 2.73 1.27 0.053 8. BD ( 1) C 3 - C 4 /260. BD*( 1) C 4 - H 11 0.98 1.13 0.030 8. BD ( 1) C 3 - C 4 /262. BD*( 1) C 5 - H 10 2.45 1.14 0.047 9. BD ( 1) C 3 - H 12 / 56. RY*( 1) C 2 1.66 1.75 0.048 9. BD ( 1) C 3 - H 12 / 59. RY*( 4) C 2 0.63 2.95 0.039 9. BD ( 1) C 3 - H 12 /100. RY*( 1) C 4 1.32 1.77 0.043 9. BD ( 1) C 3 - H 12 /253. BD*( 1) C 2 - C 3 0.80 1.08 0.026 9. BD ( 1) C 3 - H 12 /255. BD*( 1) C 2 - C 7 4.64 1.08 0.063 9. BD ( 1) C 3 - H 12 /256. BD*( 1) C 3 - C 4 0.68 1.09 0.024 9. BD ( 1) C 3 - H 12 /258. BD*( 1) C 4 - C 5 3.73 1.09 0.057 10. BD ( 1) C 4 - C 5 / 78. RY*( 1) C 3 0.91 2.00 0.038 10. BD ( 1) C 4 - C 5 / 79. RY*( 2) C 3 1.81 1.86 0.052 10. BD ( 1) C 4 - C 5 /144. RY*( 1) C 6 1.29 1.95 0.045 10. BD ( 1) C 4 - C 5 /145. RY*( 2) C 6 1.33 2.04 0.047 10. BD ( 1) C 4 - C 5 /256. BD*( 1) C 3 - C 4 2.79 1.27 0.053 10. BD ( 1) C 4 - C 5 /257. BD*( 1) C 3 - H 12 2.59 1.13 0.048 10. BD ( 1) C 4 - C 5 /260. BD*( 1) C 4 - H 11 0.98 1.13 0.030 10. BD ( 1) C 4 - C 5 /261. BD*( 1) C 5 - C 6 2.71 1.27 0.052 10. BD ( 1) C 4 - C 5 /262. BD*( 1) C 5 - H 10 0.95 1.13 0.029 10. BD ( 1) C 4 - C 5 /265. BD*( 1) C 6 - H 9 2.51 1.13 0.048 11. BD ( 2) C 4 - C 5 / 80. RY*( 3) C 3 0.74 0.74 0.023 11. BD ( 2) C 4 - C 5 /146. RY*( 3) C 6 1.13 0.70 0.028 11. BD ( 2) C 4 - C 5 /254. BD*( 2) C 2 - C 3 20.83 0.28 0.069 11. BD ( 2) C 4 - C 5 /264. BD*( 2) C 6 - C 7 19.88 0.28 0.067 12. BD ( 1) C 4 - H 11 / 78. RY*( 1) C 3 1.60 1.82 0.048 12. BD ( 1) C 4 - H 11 / 82. RY*( 5) C 3 0.61 2.08 0.032 12. BD ( 1) C 4 - H 11 /122. RY*( 1) C 5 1.46 1.79 0.046 12. BD ( 1) C 4 - H 11 /253. BD*( 1) C 2 - C 3 3.82 1.08 0.057 12. BD ( 1) C 4 - H 11 /256. BD*( 1) C 3 - C 4 0.60 1.09 0.023 12. BD ( 1) C 4 - H 11 /258. BD*( 1) C 4 - C 5 0.59 1.09 0.023 12. BD ( 1) C 4 - H 11 /261. BD*( 1) C 5 - C 6 3.77 1.09 0.057 13. BD ( 1) C 5 - C 6 /100. RY*( 1) C 4 1.28 1.95 0.045 13. BD ( 1) C 5 - C 6 /101. RY*( 2) C 4 1.33 2.04 0.047 13. BD ( 1) C 5 - C 6 /166. RY*( 1) C 7 0.91 2.00 0.038 13. BD ( 1) C 5 - C 6 /167. RY*( 2) C 7 1.81 1.86 0.052 13. BD ( 1) C 5 - C 6 /258. BD*( 1) C 4 - C 5 2.71 1.27 0.052 13. BD ( 1) C 5 - C 6 /260. BD*( 1) C 4 - H 11 2.51 1.13 0.048 13. BD ( 1) C 5 - C 6 /262. BD*( 1) C 5 - H 10 0.95 1.13 0.029 13. BD ( 1) C 5 - C 6 /263. BD*( 1) C 6 - C 7 2.79 1.27 0.053 13. BD ( 1) C 5 - C 6 /265. BD*( 1) C 6 - H 9 0.98 1.13 0.030 13. BD ( 1) C 5 - C 6 /266. BD*( 1) C 7 - H 8 2.59 1.13 0.048 14. BD ( 1) C 5 - H 10 /100. RY*( 1) C 4 1.51 1.77 0.046 14. BD ( 1) C 5 - H 10 /144. RY*( 1) C 6 1.51 1.77 0.046 14. BD ( 1) C 5 - H 10 /256. BD*( 1) C 3 - C 4 3.83 1.09 0.058 14. BD ( 1) C 5 - H 10 /258. BD*( 1) C 4 - C 5 0.59 1.09 0.023 14. BD ( 1) C 5 - H 10 /261. BD*( 1) C 5 - C 6 0.59 1.09 0.023 14. BD ( 1) C 5 - H 10 /263. BD*( 1) C 6 - C 7 3.83 1.09 0.058 15. BD ( 1) C 6 - C 7 / 56. RY*( 1) C 2 1.18 1.94 0.043 15. BD ( 1) C 6 - C 7 / 57. RY*( 2) C 2 1.26 1.84 0.043 15. BD ( 1) C 6 - C 7 /122. RY*( 1) C 5 1.25 1.98 0.044 15. BD ( 1) C 6 - C 7 /123. RY*( 2) C 5 1.30 2.06 0.046 15. BD ( 1) C 6 - C 7 /249. BD*( 1) C 1 - C 2 3.63 1.11 0.057 15. BD ( 1) C 6 - C 7 /255. BD*( 1) C 2 - C 7 3.43 1.27 0.059 15. BD ( 1) C 6 - C 7 /261. BD*( 1) C 5 - C 6 2.73 1.27 0.053 15. BD ( 1) C 6 - C 7 /262. BD*( 1) C 5 - H 10 2.45 1.14 0.047 15. BD ( 1) C 6 - C 7 /265. BD*( 1) C 6 - H 9 0.98 1.13 0.030 15. BD ( 1) C 6 - C 7 /266. BD*( 1) C 7 - H 8 1.04 1.13 0.031 16. BD ( 2) C 6 - C 7 /124. RY*( 3) C 5 1.09 0.71 0.027 16. BD ( 2) C 6 - C 7 /254. BD*( 2) C 2 - C 3 20.74 0.28 0.069 16. BD ( 2) C 6 - C 7 /259. BD*( 2) C 4 - C 5 20.53 0.28 0.068 17. BD ( 1) C 6 - H 9 /122. RY*( 1) C 5 1.46 1.79 0.046 17. BD ( 1) C 6 - H 9 /166. RY*( 1) C 7 1.60 1.82 0.048 17. BD ( 1) C 6 - H 9 /170. RY*( 5) C 7 0.61 2.08 0.032 17. BD ( 1) C 6 - H 9 /255. BD*( 1) C 2 - C 7 3.82 1.08 0.057 17. BD ( 1) C 6 - H 9 /258. BD*( 1) C 4 - C 5 3.77 1.09 0.057 17. BD ( 1) C 6 - H 9 /261. BD*( 1) C 5 - C 6 0.59 1.09 0.023 17. BD ( 1) C 6 - H 9 /263. BD*( 1) C 6 - C 7 0.60 1.09 0.023 18. BD ( 1) C 7 - H 8 / 56. RY*( 1) C 2 1.66 1.75 0.048 18. BD ( 1) C 7 - H 8 / 59. RY*( 4) C 2 0.64 2.95 0.039 18. BD ( 1) C 7 - H 8 /144. RY*( 1) C 6 1.32 1.77 0.043 18. BD ( 1) C 7 - H 8 /253. BD*( 1) C 2 - C 3 4.64 1.08 0.063 18. BD ( 1) C 7 - H 8 /255. BD*( 1) C 2 - C 7 0.80 1.08 0.026 18. BD ( 1) C 7 - H 8 /261. BD*( 1) C 5 - C 6 3.73 1.09 0.057 18. BD ( 1) C 7 - H 8 /263. BD*( 1) C 6 - C 7 0.68 1.09 0.024 19. CR ( 1) C 1 / 56. RY*( 1) C 2 1.25 11.34 0.106 19. CR ( 1) C 1 /250. BD*( 1) C 1 -Cl 13 2.52 10.19 0.144 19. CR ( 1) C 1 /253. BD*( 1) C 2 - C 3 0.64 10.67 0.074 19. CR ( 1) C 1 /255. BD*( 1) C 2 - C 7 0.64 10.67 0.074 20. CR ( 1) C 2 / 35. RY*( 2) C 1 0.97 10.66 0.091 20. CR ( 1) C 2 / 79. RY*( 2) C 3 1.55 11.20 0.118 20. CR ( 1) C 2 /167. RY*( 2) C 7 1.55 11.20 0.118 20. CR ( 1) C 2 /256. BD*( 1) C 3 - C 4 0.67 10.61 0.076 20. CR ( 1) C 2 /263. BD*( 1) C 6 - C 7 0.67 10.61 0.076 21. CR ( 1) C 3 / 56. RY*( 1) C 2 0.60 11.27 0.073 21. CR ( 1) C 3 / 57. RY*( 2) C 2 1.67 11.17 0.122 21. CR ( 1) C 3 /101. RY*( 2) C 4 1.59 11.38 0.120 21. CR ( 1) C 3 /249. BD*( 1) C 1 - C 2 0.81 10.44 0.083 21. CR ( 1) C 3 /255. BD*( 1) C 2 - C 7 0.85 10.60 0.085 21. CR ( 1) C 3 /258. BD*( 1) C 4 - C 5 0.72 10.60 0.079 22. CR ( 1) C 4 / 79. RY*( 2) C 3 0.99 11.19 0.094 22. CR ( 1) C 4 /123. RY*( 2) C 5 1.49 11.39 0.116 22. CR ( 1) C 4 /253. BD*( 1) C 2 - C 3 0.75 10.60 0.080 22. CR ( 1) C 4 /261. BD*( 1) C 5 - C 6 0.70 10.60 0.077 23. CR ( 1) C 5 /101. RY*( 2) C 4 1.40 11.38 0.113 23. CR ( 1) C 5 /145. RY*( 2) C 6 1.40 11.38 0.113 23. CR ( 1) C 5 /256. BD*( 1) C 3 - C 4 0.72 10.61 0.078 23. CR ( 1) C 5 /263. BD*( 1) C 6 - C 7 0.72 10.61 0.078 24. CR ( 1) C 6 /123. RY*( 2) C 5 1.49 11.39 0.116 24. CR ( 1) C 6 /167. RY*( 2) C 7 1.00 11.19 0.094 24. CR ( 1) C 6 /255. BD*( 1) C 2 - C 7 0.75 10.60 0.080 24. CR ( 1) C 6 /258. BD*( 1) C 4 - C 5 0.70 10.60 0.077 25. CR ( 1) C 7 / 56. RY*( 1) C 2 0.59 11.27 0.073 25. CR ( 1) C 7 / 57. RY*( 2) C 2 1.68 11.17 0.122 25. CR ( 1) C 7 /145. RY*( 2) C 6 1.59 11.38 0.120 25. CR ( 1) C 7 /249. BD*( 1) C 1 - C 2 0.81 10.44 0.083 25. CR ( 1) C 7 /253. BD*( 1) C 2 - C 3 0.85 10.60 0.085 25. CR ( 1) C 7 /261. BD*( 1) C 5 - C 6 0.72 10.60 0.079 27. CR ( 2)Cl 13 / 38. RY*( 5) C 1 0.85 11.43 0.088 31. LP ( 1)Cl 13 / 38. RY*( 5) C 1 1.43 1.95 0.047 32. LP ( 2)Cl 13 / 34. RY*( 1) C 1 0.59 0.91 0.021 32. LP ( 2)Cl 13 / 37. RY*( 4) C 1 0.57 1.42 0.026 32. LP ( 2)Cl 13 /251. BD*( 1) C 1 - H 14 2.80 0.69 0.039 32. LP ( 2)Cl 13 /252. BD*( 1) C 1 - H 15 2.80 0.69 0.039 33. LP ( 3)Cl 13 / 35. RY*( 2) C 1 1.11 0.94 0.029 33. LP ( 3)Cl 13 /249. BD*( 1) C 1 - C 2 3.35 0.73 0.044 33. LP ( 3)Cl 13 /251. BD*( 1) C 1 - H 14 0.84 0.70 0.022 33. LP ( 3)Cl 13 /252. BD*( 1) C 1 - H 15 0.84 0.70 0.022 33. LP ( 3)Cl 13 /254. BD*( 2) C 2 - C 3 0.72 0.35 0.015 254. BD*( 2) C 2 - C 3 / 80. RY*( 3) C 3 2.36 0.46 0.069 254. BD*( 2) C 2 - C 3 /250. BD*( 1) C 1 -Cl 13 12.31 0.06 0.054 254. BD*( 2) C 2 - C 3 /251. BD*( 1) C 1 - H 14 0.60 0.36 0.030 259. BD*( 2) C 4 - C 5 /102. RY*( 3) C 4 2.47 0.42 0.071 259. BD*( 2) C 4 - C 5 /117. RY*( 18) C 4 0.57 0.48 0.036 259. BD*( 2) C 4 - C 5 /124. RY*( 3) C 5 2.50 0.42 0.071 264. BD*( 2) C 6 - C 7 /146. RY*( 3) C 6 2.37 0.42 0.070 264. BD*( 2) C 6 - C 7 /168. RY*( 3) C 7 1.63 0.44 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7Cl) 1. BD ( 1) C 1 - C 2 1.98326 -0.67150 253(g),255(g),256(v),263(v) 78(v),166(v),214(v) 2. BD ( 1) C 1 -Cl 13 1.98169 -0.62417 254(v),58(v) 3. BD ( 1) C 1 - H 14 1.98497 -0.53823 255(v),250(g),254(v),57(v) 213(v) 4. BD ( 1) C 1 - H 15 1.98497 -0.53823 253(v),254(v),250(g),57(v) 213(v) 5. BD ( 1) C 2 - C 3 1.97298 -0.70478 255(g),256(g),266(v),260(v) 249(g),100(v),101(v),166(v) 257(g),34(v),252(v),167(v) 6. BD ( 2) C 2 - C 3 1.64535 -0.25954 264(v),259(v),250(v),168(v) 102(v),252(v),36(v),251(v) 7. BD ( 1) C 2 - C 7 1.97297 -0.70481 253(g),263(g),257(v),265(v) 249(g),144(v),145(v),78(v) 266(g),34(v),251(v),79(v) 8. BD ( 1) C 3 - C 4 1.97813 -0.70720 249(v),253(g),258(g),262(v) 123(v),57(v),122(v),56(v) 257(g),260(g) 9. BD ( 1) C 3 - H 12 1.97863 -0.52385 255(v),258(v),56(v),100(v) 253(g),256(g),59(v) 10. BD ( 1) C 4 - C 5 1.97893 -0.70624 256(g),261(g),257(v),265(v) 79(v),145(v),144(v),260(g) 262(g),78(v) 11. BD ( 2) C 4 - C 5 1.65411 -0.25903 254(v),264(v),146(v),80(v) 12. BD ( 1) C 4 - H 11 1.97936 -0.52327 253(v),261(v),78(v),122(v) 82(v),256(g),258(g) 13. BD ( 1) C 5 - C 6 1.97893 -0.70624 263(g),258(g),266(v),260(v) 167(v),101(v),100(v),265(g) 262(g),166(v) 14. BD ( 1) C 5 - H 10 1.97947 -0.52401 256(v),263(v),100(v),144(v) 258(g),261(g) 15. BD ( 1) C 6 - C 7 1.97813 -0.70721 249(v),255(g),261(g),262(v) 123(v),57(v),122(v),56(v) 266(g),265(g) 16. BD ( 2) C 6 - C 7 1.66088 -0.25970 254(v),259(v),124(v) 17. BD ( 1) C 6 - H 9 1.97936 -0.52327 255(v),258(v),166(v),122(v) 170(v),263(g),261(g) 18. BD ( 1) C 7 - H 8 1.97864 -0.52385 253(v),261(v),56(v),144(v) 255(g),263(g),59(v) 19. CR ( 1) C 1 1.99898 -10.10951 250(g),56(v),253(v),255(v) 20. CR ( 1) C 2 1.99898 -10.04821 167(v),79(v),35(v),256(v) 263(v) 21. CR ( 1) C 3 1.99904 -10.03669 57(v),101(v),255(v),249(v) 258(v),56(v) 22. CR ( 1) C 4 1.99915 -10.03865 123(v),79(v),253(v),261(v) 23. CR ( 1) C 5 1.99915 -10.03922 101(v),145(v),256(v),263(v) 24. CR ( 1) C 6 1.99915 -10.03865 123(v),167(v),255(v),258(v) 25. CR ( 1) C 7 1.99904 -10.03669 57(v),145(v),253(v),249(v) 261(v),56(v) 26. CR ( 1)Cl 13 2.00000 -100.34348 27. CR ( 2)Cl 13 1.99982 -10.37712 38(v) 28. CR ( 3)Cl 13 1.99996 -7.20849 29. CR ( 4)Cl 13 1.99999 -7.20275 30. CR ( 5)Cl 13 1.99999 -7.20153 31. LP ( 1)Cl 13 1.99713 -0.89671 38(v) 32. LP ( 2)Cl 13 1.97881 -0.30930 251(v),252(v),34(v),37(v) 33. LP ( 3)Cl 13 1.97463 -0.32090 249(v),35(v),254(r),251(v) 252(v) 34. RY*( 1) C 1 0.00547 0.60501 35. RY*( 2) C 1 0.00419 0.61433 36. RY*( 3) C 1 0.00190 0.91322 37. RY*( 4) C 1 0.00175 1.10851 38. RY*( 5) C 1 0.00121 1.05168 39. RY*( 6) C 1 0.00029 0.86423 40. RY*( 7) C 1 0.00027 2.33109 41. RY*( 8) C 1 0.00015 0.66446 42. RY*( 9) C 1 0.00013 1.10811 43. RY*( 10) C 1 0.00004 1.02883 44. RY*( 11) C 1 0.00003 1.85791 45. RY*( 12) C 1 0.00002 3.04735 46. RY*( 13) C 1 0.00001 1.16261 47. RY*( 14) C 1 0.00000 3.13217 48. RY*( 15) C 1 0.00001 2.20840 49. RY*( 16) C 1 0.00000 3.21451 50. RY*( 17) C 1 0.00000 2.19528 51. RY*( 18) C 1 0.00000 3.48509 52. RY*( 19) C 1 0.00000 21.78080 53. RY*( 20) C 1 0.00001 2.92785 54. RY*( 21) C 1 0.00000 2.40231 55. RY*( 22) C 1 0.00000 2.74965 56. RY*( 1) C 2 0.00671 1.22930 57. RY*( 2) C 2 0.00352 1.12920 58. RY*( 3) C 2 0.00346 0.82655 59. RY*( 4) C 2 0.00118 2.42505 60. RY*( 5) C 2 0.00098 1.76600 61. RY*( 6) C 2 0.00050 1.47577 62. RY*( 7) C 2 0.00043 2.86497 63. RY*( 8) C 2 0.00037 1.31104 64. RY*( 9) C 2 0.00020 1.75513 65. RY*( 10) C 2 0.00013 3.28271 66. RY*( 11) C 2 0.00009 2.54780 67. RY*( 12) C 2 0.00007 2.16813 68. RY*( 13) C 2 0.00006 3.00093 69. RY*( 14) C 2 0.00005 3.02347 70. RY*( 15) C 2 0.00002 1.50363 71. RY*( 16) C 2 0.00000 2.81089 72. RY*( 17) C 2 0.00001 1.91739 73. RY*( 18) C 2 0.00000 19.40294 74. RY*( 19) C 2 0.00000 3.21915 75. RY*( 20) C 2 0.00000 3.46477 76. RY*( 21) C 2 0.00001 0.95222 77. RY*( 22) C 2 0.00001 1.60575 78. RY*( 1) C 3 0.00626 1.29631 79. RY*( 2) C 3 0.00248 1.15456 80. RY*( 3) C 3 0.00125 0.48316 81. RY*( 4) C 3 0.00109 1.48581 82. RY*( 5) C 3 0.00058 1.55929 83. RY*( 6) C 3 0.00040 2.66691 84. RY*( 7) C 3 0.00031 1.61717 85. RY*( 8) C 3 0.00024 1.22054 86. RY*( 9) C 3 0.00016 1.68074 87. RY*( 10) C 3 0.00012 2.10024 88. RY*( 11) C 3 0.00004 3.75478 89. RY*( 12) C 3 0.00005 2.16723 90. RY*( 13) C 3 0.00003 1.24488 91. RY*( 14) C 3 0.00003 1.71446 92. RY*( 15) C 3 0.00001 2.84472 93. RY*( 16) C 3 0.00000 3.25731 94. RY*( 17) C 3 0.00000 20.10530 95. RY*( 18) C 3 0.00001 2.77295 96. RY*( 19) C 3 0.00000 1.91115 97. RY*( 20) C 3 0.00000 3.05291 98. RY*( 21) C 3 0.00000 1.43397 99. RY*( 22) C 3 0.00000 2.74316 100. RY*( 1) C 4 0.00662 1.24749 101. RY*( 2) C 4 0.00221 1.33861 102. RY*( 3) C 4 0.00090 0.44007 103. RY*( 4) C 4 0.00074 1.73446 104. RY*( 5) C 4 0.00058 1.68768 105. RY*( 6) C 4 0.00038 2.96640 106. RY*( 7) C 4 0.00024 1.95527 107. RY*( 8) C 4 0.00011 1.92661 108. RY*( 9) C 4 0.00007 1.48433 109. RY*( 10) C 4 0.00006 2.26599 110. RY*( 11) C 4 0.00002 2.95082 111. RY*( 12) C 4 0.00002 1.26123 112. RY*( 13) C 4 0.00002 3.30373 113. RY*( 14) C 4 0.00002 1.23892 114. RY*( 15) C 4 0.00002 3.10809 115. RY*( 16) C 4 0.00000 2.60825 116. RY*( 17) C 4 0.00000 19.89746 117. RY*( 18) C 4 0.00001 0.50151 118. RY*( 19) C 4 0.00000 2.70161 119. RY*( 20) C 4 0.00000 3.24299 120. RY*( 21) C 4 0.00001 1.71098 121. RY*( 22) C 4 0.00000 2.20399 122. RY*( 1) C 5 0.00637 1.26996 123. RY*( 2) C 5 0.00217 1.35622 124. RY*( 3) C 5 0.00094 0.44614 125. RY*( 4) C 5 0.00075 1.77210 126. RY*( 5) C 5 0.00072 1.30711 127. RY*( 6) C 5 0.00037 2.99882 128. RY*( 7) C 5 0.00019 1.82182 129. RY*( 8) C 5 0.00013 1.36929 130. RY*( 9) C 5 0.00007 2.43687 131. RY*( 10) C 5 0.00006 2.70769 132. RY*( 11) C 5 0.00003 2.94484 133. RY*( 12) C 5 0.00000 2.13992 134. RY*( 13) C 5 0.00000 1.42474 135. RY*( 14) C 5 0.00001 2.51909 136. RY*( 15) C 5 0.00000 0.45510 137. RY*( 16) C 5 0.00000 1.46803 138. RY*( 17) C 5 0.00001 3.16208 139. RY*( 18) C 5 0.00000 2.78040 140. RY*( 19) C 5 0.00000 3.01649 141. RY*( 20) C 5 0.00001 3.28741 142. RY*( 21) C 5 0.00000 18.15047 143. RY*( 22) C 5 0.00000 2.98302 144. RY*( 1) C 6 0.00662 1.24748 145. RY*( 2) C 6 0.00221 1.33862 146. RY*( 3) C 6 0.00090 0.44369 147. RY*( 4) C 6 0.00074 1.73416 148. RY*( 5) C 6 0.00058 1.68740 149. RY*( 6) C 6 0.00037 2.96568 150. RY*( 7) C 6 0.00024 1.95532 151. RY*( 8) C 6 0.00011 1.92728 152. RY*( 9) C 6 0.00007 1.48288 153. RY*( 10) C 6 0.00006 2.26542 154. RY*( 11) C 6 0.00002 1.22367 155. RY*( 12) C 6 0.00002 3.08728 156. RY*( 13) C 6 0.00002 3.06572 157. RY*( 14) C 6 0.00002 1.23194 158. RY*( 15) C 6 0.00002 2.98139 159. RY*( 16) C 6 0.00000 2.61674 160. RY*( 17) C 6 0.00000 2.70004 161. RY*( 18) C 6 0.00000 19.98911 162. RY*( 19) C 6 0.00000 0.80913 163. RY*( 20) C 6 0.00000 3.24707 164. RY*( 21) C 6 0.00000 1.57013 165. RY*( 22) C 6 0.00000 2.20631 166. RY*( 1) C 7 0.00626 1.29629 167. RY*( 2) C 7 0.00248 1.15470 168. RY*( 3) C 7 0.00122 0.46346 169. RY*( 4) C 7 0.00109 1.47506 170. RY*( 5) C 7 0.00058 1.56062 171. RY*( 6) C 7 0.00040 2.67605 172. RY*( 7) C 7 0.00031 1.67461 173. RY*( 8) C 7 0.00024 1.20620 174. RY*( 9) C 7 0.00016 1.68572 175. RY*( 10) C 7 0.00013 2.07980 176. RY*( 11) C 7 0.00004 3.73359 177. RY*( 12) C 7 0.00005 2.16242 178. RY*( 13) C 7 0.00003 1.25539 179. RY*( 14) C 7 0.00003 1.72498 180. RY*( 15) C 7 0.00001 2.81788 181. RY*( 16) C 7 0.00000 3.25709 182. RY*( 17) C 7 0.00000 20.10860 183. RY*( 18) C 7 0.00001 2.77006 184. RY*( 19) C 7 0.00000 1.90782 185. RY*( 20) C 7 0.00000 3.07982 186. RY*( 21) C 7 0.00000 1.43282 187. RY*( 22) C 7 0.00000 2.74487 188. RY*( 1) H 8 0.00083 1.25107 189. RY*( 2) H 8 0.00019 1.95609 190. RY*( 3) H 8 0.00015 2.14213 191. RY*( 4) H 8 0.00005 2.57287 192. RY*( 5) H 8 0.00005 2.53753 193. RY*( 1) H 9 0.00059 1.11883 194. RY*( 2) H 9 0.00020 1.91199 195. RY*( 3) H 9 0.00017 2.15417 196. RY*( 4) H 9 0.00005 2.58453 197. RY*( 5) H 9 0.00004 2.61402 198. RY*( 1) H 10 0.00044 1.16763 199. RY*( 2) H 10 0.00020 1.91005 200. RY*( 3) H 10 0.00016 2.13082 201. RY*( 4) H 10 0.00005 2.54161 202. RY*( 5) H 10 0.00003 2.62578 203. RY*( 1) H 11 0.00059 1.11883 204. RY*( 2) H 11 0.00020 1.91199 205. RY*( 3) H 11 0.00017 2.15417 206. RY*( 4) H 11 0.00005 2.58453 207. RY*( 5) H 11 0.00004 2.61402 208. RY*( 1) H 12 0.00083 1.25107 209. RY*( 2) H 12 0.00019 1.95609 210. RY*( 3) H 12 0.00015 2.14213 211. RY*( 4) H 12 0.00005 2.57287 212. RY*( 5) H 12 0.00005 2.53753 213. RY*( 1)Cl 13 0.00228 0.64536 214. RY*( 2)Cl 13 0.00225 0.65680 215. RY*( 3)Cl 13 0.00135 0.58245 216. RY*( 4)Cl 13 0.00010 0.59426 217. RY*( 5)Cl 13 0.00007 0.37436 218. RY*( 6)Cl 13 0.00006 1.75538 219. RY*( 7)Cl 13 0.00003 0.86728 220. RY*( 8)Cl 13 0.00001 0.85846 221. RY*( 9)Cl 13 0.00000 0.96912 222. RY*( 10)Cl 13 0.00001 0.89181 223. RY*( 11)Cl 13 0.00000 5.38127 224. RY*( 12)Cl 13 0.00000 22.76624 225. RY*( 13)Cl 13 0.00001 0.79070 226. RY*( 14)Cl 13 0.00000 208.41077 227. RY*( 15)Cl 13 0.00000 5.12245 228. RY*( 16)Cl 13 0.00000 22.67537 229. RY*( 17)Cl 13 0.00001 0.71403 230. RY*( 18)Cl 13 0.00000 2.55918 231. RY*( 19)Cl 13 0.00000 22.38171 232. RY*( 20)Cl 13 0.00000 2.34519 233. RY*( 21)Cl 13 0.00000 16.42633 234. RY*( 22)Cl 13 0.00000 2.40312 235. RY*( 23)Cl 13 0.00000 5.24258 236. RY*( 24)Cl 13 0.00000 2.57725 237. RY*( 25)Cl 13 0.00000 0.82030 238. RY*( 26)Cl 13 0.00000 2.44880 239. RY*( 1) H 14 0.00121 0.73477 240. RY*( 2) H 14 0.00017 2.30843 241. RY*( 3) H 14 0.00012 1.99472 242. RY*( 4) H 14 0.00008 2.19652 243. RY*( 5) H 14 0.00004 2.52541 244. RY*( 1) H 15 0.00121 0.73477 245. RY*( 2) H 15 0.00017 2.30843 246. RY*( 3) H 15 0.00012 1.99472 247. RY*( 4) H 15 0.00008 2.19652 248. RY*( 5) H 15 0.00004 2.52541 249. BD*( 1) C 1 - C 2 0.02673 0.40767 250. BD*( 1) C 1 -Cl 13 0.04365 0.08359 251. BD*( 1) C 1 - H 14 0.01716 0.37943 252. BD*( 1) C 1 - H 15 0.01716 0.37943 253. BD*( 1) C 2 - C 3 0.02493 0.55898 254. BD*( 2) C 2 - C 3 0.35932 0.02437 264(v),259(v),250(v),80(g) 251(v) 255. BD*( 1) C 2 - C 7 0.02491 0.55901 256. BD*( 1) C 3 - C 4 0.01501 0.56616 257. BD*( 1) C 3 - H 12 0.01425 0.42364 258. BD*( 1) C 4 - C 5 0.01620 0.56409 259. BD*( 2) C 4 - C 5 0.32954 0.02211 264(v),254(v),124(g),102(g) 117(g) 260. BD*( 1) C 4 - H 11 0.01388 0.42643 261. BD*( 1) C 5 - C 6 0.01619 0.56409 262. BD*( 1) C 5 - H 10 0.01392 0.42847 263. BD*( 1) C 6 - C 7 0.01501 0.56616 264. BD*( 2) C 6 - C 7 0.31926 0.02299 259(v),254(v),146(g),168(g) 265. BD*( 1) C 6 - H 9 0.01388 0.42643 266. BD*( 1) C 7 - H 8 0.01425 0.42364 ------------------------------- Total Lewis 64.59458 ( 97.8706%) Valence non-Lewis 1.29525 ( 1.9625%) Rydberg non-Lewis 0.11017 ( 0.1669%) ------------------------------- 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)\C7H7Cl1\BESSELMAN\03-Aug- 2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conn ectivity\\C7H8 chloromethylbenzene Cs\\0,1\C\C,1,1.493588031\C,2,1.396 058394,1,120.5203678\C,3,1.389538639,2,120.5760109,1,-179.6470878,0\C, 4,1.391588278,3,120.0431575,2,-0.01128234,0\C,5,1.391588278,4,119.8036 821,3,0.09882842,0\C,2,1.396058394,3,118.9578637,4,-0.07537272,0\H,7,1 .084461284,2,119.5457188,3,179.9227434,0\H,6,1.083449018,5,120.1036067 ,4,179.7878909,0\H,5,1.083447531,6,120.0980565,7,-179.9343587,0\H,4,1. 083449018,5,120.1036067,6,-179.7878909,0\H,3,1.084461284,4,119.8780946 ,5,179.8355822,0\Cl,1,1.841602939,2,112.1075135,3,-90.21750519,0\H,1,1 .086459473,2,112.3322927,3,27.60847839,0\H,1,1.086459473,2,112.3322927 ,3,151.9565112,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-731.2695617\ RMSD=9.922e-09\Dipole=0.0027413,-0.7221297,0.5419961\Quadrupole=3.1516 884,-3.6462629,0.4945745,0.0258068,-0.0109213,2.8768939\PG=CS [SG(C3H1 Cl1),X(C4H6)]\\@ The archive entry for this job was punched. BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 1 minutes 48.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 48.6 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:22:06 2024.