Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122266/Gau-1318836.inp" -scrdir="/scratch/webmo-1704971/122266/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1318837. 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 9-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------- C10H9O2N N-Phenylsuccinimide C2 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 C 3 B14 4 A13 5 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 O 15 B18 16 A17 1 D16 0 O 2 B19 3 A18 4 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.52007 B2 1.4054 B3 1.43148 B4 1.39199 B5 1.38942 B6 1.39086 B7 1.39086 B8 1.39199 B9 1.08109 B10 1.08318 B11 1.08329 B12 1.08318 B13 1.08109 B14 1.4054 B15 1.52955 B16 1.09088 B17 1.09082 B18 1.20419 B19 1.20419 B20 1.09082 B21 1.09088 A1 108.15818 A2 123.62767 A3 119.76394 A4 119.55094 A5 120.32094 A6 119.7829 A7 120.47212 A8 119.97497 A9 119.49027 A10 120.10855 A11 120.18876 A12 120.46917 A13 123.62767 A14 105.46881 A15 113.65474 A16 113.64388 A17 126.69164 A18 125.15017 A19 108.47979 A20 108.33136 D1 179.87755 D2 -130.10392 D3 -179.83734 D4 -0.32673 D5 0.16462 D6 0.16266 D7 179.35997 D8 179.73733 D9 -179.83538 D10 -179.89988 D11 -179.52 D12 49.89608 D13 0.31032 D14 118.15186 D15 -119.06648 D16 -179.71366 D17 -0.09893 D18 122.39927 D19 -121.71206 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 1.520070 3 7 0 1.335408 0.000000 1.958050 4 6 0 1.717221 0.002547 3.337668 5 6 0 2.652345 0.927099 3.794163 6 6 0 3.022255 0.923413 5.133428 7 6 0 2.458221 0.007491 6.015155 8 6 0 1.521993 -0.910913 5.552016 9 6 0 1.150724 -0.919544 4.213150 10 1 0 0.417530 -1.627259 3.852135 11 1 0 1.077370 -1.626091 6.233279 12 1 0 2.747163 0.009419 7.059197 13 1 0 3.753190 1.640500 5.486708 14 1 0 3.094937 1.632874 3.105136 15 6 0 2.255630 -0.002770 0.895824 16 6 0 1.474124 -0.007984 -0.407953 17 1 0 1.765438 -0.890587 -0.979054 18 1 0 1.770998 0.863825 -0.992509 19 8 0 3.453754 -0.001623 1.016521 20 8 0 -0.965594 0.000404 2.239582 21 1 0 -0.554341 -0.873527 -0.345758 22 1 0 -0.544320 0.880915 -0.343093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520070 0.000000 3 N 2.370079 1.405397 0.000000 4 C 3.753516 2.500503 1.431480 0.000000 5 C 4.721241 3.614684 2.442365 1.391991 0.000000 6 C 6.028167 4.800320 3.712300 2.403302 1.389417 7 C 6.498076 5.123348 4.209616 2.778136 2.411673 8 C 5.828474 4.404863 3.712300 2.403302 2.783169 9 C 4.463223 3.069594 2.442365 1.391991 2.416714 10 H 4.202528 2.874165 2.660456 2.147123 3.394480 11 H 6.531360 5.100906 4.581303 3.383258 3.866343 12 H 7.574909 6.182954 5.292905 3.861425 3.392871 13 H 6.847017 5.701920 4.581303 3.383258 2.141381 14 H 4.678331 3.841529 2.660456 2.147123 1.081094 15 C 2.427009 2.340418 1.405397 2.500503 3.069594 16 C 1.529552 2.427009 2.370079 3.753516 4.463223 17 H 2.206459 3.186775 3.099137 4.408413 5.184031 18 H 2.206287 3.193068 3.105113 4.415329 4.867546 19 O 3.600241 3.490269 2.318161 2.898843 3.036457 20 O 2.438873 1.204189 2.318161 2.898843 4.045363 21 H 1.090822 2.133461 3.105113 4.415329 5.537511 22 H 1.090875 2.131589 3.099137 4.408413 5.228545 6 7 8 9 10 6 C 0.000000 7 C 1.390858 0.000000 8 C 2.406398 1.390858 0.000000 9 C 2.783169 2.411673 1.389417 0.000000 10 H 3.864224 3.393447 2.150020 1.081094 0.000000 11 H 3.390017 2.150098 1.083184 2.141381 2.470878 12 H 2.149336 1.083289 2.149336 3.392871 4.288490 13 H 1.083184 2.150098 3.390017 3.866343 4.947394 14 H 2.150020 3.393447 3.864224 3.394480 4.284271 15 C 4.404863 5.123348 4.800320 3.614684 3.841529 16 C 5.828474 6.498076 6.028167 4.721241 4.678331 17 H 6.498663 7.085580 6.535637 5.228545 5.069509 18 H 6.252704 7.093161 6.785463 5.537511 5.613194 19 O 4.241557 5.096813 5.012906 4.045363 4.461171 20 O 5.012906 5.096813 4.241557 3.036457 2.676311 21 H 6.785463 7.093161 6.252704 4.867546 4.374351 22 H 6.535637 7.085580 6.498663 5.184031 4.981569 11 12 13 14 15 11 H 0.000000 12 H 2.478960 0.000000 13 H 4.288123 2.478960 0.000000 14 H 4.947394 4.288490 2.470878 0.000000 15 C 5.701920 6.182954 5.100906 2.874165 0.000000 16 C 6.847017 7.574909 6.531360 4.202528 1.520070 17 H 7.282317 8.147838 7.222439 4.981569 2.131589 18 H 7.674165 8.155543 6.820012 4.374351 2.133461 19 O 5.958243 6.083858 4.771666 2.676311 1.204189 20 O 4.771666 6.083858 5.958243 4.461171 3.490269 21 H 6.820012 8.155543 7.674165 5.613194 3.193068 22 H 7.222439 8.147838 7.282317 5.069509 3.186775 16 17 18 19 20 16 C 0.000000 17 H 1.090875 0.000000 18 H 1.090822 1.754472 0.000000 19 O 2.438873 2.760975 2.759868 0.000000 20 O 3.600241 4.314165 4.322134 4.585468 0.000000 21 H 2.206287 2.404731 2.973866 4.322134 2.759868 22 H 2.206459 2.979538 2.404731 4.314165 2.760975 21 22 21 H 0.000000 22 H 1.754472 0.000000 Stoichiometry C10H9NO2 Framework group C2[C2(HCCN),X(C8H8O2)] Deg. of freedom 29 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 -0.585543 0.491957 2.953956 2 6 0 -0.892913 0.756370 1.488957 3 7 0 0.000000 0.000000 0.710657 4 6 0 -0.000000 -0.000000 -0.720823 5 6 0 -0.003446 -1.208352 -1.411846 6 6 0 0.000000 -1.203199 -2.801249 7 6 0 -0.000000 -0.000000 -3.498959 8 6 0 -0.000000 1.203199 -2.801249 9 6 0 0.003446 1.208352 -1.411846 10 1 0 -0.004352 2.142131 -0.867089 11 1 0 -0.001636 2.144061 -3.337965 12 1 0 -0.000000 -0.000000 -4.582248 13 1 0 0.001636 -2.144061 -3.337965 14 1 0 0.004352 -2.142131 -0.867089 15 6 0 0.892913 -0.756370 1.488957 16 6 0 0.585543 -0.491957 2.953956 17 1 0 1.486400 -0.100136 3.428236 18 1 0 0.357653 -1.443279 3.436599 19 8 0 1.748342 -1.483216 1.053060 20 8 0 -1.748342 1.483216 1.053060 21 1 0 -0.357653 1.443279 3.436599 22 1 0 -1.486400 0.100136 3.428236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6182792 0.6068812 0.4795869 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.6293480000D+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 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 16 0 S 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 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 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 **** 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 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted cartesian basis functions of B symmetry. There are 208 symmetry adapted basis functions of A symmetry. There are 197 symmetry adapted basis functions of B symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9399461808 Hartrees. NAtoms= 22 NActive= 22 NUniq= 13 SFac= 2.86D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.52D-06 NBF= 208 197 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 208 197 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (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(RB3LYP) = -591.893612678 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12366 -19.12365 -14.38483 -10.30284 -10.30283 Alpha occ. eigenvalues -- -10.22910 -10.20650 -10.20626 -10.18616 -10.18614 Alpha occ. eigenvalues -- -10.18381 -10.18364 -10.18269 -1.08613 -1.06739 Alpha occ. eigenvalues -- -0.97691 -0.87476 -0.82766 -0.76303 -0.75512 Alpha occ. eigenvalues -- -0.70929 -0.64854 -0.64391 -0.61317 -0.57489 Alpha occ. eigenvalues -- -0.52068 -0.51767 -0.49792 -0.48086 -0.46879 Alpha occ. eigenvalues -- -0.46747 -0.44570 -0.43888 -0.43582 -0.43101 Alpha occ. eigenvalues -- -0.42402 -0.42342 -0.38273 -0.37691 -0.36467 Alpha occ. eigenvalues -- -0.36319 -0.31328 -0.30202 -0.27585 -0.26610 Alpha occ. eigenvalues -- -0.25690 Alpha virt. eigenvalues -- -0.03554 -0.03490 -0.02360 -0.00613 0.00552 Alpha virt. eigenvalues -- 0.00776 0.02044 0.02550 0.02746 0.03521 Alpha virt. eigenvalues -- 0.04301 0.05362 0.05667 0.05753 0.06617 Alpha virt. eigenvalues -- 0.07211 0.08199 0.08396 0.09115 0.09646 Alpha virt. eigenvalues -- 0.10704 0.10918 0.11936 0.12465 0.12605 Alpha virt. eigenvalues -- 0.13030 0.13468 0.14124 0.14901 0.15655 Alpha virt. eigenvalues -- 0.15811 0.15847 0.16180 0.16985 0.17635 Alpha virt. eigenvalues -- 0.17667 0.18358 0.18549 0.18934 0.19997 Alpha virt. eigenvalues -- 0.20463 0.20569 0.21227 0.21384 0.22253 Alpha virt. eigenvalues -- 0.22493 0.23008 0.23182 0.23836 0.23870 Alpha virt. eigenvalues -- 0.24797 0.24915 0.25025 0.25444 0.25461 Alpha virt. eigenvalues -- 0.25997 0.27065 0.27970 0.28300 0.28413 Alpha virt. eigenvalues -- 0.30552 0.30802 0.31361 0.31556 0.31837 Alpha virt. eigenvalues -- 0.33327 0.33581 0.34150 0.34798 0.34940 Alpha virt. eigenvalues -- 0.35925 0.37096 0.37523 0.37868 0.39442 Alpha virt. eigenvalues -- 0.42243 0.43876 0.44313 0.44593 0.47908 Alpha virt. eigenvalues -- 0.48694 0.48736 0.50426 0.50770 0.51519 Alpha virt. eigenvalues -- 0.52068 0.52236 0.53659 0.54059 0.54972 Alpha virt. eigenvalues -- 0.55105 0.56339 0.56646 0.57840 0.58667 Alpha virt. eigenvalues -- 0.60699 0.61129 0.61162 0.62606 0.62675 Alpha virt. eigenvalues -- 0.63062 0.64125 0.64616 0.65294 0.65353 Alpha virt. eigenvalues -- 0.66609 0.68010 0.68772 0.69101 0.69578 Alpha virt. eigenvalues -- 0.70925 0.71530 0.72790 0.74480 0.74699 Alpha virt. eigenvalues -- 0.75696 0.76886 0.77908 0.78702 0.79010 Alpha virt. eigenvalues -- 0.80242 0.80330 0.80864 0.82817 0.82852 Alpha virt. eigenvalues -- 0.84195 0.84946 0.85093 0.85863 0.86350 Alpha virt. eigenvalues -- 0.88105 0.89439 0.89558 0.92693 0.94155 Alpha virt. eigenvalues -- 0.97185 0.99600 1.00654 1.01878 1.03510 Alpha virt. eigenvalues -- 1.06858 1.07076 1.07588 1.09562 1.09907 Alpha virt. eigenvalues -- 1.10726 1.13046 1.13818 1.15100 1.15761 Alpha virt. eigenvalues -- 1.16608 1.17800 1.18950 1.19428 1.19821 Alpha virt. eigenvalues -- 1.21501 1.23985 1.24101 1.25312 1.25705 Alpha virt. eigenvalues -- 1.26273 1.29472 1.29605 1.30149 1.31125 Alpha virt. eigenvalues -- 1.32118 1.33356 1.33915 1.34309 1.34814 Alpha virt. eigenvalues -- 1.38170 1.38296 1.41599 1.44567 1.44799 Alpha virt. eigenvalues -- 1.48319 1.48634 1.49092 1.51002 1.52625 Alpha virt. eigenvalues -- 1.54748 1.56646 1.56845 1.58485 1.61682 Alpha virt. eigenvalues -- 1.62455 1.63366 1.66785 1.67390 1.71176 Alpha virt. eigenvalues -- 1.72020 1.74588 1.76633 1.76662 1.77771 Alpha virt. eigenvalues -- 1.78161 1.84446 1.85897 1.86513 1.86524 Alpha virt. eigenvalues -- 1.89701 1.92721 1.93031 1.94757 2.00657 Alpha virt. eigenvalues -- 2.01913 2.05039 2.06785 2.09284 2.12539 Alpha virt. eigenvalues -- 2.16545 2.20000 2.23189 2.24392 2.26061 Alpha virt. eigenvalues -- 2.28562 2.31420 2.33521 2.34099 2.37080 Alpha virt. eigenvalues -- 2.39057 2.49089 2.52625 2.54427 2.58010 Alpha virt. eigenvalues -- 2.61017 2.61173 2.62024 2.65962 2.66561 Alpha virt. eigenvalues -- 2.67077 2.67482 2.67710 2.74019 2.74470 Alpha virt. eigenvalues -- 2.77222 2.77739 2.81671 2.82870 2.84077 Alpha virt. eigenvalues -- 2.84300 2.84821 2.88438 2.90115 2.90768 Alpha virt. eigenvalues -- 2.92059 2.92760 2.97358 2.98177 3.05115 Alpha virt. eigenvalues -- 3.09144 3.10147 3.11651 3.11809 3.16590 Alpha virt. eigenvalues -- 3.16810 3.20519 3.21374 3.21995 3.27090 Alpha virt. eigenvalues -- 3.27753 3.29316 3.29899 3.29998 3.30432 Alpha virt. eigenvalues -- 3.31287 3.32716 3.35996 3.36009 3.39481 Alpha virt. eigenvalues -- 3.40012 3.41391 3.42518 3.45116 3.45443 Alpha virt. eigenvalues -- 3.46712 3.50562 3.51692 3.52628 3.55423 Alpha virt. eigenvalues -- 3.55628 3.56206 3.56988 3.57715 3.58622 Alpha virt. eigenvalues -- 3.60388 3.61598 3.63042 3.63926 3.65815 Alpha virt. eigenvalues -- 3.67197 3.67222 3.69351 3.73429 3.74999 Alpha virt. eigenvalues -- 3.75368 3.76825 3.78225 3.78363 3.79429 Alpha virt. eigenvalues -- 3.84848 3.86425 3.89088 3.89852 3.94868 Alpha virt. eigenvalues -- 3.95277 3.96104 3.97680 3.99984 4.12760 Alpha virt. eigenvalues -- 4.13787 4.16217 4.23585 4.28442 4.32772 Alpha virt. eigenvalues -- 4.39465 4.40835 4.54073 4.59781 4.61114 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4PX 0.01270 404 4PY 0.00585 405 4PZ 0.00712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.419044 -0.647031 -0.091488 -0.054048 0.002595 0.003841 2 C -0.647031 5.690544 0.359207 -0.126415 -0.074320 -0.019459 3 N -0.091488 0.359207 6.504567 0.114122 -0.010120 -0.113705 4 C -0.054048 -0.126415 0.114122 11.159191 -2.232009 0.652845 5 C 0.002595 -0.074320 -0.010120 -2.232009 11.345929 -0.117084 6 C 0.003841 -0.019459 -0.113705 0.652845 -0.117084 6.202391 7 C 0.002864 0.003900 0.022020 -1.375187 0.748336 -0.061530 8 C -0.012787 -0.014522 -0.113705 0.652845 -1.231366 0.614498 9 C -0.012649 0.077371 -0.010120 -2.232009 -3.078071 -1.231366 10 H -0.000880 0.013181 0.010436 -0.149715 0.011229 -0.010930 11 H -0.000019 0.000524 -0.000184 0.025587 -0.003623 0.022639 12 H -0.000008 0.000070 0.000576 -0.001665 0.027813 -0.071774 13 H -0.000003 0.000111 -0.000184 0.025587 -0.061384 0.421550 14 H 0.001659 0.002613 0.010436 -0.149715 0.495096 -0.052090 15 C 0.604042 -0.475798 0.359207 -0.126415 0.077371 -0.014522 16 C -0.719204 0.604042 -0.091488 -0.054048 -0.012649 -0.012787 17 H -0.058328 0.010894 0.003248 -0.005560 0.002998 -0.000223 18 H -0.056107 0.020555 -0.000359 0.006948 -0.005645 0.000399 19 O -0.025908 0.024850 0.005731 -0.096347 0.020995 -0.010117 20 O 0.027311 0.352646 0.005731 -0.096347 0.014583 0.004045 21 H 0.449824 -0.065907 -0.000359 0.006948 -0.001018 -0.000084 22 H 0.476146 -0.079226 0.003248 -0.005560 -0.000949 0.000335 7 8 9 10 11 12 1 C 0.002864 -0.012787 -0.012649 -0.000880 -0.000019 -0.000008 2 C 0.003900 -0.014522 0.077371 0.013181 0.000524 0.000070 3 N 0.022020 -0.113705 -0.010120 0.010436 -0.000184 0.000576 4 C -1.375187 0.652845 -2.232009 -0.149715 0.025587 -0.001665 5 C 0.748336 -1.231366 -3.078071 0.011229 -0.003623 0.027813 6 C -0.061530 0.614498 -1.231366 -0.010930 0.022639 -0.071774 7 C 5.665470 -0.061530 0.748336 0.033901 -0.068519 0.425783 8 C -0.061530 6.202391 -0.117084 -0.052090 0.421550 -0.071774 9 C 0.748336 -0.117084 11.345929 0.495096 -0.061384 0.027813 10 H 0.033901 -0.052090 0.495096 0.555988 -0.006052 -0.000391 11 H -0.068519 0.421550 -0.061384 -0.006052 0.587346 -0.005628 12 H 0.425783 -0.071774 0.027813 -0.000391 -0.005628 0.588027 13 H -0.068519 0.022639 -0.003623 0.000094 -0.000445 -0.005628 14 H 0.033901 -0.010930 0.011229 -0.000388 0.000094 -0.000391 15 C 0.003900 -0.019459 -0.074320 0.002613 0.000111 0.000070 16 C 0.002864 0.003841 0.002595 0.001659 -0.000003 -0.000008 17 H 0.000039 0.000335 -0.000949 -0.000005 0.000000 0.000000 18 H -0.000123 -0.000084 -0.001018 0.000005 -0.000000 -0.000000 19 O -0.001647 0.004045 0.014583 0.000132 -0.000011 0.000014 20 O -0.001647 -0.010117 0.020995 -0.007247 0.000022 0.000014 21 H -0.000123 0.000399 -0.005645 -0.000047 0.000000 -0.000000 22 H 0.000039 -0.000223 0.002998 0.000025 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000003 0.001659 0.604042 -0.719204 -0.058328 -0.056107 2 C 0.000111 0.002613 -0.475798 0.604042 0.010894 0.020555 3 N -0.000184 0.010436 0.359207 -0.091488 0.003248 -0.000359 4 C 0.025587 -0.149715 -0.126415 -0.054048 -0.005560 0.006948 5 C -0.061384 0.495096 0.077371 -0.012649 0.002998 -0.005645 6 C 0.421550 -0.052090 -0.014522 -0.012787 -0.000223 0.000399 7 C -0.068519 0.033901 0.003900 0.002864 0.000039 -0.000123 8 C 0.022639 -0.010930 -0.019459 0.003841 0.000335 -0.000084 9 C -0.003623 0.011229 -0.074320 0.002595 -0.000949 -0.001018 10 H 0.000094 -0.000388 0.002613 0.001659 -0.000005 0.000005 11 H -0.000445 0.000094 0.000111 -0.000003 0.000000 -0.000000 12 H -0.005628 -0.000391 0.000070 -0.000008 0.000000 -0.000000 13 H 0.587346 -0.006052 0.000524 -0.000019 -0.000000 0.000000 14 H -0.006052 0.555988 0.013181 -0.000880 0.000025 -0.000047 15 C 0.000524 0.013181 5.690544 -0.647031 -0.079226 -0.065907 16 C -0.000019 -0.000880 -0.647031 6.419044 0.476146 0.449824 17 H -0.000000 0.000025 -0.079226 0.476146 0.548281 -0.034101 18 H 0.000000 -0.000047 -0.065907 0.449824 -0.034101 0.553384 19 O 0.000022 -0.007247 0.352646 0.027311 0.000935 0.000219 20 O -0.000011 0.000132 0.024850 -0.025908 0.000058 -0.000038 21 H -0.000000 0.000005 0.020555 -0.056107 -0.010540 0.004381 22 H 0.000000 -0.000005 0.010894 -0.058328 0.004448 -0.010540 19 20 21 22 1 C -0.025908 0.027311 0.449824 0.476146 2 C 0.024850 0.352646 -0.065907 -0.079226 3 N 0.005731 0.005731 -0.000359 0.003248 4 C -0.096347 -0.096347 0.006948 -0.005560 5 C 0.020995 0.014583 -0.001018 -0.000949 6 C -0.010117 0.004045 -0.000084 0.000335 7 C -0.001647 -0.001647 -0.000123 0.000039 8 C 0.004045 -0.010117 0.000399 -0.000223 9 C 0.014583 0.020995 -0.005645 0.002998 10 H 0.000132 -0.007247 -0.000047 0.000025 11 H -0.000011 0.000022 0.000000 -0.000000 12 H 0.000014 0.000014 -0.000000 0.000000 13 H 0.000022 -0.000011 -0.000000 0.000000 14 H -0.007247 0.000132 0.000005 -0.000005 15 C 0.352646 0.024850 0.020555 0.010894 16 C 0.027311 -0.025908 -0.056107 -0.058328 17 H 0.000935 0.000058 -0.010540 0.004448 18 H 0.000219 -0.000038 0.004381 -0.010540 19 O 8.132372 0.000644 -0.000038 0.000058 20 O 0.000644 8.132372 0.000219 0.000935 21 H -0.000038 0.000219 0.553384 -0.034101 22 H 0.000058 0.000935 -0.034101 0.548281 Mulliken charges: 1 1 C -0.308870 2 C 0.342168 3 N 0.033186 4 C 0.060970 5 C 0.081294 6 C -0.206871 7 C -0.052530 8 C -0.206871 9 C 0.081294 10 H 0.103388 11 H 0.087993 12 H 0.087088 13 H 0.087993 14 H 0.103388 15 C 0.342168 16 C -0.308870 17 H 0.141526 18 H 0.138254 19 O -0.443240 20 O -0.443240 21 H 0.138254 22 H 0.141526 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029091 2 C 0.342168 3 N 0.033186 4 C 0.060970 5 C 0.184683 6 C -0.118878 7 C 0.034558 8 C -0.118878 9 C 0.184683 15 C 0.342168 16 C -0.029091 19 O -0.443240 20 O -0.443240 Electronic spatial extent (au): = 2338.0719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.4241 Tot= 1.4241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2705 YY= -75.2985 ZZ= -57.8159 XY= 9.1865 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8089 YY= -1.8368 ZZ= 15.6457 XY= 9.1865 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 21.6682 XYY= -0.0000 XXY= 0.0000 XXZ= 7.7208 XZZ= -0.0000 YZZ= -0.0000 YYZ= -7.9510 XYZ= 10.2096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.2014 YYYY= -536.2567 ZZZZ= -1992.3309 XXXY= 158.0388 XXXZ= 0.0000 YYYX= 145.5114 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -193.7280 XXZZ= -457.6886 YYZZ= -428.7773 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 50.5469 N-N= 7.549399461808D+02 E-N=-2.890016291170D+03 KE= 5.895542233662D+02 Symmetry A KE= 3.503264764196D+02 Symmetry B KE= 2.392277469465D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.123660 29.125386 2 O -19.123651 29.126869 3 O -14.384830 22.048021 4 O -10.302844 15.955282 5 O -10.302825 15.957002 6 O -10.229103 15.953602 7 O -10.206502 15.951986 8 O -10.206261 15.955617 9 O -10.186158 15.950177 10 O -10.186139 15.951503 11 O -10.183812 15.950688 12 O -10.183642 15.953020 13 O -10.182688 15.955041 14 O -1.086128 2.426503 15 O -1.067385 2.699276 16 O -0.976913 2.235570 17 O -0.874761 1.506104 18 O -0.827664 1.496396 19 O -0.763033 1.617210 20 O -0.755120 1.685224 21 O -0.709290 1.762307 22 O -0.648538 1.593701 23 O -0.643913 1.573445 24 O -0.613168 1.618125 25 O -0.574891 1.380864 26 O -0.520680 1.051658 27 O -0.517667 1.293160 28 O -0.497915 1.938594 29 O -0.480865 1.713290 30 O -0.468791 1.665965 31 O -0.467474 1.739833 32 O -0.445696 1.514395 33 O -0.438875 1.259347 34 O -0.435817 1.376149 35 O -0.431006 2.030477 36 O -0.424022 1.542367 37 O -0.423418 1.479404 38 O -0.382730 1.097914 39 O -0.376911 1.486797 40 O -0.364671 1.426469 41 O -0.363190 1.614793 42 O -0.313282 1.870823 43 O -0.302024 2.241602 44 O -0.275847 2.400302 45 O -0.266101 1.196474 46 O -0.256903 1.408382 47 V -0.035543 1.393882 48 V -0.034903 1.981940 49 V -0.023597 1.191608 50 V -0.006129 0.437838 51 V 0.005517 0.336051 52 V 0.007756 1.160932 53 V 0.020437 0.414793 54 V 0.025497 0.282044 55 V 0.027458 0.426477 56 V 0.035211 0.584162 57 V 0.043009 0.296676 58 V 0.053622 0.269770 59 V 0.056673 0.312304 60 V 0.057527 0.341443 61 V 0.066169 0.288950 62 V 0.072111 0.360932 63 V 0.081994 0.292768 64 V 0.083963 0.372367 65 V 0.091153 0.307214 66 V 0.096458 0.321600 67 V 0.107038 0.443805 68 V 0.109182 0.448730 69 V 0.119365 0.906855 70 V 0.124654 0.553582 71 V 0.126051 0.439104 72 V 0.130304 0.379396 73 V 0.134678 0.436023 74 V 0.141244 0.424318 75 V 0.149013 0.975540 76 V 0.156555 0.803917 77 V 0.158107 0.776841 78 V 0.158469 0.792882 79 V 0.161803 0.417887 80 V 0.169848 0.357324 81 V 0.176352 0.701922 82 V 0.176665 0.634449 83 V 0.183579 0.817142 84 V 0.185485 0.889247 85 V 0.189343 0.563999 86 V 0.199967 0.823002 87 V 0.204629 0.766514 88 V 0.205687 0.866721 89 V 0.212269 0.845062 90 V 0.213839 0.521132 91 V 0.222531 0.752372 92 V 0.224926 0.616123 93 V 0.230079 0.626681 94 V 0.231820 0.895850 95 V 0.238362 1.004920 96 V 0.238701 0.499257 97 V 0.247974 0.862257 98 V 0.249155 1.297096 99 V 0.250254 0.911997 100 V 0.254440 0.986250 101 V 0.254614 0.804043 102 V 0.259972 1.508497 103 V 0.270652 0.513979 104 V 0.279705 0.775086 105 V 0.283000 1.471369 106 V 0.284128 0.808279 107 V 0.305522 1.101308 108 V 0.308020 0.949057 109 V 0.313611 1.121341 110 V 0.315562 0.882322 111 V 0.318369 1.111338 112 V 0.333269 1.402439 113 V 0.335811 1.325955 114 V 0.341500 1.166763 115 V 0.347977 0.858044 116 V 0.349405 0.969755 117 V 0.359246 0.864305 118 V 0.370958 1.250640 119 V 0.375230 1.043457 120 V 0.378682 1.065552 121 V 0.394418 1.281132 122 V 0.422429 1.359246 123 V 0.438763 1.362860 124 V 0.443132 1.176040 125 V 0.445932 2.107600 126 V 0.479075 1.353190 127 V 0.486945 1.625905 128 V 0.487362 1.226730 129 V 0.504257 1.397095 130 V 0.507704 1.254870 131 V 0.515186 1.418267 132 V 0.520677 1.488446 133 V 0.522362 1.388498 134 V 0.536586 1.623801 135 V 0.540595 1.767677 136 V 0.549718 2.058024 137 V 0.551048 1.314096 138 V 0.563388 1.432749 139 V 0.566459 1.593483 140 V 0.578402 1.622692 141 V 0.586670 2.161213 142 V 0.606995 1.632492 143 V 0.611291 1.571735 144 V 0.611619 1.491568 145 V 0.626065 1.592607 146 V 0.626745 1.462642 147 V 0.630616 1.641722 148 V 0.641253 1.742241 149 V 0.646159 1.793610 150 V 0.652945 1.781450 151 V 0.653531 1.608043 152 V 0.666087 1.948809 153 V 0.680104 1.548624 154 V 0.687724 1.790966 155 V 0.691007 1.673506 156 V 0.695783 1.574617 157 V 0.709251 1.753306 158 V 0.715304 2.319805 159 V 0.727895 1.900019 160 V 0.744801 1.582543 161 V 0.746989 1.483956 162 V 0.756965 1.519814 163 V 0.768864 2.038759 164 V 0.779076 1.722074 165 V 0.787018 1.980367 166 V 0.790103 1.693405 167 V 0.802418 1.888534 168 V 0.803302 1.732605 169 V 0.808638 1.949118 170 V 0.828169 1.870080 171 V 0.828523 1.670229 172 V 0.841950 1.497577 173 V 0.849459 1.616998 174 V 0.850929 2.089111 175 V 0.858626 2.176669 176 V 0.863499 1.714111 177 V 0.881048 1.713710 178 V 0.894393 1.788171 179 V 0.895579 1.679835 180 V 0.926929 2.021065 181 V 0.941553 1.828508 182 V 0.971854 2.286714 183 V 0.995995 1.842160 184 V 1.006540 1.824166 185 V 1.018777 1.703967 186 V 1.035099 1.985933 187 V 1.068580 1.761788 188 V 1.070763 1.888233 189 V 1.075880 1.803056 190 V 1.095618 1.868482 191 V 1.099066 2.030367 192 V 1.107255 2.046442 193 V 1.130458 2.045413 194 V 1.138184 2.146429 195 V 1.150995 1.910245 196 V 1.157613 2.452717 197 V 1.166082 2.245382 198 V 1.178001 2.367837 199 V 1.189502 2.276941 200 V 1.194278 2.128384 201 V 1.198206 2.198236 202 V 1.215013 2.343957 203 V 1.239853 2.210886 204 V 1.241009 2.214741 205 V 1.253116 2.262622 206 V 1.257055 2.156904 207 V 1.262728 2.272765 208 V 1.294722 2.496537 209 V 1.296055 2.197292 210 V 1.301491 2.366772 211 V 1.311247 2.372073 212 V 1.321177 2.414014 213 V 1.333562 2.421890 214 V 1.339151 2.556213 215 V 1.343093 2.450277 216 V 1.348136 2.167268 217 V 1.381695 2.612525 218 V 1.382963 2.509760 219 V 1.415994 2.590733 220 V 1.445675 2.521630 221 V 1.447990 2.763407 222 V 1.483194 2.467746 223 V 1.486343 2.713648 224 V 1.490917 2.759726 225 V 1.510024 2.630241 226 V 1.526252 2.639567 227 V 1.547479 2.586942 228 V 1.566455 2.639921 229 V 1.568454 2.793161 230 V 1.584851 2.694959 231 V 1.616820 2.651876 232 V 1.624550 2.528715 233 V 1.633658 2.448881 234 V 1.667846 2.575730 235 V 1.673904 2.974165 236 V 1.711757 3.370999 237 V 1.720199 3.086071 238 V 1.745875 2.950261 239 V 1.766332 3.087384 240 V 1.766624 2.865082 241 V 1.777710 2.865843 242 V 1.781607 2.886948 243 V 1.844459 2.837116 244 V 1.858969 2.926766 245 V 1.865128 2.870574 246 V 1.865244 2.744878 247 V 1.897014 3.179587 248 V 1.927213 2.718445 249 V 1.930315 2.868240 250 V 1.947565 3.046996 251 V 2.006572 2.746937 252 V 2.019131 3.714542 253 V 2.050393 3.258713 254 V 2.067848 4.539337 255 V 2.092840 3.305732 256 V 2.125389 3.597675 257 V 2.165454 4.044922 258 V 2.200004 3.514023 259 V 2.231887 3.432836 260 V 2.243920 3.386515 261 V 2.260611 4.060994 262 V 2.285617 3.578671 263 V 2.314201 4.151440 264 V 2.335209 3.721688 265 V 2.340989 4.530264 266 V 2.370798 3.952451 267 V 2.390572 3.621884 268 V 2.490889 3.407498 269 V 2.526253 3.747370 270 V 2.544274 4.009964 271 V 2.580104 4.169403 272 V 2.610168 3.996976 273 V 2.611726 4.379906 274 V 2.620240 3.975668 275 V 2.659618 4.089273 276 V 2.665612 5.776669 277 V 2.670770 4.532442 278 V 2.674821 3.953583 279 V 2.677102 4.510750 280 V 2.740186 4.280065 281 V 2.744698 4.236789 282 V 2.772225 4.152103 283 V 2.777393 4.379590 284 V 2.816709 4.278759 285 V 2.828705 4.883340 286 V 2.840773 6.226339 287 V 2.843000 5.944690 288 V 2.848207 5.494765 289 V 2.884381 5.350665 290 V 2.901152 5.913936 291 V 2.907677 5.205568 292 V 2.920585 5.409187 293 V 2.927599 5.862519 294 V 2.973583 5.934747 295 V 2.981770 5.266015 296 V 3.051148 5.412534 297 V 3.091435 5.958856 298 V 3.101465 4.993859 299 V 3.116507 6.331836 300 V 3.118087 4.979060 301 V 3.165900 5.531218 302 V 3.168102 5.386150 303 V 3.205187 5.712853 304 V 3.213742 5.344742 305 V 3.219948 5.519628 306 V 3.270900 5.909329 307 V 3.277535 5.256201 308 V 3.293160 4.973241 309 V 3.298986 5.199825 310 V 3.299976 5.357857 311 V 3.304320 5.691909 312 V 3.312873 5.380810 313 V 3.327156 5.612858 314 V 3.359959 5.623567 315 V 3.360089 5.847740 316 V 3.394811 5.877852 317 V 3.400116 5.795732 318 V 3.413912 5.522993 319 V 3.425178 5.645988 320 V 3.451156 5.677610 321 V 3.454429 5.597963 322 V 3.467124 5.984883 323 V 3.505624 5.461183 324 V 3.516923 6.064592 325 V 3.526281 6.064737 326 V 3.554226 6.246935 327 V 3.556284 5.617835 328 V 3.562058 5.892318 329 V 3.569878 6.177077 330 V 3.577153 6.137086 331 V 3.586219 5.588931 332 V 3.603877 5.921594 333 V 3.615979 5.740204 334 V 3.630419 6.076617 335 V 3.639260 5.646687 336 V 3.658151 5.544930 337 V 3.671967 5.801921 338 V 3.672224 5.815318 339 V 3.693506 5.541907 340 V 3.734286 6.094402 341 V 3.749993 6.122753 342 V 3.753681 6.326153 343 V 3.768247 5.951219 344 V 3.782246 6.065480 345 V 3.783631 5.916490 346 V 3.794291 6.336232 347 V 3.848482 6.176481 348 V 3.864251 6.594745 349 V 3.890876 6.046782 350 V 3.898524 6.174187 351 V 3.948676 6.438428 352 V 3.952766 6.090422 353 V 3.961043 6.248357 354 V 3.976803 6.477703 355 V 3.999843 6.616858 356 V 4.127603 6.209153 357 V 4.137874 6.151004 358 V 4.162168 6.683991 359 V 4.235855 7.340101 360 V 4.284418 7.007405 361 V 4.327720 6.498141 362 V 4.394652 6.973956 363 V 4.408353 7.798778 364 V 4.540729 6.865556 365 V 4.597805 7.502375 366 V 4.611139 7.037859 367 V 4.792916 7.664721 368 V 4.824469 7.686426 369 V 5.063713 10.657035 370 V 5.064676 8.339594 371 V 5.084458 11.634888 372 V 5.088679 11.160161 373 V 5.118911 8.902391 374 V 5.210427 8.312290 375 V 5.232079 9.610294 376 V 5.294883 8.631618 377 V 5.365057 10.039233 378 V 5.421145 9.928146 379 V 5.626473 9.093529 380 V 5.836023 8.996163 381 V 6.059405 12.240318 382 V 6.216306 12.402015 383 V 6.824358 10.227059 384 V 6.846376 10.238549 385 V 6.861301 10.264624 386 V 6.865527 10.288073 387 V 7.059498 10.469676 388 V 7.080392 10.490933 389 V 7.240807 10.691217 390 V 7.246093 10.702825 391 V 7.280266 10.671574 392 V 7.296662 10.682397 393 V 23.681107 60.283355 394 V 23.902309 60.305916 395 V 23.980966 60.397794 396 V 23.999087 60.355015 397 V 24.016578 60.367924 398 V 24.078822 60.447773 399 V 24.114724 60.453789 400 V 24.133630 60.431187 401 V 24.143634 60.437198 402 V 24.202444 60.541665 403 V 35.645352 89.025047 404 V 50.020011 123.681934 405 V 50.077716 123.667306 Total kinetic energy from orbitals= 5.895542233662D+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: C10H9O2N N-Phenylsuccinimide C2 Storage needed: 493954 in NPA, 657826 in NBO ( 104854960 available) GSVD: LWork= 73295 too small for GESVD, short by 106266 words or 106266 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99923 -10.06701 2 C 1 S Val( 2S) 1.05230 -0.27024 3 C 1 S Ryd( 4S) 0.00105 1.14102 4 C 1 S Ryd( 3S) 0.00021 0.91086 5 C 1 S Ryd( 5S) 0.00000 23.14039 6 C 1 px Val( 2p) 1.13393 -0.12321 7 C 1 px Ryd( 4p) 0.00263 0.70207 8 C 1 px Ryd( 3p) 0.00031 0.34779 9 C 1 px Ryd( 5p) 0.00010 3.04714 10 C 1 py Val( 2p) 1.16154 -0.12492 11 C 1 py Ryd( 4p) 0.00240 0.71077 12 C 1 py Ryd( 3p) 0.00028 0.33922 13 C 1 py Ryd( 5p) 0.00008 3.05188 14 C 1 pz Val( 2p) 1.11168 -0.13201 15 C 1 pz Ryd( 4p) 0.00169 0.65855 16 C 1 pz Ryd( 3p) 0.00028 0.27221 17 C 1 pz Ryd( 5p) 0.00009 2.97075 18 C 1 dxy Ryd( 3d) 0.00179 1.56066 19 C 1 dxy Ryd( 4d) 0.00008 3.42621 20 C 1 dxz Ryd( 3d) 0.00050 1.42865 21 C 1 dxz Ryd( 4d) 0.00025 3.28509 22 C 1 dyz Ryd( 3d) 0.00052 1.41052 23 C 1 dyz Ryd( 4d) 0.00024 3.26763 24 C 1 dx2y2 Ryd( 3d) 0.00084 1.33998 25 C 1 dx2y2 Ryd( 4d) 0.00021 3.18617 26 C 1 dz2 Ryd( 3d) 0.00204 1.66127 27 C 1 dz2 Ryd( 4d) 0.00014 3.46446 28 C 2 S Cor( 1S) 1.99936 -10.17914 29 C 2 S Val( 2S) 0.77863 -0.15178 30 C 2 S Ryd( 3S) 0.00487 0.81180 31 C 2 S Ryd( 4S) 0.00010 3.05614 32 C 2 S Ryd( 5S) 0.00004 20.10847 33 C 2 px Val( 2p) 0.76473 -0.06650 34 C 2 px Ryd( 4p) 0.00967 0.98319 35 C 2 px Ryd( 3p) 0.00039 0.50079 36 C 2 px Ryd( 5p) 0.00012 2.64604 37 C 2 py Val( 2p) 0.77174 -0.08876 38 C 2 py Ryd( 4p) 0.00735 0.93544 39 C 2 py Ryd( 3p) 0.00039 0.49297 40 C 2 py Ryd( 5p) 0.00016 2.60059 41 C 2 pz Val( 2p) 0.92474 -0.07128 42 C 2 pz Ryd( 4p) 0.00607 1.36900 43 C 2 pz Ryd( 3p) 0.00042 0.59543 44 C 2 pz Ryd( 5p) 0.00013 2.43419 45 C 2 dxy Ryd( 3d) 0.00078 3.06763 46 C 2 dxy Ryd( 4d) 0.00010 3.08466 47 C 2 dxz Ryd( 4d) 0.00144 2.97088 48 C 2 dxz Ryd( 3d) 0.00006 2.89309 49 C 2 dyz Ryd( 4d) 0.00121 2.87597 50 C 2 dyz Ryd( 3d) 0.00007 2.79127 51 C 2 dx2y2 Ryd( 4d) 0.00161 2.85735 52 C 2 dx2y2 Ryd( 3d) 0.00010 2.66949 53 C 2 dz2 Ryd( 3d) 0.00102 3.05435 54 C 2 dz2 Ryd( 4d) 0.00004 3.22897 55 N 3 S Cor( 1S) 1.99914 -14.21097 56 N 3 S Val( 2S) 1.23869 -0.55073 57 N 3 S Ryd( 3S) 0.00233 0.64781 58 N 3 S Ryd( 4S) 0.00088 1.67527 59 N 3 S Ryd( 5S) 0.00000 35.12408 60 N 3 px Val( 2p) 1.44325 -0.28642 61 N 3 px Ryd( 4p) 0.00327 0.78186 62 N 3 px Ryd( 3p) 0.00068 0.72150 63 N 3 px Ryd( 5p) 0.00006 4.12899 64 N 3 py Val( 2p) 1.49327 -0.28593 65 N 3 py Ryd( 4p) 0.00638 0.82980 66 N 3 py Ryd( 3p) 0.00093 0.76095 67 N 3 py Ryd( 5p) 0.00004 4.18144 68 N 3 pz Val( 2p) 1.33034 -0.28661 69 N 3 pz Ryd( 4p) 0.00296 1.11401 70 N 3 pz Ryd( 3p) 0.00117 0.96172 71 N 3 pz Ryd( 5p) 0.00009 4.08963 72 N 3 dxy Ryd( 3d) 0.00165 1.63505 73 N 3 dxy Ryd( 4d) 0.00007 4.98475 74 N 3 dxz Ryd( 3d) 0.00209 1.71973 75 N 3 dxz Ryd( 4d) 0.00020 5.06542 76 N 3 dyz Ryd( 3d) 0.00173 1.69493 77 N 3 dyz Ryd( 4d) 0.00022 5.03356 78 N 3 dx2y2 Ryd( 3d) 0.00034 1.30137 79 N 3 dx2y2 Ryd( 4d) 0.00004 4.81851 80 N 3 dz2 Ryd( 3d) 0.00167 1.84095 81 N 3 dz2 Ryd( 4d) 0.00018 5.11977 82 C 4 S Cor( 1S) 1.99893 -10.08659 83 C 4 S Val( 2S) 0.83003 -0.13394 84 C 4 S Ryd( 4S) 0.00104 1.26416 85 C 4 S Ryd( 3S) 0.00004 0.80396 86 C 4 S Ryd( 5S) 0.00001 21.36329 87 C 4 px Val( 2p) 1.04823 -0.12829 88 C 4 px Ryd( 4p) 0.00418 0.61530 89 C 4 px Ryd( 5p) 0.00002 2.87148 90 C 4 px Ryd( 3p) 0.00015 0.49465 91 C 4 py Val( 2p) 1.11071 -0.08197 92 C 4 py Ryd( 4p) 0.00492 1.21652 93 C 4 py Ryd( 5p) 0.00029 3.41973 94 C 4 py Ryd( 3p) 0.00013 0.73062 95 C 4 pz Val( 2p) 0.84794 -0.03689 96 C 4 pz Ryd( 4p) 0.00632 1.20544 97 C 4 pz Ryd( 5p) 0.00011 3.49229 98 C 4 pz Ryd( 3p) 0.00009 0.75049 99 C 4 dxy Ryd( 3d) 0.00042 1.83949 100 C 4 dxy Ryd( 4d) 0.00013 2.71358 101 C 4 dxz Ryd( 3d) 0.00044 1.95070 102 C 4 dxz Ryd( 4d) 0.00055 2.84842 103 C 4 dyz Ryd( 3d) 0.00076 2.46188 104 C 4 dyz Ryd( 4d) 0.00094 3.68689 105 C 4 dx2y2 Ryd( 3d) 0.00096 2.63787 106 C 4 dx2y2 Ryd( 4d) 0.00045 3.10307 107 C 4 dz2 Ryd( 3d) 0.00079 2.14748 108 C 4 dz2 Ryd( 4d) 0.00082 3.47296 109 C 5 S Cor( 1S) 1.99904 -10.03661 110 C 5 S Val( 2S) 0.94267 -0.16742 111 C 5 S Ryd( 4S) 0.00126 1.36701 112 C 5 S Ryd( 3S) 0.00008 1.21822 113 C 5 S Ryd( 5S) 0.00002 21.06971 114 C 5 px Val( 2p) 0.98319 -0.11562 115 C 5 px Ryd( 4p) 0.00126 0.58259 116 C 5 px Ryd( 3p) 0.00037 0.38211 117 C 5 px Ryd( 5p) 0.00003 2.78855 118 C 5 py Val( 2p) 1.14312 -0.06250 119 C 5 py Ryd( 4p) 0.00542 1.10908 120 C 5 py Ryd( 3p) 0.00029 0.39945 121 C 5 py Ryd( 5p) 0.00011 3.46643 122 C 5 pz Val( 2p) 1.10124 -0.06381 123 C 5 pz Ryd( 4p) 0.00361 1.13161 124 C 5 pz Ryd( 3p) 0.00029 0.46437 125 C 5 pz Ryd( 5p) 0.00015 3.39460 126 C 5 dxy Ryd( 3d) 0.00045 1.27006 127 C 5 dxy Ryd( 4d) 0.00004 3.14539 128 C 5 dxz Ryd( 3d) 0.00024 1.29497 129 C 5 dxz Ryd( 4d) 0.00016 3.17634 130 C 5 dyz Ryd( 3d) 0.00096 2.09585 131 C 5 dyz Ryd( 4d) 0.00077 3.68976 132 C 5 dx2y2 Ryd( 3d) 0.00137 1.71439 133 C 5 dx2y2 Ryd( 4d) 0.00015 3.47470 134 C 5 dz2 Ryd( 3d) 0.00090 2.20096 135 C 5 dz2 Ryd( 4d) 0.00031 3.62063 136 C 6 S Cor( 1S) 1.99915 -10.03694 137 C 6 S Val( 2S) 0.94852 -0.17197 138 C 6 S Ryd( 3S) 0.00111 1.34400 139 C 6 S Ryd( 4S) 0.00010 1.98908 140 C 6 S Ryd( 5S) 0.00001 20.11675 141 C 6 px Val( 2p) 0.99541 -0.11541 142 C 6 px Ryd( 4p) 0.00102 0.51852 143 C 6 px Ryd( 3p) 0.00036 0.31629 144 C 6 px Ryd( 5p) 0.00002 2.76854 145 C 6 py Val( 2p) 1.14793 -0.06143 146 C 6 py Ryd( 4p) 0.00631 1.06112 147 C 6 py Ryd( 3p) 0.00027 0.38905 148 C 6 py Ryd( 5p) 0.00009 3.42747 149 C 6 pz Val( 2p) 1.08378 -0.05587 150 C 6 pz Ryd( 4p) 0.00483 0.89737 151 C 6 pz Ryd( 3p) 0.00038 0.48697 152 C 6 pz Ryd( 5p) 0.00016 3.40834 153 C 6 dxy Ryd( 3d) 0.00028 1.37706 154 C 6 dxy Ryd( 4d) 0.00008 2.95021 155 C 6 dxz Ryd( 3d) 0.00031 1.44310 156 C 6 dxz Ryd( 4d) 0.00010 3.02219 157 C 6 dyz Ryd( 3d) 0.00072 2.23012 158 C 6 dyz Ryd( 4d) 0.00070 3.57654 159 C 6 dx2y2 Ryd( 3d) 0.00115 1.76907 160 C 6 dx2y2 Ryd( 4d) 0.00023 3.31788 161 C 6 dz2 Ryd( 3d) 0.00100 2.23217 162 C 6 dz2 Ryd( 4d) 0.00038 3.49099 163 C 7 S Cor( 1S) 1.99915 -10.03591 164 C 7 S Val( 2S) 0.95089 -0.17178 165 C 7 S Ryd( 3S) 0.00112 1.15285 166 C 7 S Ryd( 4S) 0.00010 1.70720 167 C 7 S Ryd( 5S) 0.00001 20.73461 168 C 7 px Val( 2p) 0.99191 -0.11493 169 C 7 px Ryd( 4p) 0.00115 0.51006 170 C 7 px Ryd( 3p) 0.00031 0.31311 171 C 7 px Ryd( 5p) 0.00002 2.74888 172 C 7 py Val( 2p) 1.06237 -0.05554 173 C 7 py Ryd( 4p) 0.00455 0.78943 174 C 7 py Ryd( 3p) 0.00051 0.51249 175 C 7 py Ryd( 5p) 0.00020 3.41164 176 C 7 pz Val( 2p) 1.17239 -0.06123 177 C 7 pz Ryd( 4p) 0.00667 1.10239 178 C 7 pz Ryd( 3p) 0.00027 0.37559 179 C 7 pz Ryd( 5p) 0.00006 3.43943 180 C 7 dxy Ryd( 3d) 0.00018 1.51572 181 C 7 dxy Ryd( 4d) 0.00013 2.97147 182 C 7 dxz Ryd( 3d) 0.00034 1.40920 183 C 7 dxz Ryd( 4d) 0.00004 2.86383 184 C 7 dyz Ryd( 3d) 0.00080 2.09828 185 C 7 dyz Ryd( 4d) 0.00039 3.45957 186 C 7 dx2y2 Ryd( 3d) 0.00132 2.27428 187 C 7 dx2y2 Ryd( 4d) 0.00021 3.32539 188 C 7 dz2 Ryd( 3d) 0.00074 1.92068 189 C 7 dz2 Ryd( 4d) 0.00073 3.41840 190 C 8 S Cor( 1S) 1.99915 -10.03694 191 C 8 S Val( 2S) 0.94852 -0.17197 192 C 8 S Ryd( 3S) 0.00111 1.34400 193 C 8 S Ryd( 4S) 0.00010 1.98908 194 C 8 S Ryd( 5S) 0.00001 20.11676 195 C 8 px Val( 2p) 0.99541 -0.11541 196 C 8 px Ryd( 4p) 0.00102 0.51852 197 C 8 px Ryd( 3p) 0.00036 0.31629 198 C 8 px Ryd( 5p) 0.00002 2.76854 199 C 8 py Val( 2p) 1.14793 -0.06143 200 C 8 py Ryd( 4p) 0.00631 1.06112 201 C 8 py Ryd( 3p) 0.00027 0.38905 202 C 8 py Ryd( 5p) 0.00009 3.42747 203 C 8 pz Val( 2p) 1.08378 -0.05587 204 C 8 pz Ryd( 4p) 0.00483 0.89737 205 C 8 pz Ryd( 3p) 0.00038 0.48697 206 C 8 pz Ryd( 5p) 0.00016 3.40834 207 C 8 dxy Ryd( 3d) 0.00028 1.37706 208 C 8 dxy Ryd( 4d) 0.00008 2.95021 209 C 8 dxz Ryd( 3d) 0.00031 1.44310 210 C 8 dxz Ryd( 4d) 0.00010 3.02219 211 C 8 dyz Ryd( 3d) 0.00072 2.23012 212 C 8 dyz Ryd( 4d) 0.00070 3.57654 213 C 8 dx2y2 Ryd( 3d) 0.00115 1.76907 214 C 8 dx2y2 Ryd( 4d) 0.00023 3.31788 215 C 8 dz2 Ryd( 3d) 0.00100 2.23217 216 C 8 dz2 Ryd( 4d) 0.00038 3.49099 217 C 9 S Cor( 1S) 1.99904 -10.03661 218 C 9 S Val( 2S) 0.94267 -0.16742 219 C 9 S Ryd( 4S) 0.00126 1.36701 220 C 9 S Ryd( 3S) 0.00008 1.21822 221 C 9 S Ryd( 5S) 0.00002 21.06971 222 C 9 px Val( 2p) 0.98319 -0.11562 223 C 9 px Ryd( 4p) 0.00126 0.58259 224 C 9 px Ryd( 3p) 0.00037 0.38211 225 C 9 px Ryd( 5p) 0.00003 2.78855 226 C 9 py Val( 2p) 1.14312 -0.06250 227 C 9 py Ryd( 4p) 0.00542 1.10908 228 C 9 py Ryd( 3p) 0.00029 0.39945 229 C 9 py Ryd( 5p) 0.00011 3.46643 230 C 9 pz Val( 2p) 1.10124 -0.06381 231 C 9 pz Ryd( 4p) 0.00361 1.13161 232 C 9 pz Ryd( 3p) 0.00029 0.46437 233 C 9 pz Ryd( 5p) 0.00015 3.39460 234 C 9 dxy Ryd( 3d) 0.00045 1.27006 235 C 9 dxy Ryd( 4d) 0.00004 3.14539 236 C 9 dxz Ryd( 3d) 0.00024 1.29497 237 C 9 dxz Ryd( 4d) 0.00016 3.17634 238 C 9 dyz Ryd( 3d) 0.00096 2.09585 239 C 9 dyz Ryd( 4d) 0.00077 3.68976 240 C 9 dx2y2 Ryd( 3d) 0.00137 1.71439 241 C 9 dx2y2 Ryd( 4d) 0.00015 3.47470 242 C 9 dz2 Ryd( 3d) 0.00090 2.20096 243 C 9 dz2 Ryd( 4d) 0.00031 3.62063 244 H 10 S Val( 1S) 0.77633 0.04843 245 H 10 S Ryd( 2S) 0.00063 1.55087 246 H 10 S Ryd( 3S) 0.00018 1.57876 247 H 10 px Ryd( 2p) 0.00021 1.97497 248 H 10 py Ryd( 2p) 0.00031 2.85588 249 H 10 pz Ryd( 2p) 0.00014 2.70217 250 H 11 S Val( 1S) 0.78988 0.04337 251 H 11 S Ryd( 2S) 0.00053 1.05347 252 H 11 S Ryd( 3S) 0.00016 2.01416 253 H 11 px Ryd( 2p) 0.00021 1.91490 254 H 11 py Ryd( 2p) 0.00032 2.80870 255 H 11 pz Ryd( 2p) 0.00013 2.65138 256 H 12 S Val( 1S) 0.79143 0.04361 257 H 12 S Ryd( 2S) 0.00046 1.03575 258 H 12 S Ryd( 3S) 0.00015 2.01601 259 H 12 px Ryd( 2p) 0.00021 1.91597 260 H 12 py Ryd( 2p) 0.00005 2.54720 261 H 12 pz Ryd( 2p) 0.00040 2.89833 262 H 13 S Val( 1S) 0.78988 0.04337 263 H 13 S Ryd( 2S) 0.00053 1.05347 264 H 13 S Ryd( 3S) 0.00016 2.01416 265 H 13 px Ryd( 2p) 0.00021 1.91490 266 H 13 py Ryd( 2p) 0.00032 2.80870 267 H 13 pz Ryd( 2p) 0.00013 2.65138 268 H 14 S Val( 1S) 0.77633 0.04843 269 H 14 S Ryd( 2S) 0.00063 1.55087 270 H 14 S Ryd( 3S) 0.00018 1.57876 271 H 14 px Ryd( 2p) 0.00021 1.97497 272 H 14 py Ryd( 2p) 0.00031 2.85588 273 H 14 pz Ryd( 2p) 0.00014 2.70217 274 C 15 S Cor( 1S) 1.99936 -10.17914 275 C 15 S Val( 2S) 0.77863 -0.15178 276 C 15 S Ryd( 3S) 0.00487 0.81180 277 C 15 S Ryd( 4S) 0.00010 3.05615 278 C 15 S Ryd( 5S) 0.00004 20.10847 279 C 15 px Val( 2p) 0.76473 -0.06650 280 C 15 px Ryd( 4p) 0.00967 0.98319 281 C 15 px Ryd( 3p) 0.00039 0.50079 282 C 15 px Ryd( 5p) 0.00012 2.64604 283 C 15 py Val( 2p) 0.77174 -0.08876 284 C 15 py Ryd( 4p) 0.00735 0.93544 285 C 15 py Ryd( 3p) 0.00039 0.49297 286 C 15 py Ryd( 5p) 0.00016 2.60059 287 C 15 pz Val( 2p) 0.92474 -0.07128 288 C 15 pz Ryd( 4p) 0.00607 1.36900 289 C 15 pz Ryd( 3p) 0.00042 0.59543 290 C 15 pz Ryd( 5p) 0.00013 2.43419 291 C 15 dxy Ryd( 3d) 0.00078 3.06763 292 C 15 dxy Ryd( 4d) 0.00010 3.08466 293 C 15 dxz Ryd( 4d) 0.00144 2.97088 294 C 15 dxz Ryd( 3d) 0.00006 2.89309 295 C 15 dyz Ryd( 4d) 0.00121 2.87597 296 C 15 dyz Ryd( 3d) 0.00007 2.79127 297 C 15 dx2y2 Ryd( 4d) 0.00161 2.85735 298 C 15 dx2y2 Ryd( 3d) 0.00010 2.66949 299 C 15 dz2 Ryd( 3d) 0.00102 3.05435 300 C 15 dz2 Ryd( 4d) 0.00004 3.22897 301 C 16 S Cor( 1S) 1.99923 -10.06701 302 C 16 S Val( 2S) 1.05230 -0.27024 303 C 16 S Ryd( 4S) 0.00105 1.14102 304 C 16 S Ryd( 3S) 0.00021 0.91086 305 C 16 S Ryd( 5S) 0.00000 23.14039 306 C 16 px Val( 2p) 1.13393 -0.12321 307 C 16 px Ryd( 4p) 0.00263 0.70207 308 C 16 px Ryd( 3p) 0.00031 0.34779 309 C 16 px Ryd( 5p) 0.00010 3.04714 310 C 16 py Val( 2p) 1.16154 -0.12492 311 C 16 py Ryd( 4p) 0.00240 0.71077 312 C 16 py Ryd( 3p) 0.00028 0.33922 313 C 16 py Ryd( 5p) 0.00008 3.05188 314 C 16 pz Val( 2p) 1.11168 -0.13201 315 C 16 pz Ryd( 4p) 0.00169 0.65855 316 C 16 pz Ryd( 3p) 0.00028 0.27221 317 C 16 pz Ryd( 5p) 0.00009 2.97075 318 C 16 dxy Ryd( 3d) 0.00179 1.56066 319 C 16 dxy Ryd( 4d) 0.00008 3.42621 320 C 16 dxz Ryd( 3d) 0.00050 1.42865 321 C 16 dxz Ryd( 4d) 0.00025 3.28509 322 C 16 dyz Ryd( 3d) 0.00052 1.41052 323 C 16 dyz Ryd( 4d) 0.00024 3.26763 324 C 16 dx2y2 Ryd( 3d) 0.00084 1.33998 325 C 16 dx2y2 Ryd( 4d) 0.00021 3.18617 326 C 16 dz2 Ryd( 3d) 0.00204 1.66127 327 C 16 dz2 Ryd( 4d) 0.00014 3.46446 328 H 17 S Val( 1S) 0.76324 0.01247 329 H 17 S Ryd( 2S) 0.00093 0.78197 330 H 17 S Ryd( 3S) 0.00013 2.03262 331 H 17 px Ryd( 2p) 0.00029 2.64824 332 H 17 py Ryd( 2p) 0.00013 2.16914 333 H 17 pz Ryd( 2p) 0.00016 2.22452 334 H 18 S Val( 1S) 0.76404 0.01213 335 H 18 S Ryd( 2S) 0.00096 0.77927 336 H 18 S Ryd( 3S) 0.00014 2.03873 337 H 18 px Ryd( 2p) 0.00013 2.12916 338 H 18 py Ryd( 2p) 0.00029 2.67646 339 H 18 pz Ryd( 2p) 0.00016 2.23124 340 O 19 S Cor( 1S) 1.99973 -18.84997 341 O 19 S Val( 2S) 1.68935 -0.89814 342 O 19 S Ryd( 4S) 0.00084 2.08269 343 O 19 S Ryd( 3S) 0.00019 1.23779 344 O 19 S Ryd( 5S) 0.00000 49.46473 345 O 19 px Val( 2p) 1.53959 -0.29106 346 O 19 px Ryd( 3p) 0.00080 0.72541 347 O 19 px Ryd( 4p) 0.00012 1.12985 348 O 19 px Ryd( 5p) 0.00004 5.19962 349 O 19 py Val( 2p) 1.51127 -0.28294 350 O 19 py Ryd( 3p) 0.00090 0.67643 351 O 19 py Ryd( 4p) 0.00010 1.09689 352 O 19 py Ryd( 5p) 0.00003 5.12158 353 O 19 pz Val( 2p) 1.81023 -0.27664 354 O 19 pz Ryd( 3p) 0.00359 0.72391 355 O 19 pz Ryd( 4p) 0.00009 1.21445 356 O 19 pz Ryd( 5p) 0.00002 5.14481 357 O 19 dxy Ryd( 3d) 0.00602 1.96344 358 O 19 dxy Ryd( 4d) 0.00003 6.97525 359 O 19 dxz Ryd( 3d) 0.00417 1.75994 360 O 19 dxz Ryd( 4d) 0.00004 6.90619 361 O 19 dyz Ryd( 3d) 0.00318 1.69390 362 O 19 dyz Ryd( 4d) 0.00004 6.86494 363 O 19 dx2y2 Ryd( 3d) 0.00512 1.63045 364 O 19 dx2y2 Ryd( 4d) 0.00003 6.87332 365 O 19 dz2 Ryd( 3d) 0.00298 1.72874 366 O 19 dz2 Ryd( 4d) 0.00004 6.87610 367 O 20 S Cor( 1S) 1.99973 -18.84997 368 O 20 S Val( 2S) 1.68935 -0.89814 369 O 20 S Ryd( 4S) 0.00084 2.08269 370 O 20 S Ryd( 3S) 0.00019 1.23779 371 O 20 S Ryd( 5S) 0.00000 49.46473 372 O 20 px Val( 2p) 1.53959 -0.29106 373 O 20 px Ryd( 3p) 0.00080 0.72541 374 O 20 px Ryd( 4p) 0.00012 1.12985 375 O 20 px Ryd( 5p) 0.00004 5.19962 376 O 20 py Val( 2p) 1.51127 -0.28294 377 O 20 py Ryd( 3p) 0.00090 0.67643 378 O 20 py Ryd( 4p) 0.00010 1.09689 379 O 20 py Ryd( 5p) 0.00003 5.12158 380 O 20 pz Val( 2p) 1.81023 -0.27664 381 O 20 pz Ryd( 3p) 0.00359 0.72391 382 O 20 pz Ryd( 4p) 0.00009 1.21445 383 O 20 pz Ryd( 5p) 0.00002 5.14481 384 O 20 dxy Ryd( 3d) 0.00602 1.96344 385 O 20 dxy Ryd( 4d) 0.00003 6.97525 386 O 20 dxz Ryd( 3d) 0.00417 1.75994 387 O 20 dxz Ryd( 4d) 0.00004 6.90619 388 O 20 dyz Ryd( 3d) 0.00318 1.69390 389 O 20 dyz Ryd( 4d) 0.00004 6.86494 390 O 20 dx2y2 Ryd( 3d) 0.00512 1.63045 391 O 20 dx2y2 Ryd( 4d) 0.00003 6.87332 392 O 20 dz2 Ryd( 3d) 0.00298 1.72874 393 O 20 dz2 Ryd( 4d) 0.00004 6.87610 394 H 21 S Val( 1S) 0.76404 0.01213 395 H 21 S Ryd( 2S) 0.00096 0.77927 396 H 21 S Ryd( 3S) 0.00014 2.03873 397 H 21 px Ryd( 2p) 0.00013 2.12916 398 H 21 py Ryd( 2p) 0.00029 2.67646 399 H 21 pz Ryd( 2p) 0.00016 2.23124 400 H 22 S Val( 1S) 0.76324 0.01247 401 H 22 S Ryd( 2S) 0.00093 0.78197 402 H 22 S Ryd( 3S) 0.00013 2.03262 403 H 22 px Ryd( 2p) 0.00029 2.64824 404 H 22 py Ryd( 2p) 0.00013 2.16914 405 H 22 pz Ryd( 2p) 0.00016 2.22452 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 15 Population inversion found on atom C 16 Population inversion found on atom O 19 Population inversion found on atom O 20 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.47443 1.99923 4.45944 0.01576 6.47443 C 2 0.72467 1.99936 3.23984 0.03614 5.27533 N 3 -0.53167 1.99914 5.50555 0.02698 7.53167 C 4 0.14058 1.99893 3.83691 0.02357 5.85942 C 5 -0.18748 1.99904 4.17022 0.01823 6.18748 C 6 -0.19442 1.99915 4.17564 0.01962 6.19442 C 7 -0.19658 1.99915 4.17756 0.01987 6.19658 C 8 -0.19442 1.99915 4.17564 0.01962 6.19442 C 9 -0.18748 1.99904 4.17022 0.01823 6.18748 H 10 0.22220 0.00000 0.77633 0.00147 0.77780 H 11 0.20877 0.00000 0.78988 0.00135 0.79123 H 12 0.20730 0.00000 0.79143 0.00127 0.79270 H 13 0.20877 0.00000 0.78988 0.00135 0.79123 H 14 0.22220 0.00000 0.77633 0.00147 0.77780 C 15 0.72467 1.99936 3.23984 0.03614 5.27533 C 16 -0.47443 1.99923 4.45944 0.01576 6.47443 H 17 0.23512 0.00000 0.76324 0.00164 0.76488 H 18 0.23427 0.00000 0.76404 0.00169 0.76573 O 19 -0.57852 1.99973 6.55043 0.02835 8.57852 O 20 -0.57852 1.99973 6.55043 0.02835 8.57852 H 21 0.23427 0.00000 0.76404 0.00169 0.76573 H 22 0.23512 0.00000 0.76324 0.00164 0.76488 ======================================================================= * Total * -0.00000 25.99025 65.68958 0.32017 92.00000 Natural Population -------------------------------------------------------- Core 25.99025 ( 99.9625% of 26) Valence 65.68958 ( 99.5297% of 66) Natural Minimal Basis 91.67983 ( 99.6520% of 92) Natural Rydberg Basis 0.32017 ( 0.3480% of 92) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.41)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.78)2p( 2.46)4p( 0.02) N 3 [core]2S( 1.24)2p( 4.27)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.83)2p( 3.01)4p( 0.02) C 5 [core]2S( 0.94)2p( 3.23)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 9 [core]2S( 0.94)2p( 3.23)4p( 0.01) H 10 1S( 0.78) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.78) C 15 [core]2S( 0.78)2p( 2.46)4p( 0.02) C 16 [core]2S( 1.05)2p( 3.41)3d( 0.01)4p( 0.01) H 17 1S( 0.76) H 18 1S( 0.76) O 19 [core]2S( 1.69)2p( 4.86)3p( 0.01)3d( 0.02) O 20 [core]2S( 1.69)2p( 4.86)3p( 0.01)3d( 0.02) H 21 1S( 0.76) H 22 1S( 0.76) 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 87.11463 4.88537 13 27 0 6 8 7 0.44 2(2) 1.90 87.11463 4.88537 13 27 0 6 8 7 0.44 3(1) 1.80 87.76098 4.23902 13 25 0 8 4 7 0.44 4(2) 1.80 87.76098 4.23902 13 25 0 8 4 7 0.44 5(1) 1.70 87.41477 4.58523 13 25 0 8 4 7 0.75 6(2) 1.70 87.76098 4.23902 13 25 0 8 4 7 0.44 7(3) 1.70 87.76098 4.23902 13 25 0 8 4 7 0.44 8(1) 1.60 89.70026 2.29974 13 28 0 5 0 7 0.44 9(2) 1.60 89.70026 2.29974 13 28 0 5 0 7 0.44 10(1) 1.50 89.70026 2.29974 13 28 0 5 0 7 0.44 11(2) 1.50 89.70026 2.29974 13 28 0 5 0 7 0.44 12(1) 1.60 89.70026 2.29974 13 28 0 5 0 7 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 25.99025 ( 99.963% of 26) Valence Lewis 63.71001 ( 96.530% of 66) ================== ============================ Total Lewis 89.70026 ( 97.500% of 92) ----------------------------------------------------- Valence non-Lewis 2.10324 ( 2.286% of 92) Rydberg non-Lewis 0.19651 ( 0.214% of 92) ================== ============================ Total non-Lewis 2.29974 ( 2.500% of 92) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97733) BD ( 1) C 1 - C 2 ( 51.03%) 0.7144* C 1 s( 25.07%)p 2.98( 74.77%)d 0.01( 0.16%) -0.0003 -0.5006 -0.0013 0.0061 0.0003 0.1878 -0.0200 -0.0020 -0.0013 -0.1622 0.0155 0.0021 0.0011 0.8279 0.0025 -0.0074 -0.0017 0.0045 -0.0028 -0.0068 -0.0036 0.0061 0.0030 -0.0005 0.0004 -0.0383 0.0010 ( 48.97%) 0.6998* C 2 s( 36.21%)p 1.76( 63.75%)d 0.00( 0.04%) 0.0001 -0.6012 -0.0256 -0.0019 -0.0018 -0.1104 -0.0223 0.0071 0.0010 0.0985 0.0212 -0.0057 -0.0006 -0.7838 -0.0137 0.0079 0.0024 -0.0054 -0.0017 -0.0094 0.0007 0.0077 -0.0008 0.0010 0.0005 -0.0141 0.0043 2. (1.98078) BD ( 1) C 1 - C 16 ( 50.00%) 0.7071* C 1 s( 27.95%)p 2.57( 71.91%)d 0.00( 0.13%) -0.0000 0.5283 0.0213 -0.0010 0.0003 0.6468 -0.0079 -0.0080 0.0007 -0.5438 0.0060 0.0068 -0.0006 0.0657 -0.0224 0.0025 0.0015 -0.0311 0.0020 -0.0109 0.0051 0.0091 -0.0043 0.0055 -0.0004 -0.0084 -0.0044 ( 50.00%) 0.7071* C 16 s( 27.95%)p 2.57( 71.91%)d 0.00( 0.13%) -0.0000 0.5283 0.0213 -0.0010 0.0003 -0.6468 0.0079 0.0080 -0.0007 0.5438 -0.0060 -0.0068 0.0006 0.0657 -0.0224 0.0025 0.0015 -0.0311 0.0020 0.0109 -0.0051 -0.0091 0.0043 0.0055 -0.0004 -0.0084 -0.0044 3. (1.96871) BD ( 1) C 1 - H 21 ( 61.53%) 0.7844* C 1 s( 23.50%)p 3.25( 76.42%)d 0.00( 0.08%) 0.0001 -0.4847 0.0094 -0.0037 -0.0001 -0.1985 -0.0117 -0.0012 -0.0021 -0.7538 -0.0092 -0.0044 -0.0003 -0.3953 0.0071 -0.0061 -0.0007 -0.0127 -0.0011 -0.0033 -0.0008 -0.0092 -0.0087 0.0188 0.0039 0.0073 0.0019 ( 38.47%) 0.6203* H 21 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0009 -0.0002 0.0019 0.0167 0.0066 4. (1.96863) BD ( 1) C 1 - H 22 ( 61.56%) 0.7846* C 1 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.08%) 0.0001 -0.4843 0.0094 -0.0038 -0.0001 0.7105 0.0071 0.0045 -0.0000 0.3283 0.0132 0.0018 0.0022 -0.3894 0.0072 -0.0061 -0.0007 -0.0182 -0.0026 0.0084 0.0083 0.0045 0.0024 -0.0135 -0.0032 0.0077 0.0019 ( 38.44%) 0.6200* H 22 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0008 -0.0003 -0.0162 -0.0047 0.0064 5. (1.98307) BD ( 1) C 2 - N 3 ( 35.46%) 0.5955* C 2 s( 29.59%)p 2.38( 70.30%)d 0.00( 0.10%) 0.0001 0.5440 0.0022 0.0009 -0.0009 0.4925 -0.0105 -0.0033 -0.0028 -0.4131 0.0096 0.0023 0.0024 -0.5378 0.0177 0.0018 0.0049 -0.0139 0.0060 -0.0215 0.0039 0.0178 -0.0040 0.0022 -0.0010 -0.0016 -0.0011 ( 64.54%) 0.8034* N 3 s( 32.17%)p 2.10( 67.71%)d 0.00( 0.12%) -0.0002 0.5672 0.0009 -0.0002 -0.0001 -0.5428 0.0057 -0.0055 -0.0007 0.4524 0.0012 0.0023 0.0004 0.4214 0.0069 -0.0051 -0.0011 -0.0236 -0.0002 -0.0187 -0.0029 0.0141 0.0033 0.0034 0.0002 0.0047 -0.0032 6. (1.99458) BD ( 1) C 2 - O 20 ( 35.02%) 0.5918* C 2 s( 34.14%)p 1.93( 65.76%)d 0.00( 0.10%) -0.0000 0.5827 -0.0432 -0.0027 -0.0024 -0.5737 0.0444 0.0059 -0.0010 0.4804 -0.0364 -0.0050 0.0007 -0.3067 0.0149 0.0020 0.0018 -0.0209 0.0056 0.0149 -0.0041 -0.0129 0.0032 0.0036 -0.0008 -0.0090 0.0027 ( 64.98%) 0.8061* O 20 s( 42.56%)p 1.34( 56.92%)d 0.01( 0.52%) 0.0000 0.6522 0.0143 -0.0047 -0.0001 0.5344 -0.0086 0.0025 -0.0013 -0.4608 0.0082 -0.0018 0.0010 0.2666 -0.0062 -0.0001 -0.0002 -0.0539 -0.0033 0.0311 0.0022 -0.0267 -0.0019 0.0088 0.0005 -0.0237 -0.0015 7. (1.98938) BD ( 2) C 2 - O 20 ( 30.89%) 0.5558* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.14%) 0.0000 0.0033 0.0026 0.0003 0.0004 0.6418 0.0177 0.0108 0.0088 0.7651 0.0230 0.0127 0.0114 0.0034 -0.0028 0.0014 -0.0021 -0.0062 -0.0006 -0.0109 -0.0013 -0.0124 -0.0016 -0.0336 -0.0000 -0.0004 -0.0001 ( 69.11%) 0.8313* O 20 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0013 0.0002 0.0009 0.0000 0.6473 -0.0095 0.0017 -0.0014 0.7594 -0.0105 0.0011 -0.0018 0.0117 -0.0001 0.0003 -0.0002 0.0100 -0.0000 0.0147 0.0002 0.0159 0.0003 0.0581 0.0008 0.0001 -0.0000 8. (1.98340) BD ( 1) N 3 - C 4 ( 63.60%) 0.7975* N 3 s( 35.52%)p 1.81( 64.42%)d 0.00( 0.06%) 0.0001 -0.5959 -0.0021 -0.0065 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8026 -0.0010 -0.0078 0.0011 0.0077 -0.0029 0.0000 -0.0000 -0.0000 0.0000 -0.0018 0.0008 -0.0228 -0.0052 ( 36.40%) 0.6033* C 4 s( 25.61%)p 2.90( 74.31%)d 0.00( 0.08%) 0.0001 -0.5059 0.0097 0.0026 0.0008 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.8619 0.0151 0.0040 0.0024 0.0017 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0018 0.0024 -0.0255 0.0132 9. (1.98307) BD ( 1) N 3 - C 15 ( 64.54%) 0.8034* N 3 s( 32.17%)p 2.10( 67.71%)d 0.00( 0.12%) -0.0002 0.5672 0.0009 -0.0002 -0.0001 0.5428 -0.0057 0.0055 0.0007 -0.4524 -0.0012 -0.0023 -0.0004 0.4214 0.0069 -0.0051 -0.0011 -0.0236 -0.0002 0.0187 0.0029 -0.0141 -0.0033 0.0034 0.0002 0.0047 -0.0032 ( 35.46%) 0.5955* C 15 s( 29.59%)p 2.38( 70.30%)d 0.00( 0.10%) 0.0001 0.5440 0.0022 0.0009 -0.0009 -0.4925 0.0105 0.0033 0.0028 0.4131 -0.0096 -0.0023 -0.0024 -0.5378 0.0177 0.0018 0.0049 -0.0139 0.0060 0.0215 -0.0039 -0.0178 0.0040 0.0022 -0.0010 -0.0016 -0.0011 10. (1.97194) BD ( 1) C 4 - C 5 ( 51.18%) 0.7154* C 4 s( 37.12%)p 1.69( 62.81%)d 0.00( 0.07%) 0.0000 -0.6093 -0.0011 -0.0007 -0.0003 -0.0096 -0.0054 0.0010 0.0004 0.7068 -0.0075 0.0028 -0.0018 0.3578 0.0167 0.0006 -0.0032 0.0007 0.0009 -0.0014 -0.0005 -0.0115 0.0074 0.0195 0.0054 0.0007 -0.0085 ( 48.82%) 0.6987* C 5 s( 34.87%)p 1.86( 65.00%)d 0.00( 0.13%) -0.0001 -0.5905 0.0048 -0.0003 -0.0018 -0.0106 -0.0009 -0.0001 -0.0003 -0.6832 -0.0066 0.0107 -0.0027 -0.4269 0.0269 0.0045 0.0018 -0.0003 -0.0000 -0.0005 0.0001 -0.0142 -0.0104 0.0304 0.0003 -0.0025 0.0054 11. (1.66348) BD ( 2) C 4 - C 5 ( 52.49%) 0.7245* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 -0.0054 0.0005 -0.0001 0.0002 0.9997 0.0145 0.0009 0.0062 0.0069 -0.0026 -0.0010 0.0068 0.0042 -0.0008 0.0003 -0.0007 -0.0079 0.0039 -0.0120 -0.0008 -0.0006 -0.0007 -0.0008 -0.0008 -0.0000 -0.0004 ( 47.51%) 0.6893* C 5 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0000 -0.0088 -0.0034 -0.0011 -0.0005 0.9996 0.0055 0.0097 0.0039 -0.0082 0.0015 0.0024 0.0003 0.0004 -0.0009 -0.0021 -0.0015 0.0209 0.0042 -0.0007 0.0015 -0.0005 0.0002 -0.0007 0.0009 0.0019 -0.0007 12. (1.97185) BD ( 1) C 4 - C 9 ( 51.18%) 0.7154* C 4 s( 37.11%)p 1.69( 62.82%)d 0.00( 0.07%) -0.0000 0.6092 0.0011 0.0007 0.0003 -0.0001 -0.0052 0.0010 0.0004 0.7069 -0.0076 0.0028 -0.0018 -0.3578 -0.0168 -0.0005 0.0032 -0.0008 -0.0008 -0.0016 -0.0005 -0.0115 0.0073 -0.0195 -0.0054 -0.0007 0.0085 ( 48.82%) 0.6987* C 9 s( 34.87%)p 1.86( 65.00%)d 0.00( 0.13%) 0.0001 0.5905 -0.0048 0.0003 0.0018 -0.0103 -0.0009 -0.0001 -0.0003 -0.6832 -0.0066 0.0107 -0.0027 0.4269 -0.0269 -0.0045 -0.0018 0.0003 -0.0000 -0.0004 0.0001 -0.0142 -0.0104 -0.0304 -0.0003 0.0025 -0.0054 13. (1.97574) BD ( 1) C 5 - C 6 ( 50.48%) 0.7105* C 5 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.10%) -0.0001 0.6010 -0.0172 -0.0007 -0.0004 0.0053 -0.0004 0.0002 0.0002 -0.0220 0.0403 -0.0043 0.0013 -0.7969 0.0149 0.0087 0.0001 0.0001 0.0001 -0.0002 -0.0002 -0.0074 0.0013 -0.0142 0.0074 0.0248 0.0094 ( 49.52%) 0.7037* C 6 s( 35.54%)p 1.81( 64.34%)d 0.00( 0.12%) 0.0001 0.5961 -0.0096 -0.0004 0.0007 0.0013 0.0004 -0.0003 -0.0002 -0.0261 0.0407 0.0046 0.0020 0.8004 -0.0174 0.0128 0.0017 0.0001 -0.0000 -0.0002 0.0002 0.0056 -0.0020 -0.0139 0.0092 0.0281 0.0073 14. (1.97694) BD ( 1) C 5 - H 14 ( 61.11%) 0.7817* C 5 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0004 -0.5366 -0.0179 0.0000 0.0011 0.0014 0.0039 0.0024 0.0006 0.7286 0.0075 0.0035 -0.0013 -0.4245 -0.0104 0.0021 0.0029 -0.0007 0.0008 0.0010 -0.0006 0.0128 0.0098 0.0113 0.0051 -0.0041 0.0050 ( 38.89%) 0.6236* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0004 0.0019 -0.0173 0.0110 15. (1.97904) BD ( 1) C 6 - C 7 ( 50.09%) 0.7078* C 6 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0001 0.5991 -0.0135 -0.0009 -0.0006 0.0015 0.0001 0.0000 0.0001 0.6766 0.0037 0.0127 0.0013 -0.4240 0.0444 -0.0020 0.0012 -0.0000 0.0000 0.0002 -0.0001 -0.0120 -0.0098 -0.0290 0.0020 0.0010 -0.0052 ( 49.91%) 0.7065* C 7 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0001 0.5971 -0.0117 -0.0006 0.0001 0.0010 -0.0001 0.0000 -0.0001 -0.7058 0.0372 0.0084 0.0001 0.3766 0.0253 -0.0102 0.0017 0.0000 -0.0000 0.0000 0.0000 -0.0176 -0.0080 -0.0246 0.0012 0.0092 -0.0083 16. (1.65792) BD ( 2) C 6 - C 7 ( 50.13%) 0.7080* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0020 -0.0010 -0.0002 -0.0001 0.9996 0.0158 -0.0163 0.0013 -0.0005 0.0002 -0.0001 -0.0000 -0.0002 -0.0004 -0.0001 0.0000 0.0152 0.0063 0.0030 -0.0023 -0.0001 0.0002 -0.0003 0.0002 0.0003 -0.0002 ( 49.87%) 0.7062* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.9996 0.0181 0.0160 0.0022 0.0014 -0.0000 -0.0002 -0.0001 0.0002 0.0001 0.0001 0.0001 -0.0058 -0.0049 0.0152 0.0035 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0001 17. (1.97894) BD ( 1) C 6 - H 13 ( 60.49%) 0.7777* C 6 s( 28.42%)p 2.52( 71.54%)d 0.00( 0.04%) 0.0004 -0.5327 -0.0193 -0.0011 0.0000 -0.0006 0.0005 0.0000 0.0001 0.7340 0.0141 -0.0016 -0.0018 0.4200 0.0076 -0.0022 -0.0009 -0.0002 0.0001 0.0001 -0.0000 -0.0135 -0.0091 0.0105 0.0062 0.0037 0.0027 ( 39.51%) 0.6286* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 0.0001 -0.0179 -0.0099 18. (1.97904) BD ( 1) C 7 - C 8 ( 49.91%) 0.7065* C 7 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0001 0.5971 -0.0117 -0.0006 0.0001 -0.0011 0.0001 -0.0000 0.0001 0.7058 -0.0372 -0.0084 -0.0001 0.3766 0.0252 -0.0102 0.0017 0.0000 -0.0000 -0.0000 -0.0000 0.0176 0.0080 -0.0246 0.0012 0.0092 -0.0083 ( 50.09%) 0.7078* C 8 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0001 0.5991 -0.0135 -0.0009 -0.0006 -0.0007 -0.0001 -0.0001 -0.0001 -0.6767 -0.0037 -0.0127 -0.0013 -0.4240 0.0444 -0.0020 0.0012 -0.0001 0.0000 -0.0002 0.0001 0.0120 0.0098 -0.0290 0.0020 0.0010 -0.0052 19. (1.97944) BD ( 1) C 7 - H 12 ( 60.42%) 0.7773* C 7 s( 28.54%)p 2.50( 71.41%)d 0.00( 0.05%) 0.0004 -0.5339 -0.0194 -0.0011 0.0003 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8449 0.0163 0.0027 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0025 -0.0013 -0.0181 -0.0107 ( 39.58%) 0.6291* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0010 -0.0000 -0.0000 -0.0206 20. (1.97574) BD ( 1) C 8 - C 9 ( 49.52%) 0.7037* C 8 s( 35.54%)p 1.81( 64.34%)d 0.00( 0.12%) 0.0001 0.5961 -0.0096 -0.0004 0.0007 -0.0007 -0.0003 0.0003 0.0002 0.0261 -0.0407 -0.0046 -0.0020 0.8004 -0.0174 0.0128 0.0017 0.0001 -0.0000 0.0002 -0.0002 -0.0056 0.0020 -0.0139 0.0092 0.0281 0.0073 ( 50.48%) 0.7105* C 9 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.10%) -0.0001 0.6010 -0.0172 -0.0007 -0.0004 -0.0051 0.0004 -0.0002 -0.0002 0.0220 -0.0403 0.0043 -0.0013 -0.7969 0.0149 0.0087 0.0001 0.0001 0.0001 0.0002 0.0002 0.0074 -0.0013 -0.0142 0.0074 0.0248 0.0094 21. (1.65836) BD ( 2) C 8 - C 9 ( 50.46%) 0.7104* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0007 0.0019 0.0005 0.0004 0.9995 0.0172 -0.0164 0.0025 -0.0008 0.0010 -0.0009 -0.0001 0.0006 0.0012 -0.0004 -0.0005 -0.0099 -0.0011 0.0140 0.0051 -0.0004 0.0002 0.0009 -0.0005 -0.0001 0.0002 ( 49.54%) 0.7038* C 9 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 0.0088 0.0040 0.0015 0.0004 0.9996 0.0100 0.0160 0.0023 -0.0076 0.0004 0.0016 0.0002 -0.0001 0.0011 0.0023 0.0005 -0.0128 -0.0004 -0.0100 -0.0085 -0.0004 -0.0000 0.0007 -0.0005 -0.0021 0.0012 22. (1.97894) BD ( 1) C 8 - H 11 ( 60.49%) 0.7777* C 8 s( 28.42%)p 2.52( 71.54%)d 0.00( 0.04%) -0.0004 0.5327 0.0193 0.0011 -0.0000 0.0004 0.0005 0.0000 0.0001 0.7340 0.0141 -0.0016 -0.0018 -0.4200 -0.0076 0.0022 0.0009 0.0002 -0.0001 0.0001 -0.0000 -0.0135 -0.0091 -0.0105 -0.0062 -0.0037 -0.0027 ( 39.51%) 0.6286* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 0.0001 -0.0179 0.0099 23. (1.97694) BD ( 1) C 9 - H 10 ( 61.11%) 0.7817* C 9 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.05%) -0.0004 0.5366 0.0179 -0.0000 -0.0011 0.0008 0.0039 0.0023 0.0006 0.7286 0.0075 0.0035 -0.0013 0.4245 0.0104 -0.0021 -0.0029 0.0007 -0.0008 0.0010 -0.0006 0.0128 0.0098 -0.0113 -0.0051 0.0041 -0.0050 ( 38.89%) 0.6236* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0004 0.0019 -0.0173 -0.0110 24. (1.97733) BD ( 1) C 15 - C 16 ( 48.97%) 0.6998* C 15 s( 36.21%)p 1.76( 63.75%)d 0.00( 0.04%) -0.0001 0.6012 0.0256 0.0019 0.0018 -0.1104 -0.0223 0.0071 0.0010 0.0985 0.0212 -0.0057 -0.0006 0.7838 0.0137 -0.0079 -0.0024 0.0054 0.0017 -0.0094 0.0007 0.0077 -0.0008 -0.0010 -0.0005 0.0141 -0.0043 ( 51.03%) 0.7144* C 16 s( 25.07%)p 2.98( 74.77%)d 0.01( 0.16%) 0.0003 0.5006 0.0013 -0.0061 -0.0003 0.1878 -0.0200 -0.0020 -0.0013 -0.1622 0.0155 0.0021 0.0011 -0.8279 -0.0025 0.0074 0.0017 -0.0045 0.0028 -0.0068 -0.0036 0.0061 0.0030 0.0005 -0.0004 0.0383 -0.0010 25. (1.99458) BD ( 1) C 15 - O 19 ( 35.02%) 0.5918* C 15 s( 34.14%)p 1.93( 65.76%)d 0.00( 0.10%) 0.0000 -0.5827 0.0432 0.0027 0.0024 -0.5737 0.0444 0.0059 -0.0010 0.4804 -0.0364 -0.0050 0.0007 0.3067 -0.0149 -0.0020 -0.0018 0.0209 -0.0056 0.0149 -0.0041 -0.0129 0.0032 -0.0036 0.0008 0.0090 -0.0027 ( 64.98%) 0.8061* O 19 s( 42.56%)p 1.34( 56.92%)d 0.01( 0.52%) -0.0000 -0.6522 -0.0143 0.0047 0.0001 0.5344 -0.0086 0.0025 -0.0013 -0.4608 0.0082 -0.0018 0.0010 -0.2666 0.0062 0.0001 0.0002 0.0539 0.0033 0.0311 0.0022 -0.0267 -0.0019 -0.0088 -0.0005 0.0237 0.0015 26. (1.98938) BD ( 2) C 15 - O 19 ( 30.89%) 0.5558* C 15 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.14%) -0.0000 -0.0033 -0.0026 -0.0003 -0.0004 0.6418 0.0177 0.0108 0.0088 0.7651 0.0230 0.0127 0.0114 -0.0034 0.0028 -0.0014 0.0021 0.0062 0.0006 -0.0109 -0.0013 -0.0124 -0.0016 0.0336 0.0000 0.0004 0.0001 ( 69.11%) 0.8313* O 19 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0013 -0.0002 -0.0009 -0.0000 0.6473 -0.0095 0.0017 -0.0014 0.7594 -0.0105 0.0011 -0.0018 -0.0117 0.0001 -0.0003 0.0002 -0.0100 0.0000 0.0147 0.0002 0.0159 0.0003 -0.0581 -0.0008 -0.0001 0.0000 27. (1.96863) BD ( 1) C 16 - H 17 ( 61.56%) 0.7846* C 16 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.08%) -0.0001 0.4843 -0.0094 0.0038 0.0001 0.7105 0.0071 0.0045 -0.0000 0.3283 0.0132 0.0018 0.0022 0.3894 -0.0072 0.0061 0.0007 0.0182 0.0026 0.0084 0.0083 0.0045 0.0024 0.0135 0.0032 -0.0077 -0.0019 ( 38.44%) 0.6200* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0008 0.0003 -0.0162 -0.0047 -0.0064 28. (1.96871) BD ( 1) C 16 - H 18 ( 61.53%) 0.7844* C 16 s( 23.50%)p 3.25( 76.42%)d 0.00( 0.08%) -0.0001 0.4847 -0.0094 0.0037 0.0001 -0.1985 -0.0117 -0.0012 -0.0021 -0.7538 -0.0092 -0.0044 -0.0003 0.3953 -0.0071 0.0061 0.0007 0.0127 0.0011 -0.0033 -0.0008 -0.0092 -0.0087 -0.0188 -0.0039 -0.0073 -0.0019 ( 38.47%) 0.6203* H 18 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0009 0.0002 0.0019 0.0167 -0.0066 29. (1.99923) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 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 30. (1.99936) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 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 31. (1.99914) CR ( 1) N 3 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 32. (1.99893) CR ( 1) C 4 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 0.0001 -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. (1.99904) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -0.0000 -0.0000 0.0000 0.0001 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. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0003 -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 35. (1.99915) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99916) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0003 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 37. (1.99904) CR ( 1) C 9 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 38. (1.99936) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 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. (1.99923) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -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 40. (1.99973) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 41. (1.99973) CR ( 1) O 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 42. (1.60206) LP ( 1) N 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6400 -0.0012 0.0034 0.0004 0.7680 0.0034 0.0007 0.0005 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0152 -0.0038 0.0177 -0.0022 -0.0000 -0.0000 -0.0000 0.0000 43. (1.97836) LP ( 1) O 19 s( 57.41%)p 0.74( 42.48%)d 0.00( 0.11%) -0.0005 0.7577 -0.0080 0.0027 0.0001 0.4624 -0.0001 0.0025 0.0030 -0.3965 -0.0002 -0.0019 -0.0026 -0.2317 0.0033 0.0020 -0.0020 0.0261 0.0004 0.0137 0.0003 -0.0115 -0.0003 -0.0044 -0.0000 0.0089 -0.0001 44. (1.84967) LP ( 2) O 19 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.34%) 0.0000 -0.0011 0.0053 -0.0027 0.0001 -0.2761 -0.0025 0.0028 0.0001 0.2210 0.0025 -0.0012 -0.0004 -0.9334 -0.0146 0.0040 0.0002 -0.0193 0.0011 0.0337 -0.0018 -0.0284 0.0015 0.0039 -0.0002 -0.0328 0.0016 45. (1.97836) LP ( 1) O 20 s( 57.41%)p 0.74( 42.48%)d 0.00( 0.11%) -0.0005 0.7577 -0.0080 0.0027 0.0001 -0.4624 0.0001 -0.0025 -0.0030 0.3965 0.0002 0.0019 0.0026 -0.2317 0.0033 0.0020 -0.0020 0.0261 0.0004 -0.0137 -0.0003 0.0115 0.0003 -0.0044 -0.0000 0.0089 -0.0001 46. (1.84967) LP ( 2) O 20 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.34%) 0.0000 -0.0011 0.0053 -0.0027 0.0001 0.2761 0.0025 -0.0028 -0.0001 -0.2210 -0.0025 0.0012 0.0004 -0.9334 -0.0146 0.0040 0.0002 -0.0193 0.0011 -0.0337 0.0018 0.0284 -0.0015 0.0039 -0.0002 -0.0328 0.0016 47. (0.00268) RY*( 1) C 1 s( 0.90%)p99.86( 89.52%)d10.70( 9.59%) 0.0000 -0.0128 0.0747 -0.0545 -0.0156 0.0138 0.6581 0.1773 -0.0668 -0.0115 -0.5777 -0.1157 0.0569 0.0194 -0.2709 0.0418 -0.0045 0.1908 -0.1322 0.0460 0.1288 -0.0290 -0.1161 -0.0353 0.0311 0.0760 -0.0314 48. (0.00190) RY*( 2) C 1 s( 0.02%)p99.99( 85.20%)d99.99( 14.78%) 0.0000 -0.0003 0.0135 0.0042 -0.0000 -0.0104 0.5879 -0.1391 0.0569 -0.0141 0.6644 -0.1892 0.0787 0.0013 0.0042 0.0077 -0.0079 0.0151 -0.0634 -0.0859 0.1082 -0.1080 0.1226 0.0479 -0.3090 0.0003 -0.0035 49. (0.00133) RY*( 3) C 1 s( 18.69%)p 4.03( 75.28%)d 0.32( 6.03%) 0.0000 0.0106 0.4062 0.1476 -0.0066 0.0014 0.2102 -0.1240 -0.0997 -0.0013 -0.1845 0.1200 0.0825 0.0140 0.7771 -0.1544 0.0101 -0.0907 -0.0052 -0.0083 -0.0942 0.0280 0.0748 0.0161 0.0047 0.1060 -0.1587 50. (0.00052) RY*( 4) C 1 s( 22.95%)p 0.69( 15.85%)d 2.67( 61.19%) -0.0000 -0.0007 0.3760 0.2967 0.0095 -0.0115 -0.0296 -0.1081 -0.0894 0.0136 -0.0299 0.0163 0.0617 -0.0043 -0.1348 0.3143 -0.1253 -0.2716 -0.0240 0.3753 0.0484 -0.4438 -0.0220 0.0712 0.0058 -0.3813 0.2156 51. (0.00037) RY*( 5) C 1 s( 0.22%)p98.19( 21.47%)d99.99( 78.31%) -0.0000 -0.0007 0.0106 0.0453 0.0044 -0.0154 0.1587 0.1753 0.0662 -0.0155 0.1859 0.3310 0.0861 -0.0012 -0.0349 0.0338 -0.0020 -0.0672 -0.0012 0.6106 -0.0494 0.6049 -0.0654 -0.1716 0.0025 -0.0443 0.0404 52. (0.00022) RY*( 6) C 1 s( 29.26%)p 1.47( 43.06%)d 0.95( 27.69%) -0.0000 -0.0068 0.4797 -0.2414 0.0647 -0.0285 0.0189 -0.2072 0.2903 0.0220 -0.0132 0.1324 -0.2128 -0.0016 -0.2628 -0.3939 -0.1203 -0.2841 0.0234 -0.2416 0.1857 0.1820 -0.1887 -0.0498 -0.0063 -0.1764 -0.0183 53. (0.00019) RY*( 7) C 1 s( 8.71%)p 4.89( 42.61%)d 5.59( 48.68%) 0.0000 -0.0117 -0.0522 0.2875 -0.0399 -0.0161 -0.0276 -0.2094 -0.4058 0.0071 0.0308 0.0735 0.3318 0.0063 -0.2895 0.0397 -0.1212 -0.3621 0.0033 -0.1808 0.0038 0.0872 -0.1074 -0.2350 0.0036 0.2575 -0.4270 54. (0.00017) RY*( 8) C 1 s( 5.41%)p 1.87( 10.10%)d15.62( 84.50%) 0.0000 -0.0041 0.1943 0.1260 -0.0212 -0.0001 -0.0899 0.2164 -0.0988 0.0186 0.0700 0.0812 0.0850 0.0021 -0.1126 0.0579 -0.0345 0.0667 -0.0236 -0.0559 0.2662 0.2167 0.0754 0.8213 0.0459 0.1110 -0.1563 55. (0.00014) RY*( 9) C 1 s( 22.22%)p 2.10( 46.56%)d 1.41( 31.22%) 0.0000 0.0019 0.4342 0.1809 -0.0306 -0.0065 -0.1961 0.4199 0.0292 -0.0027 0.1848 -0.3740 -0.0546 0.0022 0.0648 0.2483 0.0837 0.1601 -0.1026 -0.1580 0.1534 0.1244 -0.2760 -0.3392 0.0034 0.1439 0.0127 56. (0.00009) RY*(10) C 1 s( 4.07%)p19.84( 80.79%)d 3.72( 15.14%) 57. (0.00004) RY*(11) C 1 s( 0.39%)p71.16( 27.41%)d99.99( 72.21%) 58. (0.00004) RY*(12) C 1 s( 14.59%)p 2.57( 37.57%)d 3.28( 47.84%) 59. (0.00003) RY*(13) C 1 s( 7.16%)p 4.34( 31.06%)d 8.62( 61.77%) 60. (0.00003) RY*(14) C 1 s( 2.37%)p11.86( 28.07%)d29.39( 69.56%) 61. (0.00001) RY*(15) C 1 s( 1.96%)p23.34( 45.86%)d26.55( 52.17%) 62. (0.00000) RY*(16) C 1 s( 47.36%)p 0.88( 41.85%)d 0.23( 10.79%) 63. (0.00001) RY*(17) C 1 s( 3.75%)p15.44( 57.86%)d10.25( 38.39%) 64. (0.00000) RY*(18) C 1 s( 5.52%)p15.92( 87.95%)d 1.18( 6.53%) 65. (0.00000) RY*(19) C 1 s( 2.76%)p 3.53( 9.74%)d31.70( 87.50%) 66. (0.00000) RY*(20) C 1 s( 0.47%)p25.96( 12.25%)d99.99( 87.28%) 67. (0.00000) RY*(21) C 1 s( 98.09%)p 0.02( 1.54%)d 0.00( 0.37%) 68. (0.00000) RY*(22) C 1 s( 3.13%)p 2.83( 8.86%)d28.10( 88.01%) 69. (0.01606) RY*( 1) C 2 s( 11.98%)p 7.33( 87.75%)d 0.02( 0.27%) 0.0000 0.0506 0.3414 0.0077 -0.0244 -0.0425 -0.6523 -0.0016 0.0121 0.0316 0.5599 -0.0072 -0.0108 0.0013 -0.3678 0.0103 0.0095 -0.0298 0.0006 -0.0037 0.0111 0.0028 -0.0096 0.0121 0.0047 -0.0373 -0.0056 70. (0.00552) RY*( 2) C 2 s( 5.44%)p12.47( 67.84%)d 4.91( 26.72%) -0.0000 0.0054 0.2192 -0.0791 0.0103 0.0166 0.2928 0.0899 -0.0105 -0.0155 -0.2286 -0.0930 0.0090 -0.0288 -0.7146 -0.0999 0.0387 0.1604 -0.0525 0.3162 -0.0402 -0.2767 0.0352 -0.0081 0.0139 0.2428 -0.0061 71. (0.00223) RY*( 3) C 2 s( 0.14%)p78.69( 11.07%)d99.99( 88.79%) -0.0000 0.0000 0.0354 -0.0019 0.0121 -0.0261 0.0809 0.1579 0.1136 -0.0302 0.1201 0.1623 0.1460 -0.0031 0.0401 -0.0313 -0.0011 -0.1319 -0.0469 0.1127 0.0477 0.0356 0.0663 -0.9020 -0.1800 0.0400 -0.0030 72. (0.00193) RY*( 4) C 2 s( 2.57%)p17.54( 45.05%)d20.39( 52.38%) -0.0000 -0.0023 0.1538 -0.0441 -0.0091 0.0006 -0.2068 0.0937 0.0103 0.0099 0.0622 -0.0983 -0.0409 -0.0222 0.5272 -0.3118 0.0889 0.2751 -0.0631 0.3748 -0.0159 -0.3106 -0.0015 0.0369 0.0143 0.4529 0.0166 73. (0.00137) RY*( 5) C 2 s( 60.11%)p 0.29( 17.45%)d 0.37( 22.44%) 0.0000 -0.0043 0.7743 -0.0373 0.0151 -0.0289 0.2394 -0.1782 0.1142 0.0193 -0.0872 0.1099 -0.1267 -0.0259 0.1542 0.0761 0.0719 0.1941 0.0994 -0.3438 0.0001 0.2120 -0.0071 -0.0356 -0.0069 0.0901 -0.0653 74. (0.00099) RY*( 6) C 2 s( 0.85%)p74.17( 63.03%)d42.51( 36.12%) 0.0000 0.0001 0.0911 0.0078 0.0115 0.0151 -0.4179 0.2080 -0.0593 0.0225 -0.5595 0.2868 -0.1055 -0.0038 -0.0272 0.0308 0.0043 0.0112 -0.0036 0.3288 0.0983 0.4594 0.1147 0.0459 -0.1235 -0.0417 -0.0055 75. (0.00043) RY*( 7) C 2 s( 17.82%)p 1.85( 33.03%)d 2.76( 49.15%) -0.0000 -0.0113 0.3045 -0.2909 0.0261 0.0052 0.0814 0.1716 -0.1382 -0.0047 -0.0605 -0.1237 0.0935 0.0012 0.1088 -0.4569 0.1636 -0.3735 -0.0518 0.0923 -0.0023 -0.1242 -0.0156 0.0733 0.0117 -0.5608 0.0717 76. (0.00022) RY*( 8) C 2 s( 1.33%)p35.86( 47.78%)d38.19( 50.89%) -0.0000 -0.0011 0.0871 0.0373 0.0659 0.0048 -0.3587 -0.1241 -0.0804 -0.0006 -0.4525 -0.1212 -0.1360 -0.0045 0.0377 0.2337 -0.1823 -0.0501 0.0180 -0.2515 -0.0953 -0.5851 -0.1400 -0.2287 -0.0532 -0.1286 0.0055 77. (0.00010) RY*( 9) C 2 s( 8.17%)p 9.36( 76.46%)d 1.88( 15.37%) 78. (0.00008) RY*(10) C 2 s( 23.28%)p 0.31( 7.31%)d 2.98( 69.41%) 79. (0.00005) RY*(11) C 2 s( 12.77%)p 4.77( 60.94%)d 2.06( 26.29%) 80. (0.00003) RY*(12) C 2 s( 14.89%)p 5.05( 75.15%)d 0.67( 9.97%) 81. (0.00002) RY*(13) C 2 s( 0.30%)p99.99( 65.81%)d99.99( 33.89%) 82. (0.00002) RY*(14) C 2 s( 0.27%)p99.99( 84.03%)d57.48( 15.70%) 83. (0.00002) RY*(15) C 2 s( 4.98%)p13.20( 65.79%)d 5.87( 29.23%) 84. (0.00001) RY*(16) C 2 s( 1.00%)p 7.21( 7.23%)d91.47( 91.77%) 85. (0.00000) RY*(17) C 2 s( 68.10%)p 0.13( 8.81%)d 0.34( 23.09%) 86. (0.00000) RY*(18) C 2 s( 1.18%)p12.89( 15.26%)d70.56( 83.56%) 87. (0.00001) RY*(19) C 2 s( 2.04%)p 5.03( 10.27%)d42.98( 87.69%) 88. (0.00001) RY*(20) C 2 s( 1.42%)p11.11( 15.80%)d58.22( 82.78%) 89. (0.00001) RY*(21) C 2 s( 58.05%)p 0.55( 31.95%)d 0.17( 10.00%) 90. (0.00000) RY*(22) C 2 s( 3.37%)p 0.75( 2.53%)d27.94( 94.10%) 91. (0.00696) RY*( 1) N 3 s( 0.00%)p 1.00( 97.52%)d 0.03( 2.48%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0876 -0.2251 -0.0041 -0.0072 0.9500 -0.1198 0.0039 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0782 -0.0423 0.1195 0.0512 0.0000 -0.0000 -0.0000 -0.0000 92. (0.00391) RY*( 2) N 3 s( 29.37%)p 2.28( 66.84%)d 0.13( 3.79%) 0.0000 -0.0000 0.4888 0.2341 -0.0032 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0039 -0.7871 -0.2182 0.0349 -0.0971 0.0823 0.0000 -0.0000 -0.0000 -0.0000 0.0509 -0.0039 0.0589 0.1250 93. (0.00370) RY*( 3) N 3 s( 0.00%)p 1.00( 95.27%)d 0.05( 4.73%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0012 0.8976 0.0442 0.0455 -0.0010 -0.1284 -0.3554 -0.0104 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.2022 0.0383 0.0032 -0.0705 0.0000 -0.0000 0.0000 0.0000 94. (0.00238) RY*( 4) N 3 s( 57.09%)p 0.29( 16.76%)d 0.46( 26.15%) 0.0000 0.0060 0.7351 -0.1746 0.0059 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0056 0.3034 0.2747 -0.0074 -0.0115 -0.0259 -0.0000 0.0000 -0.0000 -0.0000 -0.0151 0.0126 -0.5012 0.0955 95. (0.00112) RY*( 5) N 3 s( 40.58%)p 0.84( 33.95%)d 0.63( 25.47%) -0.0000 -0.0062 -0.2535 0.5844 0.0028 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.1025 0.5636 0.1062 -0.3865 0.0189 -0.0000 -0.0000 0.0000 0.0000 0.0373 -0.0329 -0.3191 0.0272 96. (0.00081) RY*( 6) N 3 s( 0.00%)p 1.00( 26.43%)d 2.78( 73.57%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0272 -0.3239 -0.0693 -0.0634 0.0156 -0.0563 -0.3756 0.0733 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7849 0.0597 -0.3375 0.0454 0.0000 0.0000 0.0000 -0.0000 97. (0.00069) RY*( 7) N 3 s( 0.00%)p 1.00( 22.85%)d 3.38( 77.15%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0022 -0.1655 -0.3227 0.1870 -0.0162 -0.1596 -0.1899 0.0149 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1412 0.2184 0.7460 -0.3839 -0.0000 -0.0000 -0.0000 -0.0000 98. (0.00060) RY*( 8) N 3 s( 14.70%)p 2.89( 42.46%)d 2.91( 42.84%) -0.0000 0.0070 -0.0810 0.3743 0.0184 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0133 0.1772 -0.6241 -0.0591 0.0807 -0.1319 -0.0000 -0.0000 0.0000 0.0000 0.3670 0.0577 -0.5064 -0.1002 99. (0.00037) RY*( 9) N 3 s( 0.00%)p 1.00( 71.86%)d 0.39( 28.14%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0057 -0.1966 0.3621 -0.0988 -0.0055 -0.0107 -0.7134 0.1732 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.3146 -0.3350 0.1983 0.1757 -0.0000 -0.0000 0.0000 0.0000 100. (0.00029) RY*(10) N 3 s( 27.70%)p 0.74( 20.47%)d 1.87( 51.83%) -0.0000 -0.0254 0.3467 0.3942 -0.0273 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0049 0.4335 -0.0238 0.1275 -0.2137 0.0799 -0.0000 0.0000 0.0000 0.0000 0.3190 0.0548 0.5970 -0.0705 101. (0.00026) RY*(11) N 3 s( 8.46%)p 1.37( 11.57%)d 9.45( 79.97%) -0.0000 -0.0064 0.1059 0.2709 0.0018 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0054 0.1669 -0.2921 -0.0499 -0.2342 -0.0966 -0.0000 0.0000 -0.0000 -0.0000 -0.8348 -0.1254 0.0062 -0.1512 102. (0.00017) RY*(12) N 3 s( 0.00%)p 1.00( 54.58%)d 0.83( 45.42%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0266 0.6605 0.1704 -0.0031 0.1241 0.1072 -0.2297 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.2109 0.4705 0.2859 0.3267 -0.0000 -0.0000 0.0000 0.0000 103. (0.00011) RY*(13) N 3 s( 11.72%)p 1.23( 14.41%)d 6.30( 73.87%) 0.0000 0.0231 0.0857 0.3306 0.0048 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 -0.0350 0.1981 0.3216 0.7543 -0.3272 -0.0000 -0.0000 -0.0000 0.0000 -0.1023 -0.1856 0.0696 -0.1139 104. (0.00009) RY*(14) N 3 s( 0.00%)p 1.00( 35.39%)d 1.83( 64.61%) 105. (0.00007) RY*(15) N 3 s( 6.16%)p 7.62( 46.98%)d 7.61( 46.86%) 106. (0.00005) RY*(16) N 3 s( 0.00%)p 1.00( 42.36%)d 1.36( 57.64%) 107. (0.00003) RY*(17) N 3 s( 3.48%)p 1.14( 3.96%)d26.59( 92.56%) 108. (0.00002) RY*(18) N 3 s( 0.00%)p 1.00( 55.47%)d 0.80( 44.53%) 109. (0.00002) RY*(19) N 3 s( 1.45%)p28.50( 41.27%)d39.55( 57.28%) 110. (0.00000) RY*(20) N 3 s( 0.09%)p15.25( 1.34%)d99.99( 98.57%) 111. (0.00000) RY*(21) N 3 s( 0.00%)p 1.00( 98.45%)d 0.02( 1.55%) 112. (0.00000) RY*(22) N 3 s( 99.34%)p 0.00( 0.04%)d 0.01( 0.62%) 113. (0.00664) RY*( 1) C 4 s( 0.00%)p 1.00( 94.19%)d 0.06( 5.81%) 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0106 0.6031 -0.0091 0.0201 -0.0010 -0.7593 0.0208 0.0245 0.0000 -0.0013 0.0000 -0.0001 -0.0011 0.0005 0.0219 0.1745 0.0542 -0.1558 -0.0001 0.0001 -0.0001 0.0002 114. (0.00614) RY*( 2) C 4 s( 1.08%)p84.84( 91.35%)d 7.04( 7.58%) -0.0000 -0.0237 0.1008 -0.0063 -0.0018 -0.0008 -0.0005 0.0000 0.0000 -0.0000 0.0012 0.0001 -0.0000 0.0046 -0.9552 -0.0160 0.0280 -0.0226 -0.0078 -0.0004 -0.0001 -0.0003 0.0004 0.0448 0.1676 -0.1020 0.1863 115. (0.00295) RY*( 3) C 4 s( 0.00%)p 1.00( 83.23%)d 0.20( 16.77%) -0.0000 -0.0000 0.0003 -0.0000 0.0002 -0.0110 0.7094 0.0299 0.0995 0.0051 0.5619 0.0423 -0.0248 0.0000 0.0003 0.0003 -0.0007 -0.0069 0.0033 -0.1547 0.2376 -0.2299 0.1855 -0.0010 -0.0012 -0.0001 -0.0008 116. (0.00118) RY*( 4) C 4 s( 79.71%)p 0.03( 2.68%)d 0.22( 17.62%) 0.0000 0.0167 0.8926 0.0089 0.0061 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0127 0.1545 0.0305 -0.0430 0.0022 -0.0128 -0.0000 -0.0000 -0.0000 0.0000 0.1231 0.2037 -0.3367 -0.0772 117. (0.00100) RY*( 5) C 4 s( 0.00%)p 1.00( 25.26%)d 2.96( 74.74%) 0.0000 -0.0002 0.0006 0.0006 0.0007 -0.0031 -0.0100 0.0289 0.0194 -0.0107 -0.2061 0.4528 -0.0607 0.0000 -0.0027 0.0036 -0.0043 -0.0266 0.0119 -0.3019 -0.2358 0.1419 0.7612 -0.0069 -0.0083 -0.0045 -0.0104 118. (0.00078) RY*( 6) C 4 s( 0.41%)p23.79( 9.80%)d99.99( 89.79%) -0.0000 -0.0080 -0.0347 0.0514 0.0145 -0.0050 -0.0115 -0.0013 0.0013 -0.0002 -0.0019 -0.0089 0.0109 -0.0005 -0.1710 0.1901 -0.1795 -0.3998 0.1486 -0.0154 0.0103 -0.0243 -0.0288 -0.2821 -0.3664 -0.3173 -0.6323 119. (0.00053) RY*( 7) C 4 s( 0.82%)p 6.99( 5.70%)d99.99( 93.49%) 0.0000 -0.0006 0.0816 -0.0381 0.0069 -0.0090 -0.1097 0.0179 0.0610 -0.0062 -0.0709 0.0762 0.1286 0.0013 0.0843 -0.0693 0.0385 -0.7154 0.3392 -0.2028 0.0800 -0.3034 -0.0799 0.0266 0.0735 0.2016 0.3395 120. (0.00050) RY*( 8) C 4 s( 0.18%)p99.99( 21.07%)d99.99( 78.75%) -0.0000 -0.0007 0.0389 -0.0165 0.0032 0.0012 0.2193 -0.0522 -0.1451 0.0135 0.1518 -0.2014 -0.2703 0.0007 0.0338 -0.0254 0.0125 -0.3606 0.1677 0.3815 -0.1696 0.6438 0.1146 0.0001 0.0199 0.0854 0.1407 121. (0.00025) RY*( 9) C 4 s( 13.42%)p 0.47( 6.37%)d 5.98( 80.21%) -0.0000 -0.0220 0.2817 -0.2056 -0.1097 0.0004 -0.0011 0.0015 0.0008 -0.0001 -0.0005 0.0033 0.0010 0.0155 -0.0253 0.1619 0.1913 0.1889 0.0505 0.0033 0.0028 -0.0030 0.0013 -0.6592 -0.4409 0.1304 0.3434 122. (0.00019) RY*(10) C 4 s( 0.00%)p 1.00( 31.04%)d 2.22( 68.96%) 0.0000 0.0000 0.0001 0.0015 0.0003 0.0105 -0.1602 0.2194 -0.2213 -0.0032 0.0082 0.4326 -0.0162 -0.0000 0.0006 -0.0004 -0.0011 -0.0213 0.0060 0.5023 0.6456 -0.0173 0.1405 0.0019 0.0009 0.0012 0.0011 123. (0.00011) RY*(11) C 4 s( 0.00%)p 1.00( 28.36%)d 2.53( 71.64%) 0.0000 -0.0000 -0.0001 0.0041 -0.0015 0.0022 0.0717 0.0495 0.5181 -0.0071 -0.0560 0.0307 0.0588 0.0001 0.0012 0.0021 0.0008 -0.0263 -0.0008 0.6354 -0.3802 -0.3763 0.1605 -0.0009 -0.0008 -0.0014 0.0043 124. (0.00010) RY*(12) C 4 s( 9.14%)p 0.59( 5.40%)d 9.35( 85.46%) 125. (0.00007) RY*(13) C 4 s( 20.06%)p 0.10( 1.94%)d 3.89( 78.00%) 126. (0.00007) RY*(14) C 4 s( 5.20%)p15.83( 82.24%)d 2.42( 12.57%) 127. (0.00005) RY*(15) C 4 s( 0.00%)p 1.00( 64.28%)d 0.56( 35.72%) 128. (0.00004) RY*(16) C 4 s( 24.68%)p 1.55( 38.17%)d 1.51( 37.15%) 129. (0.00003) RY*(17) C 4 s( 0.00%)p 1.00( 93.97%)d 0.06( 6.03%) 130. (0.00002) RY*(18) C 4 s( 0.00%)p 1.00( 59.15%)d 0.69( 40.85%) 131. (0.00001) RY*(19) C 4 s( 42.84%)p 1.03( 44.28%)d 0.30( 12.89%) 132. (0.00000) RY*(20) C 4 s( 7.06%)p 2.26( 15.98%)d10.90( 76.96%) 133. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 95.31%)d 0.05( 4.69%) 134. (0.00000) RY*(22) C 4 s( 95.59%)p 0.00( 0.32%)d 0.04( 4.09%) 135. (0.00548) RY*( 1) C 5 s( 0.06%)p99.99( 87.74%)d99.99( 12.20%) -0.0000 0.0191 -0.0117 0.0044 -0.0057 0.0019 -0.0220 -0.0087 -0.0006 0.0214 -0.7950 0.1030 -0.0500 -0.0171 0.4768 0.0591 -0.0147 -0.0019 -0.0010 -0.0130 0.0007 0.1483 -0.2818 -0.0332 -0.0321 0.0888 -0.1019 136. (0.00223) RY*( 2) C 5 s( 1.47%)p64.54( 94.76%)d 2.57( 3.77%) -0.0000 -0.0049 0.1201 0.0054 0.0143 -0.0002 0.3459 0.1245 0.0194 0.0175 0.4276 -0.0825 -0.0506 0.0253 0.7692 -0.0735 -0.1480 -0.1153 0.0263 0.0633 -0.0433 0.0067 0.0197 0.1116 -0.0665 -0.0217 -0.0025 137. (0.00143) RY*( 3) C 5 s( 6.96%)p10.94( 76.09%)d 2.44( 16.95%) 0.0000 0.0105 0.2634 0.0012 0.0099 0.0014 0.7323 0.2115 0.0369 -0.0061 -0.1945 -0.0041 0.0361 -0.0155 -0.3553 0.0216 0.1118 -0.2956 0.0211 0.1076 -0.1532 0.1184 -0.0638 0.1364 -0.0523 0.0841 0.0102 138. (0.00087) RY*( 4) C 5 s( 36.03%)p 0.41( 14.72%)d 1.37( 49.25%) 0.0000 0.0028 0.5982 -0.0155 0.0468 0.0003 -0.2909 -0.0377 -0.0122 0.0050 0.1729 0.0127 -0.0548 -0.0093 -0.0644 -0.1374 0.0695 0.1496 0.0080 -0.0161 0.1025 0.4860 -0.2348 0.2354 -0.1527 0.2581 -0.1503 139. (0.00049) RY*( 5) C 5 s( 2.61%)p12.22( 31.86%)d25.14( 65.53%) 0.0000 -0.0073 -0.0539 0.1486 0.0320 0.0049 -0.1852 0.2723 -0.0726 -0.0023 -0.0517 -0.2168 0.1247 -0.0019 0.0466 -0.3190 0.1889 -0.2828 -0.1517 -0.4667 -0.3537 -0.0703 0.2354 -0.0338 -0.0962 0.2683 -0.2583 140. (0.00041) RY*( 6) C 5 s( 8.34%)p 3.48( 29.04%)d 7.50( 62.61%) 0.0000 -0.0017 0.1410 0.2521 0.0001 -0.0037 0.0863 -0.1671 0.0662 0.0027 -0.1805 -0.2123 0.1585 -0.0096 0.0523 -0.3407 0.1702 0.1984 0.1653 0.4067 0.3381 -0.2519 0.3854 -0.0131 -0.0816 0.1703 -0.1787 141. (0.00024) RY*( 7) C 5 s( 40.26%)p 0.26( 10.43%)d 1.22( 49.31%) 0.0000 0.0079 0.6289 -0.0508 -0.0670 0.0033 -0.0120 -0.0927 -0.1022 0.0138 -0.1518 -0.0272 -0.2136 -0.0213 0.0429 -0.1014 0.0537 0.0734 -0.0966 -0.2454 -0.1167 -0.3087 0.1321 -0.1813 0.0817 -0.4665 0.1859 142. (0.00017) RY*( 8) C 5 s( 4.28%)p 6.05( 25.90%)d16.32( 69.82%) 0.0000 -0.0247 -0.0899 0.1679 -0.0768 0.0012 0.1792 -0.2374 -0.0026 -0.0207 0.0981 -0.1631 -0.3213 -0.0049 -0.0329 -0.1718 0.0040 -0.0546 0.0215 -0.0130 0.0044 0.4235 -0.0333 -0.6850 0.1638 0.0182 -0.1332 143. (0.00008) RY*( 9) C 5 s( 7.92%)p 3.46( 27.43%)d 8.16( 64.64%) 144. (0.00008) RY*(10) C 5 s( 11.94%)p 3.86( 46.12%)d 3.51( 41.93%) 145. (0.00007) RY*(11) C 5 s( 12.97%)p 5.29( 68.58%)d 1.42( 18.44%) 146. (0.00005) RY*(12) C 5 s( 10.75%)p 5.24( 56.37%)d 3.06( 32.88%) 147. (0.00004) RY*(13) C 5 s( 9.13%)p 4.78( 43.68%)d 5.17( 47.18%) 148. (0.00002) RY*(14) C 5 s( 24.62%)p 0.58( 14.26%)d 2.48( 61.12%) 149. (0.00002) RY*(15) C 5 s( 3.46%)p11.11( 38.43%)d16.79( 58.11%) 150. (0.00002) RY*(16) C 5 s( 9.58%)p 2.29( 21.96%)d 7.15( 68.46%) 151. (0.00002) RY*(17) C 5 s( 4.59%)p16.99( 78.03%)d 3.78( 17.38%) 152. (0.00000) RY*(18) C 5 s( 0.27%)p 7.40( 1.98%)d99.99( 97.75%) 153. (0.00000) RY*(19) C 5 s( 1.15%)p81.82( 94.01%)d 4.21( 4.84%) 154. (0.00000) RY*(20) C 5 s( 0.26%)p 2.03( 0.53%)d99.99( 99.21%) 155. (0.00000) RY*(21) C 5 s( 22.26%)p 1.16( 25.84%)d 2.33( 51.90%) 156. (0.00000) RY*(22) C 5 s( 81.24%)p 0.15( 12.38%)d 0.08( 6.38%) 157. (0.00634) RY*( 1) C 6 s( 0.29%)p99.99( 89.34%)d35.71( 10.37%) -0.0000 0.0219 -0.0247 0.0426 0.0010 -0.0001 -0.0095 -0.0121 -0.0014 0.0268 -0.8325 -0.0389 -0.0205 0.0191 -0.4358 -0.0736 -0.0416 -0.0020 0.0013 -0.0120 0.0068 -0.0810 0.2502 -0.0064 -0.0686 0.0815 -0.1515 158. (0.00215) RY*( 2) C 6 s( 0.03%)p99.99( 99.61%)d12.09( 0.36%) 0.0000 0.0015 -0.0034 0.0051 0.0160 -0.0006 0.0159 0.0020 -0.0033 0.0239 0.4560 0.0517 -0.1069 -0.0405 -0.8493 -0.1069 0.1970 -0.0054 -0.0047 0.0117 0.0077 -0.0395 0.0330 -0.0224 0.0069 -0.0103 0.0037 159. (0.00087) RY*( 3) C 6 s( 0.09%)p99.99( 77.95%)d99.99( 21.96%) 0.0000 -0.0002 -0.0191 0.0207 0.0097 -0.0107 0.8522 -0.2048 0.1022 -0.0008 -0.0133 0.0101 0.0057 0.0002 0.0104 -0.0184 0.0040 -0.4078 0.1108 -0.1499 0.1306 0.0331 -0.0175 -0.0050 -0.0026 0.0019 -0.0013 160. (0.00069) RY*( 4) C 6 s( 48.60%)p 0.18( 8.80%)d 0.88( 42.60%) -0.0000 0.0058 0.6905 -0.0943 0.0181 -0.0004 0.0147 -0.0582 -0.0009 0.0115 0.0979 -0.0494 -0.1670 0.0019 0.0689 0.1987 -0.0100 -0.0103 0.0277 -0.0763 0.0025 -0.4802 0.3608 0.1859 -0.0804 0.1289 0.0303 161. (0.00054) RY*( 5) C 6 s( 3.05%)p12.87( 39.20%)d18.96( 57.75%) 0.0000 -0.0025 -0.0895 0.1449 0.0379 0.0007 -0.0096 -0.0227 -0.0001 0.0029 -0.1022 -0.3159 -0.1074 -0.0026 -0.0260 0.4417 0.2717 -0.0443 -0.0488 0.0760 0.0867 -0.0100 0.1830 -0.2595 0.3504 -0.2830 0.5061 162. (0.00040) RY*( 6) C 6 s( 0.54%)p 2.28( 1.23%)d99.99( 98.24%) -0.0000 0.0008 -0.0056 0.0695 0.0224 -0.0059 0.0003 -0.0662 -0.0768 0.0025 -0.0205 0.0152 -0.0097 0.0003 -0.0215 0.0024 0.0266 0.2692 0.3494 -0.7650 -0.4144 0.0852 -0.0017 -0.0160 0.0456 -0.0868 0.1172 163. (0.00018) RY*( 7) C 6 s( 45.68%)p 0.35( 16.20%)d 0.83( 38.12%) -0.0000 -0.0030 0.5597 0.3718 -0.0725 0.0012 0.0033 0.0354 0.0114 0.0167 -0.1347 0.1916 -0.2612 0.0051 -0.1013 0.0924 -0.1358 -0.0090 -0.0163 0.0883 -0.0123 0.3867 -0.4408 -0.1455 0.0659 0.0039 0.0592 164. (0.00013) RY*( 8) C 6 s( 11.08%)p 1.40( 15.55%)d 6.62( 73.38%) 0.0000 -0.0232 -0.1769 0.2808 0.0084 -0.0011 0.1522 0.2665 0.0568 -0.0213 0.0304 0.0947 0.0264 -0.0138 0.0284 0.2043 0.0655 0.0955 0.0346 0.0758 -0.2512 -0.4081 -0.1470 -0.3467 0.1588 0.5515 -0.1297 165. (0.00008) RY*( 9) C 6 s( 28.70%)p 1.07( 30.81%)d 1.41( 40.49%) 166. (0.00005) RY*(10) C 6 s( 5.56%)p12.30( 68.38%)d 4.69( 26.06%) 167. (0.00004) RY*(11) C 6 s( 1.81%)p 7.14( 12.90%)d47.25( 85.30%) 168. (0.00004) RY*(12) C 6 s( 8.77%)p 8.86( 77.64%)d 1.55( 13.59%) 169. (0.00000) RY*(13) C 6 s( 0.51%)p30.48( 15.64%)d99.99( 83.84%) 170. (0.00001) RY*(14) C 6 s( 4.53%)p 6.89( 31.26%)d14.16( 64.21%) 171. (0.00000) RY*(15) C 6 s( 96.11%)p 0.03( 2.79%)d 0.01( 1.10%) 172. (0.00000) RY*(16) C 6 s( 0.01%)p99.99( 98.81%)d99.99( 1.18%) 173. (0.00000) RY*(17) C 6 s( 32.82%)p 0.31( 10.27%)d 1.73( 56.91%) 174. (0.00001) RY*(18) C 6 s( 6.33%)p12.65( 80.02%)d 2.16( 13.66%) 175. (0.00000) RY*(19) C 6 s( 0.25%)p99.99( 61.26%)d99.99( 38.49%) 176. (0.00000) RY*(20) C 6 s( 1.51%)p 5.54( 8.40%)d59.49( 90.09%) 177. (0.00000) RY*(21) C 6 s( 3.83%)p13.16( 50.44%)d11.93( 45.73%) 178. (0.00000) RY*(22) C 6 s( 0.04%)p88.92( 3.67%)d99.99( 96.29%) 179. (0.00624) RY*( 1) C 7 s( 0.91%)p98.32( 89.54%)d10.49( 9.55%) 0.0000 -0.0207 0.0862 -0.0323 0.0143 -0.0001 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0313 0.9405 -0.0918 0.0389 -0.0002 -0.0011 0.0000 -0.0000 0.0000 -0.0000 0.0735 -0.1677 0.0345 -0.2466 180. (0.00220) RY*( 2) C 7 s( 0.00%)p 1.00( 99.30%)d 0.01( 0.70%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0141 -0.0002 -0.0024 0.0487 0.9622 -0.0770 -0.2423 0.0000 -0.0000 0.0000 0.0000 -0.0006 -0.0005 0.0036 -0.0004 0.0639 -0.0536 -0.0000 0.0000 0.0000 -0.0000 181. (0.00094) RY*( 3) C 7 s( 0.00%)p 1.00( 79.63%)d 0.26( 20.37%) 0.0000 0.0000 0.0011 0.0004 -0.0000 -0.0124 0.8420 0.1795 0.1172 -0.0014 0.0155 -0.2002 0.0296 0.0000 0.0002 -0.0013 -0.0007 0.0433 0.0365 -0.4019 0.1566 -0.0583 0.1051 -0.0001 0.0000 -0.0018 0.0007 182. (0.00070) RY*( 4) C 7 s( 0.00%)p 1.00( 52.81%)d 0.89( 47.19%) 0.0000 0.0000 0.0015 -0.0001 -0.0000 -0.0027 0.1973 0.0389 0.0231 0.0035 -0.0578 0.6552 -0.2334 0.0000 0.0002 -0.0005 -0.0004 0.0134 0.0113 -0.0942 0.0378 0.3206 -0.5987 -0.0004 0.0002 -0.0016 0.0009 183. (0.00065) RY*( 5) C 7 s( 43.95%)p 0.06( 2.78%)d 1.21( 53.27%) -0.0000 0.0071 0.6497 -0.1313 0.0012 0.0002 -0.0030 -0.0006 -0.0004 -0.0000 0.0001 -0.0012 0.0005 0.0096 0.1003 -0.0351 -0.1282 0.0142 0.0050 0.0014 -0.0006 -0.0007 0.0013 -0.2164 0.1178 -0.5620 0.3948 184. (0.00037) RY*( 6) C 7 s( 0.05%)p 7.20( 0.34%)d99.99( 99.62%) -0.0000 -0.0000 0.0159 -0.0146 0.0008 -0.0083 0.0512 0.0106 0.0071 -0.0001 -0.0010 -0.0002 -0.0027 0.0004 0.0026 0.0212 0.0059 -0.7626 -0.6433 -0.0243 0.0094 0.0023 -0.0047 -0.0084 0.0062 0.0042 0.0079 185. (0.00018) RY*( 7) C 7 s( 60.82%)p 0.17( 10.51%)d 0.47( 28.67%) -0.0000 -0.0044 0.5498 0.5529 -0.0088 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0128 -0.1908 -0.1818 -0.1884 -0.0199 0.0116 -0.0000 0.0000 0.0000 -0.0000 -0.0970 -0.1901 0.2138 -0.4415 186. (0.00011) RY*( 8) C 7 s( 29.08%)p 0.13( 3.68%)d 2.31( 67.23%) 0.0000 -0.0218 -0.3712 0.3857 0.0617 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0318 0.1077 -0.0777 0.1348 -0.0032 -0.0061 -0.0000 0.0000 0.0000 -0.0000 -0.7596 0.1544 -0.2559 -0.0769 187. (0.00006) RY*( 9) C 7 s( 0.00%)p 1.00( 85.29%)d 0.17( 14.71%) 188. (0.00004) RY*(10) C 7 s( 12.80%)p 5.99( 76.67%)d 0.82( 10.53%) 189. (0.00003) RY*(11) C 7 s( 22.89%)p 0.62( 14.28%)d 2.74( 62.82%) 190. (0.00003) RY*(12) C 7 s( 0.00%)p 1.00( 8.86%)d10.28( 91.14%) 191. (0.00000) RY*(13) C 7 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 192. (0.00000) RY*(14) C 7 s( 0.03%)p 2.26( 0.08%)d99.99( 99.89%) 193. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 17.96%)d 4.57( 82.04%) 194. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 2.20%)d44.55( 97.80%) 195. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 54.27%)d 0.84( 45.73%) 196. (0.00000) RY*(18) C 7 s( 91.39%)p 0.09( 8.11%)d 0.01( 0.50%) 197. (0.00001) RY*(19) C 7 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 198. (0.00000) RY*(20) C 7 s( 14.61%)p 0.12( 1.76%)d 5.73( 83.63%) 199. (0.00000) RY*(21) C 7 s( 22.91%)p 0.31( 7.15%)d 3.05( 69.94%) 200. (0.00000) RY*(22) C 7 s( 0.69%)p99.99( 85.45%)d20.11( 13.86%) 201. (0.00634) RY*( 1) C 8 s( 0.29%)p99.99( 89.34%)d35.71( 10.37%) -0.0000 0.0219 -0.0247 0.0426 0.0010 -0.0004 0.0092 0.0121 0.0013 -0.0268 0.8325 0.0389 0.0205 0.0191 -0.4358 -0.0736 -0.0416 -0.0021 0.0015 0.0122 -0.0068 0.0810 -0.2502 -0.0064 -0.0687 0.0815 -0.1515 202. (0.00215) RY*( 2) C 8 s( 0.03%)p99.99( 99.61%)d12.29( 0.36%) 0.0000 0.0015 -0.0035 0.0050 0.0159 0.0019 -0.0125 -0.0029 0.0037 -0.0239 -0.4560 -0.0516 0.1069 -0.0405 -0.8494 -0.1069 0.1970 -0.0040 -0.0055 -0.0129 -0.0077 0.0395 -0.0330 -0.0224 0.0069 -0.0104 0.0037 203. (0.00086) RY*( 3) C 8 s( 0.06%)p99.99( 77.17%)d99.99( 22.77%) 0.0000 0.0000 0.0040 0.0201 0.0119 0.0116 -0.8474 0.2090 -0.0920 0.0003 0.0066 -0.0214 -0.0029 0.0002 0.0076 -0.0268 -0.0009 -0.3669 0.1577 0.2496 -0.0695 -0.0270 0.0127 0.0068 -0.0111 0.0078 -0.0051 204. (0.00069) RY*( 4) C 8 s( 48.65%)p 0.18( 8.72%)d 0.88( 42.63%) -0.0000 0.0058 0.6908 -0.0949 0.0178 -0.0014 0.0128 0.0516 0.0045 -0.0115 -0.0985 0.0491 0.1669 0.0019 0.0683 0.1986 -0.0104 0.0042 0.0257 0.0746 0.0039 0.4808 -0.3608 0.1862 -0.0806 0.1290 0.0299 205. (0.00054) RY*( 5) C 8 s( 3.05%)p12.87( 39.21%)d18.96( 57.74%) 0.0000 -0.0025 -0.0882 0.1456 0.0384 0.0026 -0.0211 0.0309 -0.0030 -0.0029 0.1025 0.3154 0.1077 -0.0026 -0.0254 0.4411 0.2719 -0.0577 -0.0430 -0.0664 -0.0896 0.0096 -0.1834 -0.2589 0.3500 -0.2830 0.5064 206. (0.00040) RY*( 6) C 8 s( 0.50%)p 4.46( 2.25%)d99.99( 97.24%) -0.0000 0.0006 -0.0094 0.0674 0.0206 -0.0105 0.1073 0.0365 0.0876 -0.0024 0.0191 -0.0143 0.0084 0.0001 -0.0239 0.0052 0.0251 0.3194 0.3328 0.7377 0.4307 -0.0827 0.0037 -0.0182 0.0470 -0.0851 0.1155 207. (0.00018) RY*( 7) C 8 s( 45.69%)p 0.35( 16.20%)d 0.83( 38.12%) -0.0000 -0.0030 0.5598 0.3718 -0.0725 -0.0009 -0.0047 -0.0349 -0.0115 -0.0167 0.1347 -0.1916 0.2612 0.0051 -0.1012 0.0922 -0.1358 -0.0098 -0.0162 -0.0881 0.0118 -0.3869 0.4407 -0.1454 0.0658 0.0036 0.0592 208. (0.00013) RY*( 8) C 8 s( 10.97%)p 1.42( 15.61%)d 6.69( 73.42%) 0.0000 -0.0232 -0.1765 0.2792 0.0081 -0.0000 -0.1486 -0.2692 -0.0572 0.0212 -0.0304 -0.0938 -0.0263 -0.0138 0.0281 0.2052 0.0655 0.0963 0.0321 -0.0820 0.2509 0.4075 0.1471 -0.3468 0.1590 0.5514 -0.1303 209. (0.00008) RY*( 9) C 8 s( 28.79%)p 1.06( 30.62%)d 1.41( 40.58%) 210. (0.00005) RY*(10) C 8 s( 2.93%)p26.52( 77.68%)d 6.62( 19.39%) 211. (0.00004) RY*(11) C 8 s( 2.93%)p 7.39( 21.68%)d25.69( 75.39%) 212. (0.00004) RY*(12) C 8 s( 10.28%)p 5.79( 59.51%)d 2.94( 30.21%) 213. (0.00000) RY*(13) C 8 s( 0.30%)p53.94( 16.34%)d99.99( 83.36%) 214. (0.00000) RY*(14) C 8 s( 0.05%)p22.87( 1.20%)d99.99( 98.75%) 215. (0.00000) RY*(15) C 8 s( 97.48%)p 0.01( 1.35%)d 0.01( 1.16%) 216. (0.00001) RY*(16) C 8 s( 3.06%)p15.64( 47.90%)d16.01( 49.04%) 217. (0.00000) RY*(17) C 8 s( 32.90%)p 0.32( 10.51%)d 1.72( 56.59%) 218. (0.00001) RY*(18) C 8 s( 6.27%)p12.76( 79.99%)d 2.19( 13.74%) 219. (0.00000) RY*(19) C 8 s( 0.24%)p99.99( 48.56%)d99.99( 51.20%) 220. (0.00000) RY*(20) C 8 s( 1.51%)p 5.02( 7.58%)d60.17( 90.91%) 221. (0.00000) RY*(21) C 8 s( 4.11%)p12.23( 50.29%)d11.09( 45.60%) 222. (0.00000) RY*(22) C 8 s( 0.01%)p99.99( 98.86%)d87.57( 1.13%) 223. (0.00548) RY*( 1) C 9 s( 0.06%)p99.99( 87.75%)d99.99( 12.20%) -0.0000 0.0191 -0.0118 0.0045 -0.0058 -0.0011 0.0231 0.0092 0.0006 -0.0214 0.7950 -0.1030 0.0500 -0.0171 0.4767 0.0591 -0.0148 -0.0012 -0.0009 0.0128 -0.0013 -0.1483 0.2818 -0.0333 -0.0321 0.0888 -0.1019 224. (0.00222) RY*( 2) C 9 s( 1.42%)p67.07( 95.17%)d 2.40( 3.41%) -0.0000 -0.0051 0.1180 0.0060 0.0141 0.0021 -0.3254 -0.1123 -0.0203 -0.0178 -0.4328 0.0814 0.0517 0.0256 0.7789 -0.0738 -0.1517 -0.0988 0.0305 -0.0726 0.0278 -0.0056 -0.0202 0.1098 -0.0656 -0.0235 -0.0023 225. (0.00137) RY*( 3) C 9 s( 8.89%)p 8.37( 74.39%)d 1.88( 16.72%) 0.0000 0.0108 0.2978 0.0031 0.0111 0.0056 -0.7396 -0.1935 -0.0429 0.0051 0.1792 0.0034 -0.0333 -0.0153 -0.3352 0.0191 0.1066 -0.2688 0.0375 -0.1500 0.1167 -0.1342 0.0716 0.1515 -0.0586 0.0883 0.0106 226. (0.00086) RY*( 4) C 9 s( 33.88%)p 0.52( 17.53%)d 1.43( 48.58%) -0.0000 0.0021 0.5799 -0.0168 0.0473 -0.0039 0.3316 0.0317 0.0181 -0.0049 -0.1801 -0.0110 0.0558 -0.0087 -0.0559 -0.1425 0.0695 0.1442 -0.0043 0.0519 -0.0843 -0.4840 0.2324 0.2268 -0.1516 0.2606 -0.1568 227. (0.00048) RY*( 5) C 9 s( 2.63%)p11.76( 30.99%)d25.20( 66.37%) -0.0000 -0.0063 -0.0356 0.1556 0.0286 0.0080 0.1280 -0.2815 0.0793 0.0017 0.0706 0.2271 -0.1286 -0.0027 0.0464 -0.3101 0.1911 -0.2958 -0.1549 0.4633 0.3728 0.0967 -0.2494 -0.0304 -0.0931 0.2446 -0.2401 228. (0.00041) RY*( 6) C 9 s( 7.44%)p 3.79( 28.22%)d 8.65( 64.35%) -0.0000 -0.0026 0.1166 0.2465 0.0033 -0.0064 -0.0468 0.1739 -0.0746 -0.0020 0.1649 0.2027 -0.1570 -0.0087 0.0513 -0.3470 0.1676 0.2066 0.1708 -0.4111 -0.3572 0.2293 -0.3736 -0.0163 -0.0839 0.1936 -0.1952 229. (0.00025) RY*( 7) C 9 s( 41.24%)p 0.26( 10.67%)d 1.17( 48.08%) -0.0000 0.0083 0.6371 -0.0432 -0.0681 -0.0015 0.0015 0.1114 0.0987 -0.0142 0.1574 0.0294 0.2081 -0.0216 0.0442 -0.1011 0.0531 0.0953 -0.0859 0.2104 0.0920 0.3165 -0.1398 -0.1737 0.0797 -0.4686 0.1892 230. (0.00017) RY*( 8) C 9 s( 4.18%)p 6.14( 25.70%)d16.76( 70.12%) 0.0000 -0.0247 -0.0878 0.1661 -0.0768 -0.0012 -0.1782 0.2314 0.0046 0.0207 -0.0979 0.1638 0.3229 -0.0049 -0.0329 -0.1716 0.0048 -0.0606 0.0181 0.0237 0.0036 -0.4227 0.0339 -0.6870 0.1648 0.0158 -0.1321 231. (0.00008) RY*( 9) C 9 s( 16.80%)p 1.67( 28.09%)d 3.28( 55.11%) 232. (0.00007) RY*(10) C 9 s( 9.43%)p 7.47( 70.48%)d 2.13( 20.08%) 233. (0.00008) RY*(11) C 9 s( 6.91%)p 6.33( 43.77%)d 7.14( 49.33%) 234. (0.00005) RY*(12) C 9 s( 10.74%)p 5.25( 56.35%)d 3.06( 32.91%) 235. (0.00004) RY*(13) C 9 s( 8.11%)p 5.36( 43.43%)d 5.98( 48.46%) 236. (0.00003) RY*(14) C 9 s( 22.46%)p 2.15( 48.22%)d 1.31( 29.32%) 237. (0.00001) RY*(15) C 9 s( 9.84%)p 2.47( 24.29%)d 6.70( 65.88%) 238. (0.00002) RY*(16) C 9 s( 3.87%)p10.02( 38.81%)d14.79( 57.32%) 239. (0.00000) RY*(17) C 9 s( 1.25%)p74.58( 93.25%)d 4.40( 5.50%) 240. (0.00001) RY*(18) C 9 s( 3.60%)p15.03( 54.16%)d11.72( 42.24%) 241. (0.00000) RY*(19) C 9 s( 0.42%)p 3.58( 1.52%)d99.99( 98.06%) 242. (0.00000) RY*(20) C 9 s( 0.31%)p 2.17( 0.68%)d99.99( 99.00%) 243. (0.00000) RY*(21) C 9 s( 80.36%)p 0.15( 12.43%)d 0.09( 7.21%) 244. (0.00000) RY*(22) C 9 s( 26.29%)p 0.54( 14.27%)d 2.26( 59.45%) 245. (0.00063) RY*( 1) H 10 s( 99.07%)p 0.01( 0.93%) -0.0018 0.9953 -0.0029 -0.0783 -0.0175 -0.0536 246. (0.00021) RY*( 2) H 10 s( 28.52%)p 2.51( 71.48%) 0.0005 0.0682 0.5297 0.8314 0.1510 -0.0267 247. (0.00017) RY*( 3) H 10 s( 67.94%)p 0.47( 32.06%) 0.0034 -0.0371 0.8234 -0.5472 0.1446 0.0186 248. (0.00006) RY*( 4) H 10 s( 3.65%)p26.39( 96.35%) 249. (0.00004) RY*( 5) H 10 s( 0.87%)p99.99( 99.13%) 250. (0.00054) RY*( 1) H 11 s( 98.71%)p 0.01( 1.29%) 0.0028 0.9935 0.0070 0.0099 0.0855 -0.0738 251. (0.00021) RY*( 2) H 11 s( 1.05%)p94.03( 98.95%) 0.0001 0.0089 0.1022 -0.9947 0.0057 0.0024 252. (0.00016) RY*( 3) H 11 s( 93.20%)p 0.07( 6.80%) 0.0039 -0.0332 0.9648 0.1000 0.2275 -0.0788 253. (0.00004) RY*( 4) H 11 s( 5.97%)p15.75( 94.03%) 254. (0.00005) RY*( 5) H 11 s( 1.10%)p89.74( 98.90%) 255. (0.00047) RY*( 1) H 12 s( 97.53%)p 0.03( 2.47%) 0.0036 0.9875 0.0130 0.0000 0.0000 -0.1570 256. (0.00021) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 1.0000 -0.0049 -0.0000 257. (0.00016) RY*( 3) H 12 s( 95.19%)p 0.05( 4.81%) 0.0036 -0.0477 0.9745 -0.0000 -0.0000 -0.2192 258. (0.00005) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 259. (0.00003) RY*( 5) H 12 s( 7.31%)p12.68( 92.69%) 260. (0.00054) RY*( 1) H 13 s( 98.71%)p 0.01( 1.29%) 0.0028 0.9935 0.0070 -0.0099 -0.0855 -0.0738 261. (0.00021) RY*( 2) H 13 s( 1.05%)p94.03( 98.95%) 0.0001 0.0089 0.1022 0.9947 -0.0057 0.0024 262. (0.00016) RY*( 3) H 13 s( 93.20%)p 0.07( 6.80%) 0.0039 -0.0332 0.9648 -0.1000 -0.2275 -0.0788 263. (0.00004) RY*( 4) H 13 s( 5.97%)p15.75( 94.03%) 264. (0.00005) RY*( 5) H 13 s( 1.10%)p89.74( 98.90%) 265. (0.00063) RY*( 1) H 14 s( 99.07%)p 0.01( 0.93%) -0.0018 0.9953 -0.0029 0.0783 0.0175 -0.0536 266. (0.00021) RY*( 2) H 14 s( 28.52%)p 2.51( 71.48%) 0.0005 0.0682 0.5297 -0.8314 -0.1510 -0.0267 267. (0.00017) RY*( 3) H 14 s( 67.94%)p 0.47( 32.06%) 0.0034 -0.0371 0.8234 0.5472 -0.1446 0.0186 268. (0.00006) RY*( 4) H 14 s( 3.65%)p26.39( 96.35%) 269. (0.00004) RY*( 5) H 14 s( 0.87%)p99.99( 99.13%) 270. (0.01606) RY*( 1) C 15 s( 11.98%)p 7.33( 87.75%)d 0.02( 0.27%) 0.0000 0.0506 0.3414 0.0077 -0.0244 0.0425 0.6523 0.0016 -0.0121 -0.0316 -0.5599 0.0072 0.0108 0.0013 -0.3678 0.0103 0.0095 -0.0298 0.0006 0.0037 -0.0111 -0.0028 0.0096 0.0121 0.0047 -0.0373 -0.0056 271. (0.00552) RY*( 2) C 15 s( 5.44%)p12.47( 67.84%)d 4.91( 26.72%) -0.0000 0.0054 0.2192 -0.0791 0.0103 -0.0166 -0.2928 -0.0899 0.0105 0.0155 0.2286 0.0930 -0.0090 -0.0288 -0.7146 -0.0999 0.0387 0.1604 -0.0525 -0.3162 0.0402 0.2767 -0.0352 -0.0081 0.0139 0.2428 -0.0061 272. (0.00223) RY*( 3) C 15 s( 0.14%)p78.69( 11.07%)d99.99( 88.79%) -0.0000 0.0000 0.0354 -0.0019 0.0121 0.0261 -0.0809 -0.1579 -0.1136 0.0302 -0.1201 -0.1623 -0.1460 -0.0031 0.0401 -0.0313 -0.0011 -0.1319 -0.0469 -0.1127 -0.0477 -0.0356 -0.0663 -0.9020 -0.1800 0.0400 -0.0030 273. (0.00193) RY*( 4) C 15 s( 2.57%)p17.54( 45.05%)d20.39( 52.38%) -0.0000 -0.0023 0.1538 -0.0441 -0.0091 -0.0006 0.2068 -0.0937 -0.0103 -0.0099 -0.0622 0.0983 0.0409 -0.0222 0.5272 -0.3118 0.0889 0.2751 -0.0631 -0.3748 0.0159 0.3106 0.0015 0.0369 0.0143 0.4529 0.0166 274. (0.00137) RY*( 5) C 15 s( 60.11%)p 0.29( 17.45%)d 0.37( 22.44%) 0.0000 -0.0043 0.7743 -0.0373 0.0151 0.0289 -0.2394 0.1782 -0.1142 -0.0193 0.0872 -0.1099 0.1267 -0.0259 0.1542 0.0761 0.0719 0.1941 0.0994 0.3438 -0.0001 -0.2120 0.0071 -0.0356 -0.0069 0.0901 -0.0653 275. (0.00099) RY*( 6) C 15 s( 0.85%)p74.17( 63.03%)d42.51( 36.12%) 0.0000 0.0001 0.0911 0.0078 0.0115 -0.0151 0.4179 -0.2080 0.0593 -0.0225 0.5595 -0.2868 0.1055 -0.0038 -0.0272 0.0308 0.0043 0.0112 -0.0036 -0.3288 -0.0983 -0.4594 -0.1147 0.0459 -0.1235 -0.0417 -0.0055 276. (0.00043) RY*( 7) C 15 s( 17.82%)p 1.85( 33.03%)d 2.76( 49.15%) -0.0000 -0.0113 0.3045 -0.2909 0.0261 -0.0052 -0.0814 -0.1716 0.1382 0.0047 0.0605 0.1237 -0.0935 0.0012 0.1088 -0.4569 0.1636 -0.3735 -0.0518 -0.0923 0.0023 0.1242 0.0156 0.0733 0.0117 -0.5608 0.0717 277. (0.00022) RY*( 8) C 15 s( 1.33%)p35.86( 47.78%)d38.19( 50.89%) -0.0000 -0.0011 0.0871 0.0373 0.0659 -0.0048 0.3587 0.1241 0.0804 0.0006 0.4525 0.1212 0.1360 -0.0045 0.0377 0.2337 -0.1823 -0.0501 0.0180 0.2515 0.0953 0.5851 0.1400 -0.2287 -0.0532 -0.1286 0.0055 278. (0.00010) RY*( 9) C 15 s( 8.17%)p 9.36( 76.46%)d 1.88( 15.37%) 279. (0.00008) RY*(10) C 15 s( 23.28%)p 0.31( 7.31%)d 2.98( 69.41%) 280. (0.00005) RY*(11) C 15 s( 12.77%)p 4.77( 60.94%)d 2.06( 26.29%) 281. (0.00003) RY*(12) C 15 s( 14.89%)p 5.05( 75.15%)d 0.67( 9.97%) 282. (0.00002) RY*(13) C 15 s( 0.30%)p99.99( 65.81%)d99.99( 33.89%) 283. (0.00002) RY*(14) C 15 s( 0.27%)p99.99( 84.03%)d57.48( 15.70%) 284. (0.00002) RY*(15) C 15 s( 4.98%)p13.20( 65.79%)d 5.87( 29.23%) 285. (0.00001) RY*(16) C 15 s( 1.00%)p 7.21( 7.23%)d91.47( 91.77%) 286. (0.00000) RY*(17) C 15 s( 68.10%)p 0.13( 8.81%)d 0.34( 23.09%) 287. (0.00000) RY*(18) C 15 s( 1.18%)p12.89( 15.26%)d70.56( 83.56%) 288. (0.00001) RY*(19) C 15 s( 2.04%)p 5.03( 10.27%)d42.98( 87.69%) 289. (0.00001) RY*(20) C 15 s( 1.42%)p11.11( 15.80%)d58.22( 82.78%) 290. (0.00001) RY*(21) C 15 s( 58.05%)p 0.55( 31.95%)d 0.17( 10.00%) 291. (0.00000) RY*(22) C 15 s( 3.37%)p 0.75( 2.53%)d27.94( 94.10%) 292. (0.00268) RY*( 1) C 16 s( 0.90%)p99.86( 89.52%)d10.70( 9.59%) 0.0000 -0.0128 0.0747 -0.0545 -0.0156 -0.0138 -0.6581 -0.1773 0.0668 0.0115 0.5777 0.1157 -0.0569 0.0194 -0.2709 0.0418 -0.0045 0.1908 -0.1322 -0.0460 -0.1288 0.0290 0.1161 -0.0353 0.0311 0.0760 -0.0314 293. (0.00190) RY*( 2) C 16 s( 0.02%)p99.99( 85.20%)d99.99( 14.78%) 0.0000 -0.0003 0.0135 0.0042 -0.0000 0.0104 -0.5879 0.1391 -0.0569 0.0141 -0.6644 0.1892 -0.0787 0.0013 0.0042 0.0077 -0.0079 0.0151 -0.0634 0.0859 -0.1082 0.1080 -0.1226 0.0479 -0.3090 0.0003 -0.0035 294. (0.00133) RY*( 3) C 16 s( 18.69%)p 4.03( 75.28%)d 0.32( 6.03%) 0.0000 0.0106 0.4062 0.1476 -0.0066 -0.0014 -0.2102 0.1240 0.0997 0.0013 0.1845 -0.1200 -0.0825 0.0140 0.7771 -0.1544 0.0101 -0.0907 -0.0052 0.0083 0.0942 -0.0280 -0.0748 0.0161 0.0047 0.1060 -0.1587 295. (0.00052) RY*( 4) C 16 s( 22.95%)p 0.69( 15.85%)d 2.67( 61.19%) -0.0000 -0.0007 0.3760 0.2967 0.0095 0.0115 0.0296 0.1081 0.0894 -0.0136 0.0299 -0.0163 -0.0617 -0.0043 -0.1348 0.3143 -0.1253 -0.2716 -0.0240 -0.3753 -0.0484 0.4438 0.0220 0.0712 0.0058 -0.3813 0.2156 296. (0.00037) RY*( 5) C 16 s( 0.22%)p98.19( 21.47%)d99.99( 78.31%) -0.0000 -0.0007 0.0106 0.0453 0.0044 0.0154 -0.1587 -0.1753 -0.0662 0.0155 -0.1859 -0.3310 -0.0861 -0.0012 -0.0349 0.0338 -0.0020 -0.0672 -0.0012 -0.6106 0.0494 -0.6049 0.0654 -0.1716 0.0025 -0.0443 0.0404 297. (0.00022) RY*( 6) C 16 s( 29.26%)p 1.47( 43.06%)d 0.95( 27.69%) -0.0000 -0.0068 0.4797 -0.2414 0.0647 0.0285 -0.0189 0.2072 -0.2903 -0.0220 0.0132 -0.1324 0.2128 -0.0016 -0.2628 -0.3939 -0.1203 -0.2841 0.0234 0.2416 -0.1857 -0.1820 0.1887 -0.0498 -0.0063 -0.1764 -0.0183 298. (0.00019) RY*( 7) C 16 s( 8.71%)p 4.89( 42.61%)d 5.59( 48.68%) 0.0000 -0.0117 -0.0522 0.2875 -0.0399 0.0161 0.0276 0.2094 0.4058 -0.0071 -0.0308 -0.0735 -0.3318 0.0063 -0.2895 0.0397 -0.1212 -0.3621 0.0033 0.1808 -0.0038 -0.0872 0.1074 -0.2350 0.0036 0.2575 -0.4270 299. (0.00017) RY*( 8) C 16 s( 5.41%)p 1.87( 10.10%)d15.62( 84.50%) 0.0000 -0.0041 0.1943 0.1260 -0.0212 0.0001 0.0899 -0.2164 0.0988 -0.0186 -0.0700 -0.0812 -0.0850 0.0021 -0.1126 0.0579 -0.0345 0.0667 -0.0236 0.0559 -0.2662 -0.2167 -0.0754 0.8213 0.0459 0.1110 -0.1563 300. (0.00014) RY*( 9) C 16 s( 22.22%)p 2.10( 46.56%)d 1.41( 31.22%) 0.0000 0.0019 0.4342 0.1809 -0.0306 0.0065 0.1961 -0.4199 -0.0292 0.0027 -0.1848 0.3740 0.0546 0.0022 0.0648 0.2483 0.0837 0.1601 -0.1026 0.1580 -0.1534 -0.1244 0.2760 -0.3392 0.0034 0.1439 0.0127 301. (0.00009) RY*(10) C 16 s( 4.07%)p19.84( 80.79%)d 3.72( 15.14%) 302. (0.00004) RY*(11) C 16 s( 0.39%)p71.16( 27.41%)d99.99( 72.21%) 303. (0.00004) RY*(12) C 16 s( 14.59%)p 2.57( 37.57%)d 3.28( 47.84%) 304. (0.00003) RY*(13) C 16 s( 7.16%)p 4.34( 31.06%)d 8.62( 61.77%) 305. (0.00003) RY*(14) C 16 s( 2.37%)p11.86( 28.07%)d29.39( 69.56%) 306. (0.00001) RY*(15) C 16 s( 1.96%)p23.34( 45.86%)d26.55( 52.17%) 307. (0.00000) RY*(16) C 16 s( 47.36%)p 0.88( 41.85%)d 0.23( 10.79%) 308. (0.00001) RY*(17) C 16 s( 3.75%)p15.44( 57.86%)d10.25( 38.39%) 309. (0.00000) RY*(18) C 16 s( 5.52%)p15.92( 87.95%)d 1.18( 6.53%) 310. (0.00000) RY*(19) C 16 s( 2.76%)p 3.53( 9.74%)d31.70( 87.50%) 311. (0.00000) RY*(20) C 16 s( 0.47%)p25.96( 12.25%)d99.99( 87.28%) 312. (0.00000) RY*(21) C 16 s( 98.09%)p 0.02( 1.54%)d 0.00( 0.37%) 313. (0.00000) RY*(22) C 16 s( 3.13%)p 2.83( 8.86%)d28.10( 88.01%) 314. (0.00095) RY*( 1) H 17 s( 96.83%)p 0.03( 3.17%) -0.0033 0.9840 0.0028 -0.0946 -0.0077 -0.1508 315. (0.00018) RY*( 2) H 17 s( 40.16%)p 1.49( 59.84%) -0.0019 0.0049 0.6337 -0.3882 0.6182 0.2559 316. (0.00013) RY*( 3) H 17 s( 30.35%)p 2.29( 69.65%) 0.0011 -0.0801 0.5451 0.3734 -0.0148 -0.7462 317. (0.00007) RY*( 4) H 17 s( 30.31%)p 2.30( 69.69%) 318. (0.00004) RY*( 5) H 17 s( 2.38%)p40.97( 97.62%) 319. (0.00099) RY*( 1) H 18 s( 97.41%)p 0.03( 2.59%) -0.0032 0.9869 0.0034 -0.0111 0.0813 -0.1386 320. (0.00018) RY*( 2) H 18 s( 43.72%)p 1.29( 56.28%) -0.0021 -0.0028 0.6612 -0.6664 0.2731 0.2101 321. (0.00014) RY*( 3) H 18 s( 28.89%)p 2.46( 71.11%) 0.0008 -0.0758 0.5321 0.1449 -0.3593 -0.7490 322. (0.00008) RY*( 4) H 18 s( 27.86%)p 2.59( 72.14%) 323. (0.00004) RY*( 5) H 18 s( 2.15%)p45.54( 97.85%) 324. (0.00336) RY*( 1) O 19 s( 0.32%)p99.99( 97.06%)d 8.15( 2.62%) -0.0000 0.0000 0.0091 0.0558 -0.0036 0.0090 -0.1108 0.0535 0.0128 -0.0068 0.1772 -0.0350 -0.0101 0.0169 -0.9602 -0.0157 0.0056 -0.0245 0.0502 0.0423 -0.0797 -0.0367 0.0650 -0.0023 -0.0005 -0.0481 0.0836 325. (0.00108) RY*( 2) O 19 s( 0.18%)p99.99( 89.93%)d56.49( 9.89%) -0.0000 -0.0010 0.0177 0.0379 -0.0015 -0.0013 -0.6397 -0.0751 0.0190 -0.0056 -0.6872 -0.0929 0.0017 0.0006 -0.0500 0.0254 -0.0048 -0.0039 -0.0219 -0.1695 0.0659 -0.1825 0.0939 0.0466 -0.1411 -0.0327 0.0075 326. (0.00068) RY*( 3) O 19 s( 62.75%)p 0.56( 35.01%)d 0.04( 2.24%) -0.0000 -0.0006 0.7382 0.2873 0.0048 0.0132 -0.3622 -0.1874 0.0001 -0.0108 0.3583 0.1916 -0.0036 0.0007 0.1254 -0.0203 0.0475 -0.1141 -0.0152 -0.0079 -0.0367 0.0124 0.0265 0.0142 0.0137 -0.0806 0.0032 327. (0.00022) RY*( 4) O 19 s( 14.84%)p 4.19( 62.22%)d 1.55( 22.94%) -0.0000 -0.0107 0.2904 0.2530 -0.0010 0.0253 0.5827 -0.1178 0.0150 -0.0205 -0.4762 0.1158 -0.0217 0.0127 -0.0954 -0.1248 0.0448 -0.2544 -0.0052 0.1032 -0.0638 -0.1871 0.0773 0.0163 0.0112 -0.3243 0.0585 328. (0.00013) RY*( 5) O 19 s( 22.87%)p 1.32( 30.09%)d 2.06( 47.04%) 0.0000 0.0100 0.0359 0.4767 -0.0054 -0.0275 0.1207 0.0088 -0.1101 0.0258 -0.0196 -0.1967 0.1412 -0.0153 -0.0330 -0.4522 0.0893 0.2919 -0.0294 -0.1931 0.1098 -0.1808 -0.0153 -0.1430 0.0499 0.5179 -0.1043 329. (0.00009) RY*( 6) O 19 s( 5.43%)p 3.69( 20.03%)d13.74( 74.54%) 330. (0.00009) RY*( 7) O 19 s( 0.62%)p21.77( 13.52%)d99.99( 85.86%) 331. (0.00006) RY*( 8) O 19 s( 0.69%)p99.99( 83.30%)d23.12( 16.01%) 332. (0.00003) RY*( 9) O 19 s( 70.28%)p 0.16( 11.28%)d 0.26( 18.43%) 333. (0.00003) RY*(10) O 19 s( 2.63%)p28.92( 76.07%)d 8.09( 21.30%) 334. (0.00001) RY*(11) O 19 s( 7.37%)p 8.48( 62.44%)d 4.10( 30.19%) 335. (0.00000) RY*(12) O 19 s( 1.78%)p54.58( 97.00%)d 0.69( 1.22%) 336. (0.00001) RY*(13) O 19 s( 5.66%)p 4.04( 22.85%)d12.62( 71.48%) 337. (0.00000) RY*(14) O 19 s( 0.81%)p 0.99( 0.80%)d99.99( 98.39%) 338. (0.00000) RY*(15) O 19 s( 1.55%)p60.47( 93.91%)d 2.92( 4.53%) 339. (0.00000) RY*(16) O 19 s( 0.61%)p 1.49( 0.91%)d99.99( 98.48%) 340. (0.00000) RY*(17) O 19 s( 0.73%)p99.99( 96.28%)d 4.08( 2.99%) 341. (0.00000) RY*(18) O 19 s( 0.40%)p 2.87( 1.15%)d99.99( 98.45%) 342. (0.00000) RY*(19) O 19 s( 0.08%)p41.90( 3.19%)d99.99( 96.74%) 343. (0.00000) RY*(20) O 19 s( 0.04%)p85.98( 3.17%)d99.99( 96.79%) 344. (0.00000) RY*(21) O 19 s( 99.83%)p 0.00( 0.14%)d 0.00( 0.04%) 345. (0.00000) RY*(22) O 19 s( 0.57%)p 1.71( 0.97%)d99.99( 98.46%) 346. (0.00336) RY*( 1) O 20 s( 0.32%)p99.99( 97.06%)d 8.15( 2.62%) -0.0000 0.0000 0.0091 0.0558 -0.0036 -0.0090 0.1108 -0.0535 -0.0128 0.0068 -0.1772 0.0350 0.0101 0.0169 -0.9602 -0.0157 0.0056 -0.0245 0.0502 -0.0423 0.0797 0.0367 -0.0650 -0.0023 -0.0005 -0.0481 0.0836 347. (0.00108) RY*( 2) O 20 s( 0.18%)p99.99( 89.93%)d56.49( 9.89%) -0.0000 -0.0010 0.0177 0.0379 -0.0015 0.0013 0.6397 0.0751 -0.0190 0.0056 0.6872 0.0929 -0.0017 0.0006 -0.0500 0.0254 -0.0048 -0.0039 -0.0219 0.1695 -0.0659 0.1825 -0.0939 0.0466 -0.1411 -0.0327 0.0075 348. (0.00068) RY*( 3) O 20 s( 62.75%)p 0.56( 35.01%)d 0.04( 2.24%) -0.0000 -0.0006 0.7382 0.2873 0.0048 -0.0132 0.3622 0.1874 -0.0001 0.0108 -0.3583 -0.1916 0.0036 0.0007 0.1254 -0.0203 0.0475 -0.1141 -0.0152 0.0079 0.0367 -0.0124 -0.0265 0.0142 0.0137 -0.0806 0.0032 349. (0.00022) RY*( 4) O 20 s( 14.84%)p 4.19( 62.22%)d 1.55( 22.94%) -0.0000 -0.0107 0.2904 0.2530 -0.0010 -0.0253 -0.5827 0.1178 -0.0150 0.0205 0.4762 -0.1158 0.0217 0.0127 -0.0954 -0.1248 0.0448 -0.2544 -0.0052 -0.1032 0.0638 0.1871 -0.0773 0.0163 0.0112 -0.3243 0.0585 350. (0.00013) RY*( 5) O 20 s( 22.87%)p 1.32( 30.09%)d 2.06( 47.04%) 0.0000 0.0100 0.0359 0.4767 -0.0054 0.0275 -0.1207 -0.0088 0.1101 -0.0258 0.0196 0.1967 -0.1412 -0.0153 -0.0330 -0.4522 0.0893 0.2919 -0.0294 0.1931 -0.1098 0.1808 0.0153 -0.1430 0.0499 0.5179 -0.1043 351. (0.00009) RY*( 6) O 20 s( 5.43%)p 3.69( 20.03%)d13.74( 74.54%) 352. (0.00009) RY*( 7) O 20 s( 0.62%)p21.77( 13.52%)d99.99( 85.86%) 353. (0.00006) RY*( 8) O 20 s( 0.69%)p99.99( 83.30%)d23.12( 16.01%) 354. (0.00003) RY*( 9) O 20 s( 70.28%)p 0.16( 11.28%)d 0.26( 18.43%) 355. (0.00003) RY*(10) O 20 s( 2.63%)p28.92( 76.07%)d 8.09( 21.30%) 356. (0.00001) RY*(11) O 20 s( 7.37%)p 8.48( 62.44%)d 4.10( 30.19%) 357. (0.00000) RY*(12) O 20 s( 1.78%)p54.58( 97.00%)d 0.69( 1.22%) 358. (0.00001) RY*(13) O 20 s( 5.66%)p 4.04( 22.85%)d12.62( 71.48%) 359. (0.00000) RY*(14) O 20 s( 0.81%)p 0.99( 0.80%)d99.99( 98.39%) 360. (0.00000) RY*(15) O 20 s( 1.55%)p60.47( 93.91%)d 2.92( 4.53%) 361. (0.00000) RY*(16) O 20 s( 0.61%)p 1.49( 0.91%)d99.99( 98.48%) 362. (0.00000) RY*(17) O 20 s( 0.73%)p99.99( 96.28%)d 4.08( 2.99%) 363. (0.00000) RY*(18) O 20 s( 0.40%)p 2.87( 1.15%)d99.99( 98.45%) 364. (0.00000) RY*(19) O 20 s( 0.08%)p41.90( 3.19%)d99.99( 96.74%) 365. (0.00000) RY*(20) O 20 s( 0.04%)p85.98( 3.17%)d99.99( 96.79%) 366. (0.00000) RY*(21) O 20 s( 99.83%)p 0.00( 0.14%)d 0.00( 0.04%) 367. (0.00000) RY*(22) O 20 s( 0.57%)p 1.71( 0.97%)d99.99( 98.46%) 368. (0.00099) RY*( 1) H 21 s( 97.41%)p 0.03( 2.59%) -0.0032 0.9869 0.0034 0.0111 -0.0813 -0.1386 369. (0.00018) RY*( 2) H 21 s( 43.72%)p 1.29( 56.28%) -0.0021 -0.0028 0.6612 0.6664 -0.2731 0.2101 370. (0.00014) RY*( 3) H 21 s( 28.89%)p 2.46( 71.11%) 0.0008 -0.0758 0.5321 -0.1449 0.3593 -0.7490 371. (0.00008) RY*( 4) H 21 s( 27.86%)p 2.59( 72.14%) 372. (0.00004) RY*( 5) H 21 s( 2.15%)p45.54( 97.85%) 373. (0.00095) RY*( 1) H 22 s( 96.83%)p 0.03( 3.17%) -0.0033 0.9840 0.0028 0.0946 0.0077 -0.1508 374. (0.00018) RY*( 2) H 22 s( 40.16%)p 1.49( 59.84%) -0.0019 0.0049 0.6337 0.3882 -0.6182 0.2559 375. (0.00013) RY*( 3) H 22 s( 30.35%)p 2.29( 69.65%) 0.0011 -0.0801 0.5451 -0.3734 0.0148 -0.7462 376. (0.00007) RY*( 4) H 22 s( 30.31%)p 2.30( 69.69%) 377. (0.00004) RY*( 5) H 22 s( 2.38%)p40.97( 97.62%) 378. (0.06471) BD*( 1) C 1 - C 2 ( 48.97%) 0.6998* C 1 s( 25.07%)p 2.98( 74.77%)d 0.01( 0.16%) 0.0003 0.5006 0.0013 -0.0061 -0.0003 -0.1878 0.0200 0.0020 0.0013 0.1622 -0.0155 -0.0021 -0.0011 -0.8279 -0.0025 0.0074 0.0017 -0.0045 0.0028 0.0068 0.0036 -0.0061 -0.0030 0.0005 -0.0004 0.0383 -0.0010 ( 51.03%) -0.7144* C 2 s( 36.21%)p 1.76( 63.75%)d 0.00( 0.04%) -0.0001 0.6012 0.0256 0.0019 0.0018 0.1104 0.0223 -0.0071 -0.0010 -0.0985 -0.0212 0.0057 0.0006 0.7838 0.0137 -0.0079 -0.0024 0.0054 0.0017 0.0094 -0.0007 -0.0077 0.0008 -0.0010 -0.0005 0.0141 -0.0043 379. (0.00919) BD*( 1) C 1 - C 16 ( 50.00%) 0.7071* C 1 s( 27.95%)p 2.57( 71.91%)d 0.00( 0.13%) -0.0000 0.5283 0.0213 -0.0010 0.0003 0.6468 -0.0079 -0.0080 0.0007 -0.5438 0.0060 0.0068 -0.0006 0.0657 -0.0224 0.0025 0.0015 -0.0311 0.0020 -0.0109 0.0051 0.0091 -0.0043 0.0055 -0.0004 -0.0084 -0.0044 ( 50.00%) -0.7071* C 16 s( 27.95%)p 2.57( 71.91%)d 0.00( 0.13%) -0.0000 0.5283 0.0213 -0.0010 0.0003 -0.6468 0.0079 0.0080 -0.0007 0.5438 -0.0060 -0.0068 0.0006 0.0657 -0.0224 0.0025 0.0015 -0.0311 0.0020 0.0109 -0.0051 -0.0091 0.0043 0.0055 -0.0004 -0.0084 -0.0044 380. (0.01114) BD*( 1) C 1 - H 21 ( 38.47%) 0.6203* C 1 s( 23.50%)p 3.25( 76.42%)d 0.00( 0.08%) -0.0001 0.4847 -0.0094 0.0037 0.0001 0.1985 0.0117 0.0012 0.0021 0.7538 0.0092 0.0044 0.0003 0.3953 -0.0071 0.0061 0.0007 0.0127 0.0011 0.0033 0.0008 0.0092 0.0087 -0.0188 -0.0039 -0.0073 -0.0019 ( 61.53%) -0.7844* H 21 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0009 0.0002 -0.0019 -0.0167 -0.0066 381. (0.01095) BD*( 1) C 1 - H 22 ( 38.44%) 0.6200* C 1 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.08%) -0.0001 0.4843 -0.0094 0.0038 0.0001 -0.7105 -0.0071 -0.0045 0.0000 -0.3283 -0.0132 -0.0018 -0.0022 0.3894 -0.0072 0.0061 0.0007 0.0182 0.0026 -0.0084 -0.0083 -0.0045 -0.0024 0.0135 0.0032 -0.0077 -0.0019 ( 61.56%) -0.7846* H 22 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0008 0.0003 0.0162 0.0047 -0.0064 382. (0.10142) BD*( 1) C 2 - N 3 ( 64.54%) 0.8034* C 2 s( 29.59%)p 2.38( 70.30%)d 0.00( 0.10%) 0.0001 0.5440 0.0022 0.0009 -0.0009 0.4925 -0.0105 -0.0033 -0.0028 -0.4131 0.0096 0.0023 0.0024 -0.5378 0.0177 0.0018 0.0049 -0.0139 0.0060 -0.0215 0.0039 0.0178 -0.0040 0.0022 -0.0010 -0.0016 -0.0011 ( 35.46%) -0.5955* N 3 s( 32.17%)p 2.10( 67.71%)d 0.00( 0.12%) -0.0002 0.5672 0.0009 -0.0002 -0.0001 -0.5428 0.0057 -0.0055 -0.0007 0.4524 0.0012 0.0023 0.0004 0.4214 0.0069 -0.0051 -0.0011 -0.0236 -0.0002 -0.0187 -0.0029 0.0141 0.0033 0.0034 0.0002 0.0047 -0.0032 383. (0.01143) BD*( 1) C 2 - O 20 ( 64.98%) 0.8061* C 2 s( 34.14%)p 1.93( 65.76%)d 0.00( 0.10%) -0.0000 0.5827 -0.0432 -0.0027 -0.0024 -0.5737 0.0444 0.0059 -0.0010 0.4804 -0.0364 -0.0050 0.0007 -0.3067 0.0149 0.0020 0.0018 -0.0209 0.0056 0.0149 -0.0041 -0.0129 0.0032 0.0036 -0.0008 -0.0090 0.0027 ( 35.02%) -0.5918* O 20 s( 42.56%)p 1.34( 56.92%)d 0.01( 0.52%) 0.0000 0.6522 0.0143 -0.0047 -0.0001 0.5344 -0.0086 0.0025 -0.0013 -0.4608 0.0082 -0.0018 0.0010 0.2666 -0.0062 -0.0001 -0.0002 -0.0539 -0.0033 0.0311 0.0022 -0.0267 -0.0019 0.0088 0.0005 -0.0237 -0.0015 384. (0.22656) BD*( 2) C 2 - O 20 ( 69.11%) 0.8313* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.14%) 0.0000 0.0033 0.0026 0.0003 0.0004 0.6418 0.0177 0.0108 0.0088 0.7651 0.0230 0.0127 0.0114 0.0034 -0.0028 0.0014 -0.0021 -0.0062 -0.0006 -0.0109 -0.0013 -0.0124 -0.0016 -0.0336 -0.0000 -0.0004 -0.0001 ( 30.89%) -0.5558* O 20 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0013 0.0002 0.0009 0.0000 0.6473 -0.0095 0.0017 -0.0014 0.7594 -0.0105 0.0011 -0.0018 0.0117 -0.0001 0.0003 -0.0002 0.0100 -0.0000 0.0147 0.0002 0.0159 0.0003 0.0581 0.0008 0.0001 -0.0000 385. (0.04294) BD*( 1) N 3 - C 4 ( 36.40%) 0.6033* N 3 s( 35.52%)p 1.81( 64.42%)d 0.00( 0.06%) -0.0001 0.5959 0.0021 0.0065 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.8026 0.0010 0.0078 -0.0011 -0.0077 0.0029 -0.0000 0.0000 0.0000 -0.0000 0.0018 -0.0008 0.0228 0.0052 ( 63.60%) -0.7975* C 4 s( 25.61%)p 2.90( 74.31%)d 0.00( 0.08%) -0.0001 0.5059 -0.0097 -0.0026 -0.0008 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8619 -0.0151 -0.0040 -0.0024 -0.0017 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.0024 0.0255 -0.0132 386. (0.10142) BD*( 1) N 3 - C 15 ( 35.46%) 0.5955* N 3 s( 32.17%)p 2.10( 67.71%)d 0.00( 0.12%) 0.0002 -0.5672 -0.0009 0.0002 0.0001 -0.5428 0.0057 -0.0055 -0.0007 0.4524 0.0012 0.0023 0.0004 -0.4214 -0.0069 0.0051 0.0011 0.0236 0.0002 -0.0187 -0.0029 0.0141 0.0033 -0.0034 -0.0002 -0.0047 0.0032 ( 64.54%) -0.8034* C 15 s( 29.59%)p 2.38( 70.30%)d 0.00( 0.10%) -0.0001 -0.5440 -0.0022 -0.0009 0.0009 0.4925 -0.0105 -0.0033 -0.0028 -0.4131 0.0096 0.0023 0.0024 0.5378 -0.0177 -0.0018 -0.0049 0.0139 -0.0060 -0.0215 0.0039 0.0178 -0.0040 -0.0022 0.0010 0.0016 0.0011 387. (0.02438) BD*( 1) C 4 - C 5 ( 48.82%) 0.6987* C 4 s( 37.12%)p 1.69( 62.81%)d 0.00( 0.07%) -0.0000 0.6093 0.0011 0.0007 0.0003 0.0096 0.0054 -0.0010 -0.0004 -0.7068 0.0075 -0.0028 0.0018 -0.3578 -0.0167 -0.0006 0.0032 -0.0007 -0.0009 0.0014 0.0005 0.0115 -0.0074 -0.0195 -0.0054 -0.0007 0.0085 ( 51.18%) -0.7154* C 5 s( 34.87%)p 1.86( 65.00%)d 0.00( 0.13%) 0.0001 0.5905 -0.0048 0.0003 0.0018 0.0106 0.0009 0.0001 0.0003 0.6832 0.0066 -0.0107 0.0027 0.4269 -0.0269 -0.0045 -0.0018 0.0003 0.0000 0.0005 -0.0001 0.0142 0.0104 -0.0304 -0.0003 0.0025 -0.0054 388. (0.36877) BD*( 2) C 4 - C 5 ( 47.51%) 0.6893* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0000 0.0054 -0.0005 0.0001 -0.0002 -0.9997 -0.0145 -0.0009 -0.0062 -0.0069 0.0026 0.0010 -0.0068 -0.0042 0.0008 -0.0003 0.0007 0.0079 -0.0039 0.0120 0.0008 0.0006 0.0007 0.0008 0.0008 0.0000 0.0004 ( 52.49%) -0.7245* C 5 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0088 0.0034 0.0011 0.0005 -0.9996 -0.0055 -0.0097 -0.0039 0.0082 -0.0015 -0.0024 -0.0003 -0.0004 0.0009 0.0021 0.0015 -0.0209 -0.0042 0.0007 -0.0015 0.0005 -0.0002 0.0007 -0.0009 -0.0019 0.0007 389. (0.02439) BD*( 1) C 4 - C 9 ( 48.82%) 0.6987* C 4 s( 37.11%)p 1.69( 62.82%)d 0.00( 0.07%) 0.0000 -0.6092 -0.0011 -0.0007 -0.0003 0.0001 0.0052 -0.0010 -0.0004 -0.7069 0.0076 -0.0028 0.0018 0.3578 0.0168 0.0005 -0.0032 0.0008 0.0008 0.0016 0.0005 0.0115 -0.0073 0.0195 0.0054 0.0007 -0.0085 ( 51.18%) -0.7154* C 9 s( 34.87%)p 1.86( 65.00%)d 0.00( 0.13%) -0.0001 -0.5905 0.0048 -0.0003 -0.0018 0.0103 0.0009 0.0001 0.0003 0.6832 0.0066 -0.0107 0.0027 -0.4269 0.0269 0.0045 0.0018 -0.0003 0.0000 0.0004 -0.0001 0.0142 0.0104 0.0304 0.0003 -0.0025 0.0054 390. (0.01462) BD*( 1) C 5 - C 6 ( 49.52%) 0.7037* C 5 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.10%) 0.0001 -0.6010 0.0172 0.0007 0.0004 -0.0053 0.0004 -0.0002 -0.0002 0.0220 -0.0403 0.0043 -0.0013 0.7969 -0.0149 -0.0087 -0.0001 -0.0001 -0.0001 0.0002 0.0002 0.0074 -0.0013 0.0142 -0.0074 -0.0248 -0.0094 ( 50.48%) -0.7105* C 6 s( 35.54%)p 1.81( 64.34%)d 0.00( 0.12%) -0.0001 -0.5961 0.0096 0.0004 -0.0007 -0.0013 -0.0004 0.0003 0.0002 0.0261 -0.0407 -0.0046 -0.0020 -0.8004 0.0174 -0.0128 -0.0017 -0.0001 0.0000 0.0002 -0.0002 -0.0056 0.0020 0.0139 -0.0092 -0.0281 -0.0073 391. (0.01283) BD*( 1) C 5 - H 14 ( 38.89%) 0.6236* C 5 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.05%) -0.0004 0.5366 0.0179 -0.0000 -0.0011 -0.0014 -0.0039 -0.0024 -0.0006 -0.7286 -0.0075 -0.0035 0.0013 0.4245 0.0104 -0.0021 -0.0029 0.0007 -0.0008 -0.0010 0.0006 -0.0128 -0.0098 -0.0113 -0.0051 0.0041 -0.0050 ( 61.11%) -0.7817* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0004 -0.0019 0.0173 -0.0110 392. (0.01605) BD*( 1) C 6 - C 7 ( 49.91%) 0.7065* C 6 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) -0.0001 -0.5991 0.0135 0.0009 0.0006 -0.0015 -0.0001 -0.0000 -0.0001 -0.6766 -0.0037 -0.0127 -0.0013 0.4240 -0.0444 0.0020 -0.0012 0.0000 -0.0000 -0.0002 0.0001 0.0120 0.0098 0.0290 -0.0020 -0.0010 0.0052 ( 50.09%) -0.7078* C 7 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) -0.0001 -0.5971 0.0117 0.0006 -0.0001 -0.0010 0.0001 -0.0000 0.0001 0.7058 -0.0372 -0.0084 -0.0001 -0.3766 -0.0253 0.0102 -0.0017 -0.0000 0.0000 -0.0000 -0.0000 0.0176 0.0080 0.0246 -0.0012 -0.0092 0.0083 393. (0.33110) BD*( 2) C 6 - C 7 ( 49.87%) 0.7062* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0020 0.0010 0.0002 0.0001 -0.9996 -0.0158 0.0163 -0.0013 0.0005 -0.0002 0.0001 0.0000 0.0002 0.0004 0.0001 -0.0000 -0.0152 -0.0063 -0.0030 0.0023 0.0001 -0.0002 0.0003 -0.0002 -0.0003 0.0002 ( 50.13%) -0.7080* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0001 0.0000 0.0001 -0.0000 -0.9996 -0.0181 -0.0160 -0.0022 -0.0014 0.0000 0.0002 0.0001 -0.0002 -0.0001 -0.0001 -0.0001 0.0058 0.0049 -0.0152 -0.0035 -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0001 394. (0.01367) BD*( 1) C 6 - H 13 ( 39.51%) 0.6286* C 6 s( 28.42%)p 2.52( 71.54%)d 0.00( 0.04%) -0.0004 0.5327 0.0193 0.0011 -0.0000 0.0006 -0.0005 -0.0000 -0.0001 -0.7340 -0.0141 0.0016 0.0018 -0.4200 -0.0076 0.0022 0.0009 0.0002 -0.0001 -0.0001 0.0000 0.0135 0.0091 -0.0105 -0.0062 -0.0037 -0.0027 ( 60.49%) -0.7777* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 -0.0001 0.0179 0.0099 395. (0.01605) BD*( 1) C 7 - C 8 ( 50.09%) 0.7078* C 7 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0001 0.5971 -0.0117 -0.0006 0.0001 -0.0011 0.0001 -0.0000 0.0001 0.7058 -0.0372 -0.0084 -0.0001 0.3766 0.0252 -0.0102 0.0017 0.0000 -0.0000 -0.0000 -0.0000 0.0176 0.0080 -0.0246 0.0012 0.0092 -0.0083 ( 49.91%) -0.7065* C 8 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0001 0.5991 -0.0135 -0.0009 -0.0006 -0.0007 -0.0001 -0.0001 -0.0001 -0.6767 -0.0037 -0.0127 -0.0013 -0.4240 0.0444 -0.0020 0.0012 -0.0001 0.0000 -0.0002 0.0001 0.0120 0.0098 -0.0290 0.0020 0.0010 -0.0052 396. (0.01391) BD*( 1) C 7 - H 12 ( 39.58%) 0.6291* C 7 s( 28.54%)p 2.50( 71.41%)d 0.00( 0.05%) -0.0004 0.5339 0.0194 0.0011 -0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.8449 -0.0163 -0.0027 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.0013 0.0181 0.0107 ( 60.42%) -0.7773* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0010 0.0000 0.0000 0.0206 397. (0.01462) BD*( 1) C 8 - C 9 ( 50.48%) 0.7105* C 8 s( 35.54%)p 1.81( 64.34%)d 0.00( 0.12%) 0.0001 0.5961 -0.0096 -0.0004 0.0007 -0.0007 -0.0003 0.0003 0.0002 0.0261 -0.0407 -0.0046 -0.0020 0.8004 -0.0174 0.0128 0.0017 0.0001 -0.0000 0.0002 -0.0002 -0.0056 0.0020 -0.0139 0.0092 0.0281 0.0073 ( 49.52%) -0.7037* C 9 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.10%) -0.0001 0.6010 -0.0172 -0.0007 -0.0004 -0.0051 0.0004 -0.0002 -0.0002 0.0220 -0.0403 0.0043 -0.0013 -0.7969 0.0149 0.0087 0.0001 0.0001 0.0001 0.0002 0.0002 0.0074 -0.0013 -0.0142 0.0074 0.0248 0.0094 398. (0.32180) BD*( 2) C 8 - C 9 ( 49.54%) 0.7038* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0007 -0.0019 -0.0005 -0.0004 -0.9995 -0.0172 0.0164 -0.0025 0.0008 -0.0010 0.0009 0.0001 -0.0006 -0.0012 0.0004 0.0005 0.0099 0.0011 -0.0140 -0.0051 0.0004 -0.0002 -0.0009 0.0005 0.0001 -0.0002 ( 50.46%) -0.7104* C 9 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 -0.0088 -0.0040 -0.0015 -0.0004 -0.9996 -0.0100 -0.0160 -0.0023 0.0076 -0.0004 -0.0016 -0.0002 0.0001 -0.0011 -0.0023 -0.0005 0.0128 0.0004 0.0100 0.0085 0.0004 0.0000 -0.0007 0.0005 0.0021 -0.0012 399. (0.01367) BD*( 1) C 8 - H 11 ( 39.51%) 0.6286* C 8 s( 28.42%)p 2.52( 71.54%)d 0.00( 0.04%) 0.0004 -0.5327 -0.0193 -0.0011 0.0000 -0.0004 -0.0005 -0.0000 -0.0001 -0.7340 -0.0141 0.0016 0.0018 0.4200 0.0076 -0.0022 -0.0009 -0.0002 0.0001 -0.0001 0.0000 0.0135 0.0091 0.0105 0.0062 0.0037 0.0027 ( 60.49%) -0.7777* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 -0.0001 0.0179 -0.0099 400. (0.01283) BD*( 1) C 9 - H 10 ( 38.89%) 0.6236* C 9 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0004 -0.5366 -0.0179 0.0000 0.0011 -0.0008 -0.0039 -0.0023 -0.0006 -0.7286 -0.0075 -0.0035 0.0013 -0.4245 -0.0104 0.0021 0.0029 -0.0007 0.0008 -0.0010 0.0006 -0.0128 -0.0098 0.0113 0.0051 -0.0041 0.0050 ( 61.11%) -0.7817* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0004 -0.0019 0.0173 0.0110 401. (0.06471) BD*( 1) C 15 - C 16 ( 51.03%) 0.7144* C 15 s( 36.21%)p 1.76( 63.75%)d 0.00( 0.04%) -0.0001 0.6012 0.0256 0.0019 0.0018 -0.1104 -0.0223 0.0071 0.0010 0.0985 0.0212 -0.0057 -0.0006 0.7838 0.0137 -0.0079 -0.0024 0.0054 0.0017 -0.0094 0.0007 0.0077 -0.0008 -0.0010 -0.0005 0.0141 -0.0043 ( 48.97%) -0.6998* C 16 s( 25.07%)p 2.98( 74.77%)d 0.01( 0.16%) 0.0003 0.5006 0.0013 -0.0061 -0.0003 0.1878 -0.0200 -0.0020 -0.0013 -0.1622 0.0155 0.0021 0.0011 -0.8279 -0.0025 0.0074 0.0017 -0.0045 0.0028 -0.0068 -0.0036 0.0061 0.0030 0.0005 -0.0004 0.0383 -0.0010 402. (0.01143) BD*( 1) C 15 - O 19 ( 64.98%) 0.8061* C 15 s( 34.14%)p 1.93( 65.76%)d 0.00( 0.10%) 0.0000 -0.5827 0.0432 0.0027 0.0024 -0.5737 0.0444 0.0059 -0.0010 0.4804 -0.0364 -0.0050 0.0007 0.3067 -0.0149 -0.0020 -0.0018 0.0209 -0.0056 0.0149 -0.0041 -0.0129 0.0032 -0.0036 0.0008 0.0090 -0.0027 ( 35.02%) -0.5918* O 19 s( 42.56%)p 1.34( 56.92%)d 0.01( 0.52%) -0.0000 -0.6522 -0.0143 0.0047 0.0001 0.5344 -0.0086 0.0025 -0.0013 -0.4608 0.0082 -0.0018 0.0010 -0.2666 0.0062 0.0001 0.0002 0.0539 0.0033 0.0311 0.0022 -0.0267 -0.0019 -0.0088 -0.0005 0.0237 0.0015 403. (0.22656) BD*( 2) C 15 - O 19 ( 69.11%) 0.8313* C 15 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.14%) -0.0000 -0.0033 -0.0026 -0.0003 -0.0004 0.6418 0.0177 0.0108 0.0088 0.7651 0.0230 0.0127 0.0114 -0.0034 0.0028 -0.0014 0.0021 0.0062 0.0006 -0.0109 -0.0013 -0.0124 -0.0016 0.0336 0.0000 0.0004 0.0001 ( 30.89%) -0.5558* O 19 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0013 -0.0002 -0.0009 -0.0000 0.6473 -0.0095 0.0017 -0.0014 0.7594 -0.0105 0.0011 -0.0018 -0.0117 0.0001 -0.0003 0.0002 -0.0100 0.0000 0.0147 0.0002 0.0159 0.0003 -0.0581 -0.0008 -0.0001 0.0000 404. (0.01095) BD*( 1) C 16 - H 17 ( 38.44%) 0.6200* C 16 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.08%) 0.0001 -0.4843 0.0094 -0.0038 -0.0001 -0.7105 -0.0071 -0.0045 0.0000 -0.3283 -0.0132 -0.0018 -0.0022 -0.3894 0.0072 -0.0061 -0.0007 -0.0182 -0.0026 -0.0084 -0.0083 -0.0045 -0.0024 -0.0135 -0.0032 0.0077 0.0019 ( 61.56%) -0.7846* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0008 -0.0003 0.0162 0.0047 0.0064 405. (0.01114) BD*( 1) C 16 - H 18 ( 38.47%) 0.6203* C 16 s( 23.50%)p 3.25( 76.42%)d 0.00( 0.08%) 0.0001 -0.4847 0.0094 -0.0037 -0.0001 0.1985 0.0117 0.0012 0.0021 0.7538 0.0092 0.0044 0.0003 -0.3953 0.0071 -0.0061 -0.0007 -0.0127 -0.0011 0.0033 0.0008 0.0092 0.0087 0.0188 0.0039 0.0073 0.0019 ( 61.53%) -0.7844* H 18 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0009 -0.0002 -0.0019 -0.0167 0.0066 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 2 164.5 139.3 -- -- -- 12.1 317.7 3.4 2. BD ( 1) C 1 - C 16 90.0 320.0 86.7 319.9 3.3 86.7 139.9 3.3 3. BD ( 1) C 1 - H 21 63.7 76.5 63.6 74.5 1.9 -- -- -- 4. BD ( 1) C 1 - H 22 64.2 203.5 64.1 205.6 1.9 -- -- -- 5. BD ( 1) C 2 - N 3 123.6 319.7 129.6 320.0 6.0 59.2 140.0 2.9 6. BD ( 1) C 2 - O 20 111.2 139.6 112.8 140.0 1.6 -- -- -- 7. BD ( 2) C 2 - O 20 111.2 139.6 90.0 50.1 89.6 89.3 49.5 89.7 9. BD ( 1) N 3 - C 15 56.4 319.7 59.2 320.0 2.9 129.6 140.0 6.0 10. BD ( 1) C 4 - C 5 119.8 269.8 118.0 271.1 2.1 -- -- -- 11. BD ( 2) C 4 - C 5 119.8 269.8 90.2 180.6 89.3 89.8 179.8 89.8 12. BD ( 1) C 4 - C 9 119.8 89.8 118.0 90.3 1.8 -- -- -- 13. BD ( 1) C 5 - C 6 179.7 56.2 -- -- -- 1.5 86.8 1.7 15. BD ( 1) C 6 - C 7 120.1 90.0 118.7 89.9 1.4 -- -- -- 16. BD ( 2) C 6 - C 7 120.1 90.0 90.0 180.0 90.0 90.0 0.1 90.0 18. BD ( 1) C 7 - C 8 59.9 90.0 -- -- -- 118.7 269.9 1.4 20. BD ( 1) C 8 - C 9 0.3 56.2 1.5 268.3 1.7 -- -- -- 21. BD ( 2) C 8 - C 9 0.3 56.2 90.0 0.0 89.8 89.8 359.7 90.4 24. BD ( 1) C 15 - C 16 15.5 139.3 12.1 137.7 3.4 -- -- -- 25. BD ( 1) C 15 - O 19 111.2 319.6 112.8 320.0 1.6 -- -- -- 26. BD ( 2) C 15 - O 19 111.2 319.6 90.0 230.1 89.6 89.3 229.5 89.7 27. BD ( 1) C 16 - H 17 64.2 23.5 64.1 25.6 1.9 -- -- -- 28. BD ( 1) C 16 - H 18 63.7 256.5 63.6 254.5 1.9 -- -- -- 42. LP ( 1) N 3 -- -- 90.0 50.2 -- -- -- -- 43. LP ( 1) O 19 -- -- 110.3 319.4 -- -- -- -- 44. LP ( 2) O 19 -- -- 159.4 141.2 -- -- -- -- 45. LP ( 1) O 20 -- -- 110.3 139.4 -- -- -- -- 46. LP ( 2) O 20 -- -- 159.4 321.2 -- -- -- -- 382. BD*( 1) C 2 - N 3 123.6 319.7 129.6 320.0 6.0 59.2 140.0 2.9 384. BD*( 2) C 2 - O 20 111.2 139.6 90.0 50.1 89.6 89.3 49.5 89.7 386. BD*( 1) N 3 - C 15 56.4 319.7 59.2 320.0 2.9 129.6 140.0 6.0 388. BD*( 2) C 4 - C 5 119.8 269.8 90.2 180.6 89.3 89.8 179.8 89.8 393. BD*( 2) C 6 - C 7 120.1 90.0 90.0 180.0 90.0 90.0 0.1 90.0 398. BD*( 2) C 8 - C 9 0.3 56.2 90.0 0.0 89.8 89.8 359.7 90.4 403. BD*( 2) C 15 - O 19 111.2 319.6 90.0 230.1 89.6 89.3 229.5 89.7 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 /294. RY*( 3) C 16 0.73 1.67 0.031 1. BD ( 1) C 1 - C 2 /346. RY*( 1) O 20 1.24 1.58 0.040 1. BD ( 1) C 1 - C 2 /379. BD*( 1) C 1 - C 16 0.57 1.01 0.022 1. BD ( 1) C 1 - C 2 /383. BD*( 1) C 2 - O 20 1.24 1.27 0.035 1. BD ( 1) C 1 - C 2 /385. BD*( 1) N 3 - C 4 4.47 1.03 0.061 1. BD ( 1) C 1 - C 2 /401. BD*( 1) C 15 - C 16 1.07 1.01 0.030 1. BD ( 1) C 1 - C 2 /404. BD*( 1) C 16 - H 17 0.72 1.03 0.024 1. BD ( 1) C 1 - C 2 /405. BD*( 1) C 16 - H 18 0.74 1.03 0.025 2. BD ( 1) C 1 - C 16 /382. BD*( 1) C 2 - N 3 0.60 1.02 0.023 2. BD ( 1) C 1 - C 16 /383. BD*( 1) C 2 - O 20 4.34 1.25 0.066 2. BD ( 1) C 1 - C 16 /386. BD*( 1) N 3 - C 15 0.60 1.02 0.023 2. BD ( 1) C 1 - C 16 /402. BD*( 1) C 15 - O 19 4.34 1.25 0.066 3. BD ( 1) C 1 - H 21 /293. RY*( 2) C 16 0.59 1.46 0.026 3. BD ( 1) C 1 - H 21 /382. BD*( 1) C 2 - N 3 1.12 0.91 0.029 3. BD ( 1) C 1 - H 21 /384. BD*( 2) C 2 - O 20 4.65 0.52 0.046 3. BD ( 1) C 1 - H 21 /404. BD*( 1) C 16 - H 17 0.85 0.90 0.025 3. BD ( 1) C 1 - H 21 /405. BD*( 1) C 16 - H 18 0.87 0.90 0.025 4. BD ( 1) C 1 - H 22 /293. RY*( 2) C 16 0.54 1.46 0.025 4. BD ( 1) C 1 - H 22 /382. BD*( 1) C 2 - N 3 1.11 0.91 0.029 4. BD ( 1) C 1 - H 22 /384. BD*( 2) C 2 - O 20 4.66 0.52 0.046 4. BD ( 1) C 1 - H 22 /404. BD*( 1) C 16 - H 17 0.91 0.90 0.026 4. BD ( 1) C 1 - H 22 /405. BD*( 1) C 16 - H 18 0.85 0.90 0.025 5. BD ( 1) C 2 - N 3 /113. RY*( 1) C 4 1.46 2.00 0.048 5. BD ( 1) C 2 - N 3 /271. RY*( 2) C 15 0.51 2.58 0.033 5. BD ( 1) C 2 - N 3 /273. RY*( 4) C 15 0.87 3.00 0.046 5. BD ( 1) C 2 - N 3 /346. RY*( 1) O 20 0.53 1.74 0.027 5. BD ( 1) C 2 - N 3 /383. BD*( 1) C 2 - O 20 0.73 1.42 0.029 5. BD ( 1) C 2 - N 3 /385. BD*( 1) N 3 - C 4 1.80 1.18 0.041 5. BD ( 1) C 2 - N 3 /386. BD*( 1) N 3 - C 15 0.87 1.19 0.029 5. BD ( 1) C 2 - N 3 /387. BD*( 1) C 4 - C 5 1.20 1.37 0.036 5. BD ( 1) C 2 - N 3 /388. BD*( 2) C 4 - C 5 0.70 0.83 0.024 5. BD ( 1) C 2 - N 3 /402. BD*( 1) C 15 - O 19 2.94 1.42 0.058 6. BD ( 1) C 2 - O 20 / 69. RY*( 1) C 2 1.68 2.20 0.054 6. BD ( 1) C 2 - O 20 /378. BD*( 1) C 1 - C 2 1.36 1.47 0.041 6. BD ( 1) C 2 - O 20 /382. BD*( 1) C 2 - N 3 0.73 1.49 0.030 6. BD ( 1) C 2 - O 20 /386. BD*( 1) N 3 - C 15 1.07 1.49 0.037 7. BD ( 2) C 2 - O 20 /380. BD*( 1) C 1 - H 21 0.89 0.77 0.023 7. BD ( 2) C 2 - O 20 /381. BD*( 1) C 1 - H 22 0.89 0.77 0.023 7. BD ( 2) C 2 - O 20 /384. BD*( 2) C 2 - O 20 0.60 0.39 0.015 8. BD ( 1) N 3 - C 4 / 69. RY*( 1) C 2 1.13 1.88 0.041 8. BD ( 1) N 3 - C 4 /135. RY*( 1) C 5 0.89 2.11 0.039 8. BD ( 1) N 3 - C 4 /223. RY*( 1) C 9 0.89 2.11 0.039 8. BD ( 1) N 3 - C 4 /270. RY*( 1) C 15 1.13 1.88 0.041 8. BD ( 1) N 3 - C 4 /378. BD*( 1) C 1 - C 2 1.07 1.15 0.032 8. BD ( 1) N 3 - C 4 /382. BD*( 1) C 2 - N 3 1.38 1.18 0.037 8. BD ( 1) N 3 - C 4 /386. BD*( 1) N 3 - C 15 1.38 1.18 0.037 8. BD ( 1) N 3 - C 4 /387. BD*( 1) C 4 - C 5 1.09 1.36 0.034 8. BD ( 1) N 3 - C 4 /389. BD*( 1) C 4 - C 9 1.09 1.36 0.034 8. BD ( 1) N 3 - C 4 /390. BD*( 1) C 5 - C 6 1.38 1.37 0.039 8. BD ( 1) N 3 - C 4 /397. BD*( 1) C 8 - C 9 1.38 1.37 0.039 8. BD ( 1) N 3 - C 4 /401. BD*( 1) C 15 - C 16 1.07 1.15 0.032 9. BD ( 1) N 3 - C 15 / 70. RY*( 2) C 2 0.51 2.58 0.033 9. BD ( 1) N 3 - C 15 / 72. RY*( 4) C 2 0.87 3.00 0.046 9. BD ( 1) N 3 - C 15 /113. RY*( 1) C 4 1.46 2.00 0.048 9. BD ( 1) N 3 - C 15 /324. RY*( 1) O 19 0.53 1.74 0.027 9. BD ( 1) N 3 - C 15 /382. BD*( 1) C 2 - N 3 0.87 1.19 0.029 9. BD ( 1) N 3 - C 15 /383. BD*( 1) C 2 - O 20 2.94 1.42 0.058 9. BD ( 1) N 3 - C 15 /385. BD*( 1) N 3 - C 4 1.79 1.18 0.041 9. BD ( 1) N 3 - C 15 /388. BD*( 2) C 4 - C 5 0.71 0.83 0.024 9. BD ( 1) N 3 - C 15 /389. BD*( 1) C 4 - C 9 1.18 1.37 0.036 9. BD ( 1) N 3 - C 15 /402. BD*( 1) C 15 - O 19 0.73 1.42 0.029 10. BD ( 1) C 4 - C 5 / 91. RY*( 1) N 3 1.36 1.55 0.041 10. BD ( 1) C 4 - C 5 /157. RY*( 1) C 6 1.55 1.97 0.050 10. BD ( 1) C 4 - C 5 /158. RY*( 2) C 6 1.33 2.04 0.047 10. BD ( 1) C 4 - C 5 /223. RY*( 1) C 9 0.98 2.03 0.040 10. BD ( 1) C 4 - C 5 /224. RY*( 2) C 9 0.82 1.93 0.036 10. BD ( 1) C 4 - C 5 /382. BD*( 1) C 2 - N 3 1.97 1.09 0.042 10. BD ( 1) C 4 - C 5 /385. BD*( 1) N 3 - C 4 1.16 1.08 0.032 10. BD ( 1) C 4 - C 5 /389. BD*( 1) C 4 - C 9 4.59 1.27 0.068 10. BD ( 1) C 4 - C 5 /390. BD*( 1) C 5 - C 6 2.94 1.28 0.055 10. BD ( 1) C 4 - C 5 /391. BD*( 1) C 5 - H 14 1.08 1.15 0.032 10. BD ( 1) C 4 - C 5 /394. BD*( 1) C 6 - H 13 2.20 1.14 0.045 10. BD ( 1) C 4 - C 5 /400. BD*( 1) C 9 - H 10 2.18 1.15 0.045 11. BD ( 2) C 4 - C 5 /159. RY*( 3) C 6 0.93 0.74 0.026 11. BD ( 2) C 4 - C 5 /225. RY*( 3) C 9 0.86 1.10 0.030 11. BD ( 2) C 4 - C 5 /382. BD*( 1) C 2 - N 3 1.86 0.65 0.033 11. BD ( 2) C 4 - C 5 /386. BD*( 1) N 3 - C 15 1.57 0.65 0.030 11. BD ( 2) C 4 - C 5 /393. BD*( 2) C 6 - C 7 19.24 0.29 0.067 11. BD ( 2) C 4 - C 5 /398. BD*( 2) C 8 - C 9 20.44 0.29 0.069 12. BD ( 1) C 4 - C 9 / 91. RY*( 1) N 3 1.37 1.55 0.041 12. BD ( 1) C 4 - C 9 /135. RY*( 1) C 5 0.98 2.03 0.040 12. BD ( 1) C 4 - C 9 /136. RY*( 2) C 5 0.80 1.91 0.035 12. BD ( 1) C 4 - C 9 /201. RY*( 1) C 8 1.55 1.97 0.050 12. BD ( 1) C 4 - C 9 /202. RY*( 2) C 8 1.33 2.04 0.047 12. BD ( 1) C 4 - C 9 /385. BD*( 1) N 3 - C 4 1.16 1.08 0.032 12. BD ( 1) C 4 - C 9 /386. BD*( 1) N 3 - C 15 1.94 1.09 0.042 12. BD ( 1) C 4 - C 9 /387. BD*( 1) C 4 - C 5 4.58 1.27 0.068 12. BD ( 1) C 4 - C 9 /391. BD*( 1) C 5 - H 14 2.18 1.15 0.045 12. BD ( 1) C 4 - C 9 /397. BD*( 1) C 8 - C 9 2.94 1.28 0.055 12. BD ( 1) C 4 - C 9 /399. BD*( 1) C 8 - H 11 2.20 1.14 0.045 12. BD ( 1) C 4 - C 9 /400. BD*( 1) C 9 - H 10 1.08 1.15 0.032 13. BD ( 1) C 5 - C 6 /113. RY*( 1) C 4 0.86 1.89 0.036 13. BD ( 1) C 5 - C 6 /114. RY*( 2) C 4 1.33 2.03 0.047 13. BD ( 1) C 5 - C 6 /115. RY*( 3) C 4 0.62 1.92 0.031 13. BD ( 1) C 5 - C 6 /179. RY*( 1) C 7 1.22 1.98 0.044 13. BD ( 1) C 5 - C 6 /180. RY*( 2) C 7 1.30 2.05 0.046 13. BD ( 1) C 5 - C 6 /385. BD*( 1) N 3 - C 4 4.53 1.08 0.063 13. BD ( 1) C 5 - C 6 /387. BD*( 1) C 4 - C 5 3.30 1.26 0.058 13. BD ( 1) C 5 - C 6 /391. BD*( 1) C 5 - H 14 1.16 1.14 0.033 13. BD ( 1) C 5 - C 6 /392. BD*( 1) C 6 - C 7 2.75 1.27 0.053 13. BD ( 1) C 5 - C 6 /394. BD*( 1) C 6 - H 13 0.91 1.13 0.029 13. BD ( 1) C 5 - C 6 /396. BD*( 1) C 7 - H 12 2.42 1.14 0.047 14. BD ( 1) C 5 - H 14 /114. RY*( 2) C 4 1.81 1.85 0.052 14. BD ( 1) C 5 - H 14 /117. RY*( 5) C 4 0.65 3.82 0.045 14. BD ( 1) C 5 - H 14 /157. RY*( 1) C 6 1.15 1.78 0.040 14. BD ( 1) C 5 - H 14 /385. BD*( 1) N 3 - C 4 0.96 0.89 0.026 14. BD ( 1) C 5 - H 14 /387. BD*( 1) C 4 - C 5 0.70 1.08 0.025 14. BD ( 1) C 5 - H 14 /389. BD*( 1) C 4 - C 9 4.52 1.08 0.062 14. BD ( 1) C 5 - H 14 /390. BD*( 1) C 5 - C 6 0.83 1.09 0.027 14. BD ( 1) C 5 - H 14 /392. BD*( 1) C 6 - C 7 3.67 1.09 0.057 14. BD ( 1) C 5 - H 14 /394. BD*( 1) C 6 - H 13 0.52 0.95 0.020 15. BD ( 1) C 6 - C 7 /135. RY*( 1) C 5 1.41 2.02 0.048 15. BD ( 1) C 6 - C 7 /136. RY*( 2) C 5 1.06 1.90 0.040 15. BD ( 1) C 6 - C 7 /137. RY*( 3) C 5 0.62 1.57 0.028 15. BD ( 1) C 6 - C 7 /201. RY*( 1) C 8 1.23 1.96 0.044 15. BD ( 1) C 6 - C 7 /202. RY*( 2) C 8 1.41 2.03 0.048 15. BD ( 1) C 6 - C 7 /390. BD*( 1) C 5 - C 6 2.73 1.27 0.053 15. BD ( 1) C 6 - C 7 /391. BD*( 1) C 5 - H 14 2.54 1.14 0.048 15. BD ( 1) C 6 - C 7 /394. BD*( 1) C 6 - H 13 1.02 1.13 0.030 15. BD ( 1) C 6 - C 7 /395. BD*( 1) C 7 - C 8 2.71 1.27 0.052 15. BD ( 1) C 6 - C 7 /396. BD*( 1) C 7 - H 12 0.97 1.14 0.030 15. BD ( 1) C 6 - C 7 /399. BD*( 1) C 8 - H 11 2.52 1.13 0.048 16. BD ( 2) C 6 - C 7 /203. RY*( 3) C 8 1.15 0.72 0.028 16. BD ( 2) C 6 - C 7 /388. BD*( 2) C 4 - C 5 21.48 0.28 0.069 16. BD ( 2) C 6 - C 7 /398. BD*( 2) C 8 - C 9 20.06 0.28 0.068 17. BD ( 1) C 6 - H 13 /135. RY*( 1) C 5 1.62 1.84 0.049 17. BD ( 1) C 6 - H 13 /179. RY*( 1) C 7 1.43 1.80 0.045 17. BD ( 1) C 6 - H 13 /387. BD*( 1) C 4 - C 5 3.84 1.08 0.057 17. BD ( 1) C 6 - H 13 /390. BD*( 1) C 5 - C 6 0.59 1.09 0.023 17. BD ( 1) C 6 - H 13 /392. BD*( 1) C 6 - C 7 0.60 1.09 0.023 17. BD ( 1) C 6 - H 13 /395. BD*( 1) C 7 - C 8 3.75 1.09 0.057 18. BD ( 1) C 7 - C 8 /157. RY*( 1) C 6 1.23 1.96 0.044 18. BD ( 1) C 7 - C 8 /158. RY*( 2) C 6 1.41 2.03 0.048 18. BD ( 1) C 7 - C 8 /223. RY*( 1) C 9 1.41 2.02 0.048 18. BD ( 1) C 7 - C 8 /224. RY*( 2) C 9 1.09 1.92 0.041 18. BD ( 1) C 7 - C 8 /225. RY*( 3) C 9 0.61 1.54 0.028 18. BD ( 1) C 7 - C 8 /392. BD*( 1) C 6 - C 7 2.71 1.27 0.052 18. BD ( 1) C 7 - C 8 /394. BD*( 1) C 6 - H 13 2.52 1.13 0.048 18. BD ( 1) C 7 - C 8 /396. BD*( 1) C 7 - H 12 0.97 1.14 0.030 18. BD ( 1) C 7 - C 8 /397. BD*( 1) C 8 - C 9 2.73 1.27 0.053 18. BD ( 1) C 7 - C 8 /399. BD*( 1) C 8 - H 11 1.02 1.13 0.030 18. BD ( 1) C 7 - C 8 /400. BD*( 1) C 9 - H 10 2.54 1.14 0.048 19. BD ( 1) C 7 - H 12 /157. RY*( 1) C 6 1.54 1.78 0.047 19. BD ( 1) C 7 - H 12 /201. RY*( 1) C 8 1.54 1.78 0.047 19. BD ( 1) C 7 - H 12 /390. BD*( 1) C 5 - C 6 3.82 1.09 0.058 19. BD ( 1) C 7 - H 12 /392. BD*( 1) C 6 - C 7 0.60 1.09 0.023 19. BD ( 1) C 7 - H 12 /395. BD*( 1) C 7 - C 8 0.60 1.09 0.023 19. BD ( 1) C 7 - H 12 /397. BD*( 1) C 8 - C 9 3.82 1.09 0.058 20. BD ( 1) C 8 - C 9 /113. RY*( 1) C 4 0.86 1.89 0.036 20. BD ( 1) C 8 - C 9 /114. RY*( 2) C 4 1.32 2.03 0.046 20. BD ( 1) C 8 - C 9 /115. RY*( 3) C 4 0.62 1.92 0.031 20. BD ( 1) C 8 - C 9 /179. RY*( 1) C 7 1.22 1.98 0.044 20. BD ( 1) C 8 - C 9 /180. RY*( 2) C 7 1.30 2.05 0.046 20. BD ( 1) C 8 - C 9 /385. BD*( 1) N 3 - C 4 4.53 1.08 0.063 20. BD ( 1) C 8 - C 9 /389. BD*( 1) C 4 - C 9 3.30 1.26 0.058 20. BD ( 1) C 8 - C 9 /395. BD*( 1) C 7 - C 8 2.75 1.27 0.053 20. BD ( 1) C 8 - C 9 /396. BD*( 1) C 7 - H 12 2.42 1.14 0.047 20. BD ( 1) C 8 - C 9 /399. BD*( 1) C 8 - H 11 0.91 1.13 0.029 20. BD ( 1) C 8 - C 9 /400. BD*( 1) C 9 - H 10 1.16 1.14 0.033 21. BD ( 2) C 8 - C 9 /181. RY*( 3) C 7 1.03 0.72 0.027 21. BD ( 2) C 8 - C 9 /388. BD*( 2) C 4 - C 5 20.90 0.28 0.069 21. BD ( 2) C 8 - C 9 /393. BD*( 2) C 6 - C 7 20.58 0.28 0.068 22. BD ( 1) C 8 - H 11 /179. RY*( 1) C 7 1.43 1.80 0.045 22. BD ( 1) C 8 - H 11 /223. RY*( 1) C 9 1.62 1.84 0.049 22. BD ( 1) C 8 - H 11 /389. BD*( 1) C 4 - C 9 3.84 1.08 0.058 22. BD ( 1) C 8 - H 11 /392. BD*( 1) C 6 - C 7 3.75 1.09 0.057 22. BD ( 1) C 8 - H 11 /395. BD*( 1) C 7 - C 8 0.60 1.09 0.023 22. BD ( 1) C 8 - H 11 /397. BD*( 1) C 8 - C 9 0.59 1.09 0.023 23. BD ( 1) C 9 - H 10 /114. RY*( 2) C 4 1.82 1.85 0.052 23. BD ( 1) C 9 - H 10 /117. RY*( 5) C 4 0.65 3.82 0.045 23. BD ( 1) C 9 - H 10 /201. RY*( 1) C 8 1.15 1.78 0.040 23. BD ( 1) C 9 - H 10 /385. BD*( 1) N 3 - C 4 0.96 0.89 0.026 23. BD ( 1) C 9 - H 10 /387. BD*( 1) C 4 - C 5 4.52 1.08 0.062 23. BD ( 1) C 9 - H 10 /389. BD*( 1) C 4 - C 9 0.70 1.08 0.025 23. BD ( 1) C 9 - H 10 /395. BD*( 1) C 7 - C 8 3.67 1.09 0.057 23. BD ( 1) C 9 - H 10 /397. BD*( 1) C 8 - C 9 0.83 1.09 0.027 23. BD ( 1) C 9 - H 10 /399. BD*( 1) C 8 - H 11 0.52 0.95 0.020 24. BD ( 1) C 15 - C 16 / 49. RY*( 3) C 1 0.73 1.67 0.031 24. BD ( 1) C 15 - C 16 /324. RY*( 1) O 19 1.24 1.58 0.040 24. BD ( 1) C 15 - C 16 /378. BD*( 1) C 1 - C 2 1.07 1.01 0.030 24. BD ( 1) C 15 - C 16 /379. BD*( 1) C 1 - C 16 0.57 1.01 0.022 24. BD ( 1) C 15 - C 16 /380. BD*( 1) C 1 - H 21 0.74 1.03 0.025 24. BD ( 1) C 15 - C 16 /381. BD*( 1) C 1 - H 22 0.72 1.03 0.024 24. BD ( 1) C 15 - C 16 /385. BD*( 1) N 3 - C 4 4.47 1.03 0.061 24. BD ( 1) C 15 - C 16 /402. BD*( 1) C 15 - O 19 1.24 1.27 0.035 25. BD ( 1) C 15 - O 19 /270. RY*( 1) C 15 1.68 2.20 0.054 25. BD ( 1) C 15 - O 19 /382. BD*( 1) C 2 - N 3 1.07 1.49 0.037 25. BD ( 1) C 15 - O 19 /386. BD*( 1) N 3 - C 15 0.73 1.49 0.030 25. BD ( 1) C 15 - O 19 /401. BD*( 1) C 15 - C 16 1.36 1.47 0.041 26. BD ( 2) C 15 - O 19 /403. BD*( 2) C 15 - O 19 0.60 0.39 0.015 26. BD ( 2) C 15 - O 19 /404. BD*( 1) C 16 - H 17 0.89 0.77 0.023 26. BD ( 2) C 15 - O 19 /405. BD*( 1) C 16 - H 18 0.89 0.77 0.023 27. BD ( 1) C 16 - H 17 / 48. RY*( 2) C 1 0.54 1.46 0.025 27. BD ( 1) C 16 - H 17 /380. BD*( 1) C 1 - H 21 0.85 0.90 0.025 27. BD ( 1) C 16 - H 17 /381. BD*( 1) C 1 - H 22 0.91 0.90 0.026 27. BD ( 1) C 16 - H 17 /386. BD*( 1) N 3 - C 15 1.11 0.91 0.029 27. BD ( 1) C 16 - H 17 /403. BD*( 2) C 15 - O 19 4.66 0.52 0.046 28. BD ( 1) C 16 - H 18 / 48. RY*( 2) C 1 0.59 1.46 0.026 28. BD ( 1) C 16 - H 18 /380. BD*( 1) C 1 - H 21 0.87 0.90 0.025 28. BD ( 1) C 16 - H 18 /381. BD*( 1) C 1 - H 22 0.85 0.90 0.025 28. BD ( 1) C 16 - H 18 /386. BD*( 1) N 3 - C 15 1.12 0.91 0.029 28. BD ( 1) C 16 - H 18 /403. BD*( 2) C 15 - O 19 4.65 0.52 0.046 29. CR ( 1) C 1 / 70. RY*( 2) C 2 0.62 11.84 0.076 29. CR ( 1) C 1 /292. RY*( 1) C 16 0.66 10.83 0.076 29. CR ( 1) C 1 /383. BD*( 1) C 2 - O 20 0.67 10.68 0.076 30. CR ( 1) C 2 / 49. RY*( 3) C 1 1.03 11.20 0.096 30. CR ( 1) C 2 /385. BD*( 1) N 3 - C 4 1.16 10.55 0.100 30. CR ( 1) C 2 /386. BD*( 1) N 3 - C 15 0.63 10.56 0.075 31. CR ( 1) N 3 / 70. RY*( 2) C 2 1.67 15.98 0.146 31. CR ( 1) N 3 /114. RY*( 2) C 4 1.57 15.53 0.139 31. CR ( 1) N 3 /116. RY*( 4) C 4 0.57 15.19 0.083 31. CR ( 1) N 3 /271. RY*( 2) C 15 1.67 15.98 0.146 31. CR ( 1) N 3 /383. BD*( 1) C 2 - O 20 0.51 14.82 0.078 31. CR ( 1) N 3 /402. BD*( 1) C 15 - O 19 0.51 14.82 0.078 32. CR ( 1) C 4 /136. RY*( 2) C 5 1.23 11.29 0.105 32. CR ( 1) C 4 /224. RY*( 2) C 9 1.25 11.31 0.106 32. CR ( 1) C 4 /382. BD*( 1) C 2 - N 3 0.79 10.47 0.083 32. CR ( 1) C 4 /386. BD*( 1) N 3 - C 15 0.79 10.47 0.083 32. CR ( 1) C 4 /387. BD*( 1) C 4 - C 5 0.61 10.65 0.073 32. CR ( 1) C 4 /389. BD*( 1) C 4 - C 9 0.61 10.65 0.073 32. CR ( 1) C 4 /390. BD*( 1) C 5 - C 6 0.60 10.65 0.072 32. CR ( 1) C 4 /397. BD*( 1) C 8 - C 9 0.60 10.65 0.072 33. CR ( 1) C 5 /113. RY*( 1) C 4 1.06 11.22 0.097 33. CR ( 1) C 5 /114. RY*( 2) C 4 0.51 11.36 0.068 33. CR ( 1) C 5 /115. RY*( 3) C 4 0.58 11.26 0.072 33. CR ( 1) C 5 /158. RY*( 2) C 6 1.56 11.37 0.119 33. CR ( 1) C 5 /265. RY*( 1) H 14 0.50 11.61 0.068 33. CR ( 1) C 5 /385. BD*( 1) N 3 - C 4 0.63 10.41 0.073 33. CR ( 1) C 5 /389. BD*( 1) C 4 - C 9 0.95 10.60 0.090 33. CR ( 1) C 5 /392. BD*( 1) C 6 - C 7 0.74 10.60 0.079 34. CR ( 1) C 6 /136. RY*( 2) C 5 1.04 11.24 0.096 34. CR ( 1) C 6 /180. RY*( 2) C 7 1.49 11.38 0.116 34. CR ( 1) C 6 /387. BD*( 1) C 4 - C 5 0.73 10.60 0.079 34. CR ( 1) C 6 /395. BD*( 1) C 7 - C 8 0.70 10.61 0.077 35. CR ( 1) C 7 /158. RY*( 2) C 6 1.45 11.37 0.115 35. CR ( 1) C 7 /202. RY*( 2) C 8 1.45 11.37 0.115 35. CR ( 1) C 7 /390. BD*( 1) C 5 - C 6 0.72 10.60 0.078 35. CR ( 1) C 7 /397. BD*( 1) C 8 - C 9 0.72 10.60 0.078 36. CR ( 1) C 8 /180. RY*( 2) C 7 1.49 11.38 0.116 36. CR ( 1) C 8 /224. RY*( 2) C 9 1.07 11.26 0.098 36. CR ( 1) C 8 /389. BD*( 1) C 4 - C 9 0.73 10.60 0.079 36. CR ( 1) C 8 /392. BD*( 1) C 6 - C 7 0.70 10.61 0.077 37. CR ( 1) C 9 /113. RY*( 1) C 4 1.05 11.22 0.097 37. CR ( 1) C 9 /114. RY*( 2) C 4 0.52 11.36 0.069 37. CR ( 1) C 9 /115. RY*( 3) C 4 0.58 11.26 0.072 37. CR ( 1) C 9 /202. RY*( 2) C 8 1.56 11.37 0.119 37. CR ( 1) C 9 /245. RY*( 1) H 10 0.50 11.61 0.068 37. CR ( 1) C 9 /385. BD*( 1) N 3 - C 4 0.63 10.41 0.073 37. CR ( 1) C 9 /387. BD*( 1) C 4 - C 5 0.95 10.60 0.090 37. CR ( 1) C 9 /395. BD*( 1) C 7 - C 8 0.74 10.60 0.079 38. CR ( 1) C 15 /294. RY*( 3) C 16 1.03 11.20 0.096 38. CR ( 1) C 15 /382. BD*( 1) C 2 - N 3 0.63 10.56 0.075 38. CR ( 1) C 15 /385. BD*( 1) N 3 - C 4 1.16 10.55 0.100 39. CR ( 1) C 16 / 47. RY*( 1) C 1 0.66 10.83 0.076 39. CR ( 1) C 16 /271. RY*( 2) C 15 0.62 11.84 0.076 39. CR ( 1) C 16 /402. BD*( 1) C 15 - O 19 0.67 10.68 0.076 40. CR ( 1) O 19 /270. RY*( 1) C 15 7.01 19.93 0.335 40. CR ( 1) O 19 /401. BD*( 1) C 15 - C 16 0.78 19.21 0.111 41. CR ( 1) O 20 / 69. RY*( 1) C 2 7.01 19.93 0.335 41. CR ( 1) O 20 /378. BD*( 1) C 1 - C 2 0.78 19.21 0.111 42. LP ( 1) N 3 / 71. RY*( 3) C 2 1.14 2.63 0.055 42. LP ( 1) N 3 /115. RY*( 3) C 4 1.68 1.50 0.050 42. LP ( 1) N 3 /272. RY*( 3) C 15 1.14 2.63 0.055 42. LP ( 1) N 3 /384. BD*( 2) C 2 - O 20 49.50 0.28 0.109 42. LP ( 1) N 3 /387. BD*( 1) C 4 - C 5 3.07 0.84 0.050 42. LP ( 1) N 3 /388. BD*( 2) C 4 - C 5 10.92 0.30 0.052 42. LP ( 1) N 3 /389. BD*( 1) C 4 - C 9 3.13 0.84 0.051 42. LP ( 1) N 3 /403. BD*( 2) C 15 - O 19 49.50 0.28 0.109 43. LP ( 1) O 19 /270. RY*( 1) C 15 17.87 1.78 0.159 43. LP ( 1) O 19 /386. BD*( 1) N 3 - C 15 1.46 1.08 0.036 43. LP ( 1) O 19 /401. BD*( 1) C 15 - C 16 2.28 1.05 0.044 44. LP ( 2) O 19 /271. RY*( 2) C 15 1.11 2.05 0.044 44. LP ( 2) O 19 /273. RY*( 4) C 15 1.49 2.46 0.056 44. LP ( 2) O 19 /386. BD*( 1) N 3 - C 15 31.21 0.66 0.129 44. LP ( 2) O 19 /401. BD*( 1) C 15 - C 16 21.07 0.63 0.105 45. LP ( 1) O 20 / 69. RY*( 1) C 2 17.87 1.78 0.159 45. LP ( 1) O 20 /378. BD*( 1) C 1 - C 2 2.28 1.05 0.044 45. LP ( 1) O 20 /382. BD*( 1) C 2 - N 3 1.46 1.08 0.036 46. LP ( 2) O 20 / 70. RY*( 2) C 2 1.11 2.05 0.044 46. LP ( 2) O 20 / 72. RY*( 4) C 2 1.49 2.46 0.056 46. LP ( 2) O 20 /378. BD*( 1) C 1 - C 2 21.07 0.63 0.105 46. LP ( 2) O 20 /382. BD*( 1) C 2 - N 3 31.21 0.66 0.129 382. BD*( 1) C 2 - N 3 / 70. RY*( 2) C 2 2.06 1.39 0.206 382. BD*( 1) C 2 - N 3 / 95. RY*( 5) N 3 0.67 0.81 0.092 382. BD*( 1) C 2 - N 3 / 96. RY*( 6) N 3 0.58 1.11 0.100 382. BD*( 1) C 2 - N 3 /383. BD*( 1) C 2 - O 20 0.57 0.23 0.043 382. BD*( 1) C 2 - N 3 /402. BD*( 1) C 15 - O 19 0.64 0.23 0.046 384. BD*( 2) C 2 - O 20 / 71. RY*( 3) C 2 0.69 2.35 0.106 384. BD*( 2) C 2 - O 20 / 76. RY*( 8) C 2 0.72 1.66 0.092 384. BD*( 2) C 2 - O 20 /347. RY*( 2) O 20 0.75 0.81 0.065 384. BD*( 2) C 2 - O 20 /380. BD*( 1) C 1 - H 21 1.11 0.38 0.053 384. BD*( 2) C 2 - O 20 /381. BD*( 1) C 1 - H 22 1.09 0.38 0.053 386. BD*( 1) N 3 - C 15 / 95. RY*( 5) N 3 0.67 0.81 0.092 386. BD*( 1) N 3 - C 15 / 96. RY*( 6) N 3 0.58 1.11 0.100 386. BD*( 1) N 3 - C 15 /271. RY*( 2) C 15 2.06 1.39 0.206 386. BD*( 1) N 3 - C 15 /383. BD*( 1) C 2 - O 20 0.64 0.23 0.046 386. BD*( 1) N 3 - C 15 /402. BD*( 1) C 15 - O 19 0.57 0.23 0.043 388. BD*( 2) C 4 - C 5 /137. RY*( 3) C 5 1.25 0.84 0.067 388. BD*( 2) C 4 - C 5 /382. BD*( 1) C 2 - N 3 0.94 0.36 0.034 388. BD*( 2) C 4 - C 5 /386. BD*( 1) N 3 - C 15 1.11 0.36 0.037 393. BD*( 2) C 6 - C 7 /159. RY*( 3) C 6 2.41 0.45 0.072 393. BD*( 2) C 6 - C 7 /181. RY*( 3) C 7 2.32 0.44 0.070 393. BD*( 2) C 6 - C 7 /197. RY*( 19) C 7 0.56 0.38 0.032 398. BD*( 2) C 8 - C 9 /203. RY*( 3) C 8 2.19 0.44 0.069 398. BD*( 2) C 8 - C 9 /225. RY*( 3) C 9 0.70 0.81 0.053 403. BD*( 2) C 15 - O 19 /272. RY*( 3) C 15 0.69 2.35 0.106 403. BD*( 2) C 15 - O 19 /277. RY*( 8) C 15 0.72 1.66 0.092 403. BD*( 2) C 15 - O 19 /325. RY*( 2) O 19 0.75 0.81 0.065 403. BD*( 2) C 15 - O 19 /404. BD*( 1) C 16 - H 17 1.09 0.38 0.053 403. BD*( 2) C 15 - O 19 /405. BD*( 1) C 16 - H 18 1.11 0.38 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H9NO2) 1. BD ( 1) C 1 - C 2 1.97733 -0.65499 385(v),346(v),383(g),401(v) 405(v),294(v),404(v),379(g) 2. BD ( 1) C 1 - C 16 1.98078 -0.63830 383(v),402(v),382(v),386(v) 3. BD ( 1) C 1 - H 21 1.96871 -0.53085 384(v),382(v),405(v),404(v) 293(v) 4. BD ( 1) C 1 - H 22 1.96863 -0.53059 384(v),382(v),404(v),405(v) 293(v) 5. BD ( 1) C 2 - N 3 1.98307 -0.81283 402(v),385(g),113(v),387(v) 386(g),273(v),388(v),383(g) 346(v),271(v) 6. BD ( 1) C 2 - O 20 1.99458 -1.11475 69(g),378(g),386(v),382(g) 7. BD ( 2) C 2 - O 20 1.98938 -0.39891 380(v),381(v),384(g) 8. BD ( 1) N 3 - C 4 1.98340 -0.79819 386(g),382(g),390(v),397(v) 69(v),270(v),387(g),389(g) 378(v),401(v),135(v),223(v) 9. BD ( 1) N 3 - C 15 1.98307 -0.81283 383(v),385(g),113(v),389(v) 382(g),72(v),388(v),402(g) 324(v),70(v) 10. BD ( 1) C 4 - C 5 1.97194 -0.71288 389(g),390(g),394(v),400(v) 382(v),157(v),91(v),158(v) 385(g),391(g),223(v),224(v) 11. BD ( 2) C 4 - C 5 1.66348 -0.26506 398(v),393(v),382(v),386(v) 159(v),225(v) 12. BD ( 1) C 4 - C 9 1.97185 -0.71289 387(g),397(g),399(v),391(v) 386(v),201(v),91(v),202(v) 385(g),400(g),135(v),136(v) 13. BD ( 1) C 5 - C 6 1.97574 -0.70534 385(v),387(g),392(g),396(v) 114(v),180(v),179(v),391(g) 394(g),113(v),115(v) 14. BD ( 1) C 5 - H 14 1.97694 -0.52331 389(v),392(v),114(v),157(v) 385(v),390(g),387(g),117(v) 394(v) 15. BD ( 1) C 6 - C 7 1.97904 -0.70444 390(g),395(g),391(v),399(v) 135(v),202(v),201(v),136(v) 394(g),396(g),137(v) 16. BD ( 2) C 6 - C 7 1.65792 -0.25668 388(v),398(v),203(v) 17. BD ( 1) C 6 - H 13 1.97894 -0.52086 387(v),395(v),135(v),179(v) 392(g),390(g) 18. BD ( 1) C 7 - C 8 1.97904 -0.70444 397(g),392(g),400(v),394(v) 223(v),158(v),157(v),224(v) 399(g),396(g),225(v) 19. BD ( 1) C 7 - H 12 1.97944 -0.52138 390(v),397(v),157(v),201(v) 392(g),395(g) 20. BD ( 1) C 8 - C 9 1.97574 -0.70534 385(v),389(g),395(g),396(v) 114(v),180(v),179(v),400(g) 399(g),113(v),115(v) 21. BD ( 2) C 8 - C 9 1.65836 -0.25733 388(v),393(v),181(v) 22. BD ( 1) C 8 - H 11 1.97894 -0.52086 389(v),392(v),223(v),179(v) 395(g),397(g) 23. BD ( 1) C 9 - H 10 1.97694 -0.52331 387(v),395(v),114(v),201(v) 385(v),397(g),389(g),117(v) 399(v) 24. BD ( 1) C 15 - C 16 1.97733 -0.65499 385(v),324(v),402(g),378(v) 380(v),49(v),381(v),379(g) 25. BD ( 1) C 15 - O 19 1.99458 -1.11475 270(g),401(g),382(v),386(g) 26. BD ( 2) C 15 - O 19 1.98938 -0.39891 405(v),404(v),403(g) 27. BD ( 1) C 16 - H 17 1.96863 -0.53059 403(v),386(v),381(v),380(v) 48(v) 28. BD ( 1) C 16 - H 18 1.96871 -0.53085 403(v),386(v),380(v),381(v) 48(v) 29. CR ( 1) C 1 1.99923 -10.06702 383(v),292(v),70(v) 30. CR ( 1) C 2 1.99936 -10.17918 385(v),49(v),386(v) 31. CR ( 1) N 3 1.99914 -14.21168 70(v),271(v),114(v),116(v) 383(v),402(v) 32. CR ( 1) C 4 1.99893 -10.08676 224(v),136(v),382(v),386(v) 387(g),389(g),390(v),397(v) 33. CR ( 1) C 5 1.99904 -10.03686 158(v),113(v),389(v),392(v) 385(v),115(v),114(v),265(v) 34. CR ( 1) C 6 1.99916 -10.03716 180(v),136(v),387(v),395(v) 35. CR ( 1) C 7 1.99915 -10.03616 158(v),202(v),390(v),397(v) 36. CR ( 1) C 8 1.99916 -10.03716 180(v),224(v),389(v),392(v) 37. CR ( 1) C 9 1.99904 -10.03686 202(v),113(v),387(v),395(v) 385(v),115(v),114(v),245(v) 38. CR ( 1) C 15 1.99936 -10.17918 385(v),294(v),382(v) 39. CR ( 1) C 16 1.99923 -10.06702 402(v),47(v),271(v) 40. CR ( 1) O 19 1.99973 -18.85141 270(v),401(v),386(v) 41. CR ( 1) O 20 1.99973 -18.85141 69(v),378(v),382(v) 42. LP ( 1) N 3 1.60206 -0.28398 384(v),403(v),388(v),389(v) 387(v),115(v),71(v),272(v) 43. LP ( 1) O 19 1.97836 -0.69974 270(v),401(v),386(v) 44. LP ( 2) O 19 1.84967 -0.27505 386(v),401(v),273(v),271(v) 45. LP ( 1) O 20 1.97836 -0.69974 69(v),378(v),382(v) 46. LP ( 2) O 20 1.84967 -0.27505 382(v),378(v),72(v),70(v) 47. RY*( 1) C 1 0.00268 0.76708 48. RY*( 2) C 1 0.00190 0.93039 49. RY*( 3) C 1 0.00133 1.01600 50. RY*( 4) C 1 0.00052 1.33139 51. RY*( 5) C 1 0.00037 1.08186 52. RY*( 6) C 1 0.00022 1.31540 53. RY*( 7) C 1 0.00019 2.14093 54. RY*( 8) C 1 0.00017 1.50782 55. RY*( 9) C 1 0.00014 1.20382 56. RY*( 10) C 1 0.00009 2.86195 57. RY*( 11) C 1 0.00004 2.54921 58. RY*( 12) C 1 0.00004 1.67016 59. RY*( 13) C 1 0.00003 1.31732 60. RY*( 14) C 1 0.00003 2.04146 61. RY*( 15) C 1 0.00001 1.00929 62. RY*( 16) C 1 0.00000 1.40999 63. RY*( 17) C 1 0.00001 2.28426 64. RY*( 18) C 1 0.00000 2.73269 65. RY*( 19) C 1 0.00000 3.21239 66. RY*( 20) C 1 0.00000 3.04068 67. RY*( 21) C 1 0.00000 22.60531 68. RY*( 22) C 1 0.00000 3.27912 69. RY*( 1) C 2 0.01606 1.08186 70. RY*( 2) C 2 0.00552 1.77023 71. RY*( 3) C 2 0.00223 2.34736 72. RY*( 4) C 2 0.00193 2.18704 73. RY*( 5) C 2 0.00137 1.26125 74. RY*( 6) C 2 0.00099 1.15154 75. RY*( 7) C 2 0.00043 2.07783 76. RY*( 8) C 2 0.00022 1.65175 77. RY*( 9) C 2 0.00010 2.15964 78. RY*( 10) C 2 0.00008 7.02432 79. RY*( 11) C 2 0.00005 2.67190 80. RY*( 12) C 2 0.00003 2.81326 81. RY*( 13) C 2 0.00002 1.23865 82. RY*( 14) C 2 0.00002 1.48918 83. RY*( 15) C 2 0.00002 3.04171 84. RY*( 16) C 2 0.00001 3.15305 85. RY*( 17) C 2 0.00000 14.01677 86. RY*( 18) C 2 0.00000 3.12578 87. RY*( 19) C 2 0.00001 3.47904 88. RY*( 20) C 2 0.00001 2.86490 89. RY*( 21) C 2 0.00001 1.93672 90. RY*( 22) C 2 0.00000 3.44961 91. RY*( 1) N 3 0.00696 0.83953 92. RY*( 2) N 3 0.00391 1.00989 93. RY*( 3) N 3 0.00370 0.82915 94. RY*( 4) N 3 0.00238 0.80485 95. RY*( 5) N 3 0.00112 1.19176 96. RY*( 6) N 3 0.00081 1.49122 97. RY*( 7) N 3 0.00069 2.14503 98. RY*( 8) N 3 0.00060 1.75444 99. RY*( 9) N 3 0.00037 1.97691 100. RY*( 10) N 3 0.00029 1.40754 101. RY*( 11) N 3 0.00026 1.61259 102. RY*( 12) N 3 0.00017 2.62055 103. RY*( 13) N 3 0.00011 2.48576 104. RY*( 14) N 3 0.00009 2.76385 105. RY*( 15) N 3 0.00007 4.14615 106. RY*( 16) N 3 0.00005 3.99559 107. RY*( 17) N 3 0.00003 4.26957 108. RY*( 18) N 3 0.00002 4.32576 109. RY*( 19) N 3 0.00002 4.64404 110. RY*( 20) N 3 0.00000 4.91542 111. RY*( 21) N 3 0.00000 3.92581 112. RY*( 22) N 3 0.00000 35.06970 113. RY*( 1) C 4 0.00664 1.18594 114. RY*( 2) C 4 0.00614 1.32238 115. RY*( 3) C 4 0.00295 1.21951 116. RY*( 4) C 4 0.00118 0.97686 117. RY*( 5) C 4 0.00100 3.29672 118. RY*( 6) C 4 0.00078 2.56049 119. RY*( 7) C 4 0.00053 2.59195 120. RY*( 8) C 4 0.00050 2.14026 121. RY*( 9) C 4 0.00025 3.04297 122. RY*( 10) C 4 0.00019 1.83141 123. RY*( 11) C 4 0.00011 2.35580 124. RY*( 12) C 4 0.00010 2.56685 125. RY*( 13) C 4 0.00007 3.10691 126. RY*( 14) C 4 0.00007 3.78858 127. RY*( 15) C 4 0.00005 1.93208 128. RY*( 16) C 4 0.00004 2.75281 129. RY*( 17) C 4 0.00003 0.86305 130. RY*( 18) C 4 0.00002 2.88231 131. RY*( 19) C 4 0.00001 2.38177 132. RY*( 20) C 4 0.00000 2.97749 133. RY*( 21) C 4 0.00000 2.72533 134. RY*( 22) C 4 0.00000 16.57373 135. RY*( 1) C 5 0.00548 1.31672 136. RY*( 2) C 5 0.00223 1.19906 137. RY*( 3) C 5 0.00143 0.86239 138. RY*( 4) C 5 0.00087 1.85584 139. RY*( 5) C 5 0.00049 2.01705 140. RY*( 6) C 5 0.00041 2.08147 141. RY*( 7) C 5 0.00024 1.66500 142. RY*( 8) C 5 0.00017 2.37931 143. RY*( 9) C 5 0.00008 1.38020 144. RY*( 10) C 5 0.00008 2.29979 145. RY*( 11) C 5 0.00007 1.81142 146. RY*( 12) C 5 0.00005 1.80325 147. RY*( 13) C 5 0.00004 3.48630 148. RY*( 14) C 5 0.00002 3.34552 149. RY*( 15) C 5 0.00002 1.39225 150. RY*( 16) C 5 0.00002 2.48710 151. RY*( 17) C 5 0.00002 2.67066 152. RY*( 18) C 5 0.00000 3.25968 153. RY*( 19) C 5 0.00000 2.77439 154. RY*( 20) C 5 0.00000 3.55727 155. RY*( 21) C 5 0.00000 2.15721 156. RY*( 22) C 5 0.00000 17.23805 157. RY*( 1) C 6 0.00634 1.25727 158. RY*( 2) C 6 0.00215 1.32964 159. RY*( 3) C 6 0.00087 0.47552 160. RY*( 4) C 6 0.00069 1.89420 161. RY*( 5) C 6 0.00054 1.78649 162. RY*( 6) C 6 0.00040 2.66922 163. RY*( 7) C 6 0.00018 2.62379 164. RY*( 8) C 6 0.00013 1.85844 165. RY*( 9) C 6 0.00008 1.69876 166. RY*( 10) C 6 0.00005 2.03545 167. RY*( 11) C 6 0.00004 2.72151 168. RY*( 12) C 6 0.00004 1.43382 169. RY*( 13) C 6 0.00000 1.16441 170. RY*( 14) C 6 0.00001 2.48245 171. RY*( 15) C 6 0.00000 19.18145 172. RY*( 16) C 6 0.00000 2.80088 173. RY*( 17) C 6 0.00000 2.89793 174. RY*( 18) C 6 0.00001 2.74711 175. RY*( 19) C 6 0.00000 0.96507 176. RY*( 20) C 6 0.00000 3.34870 177. RY*( 21) C 6 0.00000 1.54855 178. RY*( 22) C 6 0.00000 3.19496 179. RY*( 1) C 7 0.00624 1.27870 180. RY*( 2) C 7 0.00220 1.34619 181. RY*( 3) C 7 0.00094 0.46547 182. RY*( 4) C 7 0.00070 1.28187 183. RY*( 5) C 7 0.00065 1.96091 184. RY*( 6) C 7 0.00037 3.00579 185. RY*( 7) C 7 0.00018 2.12617 186. RY*( 8) C 7 0.00011 1.48331 187. RY*( 9) C 7 0.00006 2.65589 188. RY*( 10) C 7 0.00004 3.39682 189. RY*( 11) C 7 0.00003 2.09713 190. RY*( 12) C 7 0.00003 2.84393 191. RY*( 13) C 7 0.00000 2.78605 192. RY*( 14) C 7 0.00000 1.47215 193. RY*( 15) C 7 0.00000 1.28308 194. RY*( 16) C 7 0.00000 2.94731 195. RY*( 17) C 7 0.00000 2.09402 196. RY*( 18) C 7 0.00000 19.68370 197. RY*( 19) C 7 0.00001 0.40631 198. RY*( 20) C 7 0.00000 3.15141 199. RY*( 21) C 7 0.00000 2.84740 200. RY*( 22) C 7 0.00000 1.42373 201. RY*( 1) C 8 0.00634 1.25726 202. RY*( 2) C 8 0.00215 1.32978 203. RY*( 3) C 8 0.00086 0.46219 204. RY*( 4) C 8 0.00069 1.89924 205. RY*( 5) C 8 0.00054 1.78648 206. RY*( 6) C 8 0.00040 2.68596 207. RY*( 7) C 8 0.00018 2.62328 208. RY*( 8) C 8 0.00013 1.85400 209. RY*( 9) C 8 0.00008 1.69632 210. RY*( 10) C 8 0.00005 2.36037 211. RY*( 11) C 8 0.00004 2.29526 212. RY*( 12) C 8 0.00004 1.53559 213. RY*( 13) C 8 0.00000 1.45913 214. RY*( 14) C 8 0.00000 2.74268 215. RY*( 15) C 8 0.00000 19.56479 216. RY*( 16) C 8 0.00001 2.17913 217. RY*( 17) C 8 0.00000 2.87413 218. RY*( 18) C 8 0.00001 2.73517 219. RY*( 19) C 8 0.00000 1.15028 220. RY*( 20) C 8 0.00000 3.38094 221. RY*( 21) C 8 0.00000 1.43198 222. RY*( 22) C 8 0.00000 2.81182 223. RY*( 1) C 9 0.00548 1.31655 224. RY*( 2) C 9 0.00222 1.21862 225. RY*( 3) C 9 0.00137 0.83731 226. RY*( 4) C 9 0.00086 1.82188 227. RY*( 5) C 9 0.00048 2.06277 228. RY*( 6) C 9 0.00041 2.12754 229. RY*( 7) C 9 0.00025 1.63193 230. RY*( 8) C 9 0.00017 2.38703 231. RY*( 9) C 9 0.00008 1.75999 232. RY*( 10) C 9 0.00007 1.78462 233. RY*( 11) C 9 0.00008 1.94479 234. RY*( 12) C 9 0.00005 1.78734 235. RY*( 13) C 9 0.00004 3.65641 236. RY*( 14) C 9 0.00003 2.02453 237. RY*( 15) C 9 0.00001 4.49648 238. RY*( 16) C 9 0.00002 1.14330 239. RY*( 17) C 9 0.00000 2.81280 240. RY*( 18) C 9 0.00001 2.79183 241. RY*( 19) C 9 0.00000 3.32064 242. RY*( 20) C 9 0.00000 3.56005 243. RY*( 21) C 9 0.00000 16.81216 244. RY*( 22) C 9 0.00000 1.74163 245. RY*( 1) H 10 0.00063 1.56896 246. RY*( 2) H 10 0.00021 1.92967 247. RY*( 3) H 10 0.00017 1.76925 248. RY*( 4) H 10 0.00006 2.76577 249. RY*( 5) H 10 0.00004 2.62668 250. RY*( 1) H 11 0.00054 1.13535 251. RY*( 2) H 11 0.00021 1.91560 252. RY*( 3) H 11 0.00016 2.13983 253. RY*( 4) H 11 0.00004 2.64740 254. RY*( 5) H 11 0.00005 2.60238 255. RY*( 1) H 12 0.00047 1.16745 256. RY*( 2) H 12 0.00021 1.91598 257. RY*( 3) H 12 0.00016 2.13418 258. RY*( 4) H 12 0.00005 2.54719 259. RY*( 5) H 12 0.00003 2.64645 260. RY*( 1) H 13 0.00054 1.13535 261. RY*( 2) H 13 0.00021 1.91560 262. RY*( 3) H 13 0.00016 2.13983 263. RY*( 4) H 13 0.00004 2.64740 264. RY*( 5) H 13 0.00005 2.60238 265. RY*( 1) H 14 0.00063 1.56896 266. RY*( 2) H 14 0.00021 1.92967 267. RY*( 3) H 14 0.00017 1.76925 268. RY*( 4) H 14 0.00006 2.76577 269. RY*( 5) H 14 0.00004 2.62668 270. RY*( 1) C 15 0.01606 1.08186 271. RY*( 2) C 15 0.00552 1.77023 272. RY*( 3) C 15 0.00223 2.34736 273. RY*( 4) C 15 0.00193 2.18704 274. RY*( 5) C 15 0.00137 1.26125 275. RY*( 6) C 15 0.00099 1.15154 276. RY*( 7) C 15 0.00043 2.07783 277. RY*( 8) C 15 0.00022 1.65175 278. RY*( 9) C 15 0.00010 2.15964 279. RY*( 10) C 15 0.00008 7.02432 280. RY*( 11) C 15 0.00005 2.67190 281. RY*( 12) C 15 0.00003 2.81326 282. RY*( 13) C 15 0.00002 1.23865 283. RY*( 14) C 15 0.00002 1.48918 284. RY*( 15) C 15 0.00002 3.04171 285. RY*( 16) C 15 0.00001 3.15305 286. RY*( 17) C 15 0.00000 14.01677 287. RY*( 18) C 15 0.00000 3.12578 288. RY*( 19) C 15 0.00001 3.47904 289. RY*( 20) C 15 0.00001 2.86490 290. RY*( 21) C 15 0.00001 1.93672 291. RY*( 22) C 15 0.00000 3.44961 292. RY*( 1) C 16 0.00268 0.76708 293. RY*( 2) C 16 0.00190 0.93039 294. RY*( 3) C 16 0.00133 1.01600 295. RY*( 4) C 16 0.00052 1.33139 296. RY*( 5) C 16 0.00037 1.08186 297. RY*( 6) C 16 0.00022 1.31540 298. RY*( 7) C 16 0.00019 2.14093 299. RY*( 8) C 16 0.00017 1.50782 300. RY*( 9) C 16 0.00014 1.20382 301. RY*( 10) C 16 0.00009 2.86195 302. RY*( 11) C 16 0.00004 2.54921 303. RY*( 12) C 16 0.00004 1.67016 304. RY*( 13) C 16 0.00003 1.31732 305. RY*( 14) C 16 0.00003 2.04146 306. RY*( 15) C 16 0.00001 1.00929 307. RY*( 16) C 16 0.00000 1.40999 308. RY*( 17) C 16 0.00001 2.28425 309. RY*( 18) C 16 0.00000 2.73269 310. RY*( 19) C 16 0.00000 3.21239 311. RY*( 20) C 16 0.00000 3.04068 312. RY*( 21) C 16 0.00000 22.60531 313. RY*( 22) C 16 0.00000 3.27912 314. RY*( 1) H 17 0.00095 0.85372 315. RY*( 2) H 17 0.00018 2.08536 316. RY*( 3) H 17 0.00013 1.95151 317. RY*( 4) H 17 0.00007 2.12334 318. RY*( 5) H 17 0.00004 2.84086 319. RY*( 1) H 18 0.00099 0.83924 320. RY*( 2) H 18 0.00018 2.07766 321. RY*( 3) H 18 0.00014 1.95333 322. RY*( 4) H 18 0.00008 2.12269 323. RY*( 5) H 18 0.00004 2.86022 324. RY*( 1) O 19 0.00336 0.92636 325. RY*( 2) O 19 0.00108 0.80155 326. RY*( 3) O 19 0.00068 1.20903 327. RY*( 4) O 19 0.00022 1.47646 328. RY*( 5) O 19 0.00013 1.72903 329. RY*( 6) O 19 0.00009 1.93744 330. RY*( 7) O 19 0.00009 1.77248 331. RY*( 8) O 19 0.00006 3.01071 332. RY*( 9) O 19 0.00003 1.87397 333. RY*( 10) O 19 0.00003 1.34619 334. RY*( 11) O 19 0.00001 1.56606 335. RY*( 12) O 19 0.00000 4.87458 336. RY*( 13) O 19 0.00001 1.55557 337. RY*( 14) O 19 0.00000 6.73872 338. RY*( 15) O 19 0.00000 4.28600 339. RY*( 16) O 19 0.00000 6.61053 340. RY*( 17) O 19 0.00000 4.49279 341. RY*( 18) O 19 0.00000 6.65581 342. RY*( 19) O 19 0.00000 1.61338 343. RY*( 20) O 19 0.00000 6.62698 344. RY*( 21) O 19 0.00000 49.45306 345. RY*( 22) O 19 0.00000 6.53542 346. RY*( 1) O 20 0.00336 0.92636 347. RY*( 2) O 20 0.00108 0.80155 348. RY*( 3) O 20 0.00068 1.20903 349. RY*( 4) O 20 0.00022 1.47646 350. RY*( 5) O 20 0.00013 1.72903 351. RY*( 6) O 20 0.00009 1.93744 352. RY*( 7) O 20 0.00009 1.77248 353. RY*( 8) O 20 0.00006 3.01071 354. RY*( 9) O 20 0.00003 1.87397 355. RY*( 10) O 20 0.00003 1.34619 356. RY*( 11) O 20 0.00001 1.56606 357. RY*( 12) O 20 0.00000 4.87458 358. RY*( 13) O 20 0.00001 1.55557 359. RY*( 14) O 20 0.00000 6.73872 360. RY*( 15) O 20 0.00000 4.28600 361. RY*( 16) O 20 0.00000 6.61053 362. RY*( 17) O 20 0.00000 4.49279 363. RY*( 18) O 20 0.00000 6.65581 364. RY*( 19) O 20 0.00000 1.61338 365. RY*( 20) O 20 0.00000 6.62698 366. RY*( 21) O 20 0.00000 49.45306 367. RY*( 22) O 20 0.00000 6.53542 368. RY*( 1) H 21 0.00099 0.83924 369. RY*( 2) H 21 0.00018 2.07766 370. RY*( 3) H 21 0.00014 1.95333 371. RY*( 4) H 21 0.00008 2.12269 372. RY*( 5) H 21 0.00004 2.86022 373. RY*( 1) H 22 0.00095 0.85372 374. RY*( 2) H 22 0.00018 2.08536 375. RY*( 3) H 22 0.00013 1.95151 376. RY*( 4) H 22 0.00007 2.12334 377. RY*( 5) H 22 0.00004 2.84086 378. BD*( 1) C 1 - C 2 0.06471 0.35476 379. BD*( 1) C 1 - C 16 0.00919 0.35404 380. BD*( 1) C 1 - H 21 0.01114 0.37305 381. BD*( 1) C 1 - H 22 0.01095 0.37306 382. BD*( 1) C 2 - N 3 0.10142 0.38007 386(g),385(g),379(v),401(v) 380(v),381(v),70(g),95(g) 96(g),402(v),383(g) 383. BD*( 1) C 2 - O 20 0.01143 0.61094 384. BD*( 2) C 2 - O 20 0.22656 -0.00711 403(r),380(v),381(v),347(g) 76(g),71(g) 385. BD*( 1) N 3 - C 4 0.04294 0.37121 386. BD*( 1) N 3 - C 15 0.10142 0.38007 382(g),385(g),379(v),378(v) 405(v),404(v),271(g),95(g) 96(g),383(v),402(g) 387. BD*( 1) C 4 - C 5 0.02438 0.55910 388. BD*( 2) C 4 - C 5 0.36877 0.02081 393(v),398(v),137(g),386(v) 382(v) 389. BD*( 1) C 4 - C 9 0.02439 0.55914 390. BD*( 1) C 5 - C 6 0.01462 0.56793 391. BD*( 1) C 5 - H 14 0.01283 0.43298 392. BD*( 1) C 6 - C 7 0.01605 0.56813 393. BD*( 2) C 6 - C 7 0.33110 0.02497 398(v),388(v),159(g),181(g) 197(g) 394. BD*( 1) C 6 - H 13 0.01367 0.42955 395. BD*( 1) C 7 - C 8 0.01605 0.56813 396. BD*( 1) C 7 - H 12 0.01391 0.43103 397. BD*( 1) C 8 - C 9 0.01462 0.56793 398. BD*( 2) C 8 - C 9 0.32180 0.02564 393(v),388(v),203(g),225(g) 399. BD*( 1) C 8 - H 11 0.01367 0.42954 400. BD*( 1) C 9 - H 10 0.01283 0.43298 401. BD*( 1) C 15 - C 16 0.06471 0.35476 402. BD*( 1) C 15 - O 19 0.01143 0.61094 403. BD*( 2) C 15 - O 19 0.22656 -0.00711 384(r),405(v),404(v),325(g) 277(g),272(g) 404. BD*( 1) C 16 - H 17 0.01095 0.37306 405. BD*( 1) C 16 - H 18 0.01114 0.37305 ------------------------------- Total Lewis 89.70026 ( 97.5003%) Valence non-Lewis 2.10324 ( 2.2861%) Rydberg non-Lewis 0.19651 ( 0.2136%) ------------------------------- Total unit 1 92.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C10H9N1O2\BESSELMAN\09-Ma r-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Co nnectivity\\C10H9O2N N-Phenylsuccinimide C2\\0,1\C\C,1,1.52006994\N,2, 1.405396774,1,108.1581778\C,3,1.43148,2,123.6276739,1,179.8775463,0\C, 4,1.391991098,3,119.7639415,2,-130.1039183,0\C,5,1.389416829,4,119.550 9412,3,-179.837344,0\C,6,1.390858396,5,120.320945,4,-0.32672639,0\C,7, 1.390858396,6,119.7828977,5,0.16462241,0\C,4,1.391991098,5,120.472117, 6,0.162656,0\H,9,1.081093992,4,119.9749716,5,179.3599731,0\H,8,1.08318 4215,9,119.4902683,4,179.7373308,0\H,7,1.083289,6,120.1085512,5,-179.8 353776,0\H,6,1.083184215,7,120.1887555,8,-179.8998843,0\H,5,1.08109399 2,6,120.4691714,7,-179.52,0\C,3,1.405396774,4,123.6276739,5,49.8960816 7,0\C,1,1.529551954,2,105.4688082,3,0.31032375,0\H,16,1.09087513,1,113 .6547367,2,118.151859,0\H,16,1.090821555,1,113.6438751,2,-119.0664848, 0\O,15,1.204188555,16,126.6916447,1,-179.7136639,0\O,2,1.204188555,3,1 25.1501729,4,-0.09892906,0\H,1,1.090821555,2,108.4797914,3,122.3992658 ,0\H,1,1.09087513,2,108.3313575,3,-121.7120572,0\\Version=ES64L-G16Rev C.01\State=1-A\HF=-591.8936127\RMSD=5.065e-09\Dipole=-0.1494468,-0.000 9971,-0.5400017\Quadrupole=-11.5080573,1.644999,9.8630583,3.1701107,6. 3982714,-0.8588948\PG=C02 [C2(H1C1C1N1),X(C8H8O2)]\\@ The archive entry for this job was punched. WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 5 minutes 7.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 9.0 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 16:10:57 2024.