Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128776/Gau-184862.inp" -scrdir="/scratch/webmo-1704971/128776/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 184863. 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 8-Apr-2024 ****************************************** -------------------------------------------------------------------- #N MP2/6-311+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=9,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ----------------------------------- C10H7O2N N-phenylmaleimide C2 (MP2) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 N 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 6 A10 1 D9 0 H 12 B12 7 A11 6 D10 0 H 11 B13 12 A12 7 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 O 5 B17 4 A16 2 D15 0 H 4 B18 2 A17 1 D16 0 O 1 B19 2 A18 3 D17 0 Variables: B1 1.49702 B2 1.08173 B3 1.33878 B4 1.49702 B5 1.40582 B6 1.41857 B7 1.39639 B8 1.39381 B9 1.39587 B10 1.39587 B11 1.39639 B12 1.08399 B13 1.08523 B14 1.08514 B15 1.08523 B16 1.08399 B17 1.21308 B18 1.08173 B19 1.21308 A1 121.87376 A2 108.81693 A3 108.81693 A4 106.13562 A5 124.95259 A6 119.58687 A7 119.31002 A8 120.37574 A9 119.79543 A10 119.58687 A11 119.87715 A12 119.46731 A13 120.10229 A14 119.46731 A15 119.87715 A16 127.71164 A17 129.30925 A18 127.71164 D1 179.92663 D2 -0.07731 D3 -179.86302 D4 179.97787 D5 46.79427 D6 -179.61583 D7 -0.77214 D8 0.39044 D9 -133.20573 D10 -0.09619 D11 179.62375 D12 -179.60956 D13 179.62375 D14 -0.09619 D15 179.94758 D16 179.84216 D17 0.02095 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 1.497017 3 1 0 0.918623 0.000000 2.068226 4 6 0 -1.267223 0.001623 1.928833 5 6 0 -2.181318 0.004705 0.743303 6 7 0 -1.350433 0.003229 -0.390693 7 6 0 -1.807983 0.004772 -1.733442 8 6 0 -1.245478 -0.881283 -2.654522 9 6 0 -1.693739 -0.869292 -3.974227 10 6 0 -2.705726 0.007799 -4.368002 11 6 0 -3.266090 0.883367 -3.436424 12 6 0 -2.815248 0.892326 -2.117575 13 1 0 -3.242177 1.572494 -1.389463 14 1 0 -4.053079 1.567820 -3.736240 15 1 0 -3.055733 0.008979 -5.395150 16 1 0 -1.254050 -1.552574 -4.693613 17 1 0 -0.463264 -1.562649 -2.339998 18 8 0 -3.394395 0.005911 0.741656 19 1 0 -1.645922 -0.000198 2.942111 20 8 0 0.959666 -0.000351 -0.742026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497017 0.000000 3 H 2.263057 1.081734 0.000000 4 C 2.307868 1.338776 2.190287 0.000000 5 C 2.304489 2.307868 3.371213 1.497017 0.000000 6 N 1.405817 2.321019 3.345880 2.321019 1.405817 7 C 2.504725 3.701985 4.678364 3.701985 2.504725 8 C 3.061758 4.423025 5.269188 4.667670 3.634004 9 C 4.406688 5.793007 6.640132 5.982184 4.822520 10 C 5.138138 6.459061 7.386542 6.459061 5.138138 11 C 4.822520 5.982184 6.970893 5.793007 4.406688 12 C 3.634004 4.667670 5.679698 4.423025 3.061758 13 H 3.862001 4.616948 5.633880 4.168833 2.851679 14 H 5.731056 6.802389 7.801777 6.504385 5.100307 15 H 6.200421 7.539200 8.455623 7.539200 6.200421 16 H 5.100307 6.504385 7.270039 6.802389 5.731056 17 H 2.851679 4.168833 4.876876 4.616948 3.862001 18 O 3.474479 3.477430 4.512422 2.436036 1.213079 19 H 3.371213 2.190287 2.709348 1.081734 2.263057 20 O 1.213079 2.436036 2.810551 3.477430 3.474479 6 7 8 9 10 6 N 0.000000 7 C 1.418566 0.000000 8 C 2.432755 1.396386 0.000000 9 C 3.704169 2.407936 1.393809 0.000000 10 C 4.201884 2.783318 2.420497 1.395874 0.000000 11 C 3.704169 2.407936 2.794322 2.415229 1.395874 12 C 2.432755 1.396386 2.428617 2.794322 2.420497 13 H 2.653079 2.152437 3.407081 3.878270 3.407014 14 H 4.576563 3.390395 3.879542 3.400388 2.155957 15 H 5.287028 3.868462 3.403032 2.155321 1.085144 16 H 4.576563 3.390395 2.146764 1.085227 2.155957 17 H 2.653079 2.152437 1.083994 2.159982 3.407014 18 O 2.336665 2.939866 4.115699 5.088984 5.155858 19 H 3.345880 4.678364 5.679698 6.970893 7.386542 20 O 2.336665 2.939866 3.048991 4.271153 5.155858 11 12 13 14 15 11 C 0.000000 12 C 1.393809 0.000000 13 H 2.159982 1.083994 0.000000 14 H 1.085227 2.146764 2.482932 0.000000 15 H 2.155321 3.403032 4.304052 2.485289 0.000000 16 H 3.400388 3.879542 4.963477 4.299766 2.485289 17 H 3.878270 3.407081 4.295927 4.963477 4.304052 18 O 4.271153 3.048991 2.649343 4.788004 6.146143 19 H 6.640132 5.269188 4.876876 7.270039 8.455623 20 O 5.088984 4.115699 4.533045 6.045833 6.146143 16 17 18 19 20 16 H 0.000000 17 H 2.482932 0.000000 18 O 6.045833 4.533045 0.000000 19 H 7.801777 5.633880 2.810551 0.000000 20 O 4.788004 2.649343 4.599912 4.512422 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839871 -0.788849 1.566159 2 6 0 0.488297 -0.457871 2.983166 3 1 0 0.989381 -0.925347 3.820143 4 6 0 -0.488297 0.457871 2.983166 5 6 0 -0.839871 0.788849 1.566159 6 7 0 0.000000 -0.000000 0.760769 7 6 0 -0.000000 0.000000 -0.657797 8 6 0 -0.000000 -1.214308 -1.347252 9 6 0 0.008149 -1.207587 -2.741021 10 6 0 -0.000000 0.000000 -3.441115 11 6 0 -0.008149 1.207587 -2.741021 12 6 0 0.000000 1.214308 -1.347252 13 1 0 -0.001578 2.147963 -0.796498 14 1 0 -0.014373 2.149835 -3.279396 15 1 0 -0.000000 0.000000 -4.526259 16 1 0 0.014373 -2.149835 -3.279396 17 1 0 0.001578 -2.147963 -0.796498 18 8 0 -1.677510 1.573454 1.173327 19 1 0 -0.989381 0.925347 3.820143 20 8 0 1.677510 -1.573454 1.173327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594736 0.6264923 0.4882247 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** There are 218 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted cartesian basis functions of B symmetry. There are 202 symmetry adapted basis functions of A symmetry. There are 191 symmetry adapted basis functions of B symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.8254122736 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.62D-06 NBF= 202 191 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 202 191 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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 (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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(RHF) = -587.103870564 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 393 NBasis= 393 NAE= 45 NBE= 45 NFC= 13 NFV= 0 NROrb= 380 NOA= 32 NOB= 32 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.16494156D+03 Disk-based method using OVN memory for 32 occupieds at a time. Estimated scratch disk usage= 1263558528 words. Actual scratch disk usage= 1189529472 words. JobTyp=1 Pass 1: I= 1 to 32 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9509845981D-01 E2= -0.2725658370D+00 alpha-beta T2 = 0.4858364185D+00 E2= -0.1469639117D+01 beta-beta T2 = 0.9509845981D-01 E2= -0.2725658370D+00 ANorm= 0.1294617062D+01 E2 = -0.2014770790D+01 EUMP2 = -0.58911864135400D+03 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57166 -20.57166 -15.62976 -11.39556 -11.39555 Alpha occ. eigenvalues -- -11.29574 -11.29404 -11.29133 -11.24452 -11.24451 Alpha occ. eigenvalues -- -11.24295 -11.24254 -11.24096 -1.43702 -1.41570 Alpha occ. eigenvalues -- -1.30187 -1.17023 -1.12111 -1.02575 -1.01586 Alpha occ. eigenvalues -- -0.93879 -0.87168 -0.85467 -0.81730 -0.78092 Alpha occ. eigenvalues -- -0.72240 -0.69931 -0.67272 -0.66650 -0.66545 Alpha occ. eigenvalues -- -0.64913 -0.62331 -0.61842 -0.61155 -0.59469 Alpha occ. eigenvalues -- -0.55814 -0.52855 -0.51868 -0.50932 -0.48176 Alpha occ. eigenvalues -- -0.45364 -0.43975 -0.42830 -0.34240 -0.33112 Alpha virt. eigenvalues -- 0.03042 0.05625 0.06680 0.07780 0.08164 Alpha virt. eigenvalues -- 0.08226 0.09155 0.10045 0.10069 0.11021 Alpha virt. eigenvalues -- 0.11109 0.12132 0.12320 0.12622 0.13932 Alpha virt. eigenvalues -- 0.14048 0.14908 0.15095 0.15593 0.17584 Alpha virt. eigenvalues -- 0.17914 0.18612 0.19165 0.19643 0.20278 Alpha virt. eigenvalues -- 0.20741 0.21460 0.22731 0.22761 0.23233 Alpha virt. eigenvalues -- 0.23496 0.24565 0.24709 0.25105 0.26311 Alpha virt. eigenvalues -- 0.26393 0.26936 0.27452 0.28288 0.28634 Alpha virt. eigenvalues -- 0.29067 0.29091 0.30312 0.30522 0.31058 Alpha virt. eigenvalues -- 0.31523 0.32459 0.33101 0.33146 0.34064 Alpha virt. eigenvalues -- 0.34414 0.34765 0.35360 0.36120 0.37472 Alpha virt. eigenvalues -- 0.37538 0.39250 0.40071 0.40908 0.40923 Alpha virt. eigenvalues -- 0.42585 0.42989 0.43398 0.44390 0.45406 Alpha virt. eigenvalues -- 0.47173 0.48535 0.48575 0.50018 0.50719 Alpha virt. eigenvalues -- 0.51073 0.51408 0.54344 0.56427 0.56968 Alpha virt. eigenvalues -- 0.61508 0.63654 0.64154 0.65094 0.66451 Alpha virt. eigenvalues -- 0.67005 0.67334 0.69421 0.69917 0.70198 Alpha virt. eigenvalues -- 0.71778 0.72314 0.72958 0.73537 0.75474 Alpha virt. eigenvalues -- 0.75919 0.78271 0.78711 0.79680 0.80178 Alpha virt. eigenvalues -- 0.81208 0.81799 0.82035 0.82904 0.82999 Alpha virt. eigenvalues -- 0.83891 0.84042 0.84356 0.86626 0.87992 Alpha virt. eigenvalues -- 0.88821 0.89316 0.90363 0.91466 0.92116 Alpha virt. eigenvalues -- 0.92827 0.93339 0.95806 0.96679 0.97214 Alpha virt. eigenvalues -- 0.98088 0.99175 0.99627 1.00090 1.00228 Alpha virt. eigenvalues -- 1.00897 1.02801 1.02889 1.03672 1.05198 Alpha virt. eigenvalues -- 1.07095 1.08005 1.08405 1.08497 1.10451 Alpha virt. eigenvalues -- 1.11346 1.11353 1.13981 1.15790 1.19758 Alpha virt. eigenvalues -- 1.22593 1.23997 1.24060 1.26103 1.26934 Alpha virt. eigenvalues -- 1.30078 1.31199 1.32761 1.33431 1.34189 Alpha virt. eigenvalues -- 1.36077 1.37536 1.38803 1.40377 1.40909 Alpha virt. eigenvalues -- 1.43288 1.43947 1.44314 1.45178 1.45798 Alpha virt. eigenvalues -- 1.48450 1.49411 1.49857 1.53365 1.54425 Alpha virt. eigenvalues -- 1.54599 1.55970 1.56703 1.57926 1.58609 Alpha virt. eigenvalues -- 1.59602 1.62594 1.63459 1.64787 1.65637 Alpha virt. eigenvalues -- 1.72160 1.73204 1.73791 1.74278 1.78766 Alpha virt. eigenvalues -- 1.78936 1.80883 1.82325 1.82619 1.85009 Alpha virt. eigenvalues -- 1.86001 1.88445 1.88738 1.94246 1.95174 Alpha virt. eigenvalues -- 1.95177 1.99916 2.01830 2.04391 2.05048 Alpha virt. eigenvalues -- 2.05664 2.05888 2.14182 2.15868 2.17961 Alpha virt. eigenvalues -- 2.19351 2.20305 2.22413 2.27184 2.28070 Alpha virt. eigenvalues -- 2.33015 2.39207 2.40436 2.42174 2.50296 Alpha virt. eigenvalues -- 2.50940 2.55036 2.57794 2.64611 2.67091 Alpha virt. eigenvalues -- 2.68234 2.68880 2.84326 2.86098 2.88155 Alpha virt. eigenvalues -- 2.90214 2.91947 2.95462 2.96020 2.97288 Alpha virt. eigenvalues -- 3.00342 3.02581 3.05621 3.05928 3.06718 Alpha virt. eigenvalues -- 3.08555 3.10058 3.11688 3.13150 3.21208 Alpha virt. eigenvalues -- 3.22511 3.24058 3.24216 3.26428 3.29030 Alpha virt. eigenvalues -- 3.29883 3.32562 3.33932 3.34138 3.39433 Alpha virt. eigenvalues -- 3.40454 3.41858 3.46385 3.47103 3.47267 Alpha virt. eigenvalues -- 3.50959 3.52455 3.53784 3.56297 3.57109 Alpha virt. eigenvalues -- 3.60772 3.62057 3.64971 3.65173 3.65825 Alpha virt. eigenvalues -- 3.66825 3.67193 3.71028 3.72693 3.74708 Alpha virt. eigenvalues -- 3.74797 3.77639 3.79315 3.80306 3.83488 Alpha virt. eigenvalues -- 3.84026 3.84566 3.88967 3.90112 3.90908 Alpha virt. eigenvalues -- 3.92852 3.93003 3.94893 3.96806 3.98578 Alpha virt. eigenvalues -- 3.98589 3.99033 3.99241 4.00921 4.01564 Alpha virt. eigenvalues -- 4.04731 4.04752 4.07339 4.11169 4.12244 Alpha virt. eigenvalues -- 4.13901 4.14805 4.15830 4.16766 4.21530 Alpha virt. eigenvalues -- 4.22889 4.25524 4.27735 4.27877 4.29323 Alpha virt. eigenvalues -- 4.33558 4.33775 4.34404 4.39820 4.40226 Alpha virt. eigenvalues -- 4.51817 4.58236 4.65517 4.72247 4.75829 Alpha virt. eigenvalues -- 4.80762 4.94591 5.01586 5.18383 5.21794 Alpha virt. eigenvalues -- 5.24391 5.52496 5.58561 5.59683 5.63361 Alpha virt. eigenvalues -- 5.64003 5.69618 5.73732 5.75779 5.92204 Alpha virt. eigenvalues -- 5.96219 6.12740 6.31240 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174 3S 0.72765 175 3PX 0.41564 176 3PY 0.52970 177 3PZ 0.55322 178 4S 0.44044 179 4PX 0.36913 180 4PY 0.23300 181 4PZ 0.19329 182 5S -0.12789 183 5PX 0.00685 184 5PY 0.02209 185 5PZ -0.12795 186 6D 0 0.00547 187 6D+1 0.00181 188 6D-1 0.00669 189 6D+2 0.00289 190 6D-2 0.00133 191 7D 0 0.01599 192 7D+1 0.02455 193 7D-1 0.03363 194 7D+2 0.00861 195 7D-2 0.01297 196 9 C 1S 1.10336 197 2S 0.89081 198 2PX 0.14701 199 2PY 0.22028 200 2PZ 0.22336 201 3S 0.73170 202 3PX 0.41159 203 3PY 0.53631 204 3PZ 0.54694 205 4S 0.38965 206 4PX 0.37288 207 4PY 0.19854 208 4PZ 0.17309 209 5S 0.18345 210 5PX 0.03805 211 5PY 0.00785 212 5PZ -0.01778 213 6D 0 0.00594 214 6D+1 0.00186 215 6D-1 0.00640 216 6D+2 0.00303 217 6D-2 0.00121 218 7D 0 0.01992 219 7D+1 0.02420 220 7D-1 0.03060 221 7D+2 0.00828 222 7D-2 0.01179 223 10 C 1S 1.10336 224 2S 0.89081 225 2PX 0.14717 226 2PY 0.22606 227 2PZ 0.21735 228 3S 0.73169 229 3PX 0.41214 230 3PY 0.55544 231 3PZ 0.52770 232 4S 0.40590 233 4PX 0.37470 234 4PY 0.16054 235 4PZ 0.21639 236 5S -0.01598 237 5PX 0.01827 238 5PY -0.03682 239 5PZ 0.00756 240 6D 0 0.00479 241 6D+1 0.00092 242 6D-1 0.00698 243 6D+2 0.00360 244 6D-2 0.00208 245 7D 0 0.02545 246 7D+1 0.00622 247 7D-1 0.02114 248 7D+2 0.01218 249 7D-2 0.02833 250 11 C 1S 1.10336 251 2S 0.89081 252 2PX 0.14701 253 2PY 0.22028 254 2PZ 0.22336 255 3S 0.73170 256 3PX 0.41159 257 3PY 0.53631 258 3PZ 0.54694 259 4S 0.38965 260 4PX 0.37288 261 4PY 0.19854 262 4PZ 0.17309 263 5S 0.18345 264 5PX 0.03805 265 5PY 0.00785 266 5PZ -0.01778 267 6D 0 0.00594 268 6D+1 0.00186 269 6D-1 0.00640 270 6D+2 0.00303 271 6D-2 0.00121 272 7D 0 0.01992 273 7D+1 0.02420 274 7D-1 0.03060 275 7D+2 0.00828 276 7D-2 0.01179 277 12 C 1S 1.10335 278 2S 0.89080 279 2PX 0.14939 280 2PY 0.21784 281 2PZ 0.22591 282 3S 0.72765 283 3PX 0.41564 284 3PY 0.52970 285 3PZ 0.55322 286 4S 0.44044 287 4PX 0.36913 288 4PY 0.23300 289 4PZ 0.19329 290 5S -0.12789 291 5PX 0.00685 292 5PY 0.02209 293 5PZ -0.12795 294 6D 0 0.00547 295 6D+1 0.00181 296 6D-1 0.00669 297 6D+2 0.00289 298 6D-2 0.00133 299 7D 0 0.01599 300 7D+1 0.02455 301 7D-1 0.03363 302 7D+2 0.00861 303 7D-2 0.01297 304 13 H 1S 0.26741 305 2S 0.53979 306 3S 0.04346 307 4PX 0.00542 308 4PY 0.01677 309 4PZ 0.00785 310 14 H 1S 0.26864 311 2S 0.54537 312 3S 0.05153 313 4PX 0.00557 314 4PY 0.01671 315 4PZ 0.00724 316 15 H 1S 0.26869 317 2S 0.54511 318 3S 0.05273 319 4PX 0.00563 320 4PY 0.00274 321 4PZ 0.02123 322 16 H 1S 0.26864 323 2S 0.54537 324 3S 0.05153 325 4PX 0.00557 326 4PY 0.01671 327 4PZ 0.00724 328 17 H 1S 0.26741 329 2S 0.53979 330 3S 0.04346 331 4PX 0.00542 332 4PY 0.01677 333 4PZ 0.00785 334 18 O 1S 1.08365 335 2S 0.91214 336 2PX 0.27716 337 2PY 0.27512 338 2PZ 0.36535 339 3S 0.99060 340 3PX 0.63719 341 3PY 0.63389 342 3PZ 0.79111 343 4S 0.97792 344 4PX 0.44846 345 4PY 0.46611 346 4PZ 0.60742 347 5S 0.02571 348 5PX -0.00387 349 5PY -0.00205 350 5PZ 0.00449 351 6D 0 0.00048 352 6D+1 0.00059 353 6D-1 0.00053 354 6D+2 0.00079 355 6D-2 0.00147 356 7D 0 0.00360 357 7D+1 0.00495 358 7D-1 0.00444 359 7D+2 0.01371 360 7D-2 0.00663 361 19 H 1S 0.26334 362 2S 0.53181 363 3S 0.02908 364 4PX 0.00835 365 4PY 0.00796 366 4PZ 0.01512 367 20 O 1S 1.08365 368 2S 0.91214 369 2PX 0.27716 370 2PY 0.27512 371 2PZ 0.36535 372 3S 0.99060 373 3PX 0.63719 374 3PY 0.63389 375 3PZ 0.79111 376 4S 0.97792 377 4PX 0.44846 378 4PY 0.46611 379 4PZ 0.60742 380 5S 0.02571 381 5PX -0.00387 382 5PY -0.00205 383 5PZ 0.00449 384 6D 0 0.00048 385 6D+1 0.00059 386 6D-1 0.00053 387 6D+2 0.00079 388 6D-2 0.00147 389 7D 0 0.00360 390 7D+1 0.00495 391 7D-1 0.00444 392 7D+2 0.01371 393 7D-2 0.00663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.011663 -0.916388 -0.058340 0.702593 -0.786458 0.352773 2 C -0.916388 6.128504 0.446991 0.013466 0.702593 -0.058191 3 H -0.058340 0.446991 0.479539 -0.018352 0.001773 0.003591 4 C 0.702593 0.013466 -0.018352 6.128504 -0.916388 -0.058191 5 C -0.786458 0.702593 0.001773 -0.916388 6.011663 0.352773 6 N 0.352773 -0.058191 0.003591 -0.058191 0.352773 6.772246 7 C -0.171453 -0.122271 -0.001285 -0.122271 -0.171453 0.090906 8 C -0.059410 0.183517 -0.000899 -0.182534 0.129418 -0.106531 9 C -0.074408 0.019583 -0.000080 0.002505 -0.043432 -0.111900 10 C 0.021003 0.001225 -0.000022 0.001225 0.021003 0.005714 11 C -0.043432 0.002505 0.000108 0.019583 -0.074408 -0.111900 12 C 0.129418 -0.182534 0.000548 0.183517 -0.059410 -0.106531 13 H 0.000122 0.003462 -0.000001 -0.003034 0.017170 0.007279 14 H 0.000308 -0.000026 0.000000 -0.000097 0.000525 0.000273 15 H 0.000086 -0.000002 -0.000000 -0.000002 0.000086 0.000622 16 H 0.000525 -0.000097 0.000000 -0.000026 0.000308 0.000273 17 H 0.017170 -0.003034 0.000006 0.003462 0.000122 0.007279 18 O 0.025443 -0.036583 -0.000258 -0.016726 0.348292 0.036260 19 H 0.001773 -0.018352 -0.003609 0.446991 -0.058340 0.003591 20 O 0.348292 -0.016726 0.005956 -0.036583 0.025443 0.036260 7 8 9 10 11 12 1 C -0.171453 -0.059410 -0.074408 0.021003 -0.043432 0.129418 2 C -0.122271 0.183517 0.019583 0.001225 0.002505 -0.182534 3 H -0.001285 -0.000899 -0.000080 -0.000022 0.000108 0.000548 4 C -0.122271 -0.182534 0.002505 0.001225 0.019583 0.183517 5 C -0.171453 0.129418 -0.043432 0.021003 -0.074408 -0.059410 6 N 0.090906 -0.106531 -0.111900 0.005714 -0.111900 -0.106531 7 C 11.164757 -2.063145 0.597661 -1.372687 0.597661 -2.063145 8 C -2.063145 11.975878 -0.435730 0.728854 -1.368588 -3.387510 9 C 0.597661 -0.435730 6.695485 -0.057488 0.715097 -1.368588 10 C -1.372687 0.728854 -0.057488 5.657150 -0.057488 0.728854 11 C 0.597661 -1.368588 0.715097 -0.057488 6.695485 -0.435730 12 C -2.063145 -3.387510 -1.368588 0.728854 -0.435730 11.975878 13 H -0.113103 0.007709 -0.010122 0.022281 -0.048656 0.495191 14 H 0.024199 -0.002365 0.011953 -0.059833 0.433619 -0.050540 15 H 0.000886 0.011104 -0.055760 0.447048 -0.055760 0.011104 16 H 0.024199 -0.050540 0.433619 -0.059833 0.011953 -0.002365 17 H -0.113103 0.495191 -0.048656 0.022281 -0.010122 0.007709 18 O -0.140584 0.010166 0.000835 0.002367 -0.000344 0.051268 19 H -0.001285 0.000548 0.000108 -0.000022 -0.000080 -0.000899 20 O -0.140584 0.051268 -0.000344 0.002367 0.000835 0.010166 13 14 15 16 17 18 1 C 0.000122 0.000308 0.000086 0.000525 0.017170 0.025443 2 C 0.003462 -0.000026 -0.000002 -0.000097 -0.003034 -0.036583 3 H -0.000001 0.000000 -0.000000 0.000000 0.000006 -0.000258 4 C -0.003034 -0.000097 -0.000002 -0.000026 0.003462 -0.016726 5 C 0.017170 0.000525 0.000086 0.000308 0.000122 0.348292 6 N 0.007279 0.000273 0.000622 0.000273 0.007279 0.036260 7 C -0.113103 0.024199 0.000886 0.024199 -0.113103 -0.140584 8 C 0.007709 -0.002365 0.011104 -0.050540 0.495191 0.010166 9 C -0.010122 0.011953 -0.055760 0.433619 -0.048656 0.000835 10 C 0.022281 -0.059833 0.447048 -0.059833 0.022281 0.002367 11 C -0.048656 0.433619 -0.055760 0.011953 -0.010122 -0.000344 12 C 0.495191 -0.050540 0.011104 -0.002365 0.007709 0.051268 13 H 0.515785 -0.005292 -0.000208 0.000053 -0.000163 -0.007899 14 H -0.005292 0.547472 -0.004976 -0.000227 0.000053 0.000026 15 H -0.000208 -0.004976 0.547060 -0.004976 -0.000208 0.000009 16 H 0.000053 -0.000227 -0.004976 0.547472 -0.005292 -0.000007 17 H -0.000163 0.000053 -0.000208 -0.005292 0.515785 0.000111 18 O -0.007899 0.000026 0.000009 -0.000007 0.000111 8.248520 19 H 0.000006 0.000000 -0.000000 0.000000 -0.000001 0.005956 20 O 0.000111 -0.000007 0.000009 0.000026 -0.007899 0.000755 19 20 1 C 0.001773 0.348292 2 C -0.018352 -0.016726 3 H -0.003609 0.005956 4 C 0.446991 -0.036583 5 C -0.058340 0.025443 6 N 0.003591 0.036260 7 C -0.001285 -0.140584 8 C 0.000548 0.051268 9 C 0.000108 -0.000344 10 C -0.000022 0.002367 11 C -0.000080 0.000835 12 C -0.000899 0.010166 13 H 0.000006 0.000111 14 H 0.000000 -0.000007 15 H -0.000000 0.000009 16 H 0.000000 0.000026 17 H -0.000001 -0.007899 18 O 0.005956 0.000755 19 H 0.479539 -0.000258 20 O -0.000258 8.248520 Mulliken charges: 1 1 C 0.498720 2 C -0.147642 3 H 0.144333 4 C -0.147642 5 C 0.498720 6 N -0.116596 7 C 0.096099 8 C 0.063599 9 C -0.270338 10 C -0.054001 11 C -0.270338 12 C 0.063599 13 H 0.119309 14 H 0.104935 15 H 0.103878 16 H 0.104935 17 H 0.119309 18 O -0.527607 19 H 0.144333 20 O -0.527607 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.498720 2 C -0.003309 4 C -0.003309 5 C 0.498720 6 N -0.116596 7 C 0.096099 8 C 0.182908 9 C -0.165403 10 C 0.049877 11 C -0.165403 12 C 0.182908 18 O -0.527607 20 O -0.527607 Electronic spatial extent (au): = 2245.0753 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.8003 Tot= 1.8003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.8705 YY= -75.6477 ZZ= -53.9336 XY= 7.6156 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7199 YY= -3.4971 ZZ= 18.2170 XY= 7.6156 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 39.4242 XYY= -0.0000 XXY= 0.0000 XXZ= 7.6073 XZZ= 0.0000 YZZ= 0.0000 YYZ= -13.0217 XYZ= 4.7174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -375.3885 YYYY= -549.0467 ZZZZ= -1795.7428 XXXY= 152.0472 XXXZ= -0.0000 YYYX= 147.2837 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -188.0061 XXZZ= -443.7582 YYZZ= -422.7098 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 25.1356 N-N= 7.268254122736D+02 E-N=-2.827052544844D+03 KE= 5.862476478159D+02 Symmetry A KE= 3.479539424544D+02 Symmetry B KE= 2.382937053616D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.571663 29.202612 2 O -20.571663 29.202508 3 O -15.629757 22.118039 4 O -11.395565 16.029613 5 O -11.395549 16.030024 6 O -11.295742 16.012651 7 O -11.294044 16.030168 8 O -11.291330 16.022998 9 O -11.244520 16.016585 10 O -11.244509 16.016556 11 O -11.242950 16.018683 12 O -11.242536 16.025928 13 O -11.240963 16.030008 14 O -1.437021 2.391366 15 O -1.415700 2.645794 16 O -1.301869 2.123357 17 O -1.170234 1.474339 18 O -1.121112 1.588728 19 O -1.025745 1.553682 20 O -1.015863 1.658422 21 O -0.938786 1.881692 22 O -0.871680 1.563107 23 O -0.854672 1.424407 24 O -0.817299 1.576483 25 O -0.780920 1.459529 26 O -0.722395 1.932572 27 O -0.699313 1.140991 28 O -0.672724 1.930464 29 O -0.666502 1.449739 30 O -0.665452 1.507458 31 O -0.649127 1.828331 32 O -0.623310 1.724325 33 O -0.618420 1.518568 34 O -0.611553 1.340690 35 O -0.594689 1.222607 36 O -0.558141 1.749741 37 O -0.528551 1.538670 38 O -0.518684 1.138068 39 O -0.509319 1.287423 40 O -0.481757 2.186972 41 O -0.453636 2.218302 42 O -0.439748 1.865092 43 O -0.428298 1.195210 44 O -0.342402 1.041127 45 O -0.331124 1.210195 46 V 0.030416 1.340942 47 V 0.056254 0.155777 48 V 0.066802 0.158408 49 V 0.077797 0.157376 50 V 0.081643 0.175039 51 V 0.082259 0.186255 52 V 0.091553 0.186047 53 V 0.100447 0.258979 54 V 0.100689 0.727075 55 V 0.110207 0.237720 56 V 0.111092 0.625296 57 V 0.121322 0.201493 58 V 0.123204 0.292079 59 V 0.126217 0.289390 60 V 0.139322 0.227345 61 V 0.140479 0.223425 62 V 0.149077 0.244626 63 V 0.150952 0.422512 64 V 0.155930 0.283867 65 V 0.175836 0.220040 66 V 0.179139 0.275540 67 V 0.186122 0.590209 68 V 0.191645 0.313825 69 V 0.196426 0.329985 70 V 0.202784 0.388500 71 V 0.207408 0.298089 72 V 0.214603 0.395630 73 V 0.227307 0.707211 74 V 0.227611 0.347787 75 V 0.232329 0.379084 76 V 0.234961 0.307742 77 V 0.245648 0.661963 78 V 0.247085 1.088919 79 V 0.251046 0.369178 80 V 0.263109 0.478308 81 V 0.263935 0.703422 82 V 0.269363 0.450315 83 V 0.274523 0.709283 84 V 0.282876 0.481068 85 V 0.286344 0.507412 86 V 0.290669 0.507646 87 V 0.290909 0.416091 88 V 0.303119 0.537917 89 V 0.305218 0.670947 90 V 0.310582 0.517142 91 V 0.315233 0.538335 92 V 0.324591 0.681402 93 V 0.331009 0.588918 94 V 0.331459 0.494619 95 V 0.340635 0.606957 96 V 0.344138 0.734933 97 V 0.347649 0.679259 98 V 0.353598 1.174845 99 V 0.361203 1.263316 100 V 0.374717 0.851333 101 V 0.375381 0.772945 102 V 0.392498 0.970664 103 V 0.400707 1.131396 104 V 0.409075 0.774333 105 V 0.409229 0.740195 106 V 0.425853 0.833665 107 V 0.429894 1.599133 108 V 0.433979 0.675637 109 V 0.443904 0.940068 110 V 0.454057 0.935654 111 V 0.471728 1.018784 112 V 0.485347 1.024283 113 V 0.485752 1.534821 114 V 0.500183 1.882750 115 V 0.507192 1.293233 116 V 0.510727 1.063912 117 V 0.514079 1.332791 118 V 0.543437 1.450932 119 V 0.564271 1.508934 120 V 0.569681 1.214805 121 V 0.615082 1.657827 122 V 0.636535 1.134678 123 V 0.641540 1.662983 124 V 0.650944 1.200333 125 V 0.664507 1.212484 126 V 0.670055 2.104431 127 V 0.673342 1.651404 128 V 0.694207 1.641657 129 V 0.699167 1.377043 130 V 0.701976 1.558377 131 V 0.717784 1.572061 132 V 0.723144 1.299641 133 V 0.729577 1.439076 134 V 0.735366 1.499500 135 V 0.754738 1.547508 136 V 0.759190 1.645115 137 V 0.782710 1.524092 138 V 0.787109 1.560389 139 V 0.796803 1.645856 140 V 0.801782 1.572780 141 V 0.812082 1.429324 142 V 0.817988 1.740866 143 V 0.820349 1.441053 144 V 0.829043 1.648249 145 V 0.829991 1.488750 146 V 0.838913 1.762732 147 V 0.840416 1.686321 148 V 0.843557 1.738151 149 V 0.866256 1.597544 150 V 0.879920 1.867299 151 V 0.888207 2.133600 152 V 0.893165 1.863002 153 V 0.903634 1.718413 154 V 0.914665 1.660327 155 V 0.921155 1.830088 156 V 0.928274 1.614274 157 V 0.933388 1.815533 158 V 0.958060 1.555698 159 V 0.966786 1.426208 160 V 0.972139 1.698957 161 V 0.980884 2.233563 162 V 0.991747 1.818776 163 V 0.996271 1.645375 164 V 1.000895 1.734705 165 V 1.002276 1.561210 166 V 1.008975 1.882090 167 V 1.028013 1.718052 168 V 1.028892 2.267695 169 V 1.036724 2.050488 170 V 1.051984 2.361570 171 V 1.070952 1.646528 172 V 1.080046 1.915377 173 V 1.084050 1.775881 174 V 1.084968 2.584527 175 V 1.104512 2.047013 176 V 1.113462 1.741699 177 V 1.113526 2.086367 178 V 1.139814 1.716314 179 V 1.157902 1.882096 180 V 1.197581 1.975771 181 V 1.225928 1.867816 182 V 1.239966 2.468356 183 V 1.240604 2.159269 184 V 1.261027 1.753626 185 V 1.269339 1.827330 186 V 1.300778 1.856197 187 V 1.311995 1.916236 188 V 1.327613 2.092340 189 V 1.334308 2.237832 190 V 1.341885 2.142153 191 V 1.360770 2.119653 192 V 1.375356 1.923563 193 V 1.388027 2.117480 194 V 1.403766 2.166882 195 V 1.409089 2.529151 196 V 1.432878 2.220257 197 V 1.439473 2.357789 198 V 1.443136 2.332970 199 V 1.451775 2.304531 200 V 1.457983 2.444141 201 V 1.484497 2.111607 202 V 1.494108 2.243521 203 V 1.498566 2.402428 204 V 1.533645 2.432714 205 V 1.544251 2.365508 206 V 1.545985 2.248441 207 V 1.559699 2.454139 208 V 1.567031 2.463246 209 V 1.579259 2.214138 210 V 1.586086 2.447013 211 V 1.596015 2.540499 212 V 1.625938 2.678454 213 V 1.634585 2.528922 214 V 1.647869 2.957641 215 V 1.656373 2.559786 216 V 1.721601 2.553313 217 V 1.732044 2.471156 218 V 1.737913 2.915042 219 V 1.742785 2.773661 220 V 1.787659 2.762130 221 V 1.789358 2.693056 222 V 1.808830 2.785575 223 V 1.823247 2.638339 224 V 1.826187 2.792356 225 V 1.850094 2.786118 226 V 1.860008 2.704139 227 V 1.884450 2.885991 228 V 1.887381 2.638938 229 V 1.942464 2.527488 230 V 1.951742 2.587447 231 V 1.951766 3.093076 232 V 1.999155 3.169247 233 V 2.018303 3.093248 234 V 2.043909 3.040161 235 V 2.050484 2.762291 236 V 2.056638 3.011030 237 V 2.058878 3.228775 238 V 2.141819 2.891417 239 V 2.158681 3.152074 240 V 2.179611 2.977534 241 V 2.193511 3.558043 242 V 2.203048 2.779699 243 V 2.224133 2.985349 244 V 2.271836 2.961817 245 V 2.280698 3.086240 246 V 2.330154 3.127270 247 V 2.392069 4.827566 248 V 2.404360 3.843386 249 V 2.421744 3.124686 250 V 2.502956 3.310212 251 V 2.509402 3.100317 252 V 2.550361 3.499262 253 V 2.577943 4.104577 254 V 2.646105 3.772667 255 V 2.670912 3.594537 256 V 2.682339 4.032740 257 V 2.688795 4.481126 258 V 2.843257 3.800826 259 V 2.860977 3.733134 260 V 2.881552 4.127250 261 V 2.902142 4.269545 262 V 2.919467 3.926761 263 V 2.954618 3.666515 264 V 2.960198 4.110940 265 V 2.972881 4.136606 266 V 3.003417 4.413987 267 V 3.025807 4.541112 268 V 3.056212 4.893111 269 V 3.059282 4.180584 270 V 3.067175 4.490350 271 V 3.085546 4.119359 272 V 3.100577 5.635034 273 V 3.116882 4.588147 274 V 3.131501 5.742401 275 V 3.212080 6.155789 276 V 3.225106 6.125631 277 V 3.240576 6.389552 278 V 3.242156 6.350494 279 V 3.264277 4.951019 280 V 3.290302 6.139082 281 V 3.298832 6.227063 282 V 3.325624 6.259884 283 V 3.339320 5.477137 284 V 3.341378 5.352280 285 V 3.394332 5.747649 286 V 3.404544 4.869859 287 V 3.418582 5.225489 288 V 3.463846 5.048106 289 V 3.471026 4.884743 290 V 3.472673 5.015218 291 V 3.509591 6.213380 292 V 3.524554 5.581502 293 V 3.537840 5.234342 294 V 3.562968 5.276333 295 V 3.571094 5.026124 296 V 3.607716 5.151921 297 V 3.620575 5.358087 298 V 3.649713 5.297195 299 V 3.651732 5.169765 300 V 3.658249 5.083576 301 V 3.668251 5.376521 302 V 3.671934 6.200805 303 V 3.710277 5.419487 304 V 3.726929 5.448254 305 V 3.747081 5.555198 306 V 3.747971 5.669805 307 V 3.776392 5.475723 308 V 3.793149 5.857552 309 V 3.803057 5.644479 310 V 3.834881 5.845979 311 V 3.840263 5.983874 312 V 3.845655 5.699537 313 V 3.889675 5.672939 314 V 3.901119 6.420589 315 V 3.909081 5.868847 316 V 3.928521 6.470851 317 V 3.930030 6.314928 318 V 3.948930 5.546392 319 V 3.968062 5.979867 320 V 3.985777 6.209171 321 V 3.985886 5.887806 322 V 3.990326 5.651661 323 V 3.992412 5.898001 324 V 4.009215 5.945378 325 V 4.015644 5.832551 326 V 4.047307 6.497732 327 V 4.047519 5.871718 328 V 4.073387 6.309466 329 V 4.111688 6.574674 330 V 4.122444 5.963487 331 V 4.139006 6.238414 332 V 4.148054 6.413065 333 V 4.158296 6.335536 334 V 4.167658 5.961560 335 V 4.215299 6.543645 336 V 4.228888 6.175796 337 V 4.255240 6.331268 338 V 4.277347 6.394296 339 V 4.278767 6.188699 340 V 4.293233 6.155762 341 V 4.335582 6.493448 342 V 4.337747 6.191144 343 V 4.344043 6.255929 344 V 4.398202 6.869682 345 V 4.402258 6.571464 346 V 4.518173 6.254690 347 V 4.582363 6.937425 348 V 4.655171 7.744940 349 V 4.722472 7.528231 350 V 4.758295 7.103969 351 V 4.807623 7.011613 352 V 4.945907 6.932010 353 V 5.015862 7.080894 354 V 5.183829 7.994586 355 V 5.217938 7.707896 356 V 5.243912 7.733451 357 V 5.524959 7.904978 358 V 5.585607 9.683172 359 V 5.596829 8.391249 360 V 5.633609 10.587055 361 V 5.640031 11.862013 362 V 5.696180 9.886533 363 V 5.737325 8.552129 364 V 5.757788 10.611244 365 V 5.922043 9.853800 366 V 5.962192 10.211486 367 V 6.127403 9.732469 368 V 6.312403 9.057835 369 V 6.627434 12.533625 370 V 6.760352 12.644229 371 V 7.360383 10.230902 372 V 7.373021 10.237143 373 V 7.414785 10.311608 374 V 7.419645 10.293997 375 V 7.590083 10.475165 376 V 7.608122 10.494304 377 V 7.784561 10.704631 378 V 7.787044 10.716655 379 V 7.837942 10.700676 380 V 7.843929 10.706332 381 V 24.822401 60.371087 382 V 24.935450 60.406194 383 V 25.116743 60.511334 384 V 25.151912 60.446412 385 V 25.167854 60.457206 386 V 25.201251 60.510018 387 V 25.271599 60.554693 388 V 25.272866 60.553665 389 V 25.288970 60.485596 390 V 25.339057 60.629746 391 V 37.095274 89.131649 392 V 51.735963 123.776620 393 V 51.783675 123.766411 Total kinetic energy from orbitals= 5.862476478159D+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: C10H7O2N N-phenylmaleimide C2 (MP2) Storage needed: 465039 in NPA, 619402 in NBO ( 104855440 available) GSVD: LWork= 78407 too small for GESVD, short by 71940 words or 71940 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99941 -11.26451 2 C 1 S Val( 2S) 0.77599 -0.11360 3 C 1 S Ryd( 3S) 0.00465 1.29226 4 C 1 S Ryd( 4S) 0.00008 2.74938 5 C 1 S Ryd( 5S) 0.00003 20.16679 6 C 1 px Val( 2p) 0.72114 0.01171 7 C 1 px Ryd( 4p) 0.00926 1.25451 8 C 1 px Ryd( 3p) 0.00029 0.48928 9 C 1 px Ryd( 5p) 0.00015 2.97711 10 C 1 py Val( 2p) 0.72198 0.00293 11 C 1 py Ryd( 4p) 0.00845 1.23346 12 C 1 py Ryd( 3p) 0.00030 0.50080 13 C 1 py Ryd( 5p) 0.00018 2.95314 14 C 1 pz Val( 2p) 0.91442 -0.03286 15 C 1 pz Ryd( 4p) 0.00533 1.67895 16 C 1 pz Ryd( 3p) 0.00025 0.61801 17 C 1 pz Ryd( 5p) 0.00018 2.68399 18 C 1 dxy Ryd( 3d) 0.00108 2.88688 19 C 1 dxy Ryd( 4d) 0.00024 3.49221 20 C 1 dxz Ryd( 3d) 0.00182 2.60308 21 C 1 dxz Ryd( 4d) 0.00021 3.25753 22 C 1 dyz Ryd( 3d) 0.00169 2.54783 23 C 1 dyz Ryd( 4d) 0.00019 3.18307 24 C 1 dx2y2 Ryd( 3d) 0.00334 2.38665 25 C 1 dx2y2 Ryd( 4d) 0.00016 2.88095 26 C 1 dz2 Ryd( 3d) 0.00182 2.92328 27 C 1 dz2 Ryd( 4d) 0.00030 3.62609 28 C 2 S Cor( 1S) 1.99910 -11.14274 29 C 2 S Val( 2S) 0.99955 -0.25409 30 C 2 S Ryd( 3S) 0.00138 1.46575 31 C 2 S Ryd( 4S) 0.00008 2.30258 32 C 2 S Ryd( 5S) 0.00001 21.72790 33 C 2 px Val( 2p) 1.04343 -0.11295 34 C 2 px Ryd( 4p) 0.00400 0.97285 35 C 2 px Ryd( 3p) 0.00019 0.48797 36 C 2 px Ryd( 5p) 0.00013 3.49333 37 C 2 py Val( 2p) 1.03248 -0.11287 38 C 2 py Ryd( 4p) 0.00367 0.93674 39 C 2 py Ryd( 3p) 0.00023 0.48528 40 C 2 py Ryd( 5p) 0.00012 3.44841 41 C 2 pz Val( 2p) 1.11211 -0.09904 42 C 2 pz Ryd( 4p) 0.00496 1.24405 43 C 2 pz Ryd( 3p) 0.00036 0.43075 44 C 2 pz Ryd( 5p) 0.00009 3.69872 45 C 2 dxy Ryd( 3d) 0.00235 2.20922 46 C 2 dxy Ryd( 4d) 0.00007 3.69167 47 C 2 dxz Ryd( 3d) 0.00111 1.83264 48 C 2 dxz Ryd( 4d) 0.00031 3.66032 49 C 2 dyz Ryd( 3d) 0.00109 1.78492 50 C 2 dyz Ryd( 4d) 0.00028 3.62302 51 C 2 dx2y2 Ryd( 3d) 0.00228 1.48621 52 C 2 dx2y2 Ryd( 4d) 0.00004 3.37042 53 C 2 dz2 Ryd( 3d) 0.00372 2.09215 54 C 2 dz2 Ryd( 4d) 0.00015 3.76408 55 H 3 S Val( 1S) 0.77373 0.08430 56 H 3 S Ryd( 2S) 0.00052 1.50005 57 H 3 S Ryd( 3S) 0.00018 1.69716 58 H 3 px Ryd( 2p) 0.00022 2.58295 59 H 3 py Ryd( 2p) 0.00022 2.53161 60 H 3 pz Ryd( 2p) 0.00035 2.99102 61 C 4 S Cor( 1S) 1.99910 -11.14274 62 C 4 S Val( 2S) 0.99955 -0.25409 63 C 4 S Ryd( 3S) 0.00138 1.46575 64 C 4 S Ryd( 4S) 0.00008 2.30258 65 C 4 S Ryd( 5S) 0.00001 21.72790 66 C 4 px Val( 2p) 1.04343 -0.11295 67 C 4 px Ryd( 4p) 0.00400 0.97285 68 C 4 px Ryd( 3p) 0.00019 0.48797 69 C 4 px Ryd( 5p) 0.00013 3.49333 70 C 4 py Val( 2p) 1.03248 -0.11287 71 C 4 py Ryd( 4p) 0.00367 0.93674 72 C 4 py Ryd( 3p) 0.00023 0.48528 73 C 4 py Ryd( 5p) 0.00012 3.44841 74 C 4 pz Val( 2p) 1.11211 -0.09904 75 C 4 pz Ryd( 4p) 0.00496 1.24405 76 C 4 pz Ryd( 3p) 0.00036 0.43075 77 C 4 pz Ryd( 5p) 0.00009 3.69872 78 C 4 dxy Ryd( 3d) 0.00235 2.20922 79 C 4 dxy Ryd( 4d) 0.00007 3.69167 80 C 4 dxz Ryd( 3d) 0.00111 1.83264 81 C 4 dxz Ryd( 4d) 0.00031 3.66032 82 C 4 dyz Ryd( 3d) 0.00109 1.78492 83 C 4 dyz Ryd( 4d) 0.00028 3.62302 84 C 4 dx2y2 Ryd( 3d) 0.00228 1.48621 85 C 4 dx2y2 Ryd( 4d) 0.00004 3.37042 86 C 4 dz2 Ryd( 3d) 0.00372 2.09215 87 C 4 dz2 Ryd( 4d) 0.00015 3.76408 88 C 5 S Cor( 1S) 1.99941 -11.26451 89 C 5 S Val( 2S) 0.77599 -0.11360 90 C 5 S Ryd( 3S) 0.00465 1.29226 91 C 5 S Ryd( 4S) 0.00008 2.74938 92 C 5 S Ryd( 5S) 0.00003 20.16680 93 C 5 px Val( 2p) 0.72114 0.01171 94 C 5 px Ryd( 4p) 0.00926 1.25451 95 C 5 px Ryd( 3p) 0.00029 0.48928 96 C 5 px Ryd( 5p) 0.00015 2.97711 97 C 5 py Val( 2p) 0.72198 0.00293 98 C 5 py Ryd( 4p) 0.00845 1.23346 99 C 5 py Ryd( 3p) 0.00030 0.50080 100 C 5 py Ryd( 5p) 0.00018 2.95314 101 C 5 pz Val( 2p) 0.91442 -0.03286 102 C 5 pz Ryd( 4p) 0.00533 1.67895 103 C 5 pz Ryd( 3p) 0.00025 0.61801 104 C 5 pz Ryd( 5p) 0.00018 2.68399 105 C 5 dxy Ryd( 3d) 0.00108 2.88688 106 C 5 dxy Ryd( 4d) 0.00024 3.49221 107 C 5 dxz Ryd( 3d) 0.00182 2.60308 108 C 5 dxz Ryd( 4d) 0.00021 3.25753 109 C 5 dyz Ryd( 3d) 0.00169 2.54783 110 C 5 dyz Ryd( 4d) 0.00019 3.18307 111 C 5 dx2y2 Ryd( 3d) 0.00334 2.38665 112 C 5 dx2y2 Ryd( 4d) 0.00016 2.88095 113 C 5 dz2 Ryd( 3d) 0.00182 2.92328 114 C 5 dz2 Ryd( 4d) 0.00030 3.62609 115 N 6 S Cor( 1S) 1.99920 -15.44385 116 N 6 S Val( 2S) 1.22868 -0.64799 117 N 6 S Ryd( 3S) 0.00160 0.88752 118 N 6 S Ryd( 4S) 0.00076 2.02390 119 N 6 S Ryd( 5S) 0.00000 36.60040 120 N 6 px Val( 2p) 1.50826 -0.36079 121 N 6 px Ryd( 4p) 0.00372 1.09046 122 N 6 px Ryd( 3p) 0.00073 0.79438 123 N 6 px Ryd( 5p) 0.00004 4.64281 124 N 6 py Val( 2p) 1.53873 -0.36672 125 N 6 py Ryd( 4p) 0.00742 1.22331 126 N 6 py Ryd( 3p) 0.00078 0.87665 127 N 6 py Ryd( 5p) 0.00004 4.65508 128 N 6 pz Val( 2p) 1.34577 -0.33599 129 N 6 pz Ryd( 4p) 0.00343 1.52801 130 N 6 pz Ryd( 3p) 0.00086 1.05675 131 N 6 pz Ryd( 5p) 0.00007 4.59632 132 N 6 dxy Ryd( 3d) 0.00207 2.00337 133 N 6 dxy Ryd( 4d) 0.00009 5.52022 134 N 6 dxz Ryd( 3d) 0.00293 2.08818 135 N 6 dxz Ryd( 4d) 0.00020 5.58227 136 N 6 dyz Ryd( 3d) 0.00259 2.14173 137 N 6 dyz Ryd( 4d) 0.00027 5.60138 138 N 6 dx2y2 Ryd( 3d) 0.00006 1.68184 139 N 6 dx2y2 Ryd( 4d) 0.00006 5.40904 140 N 6 dz2 Ryd( 3d) 0.00192 2.25701 141 N 6 dz2 Ryd( 4d) 0.00020 5.72570 142 C 7 S Cor( 1S) 1.99902 -11.13760 143 C 7 S Val( 2S) 0.82425 -0.08760 144 C 7 S Ryd( 4S) 0.00082 1.54803 145 C 7 S Ryd( 3S) 0.00002 0.87446 146 C 7 S Ryd( 5S) 0.00001 21.83474 147 C 7 px Val( 2p) 1.04070 -0.08392 148 C 7 px Ryd( 3p) 0.00477 0.81573 149 C 7 px Ryd( 5p) 0.00003 2.79103 150 C 7 px Ryd( 4p) 0.00013 1.07794 151 C 7 py Val( 2p) 1.11220 -0.07689 152 C 7 py Ryd( 4p) 0.00573 1.55428 153 C 7 py Ryd( 5p) 0.00028 3.18624 154 C 7 py Ryd( 3p) 0.00014 1.40381 155 C 7 pz Val( 2p) 0.83280 0.04194 156 C 7 pz Ryd( 4p) 0.00698 1.46405 157 C 7 pz Ryd( 5p) 0.00013 3.24905 158 C 7 pz Ryd( 3p) 0.00008 1.45697 159 C 7 dxy Ryd( 3d) 0.00054 2.04167 160 C 7 dxy Ryd( 4d) 0.00009 3.15025 161 C 7 dxz Ryd( 3d) 0.00067 2.15068 162 C 7 dxz Ryd( 4d) 0.00050 3.26730 163 C 7 dyz Ryd( 3d) 0.00117 2.87255 164 C 7 dyz Ryd( 4d) 0.00091 4.13191 165 C 7 dx2y2 Ryd( 3d) 0.00149 2.98188 166 C 7 dx2y2 Ryd( 4d) 0.00038 3.57558 167 C 7 dz2 Ryd( 3d) 0.00130 2.46818 168 C 7 dz2 Ryd( 4d) 0.00071 3.94475 169 C 8 S Cor( 1S) 1.99912 -11.08397 170 C 8 S Val( 2S) 0.93837 -0.15201 171 C 8 S Ryd( 4S) 0.00127 1.65346 172 C 8 S Ryd( 3S) 0.00008 0.80556 173 C 8 S Ryd( 5S) 0.00002 22.18569 174 C 8 px Val( 2p) 0.98541 -0.06236 175 C 8 px Ryd( 4p) 0.00203 0.76659 176 C 8 px Ryd( 3p) 0.00036 0.47703 177 C 8 px Ryd( 5p) 0.00005 3.15703 178 C 8 py Val( 2p) 1.13444 -0.04738 179 C 8 py Ryd( 4p) 0.00619 1.32326 180 C 8 py Ryd( 3p) 0.00035 0.43603 181 C 8 py Ryd( 5p) 0.00011 3.93051 182 C 8 pz Val( 2p) 1.09859 -0.05167 183 C 8 pz Ryd( 4p) 0.00439 1.35750 184 C 8 pz Ryd( 3p) 0.00028 0.54803 185 C 8 pz Ryd( 5p) 0.00017 3.82271 186 C 8 dxy Ryd( 3d) 0.00084 1.67983 187 C 8 dxy Ryd( 4d) 0.00002 3.30555 188 C 8 dxz Ryd( 3d) 0.00038 1.72213 189 C 8 dxz Ryd( 4d) 0.00009 3.33354 190 C 8 dyz Ryd( 3d) 0.00207 2.56442 191 C 8 dyz Ryd( 4d) 0.00066 3.96565 192 C 8 dx2y2 Ryd( 3d) 0.00203 2.15336 193 C 8 dx2y2 Ryd( 4d) 0.00013 3.67211 194 C 8 dz2 Ryd( 3d) 0.00181 2.65728 195 C 8 dz2 Ryd( 4d) 0.00026 3.87781 196 C 9 S Cor( 1S) 1.99923 -11.08526 197 C 9 S Val( 2S) 0.94342 -0.15767 198 C 9 S Ryd( 3S) 0.00113 1.55919 199 C 9 S Ryd( 4S) 0.00008 1.70931 200 C 9 S Ryd( 5S) 0.00001 21.27473 201 C 9 px Val( 2p) 0.99227 -0.06243 202 C 9 px Ryd( 4p) 0.00236 0.68960 203 C 9 px Ryd( 3p) 0.00032 0.39888 204 C 9 px Ryd( 5p) 0.00003 3.16257 205 C 9 py Val( 2p) 1.14132 -0.04876 206 C 9 py Ryd( 4p) 0.00687 1.24984 207 C 9 py Ryd( 3p) 0.00034 0.42393 208 C 9 py Ryd( 5p) 0.00010 3.89582 209 C 9 pz Val( 2p) 1.07941 -0.03874 210 C 9 pz Ryd( 4p) 0.00613 1.06864 211 C 9 pz Ryd( 3p) 0.00041 0.52442 212 C 9 pz Ryd( 5p) 0.00020 3.91410 213 C 9 dxy Ryd( 3d) 0.00055 1.76583 214 C 9 dxy Ryd( 4d) 0.00003 3.13947 215 C 9 dxz Ryd( 3d) 0.00052 1.84862 216 C 9 dxz Ryd( 4d) 0.00005 3.19267 217 C 9 dyz Ryd( 3d) 0.00169 2.70054 218 C 9 dyz Ryd( 4d) 0.00054 3.84005 219 C 9 dx2y2 Ryd( 3d) 0.00178 2.19322 220 C 9 dx2y2 Ryd( 4d) 0.00018 3.50667 221 C 9 dz2 Ryd( 3d) 0.00202 2.67458 222 C 9 dz2 Ryd( 4d) 0.00030 3.75121 223 C 10 S Cor( 1S) 1.99922 -11.08388 224 C 10 S Val( 2S) 0.94566 -0.15747 225 C 10 S Ryd( 3S) 0.00122 1.35306 226 C 10 S Ryd( 4S) 0.00008 1.48339 227 C 10 S Ryd( 5S) 0.00001 21.90247 228 C 10 px Val( 2p) 0.99513 -0.06228 229 C 10 px Ryd( 4p) 0.00263 0.68366 230 C 10 px Ryd( 3p) 0.00028 0.41305 231 C 10 px Ryd( 5p) 0.00004 3.12355 232 C 10 py Val( 2p) 1.05870 -0.03861 233 C 10 py Ryd( 4p) 0.00629 0.95054 234 C 10 py Ryd( 3p) 0.00046 0.55933 235 C 10 py Ryd( 5p) 0.00026 3.92061 236 C 10 pz Val( 2p) 1.16498 -0.04933 237 C 10 pz Ryd( 4p) 0.00691 1.30661 238 C 10 pz Ryd( 3p) 0.00038 0.41360 239 C 10 pz Ryd( 5p) 0.00006 3.89040 240 C 10 dxy Ryd( 3d) 0.00030 1.89959 241 C 10 dxy Ryd( 4d) 0.00008 3.16760 242 C 10 dxz Ryd( 3d) 0.00066 1.75503 243 C 10 dxz Ryd( 4d) 0.00001 3.09494 244 C 10 dyz Ryd( 3d) 0.00200 2.51492 245 C 10 dyz Ryd( 4d) 0.00031 3.66017 246 C 10 dx2y2 Ryd( 3d) 0.00200 2.67422 247 C 10 dx2y2 Ryd( 4d) 0.00019 3.65849 248 C 10 dz2 Ryd( 3d) 0.00152 2.36112 249 C 10 dz2 Ryd( 4d) 0.00053 3.66157 250 C 11 S Cor( 1S) 1.99923 -11.08526 251 C 11 S Val( 2S) 0.94342 -0.15767 252 C 11 S Ryd( 3S) 0.00113 1.55919 253 C 11 S Ryd( 4S) 0.00008 1.70932 254 C 11 S Ryd( 5S) 0.00001 21.27473 255 C 11 px Val( 2p) 0.99227 -0.06243 256 C 11 px Ryd( 4p) 0.00236 0.68960 257 C 11 px Ryd( 3p) 0.00032 0.39888 258 C 11 px Ryd( 5p) 0.00003 3.16257 259 C 11 py Val( 2p) 1.14132 -0.04876 260 C 11 py Ryd( 4p) 0.00687 1.24984 261 C 11 py Ryd( 3p) 0.00034 0.42393 262 C 11 py Ryd( 5p) 0.00010 3.89582 263 C 11 pz Val( 2p) 1.07941 -0.03874 264 C 11 pz Ryd( 4p) 0.00613 1.06864 265 C 11 pz Ryd( 3p) 0.00041 0.52442 266 C 11 pz Ryd( 5p) 0.00020 3.91410 267 C 11 dxy Ryd( 3d) 0.00055 1.76583 268 C 11 dxy Ryd( 4d) 0.00003 3.13947 269 C 11 dxz Ryd( 3d) 0.00052 1.84862 270 C 11 dxz Ryd( 4d) 0.00005 3.19267 271 C 11 dyz Ryd( 3d) 0.00169 2.70054 272 C 11 dyz Ryd( 4d) 0.00054 3.84005 273 C 11 dx2y2 Ryd( 3d) 0.00178 2.19322 274 C 11 dx2y2 Ryd( 4d) 0.00018 3.50667 275 C 11 dz2 Ryd( 3d) 0.00202 2.67458 276 C 11 dz2 Ryd( 4d) 0.00030 3.75121 277 C 12 S Cor( 1S) 1.99912 -11.08397 278 C 12 S Val( 2S) 0.93837 -0.15201 279 C 12 S Ryd( 4S) 0.00127 1.65346 280 C 12 S Ryd( 3S) 0.00008 0.80556 281 C 12 S Ryd( 5S) 0.00002 22.18569 282 C 12 px Val( 2p) 0.98541 -0.06236 283 C 12 px Ryd( 4p) 0.00203 0.76659 284 C 12 px Ryd( 3p) 0.00036 0.47703 285 C 12 px Ryd( 5p) 0.00005 3.15703 286 C 12 py Val( 2p) 1.13444 -0.04738 287 C 12 py Ryd( 4p) 0.00619 1.32326 288 C 12 py Ryd( 3p) 0.00035 0.43603 289 C 12 py Ryd( 5p) 0.00011 3.93051 290 C 12 pz Val( 2p) 1.09859 -0.05167 291 C 12 pz Ryd( 4p) 0.00439 1.35750 292 C 12 pz Ryd( 3p) 0.00028 0.54803 293 C 12 pz Ryd( 5p) 0.00017 3.82271 294 C 12 dxy Ryd( 3d) 0.00084 1.67983 295 C 12 dxy Ryd( 4d) 0.00002 3.30555 296 C 12 dxz Ryd( 3d) 0.00038 1.72213 297 C 12 dxz Ryd( 4d) 0.00009 3.33354 298 C 12 dyz Ryd( 3d) 0.00207 2.56442 299 C 12 dyz Ryd( 4d) 0.00066 3.96565 300 C 12 dx2y2 Ryd( 3d) 0.00203 2.15336 301 C 12 dx2y2 Ryd( 4d) 0.00013 3.67211 302 C 12 dz2 Ryd( 3d) 0.00181 2.65728 303 C 12 dz2 Ryd( 4d) 0.00026 3.87781 304 H 13 S Val( 1S) 0.78715 0.12038 305 H 13 S Ryd( 3S) 0.00054 1.75053 306 H 13 S Ryd( 2S) 0.00015 1.74391 307 H 13 px Ryd( 2p) 0.00017 2.23787 308 H 13 py Ryd( 2p) 0.00038 3.15083 309 H 13 pz Ryd( 2p) 0.00017 3.00513 310 H 14 S Val( 1S) 0.80210 0.11269 311 H 14 S Ryd( 2S) 0.00043 1.14612 312 H 14 S Ryd( 3S) 0.00013 2.28831 313 H 14 px Ryd( 2p) 0.00017 2.17538 314 H 14 py Ryd( 2p) 0.00038 3.11677 315 H 14 pz Ryd( 2p) 0.00014 2.92662 316 H 15 S Val( 1S) 0.80331 0.11283 317 H 15 S Ryd( 2S) 0.00038 1.14192 318 H 15 S Ryd( 3S) 0.00013 2.27260 319 H 15 px Ryd( 2p) 0.00017 2.17724 320 H 15 py Ryd( 2p) 0.00004 2.80577 321 H 15 pz Ryd( 2p) 0.00048 3.22675 322 H 16 S Val( 1S) 0.80210 0.11269 323 H 16 S Ryd( 2S) 0.00043 1.14612 324 H 16 S Ryd( 3S) 0.00013 2.28831 325 H 16 px Ryd( 2p) 0.00017 2.17538 326 H 16 py Ryd( 2p) 0.00038 3.11677 327 H 16 pz Ryd( 2p) 0.00014 2.92662 328 H 17 S Val( 1S) 0.78715 0.12038 329 H 17 S Ryd( 3S) 0.00054 1.75053 330 H 17 S Ryd( 2S) 0.00015 1.74391 331 H 17 px Ryd( 2p) 0.00017 2.23787 332 H 17 py Ryd( 2p) 0.00038 3.15083 333 H 17 pz Ryd( 2p) 0.00017 3.00513 334 O 18 S Cor( 1S) 1.99976 -20.29221 335 O 18 S Val( 2S) 1.69250 -1.15092 336 O 18 S Ryd( 4S) 0.00053 2.82693 337 O 18 S Ryd( 3S) 0.00028 1.24003 338 O 18 S Ryd( 5S) 0.00000 50.96622 339 O 18 px Val( 2p) 1.53801 -0.38214 340 O 18 px Ryd( 3p) 0.00075 0.76554 341 O 18 px Ryd( 4p) 0.00011 1.47655 342 O 18 px Ryd( 5p) 0.00002 5.74938 343 O 18 py Val( 2p) 1.53051 -0.37606 344 O 18 py Ryd( 3p) 0.00082 0.72903 345 O 18 py Ryd( 4p) 0.00010 1.47771 346 O 18 py Ryd( 5p) 0.00002 5.71249 347 O 18 pz Val( 2p) 1.85380 -0.45142 348 O 18 pz Ryd( 3p) 0.00305 0.82471 349 O 18 pz Ryd( 4p) 0.00010 1.72101 350 O 18 pz Ryd( 5p) 0.00002 5.74600 351 O 18 dxy Ryd( 3d) 0.00719 2.29840 352 O 18 dxy Ryd( 4d) 0.00003 7.55749 353 O 18 dxz Ryd( 3d) 0.00431 2.08494 354 O 18 dxz Ryd( 4d) 0.00004 7.50504 355 O 18 dyz Ryd( 3d) 0.00375 2.05473 356 O 18 dyz Ryd( 4d) 0.00003 7.47579 357 O 18 dx2y2 Ryd( 3d) 0.00637 2.06355 358 O 18 dx2y2 Ryd( 4d) 0.00002 7.51672 359 O 18 dz2 Ryd( 3d) 0.00335 2.05098 360 O 18 dz2 Ryd( 4d) 0.00003 7.45895 361 H 19 S Val( 1S) 0.77373 0.08430 362 H 19 S Ryd( 2S) 0.00052 1.50005 363 H 19 S Ryd( 3S) 0.00018 1.69716 364 H 19 px Ryd( 2p) 0.00022 2.58295 365 H 19 py Ryd( 2p) 0.00022 2.53161 366 H 19 pz Ryd( 2p) 0.00035 2.99102 367 O 20 S Cor( 1S) 1.99976 -20.29221 368 O 20 S Val( 2S) 1.69250 -1.15092 369 O 20 S Ryd( 4S) 0.00053 2.82693 370 O 20 S Ryd( 3S) 0.00028 1.24003 371 O 20 S Ryd( 5S) 0.00000 50.96622 372 O 20 px Val( 2p) 1.53801 -0.38214 373 O 20 px Ryd( 3p) 0.00075 0.76554 374 O 20 px Ryd( 4p) 0.00011 1.47655 375 O 20 px Ryd( 5p) 0.00002 5.74938 376 O 20 py Val( 2p) 1.53051 -0.37606 377 O 20 py Ryd( 3p) 0.00082 0.72903 378 O 20 py Ryd( 4p) 0.00010 1.47771 379 O 20 py Ryd( 5p) 0.00002 5.71249 380 O 20 pz Val( 2p) 1.85380 -0.45142 381 O 20 pz Ryd( 3p) 0.00305 0.82471 382 O 20 pz Ryd( 4p) 0.00010 1.72101 383 O 20 pz Ryd( 5p) 0.00002 5.74600 384 O 20 dxy Ryd( 3d) 0.00719 2.29840 385 O 20 dxy Ryd( 4d) 0.00003 7.55749 386 O 20 dxz Ryd( 3d) 0.00431 2.08494 387 O 20 dxz Ryd( 4d) 0.00004 7.50504 388 O 20 dyz Ryd( 3d) 0.00375 2.05473 389 O 20 dyz Ryd( 4d) 0.00003 7.47579 390 O 20 dx2y2 Ryd( 3d) 0.00637 2.06355 391 O 20 dx2y2 Ryd( 4d) 0.00002 7.51672 392 O 20 dz2 Ryd( 3d) 0.00335 2.05098 393 O 20 dz2 Ryd( 4d) 0.00003 7.45895 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom N 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom H 13 Population inversion found on atom H 17 Population inversion found on atom O 18 Population inversion found on atom O 20 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.82707 1.99941 3.13353 0.03999 5.17293 C 2 -0.21328 1.99910 4.18757 0.02661 6.21328 H 3 0.22478 0.00000 0.77373 0.00149 0.77522 C 4 -0.21328 1.99910 4.18757 0.02661 6.21328 C 5 0.82707 1.99941 3.13353 0.03999 5.17293 N 6 -0.65046 1.99920 5.62143 0.02982 7.65046 C 7 0.16414 1.99902 3.80994 0.02690 5.83586 C 8 -0.17951 1.99912 4.15681 0.02357 6.17951 C 9 -0.18129 1.99923 4.15641 0.02565 6.18129 C 10 -0.18989 1.99922 4.16447 0.02620 6.18989 C 11 -0.18129 1.99923 4.15641 0.02565 6.18129 C 12 -0.17951 1.99912 4.15681 0.02357 6.17951 H 13 0.21143 0.00000 0.78715 0.00142 0.78857 H 14 0.19665 0.00000 0.80210 0.00125 0.80335 H 15 0.19549 0.00000 0.80331 0.00120 0.80451 H 16 0.19665 0.00000 0.80210 0.00125 0.80335 H 17 0.21143 0.00000 0.78715 0.00142 0.78857 O 18 -0.64549 1.99976 6.61482 0.03091 8.64549 H 19 0.22478 0.00000 0.77373 0.00149 0.77522 O 20 -0.64549 1.99976 6.61482 0.03091 8.64549 ======================================================================= * Total * 0.00000 25.99068 63.62342 0.38589 90.00000 Natural Population -------------------------------------------------------- Core 25.99068 ( 99.9642% of 26) Valence 63.62342 ( 99.4116% of 64) Natural Minimal Basis 89.61411 ( 99.5712% of 90) Natural Rydberg Basis 0.38589 ( 0.4288% of 90) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.78)2p( 2.36)3d( 0.01)4p( 0.02) C 2 [core]2S( 1.00)2p( 3.19)3d( 0.01)4p( 0.01) H 3 1S( 0.77) C 4 [core]2S( 1.00)2p( 3.19)3d( 0.01)4p( 0.01) C 5 [core]2S( 0.78)2p( 2.36)3d( 0.01)4p( 0.02) N 6 [core]2S( 1.23)2p( 4.39)3d( 0.01)4p( 0.01) C 7 [core]2S( 0.82)2p( 2.99)3d( 0.01)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.22)3d( 0.01)4p( 0.01) C 9 [core]2S( 0.94)2p( 3.21)3d( 0.01)4p( 0.02) C 10 [core]2S( 0.95)2p( 3.22)3d( 0.01)4p( 0.02) C 11 [core]2S( 0.94)2p( 3.21)3d( 0.01)4p( 0.02) C 12 [core]2S( 0.94)2p( 3.22)3d( 0.01)4p( 0.01) H 13 1S( 0.79) H 14 1S( 0.80) H 15 1S( 0.80) H 16 1S( 0.80) H 17 1S( 0.79) O 18 [core]2S( 1.69)2p( 4.92)3d( 0.02) H 19 1S( 0.77) O 20 [core]2S( 1.69)2p( 4.92)3d( 0.02) 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 84.53567 5.46433 13 24 0 8 10 9 0.89 2(2) 1.90 84.53567 5.46433 13 24 0 8 10 9 0.89 3(1) 1.80 85.59818 4.40182 13 24 0 8 4 5 0.72 4(2) 1.80 85.97746 4.02254 13 24 0 8 4 5 0.44 5(3) 1.80 85.97746 4.02254 13 24 0 8 4 5 0.44 6(1) 1.70 85.97883 4.02117 13 24 0 8 3 5 0.44 7(2) 1.70 85.97883 4.02117 13 24 0 8 3 5 0.44 8(1) 1.60 87.92880 2.07120 13 27 0 5 0 5 0.44 9(2) 1.60 87.92880 2.07120 13 27 0 5 0 5 0.44 10(1) 1.50 87.92880 2.07120 13 27 0 5 0 5 0.44 11(2) 1.50 87.92880 2.07120 13 27 0 5 0 5 0.44 12(1) 1.60 87.92880 2.07120 13 27 0 5 0 5 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 25.99070 ( 99.964% of 26) Valence Lewis 61.93810 ( 96.778% of 64) ================== ============================ Total Lewis 87.92880 ( 97.699% of 90) ----------------------------------------------------- Valence non-Lewis 1.86976 ( 2.078% of 90) Rydberg non-Lewis 0.20144 ( 0.224% of 90) ================== ============================ Total non-Lewis 2.07120 ( 2.301% of 90) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97701) BD ( 1) C 1 - C 2 ( 49.41%) 0.7029* C 1 s( 35.36%)p 1.82( 64.50%)d 0.00( 0.15%) -0.0000 0.5942 0.0207 0.0015 0.0016 -0.1270 -0.0227 0.0056 -0.0003 0.1222 0.0233 -0.0054 0.0004 0.7828 0.0067 -0.0047 -0.0031 -0.0017 0.0046 -0.0163 0.0001 0.0145 0.0005 -0.0005 0.0003 0.0311 -0.0017 ( 50.59%) 0.7113* C 2 s( 29.00%)p 2.44( 70.66%)d 0.01( 0.34%) 0.0000 0.5384 0.0079 -0.0042 0.0001 0.2497 -0.0340 0.0006 -0.0016 -0.2348 0.0311 -0.0002 0.0015 -0.7661 -0.0024 0.0126 0.0018 -0.0127 0.0059 -0.0126 -0.0042 0.0123 0.0037 0.0007 -0.0004 0.0532 -0.0014 2. (1.98419) BD ( 1) C 1 - N 6 ( 35.38%) 0.5948* C 1 s( 29.93%)p 2.33( 69.89%)d 0.01( 0.18%) -0.0001 0.5471 0.0078 0.0008 -0.0008 -0.4575 0.0088 0.0028 0.0031 0.4257 -0.0090 -0.0015 -0.0029 -0.5547 0.0206 0.0008 0.0031 -0.0193 -0.0064 0.0266 0.0050 -0.0243 -0.0056 0.0008 0.0006 -0.0025 0.0019 ( 64.62%) 0.8039* N 6 s( 31.34%)p 2.18( 68.46%)d 0.01( 0.20%) -0.0002 0.5598 0.0005 -0.0021 -0.0001 0.5168 -0.0091 0.0065 -0.0008 -0.4812 0.0021 -0.0042 0.0009 0.4310 0.0087 -0.0044 -0.0005 -0.0267 0.0003 0.0265 0.0026 -0.0231 -0.0035 0.0010 0.0001 0.0048 -0.0040 3. (1.99541) BD ( 1) C 1 - O 20 ( 35.09%) 0.5923* C 1 s( 34.54%)p 1.89( 65.30%)d 0.00( 0.16%) 0.0000 -0.5864 0.0399 0.0021 0.0020 -0.5531 0.0425 0.0049 0.0003 0.5169 -0.0383 -0.0045 -0.0003 0.2763 -0.0157 -0.0022 -0.0012 0.0293 0.0050 0.0158 0.0038 -0.0153 -0.0032 -0.0019 -0.0003 0.0123 0.0042 ( 64.91%) 0.8057* O 20 s( 42.11%)p 1.36( 57.26%)d 0.02( 0.63%) -0.0000 -0.6488 -0.0047 0.0093 0.0002 0.5236 -0.0072 0.0023 -0.0008 -0.4913 0.0075 -0.0020 0.0006 -0.2387 0.0047 0.0001 -0.0000 0.0614 0.0031 0.0299 0.0015 -0.0282 -0.0014 -0.0043 -0.0002 0.0287 0.0010 4. (1.98055) BD ( 2) C 1 - O 20 ( 28.23%) 0.5313* C 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 -0.0009 -0.0032 -0.0008 -0.0007 0.6805 0.0277 0.0122 0.0109 0.7290 0.0324 0.0129 0.0129 -0.0027 0.0027 -0.0015 0.0021 0.0038 -0.0003 -0.0109 -0.0019 -0.0121 -0.0007 0.0524 -0.0004 0.0004 -0.0001 ( 71.77%) 0.8472* O 20 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) -0.0000 0.0019 -0.0003 -0.0008 -0.0000 0.6820 0.0001 0.0017 -0.0012 0.7280 0.0006 0.0008 -0.0018 -0.0077 -0.0004 -0.0007 0.0002 -0.0050 0.0000 0.0164 -0.0001 0.0166 0.0000 -0.0653 -0.0010 0.0001 0.0000 5. (1.98600) BD ( 1) C 2 - H 3 ( 61.35%) 0.7832* C 2 s( 33.21%)p 2.01( 66.69%)d 0.00( 0.10%) -0.0003 0.5761 0.0116 0.0034 0.0002 0.3749 0.0014 0.0020 -0.0029 -0.3505 -0.0015 -0.0019 0.0027 0.6351 0.0013 0.0062 -0.0032 -0.0091 -0.0014 0.0188 0.0064 -0.0176 -0.0060 0.0007 0.0001 0.0141 0.0020 ( 38.65%) 0.6217* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0014 0.0008 -0.0107 0.0100 -0.0185 6. (1.98415) BD ( 1) C 2 - C 4 ( 50.00%) 0.7071* C 2 s( 37.51%)p 1.66( 62.24%)d 0.01( 0.25%) 0.0001 -0.6120 0.0241 -0.0001 0.0002 0.5714 -0.0179 -0.0071 0.0036 -0.5358 0.0165 0.0067 -0.0033 -0.0777 0.0450 -0.0054 0.0008 0.0455 0.0036 -0.0041 0.0014 0.0040 -0.0014 -0.0029 -0.0002 0.0159 0.0090 ( 50.00%) 0.7071* C 4 s( 37.51%)p 1.66( 62.24%)d 0.01( 0.25%) 0.0001 -0.6120 0.0241 -0.0001 0.0002 -0.5714 0.0179 0.0071 -0.0036 0.5358 -0.0165 -0.0067 0.0033 -0.0777 0.0450 -0.0054 0.0008 0.0455 0.0036 0.0041 -0.0014 -0.0040 0.0014 -0.0029 -0.0002 0.0159 0.0090 7. (1.89845) BD ( 2) C 2 - C 4 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 -0.0002 -0.0002 0.0003 0.0001 0.6823 0.0276 0.0075 0.0033 0.7279 0.0294 0.0077 0.0036 -0.0008 0.0001 0.0000 -0.0001 -0.0031 -0.0001 -0.0180 0.0048 -0.0195 0.0053 -0.0468 -0.0007 -0.0001 0.0001 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) -0.0000 0.0002 0.0002 -0.0003 -0.0001 0.6823 0.0276 0.0075 0.0033 0.7279 0.0294 0.0077 0.0036 0.0008 -0.0001 -0.0000 0.0001 0.0031 0.0001 -0.0180 0.0048 -0.0195 0.0053 0.0468 0.0007 0.0001 -0.0001 8. (1.97701) BD ( 1) C 4 - C 5 ( 50.59%) 0.7113* C 4 s( 29.00%)p 2.44( 70.66%)d 0.01( 0.34%) -0.0000 -0.5384 -0.0079 0.0042 -0.0001 0.2497 -0.0340 0.0006 -0.0016 -0.2348 0.0311 -0.0002 0.0015 0.7661 0.0024 -0.0126 -0.0018 0.0127 -0.0059 -0.0126 -0.0042 0.0123 0.0037 -0.0007 0.0004 -0.0532 0.0014 ( 49.41%) 0.7029* C 5 s( 35.36%)p 1.82( 64.50%)d 0.00( 0.15%) 0.0000 -0.5942 -0.0207 -0.0015 -0.0016 -0.1270 -0.0227 0.0056 -0.0003 0.1222 0.0233 -0.0054 0.0004 -0.7828 -0.0067 0.0047 0.0031 0.0017 -0.0046 -0.0163 0.0001 0.0145 0.0005 0.0005 -0.0003 -0.0311 0.0017 9. (1.98600) BD ( 1) C 4 - H 19 ( 61.35%) 0.7832* C 4 s( 33.21%)p 2.01( 66.69%)d 0.00( 0.10%) 0.0003 -0.5761 -0.0116 -0.0034 -0.0002 0.3749 0.0014 0.0020 -0.0029 -0.3505 -0.0015 -0.0019 0.0027 -0.6351 -0.0013 -0.0062 0.0032 0.0091 0.0014 0.0188 0.0064 -0.0176 -0.0060 -0.0007 -0.0001 -0.0141 -0.0020 ( 38.65%) 0.6217* H 19 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0014 -0.0008 -0.0107 0.0100 0.0185 10. (1.98419) BD ( 1) C 5 - N 6 ( 35.38%) 0.5948* C 5 s( 29.93%)p 2.33( 69.89%)d 0.01( 0.18%) -0.0001 0.5471 0.0078 0.0008 -0.0008 0.4575 -0.0088 -0.0028 -0.0031 -0.4257 0.0090 0.0015 0.0029 -0.5547 0.0206 0.0008 0.0031 -0.0193 -0.0064 -0.0266 -0.0050 0.0243 0.0056 0.0008 0.0006 -0.0025 0.0019 ( 64.62%) 0.8039* N 6 s( 31.34%)p 2.18( 68.46%)d 0.01( 0.20%) -0.0002 0.5598 0.0005 -0.0021 -0.0001 -0.5168 0.0091 -0.0065 0.0008 0.4812 -0.0021 0.0042 -0.0009 0.4310 0.0087 -0.0044 -0.0005 -0.0267 0.0003 -0.0265 -0.0026 0.0231 0.0035 0.0010 0.0001 0.0048 -0.0040 11. (1.99541) BD ( 1) C 5 - O 18 ( 35.09%) 0.5923* C 5 s( 34.54%)p 1.89( 65.30%)d 0.00( 0.16%) -0.0000 0.5864 -0.0399 -0.0021 -0.0020 -0.5531 0.0425 0.0049 0.0003 0.5169 -0.0383 -0.0045 -0.0003 -0.2763 0.0157 0.0022 0.0012 -0.0293 -0.0050 0.0158 0.0038 -0.0153 -0.0032 0.0019 0.0003 -0.0123 -0.0042 ( 64.91%) 0.8057* O 18 s( 42.11%)p 1.36( 57.26%)d 0.02( 0.63%) 0.0000 0.6488 0.0047 -0.0093 -0.0002 0.5236 -0.0072 0.0023 -0.0008 -0.4913 0.0075 -0.0020 0.0006 0.2387 -0.0047 -0.0001 0.0000 -0.0614 -0.0031 0.0299 0.0015 -0.0282 -0.0014 0.0043 0.0002 -0.0287 -0.0010 12. (1.98055) BD ( 2) C 5 - O 18 ( 28.23%) 0.5313* C 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) -0.0000 0.0009 0.0032 0.0008 0.0007 0.6805 0.0277 0.0122 0.0109 0.7290 0.0324 0.0129 0.0129 0.0027 -0.0027 0.0015 -0.0021 -0.0038 0.0003 -0.0109 -0.0019 -0.0121 -0.0007 -0.0524 0.0004 -0.0004 0.0001 ( 71.77%) 0.8472* O 18 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 -0.0019 0.0003 0.0008 0.0000 0.6820 0.0001 0.0017 -0.0012 0.7280 0.0006 0.0008 -0.0018 0.0077 0.0004 0.0007 -0.0002 0.0050 -0.0000 0.0164 -0.0001 0.0166 0.0000 0.0653 0.0010 -0.0001 -0.0000 13. (1.98531) BD ( 1) N 6 - C 7 ( 64.38%) 0.8024* N 6 s( 37.15%)p 1.69( 62.74%)d 0.00( 0.11%) 0.0001 -0.6094 -0.0001 -0.0079 -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7921 -0.0028 -0.0060 -0.0014 0.0031 -0.0029 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0003 -0.0328 -0.0047 ( 35.62%) 0.5968* C 7 s( 25.60%)p 2.90( 74.25%)d 0.01( 0.15%) 0.0001 -0.5058 0.0099 0.0023 0.0008 0.0014 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.8614 0.0226 0.0028 0.0033 0.0021 -0.0011 -0.0000 0.0000 -0.0000 0.0000 -0.0010 -0.0014 -0.0370 -0.0129 14. (1.97406) BD ( 1) C 7 - C 8 ( 51.30%) 0.7163* C 7 s( 37.10%)p 1.69( 62.78%)d 0.00( 0.11%) 0.0001 -0.6091 -0.0016 -0.0006 -0.0003 -0.0080 -0.0053 0.0007 0.0008 0.7066 -0.0153 0.0025 -0.0003 0.3578 0.0155 0.0019 -0.0033 0.0014 -0.0014 -0.0026 0.0011 -0.0190 -0.0060 0.0256 -0.0040 0.0046 0.0064 ( 48.70%) 0.6978* C 8 s( 34.67%)p 1.88( 65.09%)d 0.01( 0.23%) -0.0001 -0.5888 -0.0061 -0.0010 -0.0019 -0.0055 -0.0010 0.0002 -0.0002 -0.6842 -0.0015 0.0114 -0.0025 -0.4261 0.0327 0.0031 0.0016 0.0001 -0.0002 -0.0009 0.0004 -0.0278 -0.0069 0.0383 -0.0029 0.0027 0.0043 15. (1.66559) BD ( 2) C 7 - C 8 ( 52.10%) 0.7218* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 -0.0052 0.0010 -0.0002 0.0003 0.9992 0.0293 -0.0004 0.0053 0.0045 -0.0055 -0.0033 0.0063 0.0046 -0.0006 0.0005 -0.0007 -0.0092 -0.0035 -0.0194 0.0042 -0.0015 0.0004 -0.0009 0.0009 0.0001 0.0003 ( 47.90%) 0.6921* C 8 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) 0.0000 -0.0076 0.0040 -0.0010 -0.0006 0.9991 0.0213 0.0075 0.0045 -0.0065 0.0010 0.0025 0.0004 0.0080 -0.0004 -0.0023 -0.0013 0.0314 -0.0010 -0.0051 0.0029 -0.0004 0.0003 -0.0006 0.0008 0.0022 -0.0012 16. (1.97389) BD ( 1) C 7 - C 12 ( 51.30%) 0.7163* C 7 s( 37.10%)p 1.69( 62.79%)d 0.00( 0.11%) -0.0001 0.6091 0.0016 0.0006 0.0003 0.0016 -0.0050 0.0007 0.0009 0.7067 -0.0153 0.0024 -0.0002 -0.3577 -0.0155 -0.0019 0.0033 -0.0016 0.0013 -0.0027 0.0011 -0.0190 -0.0060 -0.0256 0.0040 -0.0046 -0.0063 ( 48.70%) 0.6978* C 12 s( 34.67%)p 1.88( 65.10%)d 0.01( 0.23%) 0.0001 0.5888 0.0061 0.0010 0.0019 -0.0079 -0.0011 0.0001 -0.0002 -0.6842 -0.0015 0.0114 -0.0025 0.4261 -0.0327 -0.0031 -0.0016 -0.0001 0.0001 -0.0008 0.0005 -0.0278 -0.0069 -0.0383 0.0029 -0.0027 -0.0043 17. (1.97829) BD ( 1) C 8 - C 9 ( 50.51%) 0.7107* C 8 s( 36.17%)p 1.76( 63.65%)d 0.01( 0.18%) -0.0001 0.6012 0.0171 -0.0010 -0.0006 0.0107 -0.0005 -0.0001 0.0001 -0.0211 0.0434 -0.0054 0.0009 -0.7959 0.0219 0.0083 0.0002 0.0001 0.0001 -0.0009 -0.0001 -0.0080 0.0019 -0.0104 0.0073 0.0393 0.0056 ( 49.49%) 0.7035* C 9 s( 35.45%)p 1.81( 64.35%)d 0.01( 0.20%) 0.0000 0.5954 -0.0098 0.0002 0.0009 0.0012 0.0003 -0.0003 -0.0001 -0.0258 0.0430 0.0062 0.0015 0.8000 -0.0258 0.0129 0.0015 -0.0001 0.0001 -0.0003 0.0001 0.0056 -0.0020 -0.0098 0.0079 0.0422 0.0034 18. (1.98065) BD ( 1) C 8 - H 17 ( 60.54%) 0.7781* C 8 s( 28.93%)p 2.45( 70.96%)d 0.00( 0.12%) 0.0003 -0.5375 0.0192 0.0004 0.0010 0.0040 0.0037 0.0021 0.0006 0.7270 0.0038 0.0045 -0.0020 -0.4253 -0.0074 0.0019 0.0035 -0.0008 0.0008 0.0012 -0.0007 0.0260 0.0064 0.0199 0.0028 -0.0011 0.0049 ( 39.46%) 0.6282* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0004 0.0019 -0.0196 0.0126 19. (1.98053) BD ( 1) C 9 - C 10 ( 50.09%) 0.7078* C 9 s( 35.85%)p 1.78( 63.95%)d 0.01( 0.19%) 0.0000 0.5986 -0.0137 -0.0009 -0.0007 -0.0015 0.0001 0.0000 0.0000 0.6771 -0.0020 0.0133 0.0010 -0.4223 0.0505 -0.0006 0.0008 -0.0005 0.0001 0.0003 -0.0001 -0.0241 -0.0066 -0.0358 0.0038 -0.0035 -0.0038 ( 49.91%) 0.7064* C 10 s( 35.58%)p 1.80( 64.22%)d 0.01( 0.20%) 0.0000 0.5964 -0.0121 -0.0003 0.0002 0.0066 -0.0004 -0.0000 -0.0001 -0.7049 0.0457 0.0076 0.0001 0.3774 0.0233 -0.0116 0.0012 -0.0005 0.0000 0.0003 0.0001 -0.0298 -0.0048 -0.0313 0.0026 0.0051 -0.0068 20. (1.66041) BD ( 2) C 9 - C 10 ( 49.89%) 0.7063* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0022 -0.0009 -0.0002 -0.0002 0.9990 0.0337 -0.0150 0.0022 0.0043 0.0001 -0.0001 -0.0000 0.0002 -0.0004 -0.0003 -0.0000 0.0250 0.0020 0.0061 -0.0035 -0.0001 0.0003 -0.0007 0.0001 0.0003 -0.0002 ( 50.11%) 0.7079* C 10 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0001 0.0001 0.0000 0.0000 0.9988 0.0363 0.0142 0.0031 0.0095 0.0001 -0.0002 0.0000 0.0004 0.0002 0.0002 0.0001 -0.0074 -0.0038 0.0251 -0.0007 0.0002 0.0001 0.0000 0.0001 0.0000 0.0000 21. (1.98227) BD ( 1) C 9 - H 16 ( 59.84%) 0.7735* C 9 s( 28.50%)p 2.51( 71.39%)d 0.00( 0.11%) 0.0004 -0.5334 -0.0201 -0.0004 0.0002 -0.0045 0.0004 0.0001 0.0001 0.7330 0.0098 -0.0025 -0.0025 0.4201 0.0049 -0.0029 -0.0013 -0.0001 0.0002 0.0002 -0.0000 -0.0259 -0.0049 0.0198 0.0032 0.0065 0.0017 ( 40.16%) 0.6337* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0002 -0.0007 0.0002 -0.0199 -0.0110 22. (1.98053) BD ( 1) C 10 - C 11 ( 49.91%) 0.7064* C 10 s( 35.58%)p 1.80( 64.22%)d 0.01( 0.20%) 0.0000 0.5964 -0.0121 -0.0003 0.0002 -0.0068 0.0004 0.0000 0.0001 0.7049 -0.0457 -0.0076 -0.0001 0.3774 0.0233 -0.0116 0.0012 -0.0005 0.0000 -0.0003 -0.0001 0.0298 0.0048 -0.0313 0.0026 0.0051 -0.0068 ( 50.09%) 0.7078* C 11 s( 35.85%)p 1.78( 63.95%)d 0.01( 0.19%) 0.0000 0.5986 -0.0137 -0.0009 -0.0007 0.0020 -0.0001 -0.0001 -0.0000 -0.6771 0.0020 -0.0133 -0.0010 -0.4223 0.0505 -0.0006 0.0008 -0.0005 0.0001 -0.0003 0.0001 0.0241 0.0066 -0.0358 0.0038 -0.0035 -0.0038 23. (1.98260) BD ( 1) C 10 - H 15 ( 59.79%) 0.7732* C 10 s( 28.65%)p 2.49( 71.24%)d 0.00( 0.12%) 0.0004 -0.5348 -0.0206 -0.0003 0.0004 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8439 0.0111 0.0038 -0.0025 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0040 -0.0005 -0.0335 -0.0057 ( 40.21%) 0.6341* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0001 -0.0007 0.0000 -0.0000 -0.0228 24. (1.97829) BD ( 1) C 11 - C 12 ( 49.49%) 0.7035* C 11 s( 35.45%)p 1.81( 64.35%)d 0.01( 0.20%) 0.0000 0.5954 -0.0098 0.0002 0.0009 -0.0013 -0.0003 0.0003 0.0001 0.0258 -0.0430 -0.0062 -0.0015 0.8000 -0.0258 0.0129 0.0015 -0.0001 0.0001 0.0003 -0.0001 -0.0056 0.0020 -0.0098 0.0079 0.0422 0.0034 ( 50.51%) 0.7107* C 12 s( 36.17%)p 1.76( 63.65%)d 0.01( 0.18%) -0.0001 0.6011 0.0171 -0.0010 -0.0006 -0.0112 0.0005 0.0001 -0.0001 0.0211 -0.0434 0.0054 -0.0009 -0.7959 0.0219 0.0083 0.0002 0.0001 0.0001 0.0009 0.0001 0.0080 -0.0019 -0.0104 0.0073 0.0393 0.0056 25. (1.65804) BD ( 2) C 11 - C 12 ( 50.27%) 0.7090* C 11 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0010 0.0016 0.0004 0.0003 0.9989 0.0353 -0.0144 0.0035 0.0033 0.0016 -0.0009 0.0001 0.0009 0.0010 -0.0004 -0.0004 -0.0178 0.0022 0.0208 0.0016 -0.0003 0.0001 0.0012 -0.0004 -0.0001 0.0002 ( 49.73%) 0.7052* C 12 s( 0.01%)p99.99( 99.91%)d 7.80( 0.08%) -0.0001 0.0095 -0.0035 0.0012 0.0004 0.9990 0.0268 0.0150 0.0035 -0.0078 0.0002 0.0017 0.0003 -0.0072 0.0009 0.0026 0.0007 -0.0214 0.0032 -0.0178 -0.0050 -0.0004 0.0000 0.0003 -0.0004 -0.0021 0.0014 26. (1.98227) BD ( 1) C 11 - H 14 ( 59.84%) 0.7735* C 11 s( 28.50%)p 2.51( 71.39%)d 0.00( 0.11%) -0.0004 0.5335 0.0201 0.0004 -0.0002 -0.0026 0.0005 0.0001 0.0001 0.7330 0.0098 -0.0025 -0.0025 -0.4201 -0.0049 0.0029 0.0013 0.0000 -0.0002 0.0003 -0.0000 -0.0259 -0.0049 -0.0198 -0.0032 -0.0065 -0.0017 ( 40.16%) 0.6337* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0002 0.0007 0.0002 -0.0199 0.0110 27. (1.98065) BD ( 1) C 12 - H 13 ( 60.54%) 0.7781* C 12 s( 28.93%)p 2.45( 70.96%)d 0.00( 0.12%) -0.0003 0.5375 -0.0192 -0.0004 -0.0010 0.0035 0.0037 0.0021 0.0006 0.7270 0.0038 0.0045 -0.0020 0.4254 0.0074 -0.0019 -0.0035 0.0008 -0.0008 0.0012 -0.0007 0.0260 0.0064 -0.0199 -0.0028 0.0011 -0.0049 ( 39.46%) 0.6282* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0004 0.0019 -0.0196 -0.0126 28. (1.99941) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99910) CR ( 1) C 2 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 0.0002 -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 30. (1.99910) CR ( 1) C 4 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 0.0002 -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 31. (1.99941) CR ( 1) C 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 32. (1.99920) CR ( 1) N 6 s(100.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 33. (1.99902) CR ( 1) C 7 s(100.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 34. (1.99913) CR ( 1) C 8 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 -0.0003 0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 35. (1.99923) CR ( 1) C 9 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 -0.0003 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 36. (1.99922) CR ( 1) C 10 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 0.0000 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 37. (1.99923) CR ( 1) C 11 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 0.0003 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 38. (1.99913) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 39. (1.99975) CR ( 1) O 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 40. (1.99975) CR ( 1) O 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 41. (1.72307) LP ( 1) N 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6812 0.0025 0.0001 0.0021 0.7317 0.0072 -0.0014 0.0023 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0147 -0.0024 0.0153 -0.0007 -0.0000 -0.0000 -0.0000 0.0000 42. (1.98030) LP ( 1) O 18 s( 57.85%)p 0.73( 42.01%)d 0.00( 0.14%) -0.0005 0.7605 -0.0026 0.0052 0.0001 -0.4463 0.0031 -0.0024 -0.0007 0.4223 -0.0029 0.0017 0.0007 -0.2063 0.0055 0.0017 -0.0008 0.0281 0.0001 -0.0142 -0.0003 0.0131 0.0003 -0.0020 0.0000 0.0147 0.0000 43. (1.89109) LP ( 2) O 18 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 -0.0015 0.0046 -0.0045 0.0003 0.2355 0.0005 -0.0025 0.0008 -0.2106 -0.0012 0.0010 -0.0004 -0.9469 -0.0061 0.0041 -0.0012 -0.0182 0.0010 -0.0346 0.0017 0.0317 -0.0015 0.0017 -0.0000 -0.0307 0.0016 44. (1.98030) LP ( 1) O 20 s( 57.85%)p 0.73( 42.01%)d 0.00( 0.14%) -0.0005 0.7605 -0.0026 0.0052 0.0001 0.4463 -0.0031 0.0024 0.0007 -0.4223 0.0029 -0.0017 -0.0007 -0.2063 0.0055 0.0017 -0.0008 0.0281 0.0001 0.0142 0.0003 -0.0131 -0.0003 -0.0020 0.0000 0.0147 0.0000 45. (1.89109) LP ( 2) O 20 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 -0.0015 0.0046 -0.0045 0.0003 -0.2355 -0.0005 0.0025 -0.0008 0.2106 0.0012 -0.0010 0.0004 -0.9469 -0.0061 0.0041 -0.0012 -0.0182 0.0010 0.0346 -0.0017 -0.0317 0.0015 0.0017 -0.0000 -0.0307 0.0016 46. (0.01546) RY*( 1) C 1 s( 11.84%)p 7.40( 87.61%)d 0.05( 0.55%) 0.0000 0.0500 0.3399 0.0069 -0.0166 0.0404 0.6429 0.0053 -0.0286 -0.0334 -0.6092 0.0063 0.0263 0.0059 -0.2954 0.0038 0.0090 -0.0371 0.0126 -0.0001 0.0246 0.0018 -0.0234 0.0138 -0.0062 -0.0491 0.0120 47. (0.00515) RY*( 2) C 1 s( 5.12%)p13.28( 68.01%)d 5.25( 26.87%) -0.0000 0.0051 0.2132 -0.0746 0.0133 -0.0150 -0.2438 -0.0299 0.0049 0.0115 0.1986 0.0574 0.0021 -0.0406 -0.7558 -0.0027 0.0618 0.1410 0.0794 -0.2980 -0.0569 0.2840 0.0584 0.0695 -0.0176 0.2451 0.0353 48. (0.00408) RY*( 3) C 1 s( 0.21%)p23.93( 5.09%)d99.99( 94.69%) -0.0000 -0.0003 0.0439 0.0056 0.0132 0.0402 -0.0588 -0.1137 -0.0734 0.0440 -0.0504 -0.1194 -0.0902 -0.0058 -0.0255 -0.0003 0.0002 -0.0414 0.0271 -0.0062 -0.0191 0.1160 -0.0255 -0.9471 0.1773 0.0364 0.0117 49. (0.00235) RY*( 4) C 1 s( 3.01%)p10.94( 32.96%)d21.25( 64.02%) 0.0000 0.0048 0.1680 0.0430 0.0054 0.0131 -0.2096 0.1238 -0.0148 -0.0025 0.1242 -0.1195 0.0137 0.0230 -0.4165 0.2277 -0.1195 -0.1047 -0.1813 0.4449 0.1296 -0.3994 -0.1160 -0.0419 0.0075 -0.4547 0.0098 50. (0.00155) RY*( 5) C 1 s( 65.37%)p 0.32( 21.09%)d 0.21( 13.54%) -0.0000 -0.0050 0.8071 -0.0462 -0.0120 0.0200 -0.1059 0.0808 -0.0715 -0.0235 0.1586 -0.0693 0.1181 -0.0240 0.3680 -0.0117 0.0844 0.2550 -0.0124 0.0103 0.0800 -0.0279 -0.0583 0.0124 0.0149 0.0887 0.2265 51. (0.00072) RY*( 6) C 1 s( 0.29%)p88.41( 25.24%)d99.99( 74.47%) -0.0000 0.0009 -0.0337 0.0385 0.0153 -0.0171 0.2213 -0.2122 0.1156 -0.0123 0.2367 -0.2435 0.1606 -0.0011 -0.0297 0.0482 -0.0173 -0.0124 0.0137 -0.6331 0.0929 -0.5577 -0.0400 -0.0795 -0.0924 -0.0719 0.0481 52. (0.00053) RY*( 7) C 1 s( 5.51%)p 3.41( 18.78%)d13.75( 75.71%) 0.0000 -0.0014 0.1812 -0.1487 -0.0107 0.0172 -0.2163 -0.1315 0.0695 -0.0021 -0.1938 0.0296 -0.1122 0.0003 -0.0054 -0.2474 0.0794 -0.0177 -0.1550 0.0795 -0.4126 -0.4332 0.3723 -0.0198 -0.0704 0.2140 -0.4229 53. (0.00037) RY*( 8) C 1 s( 1.31%)p50.71( 66.57%)d24.46( 32.12%) -0.0000 -0.0010 0.1022 0.0213 0.0472 -0.0187 0.5244 0.0042 0.1335 -0.0228 0.5812 0.0215 0.0661 -0.0048 -0.0127 0.0428 -0.1654 0.0103 -0.1766 0.1921 -0.1173 0.1793 0.1758 -0.0346 0.1855 0.0448 -0.3722 54. (0.00026) RY*( 9) C 1 s( 2.64%)p15.62( 41.24%)d21.25( 56.12%) -0.0000 0.0008 -0.0235 0.1510 -0.0554 0.0132 -0.1061 0.0758 -0.1113 0.0009 -0.1872 -0.1242 -0.0691 -0.0139 0.0432 0.3819 -0.4239 0.2195 -0.3084 -0.0906 0.1976 -0.0254 -0.2546 0.0235 -0.0416 0.4374 -0.3340 55. (0.00015) RY*(10) C 1 s( 2.59%)p 5.35( 13.84%)d32.29( 83.58%) 0.0000 0.0212 -0.0836 0.0205 0.1342 -0.0037 0.0068 -0.2651 0.0491 0.0081 -0.0708 0.1517 -0.1607 0.0051 0.0073 -0.0999 0.0407 0.6080 -0.5033 -0.1109 -0.0877 0.1255 -0.0143 -0.0188 -0.0362 -0.4122 0.0727 56. (0.00009) RY*(11) C 1 s( 2.58%)p15.80( 40.71%)d22.01( 56.72%) 57. (0.00007) RY*(12) C 1 s( 14.84%)p 4.29( 63.65%)d 1.45( 21.51%) 58. (0.00004) RY*(13) C 1 s( 3.38%)p21.72( 73.37%)d 6.89( 23.26%) 59. (0.00003) RY*(14) C 1 s( 24.17%)p 1.58( 38.14%)d 1.56( 37.69%) 60. (0.00003) RY*(15) C 1 s( 19.74%)p 3.07( 60.59%)d 1.00( 19.67%) 61. (0.00001) RY*(16) C 1 s( 68.30%)p 0.37( 25.10%)d 0.10( 6.59%) 62. (0.00001) RY*(17) C 1 s( 4.67%)p15.15( 70.83%)d 5.24( 24.50%) 63. (0.00000) RY*(18) C 1 s( 0.88%)p11.36( 10.02%)d99.99( 89.10%) 64. (0.00001) RY*(19) C 1 s( 5.29%)p15.81( 83.58%)d 2.11( 11.13%) 65. (0.00000) RY*(20) C 1 s( 0.32%)p17.15( 5.48%)d99.99( 94.21%) 66. (0.00001) RY*(21) C 1 s( 0.96%)p18.29( 17.61%)d84.58( 81.43%) 67. (0.00001) RY*(22) C 1 s( 57.14%)p 0.54( 31.11%)d 0.21( 11.74%) 68. (0.00362) RY*( 1) C 2 s( 1.58%)p55.67( 87.89%)d 6.67( 10.54%) -0.0000 -0.0261 0.1032 -0.0655 -0.0126 0.0041 -0.3829 -0.0556 0.0460 -0.0032 0.3611 0.0425 -0.0458 0.0210 -0.7550 0.1451 -0.0353 0.0309 -0.0100 0.0748 -0.2256 -0.0640 0.2084 0.0022 -0.0025 0.0010 -0.0162 69. (0.00281) RY*( 2) C 2 s( 0.39%)p99.99( 97.36%)d 5.74( 2.25%) 0.0000 0.0066 0.0361 0.0431 -0.0269 -0.0374 -0.5880 0.0306 0.0981 0.0360 0.5362 -0.0458 -0.0963 0.0333 0.5585 -0.0513 -0.0037 0.0141 -0.0060 0.0344 0.0064 -0.0336 -0.0085 0.0009 -0.0004 0.1159 -0.0802 70. (0.00067) RY*( 3) C 2 s( 79.50%)p 0.21( 16.40%)d 0.05( 4.10%) 0.0000 0.0138 0.8904 0.0440 -0.0065 -0.0221 0.0990 -0.1239 0.2096 0.0190 -0.0683 0.1134 -0.1903 -0.0038 0.0944 0.1714 -0.0449 0.1038 0.0607 -0.0104 0.0292 -0.0011 -0.0192 -0.0180 0.0029 -0.0305 0.1548 71. (0.00059) RY*( 4) C 2 s( 0.02%)p99.99( 60.18%)d99.99( 39.81%) 0.0000 -0.0000 -0.0049 0.0096 0.0076 -0.0427 0.5089 -0.0095 0.0468 -0.0462 0.5700 -0.0667 0.0794 0.0009 -0.0098 -0.0266 0.0060 -0.0338 0.0029 -0.1262 0.1388 -0.1007 0.1326 -0.5655 0.1194 0.0018 -0.0007 72. (0.00048) RY*( 5) C 2 s( 0.11%)p99.99( 43.39%)d99.99( 56.50%) 0.0000 -0.0016 0.0260 0.0140 0.0150 -0.0061 -0.3103 -0.2413 -0.0889 -0.0066 -0.3373 -0.3921 -0.0563 0.0005 -0.0212 -0.0126 0.0047 -0.0213 0.0145 -0.4495 0.0954 -0.4621 0.0942 -0.3154 0.1758 0.0206 0.0033 73. (0.00023) RY*( 6) C 2 s( 1.79%)p12.92( 23.13%)d41.93( 75.08%) 0.0000 0.0001 0.0986 -0.0806 -0.0411 -0.0206 0.0914 -0.2328 -0.2516 0.0195 -0.0642 0.1320 0.2443 -0.0041 0.0666 -0.1018 0.0927 0.3575 -0.0757 0.4206 -0.1015 -0.3739 0.0984 -0.0273 0.0026 0.4686 -0.2452 74. (0.00016) RY*( 7) C 2 s( 1.42%)p22.15( 31.57%)d47.03( 67.01%) -0.0000 -0.0292 -0.0463 0.1054 0.0123 0.0069 0.1023 -0.0485 0.1931 -0.0087 -0.0991 0.0245 -0.1700 -0.0039 0.0690 0.0043 -0.4704 -0.6052 0.2435 0.2229 -0.2085 -0.1898 0.2071 -0.0043 -0.0115 0.2262 -0.1452 75. (0.00013) RY*( 8) C 2 s( 12.77%)p 1.93( 24.69%)d 4.90( 62.54%) -0.0000 -0.0272 0.2572 -0.2252 0.1003 -0.0061 -0.0618 0.1438 -0.2213 0.0100 0.0782 -0.1239 0.1977 0.0211 -0.1967 -0.1977 -0.1858 -0.2474 0.0645 -0.1797 0.3537 0.2111 -0.3627 0.0701 -0.0072 0.4299 -0.1918 76. (0.00004) RY*( 9) C 2 s( 49.24%)p 0.50( 24.82%)d 0.53( 25.94%) 77. (0.00004) RY*(10) C 2 s( 3.15%)p19.30( 60.89%)d11.40( 35.96%) 78. (0.00003) RY*(11) C 2 s( 1.36%)p46.14( 62.62%)d26.54( 36.02%) 79. (0.00004) RY*(12) C 2 s( 3.38%)p14.50( 49.06%)d14.06( 47.56%) 80. (0.00003) RY*(13) C 2 s( 0.16%)p99.99( 34.80%)d99.99( 65.04%) 81. (0.00000) RY*(14) C 2 s( 5.21%)p 1.20( 6.26%)d17.01( 88.53%) 82. (0.00000) RY*(15) C 2 s( 94.79%)p 0.02( 1.46%)d 0.04( 3.75%) 83. (0.00001) RY*(16) C 2 s( 2.99%)p 5.42( 16.22%)d27.01( 80.79%) 84. (0.00000) RY*(17) C 2 s( 31.38%)p 2.02( 63.47%)d 0.16( 5.14%) 85. (0.00001) RY*(18) C 2 s( 2.56%)p 5.48( 14.06%)d32.51( 83.38%) 86. (0.00000) RY*(19) C 2 s( 5.43%)p13.94( 75.66%)d 3.48( 18.91%) 87. (0.00000) RY*(20) C 2 s( 1.55%)p 6.21( 9.61%)d57.42( 88.84%) 88. (0.00000) RY*(21) C 2 s( 0.58%)p99.99( 91.46%)d13.81( 7.96%) 89. (0.00001) RY*(22) C 2 s( 0.92%)p 6.18( 5.70%)d99.99( 93.38%) 90. (0.00053) RY*( 1) H 3 s( 99.36%)p 0.01( 0.64%) 0.0005 0.9967 0.0167 0.0327 -0.0287 0.0672 91. (0.00021) RY*( 2) H 3 s( 82.54%)p 0.21( 17.46%) 0.0089 -0.0483 0.9072 0.1189 -0.1117 0.3847 92. (0.00020) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) -0.0001 -0.0010 0.0028 0.6828 0.7305 -0.0058 93. (0.00007) RY*( 4) H 3 s( 3.06%)p31.66( 96.94%) 94. (0.00003) RY*( 5) H 3 s( 15.09%)p 5.63( 84.91%) 95. (0.00362) RY*( 1) C 4 s( 1.58%)p55.67( 87.89%)d 6.67( 10.54%) -0.0000 -0.0261 0.1032 -0.0655 -0.0126 -0.0041 0.3829 0.0556 -0.0460 0.0032 -0.3611 -0.0425 0.0458 0.0210 -0.7550 0.1451 -0.0353 0.0309 -0.0100 -0.0748 0.2256 0.0640 -0.2084 0.0022 -0.0025 0.0010 -0.0162 96. (0.00281) RY*( 2) C 4 s( 0.39%)p99.99( 97.36%)d 5.74( 2.25%) 0.0000 0.0066 0.0361 0.0431 -0.0269 0.0374 0.5880 -0.0306 -0.0981 -0.0360 -0.5362 0.0458 0.0963 0.0333 0.5585 -0.0513 -0.0037 0.0141 -0.0060 -0.0344 -0.0064 0.0336 0.0085 0.0009 -0.0004 0.1159 -0.0802 97. (0.00067) RY*( 3) C 4 s( 79.50%)p 0.21( 16.40%)d 0.05( 4.10%) 0.0000 0.0138 0.8904 0.0440 -0.0065 0.0221 -0.0990 0.1239 -0.2096 -0.0190 0.0683 -0.1134 0.1903 -0.0038 0.0944 0.1714 -0.0449 0.1038 0.0607 0.0104 -0.0292 0.0011 0.0192 -0.0180 0.0029 -0.0305 0.1548 98. (0.00059) RY*( 4) C 4 s( 0.02%)p99.99( 60.18%)d99.99( 39.81%) 0.0000 -0.0000 -0.0049 0.0096 0.0076 0.0427 -0.5089 0.0095 -0.0468 0.0462 -0.5700 0.0667 -0.0794 0.0009 -0.0098 -0.0266 0.0060 -0.0338 0.0029 0.1262 -0.1388 0.1007 -0.1326 -0.5655 0.1194 0.0018 -0.0007 99. (0.00048) RY*( 5) C 4 s( 0.11%)p99.99( 43.39%)d99.99( 56.50%) -0.0000 -0.0016 0.0260 0.0140 0.0150 0.0061 0.3103 0.2413 0.0889 0.0066 0.3373 0.3921 0.0563 0.0005 -0.0212 -0.0126 0.0047 -0.0213 0.0145 0.4495 -0.0954 0.4621 -0.0942 -0.3154 0.1758 0.0206 0.0033 100. (0.00023) RY*( 6) C 4 s( 1.79%)p12.92( 23.13%)d41.93( 75.08%) 0.0000 0.0001 0.0986 -0.0806 -0.0411 0.0206 -0.0914 0.2328 0.2516 -0.0195 0.0642 -0.1320 -0.2443 -0.0041 0.0666 -0.1018 0.0927 0.3575 -0.0757 -0.4206 0.1015 0.3739 -0.0984 -0.0273 0.0026 0.4686 -0.2452 101. (0.00016) RY*( 7) C 4 s( 1.42%)p22.15( 31.57%)d47.03( 67.01%) -0.0000 -0.0292 -0.0463 0.1054 0.0123 -0.0069 -0.1023 0.0485 -0.1931 0.0087 0.0991 -0.0245 0.1700 -0.0039 0.0690 0.0043 -0.4704 -0.6052 0.2435 -0.2229 0.2085 0.1898 -0.2071 -0.0043 -0.0115 0.2262 -0.1452 102. (0.00013) RY*( 8) C 4 s( 12.77%)p 1.93( 24.69%)d 4.90( 62.54%) -0.0000 -0.0272 0.2572 -0.2252 0.1003 0.0061 0.0618 -0.1438 0.2213 -0.0100 -0.0782 0.1239 -0.1977 0.0211 -0.1967 -0.1977 -0.1858 -0.2474 0.0645 0.1797 -0.3537 -0.2111 0.3627 0.0701 -0.0072 0.4299 -0.1918 103. (0.00004) RY*( 9) C 4 s( 49.24%)p 0.50( 24.83%)d 0.53( 25.94%) 104. (0.00004) RY*(10) C 4 s( 3.15%)p19.30( 60.89%)d11.40( 35.96%) 105. (0.00003) RY*(11) C 4 s( 1.36%)p46.14( 62.62%)d26.54( 36.02%) 106. (0.00004) RY*(12) C 4 s( 3.38%)p14.50( 49.06%)d14.06( 47.56%) 107. (0.00003) RY*(13) C 4 s( 0.16%)p99.99( 34.80%)d99.99( 65.04%) 108. (0.00000) RY*(14) C 4 s( 5.21%)p 1.20( 6.26%)d17.01( 88.53%) 109. (0.00000) RY*(15) C 4 s( 94.79%)p 0.02( 1.46%)d 0.04( 3.75%) 110. (0.00001) RY*(16) C 4 s( 2.99%)p 5.42( 16.22%)d27.01( 80.79%) 111. (0.00000) RY*(17) C 4 s( 31.38%)p 2.02( 63.47%)d 0.16( 5.14%) 112. (0.00001) RY*(18) C 4 s( 2.56%)p 5.48( 14.06%)d32.51( 83.38%) 113. (0.00000) RY*(19) C 4 s( 5.43%)p13.94( 75.66%)d 3.48( 18.91%) 114. (0.00000) RY*(20) C 4 s( 1.55%)p 6.21( 9.61%)d57.42( 88.84%) 115. (0.00000) RY*(21) C 4 s( 0.58%)p99.99( 91.46%)d13.81( 7.96%) 116. (0.00001) RY*(22) C 4 s( 0.92%)p 6.18( 5.70%)d99.99( 93.38%) 117. (0.01546) RY*( 1) C 5 s( 11.84%)p 7.40( 87.61%)d 0.05( 0.55%) 0.0000 0.0500 0.3399 0.0069 -0.0166 -0.0404 -0.6429 -0.0053 0.0286 0.0334 0.6092 -0.0063 -0.0263 0.0059 -0.2954 0.0038 0.0090 -0.0371 0.0126 0.0001 -0.0246 -0.0018 0.0234 0.0138 -0.0062 -0.0491 0.0120 118. (0.00515) RY*( 2) C 5 s( 5.12%)p13.28( 68.01%)d 5.25( 26.87%) -0.0000 0.0051 0.2132 -0.0746 0.0133 0.0150 0.2438 0.0299 -0.0049 -0.0115 -0.1986 -0.0574 -0.0021 -0.0406 -0.7558 -0.0027 0.0618 0.1410 0.0794 0.2980 0.0569 -0.2840 -0.0584 0.0695 -0.0176 0.2451 0.0353 119. (0.00408) RY*( 3) C 5 s( 0.21%)p23.93( 5.09%)d99.99( 94.69%) 0.0000 -0.0003 0.0439 0.0056 0.0132 -0.0402 0.0588 0.1137 0.0734 -0.0440 0.0504 0.1194 0.0902 -0.0058 -0.0255 -0.0003 0.0002 -0.0414 0.0271 0.0062 0.0191 -0.1160 0.0255 -0.9471 0.1773 0.0364 0.0117 120. (0.00235) RY*( 4) C 5 s( 3.01%)p10.94( 32.96%)d21.25( 64.02%) 0.0000 0.0048 0.1680 0.0430 0.0054 -0.0131 0.2096 -0.1238 0.0148 0.0025 -0.1242 0.1195 -0.0137 0.0230 -0.4165 0.2277 -0.1195 -0.1047 -0.1813 -0.4449 -0.1296 0.3994 0.1160 -0.0419 0.0075 -0.4547 0.0098 121. (0.00155) RY*( 5) C 5 s( 65.37%)p 0.32( 21.09%)d 0.21( 13.54%) -0.0000 -0.0050 0.8071 -0.0462 -0.0120 -0.0200 0.1059 -0.0808 0.0715 0.0235 -0.1586 0.0693 -0.1181 -0.0240 0.3680 -0.0117 0.0844 0.2550 -0.0124 -0.0103 -0.0800 0.0279 0.0583 0.0124 0.0149 0.0887 0.2265 122. (0.00072) RY*( 6) C 5 s( 0.29%)p88.41( 25.24%)d99.99( 74.47%) -0.0000 0.0009 -0.0337 0.0385 0.0153 0.0171 -0.2213 0.2122 -0.1156 0.0123 -0.2367 0.2435 -0.1606 -0.0011 -0.0297 0.0482 -0.0173 -0.0124 0.0137 0.6331 -0.0929 0.5577 0.0400 -0.0795 -0.0924 -0.0719 0.0481 123. (0.00053) RY*( 7) C 5 s( 5.51%)p 3.41( 18.78%)d13.75( 75.71%) 0.0000 -0.0014 0.1812 -0.1487 -0.0107 -0.0172 0.2163 0.1315 -0.0695 0.0021 0.1938 -0.0296 0.1122 0.0003 -0.0054 -0.2474 0.0794 -0.0177 -0.1550 -0.0795 0.4126 0.4332 -0.3723 -0.0198 -0.0704 0.2140 -0.4229 124. (0.00037) RY*( 8) C 5 s( 1.31%)p50.71( 66.57%)d24.46( 32.12%) -0.0000 -0.0010 0.1022 0.0213 0.0472 0.0187 -0.5244 -0.0042 -0.1335 0.0228 -0.5812 -0.0215 -0.0661 -0.0048 -0.0127 0.0428 -0.1654 0.0103 -0.1766 -0.1921 0.1173 -0.1793 -0.1758 -0.0346 0.1855 0.0448 -0.3722 125. (0.00026) RY*( 9) C 5 s( 2.64%)p15.62( 41.24%)d21.25( 56.12%) -0.0000 0.0008 -0.0235 0.1510 -0.0554 -0.0132 0.1061 -0.0758 0.1113 -0.0009 0.1872 0.1242 0.0691 -0.0139 0.0432 0.3819 -0.4239 0.2195 -0.3084 0.0906 -0.1976 0.0254 0.2546 0.0235 -0.0416 0.4374 -0.3340 126. (0.00015) RY*(10) C 5 s( 2.59%)p 5.35( 13.84%)d32.29( 83.58%) 0.0000 0.0212 -0.0836 0.0205 0.1342 0.0037 -0.0068 0.2651 -0.0491 -0.0081 0.0708 -0.1517 0.1607 0.0051 0.0073 -0.0999 0.0407 0.6080 -0.5033 0.1109 0.0877 -0.1255 0.0143 -0.0188 -0.0362 -0.4122 0.0727 127. (0.00009) RY*(11) C 5 s( 2.58%)p15.80( 40.71%)d22.01( 56.72%) 128. (0.00007) RY*(12) C 5 s( 14.84%)p 4.29( 63.65%)d 1.45( 21.51%) 129. (0.00004) RY*(13) C 5 s( 3.38%)p21.72( 73.37%)d 6.89( 23.26%) 130. (0.00003) RY*(14) C 5 s( 24.17%)p 1.58( 38.14%)d 1.56( 37.69%) 131. (0.00003) RY*(15) C 5 s( 19.74%)p 3.07( 60.59%)d 1.00( 19.67%) 132. (0.00001) RY*(16) C 5 s( 68.30%)p 0.37( 25.10%)d 0.10( 6.59%) 133. (0.00001) RY*(17) C 5 s( 4.67%)p15.15( 70.83%)d 5.24( 24.50%) 134. (0.00000) RY*(18) C 5 s( 0.88%)p11.36( 10.02%)d99.99( 89.10%) 135. (0.00001) RY*(19) C 5 s( 5.29%)p15.81( 83.58%)d 2.11( 11.13%) 136. (0.00000) RY*(20) C 5 s( 0.32%)p17.15( 5.48%)d99.99( 94.21%) 137. (0.00001) RY*(21) C 5 s( 0.96%)p18.29( 17.61%)d84.58( 81.43%) 138. (0.00001) RY*(22) C 5 s( 57.14%)p 0.54( 31.11%)d 0.21( 11.74%) 139. (0.00808) RY*( 1) N 6 s( 0.00%)p 1.00( 98.80%)d 0.01( 1.20%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0059 0.2799 -0.1895 -0.0058 -0.0070 0.9305 -0.0872 -0.0131 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0810 -0.0237 0.0311 0.0627 -0.0000 -0.0000 -0.0000 0.0000 140. (0.00369) RY*( 2) N 6 s( 4.28%)p21.43( 91.70%)d 0.94( 4.02%) 0.0000 0.0040 0.0448 0.2019 -0.0040 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0057 -0.9144 -0.2842 0.0075 -0.0843 0.0862 -0.0000 -0.0000 0.0000 -0.0000 0.0144 0.0039 0.1121 0.1133 141. (0.00358) RY*( 3) N 6 s( 0.00%)p 1.00( 95.36%)d 0.05( 4.64%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8728 0.0376 0.0324 -0.0045 -0.2915 -0.3230 -0.0049 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1733 0.0631 0.0133 -0.1105 0.0000 -0.0000 -0.0000 0.0000 142. (0.00183) RY*( 4) N 6 s( 84.91%)p 0.04( 3.30%)d 0.14( 11.79%) 0.0000 0.0037 0.9208 0.0360 0.0023 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0091 0.0875 -0.1505 -0.0510 -0.0732 0.0308 0.0000 0.0000 0.0000 -0.0000 -0.0064 0.0271 -0.3066 0.1295 143. (0.00087) RY*( 5) N 6 s( 43.11%)p 0.60( 25.94%)d 0.72( 30.95%) -0.0000 -0.0075 -0.0999 0.6489 -0.0011 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0041 0.0169 0.5082 -0.0282 -0.4262 0.1179 0.0000 0.0000 -0.0000 -0.0000 0.0556 -0.0445 -0.2849 0.1665 144. (0.00085) RY*( 6) N 6 s( 0.00%)p 1.00( 19.38%)d 4.16( 80.62%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0021 -0.1333 -0.4001 0.0796 -0.0221 -0.0607 -0.0424 0.0602 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.2229 0.0827 0.7712 -0.3937 -0.0000 -0.0000 0.0000 0.0000 145. (0.00064) RY*( 7) N 6 s( 0.00%)p 1.00( 21.89%)d 3.57( 78.11%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0368 -0.2733 -0.1916 0.0167 0.0269 -0.0486 -0.3205 0.0053 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7998 0.0530 -0.3624 0.0859 0.0000 0.0000 -0.0000 0.0000 146. (0.00040) RY*( 8) N 6 s( 27.59%)p 1.22( 33.57%)d 1.41( 38.84%) 0.0000 0.0188 -0.2233 0.4747 0.0192 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0054 0.1441 -0.5412 -0.1483 0.3449 -0.2150 -0.0000 0.0000 0.0000 -0.0000 0.1439 0.0469 -0.4332 -0.1126 147. (0.00035) RY*( 9) N 6 s( 0.00%)p 1.00( 76.31%)d 0.31( 23.69%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0019 0.1987 -0.5052 -0.0164 0.0060 -0.0791 0.6776 -0.0511 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0647 0.3602 -0.3027 -0.1067 -0.0000 -0.0000 0.0000 -0.0000 148. (0.00023) RY*(10) N 6 s( 17.82%)p 1.23( 21.89%)d 3.38( 60.29%) -0.0000 -0.0328 0.1174 0.4027 -0.0347 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0059 0.3028 -0.3444 0.0928 -0.3203 0.0387 -0.0000 -0.0000 -0.0000 -0.0000 0.0573 0.1509 0.6737 -0.1373 149. (0.00020) RY*(11) N 6 s( 0.00%)p 1.00( 53.22%)d 0.88( 46.78%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0139 0.1378 0.4351 -0.0794 -0.0028 0.0308 0.5608 -0.0441 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5027 -0.3889 0.2365 0.0894 0.0000 0.0000 0.0000 -0.0000 150. (0.00013) RY*(12) N 6 s( 17.71%)p 1.39( 24.69%)d 3.25( 57.59%) 0.0000 0.0127 0.2400 0.3454 -0.0043 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0223 -0.0946 0.3588 0.3298 0.5657 -0.3147 0.0000 -0.0000 0.0000 0.0000 -0.1074 -0.2391 0.2492 -0.1614 151. (0.00013) RY*(13) N 6 s( 0.00%)p 1.00( 19.03%)d 4.25( 80.97%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0035 -0.0376 0.3862 0.0827 -0.0013 0.0718 0.0131 -0.1660 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1116 0.8052 0.2402 0.3020 0.0000 0.0000 0.0000 -0.0000 152. (0.00009) RY*(14) N 6 s( 0.34%)p34.62( 11.63%)d99.99( 88.03%) 153. (0.00006) RY*(15) N 6 s( 0.92%)p34.62( 31.94%)d72.76( 67.14%) 154. (0.00003) RY*(16) N 6 s( 0.00%)p 1.00( 96.82%)d 0.03( 3.18%) 155. (0.00003) RY*(17) N 6 s( 0.00%)p 1.00( 20.21%)d 3.95( 79.79%) 156. (0.00003) RY*(18) N 6 s( 1.31%)p39.10( 51.08%)d36.44( 47.61%) 157. (0.00000) RY*(19) N 6 s( 99.58%)p 0.00( 0.07%)d 0.00( 0.35%) 158. (0.00001) RY*(20) N 6 s( 1.96%)p 2.00( 3.94%)d47.90( 94.10%) 159. (0.00000) RY*(21) N 6 s( 0.64%)p 0.52( 0.33%)d99.99( 99.02%) 160. (0.00000) RY*(22) N 6 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 161. (0.00689) RY*( 1) C 7 s( 0.00%)p 1.00( 94.63%)d 0.06( 5.37%) 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0193 0.5477 -0.0086 0.0293 -0.0117 -0.8013 0.0195 0.0495 -0.0000 -0.0008 0.0000 -0.0000 -0.0004 -0.0001 0.0449 -0.1638 0.0041 0.1575 -0.0000 -0.0001 -0.0001 -0.0001 162. (0.00669) RY*( 2) C 7 s( 1.53%)p59.57( 91.03%)d 4.87( 7.44%) -0.0000 -0.0251 0.1209 -0.0034 -0.0052 -0.0006 -0.0004 -0.0000 -0.0000 -0.0000 0.0006 0.0000 -0.0000 -0.0024 -0.9536 -0.0278 0.0157 -0.0196 0.0129 -0.0003 0.0001 -0.0001 -0.0002 0.0594 -0.1711 -0.0846 -0.1841 163. (0.00290) RY*( 3) C 7 s( 0.00%)p 1.00( 89.07%)d 0.12( 10.93%) -0.0000 -0.0000 0.0003 -0.0001 0.0001 -0.0211 0.7721 0.0044 0.0996 0.0115 0.5303 0.0047 -0.0534 0.0000 0.0001 0.0002 -0.0002 -0.0025 -0.0009 -0.1001 -0.2150 -0.1407 -0.1824 -0.0004 0.0003 -0.0000 0.0002 164. (0.00104) RY*( 4) C 7 s( 0.02%)p99.99( 24.89%)d99.99( 75.09%) 0.0000 -0.0002 0.0143 -0.0004 0.0012 -0.0075 -0.0002 0.0115 0.0089 -0.0091 -0.1919 0.4553 0.0659 0.0004 -0.0006 0.0066 -0.0039 -0.0436 -0.0156 -0.3422 0.2063 0.1716 -0.7479 -0.0081 0.0071 -0.0080 0.0101 165. (0.00086) RY*( 5) C 7 s( 60.57%)p 0.05( 3.33%)d 0.60( 36.10%) 0.0000 0.0094 0.7781 0.0059 0.0096 -0.0046 -0.0069 -0.0012 -0.0006 -0.0004 0.0038 -0.0175 0.0037 0.0174 0.0813 0.1464 -0.0675 -0.3530 -0.1165 -0.0093 -0.0150 -0.0254 0.0303 -0.0256 -0.0159 -0.3822 0.2720 166. (0.00075) RY*( 6) C 7 s( 19.11%)p 0.30( 5.67%)d 3.93( 75.22%) 0.0000 0.0181 0.4365 -0.0054 -0.0157 0.0078 0.0152 0.0021 -0.0011 0.0014 -0.0000 0.0181 -0.0129 0.0048 0.1779 -0.1439 0.0593 0.6575 0.2349 0.0369 0.0246 0.0531 -0.0343 0.2903 -0.3288 -0.0161 -0.2571 167. (0.00059) RY*( 7) C 7 s( 2.09%)p 4.51( 9.39%)d42.45( 88.52%) 0.0000 0.0048 0.1338 -0.0521 0.0149 -0.0062 -0.0310 -0.0031 0.0134 -0.0037 -0.0109 -0.0079 0.0386 -0.0042 0.1705 -0.2434 0.0524 -0.5222 -0.1928 -0.0952 -0.0379 -0.1165 0.0268 0.1689 -0.2408 0.3406 -0.5899 168. (0.00052) RY*( 8) C 7 s( 0.03%)p99.99( 11.94%)d99.99( 88.03%) -0.0000 -0.0003 0.0152 -0.0082 0.0037 0.0070 0.1758 0.0140 -0.1213 0.0232 0.0794 -0.0090 -0.2562 -0.0005 0.0177 -0.0254 0.0032 -0.1476 -0.0525 0.5554 0.1871 0.7055 -0.0826 0.0042 -0.0155 0.0467 -0.0726 169. (0.00018) RY*( 9) C 7 s( 10.92%)p 0.92( 10.05%)d 7.24( 79.02%) -0.0000 -0.0264 0.2817 -0.1356 -0.1038 0.0004 0.0001 -0.0009 0.0045 -0.0001 -0.0004 0.0007 0.0024 0.0173 -0.0234 0.0313 0.3142 0.1475 0.0588 0.0014 0.0033 -0.0042 -0.0008 -0.6981 0.3787 0.1646 -0.3274 170. (0.00015) RY*(10) C 7 s( 0.00%)p 1.00( 43.48%)d 1.30( 56.52%) -0.0000 -0.0001 0.0009 -0.0006 -0.0006 0.0128 -0.1561 0.3756 -0.3741 0.0031 0.0419 0.3519 0.0596 0.0001 -0.0002 0.0001 0.0015 0.0061 0.0017 0.0927 -0.7377 0.1109 -0.0108 -0.0025 0.0013 0.0004 -0.0007 171. (0.00010) RY*(11) C 7 s( 0.00%)p 1.00( 51.32%)d 0.95( 48.68%) 172. (0.00008) RY*(12) C 7 s( 8.14%)p 3.72( 30.28%)d 7.57( 61.58%) 173. (0.00006) RY*(13) C 7 s( 9.60%)p 6.31( 60.60%)d 3.10( 29.80%) 174. (0.00004) RY*(14) C 7 s( 0.00%)p 1.00( 58.47%)d 0.71( 41.53%) 175. (0.00003) RY*(15) C 7 s( 0.00%)p 1.00( 81.85%)d 0.22( 18.15%) 176. (0.00002) RY*(16) C 7 s( 22.75%)p 1.97( 44.80%)d 1.43( 32.45%) 177. (0.00002) RY*(17) C 7 s( 10.44%)p 0.36( 3.75%)d 8.22( 85.81%) 178. (0.00003) RY*(18) C 7 s( 0.00%)p 1.00( 63.06%)d 0.59( 36.94%) 179. (0.00001) RY*(19) C 7 s( 59.28%)p 0.45( 26.69%)d 0.24( 14.03%) 180. (0.00000) RY*(20) C 7 s( 2.34%)p 5.32( 12.48%)d36.34( 85.18%) 181. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 81.11%)d 0.23( 18.89%) 182. (0.00000) RY*(22) C 7 s( 93.38%)p 0.02( 2.32%)d 0.05( 4.30%) 183. (0.00597) RY*( 1) C 8 s( 0.28%)p99.99( 89.33%)d37.61( 10.40%) -0.0000 0.0203 0.0433 0.0190 -0.0108 0.0010 -0.0091 -0.0132 0.0002 0.0131 -0.8183 0.1197 -0.0366 -0.0146 0.4523 0.0481 -0.0226 0.0009 -0.0005 -0.0094 0.0025 0.1183 -0.2656 -0.0275 -0.0252 0.0880 -0.1012 184. (0.00246) RY*( 2) C 8 s( 0.10%)p99.99( 98.48%)d14.56( 1.42%) 0.0000 0.0075 0.0276 -0.0107 -0.0065 0.0031 -0.1722 -0.0644 -0.0151 -0.0243 -0.4354 0.0793 0.0638 -0.0389 -0.8431 0.0901 0.1730 0.0427 -0.0123 -0.0267 0.0186 0.0392 -0.0471 -0.0602 0.0516 -0.0129 0.0307 185. (0.00150) RY*( 3) C 8 s( 3.23%)p26.35( 85.15%)d 3.60( 11.62%) -0.0000 -0.0080 0.1791 -0.0005 -0.0135 0.0100 -0.8611 -0.2543 -0.0701 0.0052 0.1027 0.0264 -0.0080 0.0096 0.1572 -0.0069 -0.0644 0.2899 -0.0082 0.0126 0.1455 -0.0452 0.0336 -0.0750 0.0366 -0.0039 -0.0242 186. (0.00074) RY*( 4) C 8 s( 44.78%)p 0.26( 11.53%)d 0.98( 43.69%) -0.0000 -0.0058 0.6670 -0.0348 -0.0400 -0.0041 0.1733 -0.0055 0.0235 -0.0002 -0.1110 0.0393 0.0901 0.0075 0.0544 0.2133 -0.1190 -0.0614 -0.0092 -0.0125 -0.0355 -0.4324 0.2543 -0.2297 0.1996 -0.2222 0.1950 187. (0.00056) RY*( 5) C 8 s( 1.07%)p20.35( 21.87%)d71.70( 77.06%) -0.0000 -0.0053 0.0962 0.0307 0.0227 0.0135 -0.2768 0.3412 -0.0711 -0.0010 0.0098 -0.0793 0.0581 0.0041 0.0143 -0.0850 0.0562 -0.4192 -0.0964 -0.6726 -0.3235 -0.0032 0.0427 -0.0274 -0.0333 0.1024 -0.1197 188. (0.00041) RY*( 6) C 8 s( 7.54%)p 6.56( 49.53%)d 5.69( 42.93%) 0.0000 -0.0080 0.0094 0.2743 0.0062 -0.0023 0.0366 -0.0336 0.0256 0.0013 -0.1818 -0.3230 0.2754 -0.0047 0.0425 -0.4346 0.2970 0.0558 0.0399 0.1615 0.0776 -0.1752 0.4759 -0.0803 -0.0706 0.2238 -0.2717 189. (0.00026) RY*( 7) C 8 s( 30.17%)p 0.53( 16.06%)d 1.78( 53.76%) -0.0000 -0.0106 0.5457 0.0210 0.0577 -0.0040 0.0328 0.1568 0.1238 -0.0183 0.1794 0.0488 0.2129 0.0274 -0.0902 0.1640 -0.0604 -0.0417 0.0772 0.2003 0.0975 0.2907 -0.2127 0.1437 -0.1412 0.4735 -0.2930 190. (0.00014) RY*( 8) C 8 s( 1.78%)p 9.06( 16.10%)d46.19( 82.12%) 0.0000 -0.0364 0.0187 0.1212 -0.0375 -0.0022 0.1579 -0.3101 -0.0141 -0.0211 0.1432 -0.0417 -0.1213 -0.0082 -0.0041 -0.0210 0.0427 -0.0143 -0.0406 -0.1197 -0.0387 0.3125 -0.1338 -0.7699 0.2196 0.0735 -0.2038 191. (0.00011) RY*( 9) C 8 s( 14.18%)p 2.99( 42.36%)d 3.07( 43.46%) -0.0000 0.0186 0.3533 0.1212 -0.0441 -0.0125 0.2071 -0.3695 -0.0156 -0.0114 -0.0022 0.1126 -0.2147 -0.0002 -0.0638 -0.4214 -0.0567 0.2389 -0.2678 -0.3091 -0.0619 0.2079 0.0246 0.3280 -0.1879 -0.1400 0.0111 192. (0.00007) RY*(10) C 8 s( 2.44%)p30.56( 74.67%)d 9.37( 22.89%) 193. (0.00007) RY*(11) C 8 s( 33.73%)p 1.35( 45.43%)d 0.62( 20.84%) 194. (0.00003) RY*(12) C 8 s( 24.86%)p 2.17( 53.83%)d 0.86( 21.31%) 195. (0.00002) RY*(13) C 8 s( 9.49%)p 3.86( 36.59%)d 5.68( 53.93%) 196. (0.00003) RY*(14) C 8 s( 2.11%)p11.52( 24.28%)d34.93( 73.61%) 197. (0.00001) RY*(15) C 8 s( 5.77%)p 1.88( 10.82%)d14.47( 83.42%) 198. (0.00001) RY*(16) C 8 s( 3.93%)p 1.38( 5.40%)d23.10( 90.67%) 199. (0.00000) RY*(17) C 8 s( 2.04%)p44.69( 91.35%)d 3.23( 6.60%) 200. (0.00001) RY*(18) C 8 s( 3.76%)p21.45( 80.74%)d 4.12( 15.49%) 201. (0.00000) RY*(19) C 8 s( 0.84%)p 2.58( 2.17%)d99.99( 97.00%) 202. (0.00000) RY*(20) C 8 s( 0.21%)p27.58( 5.79%)d99.99( 94.00%) 203. (0.00001) RY*(21) C 8 s( 23.63%)p 1.28( 30.18%)d 1.95( 46.19%) 204. (0.00000) RY*(22) C 8 s( 84.28%)p 0.10( 8.75%)d 0.08( 6.96%) 205. (0.00677) RY*( 1) C 9 s( 0.63%)p99.99( 91.49%)d12.50( 7.88%) 0.0000 -0.0220 0.0598 -0.0470 0.0060 0.0002 0.0055 0.0121 0.0007 -0.0195 0.8370 0.0766 0.0181 -0.0143 0.4448 0.0929 0.0308 0.0014 -0.0009 0.0139 -0.0064 0.0545 -0.2195 0.0197 0.0503 -0.0728 0.1383 206. (0.00255) RY*( 2) C 9 s( 0.04%)p99.99( 99.71%)d 6.06( 0.25%) -0.0000 0.0013 -0.0045 0.0138 0.0140 -0.0009 0.0137 0.0040 -0.0012 0.0296 0.4610 0.0642 -0.1102 -0.0521 -0.8436 -0.1132 0.2001 -0.0038 -0.0046 0.0168 0.0014 -0.0013 0.0088 0.0076 -0.0173 0.0293 -0.0293 207. (0.00108) RY*( 3) C 9 s( 0.06%)p99.99( 89.69%)d99.99( 10.25%) 0.0000 -0.0000 -0.0057 0.0230 0.0076 -0.0262 0.9158 -0.1990 0.1328 -0.0007 -0.0066 -0.0029 0.0049 0.0002 0.0118 -0.0114 0.0012 -0.2968 0.0606 -0.0579 0.0844 0.0114 -0.0087 0.0015 -0.0045 0.0039 -0.0012 208. (0.00062) RY*( 4) C 9 s( 31.04%)p 0.95( 29.42%)d 1.27( 39.54%) -0.0000 0.0058 0.5541 0.0380 0.0433 0.0001 -0.0018 -0.0576 -0.0010 0.0062 0.0192 -0.2091 -0.2602 0.0008 0.0040 0.3924 0.1582 0.0055 0.0208 -0.0837 0.0145 -0.3699 0.4134 0.0623 0.0730 -0.0209 0.2652 209. (0.00054) RY*( 5) C 9 s( 8.24%)p 1.84( 15.19%)d 9.29( 76.57%) -0.0000 0.0053 0.2844 -0.0356 -0.0146 -0.0060 0.0435 -0.0651 -0.0331 0.0027 0.0535 0.2078 0.0029 -0.0013 0.0268 -0.2247 -0.2176 0.2718 0.1841 -0.6493 -0.2033 -0.0896 -0.0175 0.2006 -0.2438 0.1457 -0.2564 210. (0.00050) RY*( 6) C 9 s( 14.75%)p 0.87( 12.86%)d 4.91( 72.39%) -0.0000 0.0054 0.3753 -0.0758 -0.0308 0.0050 -0.0259 0.0713 0.0452 0.0009 0.0577 0.1547 -0.0021 -0.0016 0.0394 -0.1557 -0.2602 -0.2165 -0.1549 0.5556 0.1421 -0.1996 0.0242 0.2144 -0.2818 0.2061 -0.3404 211. (0.00016) RY*( 7) C 9 s( 38.31%)p 0.34( 12.88%)d 1.27( 48.80%) -0.0000 0.0026 0.4683 0.4017 -0.0496 0.0009 -0.0037 0.0293 0.0069 0.0223 -0.1778 0.1301 -0.2165 0.0085 -0.1101 0.0911 -0.1072 -0.0066 0.0056 0.0479 -0.0279 0.3320 -0.5720 -0.0443 0.0943 -0.1070 0.1587 212. (0.00010) RY*( 8) C 9 s( 11.23%)p 1.49( 16.73%)d 6.41( 72.03%) 213. (0.00007) RY*( 9) C 9 s( 39.44%)p 0.61( 23.89%)d 0.93( 36.67%) 214. (0.00005) RY*(10) C 9 s( 7.05%)p 6.79( 47.89%)d 6.39( 45.06%) 215. (0.00002) RY*(11) C 9 s( 0.29%)p99.99( 85.98%)d46.59( 13.72%) 216. (0.00002) RY*(12) C 9 s( 1.58%)p 2.59( 4.11%)d59.51( 94.31%) 217. (0.00002) RY*(13) C 9 s( 8.55%)p 6.93( 59.31%)d 3.76( 32.14%) 218. (0.00000) RY*(14) C 9 s( 0.01%)p64.28( 0.91%)d99.99( 99.08%) 219. (0.00000) RY*(15) C 9 s( 98.85%)p 0.01( 0.59%)d 0.01( 0.57%) 220. (0.00000) RY*(16) C 9 s( 0.16%)p99.99( 17.90%)d99.99( 81.94%) 221. (0.00000) RY*(17) C 9 s( 7.24%)p12.13( 87.81%)d 0.69( 4.96%) 222. (0.00000) RY*(18) C 9 s( 0.00%)p 1.00( 99.38%)d 0.01( 0.61%) 223. (0.00000) RY*(19) C 9 s( 30.16%)p 0.31( 9.44%)d 2.00( 60.40%) 224. (0.00000) RY*(20) C 9 s( 0.26%)p25.60( 6.78%)d99.99( 92.96%) 225. (0.00001) RY*(21) C 9 s( 2.18%)p29.20( 63.59%)d15.72( 34.23%) 226. (0.00000) RY*(22) C 9 s( 0.10%)p99.99( 24.84%)d99.99( 75.06%) 227. (0.00672) RY*( 1) C 10 s( 1.36%)p67.28( 91.51%)d 5.24( 7.13%) 0.0000 -0.0211 0.1052 -0.0419 0.0181 -0.0002 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0231 0.9474 -0.1279 0.0271 0.0002 -0.0030 0.0000 -0.0000 0.0000 -0.0000 0.0677 -0.1495 0.0178 -0.2099 228. (0.00260) RY*( 2) C 10 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0225 0.0013 -0.0000 0.0613 0.9604 -0.1097 -0.2474 0.0000 -0.0000 0.0000 0.0000 -0.0006 -0.0003 0.0006 0.0013 -0.0088 0.0055 0.0000 0.0000 0.0000 0.0000 229. (0.00117) RY*( 3) C 10 s( 0.00%)p 1.00( 90.79%)d 0.10( 9.21%) 0.0000 0.0000 0.0012 0.0001 0.0002 0.0290 -0.9140 -0.1936 -0.1463 0.0000 -0.0134 0.1106 -0.0214 0.0000 0.0001 0.0018 0.0004 -0.0491 -0.0255 0.2766 -0.0874 0.0390 -0.0577 0.0001 0.0007 0.0000 0.0005 230. (0.00072) RY*( 4) C 10 s( 0.00%)p 1.00( 53.90%)d 0.86( 46.10%) 0.0000 0.0000 0.0005 0.0000 0.0001 0.0033 -0.1163 -0.0191 -0.0174 0.0019 0.0017 -0.6458 0.3283 0.0000 0.0000 0.0004 0.0000 -0.0113 -0.0059 0.0375 -0.0170 -0.2992 0.6079 -0.0000 0.0002 -0.0001 0.0002 231. (0.00056) RY*( 5) C 10 s( 52.39%)p 0.10( 5.16%)d 0.81( 42.45%) -0.0000 0.0111 0.7237 0.0013 -0.0008 -0.0005 0.0030 0.0006 0.0005 -0.0000 0.0000 0.0003 -0.0003 0.0063 0.0357 -0.0444 -0.2198 -0.0348 -0.0192 -0.0009 0.0003 0.0002 -0.0005 -0.1223 0.0561 -0.4953 0.3993 232. (0.00045) RY*( 6) C 10 s( 0.03%)p14.08( 0.46%)d99.99( 99.51%) 0.0000 0.0006 0.0170 -0.0037 -0.0047 0.0099 -0.0519 -0.0106 -0.0084 0.0001 -0.0001 -0.0021 0.0030 -0.0001 -0.0015 -0.0339 -0.0205 0.8848 0.4590 0.0158 -0.0049 -0.0015 0.0046 -0.0083 -0.0085 -0.0300 0.0154 233. (0.00015) RY*( 7) C 10 s( 45.34%)p 0.23( 10.56%)d 0.97( 44.09%) -0.0000 0.0007 0.4486 0.5016 0.0226 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 -0.2234 -0.1726 -0.1596 -0.0116 0.0194 0.0001 -0.0000 0.0000 0.0000 0.1090 -0.2864 0.2318 -0.5411 234. (0.00009) RY*( 8) C 10 s( 27.99%)p 0.17( 4.69%)d 2.40( 67.32%) 235. (0.00003) RY*( 9) C 10 s( 0.00%)p 1.00( 95.04%)d 0.05( 4.96%) 236. (0.00003) RY*(10) C 10 s( 21.78%)p 0.96( 20.80%)d 2.64( 57.41%) 237. (0.00001) RY*(11) C 10 s( 6.74%)p10.28( 69.33%)d 3.55( 23.93%) 238. (0.00001) RY*(12) C 10 s( 10.46%)p 7.67( 80.23%)d 0.89( 9.31%) 239. (0.00000) RY*(13) C 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 240. (0.00001) RY*(14) C 10 s( 0.00%)p 1.00( 18.90%)d 4.29( 81.10%) 241. (0.00000) RY*(15) C 10 s( 0.00%)p 1.00( 7.95%)d11.58( 92.05%) 242. (0.00000) RY*(16) C 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 243. (0.00000) RY*(17) C 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 244. (0.00001) RY*(18) C 10 s( 0.00%)p 1.00( 32.43%)d 2.08( 67.57%) 245. (0.00000) RY*(19) C 10 s( 0.02%)p 1.21( 0.03%)d99.99( 99.95%) 246. (0.00000) RY*(20) C 10 s( 13.76%)p 0.41( 5.60%)d 5.86( 80.64%) 247. (0.00000) RY*(21) C 10 s( 96.66%)p 0.00( 0.40%)d 0.03( 2.93%) 248. (0.00001) RY*(22) C 10 s( 23.65%)p 0.49( 11.65%)d 2.74( 64.70%) 249. (0.00677) RY*( 1) C 11 s( 0.63%)p99.99( 91.49%)d12.51( 7.88%) 0.0000 -0.0220 0.0597 -0.0470 0.0060 0.0010 -0.0047 -0.0123 -0.0006 0.0195 -0.8371 -0.0765 -0.0181 -0.0143 0.4446 0.0929 0.0308 0.0014 -0.0011 -0.0145 0.0063 -0.0545 0.2195 0.0197 0.0503 -0.0728 0.1383 250. (0.00255) RY*( 2) C 11 s( 0.04%)p99.99( 99.71%)d 6.28( 0.25%) 0.0000 0.0013 -0.0046 0.0137 0.0139 0.0023 -0.0098 -0.0049 0.0016 -0.0296 -0.4609 -0.0641 0.1102 -0.0521 -0.8437 -0.1131 0.2001 -0.0033 -0.0054 -0.0186 -0.0016 0.0014 -0.0088 0.0075 -0.0173 0.0293 -0.0293 251. (0.00106) RY*( 3) C 11 s( 0.07%)p99.99( 89.65%)d99.99( 10.28%) 0.0000 0.0001 0.0041 0.0247 0.0090 0.0275 -0.9145 0.2088 -0.1238 0.0003 0.0020 -0.0064 -0.0018 -0.0001 0.0083 -0.0192 -0.0003 -0.2424 0.0951 0.1803 -0.0456 -0.0122 0.0082 0.0076 -0.0089 0.0053 -0.0012 252. (0.00062) RY*( 4) C 11 s( 31.29%)p 0.93( 28.97%)d 1.27( 39.74%) -0.0000 0.0059 0.5564 0.0376 0.0431 -0.0020 0.0151 0.0565 0.0042 -0.0063 -0.0201 0.2059 0.2601 0.0008 0.0038 0.3891 0.1560 0.0185 0.0254 0.1026 -0.0070 0.3699 -0.4127 0.0644 0.0706 -0.0198 0.2629 253. (0.00055) RY*( 5) C 11 s( 6.98%)p 2.19( 15.27%)d11.13( 77.75%) -0.0000 0.0049 0.2611 -0.0374 -0.0157 -0.0116 0.0662 0.0405 0.0491 -0.0026 -0.0530 -0.2082 -0.0089 -0.0014 0.0232 -0.2269 -0.2141 0.3102 0.1786 0.6476 0.2162 0.0770 0.0271 0.1923 -0.2366 0.1404 -0.2529 254. (0.00050) RY*( 6) C 11 s( 15.74%)p 0.85( 13.35%)d 4.50( 70.90%) -0.0000 0.0056 0.3886 -0.0744 -0.0301 0.0074 -0.0476 -0.0524 -0.0539 -0.0009 -0.0583 -0.1584 0.0046 -0.0016 0.0418 -0.1596 -0.2643 -0.2302 -0.1435 -0.5268 -0.1423 0.2048 -0.0275 0.2210 -0.2884 0.2099 -0.3448 255. (0.00016) RY*( 7) C 11 s( 38.31%)p 0.34( 12.88%)d 1.27( 48.80%) -0.0000 0.0026 0.4683 0.4017 -0.0496 -0.0009 0.0036 -0.0293 -0.0069 -0.0223 0.1778 -0.1301 0.2165 0.0085 -0.1101 0.0911 -0.1072 -0.0067 0.0055 -0.0481 0.0278 -0.3320 0.5720 -0.0443 0.0943 -0.1070 0.1587 256. (0.00010) RY*( 8) C 11 s( 11.19%)p 1.50( 16.76%)d 6.44( 72.05%) 257. (0.00007) RY*( 9) C 11 s( 39.47%)p 0.60( 23.85%)d 0.93( 36.68%) 258. (0.00005) RY*(10) C 11 s( 7.07%)p 6.76( 47.83%)d 6.38( 45.10%) 259. (0.00002) RY*(11) C 11 s( 0.29%)p99.99( 85.97%)d46.83( 13.74%) 260. (0.00002) RY*(12) C 11 s( 1.57%)p 2.63( 4.13%)d59.98( 94.29%) 261. (0.00002) RY*(13) C 11 s( 8.55%)p 6.94( 59.29%)d 3.76( 32.17%) 262. (0.00000) RY*(14) C 11 s( 0.02%)p45.22( 0.90%)d99.99( 99.08%) 263. (0.00000) RY*(15) C 11 s( 98.85%)p 0.01( 0.59%)d 0.01( 0.57%) 264. (0.00000) RY*(16) C 11 s( 0.16%)p99.99( 17.93%)d99.99( 81.92%) 265. (0.00000) RY*(17) C 11 s( 7.25%)p12.11( 87.80%)d 0.68( 4.95%) 266. (0.00000) RY*(18) C 11 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) 267. (0.00000) RY*(19) C 11 s( 30.16%)p 0.31( 9.37%)d 2.00( 60.47%) 268. (0.00000) RY*(20) C 11 s( 0.27%)p25.62( 6.93%)d99.99( 92.80%) 269. (0.00001) RY*(21) C 11 s( 2.17%)p29.23( 63.46%)d15.83( 34.37%) 270. (0.00000) RY*(22) C 11 s( 0.10%)p99.99( 24.89%)d99.99( 75.02%) 271. (0.00597) RY*( 1) C 12 s( 0.28%)p99.99( 89.33%)d37.50( 10.40%) -0.0000 0.0203 0.0434 0.0190 -0.0108 -0.0008 0.0099 0.0139 -0.0002 -0.0131 0.8182 -0.1197 0.0366 -0.0146 0.4523 0.0481 -0.0226 0.0018 -0.0003 0.0084 -0.0031 -0.1183 0.2655 -0.0276 -0.0252 0.0880 -0.1011 272. (0.00246) RY*( 2) C 12 s( 0.09%)p99.99( 98.54%)d15.53( 1.37%) 0.0000 0.0076 0.0259 -0.0108 -0.0062 -0.0036 0.1599 0.0566 0.0149 0.0244 0.4368 -0.0785 -0.0639 -0.0391 -0.8455 0.0900 0.1741 0.0329 -0.0137 0.0354 -0.0119 -0.0395 0.0475 -0.0594 0.0510 -0.0129 0.0307 273. (0.00140) RY*( 3) C 12 s( 4.00%)p21.67( 86.70%)d 2.32( 9.30%) -0.0000 -0.0083 0.1994 -0.0028 -0.0130 -0.0206 0.8799 0.2274 0.0755 -0.0046 -0.0970 -0.0267 0.0055 0.0095 0.1438 -0.0062 -0.0619 0.2529 -0.0188 0.0498 -0.1158 0.0506 -0.0362 -0.0816 0.0390 -0.0026 -0.0272 274. (0.00074) RY*( 4) C 12 s( 43.58%)p 0.30( 12.88%)d 1.00( 43.54%) 0.0000 -0.0054 0.6579 -0.0351 -0.0410 0.0055 -0.2021 0.0240 -0.0297 0.0002 0.1132 -0.0422 -0.0885 0.0071 0.0520 0.2165 -0.1202 -0.0372 -0.0017 -0.0343 0.0146 0.4313 -0.2528 -0.2266 0.2002 -0.2259 0.2005 275. (0.00057) RY*( 5) C 12 s( 1.06%)p17.14( 18.20%)d76.01( 80.74%) -0.0000 -0.0044 0.0968 0.0289 0.0197 0.0052 0.1891 -0.3525 0.0759 0.0003 0.0064 0.0829 -0.0560 0.0029 0.0199 -0.0598 0.0473 -0.4424 -0.1018 0.6810 0.3476 0.0357 -0.0552 -0.0377 -0.0172 0.0604 -0.0837 276. (0.00041) RY*( 6) C 12 s( 7.54%)p 6.56( 49.52%)d 5.69( 42.94%) -0.0000 -0.0084 0.0190 0.2738 0.0074 -0.0007 -0.0211 0.0254 -0.0267 -0.0010 0.1778 0.3219 -0.2778 -0.0042 0.0410 -0.4368 0.2975 0.0483 0.0395 -0.1498 -0.0748 0.1696 -0.4727 -0.0789 -0.0736 0.2346 -0.2802 277. (0.00026) RY*( 7) C 12 s( 30.42%)p 0.55( 16.73%)d 1.74( 52.85%) 0.0000 -0.0107 0.5481 0.0157 0.0586 0.0020 -0.0197 -0.1772 -0.1223 0.0183 -0.1817 -0.0520 -0.2097 0.0276 -0.0910 0.1662 -0.0626 -0.0643 0.0747 -0.1695 -0.0835 -0.2911 0.2179 0.1432 -0.1405 0.4740 -0.2931 278. (0.00014) RY*( 8) C 12 s( 1.80%)p 8.89( 16.03%)d45.60( 82.17%) 0.0000 -0.0364 0.0194 0.1222 -0.0371 0.0027 -0.1591 0.3087 0.0147 0.0212 -0.1435 0.0433 0.1193 -0.0081 -0.0041 -0.0184 0.0426 -0.0151 -0.0403 0.1192 0.0395 -0.3131 0.1345 -0.7698 0.2194 0.0746 -0.2041 279. (0.00011) RY*( 9) C 12 s( 14.48%)p 2.88( 41.67%)d 3.03( 43.85%) 0.0000 0.0185 0.3557 0.1265 -0.0434 0.0137 -0.2115 0.3693 0.0189 0.0116 0.0015 -0.1063 0.2100 -0.0001 -0.0637 -0.4149 -0.0571 0.2386 -0.2694 0.3103 0.0657 -0.2114 -0.0225 0.3287 -0.1889 -0.1390 0.0114 280. (0.00007) RY*(10) C 12 s( 3.02%)p24.69( 74.49%)d 7.46( 22.49%) 281. (0.00007) RY*(11) C 12 s( 33.04%)p 1.41( 46.45%)d 0.62( 20.51%) 282. (0.00003) RY*(12) C 12 s( 24.56%)p 2.20( 54.10%)d 0.87( 21.34%) 283. (0.00002) RY*(13) C 12 s( 9.27%)p 3.97( 36.84%)d 5.81( 53.88%) 284. (0.00003) RY*(14) C 12 s( 2.29%)p10.43( 23.90%)d32.22( 73.81%) 285. (0.00001) RY*(15) C 12 s( 5.85%)p 1.83( 10.68%)d14.28( 83.47%) 286. (0.00001) RY*(16) C 12 s( 3.87%)p 1.42( 5.48%)d23.45( 90.65%) 287. (0.00000) RY*(17) C 12 s( 1.78%)p51.51( 91.62%)d 3.71( 6.61%) 288. (0.00000) RY*(18) C 12 s( 0.84%)p 2.58( 2.18%)d99.99( 96.98%) 289. (0.00001) RY*(19) C 12 s( 3.84%)p20.90( 80.32%)d 4.12( 15.84%) 290. (0.00000) RY*(20) C 12 s( 0.21%)p29.96( 6.32%)d99.99( 93.47%) 291. (0.00001) RY*(21) C 12 s( 24.10%)p 1.23( 29.66%)d 1.92( 46.24%) 292. (0.00000) RY*(22) C 12 s( 84.30%)p 0.10( 8.74%)d 0.08( 6.95%) 293. (0.00055) RY*( 1) H 13 s( 98.83%)p 0.01( 1.17%) -0.0011 0.9941 -0.0040 -0.0960 -0.0027 -0.0494 294. (0.00018) RY*( 2) H 13 s( 41.01%)p 1.44( 58.99%) 0.0021 0.0772 0.6357 0.7478 0.1705 0.0391 295. (0.00015) RY*( 3) H 13 s( 55.54%)p 0.80( 44.46%) 0.0040 -0.0556 0.7432 -0.6535 0.1010 0.0852 296. (0.00006) RY*( 4) H 13 s( 4.39%)p21.80( 95.61%) 297. (0.00003) RY*( 5) H 13 s( 0.28%)p99.99( 99.72%) 298. (0.00044) RY*( 1) H 14 s( 97.86%)p 0.02( 2.14%) 0.0035 0.9891 0.0166 0.0100 0.1243 -0.0765 299. (0.00017) RY*( 2) H 14 s( 1.50%)p65.74( 98.50%) 0.0004 0.0061 0.1223 -0.9924 0.0091 -0.0103 300. (0.00014) RY*( 3) H 14 s( 88.98%)p 0.12( 11.02%) 0.0064 -0.0627 0.9412 0.1196 0.2698 -0.1519 301. (0.00003) RY*( 4) H 14 s( 9.08%)p10.01( 90.92%) 302. (0.00004) RY*( 5) H 14 s( 2.63%)p37.05( 97.37%) 303. (0.00039) RY*( 1) H 15 s( 96.84%)p 0.03( 3.16%) 0.0041 0.9838 0.0248 -0.0000 0.0000 -0.1777 304. (0.00017) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 1.0000 0.0059 0.0000 305. (0.00014) RY*( 3) H 15 s( 90.14%)p 0.11( 9.86%) 0.0065 -0.0806 0.9460 0.0000 -0.0000 -0.3140 306. (0.00004) RY*( 4) H 15 s( 0.00%)p 1.00(100.00%) 307. (0.00002) RY*( 5) H 15 s( 13.07%)p 6.65( 86.93%) 308. (0.00044) RY*( 1) H 16 s( 97.86%)p 0.02( 2.14%) 0.0035 0.9891 0.0166 -0.0100 -0.1243 -0.0765 309. (0.00017) RY*( 2) H 16 s( 1.50%)p65.74( 98.50%) 0.0004 0.0061 0.1223 0.9924 -0.0091 -0.0103 310. (0.00014) RY*( 3) H 16 s( 88.98%)p 0.12( 11.02%) 0.0064 -0.0627 0.9412 -0.1196 -0.2698 -0.1519 311. (0.00003) RY*( 4) H 16 s( 9.08%)p10.01( 90.92%) 312. (0.00004) RY*( 5) H 16 s( 2.63%)p37.05( 97.37%) 313. (0.00055) RY*( 1) H 17 s( 98.83%)p 0.01( 1.17%) -0.0011 0.9941 -0.0040 0.0960 0.0027 -0.0494 314. (0.00018) RY*( 2) H 17 s( 41.01%)p 1.44( 58.99%) 0.0021 0.0772 0.6357 -0.7478 -0.1705 0.0391 315. (0.00015) RY*( 3) H 17 s( 55.54%)p 0.80( 44.46%) 0.0040 -0.0556 0.7432 0.6535 -0.1010 0.0852 316. (0.00006) RY*( 4) H 17 s( 4.39%)p21.80( 95.61%) 317. (0.00003) RY*( 5) H 17 s( 0.28%)p99.99( 99.72%) 318. (0.00318) RY*( 1) O 18 s( 0.33%)p99.99( 94.64%)d15.28( 5.03%) 0.0000 0.0017 0.0499 0.0283 -0.0022 -0.0065 0.0915 -0.0673 -0.0080 0.0073 -0.1784 0.0468 0.0071 0.0145 -0.9479 0.0141 0.0187 -0.0574 0.0540 -0.0996 0.0845 0.0934 -0.0772 -0.0014 0.0033 -0.0810 0.0764 319. (0.00095) RY*( 2) O 18 s( 0.33%)p99.99( 96.74%)d 8.73( 2.92%) 0.0000 -0.0006 0.0342 0.0466 -0.0018 -0.0064 0.7082 0.0857 0.0180 -0.0031 0.6664 0.0961 0.0067 0.0011 -0.0473 0.0509 -0.0007 -0.0185 -0.0033 0.0393 -0.0173 0.0542 -0.0430 0.0693 -0.1270 -0.0357 0.0071 320. (0.00073) RY*( 3) O 18 s( 57.18%)p 0.69( 39.23%)d 0.06( 3.60%) 0.0000 -0.0024 0.7361 0.1728 0.0034 -0.0081 0.3569 0.1446 0.0702 0.0083 -0.4215 -0.1609 -0.0670 0.0031 0.1608 0.0095 0.0703 -0.1594 -0.0072 0.0104 0.0354 -0.0186 -0.0272 0.0005 0.0150 -0.0861 0.0202 321. (0.00023) RY*( 4) O 18 s( 22.64%)p 2.90( 65.62%)d 0.52( 11.74%) 0.0000 -0.0033 0.3802 0.2857 -0.0136 -0.0135 -0.5081 0.1460 -0.0178 0.0132 0.4963 -0.0961 0.0282 0.0114 -0.0633 -0.3387 0.0296 -0.1106 -0.0166 -0.1320 0.0601 0.1471 -0.0629 -0.0102 0.0064 -0.2336 0.0599 322. (0.00010) RY*( 5) O 18 s( 8.23%)p 6.60( 54.32%)d 4.55( 37.46%) -0.0000 0.0150 0.1364 0.2504 -0.0268 0.0401 0.1148 -0.3399 -0.1512 -0.0369 -0.1127 0.4857 0.1108 0.0173 0.0946 -0.3442 0.0017 0.5104 -0.0204 -0.2497 0.0112 0.1677 0.0014 -0.0234 -0.0063 0.1438 0.0423 323. (0.00007) RY*( 6) O 18 s( 21.70%)p 0.76( 16.45%)d 2.85( 61.84%) 324. (0.00004) RY*( 7) O 18 s( 48.70%)p 0.73( 35.39%)d 0.33( 15.91%) 325. (0.00004) RY*( 8) O 18 s( 24.10%)p 2.00( 48.08%)d 1.15( 27.82%) 326. (0.00004) RY*( 9) O 18 s( 0.10%)p56.69( 5.64%)d99.99( 94.26%) 327. (0.00004) RY*(10) O 18 s( 5.29%)p11.24( 59.41%)d 6.68( 35.30%) 328. (0.00002) RY*(11) O 18 s( 1.00%)p67.46( 67.65%)d31.26( 31.35%) 329. (0.00000) RY*(12) O 18 s( 1.24%)p74.76( 92.39%)d 5.16( 6.37%) 330. (0.00000) RY*(13) O 18 s( 0.90%)p67.87( 61.41%)d41.65( 37.69%) 331. (0.00000) RY*(14) O 18 s( 0.59%)p 8.33( 4.88%)d99.99( 94.54%) 332. (0.00000) RY*(15) O 18 s( 0.66%)p99.99( 81.06%)d27.84( 18.29%) 333. (0.00001) RY*(16) O 18 s( 4.62%)p15.33( 70.86%)d 5.30( 24.51%) 334. (0.00000) RY*(17) O 18 s( 99.65%)p 0.00( 0.20%)d 0.00( 0.15%) 335. (0.00000) RY*(18) O 18 s( 0.18%)p 4.16( 0.77%)d99.99( 99.05%) 336. (0.00000) RY*(19) O 18 s( 1.40%)p 1.38( 1.93%)d69.23( 96.68%) 337. (0.00000) RY*(20) O 18 s( 0.82%)p 2.58( 2.10%)d99.99( 97.08%) 338. (0.00000) RY*(21) O 18 s( 0.22%)p 3.46( 0.75%)d99.99( 99.04%) 339. (0.00000) RY*(22) O 18 s( 0.17%)p12.12( 2.06%)d99.99( 97.77%) 340. (0.00053) RY*( 1) H 19 s( 99.36%)p 0.01( 0.64%) 0.0005 0.9967 0.0167 -0.0327 0.0287 0.0672 341. (0.00021) RY*( 2) H 19 s( 82.54%)p 0.21( 17.46%) 0.0089 -0.0483 0.9072 -0.1189 0.1117 0.3847 342. (0.00020) RY*( 3) H 19 s( 0.00%)p 1.00(100.00%) -0.0001 -0.0010 0.0028 -0.6828 -0.7305 -0.0058 343. (0.00007) RY*( 4) H 19 s( 3.06%)p31.66( 96.94%) 344. (0.00003) RY*( 5) H 19 s( 15.09%)p 5.63( 84.91%) 345. (0.00318) RY*( 1) O 20 s( 0.33%)p99.99( 94.64%)d15.28( 5.03%) -0.0000 0.0017 0.0499 0.0283 -0.0022 0.0065 -0.0915 0.0673 0.0080 -0.0073 0.1784 -0.0468 -0.0071 0.0145 -0.9479 0.0141 0.0187 -0.0574 0.0540 0.0996 -0.0845 -0.0934 0.0772 -0.0014 0.0033 -0.0810 0.0764 346. (0.00095) RY*( 2) O 20 s( 0.33%)p99.99( 96.74%)d 8.73( 2.92%) -0.0000 -0.0006 0.0342 0.0466 -0.0018 0.0064 -0.7082 -0.0857 -0.0180 0.0031 -0.6664 -0.0961 -0.0067 0.0011 -0.0473 0.0509 -0.0007 -0.0185 -0.0033 -0.0393 0.0173 -0.0542 0.0430 0.0693 -0.1270 -0.0357 0.0071 347. (0.00073) RY*( 3) O 20 s( 57.18%)p 0.69( 39.23%)d 0.06( 3.60%) -0.0000 -0.0024 0.7361 0.1728 0.0034 0.0081 -0.3569 -0.1446 -0.0702 -0.0083 0.4215 0.1609 0.0670 0.0031 0.1608 0.0095 0.0703 -0.1594 -0.0072 -0.0104 -0.0354 0.0186 0.0272 0.0005 0.0150 -0.0861 0.0202 348. (0.00023) RY*( 4) O 20 s( 22.64%)p 2.90( 65.62%)d 0.52( 11.74%) -0.0000 -0.0033 0.3802 0.2857 -0.0136 0.0135 0.5081 -0.1460 0.0178 -0.0132 -0.4963 0.0961 -0.0282 0.0114 -0.0633 -0.3387 0.0296 -0.1106 -0.0166 0.1320 -0.0601 -0.1471 0.0629 -0.0102 0.0064 -0.2336 0.0599 349. (0.00010) RY*( 5) O 20 s( 8.23%)p 6.60( 54.32%)d 4.55( 37.46%) 0.0000 0.0150 0.1364 0.2504 -0.0268 -0.0401 -0.1148 0.3399 0.1512 0.0369 0.1127 -0.4857 -0.1108 0.0173 0.0946 -0.3442 0.0017 0.5104 -0.0204 0.2497 -0.0112 -0.1677 -0.0014 -0.0234 -0.0063 0.1438 0.0423 350. (0.00007) RY*( 6) O 20 s( 21.70%)p 0.76( 16.45%)d 2.85( 61.84%) 351. (0.00004) RY*( 7) O 20 s( 48.70%)p 0.73( 35.39%)d 0.33( 15.91%) 352. (0.00004) RY*( 8) O 20 s( 24.10%)p 2.00( 48.08%)d 1.15( 27.82%) 353. (0.00004) RY*( 9) O 20 s( 0.10%)p56.69( 5.64%)d99.99( 94.26%) 354. (0.00004) RY*(10) O 20 s( 5.29%)p11.24( 59.41%)d 6.68( 35.30%) 355. (0.00002) RY*(11) O 20 s( 1.00%)p67.46( 67.65%)d31.26( 31.35%) 356. (0.00000) RY*(12) O 20 s( 1.24%)p74.76( 92.39%)d 5.16( 6.37%) 357. (0.00000) RY*(13) O 20 s( 0.90%)p67.87( 61.41%)d41.65( 37.69%) 358. (0.00000) RY*(14) O 20 s( 0.59%)p 8.33( 4.88%)d99.99( 94.54%) 359. (0.00000) RY*(15) O 20 s( 0.66%)p99.99( 81.06%)d27.84( 18.29%) 360. (0.00001) RY*(16) O 20 s( 4.62%)p15.33( 70.86%)d 5.30( 24.51%) 361. (0.00000) RY*(17) O 20 s( 99.65%)p 0.00( 0.20%)d 0.00( 0.15%) 362. (0.00000) RY*(18) O 20 s( 0.18%)p 4.16( 0.77%)d99.99( 99.05%) 363. (0.00000) RY*(19) O 20 s( 1.40%)p 1.38( 1.93%)d69.23( 96.68%) 364. (0.00000) RY*(20) O 20 s( 0.82%)p 2.58( 2.10%)d99.99( 97.08%) 365. (0.00000) RY*(21) O 20 s( 0.22%)p 3.46( 0.75%)d99.99( 99.04%) 366. (0.00000) RY*(22) O 20 s( 0.17%)p12.12( 2.06%)d99.99( 97.77%) 367. (0.05079) BD*( 1) C 1 - C 2 ( 50.59%) 0.7113* C 1 s( 35.36%)p 1.82( 64.50%)d 0.00( 0.15%) -0.0000 0.5942 0.0207 0.0015 0.0016 -0.1270 -0.0227 0.0056 -0.0003 0.1222 0.0233 -0.0054 0.0004 0.7828 0.0067 -0.0047 -0.0031 -0.0017 0.0046 -0.0163 0.0001 0.0145 0.0005 -0.0005 0.0003 0.0311 -0.0017 ( 49.41%) -0.7029* C 2 s( 29.00%)p 2.44( 70.66%)d 0.01( 0.34%) 0.0000 0.5384 0.0079 -0.0042 0.0001 0.2497 -0.0340 0.0006 -0.0016 -0.2348 0.0311 -0.0002 0.0015 -0.7661 -0.0024 0.0126 0.0018 -0.0127 0.0059 -0.0126 -0.0042 0.0123 0.0037 0.0007 -0.0004 0.0532 -0.0014 368. (0.07499) BD*( 1) C 1 - N 6 ( 64.62%) 0.8039* C 1 s( 29.93%)p 2.33( 69.89%)d 0.01( 0.18%) -0.0001 0.5471 0.0078 0.0008 -0.0008 -0.4575 0.0088 0.0028 0.0031 0.4257 -0.0090 -0.0015 -0.0029 -0.5547 0.0206 0.0008 0.0031 -0.0193 -0.0064 0.0266 0.0050 -0.0243 -0.0056 0.0008 0.0006 -0.0025 0.0019 ( 35.38%) -0.5948* N 6 s( 31.34%)p 2.18( 68.46%)d 0.01( 0.20%) -0.0002 0.5598 0.0005 -0.0021 -0.0001 0.5168 -0.0091 0.0065 -0.0008 -0.4812 0.0021 -0.0042 0.0009 0.4310 0.0087 -0.0044 -0.0005 -0.0267 0.0003 0.0265 0.0026 -0.0231 -0.0035 0.0010 0.0001 0.0048 -0.0040 369. (0.00812) BD*( 1) C 1 - O 20 ( 64.91%) 0.8057* C 1 s( 34.54%)p 1.89( 65.30%)d 0.00( 0.16%) 0.0000 -0.5864 0.0399 0.0021 0.0020 -0.5531 0.0425 0.0049 0.0003 0.5169 -0.0383 -0.0045 -0.0003 0.2763 -0.0157 -0.0022 -0.0012 0.0293 0.0050 0.0158 0.0038 -0.0153 -0.0032 -0.0019 -0.0003 0.0123 0.0042 ( 35.09%) -0.5923* O 20 s( 42.11%)p 1.36( 57.26%)d 0.02( 0.63%) -0.0000 -0.6488 -0.0047 0.0093 0.0002 0.5236 -0.0072 0.0023 -0.0008 -0.4913 0.0075 -0.0020 0.0006 -0.2387 0.0047 0.0001 -0.0000 0.0614 0.0031 0.0299 0.0015 -0.0282 -0.0014 -0.0043 -0.0002 0.0287 0.0010 370. (0.17448) BD*( 2) C 1 - O 20 ( 71.77%) 0.8472* C 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 -0.0009 -0.0032 -0.0008 -0.0007 0.6805 0.0277 0.0122 0.0109 0.7290 0.0324 0.0129 0.0129 -0.0027 0.0027 -0.0015 0.0021 0.0038 -0.0003 -0.0109 -0.0019 -0.0121 -0.0007 0.0524 -0.0004 0.0004 -0.0001 ( 28.23%) -0.5313* O 20 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) -0.0000 0.0019 -0.0003 -0.0008 -0.0000 0.6820 0.0001 0.0017 -0.0012 0.7280 0.0006 0.0008 -0.0018 -0.0077 -0.0004 -0.0007 0.0002 -0.0050 0.0000 0.0164 -0.0001 0.0166 0.0000 -0.0653 -0.0010 0.0001 0.0000 371. (0.01067) BD*( 1) C 2 - H 3 ( 38.65%) 0.6217* C 2 s( 33.21%)p 2.01( 66.69%)d 0.00( 0.10%) 0.0003 -0.5761 -0.0116 -0.0034 -0.0002 -0.3749 -0.0014 -0.0020 0.0029 0.3505 0.0015 0.0019 -0.0027 -0.6351 -0.0013 -0.0062 0.0032 0.0091 0.0014 -0.0188 -0.0064 0.0176 0.0060 -0.0007 -0.0001 -0.0141 -0.0020 ( 61.35%) -0.7832* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0014 -0.0008 0.0107 -0.0100 0.0185 372. (0.00892) BD*( 1) C 2 - C 4 ( 50.00%) 0.7071* C 2 s( 37.51%)p 1.66( 62.24%)d 0.01( 0.25%) 0.0001 -0.6120 0.0241 -0.0001 0.0002 0.5714 -0.0179 -0.0071 0.0036 -0.5358 0.0165 0.0067 -0.0033 -0.0777 0.0450 -0.0054 0.0008 0.0455 0.0036 -0.0041 0.0014 0.0040 -0.0014 -0.0029 -0.0002 0.0159 0.0090 ( 50.00%) -0.7071* C 4 s( 37.51%)p 1.66( 62.24%)d 0.01( 0.25%) 0.0001 -0.6120 0.0241 -0.0001 0.0002 -0.5714 0.0179 0.0071 -0.0036 0.5358 -0.0165 -0.0067 0.0033 -0.0777 0.0450 -0.0054 0.0008 0.0455 0.0036 0.0041 -0.0014 -0.0040 0.0014 -0.0029 -0.0002 0.0159 0.0090 373. (0.02357) BD*( 2) C 2 - C 4 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 -0.0002 -0.0002 0.0003 0.0001 0.6823 0.0276 0.0075 0.0033 0.7279 0.0294 0.0077 0.0036 -0.0008 0.0001 0.0000 -0.0001 -0.0031 -0.0001 -0.0180 0.0048 -0.0195 0.0053 -0.0468 -0.0007 -0.0001 0.0001 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) -0.0000 0.0002 0.0002 -0.0003 -0.0001 0.6823 0.0276 0.0075 0.0033 0.7279 0.0294 0.0077 0.0036 0.0008 -0.0001 -0.0000 0.0001 0.0031 0.0001 -0.0180 0.0048 -0.0195 0.0053 0.0468 0.0007 0.0001 -0.0001 374. (0.05079) BD*( 1) C 4 - C 5 ( 49.41%) 0.7029* C 4 s( 29.00%)p 2.44( 70.66%)d 0.01( 0.34%) 0.0000 0.5384 0.0079 -0.0042 0.0001 -0.2497 0.0340 -0.0006 0.0016 0.2348 -0.0311 0.0002 -0.0015 -0.7661 -0.0024 0.0126 0.0018 -0.0127 0.0059 0.0126 0.0042 -0.0123 -0.0037 0.0007 -0.0004 0.0532 -0.0014 ( 50.59%) -0.7113* C 5 s( 35.36%)p 1.82( 64.50%)d 0.00( 0.15%) -0.0000 0.5942 0.0207 0.0015 0.0016 0.1270 0.0227 -0.0056 0.0003 -0.1222 -0.0233 0.0054 -0.0004 0.7828 0.0067 -0.0047 -0.0031 -0.0017 0.0046 0.0163 -0.0001 -0.0145 -0.0005 -0.0005 0.0003 0.0311 -0.0017 375. (0.01067) BD*( 1) C 4 - H 19 ( 38.65%) 0.6217* C 4 s( 33.21%)p 2.01( 66.69%)d 0.00( 0.10%) -0.0003 0.5761 0.0116 0.0034 0.0002 -0.3749 -0.0014 -0.0020 0.0029 0.3505 0.0015 0.0019 -0.0027 0.6351 0.0013 0.0062 -0.0032 -0.0091 -0.0014 -0.0188 -0.0064 0.0176 0.0060 0.0007 0.0001 0.0141 0.0020 ( 61.35%) -0.7832* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0014 0.0008 0.0107 -0.0100 -0.0185 376. (0.07499) BD*( 1) C 5 - N 6 ( 64.62%) 0.8039* C 5 s( 29.93%)p 2.33( 69.89%)d 0.01( 0.18%) -0.0001 0.5471 0.0078 0.0008 -0.0008 0.4575 -0.0088 -0.0028 -0.0031 -0.4257 0.0090 0.0015 0.0029 -0.5547 0.0206 0.0008 0.0031 -0.0193 -0.0064 -0.0266 -0.0050 0.0243 0.0056 0.0008 0.0006 -0.0025 0.0019 ( 35.38%) -0.5948* N 6 s( 31.34%)p 2.18( 68.46%)d 0.01( 0.20%) -0.0002 0.5598 0.0005 -0.0021 -0.0001 -0.5168 0.0091 -0.0065 0.0008 0.4812 -0.0021 0.0042 -0.0009 0.4310 0.0087 -0.0044 -0.0005 -0.0267 0.0003 -0.0265 -0.0026 0.0231 0.0035 0.0010 0.0001 0.0048 -0.0040 377. (0.00812) BD*( 1) C 5 - O 18 ( 64.91%) 0.8057* C 5 s( 34.54%)p 1.89( 65.30%)d 0.00( 0.16%) -0.0000 0.5864 -0.0399 -0.0021 -0.0020 -0.5531 0.0425 0.0049 0.0003 0.5169 -0.0383 -0.0045 -0.0003 -0.2763 0.0157 0.0022 0.0012 -0.0293 -0.0050 0.0158 0.0038 -0.0153 -0.0032 0.0019 0.0003 -0.0123 -0.0042 ( 35.09%) -0.5923* O 18 s( 42.11%)p 1.36( 57.26%)d 0.02( 0.63%) 0.0000 0.6488 0.0047 -0.0093 -0.0002 0.5236 -0.0072 0.0023 -0.0008 -0.4913 0.0075 -0.0020 0.0006 0.2387 -0.0047 -0.0001 0.0000 -0.0614 -0.0031 0.0299 0.0015 -0.0282 -0.0014 0.0043 0.0002 -0.0287 -0.0010 378. (0.17448) BD*( 2) C 5 - O 18 ( 71.77%) 0.8472* C 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) -0.0000 0.0009 0.0032 0.0008 0.0007 0.6805 0.0277 0.0122 0.0109 0.7290 0.0324 0.0129 0.0129 0.0027 -0.0027 0.0015 -0.0021 -0.0038 0.0003 -0.0109 -0.0019 -0.0121 -0.0007 -0.0524 0.0004 -0.0004 0.0001 ( 28.23%) -0.5313* O 18 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 -0.0019 0.0003 0.0008 0.0000 0.6820 0.0001 0.0017 -0.0012 0.7280 0.0006 0.0008 -0.0018 0.0077 0.0004 0.0007 -0.0002 0.0050 -0.0000 0.0164 -0.0001 0.0166 0.0000 0.0653 0.0010 -0.0001 -0.0000 379. (0.03166) BD*( 1) N 6 - C 7 ( 35.62%) 0.5968* N 6 s( 37.15%)p 1.69( 62.74%)d 0.00( 0.11%) -0.0001 0.6094 0.0001 0.0079 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.7921 0.0028 0.0060 0.0014 -0.0031 0.0029 -0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0003 0.0328 0.0047 ( 64.38%) -0.8024* C 7 s( 25.60%)p 2.90( 74.25%)d 0.01( 0.15%) -0.0001 0.5058 -0.0099 -0.0023 -0.0008 -0.0014 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8614 -0.0226 -0.0028 -0.0033 -0.0021 0.0011 0.0000 -0.0000 0.0000 -0.0000 0.0010 0.0014 0.0370 0.0129 380. (0.02164) BD*( 1) C 7 - C 8 ( 48.70%) 0.6978* C 7 s( 37.10%)p 1.69( 62.78%)d 0.00( 0.11%) -0.0001 0.6091 0.0016 0.0006 0.0003 0.0080 0.0053 -0.0007 -0.0008 -0.7066 0.0153 -0.0025 0.0003 -0.3578 -0.0155 -0.0019 0.0033 -0.0014 0.0014 0.0026 -0.0011 0.0190 0.0060 -0.0256 0.0040 -0.0046 -0.0064 ( 51.30%) -0.7163* C 8 s( 34.67%)p 1.88( 65.09%)d 0.01( 0.23%) 0.0001 0.5888 0.0061 0.0010 0.0019 0.0055 0.0010 -0.0002 0.0002 0.6842 0.0015 -0.0114 0.0025 0.4261 -0.0327 -0.0031 -0.0016 -0.0001 0.0002 0.0009 -0.0004 0.0278 0.0069 -0.0383 0.0029 -0.0027 -0.0043 381. (0.36333) BD*( 2) C 7 - C 8 ( 47.90%) 0.6921* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 0.0052 -0.0010 0.0002 -0.0003 -0.9992 -0.0293 0.0004 -0.0053 -0.0045 0.0055 0.0033 -0.0063 -0.0046 0.0006 -0.0005 0.0007 0.0092 0.0035 0.0194 -0.0042 0.0015 -0.0004 0.0009 -0.0009 -0.0001 -0.0003 ( 52.10%) -0.7218* C 8 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) -0.0000 0.0076 -0.0040 0.0010 0.0006 -0.9991 -0.0213 -0.0075 -0.0045 0.0065 -0.0010 -0.0025 -0.0004 -0.0080 0.0004 0.0023 0.0013 -0.0314 0.0010 0.0051 -0.0029 0.0004 -0.0003 0.0006 -0.0008 -0.0022 0.0012 382. (0.02161) BD*( 1) C 7 - C 12 ( 48.70%) 0.6978* C 7 s( 37.10%)p 1.69( 62.79%)d 0.00( 0.11%) 0.0001 -0.6091 -0.0016 -0.0006 -0.0003 -0.0016 0.0050 -0.0007 -0.0009 -0.7067 0.0153 -0.0024 0.0002 0.3577 0.0155 0.0019 -0.0033 0.0016 -0.0013 0.0027 -0.0011 0.0190 0.0060 0.0256 -0.0040 0.0046 0.0063 ( 51.30%) -0.7163* C 12 s( 34.67%)p 1.88( 65.10%)d 0.01( 0.23%) -0.0001 -0.5888 -0.0061 -0.0010 -0.0019 0.0079 0.0011 -0.0001 0.0002 0.6842 0.0015 -0.0114 0.0025 -0.4261 0.0327 0.0031 0.0016 0.0001 -0.0001 0.0008 -0.0005 0.0278 0.0069 0.0383 -0.0029 0.0027 0.0043 383. (0.01282) BD*( 1) C 8 - C 9 ( 49.49%) 0.7035* C 8 s( 36.17%)p 1.76( 63.65%)d 0.01( 0.18%) 0.0001 -0.6012 -0.0171 0.0010 0.0006 -0.0107 0.0005 0.0001 -0.0001 0.0211 -0.0434 0.0054 -0.0009 0.7959 -0.0219 -0.0083 -0.0002 -0.0001 -0.0001 0.0009 0.0001 0.0080 -0.0019 0.0104 -0.0073 -0.0393 -0.0056 ( 50.51%) -0.7107* C 9 s( 35.45%)p 1.81( 64.35%)d 0.01( 0.20%) -0.0000 -0.5954 0.0098 -0.0002 -0.0009 -0.0012 -0.0003 0.0003 0.0001 0.0258 -0.0430 -0.0062 -0.0015 -0.8000 0.0258 -0.0129 -0.0015 0.0001 -0.0001 0.0003 -0.0001 -0.0056 0.0020 0.0098 -0.0079 -0.0422 -0.0034 384. (0.00990) BD*( 1) C 8 - H 17 ( 39.46%) 0.6282* C 8 s( 28.93%)p 2.45( 70.96%)d 0.00( 0.12%) -0.0003 0.5375 -0.0192 -0.0004 -0.0010 -0.0040 -0.0037 -0.0021 -0.0006 -0.7270 -0.0038 -0.0045 0.0020 0.4253 0.0074 -0.0019 -0.0035 0.0008 -0.0008 -0.0012 0.0007 -0.0260 -0.0064 -0.0199 -0.0028 0.0011 -0.0049 ( 60.54%) -0.7781* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0004 -0.0019 0.0196 -0.0126 385. (0.01398) BD*( 1) C 9 - C 10 ( 49.91%) 0.7064* C 9 s( 35.85%)p 1.78( 63.95%)d 0.01( 0.19%) -0.0000 -0.5986 0.0137 0.0009 0.0007 0.0015 -0.0001 -0.0000 -0.0000 -0.6771 0.0020 -0.0133 -0.0010 0.4223 -0.0505 0.0006 -0.0008 0.0005 -0.0001 -0.0003 0.0001 0.0241 0.0066 0.0358 -0.0038 0.0035 0.0038 ( 50.09%) -0.7078* C 10 s( 35.58%)p 1.80( 64.22%)d 0.01( 0.20%) -0.0000 -0.5964 0.0121 0.0003 -0.0002 -0.0066 0.0004 0.0000 0.0001 0.7049 -0.0457 -0.0076 -0.0001 -0.3774 -0.0233 0.0116 -0.0012 0.0005 -0.0000 -0.0003 -0.0001 0.0298 0.0048 0.0313 -0.0026 -0.0051 0.0068 386. (0.33158) BD*( 2) C 9 - C 10 ( 50.11%) 0.7079* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0022 -0.0009 -0.0002 -0.0002 0.9990 0.0337 -0.0150 0.0022 0.0043 0.0001 -0.0001 -0.0000 0.0002 -0.0004 -0.0003 -0.0000 0.0250 0.0020 0.0061 -0.0035 -0.0001 0.0003 -0.0007 0.0001 0.0003 -0.0002 ( 49.89%) -0.7063* C 10 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0001 0.0001 0.0000 0.0000 0.9988 0.0363 0.0142 0.0031 0.0095 0.0001 -0.0002 0.0000 0.0004 0.0002 0.0002 0.0001 -0.0074 -0.0038 0.0251 -0.0007 0.0002 0.0001 0.0000 0.0001 0.0000 0.0000 387. (0.01067) BD*( 1) C 9 - H 16 ( 40.16%) 0.6337* C 9 s( 28.50%)p 2.51( 71.39%)d 0.00( 0.11%) -0.0004 0.5334 0.0201 0.0004 -0.0002 0.0045 -0.0004 -0.0001 -0.0001 -0.7330 -0.0098 0.0025 0.0025 -0.4201 -0.0049 0.0029 0.0013 0.0001 -0.0002 -0.0002 0.0000 0.0259 0.0049 -0.0198 -0.0032 -0.0065 -0.0017 ( 59.84%) -0.7735* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0002 0.0007 -0.0002 0.0199 0.0110 388. (0.01397) BD*( 1) C 10 - C 11 ( 50.09%) 0.7078* C 10 s( 35.58%)p 1.80( 64.22%)d 0.01( 0.20%) 0.0000 0.5964 -0.0121 -0.0003 0.0002 -0.0068 0.0004 0.0000 0.0001 0.7049 -0.0457 -0.0076 -0.0001 0.3774 0.0233 -0.0116 0.0012 -0.0005 0.0000 -0.0003 -0.0001 0.0298 0.0048 -0.0313 0.0026 0.0051 -0.0068 ( 49.91%) -0.7064* C 11 s( 35.85%)p 1.78( 63.95%)d 0.01( 0.19%) 0.0000 0.5986 -0.0137 -0.0009 -0.0007 0.0020 -0.0001 -0.0001 -0.0000 -0.6771 0.0020 -0.0133 -0.0010 -0.4223 0.0505 -0.0006 0.0008 -0.0005 0.0001 -0.0003 0.0001 0.0241 0.0066 -0.0358 0.0038 -0.0035 -0.0038 389. (0.01090) BD*( 1) C 10 - H 15 ( 40.21%) 0.6341* C 10 s( 28.65%)p 2.49( 71.24%)d 0.00( 0.12%) -0.0004 0.5348 0.0206 0.0003 -0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.8439 -0.0111 -0.0038 0.0025 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0040 0.0005 0.0335 0.0057 ( 59.79%) -0.7732* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0001 0.0007 -0.0000 0.0000 0.0228 390. (0.01282) BD*( 1) C 11 - C 12 ( 50.51%) 0.7107* C 11 s( 35.45%)p 1.81( 64.35%)d 0.01( 0.20%) 0.0000 0.5954 -0.0098 0.0002 0.0009 -0.0013 -0.0003 0.0003 0.0001 0.0258 -0.0430 -0.0062 -0.0015 0.8000 -0.0258 0.0129 0.0015 -0.0001 0.0001 0.0003 -0.0001 -0.0056 0.0020 -0.0098 0.0079 0.0422 0.0034 ( 49.49%) -0.7035* C 12 s( 36.17%)p 1.76( 63.65%)d 0.01( 0.18%) -0.0001 0.6011 0.0171 -0.0010 -0.0006 -0.0112 0.0005 0.0001 -0.0001 0.0211 -0.0434 0.0054 -0.0009 -0.7959 0.0219 0.0083 0.0002 0.0001 0.0001 0.0009 0.0001 0.0080 -0.0019 -0.0104 0.0073 0.0393 0.0056 391. (0.32372) BD*( 2) C 11 - C 12 ( 49.73%) 0.7052* C 11 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 -0.0010 -0.0016 -0.0004 -0.0003 -0.9989 -0.0353 0.0144 -0.0035 -0.0033 -0.0016 0.0009 -0.0001 -0.0009 -0.0010 0.0004 0.0004 0.0178 -0.0022 -0.0208 -0.0016 0.0003 -0.0001 -0.0012 0.0004 0.0001 -0.0002 ( 50.27%) -0.7090* C 12 s( 0.01%)p99.99( 99.91%)d 7.80( 0.08%) 0.0001 -0.0095 0.0035 -0.0012 -0.0004 -0.9990 -0.0268 -0.0150 -0.0035 0.0078 -0.0002 -0.0017 -0.0003 0.0072 -0.0009 -0.0026 -0.0007 0.0214 -0.0032 0.0178 0.0050 0.0004 -0.0000 -0.0003 0.0004 0.0021 -0.0014 392. (0.01067) BD*( 1) C 11 - H 14 ( 40.16%) 0.6337* C 11 s( 28.50%)p 2.51( 71.39%)d 0.00( 0.11%) 0.0004 -0.5335 -0.0201 -0.0004 0.0002 0.0026 -0.0005 -0.0001 -0.0001 -0.7330 -0.0098 0.0025 0.0025 0.4201 0.0049 -0.0029 -0.0013 -0.0000 0.0002 -0.0003 0.0000 0.0259 0.0049 0.0198 0.0032 0.0065 0.0017 ( 59.84%) -0.7735* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0002 -0.0007 -0.0002 0.0199 -0.0110 393. (0.00990) BD*( 1) C 12 - H 13 ( 39.46%) 0.6282* C 12 s( 28.93%)p 2.45( 70.96%)d 0.00( 0.12%) 0.0003 -0.5375 0.0192 0.0004 0.0010 -0.0035 -0.0037 -0.0021 -0.0006 -0.7270 -0.0038 -0.0045 0.0020 -0.4254 -0.0074 0.0019 0.0035 -0.0008 0.0008 -0.0012 0.0007 -0.0260 -0.0064 0.0199 0.0028 -0.0011 0.0049 ( 60.54%) -0.7781* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0004 -0.0019 0.0196 0.0126 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 18.8 136.7 14.5 135.8 4.4 158.6 316.7 2.5 2. BD ( 1) C 1 - N 6 125.0 136.8 131.2 137.1 6.3 58.3 316.8 3.3 3. BD ( 1) C 1 - O 20 108.9 316.9 110.4 316.8 1.5 -- -- -- 4. BD ( 2) C 1 - O 20 108.9 316.9 90.0 227.1 89.8 90.5 46.8 90.2 6. BD ( 1) C 2 - C 4 90.0 136.8 87.2 136.8 2.8 87.2 316.8 2.8 7. BD ( 2) C 2 - C 4 90.0 136.8 90.0 46.8 90.0 90.0 226.8 90.0 8. BD ( 1) C 4 - C 5 161.2 136.7 158.6 136.7 2.5 14.5 315.8 4.4 10. BD ( 1) C 5 - N 6 125.0 316.8 131.2 317.1 6.3 58.3 136.8 3.3 11. BD ( 1) C 5 - O 18 108.9 136.9 110.4 136.8 1.5 -- -- -- 12. BD ( 2) C 5 - O 18 108.9 136.9 90.0 47.1 89.8 90.5 226.8 90.2 14. BD ( 1) C 7 - C 8 119.6 270.0 118.2 271.0 1.6 -- -- -- 15. BD ( 2) C 7 - C 8 119.6 270.0 90.2 180.1 89.8 90.2 179.9 90.0 16. BD ( 1) C 7 - C 12 119.6 90.0 118.2 90.2 1.4 -- -- -- 17. BD ( 1) C 8 - C 9 179.6 39.5 178.5 60.2 1.1 1.8 87.6 2.1 19. BD ( 1) C 9 - C 10 120.1 90.4 118.3 90.1 1.8 -- -- -- 20. BD ( 2) C 9 - C 10 120.1 90.4 90.0 180.2 89.9 89.9 0.5 90.1 22. BD ( 1) C 10 - C 11 59.9 90.4 -- -- -- 118.3 270.2 1.8 24. BD ( 1) C 11 - C 12 0.4 39.5 1.8 267.4 2.1 178.5 238.9 1.1 25. BD ( 2) C 11 - C 12 0.4 39.5 89.9 0.2 89.6 90.2 359.7 90.2 41. LP ( 1) N 6 -- -- 90.0 47.2 -- -- -- -- 42. LP ( 1) O 18 -- -- 108.0 136.6 -- -- -- -- 43. LP ( 2) O 18 -- -- 161.6 318.0 -- -- -- -- 44. LP ( 1) O 20 -- -- 108.0 316.6 -- -- -- -- 45. LP ( 2) O 20 -- -- 161.6 138.0 -- -- -- -- 370. BD*( 2) C 1 - O 20 108.9 316.9 90.0 227.1 89.8 90.5 46.8 90.2 378. BD*( 2) C 5 - O 18 108.9 136.9 90.0 47.1 89.8 90.5 226.8 90.2 381. BD*( 2) C 7 - C 8 119.6 270.0 90.2 180.1 89.8 90.2 179.9 90.0 386. BD*( 2) C 9 - C 10 120.1 90.4 90.0 180.2 89.9 89.9 0.5 90.1 391. BD*( 2) C 11 - C 12 0.4 39.5 89.9 0.2 89.6 90.2 359.7 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 / 95. RY*( 1) C 4 1.10 2.71 0.049 1. BD ( 1) C 1 - C 2 / 96. RY*( 2) C 4 1.71 2.08 0.053 1. BD ( 1) C 1 - C 2 /140. RY*( 2) N 6 1.02 2.07 0.041 1. BD ( 1) C 1 - C 2 /345. RY*( 1) O 20 1.71 2.00 0.052 1. BD ( 1) C 1 - C 2 /369. BD*( 1) C 1 - O 20 1.66 1.78 0.049 1. BD ( 1) C 1 - C 2 /372. BD*( 1) C 2 - C 4 1.78 1.76 0.050 1. BD ( 1) C 1 - C 2 /374. BD*( 1) C 4 - C 5 1.16 1.52 0.038 1. BD ( 1) C 1 - C 2 /375. BD*( 1) C 4 - H 19 5.89 1.54 0.085 1. BD ( 1) C 1 - C 2 /379. BD*( 1) N 6 - C 7 4.96 1.56 0.079 2. BD ( 1) C 1 - N 6 / 69. RY*( 2) C 2 1.19 2.23 0.046 2. BD ( 1) C 1 - N 6 /118. RY*( 2) C 5 0.79 2.95 0.043 2. BD ( 1) C 1 - N 6 /120. RY*( 4) C 5 0.60 3.55 0.041 2. BD ( 1) C 1 - N 6 /121. RY*( 5) C 5 0.69 2.55 0.038 2. BD ( 1) C 1 - N 6 /161. RY*( 1) C 7 1.94 2.52 0.063 2. BD ( 1) C 1 - N 6 /345. RY*( 1) O 20 0.67 2.15 0.034 2. BD ( 1) C 1 - N 6 /347. RY*( 3) O 20 0.55 2.66 0.034 2. BD ( 1) C 1 - N 6 /369. BD*( 1) C 1 - O 20 0.86 1.93 0.036 2. BD ( 1) C 1 - N 6 /371. BD*( 1) C 2 - H 3 1.44 1.69 0.044 2. BD ( 1) C 1 - N 6 /376. BD*( 1) C 5 - N 6 0.81 1.68 0.033 2. BD ( 1) C 1 - N 6 /377. BD*( 1) C 5 - O 18 3.86 1.93 0.077 2. BD ( 1) C 1 - N 6 /379. BD*( 1) N 6 - C 7 2.54 1.71 0.059 2. BD ( 1) C 1 - N 6 /381. BD*( 2) C 7 - C 8 0.80 1.22 0.031 2. BD ( 1) C 1 - N 6 /382. BD*( 1) C 7 - C 12 1.44 1.88 0.046 3. BD ( 1) C 1 - O 20 / 46. RY*( 1) C 1 1.61 2.80 0.060 3. BD ( 1) C 1 - O 20 /141. RY*( 3) N 6 0.67 2.63 0.037 3. BD ( 1) C 1 - O 20 /367. BD*( 1) C 1 - C 2 1.66 2.04 0.052 3. BD ( 1) C 1 - O 20 /368. BD*( 1) C 1 - N 6 0.84 2.05 0.038 3. BD ( 1) C 1 - O 20 /376. BD*( 1) C 5 - N 6 1.08 2.05 0.043 4. BD ( 2) C 1 - O 20 /139. RY*( 1) N 6 0.81 1.63 0.032 4. BD ( 2) C 1 - O 20 /373. BD*( 2) C 2 - C 4 4.78 0.73 0.053 5. BD ( 1) C 2 - H 3 / 46. RY*( 1) C 1 0.85 2.16 0.038 5. BD ( 1) C 2 - H 3 / 50. RY*( 5) C 1 0.89 2.27 0.040 5. BD ( 1) C 2 - H 3 / 54. RY*( 9) C 1 0.55 3.50 0.039 5. BD ( 1) C 2 - H 3 / 95. RY*( 1) C 4 2.30 2.58 0.069 5. BD ( 1) C 2 - H 3 / 97. RY*( 3) C 4 0.86 2.27 0.039 5. BD ( 1) C 2 - H 3 /368. BD*( 1) C 1 - N 6 2.13 1.40 0.050 5. BD ( 1) C 2 - H 3 /372. BD*( 1) C 2 - C 4 2.69 1.63 0.059 5. BD ( 1) C 2 - H 3 /374. BD*( 1) C 4 - C 5 2.74 1.39 0.056 6. BD ( 1) C 2 - C 4 / 47. RY*( 2) C 1 1.12 2.93 0.051 6. BD ( 1) C 2 - C 4 / 49. RY*( 4) C 1 0.66 3.53 0.043 6. BD ( 1) C 2 - C 4 /118. RY*( 2) C 5 1.12 2.93 0.051 6. BD ( 1) C 2 - C 4 /120. RY*( 4) C 5 0.66 3.53 0.043 6. BD ( 1) C 2 - C 4 /367. BD*( 1) C 1 - C 2 0.73 1.65 0.031 6. BD ( 1) C 2 - C 4 /369. BD*( 1) C 1 - O 20 3.99 1.91 0.078 6. BD ( 1) C 2 - C 4 /371. BD*( 1) C 2 - H 3 2.39 1.67 0.056 6. BD ( 1) C 2 - C 4 /374. BD*( 1) C 4 - C 5 0.73 1.65 0.031 6. BD ( 1) C 2 - C 4 /375. BD*( 1) C 4 - H 19 2.39 1.67 0.056 6. BD ( 1) C 2 - C 4 /377. BD*( 1) C 5 - O 18 3.99 1.91 0.078 7. BD ( 2) C 2 - C 4 / 51. RY*( 6) C 1 0.57 2.23 0.033 7. BD ( 2) C 2 - C 4 /122. RY*( 6) C 5 0.57 2.23 0.033 7. BD ( 2) C 2 - C 4 /370. BD*( 2) C 1 - O 20 24.52 0.59 0.109 7. BD ( 2) C 2 - C 4 /378. BD*( 2) C 5 - O 18 24.52 0.59 0.109 8. BD ( 1) C 4 - C 5 / 68. RY*( 1) C 2 1.10 2.71 0.049 8. BD ( 1) C 4 - C 5 / 69. RY*( 2) C 2 1.71 2.08 0.053 8. BD ( 1) C 4 - C 5 /140. RY*( 2) N 6 1.02 2.07 0.041 8. BD ( 1) C 4 - C 5 /318. RY*( 1) O 18 1.71 2.00 0.052 8. BD ( 1) C 4 - C 5 /367. BD*( 1) C 1 - C 2 1.16 1.52 0.038 8. BD ( 1) C 4 - C 5 /371. BD*( 1) C 2 - H 3 5.89 1.54 0.085 8. BD ( 1) C 4 - C 5 /372. BD*( 1) C 2 - C 4 1.78 1.76 0.050 8. BD ( 1) C 4 - C 5 /377. BD*( 1) C 5 - O 18 1.66 1.78 0.049 8. BD ( 1) C 4 - C 5 /379. BD*( 1) N 6 - C 7 4.96 1.56 0.079 9. BD ( 1) C 4 - H 19 / 68. RY*( 1) C 2 2.30 2.58 0.069 9. BD ( 1) C 4 - H 19 / 70. RY*( 3) C 2 0.86 2.27 0.039 9. BD ( 1) C 4 - H 19 /117. RY*( 1) C 5 0.85 2.16 0.038 9. BD ( 1) C 4 - H 19 /121. RY*( 5) C 5 0.89 2.27 0.040 9. BD ( 1) C 4 - H 19 /125. RY*( 9) C 5 0.55 3.50 0.039 9. BD ( 1) C 4 - H 19 /367. BD*( 1) C 1 - C 2 2.74 1.39 0.056 9. BD ( 1) C 4 - H 19 /372. BD*( 1) C 2 - C 4 2.69 1.63 0.059 9. BD ( 1) C 4 - H 19 /376. BD*( 1) C 5 - N 6 2.13 1.40 0.050 10. BD ( 1) C 5 - N 6 / 47. RY*( 2) C 1 0.79 2.95 0.043 10. BD ( 1) C 5 - N 6 / 49. RY*( 4) C 1 0.60 3.55 0.041 10. BD ( 1) C 5 - N 6 / 50. RY*( 5) C 1 0.69 2.55 0.038 10. BD ( 1) C 5 - N 6 / 96. RY*( 2) C 4 1.19 2.23 0.046 10. BD ( 1) C 5 - N 6 /161. RY*( 1) C 7 1.94 2.52 0.063 10. BD ( 1) C 5 - N 6 /318. RY*( 1) O 18 0.67 2.15 0.034 10. BD ( 1) C 5 - N 6 /320. RY*( 3) O 18 0.55 2.66 0.034 10. BD ( 1) C 5 - N 6 /368. BD*( 1) C 1 - N 6 0.81 1.68 0.033 10. BD ( 1) C 5 - N 6 /369. BD*( 1) C 1 - O 20 3.86 1.93 0.077 10. BD ( 1) C 5 - N 6 /375. BD*( 1) C 4 - H 19 1.44 1.69 0.044 10. BD ( 1) C 5 - N 6 /377. BD*( 1) C 5 - O 18 0.86 1.93 0.036 10. BD ( 1) C 5 - N 6 /379. BD*( 1) N 6 - C 7 2.55 1.71 0.059 10. BD ( 1) C 5 - N 6 /380. BD*( 1) C 7 - C 8 1.46 1.88 0.047 10. BD ( 1) C 5 - N 6 /381. BD*( 2) C 7 - C 8 0.78 1.22 0.030 11. BD ( 1) C 5 - O 18 /117. RY*( 1) C 5 1.61 2.80 0.060 11. BD ( 1) C 5 - O 18 /141. RY*( 3) N 6 0.67 2.63 0.037 11. BD ( 1) C 5 - O 18 /368. BD*( 1) C 1 - N 6 1.08 2.05 0.043 11. BD ( 1) C 5 - O 18 /374. BD*( 1) C 4 - C 5 1.66 2.04 0.052 11. BD ( 1) C 5 - O 18 /376. BD*( 1) C 5 - N 6 0.84 2.05 0.038 12. BD ( 2) C 5 - O 18 /139. RY*( 1) N 6 0.81 1.63 0.032 12. BD ( 2) C 5 - O 18 /373. BD*( 2) C 2 - C 4 4.78 0.73 0.053 13. BD ( 1) N 6 - C 7 / 46. RY*( 1) C 1 1.25 2.43 0.049 13. BD ( 1) N 6 - C 7 /117. RY*( 1) C 5 1.25 2.43 0.049 13. BD ( 1) N 6 - C 7 /183. RY*( 1) C 8 1.07 2.53 0.046 13. BD ( 1) N 6 - C 7 /271. RY*( 1) C 12 1.06 2.53 0.046 13. BD ( 1) N 6 - C 7 /367. BD*( 1) C 1 - C 2 1.19 1.66 0.040 13. BD ( 1) N 6 - C 7 /368. BD*( 1) C 1 - N 6 2.06 1.67 0.053 13. BD ( 1) N 6 - C 7 /374. BD*( 1) C 4 - C 5 1.19 1.66 0.040 13. BD ( 1) N 6 - C 7 /376. BD*( 1) C 5 - N 6 2.05 1.67 0.053 13. BD ( 1) N 6 - C 7 /380. BD*( 1) C 7 - C 8 1.44 1.87 0.046 13. BD ( 1) N 6 - C 7 /382. BD*( 1) C 7 - C 12 1.44 1.87 0.046 13. BD ( 1) N 6 - C 7 /383. BD*( 1) C 8 - C 9 1.44 1.88 0.046 13. BD ( 1) N 6 - C 7 /390. BD*( 1) C 11 - C 12 1.44 1.88 0.046 14. BD ( 1) C 7 - C 8 /139. RY*( 1) N 6 2.26 2.02 0.060 14. BD ( 1) C 7 - C 8 /205. RY*( 1) C 9 2.15 2.36 0.064 14. BD ( 1) C 7 - C 8 /206. RY*( 2) C 9 1.92 2.38 0.061 14. BD ( 1) C 7 - C 8 /271. RY*( 1) C 12 1.30 2.42 0.050 14. BD ( 1) C 7 - C 8 /272. RY*( 2) C 12 1.24 2.46 0.050 14. BD ( 1) C 7 - C 8 /376. BD*( 1) C 5 - N 6 2.63 1.57 0.058 14. BD ( 1) C 7 - C 8 /379. BD*( 1) N 6 - C 7 1.77 1.59 0.047 14. BD ( 1) C 7 - C 8 /382. BD*( 1) C 7 - C 12 6.14 1.76 0.093 14. BD ( 1) C 7 - C 8 /383. BD*( 1) C 8 - C 9 3.84 1.77 0.074 14. BD ( 1) C 7 - C 8 /384. BD*( 1) C 8 - H 17 1.40 1.61 0.043 14. BD ( 1) C 7 - C 8 /387. BD*( 1) C 9 - H 16 2.49 1.61 0.057 14. BD ( 1) C 7 - C 8 /393. BD*( 1) C 12 - H 13 2.33 1.61 0.055 15. BD ( 2) C 7 - C 8 /141. RY*( 3) N 6 0.54 1.54 0.028 15. BD ( 2) C 7 - C 8 /207. RY*( 3) C 9 1.71 0.91 0.039 15. BD ( 2) C 7 - C 8 /273. RY*( 3) C 12 2.46 1.07 0.050 15. BD ( 2) C 7 - C 8 /368. BD*( 1) C 1 - N 6 1.95 0.95 0.041 15. BD ( 2) C 7 - C 8 /376. BD*( 1) C 5 - N 6 2.33 0.95 0.045 15. BD ( 2) C 7 - C 8 /386. BD*( 2) C 9 - C 10 40.62 0.49 0.127 15. BD ( 2) C 7 - C 8 /391. BD*( 2) C 11 - C 12 41.26 0.50 0.128 16. BD ( 1) C 7 - C 12 /139. RY*( 1) N 6 2.27 2.02 0.061 16. BD ( 1) C 7 - C 12 /183. RY*( 1) C 8 1.30 2.42 0.050 16. BD ( 1) C 7 - C 12 /184. RY*( 2) C 8 1.23 2.46 0.049 16. BD ( 1) C 7 - C 12 /249. RY*( 1) C 11 2.15 2.36 0.064 16. BD ( 1) C 7 - C 12 /250. RY*( 2) C 11 1.92 2.38 0.061 16. BD ( 1) C 7 - C 12 /368. BD*( 1) C 1 - N 6 2.59 1.57 0.058 16. BD ( 1) C 7 - C 12 /379. BD*( 1) N 6 - C 7 1.77 1.59 0.047 16. BD ( 1) C 7 - C 12 /380. BD*( 1) C 7 - C 8 6.12 1.76 0.093 16. BD ( 1) C 7 - C 12 /384. BD*( 1) C 8 - H 17 2.33 1.61 0.055 16. BD ( 1) C 7 - C 12 /390. BD*( 1) C 11 - C 12 3.84 1.77 0.074 16. BD ( 1) C 7 - C 12 /392. BD*( 1) C 11 - H 14 2.49 1.61 0.057 16. BD ( 1) C 7 - C 12 /393. BD*( 1) C 12 - H 13 1.40 1.61 0.043 17. BD ( 1) C 8 - C 9 /161. RY*( 1) C 7 1.37 2.40 0.051 17. BD ( 1) C 8 - C 9 /162. RY*( 2) C 7 1.80 2.50 0.060 17. BD ( 1) C 8 - C 9 /163. RY*( 3) C 7 0.90 2.26 0.041 17. BD ( 1) C 8 - C 9 /227. RY*( 1) C 10 1.79 2.37 0.058 17. BD ( 1) C 8 - C 9 /228. RY*( 2) C 10 1.92 2.40 0.061 17. BD ( 1) C 8 - C 9 /379. BD*( 1) N 6 - C 7 4.97 1.59 0.079 17. BD ( 1) C 8 - C 9 /380. BD*( 1) C 7 - C 8 4.20 1.75 0.077 17. BD ( 1) C 8 - C 9 /384. BD*( 1) C 8 - H 17 1.63 1.61 0.046 17. BD ( 1) C 8 - C 9 /385. BD*( 1) C 9 - C 10 3.59 1.76 0.071 17. BD ( 1) C 8 - C 9 /387. BD*( 1) C 9 - H 16 1.23 1.60 0.040 17. BD ( 1) C 8 - C 9 /389. BD*( 1) C 10 - H 15 2.73 1.60 0.059 18. BD ( 1) C 8 - H 17 /162. RY*( 2) C 7 2.30 2.27 0.065 18. BD ( 1) C 8 - H 17 /164. RY*( 4) C 7 0.89 4.36 0.056 18. BD ( 1) C 8 - H 17 /204. RY*( 22) C 8 0.54 19.69 0.092 18. BD ( 1) C 8 - H 17 /205. RY*( 1) C 9 1.43 2.13 0.049 18. BD ( 1) C 8 - H 17 /379. BD*( 1) N 6 - C 7 1.19 1.36 0.036 18. BD ( 1) C 8 - H 17 /380. BD*( 1) C 7 - C 8 1.03 1.53 0.035 18. BD ( 1) C 8 - H 17 /382. BD*( 1) C 7 - C 12 5.22 1.53 0.080 18. BD ( 1) C 8 - H 17 /383. BD*( 1) C 8 - C 9 1.37 1.54 0.041 18. BD ( 1) C 8 - H 17 /385. BD*( 1) C 9 - C 10 4.17 1.54 0.072 18. BD ( 1) C 8 - H 17 /387. BD*( 1) C 9 - H 16 0.63 1.38 0.026 19. BD ( 1) C 9 - C 10 /183. RY*( 1) C 8 2.10 2.41 0.064 19. BD ( 1) C 9 - C 10 /184. RY*( 2) C 8 1.74 2.45 0.058 19. BD ( 1) C 9 - C 10 /249. RY*( 1) C 11 1.80 2.35 0.058 19. BD ( 1) C 9 - C 10 /250. RY*( 2) C 11 2.03 2.38 0.062 19. BD ( 1) C 9 - C 10 /383. BD*( 1) C 8 - C 9 3.56 1.76 0.071 19. BD ( 1) C 9 - C 10 /384. BD*( 1) C 8 - H 17 2.88 1.60 0.061 19. BD ( 1) C 9 - C 10 /387. BD*( 1) C 9 - H 16 1.38 1.60 0.042 19. BD ( 1) C 9 - C 10 /388. BD*( 1) C 10 - C 11 3.53 1.76 0.071 19. BD ( 1) C 9 - C 10 /389. BD*( 1) C 10 - H 15 1.33 1.60 0.041 19. BD ( 1) C 9 - C 10 /392. BD*( 1) C 11 - H 14 2.85 1.60 0.060 20. BD ( 2) C 9 - C 10 /185. RY*( 3) C 8 0.85 1.11 0.030 20. BD ( 2) C 9 - C 10 /187. RY*( 5) C 8 0.85 2.60 0.046 20. BD ( 2) C 9 - C 10 /251. RY*( 3) C 11 2.21 0.87 0.043 20. BD ( 2) C 9 - C 10 /381. BD*( 2) C 7 - C 8 43.47 0.48 0.129 20. BD ( 2) C 9 - C 10 /391. BD*( 2) C 11 - C 12 41.78 0.48 0.127 21. BD ( 1) C 9 - H 16 /183. RY*( 1) C 8 1.97 2.19 0.059 21. BD ( 1) C 9 - H 16 /227. RY*( 1) C 10 1.74 2.15 0.055 21. BD ( 1) C 9 - H 16 /230. RY*( 4) C 10 0.59 2.47 0.034 21. BD ( 1) C 9 - H 16 /380. BD*( 1) C 7 - C 8 4.36 1.53 0.073 21. BD ( 1) C 9 - H 16 /383. BD*( 1) C 8 - C 9 0.93 1.54 0.034 21. BD ( 1) C 9 - H 16 /384. BD*( 1) C 8 - H 17 0.60 1.38 0.026 21. BD ( 1) C 9 - H 16 /385. BD*( 1) C 9 - C 10 0.97 1.54 0.035 21. BD ( 1) C 9 - H 16 /388. BD*( 1) C 10 - C 11 4.32 1.54 0.073 21. BD ( 1) C 9 - H 16 /389. BD*( 1) C 10 - H 15 0.60 1.38 0.026 22. BD ( 1) C 10 - C 11 /205. RY*( 1) C 9 1.80 2.35 0.058 22. BD ( 1) C 10 - C 11 /206. RY*( 2) C 9 2.03 2.37 0.062 22. BD ( 1) C 10 - C 11 /271. RY*( 1) C 12 2.10 2.41 0.064 22. BD ( 1) C 10 - C 11 /272. RY*( 2) C 12 1.75 2.45 0.059 22. BD ( 1) C 10 - C 11 /385. BD*( 1) C 9 - C 10 3.53 1.76 0.071 22. BD ( 1) C 10 - C 11 /387. BD*( 1) C 9 - H 16 2.85 1.60 0.060 22. BD ( 1) C 10 - C 11 /389. BD*( 1) C 10 - H 15 1.33 1.60 0.041 22. BD ( 1) C 10 - C 11 /390. BD*( 1) C 11 - C 12 3.56 1.76 0.071 22. BD ( 1) C 10 - C 11 /392. BD*( 1) C 11 - H 14 1.38 1.60 0.042 22. BD ( 1) C 10 - C 11 /393. BD*( 1) C 12 - H 13 2.88 1.60 0.061 23. BD ( 1) C 10 - H 15 /205. RY*( 1) C 9 1.86 2.13 0.056 23. BD ( 1) C 10 - H 15 /208. RY*( 4) C 9 0.62 2.65 0.036 23. BD ( 1) C 10 - H 15 /249. RY*( 1) C 11 1.86 2.13 0.056 23. BD ( 1) C 10 - H 15 /252. RY*( 4) C 11 0.61 2.66 0.036 23. BD ( 1) C 10 - H 15 /383. BD*( 1) C 8 - C 9 4.36 1.54 0.073 23. BD ( 1) C 10 - H 15 /385. BD*( 1) C 9 - C 10 0.97 1.54 0.035 23. BD ( 1) C 10 - H 15 /387. BD*( 1) C 9 - H 16 0.59 1.38 0.026 23. BD ( 1) C 10 - H 15 /388. BD*( 1) C 10 - C 11 0.97 1.54 0.035 23. BD ( 1) C 10 - H 15 /390. BD*( 1) C 11 - C 12 4.36 1.54 0.073 23. BD ( 1) C 10 - H 15 /392. BD*( 1) C 11 - H 14 0.59 1.38 0.026 24. BD ( 1) C 11 - C 12 /161. RY*( 1) C 7 1.37 2.40 0.051 24. BD ( 1) C 11 - C 12 /162. RY*( 2) C 7 1.80 2.50 0.060 24. BD ( 1) C 11 - C 12 /163. RY*( 3) C 7 0.91 2.26 0.041 24. BD ( 1) C 11 - C 12 /227. RY*( 1) C 10 1.79 2.37 0.058 24. BD ( 1) C 11 - C 12 /228. RY*( 2) C 10 1.92 2.40 0.061 24. BD ( 1) C 11 - C 12 /379. BD*( 1) N 6 - C 7 4.97 1.59 0.079 24. BD ( 1) C 11 - C 12 /382. BD*( 1) C 7 - C 12 4.20 1.75 0.077 24. BD ( 1) C 11 - C 12 /388. BD*( 1) C 10 - C 11 3.59 1.76 0.071 24. BD ( 1) C 11 - C 12 /389. BD*( 1) C 10 - H 15 2.73 1.60 0.059 24. BD ( 1) C 11 - C 12 /392. BD*( 1) C 11 - H 14 1.23 1.60 0.040 24. BD ( 1) C 11 - C 12 /393. BD*( 1) C 12 - H 13 1.63 1.61 0.046 25. BD ( 2) C 11 - C 12 /229. RY*( 3) C 10 2.06 0.87 0.041 25. BD ( 2) C 11 - C 12 /381. BD*( 2) C 7 - C 8 43.70 0.48 0.130 25. BD ( 2) C 11 - C 12 /386. BD*( 2) C 9 - C 10 41.91 0.48 0.127 26. BD ( 1) C 11 - H 14 /227. RY*( 1) C 10 1.74 2.15 0.055 26. BD ( 1) C 11 - H 14 /230. RY*( 4) C 10 0.59 2.47 0.034 26. BD ( 1) C 11 - H 14 /271. RY*( 1) C 12 1.97 2.19 0.059 26. BD ( 1) C 11 - H 14 /382. BD*( 1) C 7 - C 12 4.36 1.53 0.073 26. BD ( 1) C 11 - H 14 /385. BD*( 1) C 9 - C 10 4.32 1.54 0.073 26. BD ( 1) C 11 - H 14 /388. BD*( 1) C 10 - C 11 0.97 1.54 0.035 26. BD ( 1) C 11 - H 14 /389. BD*( 1) C 10 - H 15 0.60 1.38 0.026 26. BD ( 1) C 11 - H 14 /390. BD*( 1) C 11 - C 12 0.93 1.54 0.034 26. BD ( 1) C 11 - H 14 /393. BD*( 1) C 12 - H 13 0.60 1.38 0.026 27. BD ( 1) C 12 - H 13 /162. RY*( 2) C 7 2.31 2.27 0.065 27. BD ( 1) C 12 - H 13 /164. RY*( 4) C 7 0.88 4.36 0.055 27. BD ( 1) C 12 - H 13 /249. RY*( 1) C 11 1.43 2.13 0.049 27. BD ( 1) C 12 - H 13 /292. RY*( 22) C 12 0.54 19.70 0.092 27. BD ( 1) C 12 - H 13 /379. BD*( 1) N 6 - C 7 1.19 1.36 0.036 27. BD ( 1) C 12 - H 13 /380. BD*( 1) C 7 - C 8 5.22 1.53 0.080 27. BD ( 1) C 12 - H 13 /382. BD*( 1) C 7 - C 12 1.03 1.53 0.035 27. BD ( 1) C 12 - H 13 /388. BD*( 1) C 10 - C 11 4.17 1.54 0.072 27. BD ( 1) C 12 - H 13 /390. BD*( 1) C 11 - C 12 1.37 1.54 0.041 27. BD ( 1) C 12 - H 13 /392. BD*( 1) C 11 - H 14 0.63 1.38 0.026 28. CR ( 1) C 1 / 69. RY*( 2) C 2 0.82 12.45 0.090 28. CR ( 1) C 1 /376. BD*( 1) C 5 - N 6 0.54 11.90 0.073 28. CR ( 1) C 1 /379. BD*( 1) N 6 - C 7 1.20 11.93 0.108 29. CR ( 1) C 2 / 47. RY*( 2) C 1 0.82 13.05 0.092 29. CR ( 1) C 2 / 50. RY*( 5) C 1 0.70 12.65 0.084 29. CR ( 1) C 2 / 90. RY*( 1) H 3 0.50 12.63 0.071 29. CR ( 1) C 2 / 96. RY*( 2) C 4 1.83 12.32 0.134 29. CR ( 1) C 2 /369. BD*( 1) C 1 - O 20 0.76 12.03 0.086 29. CR ( 1) C 2 /372. BD*( 1) C 2 - C 4 1.14 12.01 0.105 29. CR ( 1) C 2 /375. BD*( 1) C 4 - H 19 0.92 11.78 0.093 30. CR ( 1) C 4 / 69. RY*( 2) C 2 1.83 12.32 0.134 30. CR ( 1) C 4 /118. RY*( 2) C 5 0.82 13.05 0.092 30. CR ( 1) C 4 /121. RY*( 5) C 5 0.70 12.65 0.084 30. CR ( 1) C 4 /340. RY*( 1) H 19 0.50 12.63 0.071 30. CR ( 1) C 4 /371. BD*( 1) C 2 - H 3 0.92 11.78 0.093 30. CR ( 1) C 4 /372. BD*( 1) C 2 - C 4 1.14 12.01 0.105 30. CR ( 1) C 4 /377. BD*( 1) C 5 - O 18 0.76 12.03 0.086 31. CR ( 1) C 5 / 96. RY*( 2) C 4 0.82 12.45 0.090 31. CR ( 1) C 5 /368. BD*( 1) C 1 - N 6 0.54 11.90 0.073 31. CR ( 1) C 5 /379. BD*( 1) N 6 - C 7 1.20 11.93 0.108 32. CR ( 1) N 6 / 46. RY*( 1) C 1 0.57 16.83 0.088 32. CR ( 1) N 6 / 47. RY*( 2) C 1 1.68 17.35 0.153 32. CR ( 1) N 6 /117. RY*( 1) C 5 0.57 16.83 0.088 32. CR ( 1) N 6 /118. RY*( 2) C 5 1.68 17.35 0.153 32. CR ( 1) N 6 /162. RY*( 2) C 7 1.59 17.02 0.147 32. CR ( 1) N 6 /369. BD*( 1) C 1 - O 20 0.56 16.33 0.085 32. CR ( 1) N 6 /377. BD*( 1) C 5 - O 18 0.56 16.33 0.085 33. CR ( 1) C 7 /184. RY*( 2) C 8 1.34 12.66 0.116 33. CR ( 1) C 7 /272. RY*( 2) C 12 1.35 12.67 0.117 33. CR ( 1) C 7 /368. BD*( 1) C 1 - N 6 0.87 11.77 0.092 33. CR ( 1) C 7 /376. BD*( 1) C 5 - N 6 0.87 11.77 0.092 33. CR ( 1) C 7 /380. BD*( 1) C 7 - C 8 0.70 11.97 0.082 33. CR ( 1) C 7 /382. BD*( 1) C 7 - C 12 0.70 11.97 0.082 33. CR ( 1) C 7 /383. BD*( 1) C 8 - C 9 0.62 11.98 0.077 33. CR ( 1) C 7 /390. BD*( 1) C 11 - C 12 0.62 11.98 0.077 34. CR ( 1) C 8 /161. RY*( 1) C 7 1.31 12.56 0.115 34. CR ( 1) C 8 /162. RY*( 2) C 7 0.53 12.66 0.073 34. CR ( 1) C 8 /163. RY*( 3) C 7 0.61 12.42 0.077 34. CR ( 1) C 8 /206. RY*( 2) C 9 1.76 12.54 0.133 34. CR ( 1) C 8 /379. BD*( 1) N 6 - C 7 0.66 11.75 0.079 34. CR ( 1) C 8 /382. BD*( 1) C 7 - C 12 1.02 11.91 0.099 34. CR ( 1) C 8 /385. BD*( 1) C 9 - C 10 0.78 11.92 0.086 35. CR ( 1) C 9 /184. RY*( 2) C 8 1.57 12.61 0.126 35. CR ( 1) C 9 /228. RY*( 2) C 10 1.71 12.56 0.131 35. CR ( 1) C 9 /380. BD*( 1) C 7 - C 8 0.76 11.91 0.086 35. CR ( 1) C 9 /388. BD*( 1) C 10 - C 11 0.74 11.92 0.084 36. CR ( 1) C 10 /206. RY*( 2) C 9 1.65 12.54 0.129 36. CR ( 1) C 10 /250. RY*( 2) C 11 1.65 12.54 0.128 36. CR ( 1) C 10 /383. BD*( 1) C 8 - C 9 0.75 11.92 0.085 36. CR ( 1) C 10 /390. BD*( 1) C 11 - C 12 0.75 11.92 0.085 37. CR ( 1) C 11 /228. RY*( 2) C 10 1.71 12.56 0.131 37. CR ( 1) C 11 /272. RY*( 2) C 12 1.58 12.62 0.126 37. CR ( 1) C 11 /382. BD*( 1) C 7 - C 12 0.76 11.91 0.086 37. CR ( 1) C 11 /385. BD*( 1) C 9 - C 10 0.74 11.92 0.084 38. CR ( 1) C 12 /161. RY*( 1) C 7 1.31 12.56 0.115 38. CR ( 1) C 12 /162. RY*( 2) C 7 0.53 12.66 0.073 38. CR ( 1) C 12 /163. RY*( 3) C 7 0.61 12.42 0.077 38. CR ( 1) C 12 /250. RY*( 2) C 11 1.76 12.54 0.133 38. CR ( 1) C 12 /379. BD*( 1) N 6 - C 7 0.66 11.75 0.079 38. CR ( 1) C 12 /380. BD*( 1) C 7 - C 8 1.02 11.91 0.099 38. CR ( 1) C 12 /388. BD*( 1) C 10 - C 11 0.78 11.92 0.086 39. CR ( 1) O 18 /117. RY*( 1) C 5 6.71 21.68 0.342 39. CR ( 1) O 18 /374. BD*( 1) C 4 - C 5 0.90 20.92 0.124 39. CR ( 1) O 18 /376. BD*( 1) C 5 - N 6 0.53 20.93 0.096 40. CR ( 1) O 20 / 46. RY*( 1) C 1 6.71 21.68 0.342 40. CR ( 1) O 20 /367. BD*( 1) C 1 - C 2 0.90 20.92 0.124 40. CR ( 1) O 20 /368. BD*( 1) C 1 - N 6 0.53 20.93 0.096 41. LP ( 1) N 6 / 48. RY*( 3) C 1 1.71 2.35 0.061 41. LP ( 1) N 6 / 53. RY*( 8) C 1 0.58 2.13 0.034 41. LP ( 1) N 6 /119. RY*( 3) C 5 1.71 2.35 0.061 41. LP ( 1) N 6 /124. RY*( 8) C 5 0.58 2.13 0.034 41. LP ( 1) N 6 /163. RY*( 3) C 7 1.75 1.74 0.053 41. LP ( 1) N 6 /370. BD*( 2) C 1 - O 20 64.74 0.57 0.176 41. LP ( 1) N 6 /378. BD*( 2) C 5 - O 18 64.74 0.57 0.176 41. LP ( 1) N 6 /380. BD*( 1) C 7 - C 8 3.84 1.23 0.066 41. LP ( 1) N 6 /381. BD*( 2) C 7 - C 8 14.90 0.57 0.084 41. LP ( 1) N 6 /382. BD*( 1) C 7 - C 12 3.92 1.23 0.066 42. LP ( 1) O 18 /117. RY*( 1) C 5 21.51 2.36 0.201 42. LP ( 1) O 18 /135. RY*( 19) C 5 0.61 4.43 0.047 42. LP ( 1) O 18 /374. BD*( 1) C 4 - C 5 2.99 1.59 0.062 42. LP ( 1) O 18 /376. BD*( 1) C 5 - N 6 1.66 1.60 0.047 43. LP ( 2) O 18 /118. RY*( 2) C 5 1.31 2.36 0.051 43. LP ( 2) O 18 /120. RY*( 4) C 5 2.07 2.96 0.072 43. LP ( 2) O 18 /374. BD*( 1) C 4 - C 5 26.76 1.08 0.154 43. LP ( 2) O 18 /376. BD*( 1) C 5 - N 6 39.47 1.09 0.187 44. LP ( 1) O 20 / 46. RY*( 1) C 1 21.51 2.36 0.201 44. LP ( 1) O 20 / 64. RY*( 19) C 1 0.61 4.43 0.047 44. LP ( 1) O 20 /367. BD*( 1) C 1 - C 2 2.99 1.59 0.062 44. LP ( 1) O 20 /368. BD*( 1) C 1 - N 6 1.66 1.60 0.047 45. LP ( 2) O 20 / 47. RY*( 2) C 1 1.31 2.36 0.051 45. LP ( 2) O 20 / 49. RY*( 4) C 1 2.07 2.96 0.072 45. LP ( 2) O 20 /367. BD*( 1) C 1 - C 2 26.76 1.08 0.154 45. LP ( 2) O 20 /368. BD*( 1) C 1 - N 6 39.47 1.09 0.187 370. BD*( 2) C 1 - O 20 / 48. RY*( 3) C 1 1.45 1.78 0.152 370. BD*( 2) C 1 - O 20 /346. RY*( 2) O 20 1.63 0.53 0.088 370. BD*( 2) C 1 - O 20 /373. BD*( 2) C 2 - C 4 71.42 0.01 0.085 378. BD*( 2) C 5 - O 18 /119. RY*( 3) C 5 1.45 1.78 0.152 378. BD*( 2) C 5 - O 18 /319. RY*( 2) O 18 1.63 0.53 0.088 378. BD*( 2) C 5 - O 18 /373. BD*( 2) C 2 - C 4 71.42 0.01 0.085 381. BD*( 2) C 7 - C 8 /185. RY*( 3) C 8 4.16 0.64 0.108 381. BD*( 2) C 7 - C 8 /207. RY*( 3) C 9 0.59 0.42 0.033 381. BD*( 2) C 7 - C 8 /273. RY*( 3) C 12 0.77 0.59 0.044 381. BD*( 2) C 7 - C 8 /368. BD*( 1) C 1 - N 6 1.35 0.47 0.048 381. BD*( 2) C 7 - C 8 /376. BD*( 1) C 5 - N 6 1.12 0.47 0.043 386. BD*( 2) C 9 - C 10 /207. RY*( 3) C 9 5.47 0.41 0.104 386. BD*( 2) C 9 - C 10 /229. RY*( 3) C 10 5.50 0.39 0.101 386. BD*( 2) C 9 - C 10 /239. RY*( 13) C 10 1.06 0.33 0.041 386. BD*( 2) C 9 - C 10 /251. RY*( 3) C 11 0.62 0.39 0.034 391. BD*( 2) C 11 - C 12 /229. RY*( 3) C 10 0.60 0.38 0.034 391. BD*( 2) C 11 - C 12 /251. RY*( 3) C 11 5.16 0.39 0.099 391. BD*( 2) C 11 - C 12 /273. RY*( 3) C 12 2.43 0.58 0.083 391. BD*( 2) C 11 - C 12 /275. RY*( 5) C 12 0.63 2.21 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H7NO2) 1. BD ( 1) C 1 - C 2 1.97701 -0.89721 375(v),379(v),372(g),345(v) 96(v),369(g),374(v),95(v) 140(v) 2. BD ( 1) C 1 - N 6 1.98419 -1.04747 377(v),379(g),161(v),382(v) 371(v),69(v),381(v),369(g) 376(g),118(v),121(v),345(v) 120(v),347(v) 3. BD ( 1) C 1 - O 20 1.99541 -1.41539 367(g),46(g),376(v),368(g) 141(v) 4. BD ( 2) C 1 - O 20 1.98055 -0.54592 373(v),139(v) 5. BD ( 1) C 2 - H 3 1.98600 -0.76991 374(v),372(g),95(v),368(v) 50(v),97(v),46(v),54(v) 6. BD ( 1) C 2 - C 4 1.98415 -1.03066 369(v),377(v),371(g),375(g) 47(v),118(v),367(g),374(g) 49(v),120(v) 7. BD ( 2) C 2 - C 4 1.89845 -0.41517 370(v),378(v),51(v),122(v) 8. BD ( 1) C 4 - C 5 1.97701 -0.89721 371(v),379(v),372(g),318(v) 69(v),377(g),367(v),68(v) 140(v) 9. BD ( 1) C 4 - H 19 1.98600 -0.76991 367(v),372(g),68(v),376(v) 121(v),70(v),117(v),125(v) 10. BD ( 1) C 5 - N 6 1.98419 -1.04747 369(v),379(g),161(v),380(v) 375(v),96(v),381(v),377(g) 368(g),47(v),50(v),318(v) 49(v),320(v) 11. BD ( 1) C 5 - O 18 1.99541 -1.41539 374(g),117(g),368(v),376(g) 141(v) 12. BD ( 2) C 5 - O 18 1.98055 -0.54592 373(v),139(v) 13. BD ( 1) N 6 - C 7 1.98531 -1.03989 368(g),376(g),380(g),382(g) 383(v),390(v),117(v),46(v) 374(v),367(v),183(v),271(v) 14. BD ( 1) C 7 - C 8 1.97406 -0.93185 382(g),383(g),376(v),387(v) 393(v),139(v),205(v),206(v) 379(g),384(g),271(v),272(v) 15. BD ( 2) C 7 - C 8 1.66559 -0.32022 391(v),386(v),273(v),376(v) 368(v),207(v),141(v) 16. BD ( 1) C 7 - C 12 1.97389 -0.93179 380(g),390(g),368(v),392(v) 384(v),139(v),249(v),250(v) 379(g),393(g),183(v),184(v) 17. BD ( 1) C 8 - C 9 1.97829 -0.92462 379(v),380(g),385(g),389(v) 228(v),162(v),227(v),384(g) 161(v),387(g),163(v) 18. BD ( 1) C 8 - H 17 1.98065 -0.70270 382(v),385(v),162(v),205(v) 383(g),379(v),380(g),164(v) 387(v),204(g) 19. BD ( 1) C 9 - C 10 1.98053 -0.92351 383(g),388(g),384(v),392(v) 183(v),250(v),249(v),184(v) 387(g),389(g) 20. BD ( 2) C 9 - C 10 1.66041 -0.30765 381(v),391(v),251(v),187(v) 185(v) 21. BD ( 1) C 9 - H 16 1.98227 -0.70024 380(v),388(v),183(v),227(v) 385(g),383(g),389(v),384(v) 230(v) 22. BD ( 1) C 10 - C 11 1.98053 -0.92352 390(g),385(g),393(v),387(v) 271(v),206(v),205(v),272(v) 392(g),389(g) 23. BD ( 1) C 10 - H 15 1.98260 -0.70064 383(v),390(v),249(v),205(v) 385(g),388(g),208(v),252(v) 387(v),392(v) 24. BD ( 1) C 11 - C 12 1.97829 -0.92462 379(v),382(g),388(g),389(v) 228(v),162(v),227(v),393(g) 161(v),392(g),163(v) 25. BD ( 2) C 11 - C 12 1.65804 -0.30847 381(v),386(v),229(v) 26. BD ( 1) C 11 - H 14 1.98227 -0.70024 382(v),385(v),271(v),227(v) 388(g),390(g),389(v),393(v) 230(v) 27. BD ( 1) C 12 - H 13 1.98065 -0.70270 380(v),388(v),162(v),249(v) 390(g),379(v),382(g),164(v) 392(v),292(g) 28. CR ( 1) C 1 1.99941 -11.26460 379(v),69(v),376(v) 29. CR ( 1) C 2 1.99910 -11.14306 96(v),372(g),375(v),47(v) 369(v),50(v),90(v) 30. CR ( 1) C 4 1.99910 -11.14306 69(v),372(g),371(v),118(v) 377(v),121(v),340(v) 31. CR ( 1) C 5 1.99941 -11.26460 379(v),96(v),368(v) 32. CR ( 1) N 6 1.99920 -15.44458 47(v),118(v),162(v),46(v) 117(v),369(v),377(v) 33. CR ( 1) C 7 1.99902 -11.13786 272(v),184(v),368(v),376(v) 380(g),382(g),383(v),390(v) 34. CR ( 1) C 8 1.99913 -11.08430 206(v),161(v),382(v),385(v) 379(v),163(v),162(v) 35. CR ( 1) C 9 1.99923 -11.08556 228(v),184(v),380(v),388(v) 36. CR ( 1) C 10 1.99922 -11.08420 206(v),250(v),383(v),390(v) 37. CR ( 1) C 11 1.99923 -11.08556 228(v),272(v),382(v),385(v) 38. CR ( 1) C 12 1.99913 -11.08430 250(v),161(v),380(v),388(v) 379(v),163(v),162(v) 39. CR ( 1) O 18 1.99975 -20.29365 117(v),374(v),376(v) 40. CR ( 1) O 20 1.99975 -20.29365 46(v),367(v),368(v) 41. LP ( 1) N 6 1.72307 -0.40147 370(v),378(v),381(v),382(v) 380(v),163(v),48(v),119(v) 53(v),124(v) 42. LP ( 1) O 18 1.98030 -0.96776 117(v),374(v),376(v),135(v) 43. LP ( 2) O 18 1.89109 -0.45983 376(v),374(v),120(v),118(v) 44. LP ( 1) O 20 1.98030 -0.96776 46(v),367(v),368(v),64(v) 45. LP ( 2) O 20 1.89109 -0.45983 368(v),367(v),49(v),47(v) 46. RY*( 1) C 1 0.01546 1.38875 47. RY*( 2) C 1 0.00515 1.90407 48. RY*( 3) C 1 0.00408 1.95311 49. RY*( 4) C 1 0.00235 2.49905 50. RY*( 5) C 1 0.00155 1.50427 51. RY*( 6) C 1 0.00072 1.81133 52. RY*( 7) C 1 0.00053 2.40586 53. RY*( 8) C 1 0.00037 1.72396 54. RY*( 9) C 1 0.00026 2.72826 55. RY*( 10) C 1 0.00015 3.03137 56. RY*( 11) C 1 0.00009 2.34440 57. RY*( 12) C 1 0.00007 2.41113 58. RY*( 13) C 1 0.00004 1.80224 59. RY*( 14) C 1 0.00003 2.95415 60. RY*( 15) C 1 0.00003 6.50933 61. RY*( 16) C 1 0.00001 1.91070 62. RY*( 17) C 1 0.00001 2.75995 63. RY*( 18) C 1 0.00000 2.89571 64. RY*( 19) C 1 0.00001 3.46501 65. RY*( 20) C 1 0.00000 3.01666 66. RY*( 21) C 1 0.00001 3.83568 67. RY*( 22) C 1 0.00001 13.48229 68. RY*( 1) C 2 0.00362 1.80912 69. RY*( 2) C 2 0.00281 1.18172 70. RY*( 3) C 2 0.00067 1.49741 71. RY*( 4) C 2 0.00059 0.94000 72. RY*( 5) C 2 0.00048 0.76847 73. RY*( 6) C 2 0.00023 2.41282 74. RY*( 7) C 2 0.00016 2.36395 75. RY*( 8) C 2 0.00013 2.70905 76. RY*( 9) C 2 0.00004 1.50800 77. RY*( 10) C 2 0.00004 1.76874 78. RY*( 11) C 2 0.00003 1.53775 79. RY*( 12) C 2 0.00004 3.31758 80. RY*( 13) C 2 0.00003 2.02428 81. RY*( 14) C 2 0.00000 3.56552 82. RY*( 15) C 2 0.00000 20.87359 83. RY*( 16) C 2 0.00001 3.17648 84. RY*( 17) C 2 0.00000 1.44363 85. RY*( 18) C 2 0.00001 3.33537 86. RY*( 19) C 2 0.00000 2.80730 87. RY*( 20) C 2 0.00000 2.43198 88. RY*( 21) C 2 0.00000 2.87309 89. RY*( 22) C 2 0.00001 3.83656 90. RY*( 1) H 3 0.00053 1.49084 91. RY*( 2) H 3 0.00021 2.04242 92. RY*( 3) H 3 0.00020 2.18309 93. RY*( 4) H 3 0.00007 2.69264 94. RY*( 5) H 3 0.00003 2.89050 95. RY*( 1) C 4 0.00362 1.80912 96. RY*( 2) C 4 0.00281 1.18172 97. RY*( 3) C 4 0.00067 1.49741 98. RY*( 4) C 4 0.00059 0.94000 99. RY*( 5) C 4 0.00048 0.76847 100. RY*( 6) C 4 0.00023 2.41282 101. RY*( 7) C 4 0.00016 2.36395 102. RY*( 8) C 4 0.00013 2.70905 103. RY*( 9) C 4 0.00004 1.50800 104. RY*( 10) C 4 0.00004 1.76874 105. RY*( 11) C 4 0.00003 1.53775 106. RY*( 12) C 4 0.00004 3.31758 107. RY*( 13) C 4 0.00003 2.02428 108. RY*( 14) C 4 0.00000 3.56552 109. RY*( 15) C 4 0.00000 20.87359 110. RY*( 16) C 4 0.00001 3.17648 111. RY*( 17) C 4 0.00000 1.44363 112. RY*( 18) C 4 0.00001 3.33537 113. RY*( 19) C 4 0.00000 2.80730 114. RY*( 20) C 4 0.00000 2.43198 115. RY*( 21) C 4 0.00000 2.87309 116. RY*( 22) C 4 0.00001 3.83656 117. RY*( 1) C 5 0.01546 1.38875 118. RY*( 2) C 5 0.00515 1.90407 119. RY*( 3) C 5 0.00408 1.95311 120. RY*( 4) C 5 0.00235 2.49905 121. RY*( 5) C 5 0.00155 1.50427 122. RY*( 6) C 5 0.00072 1.81133 123. RY*( 7) C 5 0.00053 2.40586 124. RY*( 8) C 5 0.00037 1.72396 125. RY*( 9) C 5 0.00026 2.72826 126. RY*( 10) C 5 0.00015 3.03137 127. RY*( 11) C 5 0.00009 2.34440 128. RY*( 12) C 5 0.00007 2.41113 129. RY*( 13) C 5 0.00004 1.80224 130. RY*( 14) C 5 0.00003 2.95414 131. RY*( 15) C 5 0.00003 6.50933 132. RY*( 16) C 5 0.00001 1.91070 133. RY*( 17) C 5 0.00001 2.75995 134. RY*( 18) C 5 0.00000 2.89571 135. RY*( 19) C 5 0.00001 3.46501 136. RY*( 20) C 5 0.00000 3.01666 137. RY*( 21) C 5 0.00001 3.83568 138. RY*( 22) C 5 0.00001 13.48230 139. RY*( 1) N 6 0.00808 1.08501 140. RY*( 2) N 6 0.00369 1.16943 141. RY*( 3) N 6 0.00358 1.21802 142. RY*( 4) N 6 0.00183 1.17892 143. RY*( 5) N 6 0.00087 1.74298 144. RY*( 6) N 6 0.00085 2.23329 145. RY*( 7) N 6 0.00064 1.88248 146. RY*( 8) N 6 0.00040 2.03310 147. RY*( 9) N 6 0.00035 2.04645 148. RY*( 10) N 6 0.00023 1.94281 149. RY*( 11) N 6 0.00020 1.78584 150. RY*( 12) N 6 0.00013 3.14375 151. RY*( 13) N 6 0.00013 4.74522 152. RY*( 14) N 6 0.00009 3.71152 153. RY*( 15) N 6 0.00006 4.16257 154. RY*( 16) N 6 0.00003 4.78483 155. RY*( 17) N 6 0.00003 4.51541 156. RY*( 18) N 6 0.00003 5.02590 157. RY*( 19) N 6 0.00000 36.49844 158. RY*( 20) N 6 0.00001 3.28080 159. RY*( 21) N 6 0.00000 5.39787 160. RY*( 22) N 6 0.00000 4.39379 161. RY*( 1) C 7 0.00689 1.47486 162. RY*( 2) C 7 0.00669 1.57153 163. RY*( 3) C 7 0.00290 1.33679 164. RY*( 4) C 7 0.00104 3.65781 165. RY*( 5) C 7 0.00086 1.69400 166. RY*( 6) C 7 0.00075 2.35423 167. RY*( 7) C 7 0.00059 2.86838 168. RY*( 8) C 7 0.00052 2.47989 169. RY*( 9) C 7 0.00018 3.37422 170. RY*( 10) C 7 0.00015 2.39833 171. RY*( 11) C 7 0.00010 2.47206 172. RY*( 12) C 7 0.00008 3.69142 173. RY*( 13) C 7 0.00006 3.61626 174. RY*( 14) C 7 0.00004 1.77414 175. RY*( 15) C 7 0.00003 1.45046 176. RY*( 16) C 7 0.00002 2.95892 177. RY*( 17) C 7 0.00002 2.50113 178. RY*( 18) C 7 0.00003 3.08219 179. RY*( 19) C 7 0.00001 1.25736 180. RY*( 20) C 7 0.00000 3.52993 181. RY*( 21) C 7 0.00000 3.12473 182. RY*( 22) C 7 0.00000 19.14756 183. RY*( 1) C 8 0.00597 1.48835 184. RY*( 2) C 8 0.00246 1.52369 185. RY*( 3) C 8 0.00150 0.80523 186. RY*( 4) C 8 0.00074 2.19649 187. RY*( 5) C 8 0.00056 2.29285 188. RY*( 6) C 8 0.00041 2.23245 189. RY*( 7) C 8 0.00026 1.95026 190. RY*( 8) C 8 0.00014 2.19942 191. RY*( 9) C 8 0.00011 1.53021 192. RY*( 10) C 8 0.00007 2.12580 193. RY*( 11) C 8 0.00007 1.76314 194. RY*( 12) C 8 0.00003 2.29484 195. RY*( 13) C 8 0.00002 3.13143 196. RY*( 14) C 8 0.00003 3.63025 197. RY*( 15) C 8 0.00001 3.42584 198. RY*( 16) C 8 0.00001 2.39900 199. RY*( 17) C 8 0.00000 3.15846 200. RY*( 18) C 8 0.00001 3.15312 201. RY*( 19) C 8 0.00000 3.54685 202. RY*( 20) C 8 0.00000 3.96404 203. RY*( 21) C 8 0.00001 1.56880 204. RY*( 22) C 8 0.00000 18.98990 205. RY*( 1) C 9 0.00677 1.42708 206. RY*( 2) C 9 0.00255 1.45146 207. RY*( 3) C 9 0.00108 0.58550 208. RY*( 4) C 9 0.00062 1.95233 209. RY*( 5) C 9 0.00054 2.50494 210. RY*( 6) C 9 0.00050 2.69053 211. RY*( 7) C 9 0.00016 2.52351 212. RY*( 8) C 9 0.00010 2.11000 213. RY*( 9) C 9 0.00007 1.65757 214. RY*( 10) C 9 0.00005 1.88859 215. RY*( 11) C 9 0.00002 2.66766 216. RY*( 12) C 9 0.00002 2.91817 217. RY*( 13) C 9 0.00002 1.55489 218. RY*( 14) C 9 0.00000 2.89839 219. RY*( 15) C 9 0.00000 20.81673 220. RY*( 16) C 9 0.00000 2.34605 221. RY*( 17) C 9 0.00000 3.26424 222. RY*( 18) C 9 0.00000 3.20965 223. RY*( 19) C 9 0.00000 2.87507 224. RY*( 20) C 9 0.00000 3.71910 225. RY*( 21) C 9 0.00001 1.84811 226. RY*( 22) C 9 0.00000 1.55094 227. RY*( 1) C 10 0.00672 1.44593 228. RY*( 2) C 10 0.00260 1.47553 229. RY*( 3) C 10 0.00117 0.55954 230. RY*( 4) C 10 0.00072 1.77190 231. RY*( 5) C 10 0.00056 2.14637 232. RY*( 6) C 10 0.00045 3.03361 233. RY*( 7) C 10 0.00015 1.99539 234. RY*( 8) C 10 0.00009 1.88500 235. RY*( 9) C 10 0.00003 2.86978 236. RY*( 10) C 10 0.00003 2.75732 237. RY*( 11) C 10 0.00001 1.04796 238. RY*( 12) C 10 0.00001 3.74523 239. RY*( 13) C 10 0.00000 0.50503 240. RY*( 14) C 10 0.00001 2.23668 241. RY*( 15) C 10 0.00000 1.68346 242. RY*( 16) C 10 0.00000 3.12020 243. RY*( 17) C 10 0.00000 3.20918 244. RY*( 18) C 10 0.00001 3.23385 245. RY*( 19) C 10 0.00000 2.02249 246. RY*( 20) C 10 0.00000 3.44149 247. RY*( 21) C 10 0.00000 21.34343 248. RY*( 22) C 10 0.00001 2.89560 249. RY*( 1) C 11 0.00677 1.42705 250. RY*( 2) C 11 0.00255 1.45158 251. RY*( 3) C 11 0.00106 0.56411 252. RY*( 4) C 11 0.00062 1.95729 253. RY*( 5) C 11 0.00055 2.52247 254. RY*( 6) C 11 0.00050 2.69314 255. RY*( 7) C 11 0.00016 2.52352 256. RY*( 8) C 11 0.00010 2.10840 257. RY*( 9) C 11 0.00007 1.65702 258. RY*( 10) C 11 0.00005 1.88882 259. RY*( 11) C 11 0.00002 2.66748 260. RY*( 12) C 11 0.00002 2.91656 261. RY*( 13) C 11 0.00002 1.55683 262. RY*( 14) C 11 0.00000 2.90483 263. RY*( 15) C 11 0.00000 20.81733 264. RY*( 16) C 11 0.00000 2.36307 265. RY*( 17) C 11 0.00000 3.26347 266. RY*( 18) C 11 0.00000 3.21091 267. RY*( 19) C 11 0.00000 2.87706 268. RY*( 20) C 11 0.00000 3.71334 269. RY*( 21) C 11 0.00001 1.85388 270. RY*( 22) C 11 0.00000 1.52260 271. RY*( 1) C 12 0.00597 1.48827 272. RY*( 2) C 12 0.00246 1.52983 273. RY*( 3) C 12 0.00140 0.75428 274. RY*( 4) C 12 0.00074 2.18349 275. RY*( 5) C 12 0.00057 2.38757 276. RY*( 6) C 12 0.00041 2.24167 277. RY*( 7) C 12 0.00026 1.92387 278. RY*( 8) C 12 0.00014 2.19750 279. RY*( 9) C 12 0.00011 1.53506 280. RY*( 10) C 12 0.00007 2.18826 281. RY*( 11) C 12 0.00007 1.68904 282. RY*( 12) C 12 0.00003 2.46336 283. RY*( 13) C 12 0.00002 2.95390 284. RY*( 14) C 12 0.00003 3.62582 285. RY*( 15) C 12 0.00001 3.42102 286. RY*( 16) C 12 0.00001 2.39949 287. RY*( 17) C 12 0.00000 3.16503 288. RY*( 18) C 12 0.00000 3.53745 289. RY*( 19) C 12 0.00001 3.15507 290. RY*( 20) C 12 0.00000 3.96225 291. RY*( 21) C 12 0.00001 1.56911 292. RY*( 22) C 12 0.00000 18.99974 293. RY*( 1) H 13 0.00055 1.76679 294. RY*( 2) H 13 0.00018 2.15351 295. RY*( 3) H 13 0.00015 2.00526 296. RY*( 4) H 13 0.00006 3.06088 297. RY*( 5) H 13 0.00003 2.89950 298. RY*( 1) H 14 0.00044 1.27085 299. RY*( 2) H 14 0.00017 2.17745 300. RY*( 3) H 14 0.00014 2.45170 301. RY*( 4) H 14 0.00003 2.89800 302. RY*( 5) H 14 0.00004 2.85314 303. RY*( 1) H 15 0.00039 1.30473 304. RY*( 2) H 15 0.00017 2.17721 305. RY*( 3) H 15 0.00014 2.45722 306. RY*( 4) H 15 0.00004 2.80580 307. RY*( 5) H 15 0.00002 2.87727 308. RY*( 1) H 16 0.00044 1.27085 309. RY*( 2) H 16 0.00017 2.17745 310. RY*( 3) H 16 0.00014 2.45170 311. RY*( 4) H 16 0.00003 2.89800 312. RY*( 5) H 16 0.00004 2.85314 313. RY*( 1) H 17 0.00055 1.76679 314. RY*( 2) H 17 0.00018 2.15351 315. RY*( 3) H 17 0.00015 2.00526 316. RY*( 4) H 17 0.00006 3.06088 317. RY*( 5) H 17 0.00003 2.89950 318. RY*( 1) O 18 0.00318 1.10107 319. RY*( 2) O 18 0.00095 0.69850 320. RY*( 3) O 18 0.00073 1.61047 321. RY*( 4) O 18 0.00023 1.67989 322. RY*( 5) O 18 0.00010 1.98384 323. RY*( 6) O 18 0.00007 2.05319 324. RY*( 7) O 18 0.00004 1.33097 325. RY*( 8) O 18 0.00004 2.70459 326. RY*( 9) O 18 0.00004 1.97752 327. RY*( 10) O 18 0.00004 3.56969 328. RY*( 11) O 18 0.00002 3.22844 329. RY*( 12) O 18 0.00000 5.46465 330. RY*( 13) O 18 0.00000 3.96333 331. RY*( 14) O 18 0.00000 6.79460 332. RY*( 15) O 18 0.00000 4.79884 333. RY*( 16) O 18 0.00001 2.01226 334. RY*( 17) O 18 0.00000 50.93150 335. RY*( 18) O 18 0.00000 7.36040 336. RY*( 19) O 18 0.00000 2.08977 337. RY*( 20) O 18 0.00000 7.33701 338. RY*( 21) O 18 0.00000 7.30736 339. RY*( 22) O 18 0.00000 7.31469 340. RY*( 1) H 19 0.00053 1.49084 341. RY*( 2) H 19 0.00021 2.04242 342. RY*( 3) H 19 0.00020 2.18309 343. RY*( 4) H 19 0.00007 2.69264 344. RY*( 5) H 19 0.00003 2.89050 345. RY*( 1) O 20 0.00318 1.10107 346. RY*( 2) O 20 0.00095 0.69850 347. RY*( 3) O 20 0.00073 1.61047 348. RY*( 4) O 20 0.00023 1.67989 349. RY*( 5) O 20 0.00010 1.98384 350. RY*( 6) O 20 0.00007 2.05319 351. RY*( 7) O 20 0.00004 1.33097 352. RY*( 8) O 20 0.00004 2.70459 353. RY*( 9) O 20 0.00004 1.97752 354. RY*( 10) O 20 0.00004 3.56969 355. RY*( 11) O 20 0.00002 3.22844 356. RY*( 12) O 20 0.00000 5.46465 357. RY*( 13) O 20 0.00000 3.96333 358. RY*( 14) O 20 0.00000 6.79460 359. RY*( 15) O 20 0.00000 4.79884 360. RY*( 16) O 20 0.00001 2.01226 361. RY*( 17) O 20 0.00000 50.93150 362. RY*( 18) O 20 0.00000 7.36040 363. RY*( 19) O 20 0.00000 2.08977 364. RY*( 20) O 20 0.00000 7.33701 365. RY*( 21) O 20 0.00000 7.30736 366. RY*( 22) O 20 0.00000 7.31469 367. BD*( 1) C 1 - C 2 0.05079 0.62282 368. BD*( 1) C 1 - N 6 0.07499 0.63350 369. BD*( 1) C 1 - O 20 0.00812 0.88334 370. BD*( 2) C 1 - O 20 0.17448 0.17102 378(r),373(v),381(r),346(g) 48(g) 371. BD*( 1) C 2 - H 3 0.01067 0.63815 372. BD*( 1) C 2 - C 4 0.00892 0.86426 373. BD*( 2) C 2 - C 4 0.02357 0.18371 374. BD*( 1) C 4 - C 5 0.05079 0.62282 375. BD*( 1) C 4 - H 19 0.01067 0.63815 376. BD*( 1) C 5 - N 6 0.07499 0.63350 377. BD*( 1) C 5 - O 18 0.00812 0.88334 378. BD*( 2) C 5 - O 18 0.17448 0.17102 370(r),373(v),319(g),381(r) 119(g) 379. BD*( 1) N 6 - C 7 0.03166 0.66127 380. BD*( 1) C 7 - C 8 0.02164 0.82911 381. BD*( 2) C 7 - C 8 0.36333 0.16841 386(v),391(v),185(g),370(r) 378(r),368(v),376(v),273(v) 207(v) 382. BD*( 1) C 7 - C 12 0.02161 0.82914 383. BD*( 1) C 8 - C 9 0.01282 0.83885 384. BD*( 1) C 8 - H 17 0.00990 0.68049 385. BD*( 1) C 9 - C 10 0.01398 0.83881 386. BD*( 2) C 9 - C 10 0.33158 0.17410 391(v),381(v),229(g),207(g) 239(g),251(v) 387. BD*( 1) C 9 - H 16 0.01067 0.67842 388. BD*( 1) C 10 - C 11 0.01397 0.83881 389. BD*( 1) C 10 - H 15 0.01090 0.68004 390. BD*( 1) C 11 - C 12 0.01282 0.83885 391. BD*( 2) C 11 - C 12 0.32372 0.17619 386(v),381(v),251(g),273(g) 275(g),229(v) 392. BD*( 1) C 11 - H 14 0.01067 0.67842 393. BD*( 1) C 12 - H 13 0.00990 0.68049 ------------------------------- Total Lewis 87.92880 ( 97.6987%) Valence non-Lewis 1.86976 ( 2.0775%) Rydberg non-Lewis 0.20144 ( 0.2238%) ------------------------------- Total unit 1 90.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RMP2-FC\6-311+G(2d,p)\C10H7N1O2\BESSELMAN\08-A pr-2024\0\\#N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\C10H7O2N N-phenylmaleimide C2 (MP2)\\0,1\C\C,1,1.497016923\ H,2,1.081734284,1,121.8737639\C,2,1.338776,1,108.8169331,3,179.9266311 ,0\C,4,1.497016923,2,108.8169331,1,-0.0773105,0\N,1,1.40581656,2,106.1 356245,3,-179.8630166,0\C,6,1.418566,1,124.9525854,2,179.977872,0\C,7, 1.396385596,6,119.5868675,1,46.79427478,0\C,8,1.393809028,7,119.310018 5,6,-179.6158335,0\C,9,1.395874043,8,120.375738,7,-0.77213951,0\C,10,1 .395874043,9,119.7954282,8,0.39044045,0\C,7,1.396385596,6,119.5868675, 1,-133.2057252,0\H,12,1.083994435,7,119.877154,6,-0.0961903,0\H,11,1.0 85226777,12,119.467307,7,179.6237539,0\H,10,1.085144,9,120.1022859,8,- 179.6095596,0\H,9,1.085226777,8,119.467307,7,179.6237539,0\H,8,1.08399 4435,7,119.877154,6,-0.0961903,0\O,5,1.213078807,4,127.7116419,2,179.9 475783,0\H,4,1.081734284,2,129.3092542,1,179.8421637,0\O,1,1.213078807 ,2,127.7116419,3,0.02094719,0\\Version=ES64L-G16RevC.01\State=1-A\HF=- 587.1038706\MP2=-589.1186414\RMSD=6.073e-09\PG=C02 [C2(H1C1C1N1),X(C8H 6O2)]\\@ The archive entry for this job was punched. THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 6 minutes 28.4 seconds. Elapsed time: 0 days 0 hours 6 minutes 31.8 seconds. File lengths (MBytes): RWF= 9161 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 07:34:03 2024.