Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385030/Gau-57965.inp" -scrdir="/scratch/webmo-1704971/385030/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 57966. 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 13-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------------------------- C8H9O3N2(+1) ortho nitration arenium acetanilide 2 -------------------------------------------------- Symbolic Z-matrix: Charge = 1 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 N 9 B10 4 A9 5 D8 0 O 11 B11 9 A10 4 D9 0 O 11 B12 9 A11 4 D10 0 H 8 B13 9 A12 4 D11 0 H 7 B14 6 A13 5 D12 0 H 6 B15 7 A14 8 D13 0 H 5 B16 6 A15 7 D14 0 H 3 B17 4 A16 5 D15 0 O 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.49773 B2 1.46361 B3 1.3295 B4 1.41035 B5 1.37008 B6 1.43555 B7 1.3401 B8 1.52417 B9 1.09996 B10 1.55902 B11 1.20354 B12 1.22398 B13 1.08176 B14 1.08193 B15 1.08447 B16 1.07789 B17 1.02081 B18 1.19413 B19 1.08659 B20 1.09381 B21 1.09377 A1 112.4169 A2 128.67306 A3 124.4366 A4 120.13305 A5 123.82795 A6 119.74339 A7 118.0606 A8 106.1481 A9 112.19516 A10 117.46854 A11 115.77698 A12 116.74167 A13 119.38001 A14 118.18203 A15 120.94384 A16 115.2211 A17 120.71356 A18 108.81775 A19 110.50527 A20 110.57051 D1 175.87225 D2 0.08646 D3 -179.25155 D4 0.18164 D5 0.17183 D6 3.75836 D7 111.79554 D8 -137.17513 D9 126.4607 D10 -55.0646 D11 -174.16858 D12 178.74899 D13 -178.52001 D14 -178.59219 D15 175.57944 D16 -4.43867 D17 179.69474 D18 -59.90713 D19 59.32598 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 1.497725 3 7 0 1.353013 0.000000 2.055864 4 6 0 1.726209 0.074714 3.329718 5 6 0 0.834068 0.170102 4.417873 6 6 0 1.316536 0.257846 5.697183 7 6 0 2.713998 0.263870 6.025616 8 6 0 3.627070 0.183709 5.047999 9 6 0 3.217597 -0.014991 3.631049 10 1 0 3.528179 -1.029083 3.339376 11 7 0 4.065921 0.880946 2.678055 12 8 0 4.825742 1.665442 3.183773 13 8 0 3.904420 0.686253 1.480502 14 1 0 4.689758 0.217183 5.247461 15 1 0 3.015640 0.356638 7.060494 16 1 0 0.599911 0.348448 6.506080 17 1 0 -0.225730 0.192252 4.222465 18 1 0 2.116171 0.006527 1.377920 19 8 0 -0.955301 -0.005571 2.214182 20 1 0 -1.028495 -0.005480 -0.350489 21 1 0 0.513689 0.886415 -0.383154 22 1 0 0.522412 -0.880751 -0.384306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497725 0.000000 3 N 2.461142 1.463613 0.000000 4 C 3.751320 2.518249 1.329497 0.000000 5 C 4.499134 3.041689 2.424320 1.410353 0.000000 6 C 5.853003 4.408537 3.650619 2.409619 1.370076 7 C 6.613885 5.285567 4.204860 2.877391 2.475433 8 C 6.218655 5.078762 3.762705 2.564691 2.863232 9 C 4.851564 3.860599 2.440923 1.524167 2.516855 10 H 4.965732 4.110807 2.727226 2.113187 3.139974 11 N 4.947703 4.324461 2.919428 2.559087 3.738601 12 O 6.016469 5.376267 4.013194 3.486951 4.437624 13 O 4.231704 3.964307 2.704008 2.922017 4.280376 14 H 7.041083 6.008454 4.622481 3.532798 3.944208 15 H 7.685822 6.337639 5.285626 3.957373 3.431836 16 H 6.542965 5.056178 4.526920 3.381236 2.108849 17 H 4.232863 2.740825 2.687666 2.149622 1.077890 18 H 2.525250 2.119570 1.020814 1.991541 3.303311 19 O 2.411480 1.194129 2.313744 2.905402 2.844109 20 H 1.086588 2.115118 3.385579 4.597689 5.122231 21 H 1.093807 2.141801 2.727454 3.989296 4.864731 22 H 1.093767 2.142587 2.723977 4.019454 4.925682 6 7 8 9 10 6 C 0.000000 7 C 1.435551 0.000000 8 C 2.401146 1.340097 0.000000 9 C 2.820883 2.462789 1.488253 0.000000 10 H 3.479484 3.090390 2.097627 1.099962 0.000000 11 N 4.130679 3.662601 2.509056 1.559024 2.091584 12 O 4.540164 3.807878 2.666024 2.368553 2.994720 13 O 4.965992 4.717370 3.613379 2.363963 2.557215 14 H 3.403312 2.123989 1.081764 2.198625 2.557975 15 H 2.180672 1.081927 2.110423 3.455429 4.003703 16 H 1.084470 2.169646 3.364049 3.905147 4.527733 17 H 2.134872 3.449418 3.940259 3.499889 4.045162 18 H 4.399842 4.693048 3.972868 2.508025 2.629366 19 O 4.166765 5.297489 5.391147 4.406890 4.734473 20 H 6.491752 7.398211 7.131181 5.820827 5.951986 21 H 6.165238 6.804503 6.299551 4.923157 5.158828 22 H 6.237912 6.870248 6.346803 4.912905 4.787739 11 12 13 14 15 11 N 0.000000 12 O 1.203542 0.000000 13 O 1.223978 2.169973 0.000000 14 H 2.726096 2.524827 3.876437 0.000000 15 H 4.536932 4.474193 5.659937 2.471681 0.000000 16 H 5.191393 5.534424 6.024145 4.281145 2.478546 17 H 4.612783 5.363445 4.982021 5.021280 4.311370 18 H 2.501296 3.654433 1.915824 4.651997 5.763963 19 O 5.119938 6.095315 4.963244 6.412261 6.275851 20 H 5.992571 7.039537 5.307039 8.005313 8.450374 21 H 4.689284 5.650102 3.874317 7.042105 7.870725 22 H 5.003808 6.142715 4.167851 7.091476 7.948105 16 17 18 19 20 16 H 0.000000 17 H 2.433306 0.000000 18 H 5.358543 3.689232 0.000000 19 O 4.578690 2.145835 3.183304 0.000000 20 H 7.056168 4.647089 3.588379 2.565715 0.000000 21 H 6.910745 4.715965 2.538411 3.114439 1.781818 22 H 6.999597 4.788882 2.536291 3.114758 1.781167 21 22 21 H 0.000000 22 H 1.767188 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.608764 -0.872905 0.037361 2 6 0 -2.597559 0.229808 -0.030972 3 7 0 -1.236092 -0.245039 0.220208 4 6 0 -0.095433 0.435731 0.165339 5 6 0 0.001516 1.804620 -0.159991 6 6 0 1.226952 2.415638 -0.205508 7 6 0 2.466405 1.741537 0.059350 8 6 0 2.461156 0.437722 0.369027 9 6 0 1.182523 -0.303421 0.544243 10 1 0 1.089247 -0.547835 1.612643 11 7 0 1.264567 -1.713875 -0.114880 12 8 0 2.253621 -1.973315 -0.749684 13 8 0 0.315002 -2.456512 0.097109 14 1 0 3.373219 -0.116868 0.544479 15 1 0 3.395823 2.290111 -0.016900 16 1 0 1.262508 3.464835 -0.477530 17 1 0 -0.898994 2.350777 -0.389427 18 1 0 -1.137649 -1.244918 0.400796 19 8 0 -2.809713 1.383670 -0.253539 20 1 0 -4.594532 -0.456689 -0.151582 21 1 0 -3.386661 -1.643102 -0.706871 22 1 0 -3.594336 -1.347034 1.022917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1413873 0.6575906 0.4332508 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 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 **** 12 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 **** 13 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 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 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 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.6906050904 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.17D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 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. 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) = -645.268235477 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34917 -19.34483 -19.29243 -14.73801 -14.56505 Alpha occ. eigenvalues -- -10.47143 -10.47053 -10.44812 -10.40130 -10.38859 Alpha occ. eigenvalues -- -10.37166 -10.37017 -10.33093 -1.42445 -1.25639 Alpha occ. eigenvalues -- -1.24772 -1.16398 -1.06418 -0.99522 -0.96340 Alpha occ. eigenvalues -- -0.91722 -0.87247 -0.83062 -0.81235 -0.76805 Alpha occ. eigenvalues -- -0.75401 -0.73712 -0.72017 -0.70377 -0.68522 Alpha occ. eigenvalues -- -0.67046 -0.65380 -0.63991 -0.63549 -0.62065 Alpha occ. eigenvalues -- -0.60349 -0.58189 -0.56777 -0.56203 -0.55350 Alpha occ. eigenvalues -- -0.53557 -0.52123 -0.50158 -0.49166 -0.48606 Alpha occ. eigenvalues -- -0.44873 -0.44024 Alpha virt. eigenvalues -- -0.30684 -0.25358 -0.20871 -0.15758 -0.14417 Alpha virt. eigenvalues -- -0.13064 -0.11725 -0.10608 -0.09839 -0.08964 Alpha virt. eigenvalues -- -0.08446 -0.07649 -0.07115 -0.06105 -0.05856 Alpha virt. eigenvalues -- -0.05194 -0.05071 -0.04228 -0.03585 -0.03345 Alpha virt. eigenvalues -- -0.02245 -0.01688 -0.00962 -0.00716 -0.00182 Alpha virt. eigenvalues -- 0.00255 0.01157 0.01438 0.01704 0.02036 Alpha virt. eigenvalues -- 0.02558 0.03201 0.03415 0.04064 0.04966 Alpha virt. eigenvalues -- 0.05436 0.05777 0.06030 0.06293 0.06798 Alpha virt. eigenvalues -- 0.07218 0.08179 0.08820 0.09276 0.09373 Alpha virt. eigenvalues -- 0.09528 0.10055 0.10272 0.10944 0.11631 Alpha virt. eigenvalues -- 0.12042 0.12573 0.13431 0.13869 0.14384 Alpha virt. eigenvalues -- 0.15140 0.15616 0.15873 0.16495 0.16800 Alpha virt. eigenvalues -- 0.17014 0.17399 0.18376 0.18830 0.20281 Alpha virt. eigenvalues -- 0.20535 0.20975 0.22063 0.22578 0.23144 Alpha virt. eigenvalues -- 0.24324 0.24938 0.25772 0.27835 0.28323 Alpha virt. eigenvalues -- 0.29351 0.30083 0.31534 0.32045 0.32541 Alpha virt. eigenvalues -- 0.33466 0.33835 0.34950 0.35516 0.37059 Alpha virt. eigenvalues -- 0.37607 0.38593 0.38861 0.39605 0.40366 Alpha virt. eigenvalues -- 0.41467 0.43047 0.43399 0.44497 0.44719 Alpha virt. eigenvalues -- 0.45422 0.47191 0.48559 0.48900 0.49178 Alpha virt. eigenvalues -- 0.49402 0.50473 0.50935 0.51905 0.52593 Alpha virt. eigenvalues -- 0.52981 0.55179 0.55735 0.56159 0.56531 Alpha virt. eigenvalues -- 0.58167 0.59570 0.60238 0.60836 0.61409 Alpha virt. eigenvalues -- 0.62726 0.63766 0.64162 0.65143 0.66658 Alpha virt. eigenvalues -- 0.66974 0.69570 0.70453 0.71625 0.72360 Alpha virt. eigenvalues -- 0.72588 0.74505 0.76192 0.77634 0.81854 Alpha virt. eigenvalues -- 0.82086 0.82903 0.84897 0.86953 0.87652 Alpha virt. eigenvalues -- 0.88903 0.89760 0.91179 0.91993 0.92402 Alpha virt. eigenvalues -- 0.94905 0.95274 0.95971 0.96698 0.99109 Alpha virt. eigenvalues -- 0.99429 1.00219 1.00339 1.00883 1.02453 Alpha virt. eigenvalues -- 1.03237 1.05267 1.06013 1.07758 1.08136 Alpha virt. eigenvalues -- 1.09512 1.09958 1.11604 1.12190 1.14372 Alpha virt. eigenvalues -- 1.14841 1.15352 1.16429 1.17615 1.18903 Alpha virt. eigenvalues -- 1.20458 1.21252 1.24868 1.26409 1.29510 Alpha virt. eigenvalues -- 1.29863 1.30169 1.31364 1.32463 1.35125 Alpha virt. eigenvalues -- 1.37013 1.38729 1.40244 1.41129 1.42695 Alpha virt. eigenvalues -- 1.44225 1.45940 1.46477 1.49158 1.50822 Alpha virt. eigenvalues -- 1.50850 1.53692 1.55485 1.56559 1.57532 Alpha virt. eigenvalues -- 1.61298 1.64591 1.65674 1.65846 1.69063 Alpha virt. eigenvalues -- 1.71685 1.72958 1.75923 1.79186 1.80301 Alpha virt. eigenvalues -- 1.83244 1.84194 1.86037 1.87262 1.89649 Alpha virt. eigenvalues -- 1.93384 1.96170 1.98929 2.02744 2.04977 Alpha virt. eigenvalues -- 2.06841 2.08318 2.08716 2.10341 2.13120 Alpha virt. eigenvalues -- 2.18035 2.19123 2.20965 2.24329 2.24846 Alpha virt. eigenvalues -- 2.33534 2.36915 2.39800 2.40311 2.43027 Alpha virt. eigenvalues -- 2.44336 2.45500 2.47284 2.47910 2.50064 Alpha virt. eigenvalues -- 2.51285 2.54869 2.56738 2.58955 2.59865 Alpha virt. eigenvalues -- 2.61322 2.64038 2.64685 2.67667 2.68830 Alpha virt. eigenvalues -- 2.71120 2.72005 2.74930 2.76020 2.78394 Alpha virt. eigenvalues -- 2.85756 2.88546 2.92321 2.96014 2.99232 Alpha virt. eigenvalues -- 3.00631 3.01743 3.02808 3.05016 3.06411 Alpha virt. eigenvalues -- 3.09066 3.09631 3.12445 3.13678 3.15595 Alpha virt. eigenvalues -- 3.17071 3.20808 3.22681 3.24595 3.25362 Alpha virt. eigenvalues -- 3.26955 3.28651 3.29605 3.30030 3.30866 Alpha virt. eigenvalues -- 3.33600 3.35725 3.36074 3.37996 3.39069 Alpha virt. eigenvalues -- 3.41897 3.42927 3.43500 3.44529 3.48549 Alpha virt. eigenvalues -- 3.49683 3.52903 3.53617 3.55015 3.58722 Alpha virt. eigenvalues -- 3.59475 3.61046 3.63863 3.65583 3.67573 Alpha virt. eigenvalues -- 3.70414 3.74097 3.76908 3.77147 3.77648 Alpha virt. eigenvalues -- 3.82514 3.83423 3.97369 4.04236 4.04510 Alpha virt. eigenvalues -- 4.13370 4.19075 4.20568 4.23384 4.34098 Alpha virt. eigenvalues -- 4.39779 4.47192 4.57254 4.66298 4.66795 Alpha virt. eigenvalues -- 4.78239 4.78525 4.80441 4.83499 4.86084 Alpha virt. eigenvalues -- 4.87831 4.90442 4.91824 4.92730 4.94658 Alpha virt. eigenvalues -- 4.98114 5.15207 5.17005 5.27237 5.28474 Alpha virt. eigenvalues -- 5.38411 5.53953 5.77373 5.94899 6.16191 Alpha virt. eigenvalues -- 6.56593 6.61680 6.64439 6.64905 6.68541 Alpha virt. eigenvalues -- 6.74281 6.76893 6.80081 6.86895 6.89259 Alpha virt. eigenvalues -- 6.99880 7.06977 7.09441 7.10670 7.14303 Alpha virt. eigenvalues -- 23.52576 23.69639 23.75435 23.82391 23.86000 Alpha virt. eigenvalues -- 23.90510 23.93801 24.08114 35.35278 35.50932 Alpha virt. eigenvalues -- 49.75589 49.84237 49.86179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34917 -19.34483 -19.29243 -14.73801 -14.56505 1 1 C 1S -0.00000 -0.00000 -0.00001 0.00000 -0.00001 2 2S 0.00000 0.00001 0.00005 -0.00000 0.00004 3 2PX -0.00001 0.00002 -0.00003 -0.00001 0.00014 4 2PY -0.00000 0.00000 0.00015 -0.00001 0.00003 5 2PZ -0.00001 -0.00000 -0.00003 0.00000 0.00001 6 3S -0.00005 -0.00008 -0.00019 0.00005 -0.00030 7 3PX 0.00003 -0.00009 -0.00003 0.00011 -0.00092 8 3PY -0.00002 -0.00001 -0.00071 0.00004 -0.00047 9 3PZ 0.00003 0.00003 0.00012 0.00001 -0.00003 10 4S 0.00069 -0.00014 0.00174 0.00053 -0.00160 11 4PX 0.00019 0.00029 0.00204 0.00022 -0.00262 12 4PY 0.00011 -0.00023 -0.00097 -0.00017 0.00115 13 4PZ -0.00016 0.00019 0.00036 0.00009 -0.00048 14 5S -0.00125 -0.00039 -0.02110 0.00637 -0.00151 15 5PX -0.00028 0.00013 -0.00326 0.00102 -0.00026 16 5PY -0.00025 -0.00012 -0.00325 0.00102 -0.00023 17 5PZ 0.00000 -0.00004 0.00009 -0.00007 0.00015 18 6D 0 0.00001 0.00000 -0.00000 -0.00001 0.00011 19 6D+1 -0.00000 -0.00001 0.00001 0.00000 -0.00001 20 6D-1 0.00000 0.00000 -0.00002 -0.00000 0.00004 21 6D+2 0.00000 -0.00001 -0.00006 -0.00000 0.00007 22 6D-2 -0.00000 0.00001 -0.00008 -0.00000 -0.00003 23 7D 0 -0.00001 0.00001 0.00031 0.00008 -0.00035 24 7D+1 -0.00001 0.00007 0.00004 -0.00004 0.00012 25 7D-1 -0.00000 -0.00003 0.00033 0.00001 -0.00028 26 7D+2 0.00003 0.00012 0.00121 0.00005 -0.00059 27 7D-2 -0.00000 -0.00002 0.00008 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311 3PY 0.68531 312 3PZ 0.67276 313 4S 0.94771 314 4PX 0.38937 315 4PY 0.47502 316 4PZ 0.51863 317 5S -0.15578 318 5PX -0.02394 319 5PY 0.03290 320 5PZ 0.00404 321 6D 0 0.00057 322 6D+1 0.00050 323 6D-1 0.00039 324 6D+2 0.00071 325 6D-2 0.00171 326 7D 0 0.00392 327 7D+1 0.00632 328 7D-1 0.00640 329 7D+2 0.00989 330 7D-2 0.01098 331 14 H 1S 0.27473 332 2S 0.49507 333 3S 0.03251 334 4PX 0.01512 335 4PY 0.00758 336 4PZ 0.00562 337 15 H 1S 0.27622 338 2S 0.50562 339 3S 0.03993 340 4PX 0.01544 341 4PY 0.00723 342 4PZ 0.00567 343 16 H 1S 0.27652 344 2S 0.49798 345 3S 0.03607 346 4PX 0.00334 347 4PY 0.01862 348 4PZ 0.00528 349 17 H 1S 0.27301 350 2S 0.48352 351 3S 0.02162 352 4PX 0.01748 353 4PY 0.00731 354 4PZ 0.00653 355 18 H 1S 0.26224 356 2S 0.41671 357 3S -0.05203 358 4PX 0.00857 359 4PY 0.03146 360 4PZ 0.01235 361 19 O 1S 1.08394 362 2S 0.90895 363 2PX 0.38276 364 2PY 0.31626 365 2PZ 0.27161 366 3S 1.01867 367 3PX 0.76809 368 3PY 0.65682 369 3PZ 0.57843 370 4S 0.90890 371 4PX 0.58417 372 4PY 0.34310 373 4PZ 0.46481 374 5S 0.01627 375 5PX 0.01444 376 5PY -0.00950 377 5PZ 0.00416 378 6D 0 0.00052 379 6D+1 0.00006 380 6D-1 0.00091 381 6D+2 0.00147 382 6D-2 0.00078 383 7D 0 0.00285 384 7D+1 0.00092 385 7D-1 0.01240 386 7D+2 0.00621 387 7D-2 0.00813 388 20 H 1S 0.27510 389 2S 0.47752 390 3S 0.03208 391 4PX 0.01498 392 4PY 0.00559 393 4PZ 0.00546 394 21 H 1S 0.27234 395 2S 0.47970 396 3S 0.04460 397 4PX 0.00465 398 4PY 0.01079 399 4PZ 0.00998 400 22 H 1S 0.27243 401 2S 0.48242 402 3S 0.04283 403 4PX 0.00455 404 4PY 0.00722 405 4PZ 0.01366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.785057 -0.214832 -0.120860 -0.089914 0.105380 -0.021993 2 C -0.214832 5.049682 0.369684 0.087838 -0.152710 -0.053997 3 N -0.120860 0.369684 6.818161 -0.143725 -0.173850 0.114150 4 C -0.089914 0.087838 -0.143725 13.123368 -3.836187 -0.415440 5 C 0.105380 -0.152710 -0.173850 -3.836187 14.164160 -2.728734 6 C -0.021993 -0.053997 0.114150 -0.415440 -2.728734 9.770197 7 C 0.012219 0.005096 -0.020515 -1.188986 1.629040 -0.678807 8 C -0.013411 0.034424 0.174150 1.222752 -3.274305 1.653587 9 C -0.021995 -0.148996 -0.054276 -2.880552 -0.491288 -1.928908 10 H -0.001277 0.004371 0.005444 -0.050801 0.015699 0.002089 11 N -0.012852 0.006461 0.014627 0.182186 -0.249002 0.102081 12 O -0.000344 -0.003697 -0.013659 -0.061868 0.006354 0.009948 13 O 0.027326 -0.013408 -0.039296 -0.024770 0.165272 -0.046991 14 H 0.000040 -0.000017 -0.000643 -0.008320 0.023642 0.002964 15 H -0.000008 -0.000043 0.000213 -0.000989 0.010276 -0.061320 16 H 0.000196 0.001360 -0.000238 0.027386 -0.049213 0.409302 17 H 0.001510 0.000185 0.004465 -0.146459 0.530824 -0.054011 18 H 0.035446 -0.043439 0.338283 -0.080739 0.044313 0.001464 19 O 0.037836 0.412136 0.020986 -0.431027 0.255959 0.124112 20 H 0.432230 -0.056359 0.003087 -0.002823 0.002333 0.001017 21 H 0.354717 0.006878 0.003479 -0.005513 0.013164 0.000850 22 H 0.378071 -0.011128 0.011469 -0.004276 0.001475 0.000179 7 8 9 10 11 12 1 C 0.012219 -0.013411 -0.021995 -0.001277 -0.012852 -0.000344 2 C 0.005096 0.034424 -0.148996 0.004371 0.006461 -0.003697 3 N -0.020515 0.174150 -0.054276 0.005444 0.014627 -0.013659 4 C -1.188986 1.222752 -2.880552 -0.050801 0.182186 -0.061868 5 C 1.629040 -3.274305 -0.491288 0.015699 -0.249002 0.006354 6 C -0.678807 1.653587 -1.928908 0.002089 0.102081 0.009948 7 C 6.036807 -0.519687 0.438928 -0.006920 -0.064653 0.030667 8 C -0.519687 9.043413 -2.877478 -0.075520 0.556347 0.088859 9 C 0.438928 -2.877478 14.469943 0.437324 -0.579660 -0.051175 10 H -0.006920 -0.075520 0.437324 0.469223 -0.006626 0.002199 11 N -0.064653 0.556347 -0.579660 -0.006626 6.096476 0.458508 12 O 0.030667 0.088859 -0.051175 0.002199 0.458508 7.691422 13 O 0.032852 -0.108561 0.005913 -0.015368 0.302132 -0.047589 14 H -0.009625 0.356411 0.000967 -0.002254 -0.009945 -0.004518 15 H 0.430875 -0.040278 0.014851 -0.000216 -0.000023 0.000094 16 H -0.059312 0.015565 0.002234 0.000040 0.000089 -0.000006 17 H 0.028233 -0.008039 0.000617 -0.000295 -0.000405 0.000009 18 H 0.003567 -0.021780 0.018937 0.002183 -0.012810 0.000004 19 O 0.003569 0.002661 -0.060844 -0.000014 -0.000725 -0.000056 20 H -0.000049 0.000029 -0.000538 0.000001 -0.000021 0.000000 21 H -0.000048 -0.000989 -0.006905 0.000006 -0.000449 0.000043 22 H 0.000022 0.000817 -0.006836 0.000018 0.000502 -0.000016 13 14 15 16 17 18 1 C 0.027326 0.000040 -0.000008 0.000196 0.001510 0.035446 2 C -0.013408 -0.000017 -0.000043 0.001360 0.000185 -0.043439 3 N -0.039296 -0.000643 0.000213 -0.000238 0.004465 0.338283 4 C -0.024770 -0.008320 -0.000989 0.027386 -0.146459 -0.080739 5 C 0.165272 0.023642 0.010276 -0.049213 0.530824 0.044313 6 C -0.046991 0.002964 -0.061320 0.409302 -0.054011 0.001464 7 C 0.032852 -0.009625 0.430875 -0.059312 0.028233 0.003567 8 C -0.108561 0.356411 -0.040278 0.015565 -0.008039 -0.021780 9 C 0.005913 0.000967 0.014851 0.002234 0.000617 0.018937 10 H -0.015368 -0.002254 -0.000216 0.000040 -0.000295 0.002183 11 N 0.302132 -0.009945 -0.000023 0.000089 -0.000405 -0.012810 12 O -0.047589 -0.004518 0.000094 -0.000006 0.000009 0.000004 13 O 7.905475 0.000649 0.000019 -0.000013 0.000160 0.038888 14 H 0.000649 0.486755 -0.005325 -0.000238 0.000046 0.000043 15 H 0.000019 -0.005325 0.505585 -0.003434 -0.000166 -0.000004 16 H -0.000013 -0.000238 -0.003434 0.498556 -0.004549 0.000024 17 H 0.000160 0.000046 -0.000166 -0.004549 0.452510 -0.000155 18 H 0.038888 0.000043 -0.000004 0.000024 -0.000155 0.348799 19 O 0.000640 -0.000007 0.000005 0.000057 0.004987 0.004995 20 H 0.000018 0.000000 -0.000000 -0.000000 0.000035 -0.000425 21 H -0.000091 0.000000 -0.000000 -0.000000 -0.000023 0.001803 22 H -0.000509 0.000000 -0.000000 -0.000000 -0.000001 -0.000103 19 20 21 22 1 C 0.037836 0.432230 0.354717 0.378071 2 C 0.412136 -0.056359 0.006878 -0.011128 3 N 0.020986 0.003087 0.003479 0.011469 4 C -0.431027 -0.002823 -0.005513 -0.004276 5 C 0.255959 0.002333 0.013164 0.001475 6 C 0.124112 0.001017 0.000850 0.000179 7 C 0.003569 -0.000049 -0.000048 0.000022 8 C 0.002661 0.000029 -0.000989 0.000817 9 C -0.060844 -0.000538 -0.006905 -0.006836 10 H -0.000014 0.000001 0.000006 0.000018 11 N -0.000725 -0.000021 -0.000449 0.000502 12 O -0.000056 0.000000 0.000043 -0.000016 13 O 0.000640 0.000018 -0.000091 -0.000509 14 H -0.000007 0.000000 0.000000 0.000000 15 H 0.000005 -0.000000 -0.000000 -0.000000 16 H 0.000057 -0.000000 -0.000000 -0.000000 17 H 0.004987 0.000035 -0.000023 -0.000001 18 H 0.004995 -0.000425 0.001803 -0.000103 19 O 7.966875 0.005831 -0.001326 -0.000499 20 H 0.005831 0.459486 -0.016061 -0.017064 21 H -0.001326 -0.016061 0.499735 -0.027189 22 H -0.000499 -0.017064 -0.027189 0.498179 Mulliken charges: 1 1 C -0.672539 2 C 0.720510 3 N -0.311136 4 C 0.728857 5 C -0.012600 6 C -0.201738 7 C -0.103272 8 C -0.208966 9 C -0.280263 10 H 0.220694 11 N 0.217760 12 O -0.105178 13 O -0.182747 14 H 0.169375 15 H 0.149889 16 H 0.162192 17 H 0.190522 18 H 0.320707 19 O -0.346149 20 H 0.189273 21 H 0.177919 22 H 0.176891 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.128457 2 C 0.720510 3 N 0.009571 4 C 0.728857 5 C 0.177922 6 C -0.039546 7 C 0.046617 8 C -0.039591 9 C -0.059569 11 N 0.217760 12 O -0.105178 13 O -0.182747 19 O -0.346149 Electronic spatial extent (au): = 2446.7995 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0229 Y= 2.3357 Z= 2.0763 Tot= 3.2883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1925 YY= -62.9093 ZZ= -70.4697 XY= 16.6156 XZ= 2.3837 YZ= -3.9367 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3314 YY= -3.3855 ZZ= -10.9459 XY= 16.6156 XZ= 2.3837 YZ= -3.9367 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7179 YYY= 37.3902 ZZZ= 1.4933 XYY= 17.2268 XXY= -13.9284 XXZ= 10.9743 XZZ= -3.2017 YZZ= -9.3534 YYZ= -3.6461 XYZ= -7.3226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1539.1420 YYYY= -959.9396 ZZZZ= -120.3723 XXXY= 129.5433 XXXZ= 10.9595 YYYX= 58.8299 YYYZ= -27.6263 ZZZX= -2.3189 ZZZY= -2.0258 XXYY= -455.9105 XXZZ= -337.7814 YYZZ= -197.6333 XXYZ= -11.1525 YYXZ= -2.5303 ZZXY= -9.2719 N-N= 7.886906050904D+02 E-N=-3.068776210553D+03 KE= 6.428603802544D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.349171 29.127639 2 O -19.344832 29.127672 3 O -19.292428 29.126080 4 O -14.738006 22.057261 5 O -14.565051 22.046671 6 O -10.471430 15.956054 7 O -10.470528 15.957862 8 O -10.448122 15.956151 9 O -10.401299 15.954002 10 O -10.388589 15.952491 11 O -10.371657 15.950403 12 O -10.370169 15.951756 13 O -10.330926 15.952804 14 O -1.424447 2.596401 15 O -1.256392 2.845480 16 O -1.247723 2.591476 17 O -1.163976 2.091767 18 O -1.064184 1.597576 19 O -0.995223 1.698930 20 O -0.963397 1.674979 21 O -0.917220 1.648870 22 O -0.872467 1.873119 23 O -0.830621 1.554009 24 O -0.812352 2.034747 25 O -0.768055 1.564435 26 O -0.754015 1.502848 27 O -0.737124 2.237752 28 O -0.720174 1.692461 29 O -0.703769 2.349874 30 O -0.685216 1.569907 31 O -0.670464 1.820195 32 O -0.653796 1.504554 33 O -0.639911 1.478814 34 O -0.635491 1.458435 35 O -0.620652 1.322686 36 O -0.603493 2.076321 37 O -0.581893 1.441937 38 O -0.567773 1.291615 39 O -0.562028 1.280692 40 O -0.553501 1.365647 41 O -0.535571 1.398823 42 O -0.521226 1.578250 43 O -0.501580 2.422388 44 O -0.491655 2.365178 45 O -0.486059 2.577499 46 O -0.448734 2.418778 47 O -0.440241 1.386900 48 V -0.306842 1.529704 49 V -0.253580 2.687196 50 V -0.208712 1.571819 51 V -0.157581 1.787734 52 V -0.144170 0.638486 53 V -0.130638 1.535012 54 V -0.117247 0.643926 55 V -0.106076 0.591306 56 V -0.098392 0.549141 57 V -0.089639 0.427005 58 V -0.084465 0.462459 59 V -0.076492 0.545674 60 V -0.071154 0.782647 61 V -0.061052 0.427063 62 V -0.058557 0.595961 63 V -0.051936 0.913423 64 V -0.050708 0.639733 65 V -0.042275 0.638122 66 V -0.035848 0.585108 67 V -0.033450 0.417011 68 V -0.022449 0.607023 69 V -0.016883 0.600272 70 V -0.009623 0.474672 71 V -0.007159 1.294259 72 V -0.001816 0.637509 73 V 0.002553 0.538374 74 V 0.011567 0.843629 75 V 0.014384 0.512439 76 V 0.017043 1.067053 77 V 0.020363 0.604959 78 V 0.025583 0.878227 79 V 0.032012 0.563347 80 V 0.034153 0.964334 81 V 0.040636 0.742768 82 V 0.049661 0.675599 83 V 0.054359 0.481801 84 V 0.057769 0.791026 85 V 0.060300 0.769381 86 V 0.062934 0.873695 87 V 0.067985 1.175792 88 V 0.072178 0.729015 89 V 0.081787 0.898869 90 V 0.088202 0.734918 91 V 0.092759 0.821667 92 V 0.093733 0.983948 93 V 0.095277 1.080142 94 V 0.100553 1.073118 95 V 0.102717 0.892113 96 V 0.109437 0.741205 97 V 0.116315 0.870726 98 V 0.120420 0.739815 99 V 0.125732 0.972845 100 V 0.134310 0.850030 101 V 0.138689 1.084922 102 V 0.143839 1.362199 103 V 0.151398 0.815521 104 V 0.156156 0.886883 105 V 0.158730 0.998781 106 V 0.164948 0.859658 107 V 0.167999 0.716073 108 V 0.170137 0.748895 109 V 0.173985 0.921632 110 V 0.183757 1.181273 111 V 0.188295 0.841106 112 V 0.202809 1.209197 113 V 0.205346 1.099147 114 V 0.209746 1.076666 115 V 0.220630 1.531455 116 V 0.225782 1.060405 117 V 0.231440 1.268575 118 V 0.243244 1.068216 119 V 0.249380 1.864786 120 V 0.257721 0.880683 121 V 0.278346 1.039766 122 V 0.283232 1.179990 123 V 0.293513 1.138168 124 V 0.300831 1.478043 125 V 0.315340 1.445536 126 V 0.320451 1.547057 127 V 0.325409 1.357612 128 V 0.334660 1.137262 129 V 0.338348 1.410065 130 V 0.349503 1.310037 131 V 0.355161 1.329011 132 V 0.370594 1.564438 133 V 0.376068 1.588609 134 V 0.385929 1.307186 135 V 0.388609 1.301332 136 V 0.396048 1.541049 137 V 0.403660 1.432896 138 V 0.414671 1.458558 139 V 0.430473 1.710864 140 V 0.433988 1.574595 141 V 0.444968 1.502343 142 V 0.447191 1.571210 143 V 0.454224 1.595828 144 V 0.471912 1.676209 145 V 0.485588 1.585727 146 V 0.489002 1.630292 147 V 0.491783 1.541841 148 V 0.494022 1.830874 149 V 0.504727 1.657329 150 V 0.509349 1.608006 151 V 0.519048 1.754935 152 V 0.525927 1.874222 153 V 0.529813 1.556869 154 V 0.551793 1.926057 155 V 0.557355 1.577343 156 V 0.561590 1.658564 157 V 0.565312 1.765267 158 V 0.581672 1.678764 159 V 0.595704 1.860685 160 V 0.602379 1.623743 161 V 0.608359 1.908595 162 V 0.614093 1.710172 163 V 0.627264 1.898965 164 V 0.637661 1.685124 165 V 0.641619 1.834107 166 V 0.651428 1.877432 167 V 0.666585 1.931328 168 V 0.669743 1.860256 169 V 0.695702 1.935924 170 V 0.704533 1.782763 171 V 0.716251 1.729353 172 V 0.723596 1.784262 173 V 0.725876 1.952330 174 V 0.745049 1.800611 175 V 0.761922 1.830488 176 V 0.776337 1.953875 177 V 0.818535 1.902736 178 V 0.820855 1.762078 179 V 0.829035 1.920099 180 V 0.848967 1.878648 181 V 0.869527 1.946814 182 V 0.876516 1.882895 183 V 0.889028 2.093909 184 V 0.897596 1.864889 185 V 0.911785 2.001739 186 V 0.919929 1.820813 187 V 0.924018 2.014829 188 V 0.949054 1.884665 189 V 0.952739 2.080607 190 V 0.959711 2.078222 191 V 0.966978 2.151609 192 V 0.991085 2.180208 193 V 0.994287 2.372214 194 V 1.002188 2.243727 195 V 1.003393 2.197395 196 V 1.008828 2.137241 197 V 1.024528 2.234648 198 V 1.032375 2.304064 199 V 1.052668 2.223656 200 V 1.060131 2.454919 201 V 1.077582 2.320486 202 V 1.081362 2.340739 203 V 1.095120 2.322893 204 V 1.099575 2.266580 205 V 1.116042 2.302569 206 V 1.121904 2.391807 207 V 1.143719 2.443865 208 V 1.148405 2.259015 209 V 1.153522 2.491475 210 V 1.164286 2.623634 211 V 1.176154 2.532949 212 V 1.189034 2.444633 213 V 1.204584 2.536553 214 V 1.212519 2.430653 215 V 1.248680 2.570224 216 V 1.264085 2.692195 217 V 1.295098 2.814504 218 V 1.298632 2.701303 219 V 1.301688 2.317015 220 V 1.313644 2.600825 221 V 1.324632 2.719931 222 V 1.351254 2.559902 223 V 1.370133 2.539234 224 V 1.387291 2.663443 225 V 1.402436 2.785582 226 V 1.411288 2.698313 227 V 1.426948 2.672243 228 V 1.442249 2.847783 229 V 1.459398 2.799024 230 V 1.464774 2.868545 231 V 1.491576 3.468338 232 V 1.508222 3.012364 233 V 1.508505 2.598746 234 V 1.536923 2.626181 235 V 1.554853 3.224220 236 V 1.565592 3.570650 237 V 1.575324 3.197231 238 V 1.612977 3.223430 239 V 1.645906 3.058580 240 V 1.656735 3.062134 241 V 1.658462 2.781304 242 V 1.690629 2.852701 243 V 1.716850 2.953331 244 V 1.729576 3.567746 245 V 1.759231 3.497617 246 V 1.791859 2.978903 247 V 1.803007 2.938871 248 V 1.832439 3.244408 249 V 1.841943 3.098613 250 V 1.860371 3.255357 251 V 1.872617 3.135201 252 V 1.896492 3.156612 253 V 1.933839 3.245695 254 V 1.961696 3.531103 255 V 1.989292 3.272953 256 V 2.027444 3.485138 257 V 2.049766 3.779715 258 V 2.068406 3.776470 259 V 2.083183 3.706855 260 V 2.087158 3.525021 261 V 2.103414 3.743912 262 V 2.131199 3.845171 263 V 2.180351 4.186243 264 V 2.191226 4.079225 265 V 2.209652 4.145165 266 V 2.243290 4.083363 267 V 2.248457 3.265968 268 V 2.335335 3.394940 269 V 2.369148 4.048325 270 V 2.398003 4.406445 271 V 2.403113 4.265381 272 V 2.430275 5.004534 273 V 2.443364 4.169628 274 V 2.455001 4.451003 275 V 2.472844 4.088803 276 V 2.479101 4.346187 277 V 2.500642 4.143701 278 V 2.512848 4.159717 279 V 2.548686 4.574328 280 V 2.567381 4.365360 281 V 2.589547 4.239722 282 V 2.598655 4.391335 283 V 2.613219 4.463373 284 V 2.640381 6.015269 285 V 2.646847 4.301687 286 V 2.676667 6.044633 287 V 2.688295 5.094416 288 V 2.711196 4.867766 289 V 2.720049 5.886229 290 V 2.749296 5.868763 291 V 2.760198 4.691989 292 V 2.783945 5.259255 293 V 2.857563 6.038355 294 V 2.885465 5.759626 295 V 2.923212 5.045965 296 V 2.960136 5.353533 297 V 2.992320 5.749108 298 V 3.006307 5.126888 299 V 3.017431 5.415439 300 V 3.028076 5.824697 301 V 3.050158 5.566237 302 V 3.064111 5.241489 303 V 3.090662 5.721509 304 V 3.096309 5.409318 305 V 3.124451 5.759796 306 V 3.136780 5.242243 307 V 3.155951 5.426144 308 V 3.170713 5.700522 309 V 3.208080 5.885361 310 V 3.226813 5.480839 311 V 3.245954 6.202857 312 V 3.253622 5.458707 313 V 3.269549 6.036718 314 V 3.286507 5.736801 315 V 3.296051 6.046575 316 V 3.300298 5.564108 317 V 3.308656 5.599777 318 V 3.335999 5.891546 319 V 3.357253 6.419330 320 V 3.360740 5.406191 321 V 3.379961 5.419998 322 V 3.390687 5.918323 323 V 3.418965 6.301133 324 V 3.429268 5.721359 325 V 3.435003 5.917991 326 V 3.445286 5.616907 327 V 3.485486 5.820701 328 V 3.496825 6.333959 329 V 3.529030 6.347414 330 V 3.536175 6.170635 331 V 3.550153 6.392337 332 V 3.587217 5.899476 333 V 3.594745 6.003100 334 V 3.610461 6.068204 335 V 3.638632 6.411893 336 V 3.655832 6.746332 337 V 3.675730 6.339259 338 V 3.704143 6.239814 339 V 3.740974 6.400756 340 V 3.769079 6.242663 341 V 3.771473 7.576111 342 V 3.776479 6.711793 343 V 3.825145 6.524575 344 V 3.834230 6.023699 345 V 3.973688 6.620032 346 V 4.042355 6.809723 347 V 4.045100 6.357840 348 V 4.133701 6.593364 349 V 4.190754 7.722363 350 V 4.205675 8.658537 351 V 4.233839 8.704124 352 V 4.340982 7.846913 353 V 4.397792 7.931050 354 V 4.471915 7.619395 355 V 4.572536 7.681661 356 V 4.662984 7.669735 357 V 4.667953 8.024730 358 V 4.782386 8.081776 359 V 4.785245 7.672993 360 V 4.804414 9.297116 361 V 4.834987 9.579577 362 V 4.860845 8.561756 363 V 4.878308 11.389873 364 V 4.904417 11.308939 365 V 4.918245 11.045860 366 V 4.927302 8.658168 367 V 4.946575 8.610434 368 V 4.981140 9.404293 369 V 5.152069 10.451831 370 V 5.170048 10.532577 371 V 5.272367 9.251804 372 V 5.284741 9.576264 373 V 5.384114 9.285542 374 V 5.539535 8.864372 375 V 5.773729 11.904263 376 V 5.948993 12.276820 377 V 6.161905 12.111595 378 V 6.565931 10.182404 379 V 6.616803 10.238239 380 V 6.644388 10.258507 381 V 6.649051 10.232492 382 V 6.685412 10.312607 383 V 6.742809 10.317727 384 V 6.768926 10.391534 385 V 6.800812 10.427029 386 V 6.868947 10.530389 387 V 6.892588 10.472535 388 V 6.998801 10.593024 389 V 7.069767 10.694177 390 V 7.094413 10.810235 391 V 7.106698 10.866253 392 V 7.143028 10.695390 393 V 23.525756 60.299045 394 V 23.696386 60.320296 395 V 23.754349 60.366810 396 V 23.823910 60.382213 397 V 23.860002 60.384034 398 V 23.905098 60.420218 399 V 23.938008 60.461343 400 V 24.081142 60.524763 401 V 35.352780 89.030717 402 V 35.509324 89.033945 403 V 49.755890 123.697254 404 V 49.842374 123.666829 405 V 49.861789 123.678910 Total kinetic energy from orbitals= 6.428603802544D+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: C8H9O3N2(+1) ortho nitration arenium acetanilide 2 Storage needed: 493954 in NPA, 657826 in NBO (********** available) GSVD: LWork= 74145 too small for GESVD, short by 103725 words or 103725 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.19054 2 C 1 S Val( 2S) 1.12167 -0.42865 3 C 1 S Ryd( 4S) 0.00031 0.94446 4 C 1 S Ryd( 3S) 0.00019 0.51281 5 C 1 S Ryd( 5S) 0.00000 23.24692 6 C 1 px Val( 2p) 1.17402 -0.26948 7 C 1 px Ryd( 4p) 0.00190 0.53503 8 C 1 px Ryd( 3p) 0.00024 0.15571 9 C 1 px Ryd( 5p) 0.00007 2.91063 10 C 1 py Val( 2p) 1.15006 -0.26564 11 C 1 py Ryd( 4p) 0.00173 0.50371 12 C 1 py Ryd( 3p) 0.00016 0.22158 13 C 1 py Ryd( 5p) 0.00003 2.81857 14 C 1 pz Val( 2p) 1.22261 -0.26840 15 C 1 pz Ryd( 4p) 0.00028 0.44658 16 C 1 pz Ryd( 3p) 0.00005 0.12195 17 C 1 pz Ryd( 5p) 0.00002 2.88676 18 C 1 dxy Ryd( 3d) 0.00228 1.60044 19 C 1 dxy Ryd( 4d) 0.00007 3.11369 20 C 1 dxz Ryd( 3d) 0.00119 1.06685 21 C 1 dxz Ryd( 4d) 0.00016 2.76522 22 C 1 dyz Ryd( 3d) 0.00106 1.35983 23 C 1 dyz Ryd( 4d) 0.00008 3.03645 24 C 1 dx2y2 Ryd( 3d) 0.00048 1.28623 25 C 1 dx2y2 Ryd( 4d) 0.00015 2.98076 26 C 1 dz2 Ryd( 3d) 0.00163 1.43771 27 C 1 dz2 Ryd( 4d) 0.00003 3.09135 28 C 2 S Cor( 1S) 1.99944 -10.35226 29 C 2 S Val( 2S) 0.81093 -0.33441 30 C 2 S Ryd( 3S) 0.00460 0.57361 31 C 2 S Ryd( 4S) 0.00018 2.82077 32 C 2 S Ryd( 5S) 0.00004 20.36999 33 C 2 px Val( 2p) 0.83492 -0.21873 34 C 2 px Ryd( 4p) 0.00459 1.10009 35 C 2 px Ryd( 3p) 0.00040 0.48070 36 C 2 px Ryd( 5p) 0.00014 2.20510 37 C 2 py Val( 2p) 0.84094 -0.19716 38 C 2 py Ryd( 4p) 0.01695 1.03158 39 C 2 py Ryd( 3p) 0.00076 0.55051 40 C 2 py Ryd( 5p) 0.00010 2.28228 41 C 2 pz Val( 2p) 0.75278 -0.29650 42 C 2 pz Ryd( 4p) 0.00133 0.62018 43 C 2 pz Ryd( 3p) 0.00046 0.31576 44 C 2 pz Ryd( 5p) 0.00020 2.23642 45 C 2 dxy Ryd( 4d) 0.00194 3.26692 46 C 2 dxy Ryd( 3d) 0.00004 3.12835 47 C 2 dxz Ryd( 4d) 0.00067 2.53479 48 C 2 dxz Ryd( 3d) 0.00008 2.21663 49 C 2 dyz Ryd( 4d) 0.00123 2.73476 50 C 2 dyz Ryd( 3d) 0.00006 2.36337 51 C 2 dx2y2 Ryd( 4d) 0.00150 3.18975 52 C 2 dx2y2 Ryd( 3d) 0.00004 2.92836 53 C 2 dz2 Ryd( 4d) 0.00036 2.72660 54 C 2 dz2 Ryd( 3d) 0.00014 2.45385 55 N 3 S Cor( 1S) 1.99919 -14.38866 56 N 3 S Val( 2S) 1.27756 -0.75734 57 N 3 S Ryd( 4S) 0.00143 1.48198 58 N 3 S Ryd( 3S) 0.00010 0.93712 59 N 3 S Ryd( 5S) 0.00000 34.99546 60 N 3 px Val( 2p) 1.32685 -0.46710 61 N 3 px Ryd( 4p) 0.00243 1.03339 62 N 3 px Ryd( 3p) 0.00044 0.80381 63 N 3 px Ryd( 5p) 0.00009 4.30547 64 N 3 py Val( 2p) 1.42631 -0.46587 65 N 3 py Ryd( 4p) 0.00464 0.90844 66 N 3 py Ryd( 3p) 0.00022 0.58430 67 N 3 py Ryd( 5p) 0.00004 4.34745 68 N 3 pz Val( 2p) 1.51472 -0.46422 69 N 3 pz Ryd( 3p) 0.00303 0.41742 70 N 3 pz Ryd( 4p) 0.00058 0.55806 71 N 3 pz Ryd( 5p) 0.00001 3.69779 72 N 3 dxy Ryd( 3d) 0.00188 1.66981 73 N 3 dxy Ryd( 4d) 0.00010 4.90788 74 N 3 dxz Ryd( 3d) 0.00062 1.20169 75 N 3 dxz Ryd( 4d) 0.00008 4.66424 76 N 3 dyz Ryd( 3d) 0.00069 1.11943 77 N 3 dyz Ryd( 4d) 0.00005 4.56255 78 N 3 dx2y2 Ryd( 3d) 0.00169 1.65061 79 N 3 dx2y2 Ryd( 4d) 0.00028 4.97455 80 N 3 dz2 Ryd( 3d) 0.00185 1.35354 81 N 3 dz2 Ryd( 4d) 0.00003 4.70594 82 C 4 S Cor( 1S) 1.99911 -10.33245 83 C 4 S Val( 2S) 0.85263 -0.37669 84 C 4 S Ryd( 3S) 0.00176 0.69706 85 C 4 S Ryd( 4S) 0.00015 2.96353 86 C 4 S Ryd( 5S) 0.00001 19.44369 87 C 4 px Val( 2p) 0.90849 -0.25732 88 C 4 px Ryd( 4p) 0.00693 0.85184 89 C 4 px Ryd( 3p) 0.00036 0.68060 90 C 4 px Ryd( 5p) 0.00012 3.09366 91 C 4 py Val( 2p) 1.02966 -0.28239 92 C 4 py Ryd( 4p) 0.00525 0.91850 93 C 4 py Ryd( 3p) 0.00041 0.49717 94 C 4 py Ryd( 5p) 0.00012 3.07045 95 C 4 pz Val( 2p) 0.81982 -0.33399 96 C 4 pz Ryd( 4p) 0.00117 0.45970 97 C 4 pz Ryd( 3p) 0.00042 0.39337 98 C 4 pz Ryd( 5p) 0.00005 2.51924 99 C 4 dxy Ryd( 3d) 0.00071 2.15046 100 C 4 dxy Ryd( 4d) 0.00086 3.23402 101 C 4 dxz Ryd( 3d) 0.00063 1.88206 102 C 4 dxz Ryd( 4d) 0.00034 2.45157 103 C 4 dyz Ryd( 3d) 0.00079 1.90748 104 C 4 dyz Ryd( 4d) 0.00024 2.47014 105 C 4 dx2y2 Ryd( 3d) 0.00070 2.24688 106 C 4 dx2y2 Ryd( 4d) 0.00094 3.32851 107 C 4 dz2 Ryd( 3d) 0.00082 2.01168 108 C 4 dz2 Ryd( 4d) 0.00048 2.59681 109 C 5 S Cor( 1S) 1.99902 -10.22420 110 C 5 S Val( 2S) 0.96090 -0.36874 111 C 5 S Ryd( 4S) 0.00205 0.84439 112 C 5 S Ryd( 3S) 0.00008 0.71845 113 C 5 S Ryd( 5S) 0.00001 21.65136 114 C 5 px Val( 2p) 1.19381 -0.26956 115 C 5 px Ryd( 4p) 0.00552 1.03562 116 C 5 px Ryd( 3p) 0.00026 0.47730 117 C 5 px Ryd( 5p) 0.00011 3.20646 118 C 5 py Val( 2p) 1.07770 -0.25994 119 C 5 py Ryd( 4p) 0.00462 0.83851 120 C 5 py Ryd( 3p) 0.00034 0.41349 121 C 5 py Ryd( 5p) 0.00013 3.06055 122 C 5 pz Val( 2p) 1.02550 -0.30398 123 C 5 pz Ryd( 4p) 0.00131 0.41476 124 C 5 pz Ryd( 3p) 0.00032 0.21237 125 C 5 pz Ryd( 5p) 0.00005 2.65102 126 C 5 dxy Ryd( 3d) 0.00070 1.91622 127 C 5 dxy Ryd( 4d) 0.00054 3.44347 128 C 5 dxz Ryd( 3d) 0.00075 1.13707 129 C 5 dxz Ryd( 4d) 0.00006 2.94081 130 C 5 dyz Ryd( 3d) 0.00058 1.26599 131 C 5 dyz Ryd( 4d) 0.00009 3.02323 132 C 5 dx2y2 Ryd( 3d) 0.00109 1.82535 133 C 5 dx2y2 Ryd( 4d) 0.00047 3.40344 134 C 5 dz2 Ryd( 3d) 0.00133 1.51928 135 C 5 dz2 Ryd( 4d) 0.00005 3.15544 136 C 6 S Cor( 1S) 1.99918 -10.25639 137 C 6 S Val( 2S) 0.98121 -0.39262 138 C 6 S Ryd( 3S) 0.00071 1.37267 139 C 6 S Ryd( 4S) 0.00013 2.23991 140 C 6 S Ryd( 5S) 0.00001 19.48550 141 C 6 px Val( 2p) 1.03842 -0.23699 142 C 6 px Ryd( 4p) 0.00356 0.66809 143 C 6 px Ryd( 3p) 0.00040 0.53250 144 C 6 px Ryd( 5p) 0.00015 3.20631 145 C 6 py Val( 2p) 1.15562 -0.25781 146 C 6 py Ryd( 4p) 0.00667 0.84860 147 C 6 py Ryd( 3p) 0.00023 0.32698 148 C 6 py Ryd( 5p) 0.00003 3.20733 149 C 6 pz Val( 2p) 0.79724 -0.30232 150 C 6 pz Ryd( 4p) 0.00069 0.39298 151 C 6 pz Ryd( 3p) 0.00013 0.37293 152 C 6 pz Ryd( 5p) 0.00003 2.43112 153 C 6 dxy Ryd( 3d) 0.00094 1.75480 154 C 6 dxy Ryd( 4d) 0.00041 3.31786 155 C 6 dxz Ryd( 3d) 0.00043 1.24734 156 C 6 dxz Ryd( 4d) 0.00013 2.95510 157 C 6 dyz Ryd( 3d) 0.00077 1.14325 158 C 6 dyz Ryd( 4d) 0.00006 2.88881 159 C 6 dx2y2 Ryd( 3d) 0.00103 1.98746 160 C 6 dx2y2 Ryd( 4d) 0.00070 3.42946 161 C 6 dz2 Ryd( 3d) 0.00112 1.50068 162 C 6 dz2 Ryd( 4d) 0.00005 3.07185 163 C 7 S Cor( 1S) 1.99908 -10.22318 164 C 7 S Val( 2S) 0.96589 -0.36618 165 C 7 S Ryd( 3S) 0.00142 0.85632 166 C 7 S Ryd( 4S) 0.00008 1.09952 167 C 7 S Ryd( 5S) 0.00001 21.11446 168 C 7 px Val( 2p) 1.15068 -0.25158 169 C 7 px Ryd( 4p) 0.00656 0.84655 170 C 7 px Ryd( 3p) 0.00024 0.30275 171 C 7 px Ryd( 5p) 0.00008 3.17729 172 C 7 py Val( 2p) 1.10848 -0.25684 173 C 7 py Ryd( 4p) 0.00503 0.77934 174 C 7 py Ryd( 3p) 0.00038 0.33856 175 C 7 py Ryd( 5p) 0.00016 3.14989 176 C 7 pz Val( 2p) 0.97606 -0.29553 177 C 7 pz Ryd( 4p) 0.00081 0.39748 178 C 7 pz Ryd( 3p) 0.00017 0.25413 179 C 7 pz Ryd( 5p) 0.00006 2.55407 180 C 7 dxy Ryd( 3d) 0.00074 1.85016 181 C 7 dxy Ryd( 4d) 0.00063 3.30320 182 C 7 dxz Ryd( 3d) 0.00055 1.26880 183 C 7 dxz Ryd( 4d) 0.00004 2.79619 184 C 7 dyz Ryd( 3d) 0.00062 1.41888 185 C 7 dyz Ryd( 4d) 0.00011 2.89394 186 C 7 dx2y2 Ryd( 3d) 0.00091 1.98632 187 C 7 dx2y2 Ryd( 4d) 0.00046 3.29818 188 C 7 dz2 Ryd( 3d) 0.00119 1.55792 189 C 7 dz2 Ryd( 4d) 0.00009 3.00679 190 C 8 S Cor( 1S) 1.99909 -10.24298 191 C 8 S Val( 2S) 0.96726 -0.38593 192 C 8 S Ryd( 3S) 0.00161 0.86737 193 C 8 S Ryd( 4S) 0.00024 1.20892 194 C 8 S Ryd( 5S) 0.00001 21.36159 195 C 8 px Val( 2p) 1.09437 -0.25167 196 C 8 px Ryd( 4p) 0.00506 0.79106 197 C 8 px Ryd( 3p) 0.00036 0.29549 198 C 8 px Ryd( 5p) 0.00010 3.21645 199 C 8 py Val( 2p) 1.09169 -0.25724 200 C 8 py Ryd( 4p) 0.00473 0.79338 201 C 8 py Ryd( 3p) 0.00040 0.35739 202 C 8 py Ryd( 5p) 0.00013 3.30545 203 C 8 pz Val( 2p) 0.90110 -0.30427 204 C 8 pz Ryd( 4p) 0.00241 0.38621 205 C 8 pz Ryd( 3p) 0.00020 0.34729 206 C 8 pz Ryd( 5p) 0.00004 2.59653 207 C 8 dxy Ryd( 3d) 0.00071 1.63132 208 C 8 dxy Ryd( 4d) 0.00066 3.44905 209 C 8 dxz Ryd( 3d) 0.00034 1.14122 210 C 8 dxz Ryd( 4d) 0.00015 3.03384 211 C 8 dyz Ryd( 3d) 0.00077 1.25700 212 C 8 dyz Ryd( 4d) 0.00014 3.08818 213 C 8 dx2y2 Ryd( 3d) 0.00097 1.84774 214 C 8 dx2y2 Ryd( 4d) 0.00030 3.45607 215 C 8 dz2 Ryd( 3d) 0.00148 1.38962 216 C 8 dz2 Ryd( 4d) 0.00011 3.16367 217 C 9 S Cor( 1S) 1.99893 -10.31767 218 C 9 S Val( 2S) 1.00003 -0.46559 219 C 9 S Ryd( 3S) 0.00210 1.03301 220 C 9 S Ryd( 4S) 0.00029 1.11257 221 C 9 S Ryd( 5S) 0.00001 22.55857 222 C 9 px Val( 2p) 1.08586 -0.33152 223 C 9 px Ryd( 4p) 0.00600 0.72330 224 C 9 px Ryd( 3p) 0.00035 0.38767 225 C 9 px Ryd( 5p) 0.00017 2.96222 226 C 9 py Val( 2p) 0.90720 -0.32105 227 C 9 py Ryd( 4p) 0.00496 0.57726 228 C 9 py Ryd( 3p) 0.00032 0.41699 229 C 9 py Ryd( 5p) 0.00010 3.09117 230 C 9 pz Val( 2p) 1.14954 -0.34419 231 C 9 pz Ryd( 4p) 0.00152 0.52429 232 C 9 pz Ryd( 3p) 0.00034 0.29291 233 C 9 pz Ryd( 5p) 0.00009 2.89334 234 C 9 dxy Ryd( 3d) 0.00094 1.51894 235 C 9 dxy Ryd( 4d) 0.00029 3.39127 236 C 9 dxz Ryd( 3d) 0.00088 1.23094 237 C 9 dxz Ryd( 4d) 0.00009 3.05440 238 C 9 dyz Ryd( 3d) 0.00137 1.23204 239 C 9 dyz Ryd( 4d) 0.00022 3.18412 240 C 9 dx2y2 Ryd( 3d) 0.00128 1.55277 241 C 9 dx2y2 Ryd( 4d) 0.00055 3.29274 242 C 9 dz2 Ryd( 3d) 0.00186 1.43366 243 C 9 dz2 Ryd( 4d) 0.00011 3.32584 244 H 10 S Val( 1S) 0.69510 -0.17120 245 H 10 S Ryd( 2S) 0.00122 0.79187 246 H 10 S Ryd( 3S) 0.00007 1.78163 247 H 10 px Ryd( 2p) 0.00016 2.10525 248 H 10 py Ryd( 2p) 0.00011 2.17187 249 H 10 pz Ryd( 2p) 0.00035 2.70940 250 N 11 S Cor( 1S) 1.99955 -14.59721 251 N 11 S Val( 2S) 1.09665 -0.71981 252 N 11 S Ryd( 4S) 0.00725 0.96885 253 N 11 S Ryd( 3S) 0.00045 0.73505 254 N 11 S Ryd( 5S) 0.00001 34.99436 255 N 11 px Val( 2p) 1.03121 -0.45972 256 N 11 px Ryd( 4p) 0.01515 0.76657 257 N 11 px Ryd( 3p) 0.00032 0.42162 258 N 11 px Ryd( 5p) 0.00005 4.23969 259 N 11 py Val( 2p) 1.16581 -0.48174 260 N 11 py Ryd( 4p) 0.00978 0.75125 261 N 11 py Ryd( 3p) 0.00143 0.50731 262 N 11 py Ryd( 5p) 0.00003 3.91268 263 N 11 pz Val( 2p) 1.13404 -0.49117 264 N 11 pz Ryd( 4p) 0.00637 0.62990 265 N 11 pz Ryd( 3p) 0.00054 0.45826 266 N 11 pz Ryd( 5p) 0.00004 3.72199 267 N 11 dxy Ryd( 3d) 0.00345 2.13775 268 N 11 dxy Ryd( 4d) 0.00011 4.59957 269 N 11 dxz Ryd( 3d) 0.00330 1.98093 270 N 11 dxz Ryd( 4d) 0.00011 4.43262 271 N 11 dyz Ryd( 3d) 0.00160 1.76030 272 N 11 dyz Ryd( 4d) 0.00008 4.40000 273 N 11 dx2y2 Ryd( 3d) 0.00389 2.07104 274 N 11 dx2y2 Ryd( 4d) 0.00005 4.59784 275 N 11 dz2 Ryd( 3d) 0.00248 1.78274 276 N 11 dz2 Ryd( 4d) 0.00006 4.35945 277 O 12 S Cor( 1S) 1.99977 -19.12462 278 O 12 S Val( 2S) 1.73836 -1.08551 279 O 12 S Ryd( 3S) 0.00190 1.18240 280 O 12 S Ryd( 4S) 0.00019 1.73437 281 O 12 S Ryd( 5S) 0.00000 49.16920 282 O 12 px Val( 2p) 1.37256 -0.45304 283 O 12 px Ryd( 3p) 0.00170 0.57444 284 O 12 px Ryd( 4p) 0.00013 0.78065 285 O 12 px Ryd( 5p) 0.00007 5.05269 286 O 12 py Val( 2p) 1.78316 -0.47177 287 O 12 py Ryd( 3p) 0.00302 0.60492 288 O 12 py Ryd( 4p) 0.00011 0.85557 289 O 12 py Ryd( 5p) 0.00001 4.85857 290 O 12 pz Val( 2p) 1.35884 -0.45645 291 O 12 pz Ryd( 3p) 0.00133 0.54063 292 O 12 pz Ryd( 4p) 0.00011 0.72067 293 O 12 pz Ryd( 5p) 0.00003 4.86521 294 O 12 dxy Ryd( 3d) 0.00311 1.73292 295 O 12 dxy Ryd( 4d) 0.00003 6.72190 296 O 12 dxz Ryd( 3d) 0.00387 1.89028 297 O 12 dxz Ryd( 4d) 0.00002 6.76259 298 O 12 dyz Ryd( 3d) 0.00155 1.59725 299 O 12 dyz Ryd( 4d) 0.00001 6.62342 300 O 12 dx2y2 Ryd( 3d) 0.00337 1.77015 301 O 12 dx2y2 Ryd( 4d) 0.00003 6.71518 302 O 12 dz2 Ryd( 3d) 0.00301 1.62239 303 O 12 dz2 Ryd( 4d) 0.00003 6.63056 304 O 13 S Cor( 1S) 1.99977 -19.13260 305 O 13 S Val( 2S) 1.74671 -1.09069 306 O 13 S Ryd( 3S) 0.00117 1.24452 307 O 13 S Ryd( 4S) 0.00032 1.71100 308 O 13 S Ryd( 5S) 0.00000 49.31819 309 O 13 px Val( 2p) 1.42125 -0.46172 310 O 13 px Ryd( 3p) 0.00203 0.63721 311 O 13 px Ryd( 4p) 0.00029 0.84931 312 O 13 px Ryd( 5p) 0.00004 5.05741 313 O 13 py Val( 2p) 1.60102 -0.46809 314 O 13 py Ryd( 3p) 0.00222 0.60129 315 O 13 py Ryd( 4p) 0.00016 0.68412 316 O 13 py Ryd( 5p) 0.00003 5.00589 317 O 13 pz Val( 2p) 1.58118 -0.47222 318 O 13 pz Ryd( 3p) 0.00234 0.50865 319 O 13 pz Ryd( 4p) 0.00029 0.70756 320 O 13 pz Ryd( 5p) 0.00001 4.84008 321 O 13 dxy Ryd( 3d) 0.00385 1.92299 322 O 13 dxy Ryd( 4d) 0.00004 6.83246 323 O 13 dxz Ryd( 3d) 0.00208 1.64644 324 O 13 dxz Ryd( 4d) 0.00003 6.67840 325 O 13 dyz Ryd( 3d) 0.00246 1.56402 326 O 13 dyz Ryd( 4d) 0.00002 6.62157 327 O 13 dx2y2 Ryd( 3d) 0.00421 1.78209 328 O 13 dx2y2 Ryd( 4d) 0.00005 6.80199 329 O 13 dz2 Ryd( 3d) 0.00140 1.60828 330 O 13 dz2 Ryd( 4d) 0.00001 6.63547 331 H 14 S Val( 1S) 0.74442 -0.11499 332 H 14 S Ryd( 2S) 0.00067 1.14123 333 H 14 S Ryd( 3S) 0.00014 1.52994 334 H 14 px Ryd( 2p) 0.00034 2.65617 335 H 14 py Ryd( 2p) 0.00013 2.45739 336 H 14 pz Ryd( 2p) 0.00020 1.84209 337 H 15 S Val( 1S) 0.74830 -0.10982 338 H 15 S Ryd( 2S) 0.00036 1.04537 339 H 15 S Ryd( 3S) 0.00015 1.66347 340 H 15 px Ryd( 2p) 0.00032 2.64222 341 H 15 py Ryd( 2p) 0.00012 2.45204 342 H 15 pz Ryd( 2p) 0.00019 1.79879 343 H 16 S Val( 1S) 0.75864 -0.12030 344 H 16 S Ryd( 2S) 0.00023 1.26027 345 H 16 S Ryd( 3S) 0.00015 1.55571 346 H 16 px Ryd( 2p) 0.00005 2.40132 347 H 16 py Ryd( 2p) 0.00037 2.65244 348 H 16 pz Ryd( 2p) 0.00016 1.79266 349 H 17 S Val( 1S) 0.71554 -0.09294 350 H 17 S Ryd( 2S) 0.00115 1.26005 351 H 17 S Ryd( 3S) 0.00015 1.44259 352 H 17 px Ryd( 2p) 0.00033 2.69664 353 H 17 py Ryd( 2p) 0.00013 2.52768 354 H 17 pz Ryd( 2p) 0.00021 1.87465 355 H 18 S Val( 1S) 0.55646 -0.10364 356 H 18 S Ryd( 2S) 0.00162 1.56745 357 H 18 S Ryd( 3S) 0.00017 1.57363 358 H 18 px Ryd( 2p) 0.00022 2.37579 359 H 18 py Ryd( 2p) 0.00039 2.69328 360 H 18 pz Ryd( 2p) 0.00040 1.82930 361 O 19 S Cor( 1S) 1.99972 -19.01501 362 O 19 S Val( 2S) 1.69013 -1.06812 363 O 19 S Ryd( 4S) 0.00092 1.44486 364 O 19 S Ryd( 3S) 0.00012 1.18268 365 O 19 S Ryd( 5S) 0.00000 49.34046 366 O 19 px Val( 2p) 1.82306 -0.43804 367 O 19 px Ryd( 3p) 0.00238 0.79972 368 O 19 px Ryd( 4p) 0.00016 0.80163 369 O 19 px Ryd( 5p) 0.00001 5.00449 370 O 19 py Val( 2p) 1.59294 -0.48155 371 O 19 py Ryd( 3p) 0.00076 0.66396 372 O 19 py Ryd( 4p) 0.00018 1.01220 373 O 19 py Ryd( 5p) 0.00007 5.38131 374 O 19 pz Val( 2p) 1.37682 -0.42503 375 O 19 pz Ryd( 3p) 0.00081 0.48792 376 O 19 pz Ryd( 4p) 0.00009 0.71641 377 O 19 pz Ryd( 5p) 0.00001 4.84791 378 O 19 dxy Ryd( 3d) 0.00616 1.68428 379 O 19 dxy Ryd( 4d) 0.00007 6.82448 380 O 19 dxz Ryd( 3d) 0.00071 1.34760 381 O 19 dxz Ryd( 4d) 0.00001 6.57902 382 O 19 dyz Ryd( 3d) 0.00587 1.50762 383 O 19 dyz Ryd( 4d) 0.00003 6.72012 384 O 19 dx2y2 Ryd( 3d) 0.00696 1.81409 385 O 19 dx2y2 Ryd( 4d) 0.00003 6.82951 386 O 19 dz2 Ryd( 3d) 0.00265 1.54044 387 O 19 dz2 Ryd( 4d) 0.00001 6.69489 388 H 20 S Val( 1S) 0.73794 -0.09257 389 H 20 S Ryd( 2S) 0.00059 0.81599 390 H 20 S Ryd( 3S) 0.00009 1.70700 391 H 20 px Ryd( 2p) 0.00022 2.60815 392 H 20 py Ryd( 2p) 0.00015 1.96676 393 H 20 pz Ryd( 2p) 0.00014 1.78548 394 H 21 S Val( 1S) 0.75184 -0.12115 395 H 21 S Ryd( 2S) 0.00074 0.46347 396 H 21 S Ryd( 3S) 0.00008 2.05703 397 H 21 px Ryd( 2p) 0.00011 1.85382 398 H 21 py Ryd( 2p) 0.00017 2.25295 399 H 21 pz Ryd( 2p) 0.00017 2.17841 400 H 22 S Val( 1S) 0.75381 -0.12283 401 H 22 S Ryd( 2S) 0.00070 0.47458 402 H 22 S Ryd( 3S) 0.00009 2.05637 403 H 22 px Ryd( 2p) 0.00012 1.82464 404 H 22 py Ryd( 2p) 0.00013 1.97108 405 H 22 pz Ryd( 2p) 0.00020 2.48832 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 9 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 N 11 Population inversion found on atom O 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67971 1.99925 4.66835 0.01210 6.67971 C 2 0.72521 1.99944 3.23956 0.03580 5.27479 N 3 -0.56489 1.99919 5.54544 0.02026 7.56489 C 4 0.36702 1.99911 3.61060 0.02328 5.63298 C 5 -0.27738 1.99902 4.25791 0.02046 6.27738 C 6 0.00994 1.99918 3.97249 0.01839 5.99006 C 7 -0.22052 1.99908 4.20111 0.02033 6.22052 C 8 -0.07444 1.99909 4.05441 0.02093 6.07444 C 9 -0.16541 1.99893 4.14264 0.02384 6.16541 H 10 0.30300 0.00000 0.69510 0.00190 0.69700 N 11 0.51619 1.99955 4.42771 0.05656 6.48381 O 12 -0.27633 1.99977 6.25292 0.02364 8.27633 O 13 -0.37297 1.99977 6.35016 0.02304 8.37297 H 14 0.25410 0.00000 0.74442 0.00149 0.74590 H 15 0.25055 0.00000 0.74830 0.00115 0.74945 H 16 0.24040 0.00000 0.75864 0.00096 0.75960 H 17 0.28249 0.00000 0.71554 0.00197 0.71751 H 18 0.44074 0.00000 0.55646 0.00280 0.55926 O 19 -0.51070 1.99972 6.48294 0.02803 8.51070 H 20 0.26087 0.00000 0.73794 0.00118 0.73913 H 21 0.24689 0.00000 0.75184 0.00127 0.75311 H 22 0.24495 0.00000 0.75381 0.00123 0.75505 ======================================================================= * Total * 1.00000 25.99111 67.66829 0.34060 94.00000 Natural Population -------------------------------------------------------- Core 25.99111 ( 99.9658% of 26) Valence 67.66829 ( 99.5122% of 68) Natural Minimal Basis 93.65940 ( 99.6377% of 94) Natural Rydberg Basis 0.34060 ( 0.3623% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.55)3d( 0.01) C 2 [core]2S( 0.81)2p( 2.43)4p( 0.02)4d( 0.01) N 3 [core]2S( 1.28)2p( 4.27)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.85)2p( 2.76)4p( 0.01) C 5 [core]2S( 0.96)2p( 3.30)4p( 0.01) C 6 [core]2S( 0.98)2p( 2.99)4p( 0.01) C 7 [core]2S( 0.97)2p( 3.24)4p( 0.01) C 8 [core]2S( 0.97)2p( 3.09)4p( 0.01) C 9 [core]2S( 1.00)2p( 3.14)3d( 0.01)4p( 0.01) H 10 1S( 0.70) N 11 [core]2S( 1.10)2p( 3.33)4S( 0.01)3d( 0.01)4p( 0.03) O 12 [core]2S( 1.74)2p( 4.51)3p( 0.01)3d( 0.01) O 13 [core]2S( 1.75)2p( 4.60)3p( 0.01)3d( 0.01) H 14 1S( 0.74) H 15 1S( 0.75) H 16 1S( 0.76) H 17 1S( 0.72) H 18 1S( 0.56) O 19 [core]2S( 1.69)2p( 4.79)3d( 0.02) H 20 1S( 0.74) H 21 1S( 0.75) H 22 1S( 0.75) 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 89.52464 4.47536 13 27 0 7 10 8 0.75 2(2) 1.90 89.52464 4.47536 13 27 0 7 10 8 0.75 3(1) 1.80 90.28395 3.71605 13 25 0 9 3 7 0.75 4(2) 1.80 90.28395 3.71605 13 25 0 9 3 7 0.75 5(1) 1.70 91.10369 2.89631 13 26 0 8 2 6 0.54 6(2) 1.70 91.10369 2.89631 13 26 0 8 2 6 0.54 7(1) 1.60 91.72478 2.27522 13 27 0 7 1 6 0.50 8(2) 1.60 91.67043 2.32957 13 27 0 7 1 6 0.60 9(3) 1.60 91.72478 2.27522 13 27 0 7 1 6 0.50 10(1) 1.50 90.80211 3.19789 13 26 0 8 1 7 0.74 11(2) 1.50 91.32542 2.67458 13 26 0 8 1 6 0.50 12(3) 1.50 91.27107 2.72893 13 26 0 8 1 6 0.60 13(4) 1.50 91.32542 2.67458 13 26 0 8 1 6 0.50 14(1) 1.60 91.72478 2.27522 13 27 0 7 1 6 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 9 -------------------------------------------------------- Core 25.99111 ( 99.966% of 26) Valence Lewis 65.73367 ( 96.667% of 68) ================== ============================ Total Lewis 91.72478 ( 97.580% of 94) ----------------------------------------------------- Valence non-Lewis 2.06944 ( 2.202% of 94) Rydberg non-Lewis 0.20579 ( 0.219% of 94) ================== ============================ Total non-Lewis 2.27522 ( 2.420% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98539) BD ( 1) C 1 - C 2 ( 49.00%) 0.7000* C 1 s( 26.86%)p 2.72( 72.95%)d 0.01( 0.19%) 0.0003 0.5181 0.0114 -0.0039 0.0001 0.5860 -0.0084 -0.0093 -0.0027 0.6200 -0.0142 -0.0066 -0.0015 -0.0359 0.0013 0.0000 -0.0000 0.0383 -0.0009 -0.0019 -0.0000 -0.0012 -0.0006 0.0016 -0.0015 -0.0203 -0.0008 ( 51.00%) 0.7141* C 2 s( 40.02%)p 1.50( 59.94%)d 0.00( 0.03%) -0.0001 0.6322 0.0230 -0.0018 0.0010 -0.5429 0.0017 0.0026 0.0049 -0.5505 -0.0228 0.0125 0.0032 0.0302 0.0048 -0.0017 -0.0001 0.0167 -0.0035 -0.0029 -0.0001 0.0004 -0.0001 -0.0043 -0.0010 -0.0027 0.0023 2. (1.98238) BD ( 1) C 1 - H 20 ( 62.85%) 0.7928* C 1 s( 25.28%)p 2.95( 74.64%)d 0.00( 0.08%) 0.0001 -0.5028 0.0017 -0.0023 -0.0004 0.7892 0.0017 0.0061 0.0008 -0.3180 -0.0167 0.0021 -0.0003 0.1487 0.0030 0.0004 0.0002 0.0184 0.0053 -0.0076 -0.0018 0.0059 -0.0001 -0.0080 -0.0058 0.0160 0.0007 ( 37.15%) 0.6095* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0003 -0.0004 -0.0139 0.0063 -0.0027 3. (1.96485) BD ( 1) C 1 - H 21 ( 61.88%) 0.7866* C 1 s( 23.93%)p 3.17( 75.94%)d 0.01( 0.13%) 0.0001 -0.4891 0.0036 -0.0009 0.0002 -0.1779 -0.0201 0.0027 -0.0010 0.6101 -0.0051 0.0032 -0.0002 0.5959 0.0024 0.0004 0.0015 0.0117 0.0010 0.0226 -0.0057 -0.0228 -0.0051 0.0063 0.0035 -0.0052 -0.0025 ( 38.12%) 0.6174* H 21 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0002 0.0015 -0.0107 -0.0103 4. (1.96505) BD ( 1) C 1 - H 22 ( 61.78%) 0.7860* C 1 s( 23.90%)p 3.18( 75.97%)d 0.01( 0.13%) 0.0001 -0.4889 0.0034 -0.0014 0.0002 -0.0125 -0.0194 0.0023 -0.0007 0.3735 -0.0064 0.0032 -0.0008 -0.7871 -0.0051 -0.0007 -0.0015 -0.0002 0.0019 -0.0168 0.0068 0.0163 0.0046 0.0041 0.0005 -0.0259 -0.0028 ( 38.22%) 0.6182* H 22 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0002 -0.0015 -0.0066 0.0134 5. (1.98562) BD ( 1) C 2 - N 3 ( 34.19%) 0.5847* C 2 s( 26.58%)p 2.76( 73.31%)d 0.00( 0.11%) 0.0001 0.5155 0.0004 0.0093 0.0007 0.8188 -0.0104 -0.0049 -0.0091 -0.2098 0.0192 0.0016 0.0019 0.1338 -0.0065 -0.0003 -0.0015 -0.0171 0.0011 0.0082 -0.0022 -0.0009 0.0022 0.0247 -0.0023 -0.0092 0.0083 ( 65.81%) 0.8112* N 3 s( 33.64%)p 1.97( 66.27%)d 0.00( 0.09%) -0.0001 0.5800 -0.0027 0.0005 0.0001 -0.7469 -0.0051 0.0110 0.0016 0.2884 0.0135 -0.0027 0.0000 -0.1457 -0.0041 0.0011 0.0003 -0.0179 -0.0007 0.0099 -0.0001 -0.0063 0.0009 0.0150 0.0012 -0.0156 0.0011 6. (1.99529) BD ( 1) C 2 - O 19 ( 34.52%) 0.5875* C 2 s( 33.42%)p 1.99( 66.47%)d 0.00( 0.11%) 0.0000 0.5767 -0.0396 -0.0053 -0.0031 -0.1322 0.0223 0.0017 -0.0028 0.7839 -0.0552 -0.0114 -0.0002 -0.1703 0.0111 0.0018 -0.0006 -0.0065 0.0018 0.0005 -0.0010 -0.0100 0.0027 -0.0274 0.0047 -0.0119 0.0052 ( 65.48%) 0.8092* O 19 s( 42.93%)p 1.32( 56.51%)d 0.01( 0.56%) 0.0000 0.6551 -0.0113 -0.0033 -0.0002 0.1490 -0.0005 0.0005 -0.0004 -0.7266 0.0124 -0.0026 0.0016 0.1215 -0.0022 0.0002 -0.0002 -0.0262 -0.0011 0.0045 0.0002 -0.0221 -0.0012 -0.0571 -0.0035 -0.0333 -0.0016 7. (1.97918) BD ( 2) C 2 - O 19 ( 33.13%) 0.5756* C 2 s( 0.01%)p99.99( 99.84%)d12.04( 0.15%) -0.0000 0.0109 -0.0016 -0.0008 -0.0004 -0.1190 -0.0036 -0.0012 -0.0021 0.1834 0.0024 0.0031 0.0029 0.9744 0.0270 0.0121 0.0165 -0.0048 0.0000 -0.0004 0.0040 0.0353 0.0043 -0.0067 -0.0012 -0.0113 -0.0004 ( 66.87%) 0.8177* O 19 s( 0.02%)p99.99( 99.54%)d24.21( 0.44%) -0.0000 0.0134 -0.0001 -0.0001 -0.0000 -0.1124 0.0016 0.0001 0.0002 0.1529 -0.0022 0.0013 -0.0004 0.9794 -0.0130 0.0047 -0.0024 0.0094 -0.0000 0.0157 -0.0006 -0.0596 -0.0007 0.0073 0.0001 0.0209 0.0000 8. (1.98883) BD ( 1) N 3 - C 4 ( 61.26%) 0.7827* N 3 s( 38.79%)p 1.57( 61.06%)d 0.00( 0.14%) -0.0000 0.6227 0.0148 -0.0018 0.0003 0.6536 -0.0078 -0.0070 0.0030 0.4273 -0.0005 -0.0013 0.0025 -0.0263 -0.0004 -0.0005 0.0000 0.0255 0.0042 -0.0019 -0.0006 -0.0046 0.0009 0.0129 0.0026 -0.0241 -0.0000 ( 38.74%) 0.6224* C 4 s( 30.72%)p 2.25( 69.20%)d 0.00( 0.09%) -0.0001 0.5534 -0.0304 0.0017 0.0004 -0.7225 0.0319 0.0052 -0.0011 -0.4086 0.0201 0.0048 -0.0015 0.0393 -0.0024 -0.0001 0.0003 0.0174 -0.0121 -0.0017 0.0016 -0.0022 -0.0018 0.0125 -0.0058 -0.0147 0.0030 9. (1.90677) BD ( 2) N 3 - C 4 ( 73.79%) 0.8590* N 3 s( 0.01%)p99.99( 99.96%)d 2.41( 0.03%) -0.0000 0.0106 0.0017 0.0014 0.0001 -0.1034 -0.0000 0.0003 0.0000 0.2025 -0.0036 -0.0007 0.0004 0.9735 -0.0067 0.0151 0.0002 0.0016 0.0007 0.0132 0.0024 0.0091 0.0009 -0.0021 -0.0009 -0.0028 0.0001 ( 26.21%) 0.5119* C 4 s( 0.01%)p99.99( 99.86%)d 9.03( 0.13%) -0.0002 -0.0115 -0.0032 -0.0005 -0.0008 -0.0868 -0.0038 -0.0062 -0.0011 0.2310 -0.0003 0.0017 0.0014 0.9679 -0.0104 0.0231 0.0061 -0.0013 0.0045 -0.0256 0.0139 -0.0174 0.0048 0.0089 0.0012 0.0045 0.0004 10. (1.97998) BD ( 1) N 3 - H 18 ( 73.20%) 0.8556* N 3 s( 27.42%)p 2.64( 72.46%)d 0.00( 0.12%) 0.0003 -0.5236 0.0068 -0.0022 0.0005 -0.0521 -0.0104 0.0029 0.0002 0.8318 -0.0029 -0.0018 -0.0016 -0.1729 -0.0021 -0.0017 0.0004 0.0111 0.0003 -0.0042 0.0011 0.0098 0.0005 0.0200 0.0056 0.0220 -0.0025 ( 26.80%) 0.5177* H 18 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0106 -0.0000 0.0061 -0.0238 0.0020 11. (1.97446) BD ( 1) C 4 - C 5 ( 51.89%) 0.7204* C 4 s( 37.98%)p 1.63( 61.98%)d 0.00( 0.04%) 0.0000 0.6162 0.0071 -0.0006 0.0004 0.0292 0.0174 -0.0006 0.0001 0.7672 0.0072 -0.0068 0.0000 -0.1731 0.0014 0.0019 -0.0003 -0.0027 -0.0017 0.0024 0.0035 -0.0071 0.0006 -0.0131 0.0089 -0.0088 -0.0043 ( 48.11%) 0.6936* C 5 s( 32.42%)p 2.08( 67.43%)d 0.00( 0.15%) 0.0001 0.5693 -0.0095 -0.0007 0.0010 -0.0763 0.0258 -0.0002 0.0021 -0.7923 0.0068 0.0098 0.0003 0.1998 0.0010 -0.0024 0.0004 -0.0013 0.0010 0.0031 -0.0019 -0.0174 -0.0010 -0.0219 -0.0102 -0.0240 0.0027 12. (1.96571) BD ( 1) C 4 - C 9 ( 49.34%) 0.7025* C 4 s( 31.12%)p 2.21( 68.82%)d 0.00( 0.06%) -0.0000 0.5577 0.0127 -0.0014 -0.0009 0.6836 0.0311 -0.0074 -0.0032 -0.4360 -0.0074 0.0029 0.0017 0.1723 0.0009 -0.0025 0.0005 -0.0146 0.0052 0.0066 0.0003 -0.0061 -0.0041 0.0034 -0.0049 -0.0135 -0.0094 ( 50.66%) 0.7117* C 9 s( 29.35%)p 2.40( 70.54%)d 0.00( 0.11%) 0.0001 0.5417 0.0086 -0.0024 0.0003 -0.7042 0.0024 0.0059 0.0027 0.3785 0.0036 -0.0022 -0.0008 -0.2571 -0.0033 0.0041 -0.0019 -0.0173 -0.0052 0.0138 0.0004 -0.0095 -0.0002 0.0156 0.0020 -0.0139 0.0023 13. (1.98071) BD ( 1) C 5 - C 6 ( 50.86%) 0.7131* C 5 s( 36.38%)p 1.75( 63.51%)d 0.00( 0.10%) -0.0000 0.6028 -0.0223 0.0013 -0.0004 0.7093 0.0017 -0.0103 0.0010 0.3602 -0.0417 0.0004 -0.0003 -0.0191 0.0109 -0.0009 0.0001 0.0099 0.0088 0.0025 -0.0017 -0.0046 0.0026 0.0174 0.0065 -0.0221 0.0003 ( 49.14%) 0.7010* C 6 s( 36.77%)p 1.72( 63.12%)d 0.00( 0.11%) 0.0000 0.6063 -0.0097 0.0007 0.0012 -0.7068 0.0309 -0.0082 -0.0000 -0.3585 -0.0251 -0.0083 -0.0015 0.0358 0.0089 0.0014 0.0003 0.0199 0.0078 -0.0009 -0.0017 -0.0065 0.0030 0.0073 0.0068 -0.0223 0.0011 14. (1.63919) BD ( 2) C 5 - C 6 ( 58.32%) 0.7637* C 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 -0.0014 0.0007 -0.0002 0.0000 -0.1005 0.0001 -0.0005 -0.0005 0.2513 0.0030 0.0036 0.0006 0.9620 0.0093 0.0125 0.0046 0.0075 -0.0003 0.0248 0.0007 -0.0129 0.0044 0.0020 -0.0014 0.0105 -0.0021 ( 41.68%) 0.6456* C 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 -0.0021 0.0006 0.0000 -0.0001 -0.0816 -0.0011 0.0013 -0.0002 0.2533 0.0015 -0.0034 0.0010 0.9633 0.0090 -0.0122 0.0050 -0.0016 -0.0020 -0.0156 -0.0062 -0.0231 0.0015 0.0074 0.0004 0.0091 -0.0020 15. (1.97117) BD ( 1) C 5 - H 17 ( 64.22%) 0.8014* C 5 s( 31.10%)p 2.21( 68.85%)d 0.00( 0.05%) 0.0004 -0.5571 -0.0247 0.0006 0.0004 0.6916 0.0138 -0.0013 -0.0039 -0.4208 -0.0005 -0.0044 0.0006 0.1814 0.0024 0.0014 -0.0004 0.0107 0.0080 -0.0064 -0.0023 0.0050 -0.0000 -0.0070 -0.0043 0.0120 0.0006 ( 35.78%) 0.5981* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0025 -0.0006 -0.0185 0.0090 -0.0039 16. (1.98055) BD ( 1) C 6 - C 7 ( 50.01%) 0.7072* C 6 s( 34.59%)p 1.89( 65.31%)d 0.00( 0.10%) 0.0000 0.5881 -0.0089 -0.0023 -0.0009 0.6999 -0.0312 0.0069 -0.0038 -0.3694 -0.0280 -0.0080 0.0004 0.1577 0.0047 0.0026 -0.0004 -0.0168 -0.0075 0.0076 0.0021 -0.0100 0.0021 0.0047 0.0058 -0.0204 0.0025 ( 49.99%) 0.7070* C 7 s( 32.92%)p 2.03( 66.96%)d 0.00( 0.12%) 0.0001 0.5737 -0.0097 -0.0019 0.0002 -0.6934 -0.0101 -0.0113 0.0024 0.4075 -0.0426 0.0023 -0.0024 -0.1433 0.0099 -0.0017 0.0006 -0.0118 -0.0087 0.0074 0.0018 -0.0074 0.0019 0.0165 0.0032 -0.0239 0.0046 17. (1.97822) BD ( 1) C 6 - H 16 ( 61.98%) 0.7873* C 6 s( 28.50%)p 2.51( 71.44%)d 0.00( 0.06%) -0.0004 0.5337 0.0152 0.0012 -0.0004 0.0315 0.0004 -0.0007 0.0004 0.8175 0.0194 -0.0055 0.0005 -0.2112 -0.0050 0.0014 -0.0002 -0.0006 0.0009 -0.0003 -0.0006 -0.0088 -0.0035 -0.0190 -0.0088 -0.0060 -0.0027 ( 38.02%) 0.6166* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0005 0.0005 -0.0195 0.0052 18. (1.98167) BD ( 1) C 7 - C 8 ( 49.97%) 0.7069* C 7 s( 37.03%)p 1.70( 62.85%)d 0.00( 0.12%) 0.0001 0.6083 -0.0166 0.0016 0.0003 0.0127 -0.0389 -0.0036 -0.0006 -0.7692 0.0176 -0.0102 -0.0012 0.1861 -0.0071 0.0027 0.0005 0.0064 -0.0007 -0.0001 -0.0007 -0.0142 -0.0011 -0.0184 -0.0108 -0.0219 0.0029 ( 50.03%) 0.7073* C 8 s( 38.82%)p 1.57( 61.08%)d 0.00( 0.11%) 0.0000 0.6227 -0.0200 0.0012 0.0009 0.0122 -0.0399 -0.0054 -0.0010 0.7593 -0.0193 0.0094 0.0022 -0.1787 0.0047 -0.0020 -0.0016 -0.0061 0.0004 0.0004 0.0001 -0.0130 -0.0027 -0.0188 -0.0105 -0.0203 0.0015 19. (1.79282) BD ( 2) C 7 - C 8 ( 52.37%) 0.7236* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0001 0.0033 0.0021 0.0001 0.0004 -0.0589 -0.0022 -0.0002 -0.0007 0.2361 0.0022 -0.0016 0.0010 0.9694 0.0133 -0.0114 0.0055 -0.0017 0.0001 -0.0160 0.0031 -0.0188 -0.0036 0.0053 0.0008 0.0069 0.0015 ( 47.63%) 0.6902* C 8 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) -0.0002 -0.0082 0.0025 0.0030 0.0005 -0.0449 0.0022 0.0002 -0.0003 0.2359 0.0021 -0.0013 -0.0004 0.9701 0.0123 -0.0100 0.0043 -0.0055 0.0005 -0.0152 0.0053 0.0209 0.0068 -0.0033 -0.0020 -0.0063 -0.0042 20. (1.97567) BD ( 1) C 7 - H 15 ( 62.55%) 0.7909* C 7 s( 29.94%)p 2.34( 70.02%)d 0.00( 0.04%) -0.0004 0.5468 0.0209 0.0002 -0.0005 0.7159 0.0160 -0.0044 -0.0013 0.4282 0.0107 -0.0030 -0.0009 -0.0626 -0.0015 0.0005 0.0001 0.0139 0.0079 -0.0021 -0.0013 -0.0009 0.0004 0.0076 0.0046 -0.0085 -0.0032 ( 37.45%) 0.6120* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0011 -0.0183 -0.0096 0.0014 21. (1.97669) BD ( 1) C 8 - C 9 ( 46.59%) 0.6825* C 8 s( 30.84%)p 2.24( 69.02%)d 0.00( 0.14%) 0.0001 0.5553 -0.0028 -0.0038 0.0000 -0.7082 -0.0100 -0.0119 0.0020 -0.4263 0.0260 -0.0045 0.0032 0.0758 -0.0133 0.0005 0.0008 0.0139 0.0082 -0.0007 -0.0021 -0.0050 0.0025 0.0174 0.0028 -0.0283 0.0043 ( 53.41%) 0.7308* C 9 s( 31.85%)p 2.14( 68.08%)d 0.00( 0.07%) 0.0000 0.5641 0.0166 -0.0034 0.0000 0.7040 -0.0132 -0.0048 -0.0018 0.4059 0.0143 -0.0038 -0.0008 -0.1412 -0.0109 0.0030 -0.0018 0.0155 0.0052 -0.0055 -0.0016 -0.0088 0.0018 0.0109 0.0032 -0.0133 0.0016 22. (1.97354) BD ( 1) C 8 - H 14 ( 62.65%) 0.7915* C 8 s( 30.18%)p 2.31( 69.77%)d 0.00( 0.05%) -0.0003 0.5491 0.0184 0.0020 -0.0007 0.7029 0.0052 -0.0062 -0.0007 -0.4283 -0.0135 0.0010 0.0018 0.1412 0.0072 -0.0022 0.0007 -0.0129 -0.0094 0.0062 0.0022 -0.0056 0.0013 0.0065 0.0047 -0.0092 -0.0027 ( 37.35%) 0.6111* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0005 -0.0190 0.0100 -0.0030 23. (1.91469) BD ( 1) C 9 - H 10 ( 64.21%) 0.8013* C 9 s( 20.74%)p 3.82( 79.15%)d 0.01( 0.11%) -0.0002 0.4549 -0.0214 0.0041 -0.0007 -0.0744 -0.0082 0.0000 0.0006 -0.2014 -0.0054 -0.0012 0.0003 0.8633 0.0034 0.0038 0.0047 -0.0010 0.0019 -0.0077 0.0007 -0.0129 -0.0013 0.0003 -0.0002 0.0287 0.0033 ( 35.79%) 0.5982* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 -0.0001 0.0011 0.0023 -0.0193 24. (1.97342) BD ( 1) C 9 - N 11 ( 37.89%) 0.6156* C 9 s( 18.10%)p 4.52( 81.74%)d 0.01( 0.17%) -0.0001 0.4254 0.0032 0.0049 0.0004 0.0424 -0.0031 0.0026 0.0016 -0.8058 0.0097 -0.0051 0.0030 -0.4076 0.0021 -0.0000 -0.0013 -0.0025 0.0004 0.0020 -0.0023 0.0295 0.0015 -0.0247 -0.0067 -0.0103 0.0020 ( 62.11%) 0.7881* N 11 s( 32.21%)p 2.10( 67.74%)d 0.00( 0.05%) 0.0002 0.5653 0.0501 0.0000 0.0002 -0.0431 -0.0050 0.0026 0.0000 0.7526 0.0288 -0.0207 -0.0005 0.3283 0.0083 -0.0062 0.0003 -0.0065 0.0004 0.0069 -0.0007 0.0100 0.0014 -0.0174 -0.0006 -0.0004 -0.0002 25. (1.99552) BD ( 1) N 11 - O 12 ( 48.70%) 0.6978* N 11 s( 33.05%)p 2.02( 66.85%)d 0.00( 0.10%) 0.0000 0.5738 -0.0346 -0.0011 -0.0005 0.6099 -0.0403 -0.0047 -0.0013 -0.1713 0.0279 -0.0034 0.0006 -0.5135 0.0334 -0.0002 0.0004 -0.0122 -0.0024 -0.0229 -0.0073 0.0069 0.0015 0.0143 0.0052 0.0038 -0.0010 ( 51.30%) 0.7163* O 12 s( 25.55%)p 2.90( 73.99%)d 0.02( 0.46%) 0.0000 0.5048 -0.0257 0.0052 -0.0001 -0.7461 0.0266 0.0059 -0.0006 0.2137 -0.0013 -0.0018 -0.0003 0.3695 -0.0136 -0.0051 0.0005 -0.0236 -0.0014 -0.0476 -0.0034 0.0127 0.0007 0.0385 0.0028 -0.0093 -0.0004 26. (1.98529) BD ( 2) N 11 - O 12 ( 42.37%) 0.6509* N 11 s( 1.51%)p65.04( 98.27%)d 0.15( 0.22%) -0.0001 0.1228 -0.0059 -0.0002 0.0000 0.4332 0.0159 0.0103 0.0022 -0.4118 -0.0018 -0.0082 -0.0010 0.7899 0.0298 0.0123 0.0040 -0.0129 0.0000 0.0193 -0.0016 0.0050 -0.0025 0.0184 -0.0006 -0.0364 0.0002 ( 57.63%) 0.7592* O 12 s( 0.22%)p99.99( 99.43%)d 1.65( 0.35%) -0.0000 0.0463 -0.0024 0.0005 -0.0000 0.3742 -0.0029 0.0041 -0.0011 -0.3095 0.0032 -0.0035 0.0007 0.8708 -0.0119 0.0075 -0.0012 0.0213 -0.0001 -0.0287 -0.0013 0.0052 -0.0005 -0.0111 -0.0005 0.0460 0.0003 27. (1.98927) BD ( 1) N 11 - O 13 ( 47.99%) 0.6927* N 11 s( 33.14%)p 2.01( 66.74%)d 0.00( 0.12%) 0.0001 0.5751 -0.0259 0.0003 -0.0003 -0.6591 0.0303 0.0071 0.0012 -0.4786 0.0501 -0.0016 0.0021 0.0209 -0.0014 -0.0065 -0.0003 0.0222 0.0081 0.0036 -0.0013 0.0004 -0.0026 0.0116 0.0019 -0.0216 -0.0030 ( 52.01%) 0.7212* O 13 s( 22.61%)p 3.40( 76.97%)d 0.02( 0.42%) 0.0000 0.4750 -0.0202 0.0065 -0.0001 0.5186 -0.0247 -0.0039 0.0015 0.6008 -0.0147 -0.0033 0.0006 -0.3726 0.0101 -0.0032 -0.0000 0.0497 0.0044 -0.0216 -0.0014 -0.0221 -0.0009 0.0016 0.0012 -0.0273 -0.0015 28. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 29. (1.99943) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -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. (1.99919) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 31. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -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 32. (1.99902) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 33. (1.99918) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 34. (1.99908) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 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 35. (1.99909) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 36. (1.99893) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0001 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 37. (1.99955) CR ( 1) N 11 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 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 38. (1.99977) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 39. (1.99977) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 40. (1.99972) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.97755) LP ( 1) O 12 s( 74.24%)p 0.35( 25.73%)d 0.00( 0.04%) -0.0004 0.8616 0.0087 -0.0011 0.0000 0.4254 -0.0045 -0.0008 0.0014 -0.0910 0.0016 -0.0018 -0.0005 -0.2608 0.0034 -0.0002 -0.0010 0.0051 -0.0000 0.0155 0.0006 -0.0047 -0.0002 -0.0098 -0.0004 0.0029 0.0003 42. (1.86766) LP ( 2) O 12 s( 0.03%)p99.99( 99.73%)d 7.52( 0.23%) 0.0001 0.0169 0.0053 0.0003 0.0000 -0.3420 -0.0078 0.0016 0.0016 -0.9205 -0.0134 0.0007 0.0002 -0.1811 -0.0007 -0.0001 -0.0008 0.0301 -0.0014 -0.0042 0.0011 -0.0255 0.0009 0.0270 -0.0021 -0.0061 0.0004 43. (1.97326) LP ( 1) O 13 s( 75.17%)p 0.33( 24.79%)d 0.00( 0.04%) -0.0003 0.8670 0.0072 -0.0014 0.0000 -0.3609 0.0041 0.0026 -0.0012 -0.3389 0.0059 -0.0038 -0.0015 0.0527 -0.0009 -0.0006 0.0002 -0.0165 -0.0004 0.0024 0.0007 0.0016 -0.0001 0.0021 -0.0007 0.0081 0.0006 44. (1.87337) LP ( 2) O 13 s( 0.26%)p99.99( 99.52%)d 0.82( 0.21%) -0.0001 0.0507 -0.0024 -0.0055 -0.0002 -0.4486 -0.0091 0.0061 0.0010 0.6940 0.0089 -0.0028 -0.0002 0.5587 0.0102 0.0031 -0.0003 0.0031 0.0010 0.0199 -0.0010 0.0159 -0.0013 -0.0372 0.0022 -0.0094 0.0003 45. (1.43737) LP ( 3) O 13 s( 1.97%)p49.69( 97.73%)d 0.16( 0.31%) -0.0000 0.1400 -0.0066 0.0035 -0.0001 0.6283 -0.0060 -0.0049 -0.0009 -0.1974 -0.0029 -0.0011 0.0005 0.7371 0.0047 0.0099 -0.0012 0.0225 -0.0003 0.0221 -0.0006 0.0292 -0.0013 0.0320 -0.0001 -0.0140 -0.0011 46. (1.97624) LP ( 1) O 19 s( 56.99%)p 0.75( 42.89%)d 0.00( 0.12%) -0.0005 0.7549 0.0066 0.0018 0.0001 -0.1128 0.0001 -0.0045 -0.0008 0.6334 -0.0007 0.0006 0.0046 -0.1221 0.0002 -0.0002 -0.0009 0.0131 -0.0004 -0.0030 -0.0000 0.0110 0.0001 0.0251 0.0003 0.0168 0.0004 47. (1.84630) LP ( 2) O 19 s( 0.02%)p99.99( 99.65%)d21.11( 0.34%) 0.0000 0.0116 0.0006 0.0051 0.0000 -0.9740 -0.0132 0.0061 0.0006 -0.2028 -0.0063 0.0018 -0.0007 -0.0803 -0.0005 -0.0004 0.0003 0.0500 -0.0022 -0.0120 0.0006 0.0024 -0.0002 -0.0266 0.0013 0.0022 -0.0005 48. (0.00175) RY*( 1) C 1 s( 2.36%)p40.51( 95.46%)d 0.93( 2.19%) -0.0000 0.0043 -0.0771 0.1325 0.0069 0.0171 -0.6037 0.0145 0.0354 -0.0084 0.7367 0.0833 -0.0532 0.0035 -0.1885 -0.0109 0.0141 0.0283 -0.0723 -0.0009 0.0337 0.0179 -0.0075 0.0304 0.1066 0.0124 -0.0434 49. (0.00081) RY*( 2) C 1 s( 23.33%)p 1.74( 40.64%)d 1.54( 36.04%) 0.0000 0.0103 0.4095 0.2559 0.0049 -0.0072 -0.4837 0.0443 0.0968 -0.0114 -0.3997 0.0229 0.0123 0.0015 0.0161 0.0074 0.0125 -0.1391 0.0597 -0.0462 0.0203 -0.0985 0.0399 -0.5265 0.2151 0.0095 -0.0027 50. (0.00034) RY*( 3) C 1 s( 2.68%)p14.86( 39.84%)d21.44( 57.48%) 0.0000 0.0056 0.1607 0.0272 -0.0148 -0.0227 -0.4209 0.2479 -0.1169 -0.0320 -0.3185 -0.1894 0.0234 0.0012 0.0387 0.0694 -0.0177 0.4760 -0.1589 0.0220 -0.0261 0.1138 -0.0731 0.4902 -0.2342 -0.0915 0.0011 51. (0.00029) RY*( 4) C 1 s( 0.43%)p99.99( 69.32%)d70.66( 30.25%) -0.0000 -0.0001 -0.0037 0.0653 0.0007 -0.0029 0.1079 0.0410 0.0063 0.0036 -0.1210 0.0138 -0.0344 0.0191 -0.7534 0.2599 -0.1681 -0.0122 -0.0169 0.0574 0.2299 0.4078 0.2373 -0.0781 -0.0628 -0.1123 -0.0257 52. (0.00023) RY*( 5) C 1 s( 9.41%)p 2.68( 25.17%)d 6.96( 65.43%) -0.0000 -0.0035 0.0033 0.3066 -0.0043 0.0052 0.1844 0.2422 -0.1281 0.0018 0.1242 -0.2008 -0.0713 -0.0263 0.0732 0.2422 -0.1304 0.1405 -0.1595 0.6349 -0.3569 -0.0834 0.0865 -0.1785 0.1099 0.1219 -0.0734 53. (0.00019) RY*( 6) C 1 s( 20.89%)p 2.18( 45.62%)d 1.60( 33.49%) -0.0000 -0.0047 0.0162 0.4566 -0.0113 0.0002 0.2617 0.4053 -0.1563 0.0109 0.1445 -0.3885 -0.0900 0.0117 0.0064 -0.0885 0.1046 -0.0015 -0.1002 -0.4732 0.2609 -0.0896 -0.0518 -0.0424 0.0840 -0.0845 0.0784 54. (0.00010) RY*( 7) C 1 s( 8.05%)p 7.90( 63.58%)d 3.52( 28.37%) 0.0000 -0.0042 -0.1503 0.2330 -0.0603 -0.0183 0.0399 -0.3931 -0.4460 -0.0084 -0.0958 0.3378 -0.3796 -0.0001 0.0380 -0.1069 -0.0026 0.4594 -0.0895 -0.1113 0.0525 0.0622 -0.0156 -0.1661 0.1041 0.0523 -0.0648 55. (0.00004) RY*( 8) C 1 s( 15.72%)p 2.61( 41.00%)d 2.75( 43.28%) 56. (0.00003) RY*( 9) C 1 s( 16.47%)p 2.72( 44.82%)d 2.35( 38.71%) 57. (0.00001) RY*(10) C 1 s( 56.08%)p 0.36( 20.29%)d 0.42( 23.63%) 58. (0.00001) RY*(11) C 1 s( 0.14%)p99.99( 86.55%)d95.71( 13.31%) 59. (0.00000) RY*(12) C 1 s( 0.03%)p99.99( 98.42%)d49.82( 1.55%) 60. (0.00001) RY*(13) C 1 s( 43.90%)p 0.86( 37.91%)d 0.41( 18.19%) 61. (0.00000) RY*(14) C 1 s( 0.42%)p 9.33( 3.90%)d99.99( 95.68%) 62. (0.00000) RY*(15) C 1 s( 0.08%)p99.99( 99.11%)d10.55( 0.81%) 63. (0.00000) RY*(16) C 1 s( 0.04%)p99.99( 7.53%)d99.99( 92.43%) 64. (0.00000) RY*(17) C 1 s( 0.70%)p52.38( 36.43%)d90.38( 62.87%) 65. (0.00000) RY*(18) C 1 s( 0.15%)p99.99( 18.27%)d99.99( 81.58%) 66. (0.00000) RY*(19) C 1 s( 98.66%)p 0.01( 1.15%)d 0.00( 0.18%) 67. (0.00000) RY*(20) C 1 s( 0.33%)p29.79( 9.95%)d99.99( 89.72%) 68. (0.00001) RY*(21) C 1 s( 0.15%)p42.45( 6.31%)d99.99( 93.54%) 69. (0.00000) RY*(22) C 1 s( 0.04%)p99.99( 9.23%)d99.99( 90.74%) 70. (0.01704) RY*( 1) C 2 s( 14.05%)p 6.11( 85.86%)d 0.01( 0.09%) 0.0000 0.0378 0.3725 -0.0033 -0.0176 -0.0326 -0.0658 -0.0087 0.0002 0.0507 0.9069 -0.0003 -0.0227 -0.0112 -0.1659 -0.0006 0.0031 -0.0150 -0.0091 0.0044 0.0027 -0.0065 -0.0066 -0.0092 -0.0163 -0.0058 -0.0087 71. (0.00538) RY*( 2) C 2 s( 3.27%)p22.72( 74.31%)d 6.85( 22.42%) -0.0000 -0.0050 0.1299 -0.1254 0.0087 0.0291 0.8399 0.0978 0.0242 -0.0143 0.0326 -0.1137 -0.0157 0.0069 0.1047 0.0336 0.0018 0.3768 -0.0497 -0.0927 0.0232 0.0002 -0.0185 -0.2565 0.0303 0.0153 -0.0572 72. (0.00225) RY*( 3) C 2 s( 12.24%)p 2.89( 35.43%)d 4.27( 52.32%) -0.0000 0.0021 0.3390 -0.0864 -0.0057 0.0277 -0.4617 0.2835 -0.0072 0.0212 -0.1630 0.1516 -0.0956 -0.0030 0.0093 -0.0081 0.0257 0.6602 -0.0125 -0.1472 0.0317 0.0632 -0.0307 -0.2131 0.0193 -0.0426 -0.1095 73. (0.00162) RY*( 4) C 2 s( 0.09%)p99.99( 28.97%)d99.99( 70.94%) 0.0000 -0.0002 0.0012 0.0288 0.0066 -0.0048 0.0168 -0.0116 0.0133 0.0072 -0.0702 0.0296 -0.0291 0.0372 -0.3867 0.3397 -0.1269 0.1830 0.0413 0.2805 0.0619 -0.6843 -0.1565 0.0831 0.0294 0.2911 0.0798 74. (0.00103) RY*( 5) C 2 s( 17.04%)p 2.65( 45.17%)d 2.22( 37.79%) -0.0000 -0.0005 0.4078 -0.0497 0.0405 -0.0035 0.2090 -0.1859 -0.0197 0.0334 -0.1459 0.5563 -0.1616 -0.0056 0.0523 -0.1078 0.0260 0.0147 -0.0319 0.0903 0.0211 0.0761 -0.0359 0.5960 -0.0604 -0.0054 -0.0466 75. (0.00063) RY*( 6) C 2 s( 0.33%)p37.69( 12.60%)d99.99( 87.06%) -0.0000 -0.0001 0.0388 0.0428 0.0023 0.0026 -0.0369 0.0343 -0.0223 -0.0029 0.0380 -0.0164 0.0276 -0.0197 0.3132 0.0621 0.1348 0.0806 0.0443 0.8305 0.2594 0.2333 0.0851 -0.1472 -0.0364 0.1291 0.0624 76. (0.00052) RY*( 7) C 2 s( 31.58%)p 0.69( 21.84%)d 1.48( 46.58%) -0.0000 -0.0085 0.5613 -0.0200 0.0159 0.0094 0.0304 0.3344 -0.2191 0.0009 -0.2236 0.0409 0.0236 0.0033 0.0581 0.0102 -0.0419 -0.5514 0.0019 -0.0248 -0.0405 -0.1530 0.0282 -0.3358 0.0439 0.1135 0.0879 77. (0.00024) RY*( 8) C 2 s( 26.14%)p 2.63( 68.79%)d 0.19( 5.07%) -0.0000 -0.0043 0.4633 0.1392 -0.1655 0.0045 -0.0796 -0.5389 0.1934 0.0099 -0.1744 -0.5104 0.2060 0.0019 0.1207 -0.0730 -0.0203 0.1005 -0.0032 -0.0035 -0.0270 -0.1037 0.0223 0.0625 0.0319 -0.1075 0.1102 78. (0.00016) RY*( 9) C 2 s( 1.38%)p49.20( 67.83%)d22.34( 30.79%) -0.0000 -0.0022 0.1113 -0.0370 -0.0038 0.0032 0.0517 -0.1997 -0.0050 -0.0012 -0.1446 0.0496 0.0266 -0.0123 -0.5538 0.5520 0.0043 -0.0654 -0.0028 0.0130 0.0718 0.4802 0.1292 -0.1480 -0.0467 -0.1641 0.0078 79. (0.00006) RY*(10) C 2 s( 12.56%)p 3.16( 39.74%)d 3.80( 47.70%) 80. (0.00005) RY*(11) C 2 s( 69.63%)p 0.26( 17.84%)d 0.18( 12.53%) 81. (0.00004) RY*(12) C 2 s( 16.80%)p 1.81( 30.40%)d 3.14( 52.80%) 82. (0.00001) RY*(13) C 2 s( 5.13%)p16.99( 87.21%)d 1.49( 7.66%) 83. (0.00001) RY*(14) C 2 s( 0.35%)p 0.69( 0.24%)d99.99( 99.41%) 84. (0.00001) RY*(15) C 2 s( 7.95%)p10.84( 86.19%)d 0.74( 5.86%) 85. (0.00000) RY*(16) C 2 s( 0.56%)p 4.76( 2.65%)d99.99( 96.80%) 86. (0.00000) RY*(17) C 2 s( 0.31%)p99.99( 96.02%)d12.02( 3.68%) 87. (0.00000) RY*(18) C 2 s( 0.95%)p 1.10( 1.04%)d99.99( 98.01%) 88. (0.00001) RY*(19) C 2 s( 3.35%)p25.84( 86.44%)d 3.05( 10.21%) 89. (0.00000) RY*(20) C 2 s( 1.44%)p 4.12( 5.93%)d64.33( 92.63%) 90. (0.00000) RY*(21) C 2 s( 61.92%)p 0.05( 3.03%)d 0.57( 35.05%) 91. (0.00001) RY*(22) C 2 s( 12.89%)p 0.23( 2.92%)d 6.53( 84.19%) 92. (0.00512) RY*( 1) N 3 s( 5.51%)p16.22( 89.30%)d 0.94( 5.19%) -0.0000 -0.0135 0.2330 -0.0237 -0.0032 0.0058 -0.0767 0.0158 0.0152 -0.0062 0.9145 0.0091 0.0177 0.0035 -0.2230 0.0136 -0.0003 0.0318 -0.0090 -0.0036 0.0238 -0.0372 0.0476 -0.0113 0.1929 -0.0952 0.0142 93. (0.00343) RY*( 2) N 3 s( 0.67%)p99.99( 89.91%)d14.12( 9.42%) 0.0000 -0.0017 0.0806 -0.0129 -0.0026 -0.0035 0.2171 -0.0282 -0.0268 0.0051 0.2083 -0.0105 0.0084 0.0075 0.8953 0.0676 0.0245 0.0576 -0.0034 -0.0225 -0.0430 -0.2825 0.0453 0.0548 -0.0030 0.0575 -0.0194 94. (0.00251) RY*( 3) N 3 s( 15.37%)p 5.07( 77.92%)d 0.44( 6.71%) 0.0000 -0.0008 0.3883 0.0535 -0.0065 -0.0024 0.8570 -0.0628 -0.0359 0.0124 -0.0772 -0.0067 0.0114 -0.0068 -0.1798 0.0135 -0.0263 -0.1105 0.0815 0.0328 0.0056 0.0695 -0.0205 -0.1785 0.0289 -0.0924 -0.0262 95. (0.00075) RY*( 4) N 3 s( 15.83%)p 0.93( 14.77%)d 4.38( 69.40%) 0.0000 0.0087 0.3931 0.0583 0.0166 0.0058 -0.3203 0.0348 0.0858 0.0137 -0.1201 0.0790 0.0152 0.0010 0.1059 -0.0630 0.0166 -0.4876 -0.0682 -0.1361 0.0558 -0.0926 -0.0157 -0.5901 0.1960 0.1696 -0.0755 96. (0.00054) RY*( 5) N 3 s( 46.18%)p 0.45( 20.87%)d 0.71( 32.95%) 0.0000 -0.0036 0.6775 0.0523 -0.0086 -0.0240 -0.2277 -0.3161 0.0236 -0.0243 -0.1911 -0.1311 0.0191 0.0027 0.0162 0.0296 -0.0008 0.3203 -0.1394 -0.2420 0.0301 0.0960 -0.0516 0.3588 -0.0061 -0.0824 -0.0221 97. (0.00037) RY*( 6) N 3 s( 2.56%)p13.06( 33.39%)d25.06( 64.05%) -0.0000 -0.0011 0.1257 0.0987 0.0022 0.0235 -0.0351 0.2058 0.0945 -0.0094 0.0113 -0.4704 0.0439 -0.0022 0.0012 0.2393 -0.0132 -0.5470 0.1161 0.2859 0.0293 0.0522 0.0317 0.4611 -0.0206 0.1587 -0.0569 98. (0.00032) RY*( 7) N 3 s( 6.76%)p 1.67( 11.31%)d12.12( 81.93%) 0.0000 0.0009 0.2476 0.0786 0.0111 -0.0039 -0.0702 0.2220 -0.0326 -0.0068 -0.0718 0.0342 0.0556 -0.0057 -0.0307 -0.2144 0.0383 0.3658 -0.0381 0.7072 0.2772 -0.1889 0.1066 -0.1122 -0.0695 0.2061 -0.0106 99. (0.00025) RY*( 8) N 3 s( 3.30%)p20.85( 68.91%)d 8.41( 27.78%) 0.0000 0.0099 -0.0284 0.1785 0.0173 -0.0004 0.0430 0.0711 0.1040 -0.0020 0.1026 -0.1901 0.0933 0.0112 0.1486 -0.7613 0.1191 -0.0022 0.1301 -0.0786 -0.1171 0.4129 -0.2113 0.0504 0.0285 0.1499 -0.0041 100. (0.00019) RY*( 9) N 3 s( 9.18%)p 6.90( 63.28%)d 3.00( 27.54%) -0.0000 -0.0119 -0.1966 0.2278 -0.0334 -0.0022 -0.0288 -0.4634 -0.2161 0.0107 0.0029 -0.5833 -0.0527 -0.0006 -0.0244 -0.1617 0.0263 -0.0489 -0.0892 0.0794 0.2074 -0.2562 0.0726 -0.2081 0.0548 -0.3021 0.0853 101. (0.00012) RY*(10) N 3 s( 1.16%)p23.52( 27.38%)d61.39( 71.45%) -0.0000 -0.0278 0.0943 0.0348 -0.0277 0.0066 -0.0590 0.1075 0.0768 0.0002 -0.0944 0.3638 -0.1034 0.0043 0.0544 -0.3075 0.0582 -0.2982 -0.0648 0.1909 -0.0763 -0.1770 0.0190 0.2637 0.0679 -0.6685 0.1628 102. (0.00010) RY*(11) N 3 s( 2.42%)p 8.08( 19.58%)d32.19( 78.00%) -0.0000 0.0006 -0.0278 0.1519 0.0197 -0.0015 0.0907 0.1465 0.2802 -0.0012 -0.0268 0.0305 0.0945 0.0123 -0.1752 -0.2130 0.0274 0.0052 0.2353 -0.4478 0.3467 -0.5212 0.2394 0.1810 -0.1296 0.1582 0.0200 103. (0.00008) RY*(12) N 3 s( 18.88%)p 2.92( 55.03%)d 1.38( 26.09%) 104. (0.00006) RY*(13) N 3 s( 2.90%)p25.60( 74.18%)d 7.91( 22.92%) 105. (0.00006) RY*(14) N 3 s( 39.51%)p 0.38( 15.00%)d 1.15( 45.49%) 106. (0.00001) RY*(15) N 3 s( 22.63%)p 1.20( 27.15%)d 2.22( 50.22%) 107. (0.00001) RY*(16) N 3 s( 4.02%)p 4.14( 16.65%)d19.72( 79.33%) 108. (0.00000) RY*(17) N 3 s( 0.09%)p99.99( 95.34%)d51.46( 4.57%) 109. (0.00000) RY*(18) N 3 s( 0.04%)p30.11( 1.23%)d99.99( 98.73%) 110. (0.00001) RY*(19) N 3 s( 0.48%)p99.99( 93.28%)d13.13( 6.24%) 111. (0.00001) RY*(20) N 3 s( 1.12%)p 4.06( 4.57%)d83.89( 94.31%) 112. (0.00000) RY*(21) N 3 s( 99.34%)p 0.00( 0.10%)d 0.01( 0.55%) 113. (0.00000) RY*(22) N 3 s( 2.19%)p 0.50( 1.09%)d44.21( 96.72%) 114. (0.00658) RY*( 1) C 4 s( 0.09%)p99.99( 90.47%)d99.99( 9.44%) 0.0000 0.0229 0.0184 -0.0050 -0.0044 0.0145 -0.6905 0.0343 -0.0233 -0.0144 0.6334 -0.0528 0.0061 -0.0008 -0.1463 0.0149 -0.0034 0.0328 -0.1970 -0.0449 0.0903 -0.0317 0.0202 -0.0668 0.1942 -0.0204 -0.0176 115. (0.00459) RY*( 2) C 4 s( 0.21%)p99.99( 90.24%)d45.74( 9.55%) 0.0000 0.0322 0.0134 -0.0287 -0.0070 -0.0122 -0.6469 -0.1441 -0.0151 -0.0052 -0.6670 -0.0107 -0.0148 -0.0034 0.1299 0.0222 0.0127 0.1141 -0.0672 -0.0346 0.0272 -0.0293 -0.1004 0.1165 -0.1030 -0.1443 -0.1418 116. (0.00217) RY*( 3) C 4 s( 0.02%)p99.99( 23.18%)d99.99( 76.80%) 0.0000 -0.0006 0.0127 0.0015 0.0082 -0.0037 -0.0551 0.0675 0.0010 0.0079 0.1070 0.0696 -0.0215 0.0358 0.4300 -0.1417 -0.0321 0.0265 -0.0349 0.4939 -0.0940 0.6162 -0.1192 -0.2373 -0.0781 -0.2384 0.0054 117. (0.00146) RY*( 4) C 4 s( 27.98%)p 1.03( 28.85%)d 1.54( 43.17%) 0.0000 0.0190 0.5085 0.1441 0.0105 -0.0203 -0.0730 0.0753 0.1270 -0.0122 -0.2489 -0.2187 0.0554 0.0116 -0.3831 0.0131 -0.0294 -0.0619 -0.0862 0.2410 -0.2309 0.2258 0.1953 -0.0995 0.2762 0.2889 0.2242 118. (0.00108) RY*( 5) C 4 s( 38.31%)p 0.71( 27.14%)d 0.90( 34.55%) 0.0000 0.0065 0.6183 0.0256 -0.0118 -0.0228 -0.0756 -0.2838 0.1079 -0.0066 0.1546 0.3571 -0.0982 -0.0043 0.0561 -0.0512 0.0780 0.0029 0.3847 -0.1938 -0.0578 -0.0658 -0.0188 -0.2006 -0.3314 -0.0148 -0.0399 119. (0.00081) RY*( 6) C 4 s( 0.73%)p67.30( 48.83%)d69.51( 50.44%) 0.0000 0.0076 0.0817 -0.0005 -0.0229 -0.0047 -0.0244 -0.1599 0.1015 -0.0106 0.0365 -0.2782 0.2357 -0.0042 0.5627 0.0265 -0.0073 0.0454 0.3498 -0.2617 0.0720 0.0776 0.1536 0.1441 0.4834 0.0855 0.1220 120. (0.00055) RY*( 7) C 4 s( 7.97%)p 2.48( 19.79%)d 9.06( 72.24%) 0.0000 0.0147 -0.0507 0.2763 0.0242 0.0048 -0.1167 0.1374 -0.0594 0.0008 0.0074 -0.0885 -0.0723 0.0031 0.3438 -0.1719 -0.0306 -0.2414 -0.2665 -0.2124 -0.0819 -0.0799 -0.0389 -0.0345 -0.3878 0.3664 0.4976 121. (0.00045) RY*( 8) C 4 s( 21.96%)p 0.73( 15.98%)d 2.83( 62.06%) 0.0000 -0.0146 0.4475 -0.1252 0.0586 -0.0147 0.1883 0.0554 -0.0705 -0.0066 -0.0333 0.0400 0.0749 -0.0048 0.2467 0.2109 0.0485 -0.2895 -0.5947 -0.1214 0.2604 -0.0735 -0.0829 -0.0365 0.1421 -0.1630 -0.2007 122. (0.00025) RY*( 9) C 4 s( 9.65%)p 1.90( 18.28%)d 7.47( 72.07%) -0.0000 -0.0040 0.2699 -0.1491 0.0367 0.0043 0.0457 0.2878 0.0494 0.0089 0.1109 -0.0281 -0.0556 0.0110 0.1367 -0.2379 -0.0616 0.3788 -0.0672 0.1104 -0.3652 -0.2463 -0.3989 0.4458 0.0618 0.0531 -0.0454 123. (0.00018) RY*(10) C 4 s( 4.57%)p 4.70( 21.46%)d16.20( 73.97%) 0.0000 -0.0083 -0.1160 0.1783 -0.0189 -0.0062 0.0430 -0.3006 -0.1164 -0.0009 0.0144 -0.1808 -0.2003 0.0054 -0.0105 -0.0942 0.1638 -0.2608 -0.0852 -0.2078 -0.6413 -0.0594 -0.1682 -0.1937 0.2296 -0.2629 -0.1372 124. (0.00016) RY*(11) C 4 s( 4.80%)p 5.24( 25.16%)d14.60( 70.05%) 0.0000 -0.0014 -0.0313 0.2140 -0.0346 -0.0058 -0.0131 0.0889 -0.2204 -0.0092 -0.0917 0.1658 0.2898 0.0074 0.1546 -0.0188 -0.2250 0.1699 0.0518 0.2447 -0.0198 -0.4832 -0.0740 -0.5544 0.2021 0.1261 -0.0742 125. (0.00012) RY*(12) C 4 s( 1.96%)p24.99( 48.98%)d25.03( 49.06%) 0.0000 0.0076 -0.0315 0.1362 0.0029 -0.0068 -0.1397 0.2334 -0.2213 0.0030 0.0139 0.4433 0.0296 -0.0081 0.0896 0.3816 0.1245 -0.4354 0.2275 0.2132 -0.2169 -0.0417 0.0672 0.3630 0.1279 0.0479 0.0119 126. (0.00009) RY*(13) C 4 s( 19.39%)p 1.61( 31.25%)d 2.54( 49.36%) 127. (0.00007) RY*(14) C 4 s( 31.24%)p 0.78( 24.42%)d 1.42( 44.34%) 128. (0.00006) RY*(15) C 4 s( 3.87%)p15.19( 58.84%)d 9.63( 37.28%) 129. (0.00005) RY*(16) C 4 s( 1.70%)p38.24( 64.83%)d19.74( 33.47%) 130. (0.00005) RY*(17) C 4 s( 7.41%)p 9.18( 68.01%)d 3.32( 24.58%) 131. (0.00002) RY*(18) C 4 s( 3.90%)p 6.94( 27.02%)d17.73( 69.08%) 132. (0.00003) RY*(19) C 4 s( 10.78%)p 6.41( 69.12%)d 1.86( 20.10%) 133. (0.00000) RY*(20) C 4 s( 0.22%)p99.99( 91.39%)d38.04( 8.39%) 134. (0.00000) RY*(21) C 4 s( 13.57%)p 0.14( 1.90%)d 6.23( 84.54%) 135. (0.00001) RY*(22) C 4 s( 89.86%)p 0.06( 5.02%)d 0.06( 5.12%) 136. (0.00577) RY*( 1) C 5 s( 0.63%)p99.99( 90.51%)d14.18( 8.86%) -0.0000 0.0155 0.0684 -0.0333 -0.0150 0.0228 -0.8632 -0.0147 -0.0114 -0.0165 0.3483 -0.0491 0.0387 0.0075 -0.1821 0.0141 -0.0156 0.1005 -0.2233 -0.0179 0.0679 -0.0043 0.0181 -0.0326 0.1451 -0.0325 0.0146 137. (0.00304) RY*( 2) C 5 s( 0.09%)p99.99( 97.16%)d30.33( 2.75%) -0.0000 -0.0144 0.0050 0.0258 -0.0030 -0.0232 -0.4334 -0.0061 0.0989 -0.0286 -0.8431 0.1414 0.0647 0.0061 0.1924 -0.0212 -0.0058 -0.0408 0.0657 -0.0054 -0.0169 0.0506 -0.0456 0.0540 -0.0971 0.0556 -0.0337 138. (0.00098) RY*( 3) C 5 s( 22.27%)p 2.84( 63.24%)d 0.65( 14.49%) -0.0000 0.0029 0.4702 0.0367 0.0180 0.0110 0.0048 0.0003 -0.0966 -0.0030 0.1495 0.1127 -0.0446 -0.0033 0.7366 0.1918 0.0800 0.2367 -0.1099 -0.1838 0.0726 0.1585 -0.0194 -0.0775 -0.0003 -0.0745 -0.0274 139. (0.00091) RY*( 4) C 5 s( 45.68%)p 0.79( 36.12%)d 0.40( 18.20%) -0.0000 0.0027 0.6719 0.0676 0.0280 0.0162 0.1501 0.0343 -0.0998 -0.0029 -0.2260 0.0295 -0.0472 0.0058 -0.4971 -0.1464 -0.0668 0.3539 -0.1653 -0.0323 0.0323 -0.0908 -0.0468 -0.0889 0.0221 0.0828 -0.0411 140. (0.00047) RY*( 5) C 5 s( 0.48%)p92.92( 44.72%)d99.99( 54.80%) -0.0000 0.0064 0.0489 -0.0472 0.0124 -0.0017 0.0778 -0.0985 0.1079 -0.0014 -0.1392 -0.4739 0.3854 0.0023 0.0785 0.1204 -0.0814 -0.1240 -0.0026 -0.0843 0.0602 -0.0179 0.0778 -0.4004 0.5659 0.1779 -0.0577 141. (0.00027) RY*( 6) C 5 s( 1.86%)p14.52( 27.07%)d38.13( 71.07%) 0.0000 -0.0003 0.1236 -0.0378 -0.0439 0.0145 -0.0445 0.4038 -0.1369 0.0028 0.0344 -0.0363 0.1126 -0.0165 0.1565 -0.2110 -0.0469 -0.0964 -0.0235 0.6751 -0.0618 -0.0170 0.3577 -0.2686 -0.1657 0.0252 -0.1129 142. (0.00024) RY*( 7) C 5 s( 13.32%)p 1.28( 17.10%)d 5.22( 69.58%) 0.0000 -0.0058 0.3538 0.0398 -0.0800 0.0210 -0.0716 0.1892 -0.1411 0.0083 0.0631 0.1689 0.1661 0.0079 -0.0944 0.1923 -0.0603 -0.6171 0.2913 -0.1936 -0.0592 -0.2414 -0.1319 -0.1039 -0.0750 -0.2259 0.2145 143. (0.00020) RY*( 8) C 5 s( 10.85%)p 3.91( 42.45%)d 4.31( 46.70%) -0.0000 0.0059 0.3175 0.0664 -0.0569 0.0078 -0.0584 -0.6215 0.0122 -0.0183 0.1083 0.0171 -0.0856 -0.0015 0.0274 -0.1190 0.0050 -0.2548 0.3195 0.2547 -0.0296 0.0889 0.1937 0.3085 0.0910 0.2184 -0.1940 144. (0.00010) RY*( 9) C 5 s( 24.18%)p 0.72( 17.37%)d 2.42( 58.45%) 145. (0.00008) RY*(10) C 5 s( 38.14%)p 0.46( 17.37%)d 1.17( 44.49%) 146. (0.00008) RY*(11) C 5 s( 2.55%)p25.38( 64.77%)d12.80( 32.68%) 147. (0.00006) RY*(12) C 5 s( 2.36%)p21.51( 50.84%)d19.80( 46.80%) 148. (0.00004) RY*(13) C 5 s( 8.80%)p 5.42( 47.64%)d 4.95( 43.56%) 149. (0.00002) RY*(14) C 5 s( 9.89%)p 6.91( 68.38%)d 2.20( 21.73%) 150. (0.00002) RY*(15) C 5 s( 29.41%)p 0.11( 3.38%)d 2.28( 67.20%) 151. (0.00001) RY*(16) C 5 s( 0.55%)p24.73( 13.68%)d99.99( 85.77%) 152. (0.00001) RY*(17) C 5 s( 0.31%)p68.81( 21.61%)d99.99( 78.08%) 153. (0.00001) RY*(18) C 5 s( 0.11%)p99.99( 14.31%)d99.99( 85.58%) 154. (0.00001) RY*(19) C 5 s( 13.43%)p 3.12( 41.94%)d 3.32( 44.63%) 155. (0.00000) RY*(20) C 5 s( 72.80%)p 0.27( 19.78%)d 0.10( 7.43%) 156. (0.00000) RY*(21) C 5 s( 1.11%)p88.29( 97.83%)d 0.96( 1.07%) 157. (0.00000) RY*(22) C 5 s( 1.25%)p 2.43( 3.04%)d76.67( 95.71%) 158. (0.00616) RY*( 1) C 6 s( 0.24%)p99.99( 89.83%)d41.63( 9.93%) 0.0000 -0.0195 0.0428 0.0125 0.0035 -0.0006 -0.0020 -0.0089 -0.0148 0.0336 -0.9170 -0.0652 -0.0276 -0.0096 0.2251 0.0147 0.0050 -0.0076 -0.0050 -0.0205 0.0321 0.0241 0.0402 -0.1056 0.2677 0.0969 -0.0576 159. (0.00208) RY*( 2) C 6 s( 0.18%)p99.99( 97.78%)d11.07( 2.04%) 0.0000 -0.0020 -0.0159 0.0216 0.0334 0.0419 0.9528 -0.1296 -0.2165 0.0010 0.0053 -0.0042 -0.0187 0.0041 0.0607 -0.0098 -0.0180 -0.0745 0.1021 0.0452 -0.0226 -0.0118 0.0035 0.0335 -0.0191 -0.0134 -0.0030 160. (0.00074) RY*( 3) C 6 s( 1.35%)p29.97( 40.37%)d43.27( 58.29%) -0.0000 0.0004 0.1110 0.0175 0.0291 -0.0070 -0.1818 -0.5863 -0.0048 -0.0014 -0.0406 0.0287 -0.0188 0.0024 -0.1440 -0.0492 -0.0277 -0.3745 0.6032 0.2365 -0.0748 -0.0732 0.0577 0.0590 -0.0277 0.0625 -0.0203 161. (0.00066) RY*( 4) C 6 s( 0.33%)p87.17( 28.73%)d99.99( 70.94%) -0.0000 0.0012 0.0465 0.0329 0.0072 0.0000 0.0580 0.1243 0.0290 0.0035 -0.1445 0.0481 -0.0260 0.0099 -0.4796 0.0250 -0.1142 0.2881 -0.0870 0.6204 0.3565 -0.2009 0.0521 0.1034 -0.0944 0.2094 0.0183 162. (0.00064) RY*( 5) C 6 s( 28.00%)p 0.22( 6.06%)d 2.35( 65.93%) -0.0000 0.0075 0.5154 -0.1143 0.0348 0.0008 -0.0094 0.0403 -0.0081 0.0036 -0.1379 0.1513 0.0346 -0.0030 0.1215 -0.0237 0.0197 0.0194 -0.0647 -0.0546 -0.0636 0.2320 -0.1248 0.6648 -0.3661 0.0286 -0.0399 163. (0.00019) RY*( 6) C 6 s( 49.61%)p 0.08( 3.98%)d 0.94( 46.40%) 0.0000 -0.0107 -0.2896 0.6406 -0.0417 -0.0017 -0.0543 -0.0487 -0.0549 0.0223 -0.0015 -0.0410 0.1534 -0.0070 0.0602 0.0396 -0.0233 -0.0640 -0.0928 0.0864 0.0403 -0.0384 0.0847 0.5205 0.2613 -0.3071 -0.0033 164. (0.00013) RY*( 7) C 6 s( 48.02%)p 0.39( 18.73%)d 0.69( 33.25%) -0.0000 0.0160 0.5488 0.4229 0.0006 0.0038 0.0340 -0.0321 0.0878 -0.0218 0.2250 0.1820 0.2255 0.0095 0.1997 -0.0293 -0.0377 0.0820 0.0064 0.0605 0.1770 0.1673 -0.0282 -0.2800 0.3168 0.2597 -0.1256 165. (0.00011) RY*( 8) C 6 s( 5.48%)p 8.84( 48.48%)d 8.40( 46.04%) -0.0000 0.0077 0.1331 0.1925 -0.0012 0.0016 0.0601 0.0381 -0.0228 -0.0095 -0.1145 0.1539 0.0505 -0.0072 -0.6563 -0.0803 -0.0506 -0.0561 -0.1151 -0.4291 -0.4115 -0.1608 0.0600 0.0148 0.1127 0.1637 -0.1462 166. (0.00007) RY*( 9) C 6 s( 28.35%)p 1.32( 37.40%)d 1.21( 34.25%) 167. (0.00004) RY*(10) C 6 s( 0.28%)p99.99( 57.22%)d99.99( 42.51%) 168. (0.00003) RY*(11) C 6 s( 1.45%)p12.56( 18.21%)d55.42( 80.34%) 169. (0.00002) RY*(12) C 6 s( 0.72%)p63.79( 46.11%)d73.55( 53.16%) 170. (0.00000) RY*(13) C 6 s( 97.31%)p 0.01( 0.70%)d 0.02( 1.99%) 171. (0.00001) RY*(14) C 6 s( 7.62%)p11.67( 88.91%)d 0.46( 3.47%) 172. (0.00000) RY*(15) C 6 s( 0.18%)p99.99( 90.88%)d50.57( 8.94%) 173. (0.00001) RY*(16) C 6 s( 0.39%)p60.16( 23.62%)d99.99( 75.98%) 174. (0.00001) RY*(17) C 6 s( 0.07%)p99.99( 53.39%)d99.99( 46.54%) 175. (0.00000) RY*(18) C 6 s( 0.52%)p17.05( 8.79%)d99.99( 90.70%) 176. (0.00000) RY*(19) C 6 s( 0.45%)p99.99( 91.37%)d18.00( 8.17%) 177. (0.00001) RY*(20) C 6 s( 25.59%)p 0.57( 14.56%)d 2.34( 59.84%) 178. (0.00001) RY*(21) C 6 s( 2.35%)p12.75( 29.92%)d28.86( 67.74%) 179. (0.00000) RY*(22) C 6 s( 1.64%)p 3.17( 5.18%)d56.96( 93.18%) 180. (0.00646) RY*( 1) C 7 s( 0.37%)p99.99( 91.34%)d22.34( 8.29%) 0.0000 -0.0199 0.0546 -0.0068 0.0168 0.0339 -0.8207 -0.0454 -0.0335 0.0129 -0.4799 -0.0095 -0.0214 -0.0030 0.0671 -0.0053 0.0003 0.0436 -0.2351 -0.0082 0.0484 0.0348 -0.0632 0.0213 -0.1227 0.0482 -0.0168 181. (0.00238) RY*( 2) C 7 s( 0.41%)p99.99( 98.87%)d 1.73( 0.72%) -0.0000 0.0042 0.0610 -0.0141 -0.0140 0.0199 0.4964 0.0040 -0.0880 -0.0396 -0.8003 -0.0265 0.1917 0.0107 0.2268 0.0029 -0.0554 0.0698 -0.0198 -0.0179 0.0086 0.0109 -0.0090 -0.0221 0.0171 -0.0073 0.0218 182. (0.00073) RY*( 3) C 7 s( 38.77%)p 0.62( 24.09%)d 0.96( 37.14%) -0.0000 0.0067 0.6223 0.0092 0.0173 -0.0090 -0.0621 -0.1651 0.0531 -0.0108 0.0442 0.3914 0.1838 -0.0004 0.0522 -0.1198 -0.0276 -0.2182 -0.0199 0.0974 0.0384 -0.0793 0.0366 -0.3255 0.4386 0.0667 -0.0452 183. (0.00066) RY*( 4) C 7 s( 13.75%)p 3.05( 41.91%)d 3.22( 44.34%) -0.0000 0.0019 0.3700 -0.0102 0.0217 -0.0034 -0.0015 0.1785 0.0928 -0.0030 -0.1879 -0.2518 -0.1085 0.0063 -0.5017 0.1074 -0.0698 -0.4570 0.3002 -0.2332 -0.0889 0.0601 0.1149 0.0313 -0.2262 -0.0631 -0.0955 184. (0.00061) RY*( 5) C 7 s( 7.38%)p 6.82( 50.32%)d 5.73( 42.30%) -0.0000 -0.0020 0.2706 -0.0050 0.0241 -0.0008 -0.0473 0.1549 0.0899 -0.0036 0.0829 -0.3250 -0.0986 -0.0049 0.5649 0.0368 0.1619 -0.1874 0.2816 0.4322 -0.0729 -0.1100 -0.2222 0.0459 -0.1964 0.0196 0.1178 185. (0.00020) RY*( 6) C 7 s( 15.72%)p 1.66( 26.09%)d 3.70( 58.19%) -0.0000 -0.0195 0.3561 0.1617 -0.0626 -0.0085 0.0687 -0.1885 0.1443 0.0039 0.1186 -0.4212 0.0446 -0.0027 -0.0112 -0.0719 -0.0303 0.2703 -0.4252 -0.1186 0.0262 -0.0874 0.0953 -0.0784 -0.1071 -0.4865 0.2056 186. (0.00017) RY*( 7) C 7 s( 19.60%)p 0.79( 15.52%)d 3.31( 64.87%) -0.0000 0.0175 0.3955 0.1969 -0.0235 -0.0216 0.1116 0.0514 0.1460 -0.0155 0.0718 0.2135 -0.0679 -0.0029 0.0272 0.2354 0.0814 0.3732 -0.1183 -0.1149 0.0695 -0.0581 0.0417 0.3397 -0.3063 0.4640 -0.2187 187. (0.00011) RY*( 8) C 7 s( 56.58%)p 0.16( 9.15%)d 0.61( 34.26%) 0.0000 -0.0037 -0.1801 0.7295 0.0350 0.0163 0.0853 -0.0941 0.0192 0.0029 -0.0619 0.2246 -0.0645 0.0041 -0.1069 0.0690 -0.0114 -0.3734 -0.2080 0.2239 0.0602 -0.1440 -0.1989 -0.0297 -0.1872 -0.0972 0.0219 188. (0.00007) RY*( 9) C 7 s( 2.40%)p10.51( 25.25%)d30.13( 72.35%) 189. (0.00004) RY*(10) C 7 s( 9.54%)p 5.12( 48.79%)d 4.37( 41.67%) 190. (0.00004) RY*(11) C 7 s( 3.12%)p10.19( 31.76%)d20.88( 65.12%) 191. (0.00003) RY*(12) C 7 s( 10.66%)p 4.37( 46.53%)d 4.02( 42.82%) 192. (0.00001) RY*(13) C 7 s( 12.71%)p 4.67( 59.31%)d 2.20( 27.98%) 193. (0.00000) RY*(14) C 7 s( 71.29%)p 0.21( 14.86%)d 0.19( 13.86%) 194. (0.00000) RY*(15) C 7 s( 0.17%)p99.99( 24.90%)d99.99( 74.93%) 195. (0.00000) RY*(16) C 7 s( 0.23%)p 6.83( 1.56%)d99.99( 98.21%) 196. (0.00000) RY*(17) C 7 s( 8.53%)p 5.01( 42.74%)d 5.71( 48.73%) 197. (0.00001) RY*(18) C 7 s( 20.69%)p 0.22( 4.59%)d 3.61( 74.72%) 198. (0.00001) RY*(19) C 7 s( 3.97%)p15.88( 63.04%)d 8.31( 32.99%) 199. (0.00000) RY*(20) C 7 s( 2.59%)p30.73( 79.48%)d 6.93( 17.93%) 200. (0.00000) RY*(21) C 7 s( 0.83%)p99.99( 95.56%)d 4.33( 3.61%) 201. (0.00000) RY*(22) C 7 s( 0.79%)p 5.80( 4.58%)d99.99( 94.63%) 202. (0.00538) RY*( 1) C 8 s( 0.20%)p99.99( 90.37%)d48.03( 9.44%) 0.0000 -0.0154 0.0378 0.0078 0.0154 0.0275 -0.7121 -0.0606 -0.0362 -0.0057 0.5901 -0.0432 0.0174 0.0060 -0.2006 0.0074 -0.0063 -0.0847 0.2555 0.0287 -0.0808 0.0077 -0.0325 0.0370 -0.0824 0.0695 -0.0214 203. (0.00341) RY*( 2) C 8 s( 3.39%)p26.72( 90.71%)d 1.74( 5.89%) -0.0000 -0.0075 0.1741 0.0558 0.0214 -0.0129 -0.3598 -0.0370 0.0174 -0.0172 -0.6952 -0.0197 0.0825 0.0106 -0.5305 0.0352 -0.0469 -0.0401 0.0692 -0.0449 -0.0710 0.1093 -0.0917 -0.0775 0.0073 0.1298 -0.0469 204. (0.00195) RY*( 3) C 8 s( 19.15%)p 4.00( 76.59%)d 0.22( 4.27%) -0.0000 0.0198 0.4368 -0.0037 0.0147 0.0078 0.4399 0.0995 -0.0508 0.0339 0.3611 -0.0634 -0.1335 -0.0021 -0.6350 0.0529 0.0193 0.1120 -0.1212 -0.0290 -0.0439 0.0353 -0.0500 -0.0761 0.0457 0.0328 0.0005 205. (0.00073) RY*( 4) C 8 s( 25.39%)p 2.00( 50.69%)d 0.94( 23.92%) 0.0000 -0.0072 0.4760 -0.1646 -0.0119 -0.0056 -0.0453 -0.3232 0.0060 0.0115 -0.0742 -0.5438 -0.1257 -0.0090 0.2513 0.1259 0.0644 -0.0699 0.2026 0.0571 0.0593 0.0035 0.1979 -0.1356 0.2977 -0.2005 0.0125 206. (0.00049) RY*( 5) C 8 s( 12.49%)p 0.99( 12.31%)d 6.02( 75.20%) -0.0000 0.0130 0.0258 0.3522 0.0029 -0.0045 0.0086 -0.0631 -0.0028 -0.0140 0.0827 0.2005 -0.0773 -0.0174 0.1321 0.2193 -0.0035 0.0091 0.0954 -0.3235 0.3273 0.5187 0.0591 -0.4554 -0.0053 0.1002 -0.2024 207. (0.00043) RY*( 6) C 8 s( 29.24%)p 0.99( 28.90%)d 1.43( 41.86%) -0.0000 0.0097 0.5282 -0.1119 0.0287 -0.0140 -0.2317 0.2489 0.1496 0.0049 -0.0015 0.1530 0.1453 0.0003 0.3197 0.0610 -0.0196 0.3507 -0.3788 0.0947 0.0478 -0.0265 0.0036 0.0693 -0.0489 0.3382 -0.1361 208. (0.00028) RY*( 7) C 8 s( 22.60%)p 0.39( 8.85%)d 3.03( 68.55%) -0.0000 0.0190 0.0841 0.4675 -0.0078 -0.0155 0.2112 0.0095 0.1271 0.0090 -0.0170 -0.0473 -0.0516 0.0057 0.0937 0.0998 0.0578 -0.2590 0.3406 0.2996 -0.2045 -0.2199 0.0443 0.1112 -0.0255 0.4932 -0.2536 209. (0.00023) RY*( 8) C 8 s( 19.26%)p 0.95( 18.38%)d 3.24( 62.35%) 0.0000 -0.0086 -0.1657 0.4009 -0.0664 0.0116 -0.1275 -0.0696 0.2817 -0.0079 0.0178 -0.1202 -0.1790 0.0094 -0.0326 -0.1873 0.0131 0.5277 -0.0909 -0.1038 -0.1652 -0.3485 -0.0434 -0.3023 0.2783 -0.0761 0.0277 210. (0.00013) RY*( 9) C 8 s( 4.24%)p15.68( 66.55%)d 6.88( 29.20%) 0.0000 -0.0072 0.2040 -0.0236 -0.0146 -0.0061 -0.0081 -0.3401 -0.3942 -0.0072 -0.0749 0.4132 -0.3532 0.0038 0.1173 -0.2125 0.1852 0.1367 0.0915 0.3032 -0.1837 0.0005 -0.1879 -0.2044 -0.2194 -0.0452 0.1099 211. (0.00009) RY*(10) C 8 s( 17.93%)p 1.76( 31.48%)d 2.82( 50.58%) 212. (0.00006) RY*(11) C 8 s( 10.38%)p 3.61( 37.46%)d 5.03( 52.16%) 213. (0.00003) RY*(12) C 8 s( 2.36%)p 4.86( 11.47%)d36.55( 86.18%) 214. (0.00004) RY*(13) C 8 s( 1.89%)p19.00( 35.81%)d33.05( 62.30%) 215. (0.00004) RY*(14) C 8 s( 2.14%)p 6.39( 13.69%)d39.27( 84.16%) 216. (0.00001) RY*(15) C 8 s( 6.12%)p11.31( 69.25%)d 4.02( 24.63%) 217. (0.00000) RY*(16) C 8 s( 1.33%)p 8.24( 10.99%)d65.73( 87.68%) 218. (0.00000) RY*(17) C 8 s( 91.26%)p 0.08( 7.41%)d 0.01( 1.33%) 219. (0.00001) RY*(18) C 8 s( 1.28%)p14.23( 18.26%)d62.71( 80.45%) 220. (0.00000) RY*(19) C 8 s( 0.62%)p99.99( 96.00%)d 5.45( 3.38%) 221. (0.00001) RY*(20) C 8 s( 2.67%)p33.95( 90.72%)d 2.47( 6.61%) 222. (0.00000) RY*(21) C 8 s( 23.18%)p 1.39( 32.20%)d 1.92( 44.62%) 223. (0.00000) RY*(22) C 8 s( 3.02%)p 0.70( 2.13%)d31.37( 94.85%) 224. (0.00808) RY*( 1) C 9 s( 1.21%)p79.68( 96.46%)d 1.92( 2.33%) 0.0000 0.0001 0.0988 0.0485 0.0011 0.0023 0.7447 0.0455 -0.0248 -0.0017 0.5940 0.0156 0.0105 0.0130 -0.2304 -0.0295 -0.0028 -0.0698 0.0923 0.0223 0.0257 0.0306 -0.0149 -0.0008 0.0523 0.0407 -0.0564 225. (0.00346) RY*( 2) C 9 s( 1.04%)p87.02( 90.88%)d 7.73( 8.07%) 0.0000 -0.0168 0.0960 0.0288 0.0108 -0.0131 -0.6113 0.0573 0.0423 -0.0041 0.7171 -0.0334 0.0220 0.0083 -0.0946 0.0701 -0.0091 0.0276 -0.1239 0.0145 0.0070 -0.0546 0.1185 -0.0463 0.2024 -0.0153 -0.0629 226. (0.00167) RY*( 3) C 9 s( 64.35%)p 0.34( 21.81%)d 0.22( 13.84%) -0.0000 -0.0033 0.7895 0.1411 -0.0169 -0.0038 0.0423 -0.0229 0.0110 0.0004 0.0050 -0.0316 0.1149 0.0254 0.4352 0.0964 0.0460 -0.0199 0.0342 0.0078 -0.0239 0.0516 0.1837 -0.1019 -0.2388 -0.1791 -0.0176 227. (0.00133) RY*( 4) C 9 s( 6.44%)p 9.74( 62.77%)d 4.78( 30.78%) 0.0000 -0.0064 0.2460 -0.0607 -0.0129 -0.0080 0.0177 -0.0608 -0.0435 -0.0077 -0.2178 -0.2736 -0.0636 0.0207 -0.6165 0.3281 -0.0848 0.2261 -0.1065 0.1627 0.0169 -0.0600 -0.0341 -0.2537 0.1010 -0.3727 -0.0197 228. (0.00086) RY*( 5) C 9 s( 1.91%)p 6.09( 11.65%)d45.21( 86.44%) 0.0000 -0.0017 0.1377 -0.0071 -0.0103 -0.0069 0.0159 -0.1893 -0.1103 -0.0187 -0.0592 -0.1570 0.0451 -0.0203 -0.1606 0.0246 0.1041 -0.1287 -0.0362 -0.6987 -0.0901 -0.5373 0.1001 0.1352 0.0238 0.1614 -0.0813 229. (0.00065) RY*( 6) C 9 s( 2.45%)p 7.01( 17.20%)d32.75( 80.34%) -0.0000 0.0058 0.1288 -0.0878 -0.0135 -0.0010 0.0843 -0.0442 0.1107 0.0049 -0.0932 -0.1357 -0.0219 -0.0118 0.1936 -0.2919 0.0162 0.1429 0.0568 0.1872 0.0143 -0.2781 0.0390 -0.4800 0.5544 0.3392 0.1137 230. (0.00043) RY*( 7) C 9 s( 1.95%)p18.20( 35.50%)d32.06( 62.55%) -0.0000 0.0024 0.1228 -0.0544 0.0384 -0.0033 -0.1371 -0.3665 0.3158 0.0229 -0.0263 0.0705 0.0074 0.0026 -0.2798 -0.0982 -0.0892 -0.3437 0.2085 -0.1776 0.0213 0.4123 -0.1112 -0.3648 -0.1629 0.2736 -0.1227 231. (0.00037) RY*( 8) C 9 s( 1.03%)p41.34( 42.50%)d54.95( 56.48%) 0.0000 -0.0019 0.0814 0.0538 -0.0274 0.0230 -0.0035 0.6091 0.1515 0.0006 -0.1176 -0.0899 0.0231 0.0010 -0.0573 0.0556 0.0407 -0.6357 -0.2866 0.0755 0.0148 -0.1211 -0.1998 -0.0935 0.0450 0.0409 -0.0744 232. (0.00032) RY*( 9) C 9 s( 8.60%)p 2.22( 19.08%)d 8.41( 72.31%) 0.0000 -0.0028 0.1395 0.2559 0.0325 0.0024 -0.0923 -0.0303 0.1535 -0.0141 -0.0487 -0.1687 0.1678 -0.0137 -0.2576 -0.1454 0.1045 0.1320 0.1147 0.4386 0.1845 -0.2651 -0.0186 0.3303 -0.3187 0.4156 -0.1105 233. (0.00025) RY*(10) C 9 s( 38.68%)p 0.61( 23.53%)d 0.98( 37.79%) -0.0000 0.0056 0.0079 0.6214 0.0222 -0.0040 -0.0135 0.1700 -0.3053 0.0136 -0.1530 0.1892 0.0299 -0.0021 -0.1713 -0.1515 0.0196 0.0946 -0.1275 -0.1918 0.2994 0.2668 0.2962 -0.1237 0.1872 0.0943 -0.0901 234. (0.00021) RY*(11) C 9 s( 23.00%)p 2.38( 54.74%)d 0.97( 22.26%) -0.0000 -0.0029 -0.0984 0.4687 0.0241 -0.0010 -0.0096 -0.1994 0.0404 0.0071 0.0914 -0.5743 -0.2715 0.0059 0.1497 -0.2551 0.0809 -0.0404 -0.0579 -0.0648 -0.1031 0.0946 -0.3728 0.0111 -0.0018 -0.2243 0.0662 235. (0.00015) RY*(12) C 9 s( 8.58%)p 4.93( 42.29%)d 5.72( 49.13%) 0.0000 -0.0033 -0.0522 0.2689 -0.1037 0.0066 -0.0135 -0.1859 0.3231 -0.0117 -0.0408 0.3856 -0.2017 0.0050 -0.1314 -0.0797 0.2625 -0.2697 0.2135 0.1630 -0.1153 -0.2706 0.2685 0.0437 0.1157 -0.3680 0.1922 236. (0.00011) RY*(13) C 9 s( 6.62%)p 1.99( 13.19%)d12.11( 80.18%) 0.0000 -0.0025 0.2487 -0.0409 0.0515 0.0062 0.0021 -0.2377 -0.0422 -0.0173 -0.1179 -0.0474 0.0998 0.0071 -0.0350 0.0319 -0.2119 -0.2449 -0.0625 0.1145 -0.0711 0.2649 -0.0082 0.5801 0.5523 0.0599 0.0665 237. (0.00011) RY*(14) C 9 s( 2.30%)p24.56( 56.55%)d17.87( 41.15%) -0.0000 0.0003 0.1426 -0.0515 -0.0065 -0.0094 0.0014 0.2397 0.3503 -0.0003 -0.0309 0.1342 0.3669 0.0087 -0.1920 -0.4043 0.1769 0.3466 -0.1679 -0.2250 -0.3270 0.1567 -0.1705 0.0983 0.0334 -0.1287 0.1569 238. (0.00004) RY*(15) C 9 s( 6.75%)p 7.92( 53.50%)d 5.89( 39.75%) 239. (0.00003) RY*(16) C 9 s( 1.66%)p10.84( 17.99%)d48.41( 80.35%) 240. (0.00002) RY*(17) C 9 s( 1.07%)p33.24( 35.71%)d58.85( 63.22%) 241. (0.00002) RY*(18) C 9 s( 4.06%)p10.39( 42.23%)d13.21( 53.71%) 242. (0.00001) RY*(19) C 9 s( 20.39%)p 2.63( 53.69%)d 1.27( 25.91%) 243. (0.00000) RY*(20) C 9 s( 92.19%)p 0.03( 2.78%)d 0.05( 5.02%) 244. (0.00000) RY*(21) C 9 s( 4.21%)p20.07( 84.54%)d 2.67( 11.25%) 245. (0.00000) RY*(22) C 9 s( 1.44%)p15.20( 21.88%)d53.26( 76.68%) 246. (0.00125) RY*( 1) H 10 s( 97.12%)p 0.03( 2.88%) -0.0024 0.9855 0.0000 0.0599 0.1431 -0.0689 247. (0.00016) RY*( 2) H 10 s( 1.02%)p97.17( 98.98%) 0.0006 0.0509 0.0872 -0.9931 0.0581 -0.0154 248. (0.00011) RY*( 3) H 10 s( 6.91%)p13.48( 93.09%) 0.0099 -0.0711 0.2528 0.0535 0.7556 0.5976 249. (0.00006) RY*( 4) H 10 s( 91.80%)p 0.09( 8.20%) 250. (0.00005) RY*( 5) H 10 s( 3.20%)p30.26( 96.80%) 251. (0.01698) RY*( 1) N 11 s( 0.63%)p99.99( 96.61%)d 4.37( 2.76%) 0.0000 0.0030 0.0707 0.0360 0.0021 0.0555 0.8704 -0.0344 -0.0191 0.0104 0.2354 0.0115 0.0018 -0.0272 -0.3838 0.0037 0.0124 0.1299 0.0165 0.0667 -0.0007 -0.0640 0.0019 -0.0234 0.0016 -0.0349 -0.0099 252. (0.00878) RY*( 2) N 11 s( 11.99%)p 4.46( 53.41%)d 2.89( 34.60%) 0.0000 0.0451 0.2928 0.1791 -0.0081 0.0023 0.0145 0.0053 -0.0021 -0.0444 -0.5911 -0.2773 0.0220 -0.0185 -0.3070 -0.1014 0.0177 -0.2101 0.0025 0.2595 -0.0193 0.2075 0.0486 -0.4265 -0.0323 0.0693 -0.0308 253. (0.00750) RY*( 3) N 11 s( 1.31%)p 1.88( 2.45%)d73.66( 96.24%) -0.0000 -0.0127 0.1027 -0.0485 0.0005 -0.0063 0.0279 0.1245 -0.0028 0.0218 -0.0303 -0.0047 -0.0041 -0.0421 0.0515 -0.0435 0.0209 -0.1760 0.0114 0.4891 -0.0036 0.2907 -0.0336 0.4921 -0.0147 -0.6020 0.0422 254. (0.00400) RY*( 4) N 11 s( 27.04%)p 1.12( 30.24%)d 1.58( 42.72%) -0.0000 0.0362 0.5075 -0.1017 -0.0336 0.0014 -0.0192 -0.0124 0.0013 -0.0167 -0.4234 0.2507 0.0336 -0.0002 -0.2185 0.1031 0.0052 0.1670 -0.0114 -0.4197 0.0417 -0.1850 -0.0168 0.4297 0.0014 -0.0430 0.0188 255. (0.00314) RY*( 5) N 11 s( 1.85%)p 4.20( 7.76%)d48.92( 90.40%) 0.0000 0.0007 0.1208 0.0622 0.0037 0.0245 -0.2490 0.0063 0.0001 -0.0056 0.0527 0.0073 0.0241 -0.0057 -0.1018 -0.0318 -0.0099 0.7941 -0.0434 0.3661 -0.0056 -0.2201 0.0165 -0.2044 0.0236 -0.2151 -0.0055 256. (0.00233) RY*( 6) N 11 s( 3.61%)p21.79( 78.61%)d 4.93( 17.78%) 0.0000 -0.0097 0.1683 0.0853 0.0196 0.0103 -0.3846 -0.0433 -0.0373 -0.0235 0.4670 0.0539 0.0312 0.0196 -0.6324 0.0839 -0.0700 -0.1642 0.0186 0.1296 -0.0114 0.1493 0.0677 0.1777 0.0025 0.2705 -0.0449 257. (0.00068) RY*( 7) N 11 s( 46.78%)p 0.65( 30.55%)d 0.48( 22.67%) 0.0000 -0.0210 0.6791 0.0066 0.0777 -0.0030 0.0358 -0.0485 0.0466 -0.0392 0.3103 -0.1338 0.0929 -0.0257 0.4089 -0.0362 0.0785 -0.2295 0.0713 0.1662 -0.0300 -0.3488 0.0148 -0.0837 0.0089 0.0951 -0.0495 258. (0.00034) RY*( 8) N 11 s( 12.83%)p 2.60( 33.40%)d 4.19( 53.77%) -0.0000 0.0243 -0.2331 0.2707 -0.0103 -0.0095 0.0466 -0.3817 0.1586 0.0183 -0.2408 0.2461 -0.0193 0.0055 0.0336 0.1912 -0.0625 -0.1240 -0.0084 0.3754 -0.2701 -0.3845 0.2624 0.2274 0.0388 0.1799 -0.0782 259. (0.00016) RY*( 9) N 11 s( 6.55%)p 7.05( 46.16%)d 7.22( 47.28%) -0.0000 -0.0041 -0.1415 0.2122 -0.0214 0.0047 -0.1057 -0.2292 -0.2455 0.0076 0.0270 -0.1186 -0.0240 0.0094 -0.1792 -0.5278 0.1071 -0.1548 0.3297 -0.1702 0.2320 -0.3746 0.1123 0.0305 -0.0293 -0.3185 -0.0347 260. (0.00010) RY*(10) N 11 s( 1.48%)p51.77( 76.78%)d14.65( 21.73%) 0.0000 -0.0132 0.1116 0.0342 -0.0321 -0.0044 0.0000 -0.7913 0.1779 -0.0074 0.0752 -0.2523 0.0173 0.0019 0.0872 0.0918 -0.1559 0.1309 -0.0088 -0.1666 0.0457 0.3528 -0.0527 0.0098 0.1378 -0.1477 0.0457 261. (0.00004) RY*(11) N 11 s( 63.47%)p 0.24( 15.34%)d 0.33( 21.19%) 262. (0.00004) RY*(12) N 11 s( 1.05%)p54.96( 57.88%)d39.00( 41.07%) 263. (0.00002) RY*(13) N 11 s( 3.61%)p13.93( 50.36%)d12.74( 46.03%) 264. (0.00001) RY*(14) N 11 s( 4.19%)p 2.96( 12.41%)d19.90( 83.40%) 265. (0.00000) RY*(15) N 11 s( 98.80%)p 0.00( 0.22%)d 0.01( 0.99%) 266. (0.00000) RY*(16) N 11 s( 6.71%)p 1.25( 8.42%)d12.65( 84.87%) 267. (0.00000) RY*(17) N 11 s( 0.98%)p96.90( 94.78%)d 4.34( 4.24%) 268. (0.00001) RY*(18) N 11 s( 0.61%)p 9.32( 5.72%)d99.99( 93.67%) 269. (0.00000) RY*(19) N 11 s( 1.25%)p76.87( 95.80%)d 2.37( 2.95%) 270. (0.00000) RY*(20) N 11 s( 0.09%)p38.35( 3.51%)d99.99( 96.40%) 271. (0.00000) RY*(21) N 11 s( 2.74%)p35.15( 96.35%)d 0.33( 0.91%) 272. (0.00001) RY*(22) N 11 s( 2.52%)p 1.44( 3.64%)d37.18( 93.83%) 273. (0.00349) RY*( 1) O 12 s( 13.77%)p 6.09( 83.90%)d 0.17( 2.32%) -0.0000 0.0046 0.3699 0.0304 -0.0005 -0.0068 -0.3060 0.0113 0.0630 0.0140 -0.8512 -0.0130 -0.0228 0.0091 -0.1113 -0.0314 -0.0489 -0.0117 -0.0709 -0.0335 0.0157 0.0918 0.0353 -0.0624 -0.0389 -0.0346 0.0199 274. (0.00190) RY*( 2) O 12 s( 0.21%)p99.99( 95.06%)d22.83( 4.73%) -0.0000 0.0000 0.0015 0.0455 -0.0002 -0.0077 -0.4567 0.0728 0.0024 0.0070 0.2720 -0.0517 0.0087 -0.0179 -0.8023 0.1221 -0.0318 0.0211 0.0529 -0.1192 -0.0468 -0.0530 0.0123 -0.0799 -0.0376 0.0625 0.1142 275. (0.00071) RY*( 3) O 12 s( 56.32%)p 0.53( 29.65%)d 0.25( 14.03%) -0.0000 -0.0030 0.6826 0.3117 -0.0055 0.0040 0.3861 -0.0985 0.1904 0.0156 0.1790 -0.1548 -0.0858 0.0036 -0.1342 -0.0024 -0.1409 0.2216 -0.0100 -0.0573 -0.0313 -0.1809 0.0279 0.2254 -0.0083 -0.0477 -0.0146 276. (0.00025) RY*( 4) O 12 s( 54.88%)p 0.61( 33.28%)d 0.22( 11.84%) 0.0000 -0.0048 -0.4754 0.5679 0.0170 0.0152 0.3002 -0.0697 -0.1067 -0.0017 -0.2634 -0.3035 0.0384 -0.0080 -0.2295 -0.0822 0.0610 0.2343 -0.0029 0.0229 -0.0529 0.0010 -0.0220 -0.1438 0.1058 -0.1668 -0.0041 277. (0.00015) RY*( 5) O 12 s( 3.67%)p13.46( 49.42%)d12.78( 46.91%) -0.0000 0.0171 0.1526 0.1136 0.0154 -0.0511 -0.4745 -0.1050 -0.0086 0.0159 0.2071 -0.3084 -0.0216 0.0327 0.3395 -0.0133 0.0076 0.3853 -0.0584 0.3870 -0.0724 -0.0567 0.0067 -0.3801 0.0686 -0.0991 0.0068 278. (0.00011) RY*( 6) O 12 s( 16.93%)p 4.25( 71.98%)d 0.66( 11.09%) -0.0000 0.0019 0.0250 0.4103 -0.0171 -0.0023 -0.0763 0.6474 0.2312 0.0000 0.0658 0.4581 0.0953 0.0036 0.1050 0.0767 -0.0347 0.1339 0.1018 0.0689 0.0662 0.2049 -0.1287 -0.0303 0.0092 -0.1172 -0.0147 279. (0.00005) RY*( 7) O 12 s( 5.86%)p 5.62( 32.92%)d10.45( 61.22%) 280. (0.00003) RY*( 8) O 12 s( 5.38%)p 4.69( 25.24%)d12.88( 69.38%) 281. (0.00003) RY*( 9) O 12 s( 2.14%)p34.30( 73.54%)d11.34( 24.32%) 282. (0.00002) RY*(10) O 12 s( 0.67%)p77.37( 51.80%)d70.98( 47.53%) 283. (0.00000) RY*(11) O 12 s( 8.01%)p10.59( 84.84%)d 0.89( 7.15%) 284. (0.00000) RY*(12) O 12 s( 1.69%)p57.10( 96.40%)d 1.13( 1.91%) 285. (0.00000) RY*(13) O 12 s( 20.78%)p 1.45( 30.18%)d 2.36( 49.05%) 286. (0.00000) RY*(14) O 12 s( 1.30%)p 2.57( 3.34%)d73.45( 95.36%) 287. (0.00001) RY*(15) O 12 s( 1.52%)p10.12( 15.37%)d54.73( 83.11%) 288. (0.00000) RY*(16) O 12 s( 0.04%)p74.56( 2.78%)d99.99( 97.18%) 289. (0.00000) RY*(17) O 12 s( 0.91%)p99.99( 96.56%)d 2.77( 2.53%) 290. (0.00000) RY*(18) O 12 s( 1.81%)p 0.57( 1.04%)d53.73( 97.15%) 291. (0.00000) RY*(19) O 12 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.02%) 292. (0.00000) RY*(20) O 12 s( 1.17%)p 1.36( 1.59%)d83.28( 97.24%) 293. (0.00000) RY*(21) O 12 s( 2.64%)p 6.95( 18.33%)d29.97( 79.03%) 294. (0.00000) RY*(22) O 12 s( 0.36%)p10.87( 3.86%)d99.99( 95.79%) 295. (0.00346) RY*( 1) O 13 s( 9.23%)p 9.64( 88.96%)d 0.20( 1.81%) -0.0000 0.0058 0.2974 0.0612 -0.0006 0.0009 0.3801 -0.0121 -0.0354 0.0137 -0.6907 -0.0375 -0.0344 0.0067 -0.5129 0.0273 0.0074 0.0171 0.0299 -0.0177 0.0592 0.0550 0.0144 -0.0514 -0.0720 -0.0420 -0.0178 296. (0.00177) RY*( 2) O 13 s( 0.56%)p99.99( 94.07%)d 9.53( 5.37%) 0.0000 -0.0003 0.0749 -0.0049 -0.0011 -0.0011 0.4298 -0.1089 -0.0030 -0.0034 -0.3225 0.0525 -0.0307 0.0038 0.7961 -0.0413 0.0296 0.0810 -0.0219 -0.1060 -0.0689 -0.0063 -0.0872 -0.0683 -0.0724 0.1136 0.0145 297. (0.00070) RY*( 3) O 13 s( 34.13%)p 1.37( 46.85%)d 0.56( 19.02%) 0.0000 -0.0087 0.3162 0.4911 -0.0069 -0.0208 -0.5445 -0.0130 -0.0964 0.0044 -0.2600 -0.2110 -0.1079 0.0108 0.1713 -0.0922 0.0189 -0.0943 0.0281 -0.1892 -0.0257 -0.0463 0.0056 0.3671 0.0013 0.0598 -0.0599 298. (0.00028) RY*( 4) O 13 s( 31.37%)p 1.29( 40.40%)d 0.90( 28.22%) 0.0000 -0.0006 0.5244 -0.1960 -0.0167 -0.0125 -0.1445 -0.4815 -0.0760 -0.0008 0.1405 0.3011 -0.1101 -0.0115 -0.0229 0.1455 0.0325 0.4312 -0.1734 0.2318 -0.0268 0.0166 0.0109 0.0726 -0.0028 0.0763 -0.0172 299. (0.00015) RY*( 5) O 13 s( 4.68%)p14.85( 69.47%)d 5.53( 25.86%) -0.0000 0.0084 0.0159 0.2149 0.0170 0.0174 0.1694 -0.3720 0.1175 0.0233 0.1062 0.3138 0.1188 0.0067 -0.0946 -0.6163 0.0159 -0.3988 0.0323 0.1950 -0.0883 -0.1670 0.0103 0.1129 -0.0904 0.0528 0.0312 300. (0.00013) RY*( 6) O 13 s( 22.50%)p 1.86( 41.88%)d 1.58( 35.62%) -0.0000 0.0110 0.4709 0.0557 0.0042 0.0390 0.2684 0.2331 -0.1090 0.0277 0.4028 -0.2863 -0.0886 -0.0180 -0.0290 -0.1491 0.0537 -0.1810 -0.0156 -0.0191 -0.0257 0.4382 -0.0836 -0.0958 0.0579 0.3264 -0.0638 301. (0.00011) RY*( 7) O 13 s( 13.47%)p 4.45( 60.02%)d 1.97( 26.50%) -0.0000 0.0050 -0.2278 0.2878 0.0002 0.0071 0.0231 -0.5689 0.1539 0.0096 -0.0159 -0.1616 0.0392 -0.0194 -0.0080 0.4625 -0.0999 -0.2792 -0.0293 0.0724 0.0121 0.3713 -0.0254 -0.1140 0.1140 0.1076 -0.0686 302. (0.00006) RY*( 8) O 13 s( 5.60%)p 4.76( 26.62%)d12.11( 67.78%) 303. (0.00003) RY*( 9) O 13 s( 13.16%)p 4.12( 54.29%)d 2.47( 32.54%) 304. (0.00004) RY*(10) O 13 s( 24.22%)p 2.35( 57.03%)d 0.77( 18.75%) 305. (0.00000) RY*(11) O 13 s( 1.44%)p66.83( 96.03%)d 1.76( 2.53%) 306. (0.00000) RY*(12) O 13 s( 0.48%)p99.99( 98.19%)d 2.75( 1.33%) 307. (0.00000) RY*(13) O 13 s( 99.86%)p 0.00( 0.09%)d 0.00( 0.05%) 308. (0.00000) RY*(14) O 13 s( 0.44%)p 7.77( 3.39%)d99.99( 96.17%) 309. (0.00001) RY*(15) O 13 s( 0.10%)p99.99( 14.79%)d99.99( 85.10%) 310. (0.00000) RY*(16) O 13 s( 0.55%)p 4.63( 2.56%)d99.99( 96.88%) 311. (0.00001) RY*(17) O 13 s( 10.75%)p 5.97( 64.15%)d 2.33( 25.10%) 312. (0.00000) RY*(18) O 13 s( 0.24%)p 6.88( 1.62%)d99.99( 98.14%) 313. (0.00001) RY*(19) O 13 s( 17.79%)p 1.41( 25.16%)d 3.21( 57.05%) 314. (0.00000) RY*(20) O 13 s( 1.93%)p 1.59( 3.06%)d49.24( 95.01%) 315. (0.00001) RY*(21) O 13 s( 7.26%)p 1.55( 11.28%)d11.22( 81.45%) 316. (0.00000) RY*(22) O 13 s( 0.21%)p 5.03( 1.07%)d99.99( 98.72%) 317. (0.00068) RY*( 1) H 14 s( 99.09%)p 0.01( 0.91%) -0.0022 0.9954 -0.0016 -0.0038 0.0950 0.0097 318. (0.00021) RY*( 2) H 14 s( 7.38%)p12.55( 92.62%) 0.0022 -0.0296 0.2700 0.0917 0.2229 0.9317 319. (0.00016) RY*( 3) H 14 s( 78.34%)p 0.28( 21.66%) 0.0074 0.0250 0.8847 0.3399 -0.2097 -0.2389 320. (0.00004) RY*( 4) H 14 s( 10.55%)p 8.47( 89.45%) 321. (0.00003) RY*( 5) H 14 s( 4.68%)p20.36( 95.32%) 322. (0.00038) RY*( 1) H 15 s( 96.24%)p 0.04( 3.76%) -0.0043 0.9805 -0.0317 -0.1556 -0.1040 -0.0511 323. (0.00019) RY*( 2) H 15 s( 0.45%)p99.99( 99.55%) -0.0009 0.0580 -0.0345 -0.0972 0.2276 0.9665 324. (0.00017) RY*( 3) H 15 s( 91.44%)p 0.09( 8.56%) 0.0049 0.0868 0.9523 0.2693 0.1104 0.0299 325. (0.00004) RY*( 4) H 15 s( 1.62%)p60.55( 98.38%) 326. (0.00003) RY*( 5) H 15 s( 10.28%)p 8.72( 89.72%) 327. (0.00024) RY*( 1) H 16 s( 97.24%)p 0.03( 2.76%) -0.0037 0.9826 -0.0832 -0.0609 -0.1546 -0.0016 328. (0.00017) RY*( 2) H 16 s( 85.37%)p 0.17( 14.63%) 0.0069 0.1284 0.9150 -0.0106 0.3295 -0.1941 329. (0.00014) RY*( 3) H 16 s( 1.08%)p91.31( 98.92%) 0.0006 0.0488 0.0920 -0.0814 0.2826 0.9501 330. (0.00005) RY*( 4) H 16 s( 0.48%)p99.99( 99.52%) 331. (0.00003) RY*( 5) H 16 s( 15.87%)p 5.30( 84.13%) 332. (0.00116) RY*( 1) H 17 s( 99.58%)p 0.00( 0.42%) -0.0035 0.9979 -0.0010 0.0601 0.0199 0.0125 333. (0.00021) RY*( 2) H 17 s( 4.04%)p23.76( 95.96%) 0.0009 0.0133 0.2005 0.0467 -0.1933 -0.9592 334. (0.00018) RY*( 3) H 17 s( 74.31%)p 0.35( 25.69%) 0.0090 0.0165 0.8618 -0.3848 0.3150 0.0982 335. (0.00004) RY*( 4) H 17 s( 6.39%)p14.66( 93.61%) 336. (0.00005) RY*( 5) H 17 s( 15.73%)p 5.36( 84.27%) 337. (0.00170) RY*( 1) H 18 s( 98.78%)p 0.01( 1.22%) -0.0132 0.9938 -0.0043 -0.0506 0.0952 -0.0246 338. (0.00043) RY*( 2) H 18 s( 5.40%)p17.51( 94.60%) -0.0035 -0.0005 0.2324 -0.1224 0.1946 0.9451 339. (0.00023) RY*( 3) H 18 s( 24.29%)p 3.12( 75.71%) 0.0132 0.0805 0.4860 0.7757 -0.3895 0.0612 340. (0.00016) RY*( 4) H 18 s( 52.90%)p 0.89( 47.10%) 0.0031 -0.0033 0.7273 -0.5883 -0.2952 -0.1942 341. (0.00004) RY*( 5) H 18 s( 18.69%)p 4.35( 81.31%) 342. (0.00242) RY*( 1) O 19 s( 1.92%)p49.42( 95.04%)d 1.58( 3.03%) -0.0000 0.0031 0.1353 0.0301 0.0021 0.0195 -0.9152 -0.0146 0.0331 -0.0034 -0.3151 -0.0742 -0.0342 0.0027 -0.0709 0.0010 0.0118 0.0794 -0.1386 -0.0185 0.0326 0.0081 -0.0095 0.0099 0.0563 -0.0012 -0.0009 343. (0.00083) RY*( 2) O 19 s( 73.89%)p 0.32( 23.98%)d 0.03( 2.13%) 0.0000 0.0014 0.8527 -0.1084 -0.0089 0.0065 -0.0135 0.0670 -0.0560 -0.0135 0.3424 0.3192 0.0532 0.0026 -0.0824 -0.0525 -0.0140 0.0844 0.0311 -0.0254 -0.0003 0.0423 -0.0007 0.0001 0.0506 0.0902 -0.0091 344. (0.00079) RY*( 3) O 19 s( 0.02%)p99.99( 96.03%)d99.99( 3.95%) -0.0000 0.0002 0.0124 -0.0068 -0.0001 -0.0002 -0.1334 -0.0315 0.0037 -0.0001 0.1755 0.0557 -0.0034 0.0050 0.9333 0.1909 -0.0081 0.0249 -0.0285 0.0349 -0.0271 -0.0898 0.1540 0.0204 -0.0220 0.0286 -0.0515 345. (0.00020) RY*( 4) O 19 s( 2.92%)p18.30( 53.51%)d14.90( 43.56%) -0.0000 0.0117 0.1668 -0.0357 -0.0042 0.0354 0.2981 -0.1195 -0.0054 -0.0275 -0.6275 0.1089 -0.0023 0.0085 0.1493 -0.0440 0.0062 0.6305 -0.0922 -0.0691 0.0096 0.0833 0.0068 0.1036 0.0647 -0.0359 0.0396 346. (0.00015) RY*( 5) O 19 s( 2.89%)p22.13( 63.94%)d11.48( 33.18%) -0.0000 0.0059 -0.0123 0.1677 -0.0239 -0.0179 0.0226 0.3537 -0.1520 -0.0109 -0.4530 0.5048 0.0971 -0.0008 0.0984 -0.1029 -0.0230 -0.4673 0.2007 0.0047 -0.0183 0.0157 0.0032 0.1013 -0.0359 0.2390 -0.0619 347. (0.00009) RY*( 6) O 19 s( 4.21%)p 4.94( 20.83%)d17.79( 74.96%) 348. (0.00007) RY*( 7) O 19 s( 36.01%)p 0.94( 33.97%)d 0.83( 30.02%) 349. (0.00007) RY*( 8) O 19 s( 0.46%)p41.65( 19.02%)d99.99( 80.53%) 350. (0.00002) RY*( 9) O 19 s( 4.11%)p12.95( 53.30%)d10.35( 42.59%) 351. (0.00003) RY*(10) O 19 s( 16.94%)p 4.17( 70.65%)d 0.73( 12.41%) 352. (0.00003) RY*(11) O 19 s( 6.25%)p 4.52( 28.24%)d10.48( 65.51%) 353. (0.00000) RY*(12) O 19 s( 0.00%)p 1.00( 98.79%)d 0.01( 1.21%) 354. (0.00000) RY*(13) O 19 s( 99.79%)p 0.00( 0.17%)d 0.00( 0.04%) 355. (0.00000) RY*(14) O 19 s( 0.51%)p 9.91( 5.05%)d99.99( 94.44%) 356. (0.00000) RY*(15) O 19 s( 0.80%)p71.52( 57.46%)d51.94( 41.73%) 357. (0.00000) RY*(16) O 19 s( 0.01%)p 1.00( 0.91%)d99.99( 99.08%) 358. (0.00000) RY*(17) O 19 s( 0.21%)p99.99( 26.93%)d99.99( 72.86%) 359. (0.00000) RY*(18) O 19 s( 0.07%)p99.99( 7.46%)d99.99( 92.47%) 360. (0.00000) RY*(19) O 19 s( 0.13%)p99.99( 98.77%)d 8.22( 1.10%) 361. (0.00000) RY*(20) O 19 s( 0.14%)p15.46( 2.14%)d99.99( 97.72%) 362. (0.00001) RY*(21) O 19 s( 48.61%)p 0.89( 43.29%)d 0.17( 8.10%) 363. (0.00000) RY*(22) O 19 s( 0.12%)p15.59( 1.95%)d99.99( 97.93%) 364. (0.00061) RY*( 1) H 20 s( 94.62%)p 0.06( 5.38%) -0.0024 0.9727 -0.0090 0.2033 0.1109 0.0140 365. (0.00014) RY*( 2) H 20 s( 0.24%)p99.99( 99.76%) 0.0004 0.0083 0.0482 0.1038 -0.1354 -0.9841 366. (0.00012) RY*( 3) H 20 s( 39.35%)p 1.54( 60.65%) 0.0071 -0.0422 0.6258 -0.1750 0.7533 -0.0918 367. (0.00010) RY*( 4) H 20 s( 40.42%)p 1.47( 59.58%) 368. (0.00003) RY*( 5) H 20 s( 25.40%)p 2.94( 74.60%) 369. (0.00077) RY*( 1) H 21 s( 96.53%)p 0.04( 3.47%) -0.0032 0.9825 -0.0026 0.0279 0.1373 0.1227 370. (0.00012) RY*( 2) H 21 s( 27.32%)p 2.66( 72.68%) 0.0011 0.0102 0.5225 0.0001 0.5323 -0.6659 371. (0.00011) RY*( 3) H 21 s( 0.15%)p99.99( 99.85%) -0.0007 0.0388 0.0025 -0.9977 -0.0449 -0.0335 372. (0.00007) RY*( 4) H 21 s( 69.38%)p 0.44( 30.62%) 373. (0.00003) RY*( 5) H 21 s( 6.64%)p14.05( 93.36%) 374. (0.00073) RY*( 1) H 22 s( 96.33%)p 0.04( 3.67%) -0.0033 0.9815 -0.0030 0.0546 0.0968 -0.1561 375. (0.00012) RY*( 2) H 22 s( 3.60%)p26.76( 96.40%) 0.0000 0.0362 0.1863 -0.9755 0.0952 -0.0584 376. (0.00011) RY*( 3) H 22 s( 20.73%)p 3.82( 79.27%) 0.0012 -0.0032 0.4553 0.1306 0.7407 0.4764 377. (0.00008) RY*( 4) H 22 s( 72.71%)p 0.38( 27.29%) 378. (0.00003) RY*( 5) H 22 s( 6.65%)p14.04( 93.35%) 379. (0.04559) BD*( 1) C 1 - C 2 ( 51.00%) 0.7141* C 1 s( 26.86%)p 2.72( 72.95%)d 0.01( 0.19%) 0.0003 0.5181 0.0114 -0.0039 0.0001 0.5860 -0.0084 -0.0093 -0.0027 0.6200 -0.0142 -0.0066 -0.0015 -0.0359 0.0013 0.0000 -0.0000 0.0383 -0.0009 -0.0019 -0.0000 -0.0012 -0.0006 0.0016 -0.0015 -0.0203 -0.0008 ( 49.00%) -0.7000* C 2 s( 40.02%)p 1.50( 59.94%)d 0.00( 0.03%) -0.0001 0.6322 0.0230 -0.0018 0.0010 -0.5429 0.0017 0.0026 0.0049 -0.5505 -0.0228 0.0125 0.0032 0.0302 0.0048 -0.0017 -0.0001 0.0167 -0.0035 -0.0029 -0.0001 0.0004 -0.0001 -0.0043 -0.0010 -0.0027 0.0023 380. (0.00279) BD*( 1) C 1 - H 20 ( 37.15%) 0.6095* C 1 s( 25.28%)p 2.95( 74.64%)d 0.00( 0.08%) -0.0001 0.5028 -0.0017 0.0023 0.0004 -0.7892 -0.0017 -0.0061 -0.0008 0.3180 0.0167 -0.0021 0.0003 -0.1487 -0.0030 -0.0004 -0.0002 -0.0184 -0.0053 0.0076 0.0018 -0.0059 0.0001 0.0080 0.0058 -0.0160 -0.0007 ( 62.85%) -0.7928* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0003 0.0004 0.0139 -0.0063 0.0027 381. (0.00480) BD*( 1) C 1 - H 21 ( 38.12%) 0.6174* C 1 s( 23.93%)p 3.17( 75.94%)d 0.01( 0.13%) -0.0001 0.4891 -0.0036 0.0009 -0.0002 0.1779 0.0201 -0.0027 0.0010 -0.6101 0.0051 -0.0032 0.0002 -0.5959 -0.0024 -0.0004 -0.0015 -0.0117 -0.0010 -0.0226 0.0057 0.0228 0.0051 -0.0063 -0.0035 0.0052 0.0025 ( 61.88%) -0.7866* H 21 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0002 -0.0015 0.0107 0.0103 382. (0.00478) BD*( 1) C 1 - H 22 ( 38.22%) 0.6182* C 1 s( 23.90%)p 3.18( 75.97%)d 0.01( 0.13%) -0.0001 0.4889 -0.0034 0.0014 -0.0002 0.0125 0.0194 -0.0023 0.0007 -0.3735 0.0064 -0.0032 0.0008 0.7871 0.0051 0.0007 0.0015 0.0002 -0.0019 0.0168 -0.0068 -0.0163 -0.0046 -0.0041 -0.0005 0.0259 0.0028 ( 61.78%) -0.7860* H 22 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0002 0.0015 0.0066 -0.0134 383. (0.12209) BD*( 1) C 2 - N 3 ( 65.81%) 0.8112* C 2 s( 26.58%)p 2.76( 73.31%)d 0.00( 0.11%) 0.0001 0.5155 0.0004 0.0093 0.0007 0.8188 -0.0104 -0.0049 -0.0091 -0.2098 0.0192 0.0016 0.0019 0.1338 -0.0065 -0.0003 -0.0015 -0.0171 0.0011 0.0082 -0.0022 -0.0009 0.0022 0.0247 -0.0023 -0.0092 0.0083 ( 34.19%) -0.5847* N 3 s( 33.64%)p 1.97( 66.27%)d 0.00( 0.09%) -0.0001 0.5800 -0.0027 0.0005 0.0001 -0.7469 -0.0051 0.0110 0.0016 0.2884 0.0135 -0.0027 0.0000 -0.1457 -0.0041 0.0011 0.0003 -0.0179 -0.0007 0.0099 -0.0001 -0.0063 0.0009 0.0150 0.0012 -0.0156 0.0011 384. (0.01416) BD*( 1) C 2 - O 19 ( 65.48%) 0.8092* C 2 s( 33.42%)p 1.99( 66.47%)d 0.00( 0.11%) 0.0000 0.5767 -0.0396 -0.0053 -0.0031 -0.1322 0.0223 0.0017 -0.0028 0.7839 -0.0552 -0.0114 -0.0002 -0.1703 0.0111 0.0018 -0.0006 -0.0065 0.0018 0.0005 -0.0010 -0.0100 0.0027 -0.0274 0.0047 -0.0119 0.0052 ( 34.52%) -0.5875* O 19 s( 42.93%)p 1.32( 56.51%)d 0.01( 0.56%) 0.0000 0.6551 -0.0113 -0.0033 -0.0002 0.1490 -0.0005 0.0005 -0.0004 -0.7266 0.0124 -0.0026 0.0016 0.1215 -0.0022 0.0002 -0.0002 -0.0262 -0.0011 0.0045 0.0002 -0.0221 -0.0012 -0.0571 -0.0035 -0.0333 -0.0016 385. (0.14724) BD*( 2) C 2 - O 19 ( 66.87%) 0.8177* C 2 s( 0.01%)p99.99( 99.84%)d12.04( 0.15%) -0.0000 0.0109 -0.0016 -0.0008 -0.0004 -0.1190 -0.0036 -0.0012 -0.0021 0.1834 0.0024 0.0031 0.0029 0.9744 0.0270 0.0121 0.0165 -0.0048 0.0000 -0.0004 0.0040 0.0353 0.0043 -0.0067 -0.0012 -0.0113 -0.0004 ( 33.13%) -0.5756* O 19 s( 0.02%)p99.99( 99.54%)d24.21( 0.44%) -0.0000 0.0134 -0.0001 -0.0001 -0.0000 -0.1124 0.0016 0.0001 0.0002 0.1529 -0.0022 0.0013 -0.0004 0.9794 -0.0130 0.0047 -0.0024 0.0094 -0.0000 0.0157 -0.0006 -0.0596 -0.0007 0.0073 0.0001 0.0209 0.0000 386. (0.02335) BD*( 1) N 3 - C 4 ( 38.74%) 0.6224* N 3 s( 38.79%)p 1.57( 61.06%)d 0.00( 0.14%) 0.0000 -0.6227 -0.0148 0.0018 -0.0003 -0.6536 0.0078 0.0070 -0.0030 -0.4273 0.0005 0.0013 -0.0025 0.0263 0.0004 0.0005 -0.0000 -0.0255 -0.0042 0.0019 0.0006 0.0046 -0.0009 -0.0129 -0.0026 0.0241 0.0000 ( 61.26%) -0.7827* C 4 s( 30.72%)p 2.25( 69.20%)d 0.00( 0.09%) 0.0001 -0.5534 0.0304 -0.0017 -0.0004 0.7225 -0.0319 -0.0052 0.0011 0.4086 -0.0201 -0.0048 0.0015 -0.0393 0.0024 0.0001 -0.0003 -0.0174 0.0121 0.0017 -0.0016 0.0022 0.0018 -0.0125 0.0058 0.0147 -0.0030 387. (0.41905) BD*( 2) N 3 - C 4 ( 26.21%) 0.5119* N 3 s( 0.01%)p99.99( 99.96%)d 2.41( 0.03%) 0.0000 -0.0106 -0.0017 -0.0014 -0.0001 0.1034 0.0000 -0.0003 -0.0000 -0.2025 0.0036 0.0007 -0.0004 -0.9735 0.0067 -0.0151 -0.0002 -0.0016 -0.0007 -0.0132 -0.0024 -0.0091 -0.0009 0.0021 0.0009 0.0028 -0.0001 ( 73.79%) -0.8590* C 4 s( 0.01%)p99.99( 99.86%)d 9.03( 0.13%) 0.0002 0.0115 0.0032 0.0005 0.0008 0.0868 0.0038 0.0062 0.0011 -0.2310 0.0003 -0.0017 -0.0014 -0.9679 0.0104 -0.0231 -0.0061 0.0013 -0.0045 0.0256 -0.0139 0.0174 -0.0048 -0.0089 -0.0012 -0.0045 -0.0004 388. (0.03562) BD*( 1) N 3 - H 18 ( 26.80%) 0.5177* N 3 s( 27.42%)p 2.64( 72.46%)d 0.00( 0.12%) -0.0003 0.5236 -0.0068 0.0022 -0.0005 0.0521 0.0104 -0.0029 -0.0002 -0.8318 0.0029 0.0018 0.0016 0.1729 0.0021 0.0017 -0.0004 -0.0111 -0.0003 0.0042 -0.0011 -0.0098 -0.0005 -0.0200 -0.0056 -0.0220 0.0025 ( 73.20%) -0.8556* H 18 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0106 0.0000 -0.0061 0.0238 -0.0020 389. (0.02359) BD*( 1) C 4 - C 5 ( 48.11%) 0.6936* C 4 s( 37.98%)p 1.63( 61.98%)d 0.00( 0.04%) -0.0000 -0.6162 -0.0071 0.0006 -0.0004 -0.0292 -0.0174 0.0006 -0.0001 -0.7672 -0.0072 0.0068 -0.0000 0.1731 -0.0014 -0.0019 0.0003 0.0027 0.0017 -0.0024 -0.0035 0.0071 -0.0006 0.0131 -0.0089 0.0088 0.0043 ( 51.89%) -0.7204* C 5 s( 32.42%)p 2.08( 67.43%)d 0.00( 0.15%) -0.0001 -0.5693 0.0095 0.0007 -0.0010 0.0763 -0.0258 0.0002 -0.0021 0.7923 -0.0068 -0.0098 -0.0003 -0.1998 -0.0010 0.0024 -0.0004 0.0013 -0.0010 -0.0031 0.0019 0.0174 0.0010 0.0219 0.0102 0.0240 -0.0027 390. (0.03074) BD*( 1) C 4 - C 9 ( 50.66%) 0.7117* C 4 s( 31.12%)p 2.21( 68.82%)d 0.00( 0.06%) -0.0000 0.5577 0.0127 -0.0014 -0.0009 0.6836 0.0311 -0.0074 -0.0032 -0.4360 -0.0074 0.0029 0.0017 0.1723 0.0009 -0.0025 0.0005 -0.0146 0.0052 0.0066 0.0003 -0.0061 -0.0041 0.0034 -0.0049 -0.0135 -0.0094 ( 49.34%) -0.7025* C 9 s( 29.35%)p 2.40( 70.54%)d 0.00( 0.11%) 0.0001 0.5417 0.0086 -0.0024 0.0003 -0.7042 0.0024 0.0059 0.0027 0.3785 0.0036 -0.0022 -0.0008 -0.2571 -0.0033 0.0041 -0.0019 -0.0173 -0.0052 0.0138 0.0004 -0.0095 -0.0002 0.0156 0.0020 -0.0139 0.0023 391. (0.01352) BD*( 1) C 5 - C 6 ( 49.14%) 0.7010* C 5 s( 36.38%)p 1.75( 63.51%)d 0.00( 0.10%) 0.0000 -0.6028 0.0223 -0.0013 0.0004 -0.7093 -0.0017 0.0103 -0.0010 -0.3602 0.0417 -0.0004 0.0003 0.0191 -0.0109 0.0009 -0.0001 -0.0099 -0.0088 -0.0025 0.0017 0.0046 -0.0026 -0.0174 -0.0065 0.0221 -0.0003 ( 50.86%) -0.7131* C 6 s( 36.77%)p 1.72( 63.12%)d 0.00( 0.11%) -0.0000 -0.6063 0.0097 -0.0007 -0.0012 0.7068 -0.0309 0.0082 0.0000 0.3585 0.0251 0.0083 0.0015 -0.0358 -0.0089 -0.0014 -0.0003 -0.0199 -0.0078 0.0009 0.0017 0.0065 -0.0030 -0.0073 -0.0068 0.0223 -0.0011 392. (0.14906) BD*( 2) C 5 - C 6 ( 41.68%) 0.6456* C 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 0.0014 -0.0007 0.0002 -0.0000 0.1005 -0.0001 0.0005 0.0005 -0.2513 -0.0030 -0.0036 -0.0006 -0.9620 -0.0093 -0.0125 -0.0046 -0.0075 0.0003 -0.0248 -0.0007 0.0129 -0.0044 -0.0020 0.0014 -0.0105 0.0021 ( 58.32%) -0.7637* C 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 0.0021 -0.0006 -0.0000 0.0001 0.0816 0.0011 -0.0013 0.0002 -0.2533 -0.0015 0.0034 -0.0010 -0.9633 -0.0090 0.0122 -0.0050 0.0016 0.0020 0.0156 0.0062 0.0231 -0.0015 -0.0074 -0.0004 -0.0091 0.0020 393. (0.01659) BD*( 1) C 5 - H 17 ( 35.78%) 0.5981* C 5 s( 31.10%)p 2.21( 68.85%)d 0.00( 0.05%) -0.0004 0.5571 0.0247 -0.0006 -0.0004 -0.6916 -0.0138 0.0013 0.0039 0.4208 0.0005 0.0044 -0.0006 -0.1814 -0.0024 -0.0014 0.0004 -0.0107 -0.0080 0.0064 0.0023 -0.0050 0.0000 0.0070 0.0043 -0.0120 -0.0006 ( 64.22%) -0.8014* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0025 0.0006 0.0185 -0.0090 0.0039 394. (0.01749) BD*( 1) C 6 - C 7 ( 49.99%) 0.7070* C 6 s( 34.59%)p 1.89( 65.31%)d 0.00( 0.10%) -0.0000 -0.5881 0.0089 0.0023 0.0009 -0.6999 0.0312 -0.0069 0.0038 0.3694 0.0280 0.0080 -0.0004 -0.1577 -0.0047 -0.0026 0.0004 0.0168 0.0075 -0.0076 -0.0021 0.0100 -0.0021 -0.0047 -0.0058 0.0204 -0.0025 ( 50.01%) -0.7072* C 7 s( 32.92%)p 2.03( 66.96%)d 0.00( 0.12%) -0.0001 -0.5737 0.0097 0.0019 -0.0002 0.6934 0.0101 0.0113 -0.0024 -0.4075 0.0426 -0.0023 0.0024 0.1433 -0.0099 0.0017 -0.0006 0.0118 0.0087 -0.0074 -0.0018 0.0074 -0.0019 -0.0165 -0.0032 0.0239 -0.0046 395. (0.01102) BD*( 1) C 6 - H 16 ( 38.02%) 0.6166* C 6 s( 28.50%)p 2.51( 71.44%)d 0.00( 0.06%) 0.0004 -0.5337 -0.0152 -0.0012 0.0004 -0.0315 -0.0004 0.0007 -0.0004 -0.8175 -0.0194 0.0055 -0.0005 0.2112 0.0050 -0.0014 0.0002 0.0006 -0.0009 0.0003 0.0006 0.0088 0.0035 0.0190 0.0088 0.0060 0.0027 ( 61.98%) -0.7873* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0005 -0.0005 0.0195 -0.0052 396. (0.01363) BD*( 1) C 7 - C 8 ( 50.03%) 0.7073* C 7 s( 37.03%)p 1.70( 62.85%)d 0.00( 0.12%) 0.0001 0.6083 -0.0166 0.0016 0.0003 0.0127 -0.0389 -0.0036 -0.0006 -0.7692 0.0176 -0.0102 -0.0012 0.1861 -0.0071 0.0027 0.0005 0.0064 -0.0007 -0.0001 -0.0007 -0.0142 -0.0011 -0.0184 -0.0108 -0.0219 0.0029 ( 49.97%) -0.7069* C 8 s( 38.82%)p 1.57( 61.08%)d 0.00( 0.11%) 0.0000 0.6227 -0.0200 0.0012 0.0009 0.0122 -0.0399 -0.0054 -0.0010 0.7593 -0.0193 0.0094 0.0022 -0.1787 0.0047 -0.0020 -0.0016 -0.0061 0.0004 0.0004 0.0001 -0.0130 -0.0027 -0.0188 -0.0105 -0.0203 0.0015 397. (0.07169) BD*( 2) C 7 - C 8 ( 47.63%) 0.6902* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0001 -0.0033 -0.0021 -0.0001 -0.0004 0.0589 0.0022 0.0002 0.0007 -0.2361 -0.0022 0.0016 -0.0010 -0.9694 -0.0133 0.0114 -0.0055 0.0017 -0.0001 0.0160 -0.0031 0.0188 0.0036 -0.0053 -0.0008 -0.0069 -0.0015 ( 52.37%) -0.7236* C 8 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0002 0.0082 -0.0025 -0.0030 -0.0005 0.0449 -0.0022 -0.0002 0.0003 -0.2359 -0.0021 0.0013 0.0004 -0.9701 -0.0123 0.0100 -0.0043 0.0055 -0.0005 0.0152 -0.0053 -0.0209 -0.0068 0.0033 0.0020 0.0063 0.0042 398. (0.01404) BD*( 1) C 7 - H 15 ( 37.45%) 0.6120* C 7 s( 29.94%)p 2.34( 70.02%)d 0.00( 0.04%) 0.0004 -0.5468 -0.0209 -0.0002 0.0005 -0.7159 -0.0160 0.0044 0.0013 -0.4282 -0.0107 0.0030 0.0009 0.0626 0.0015 -0.0005 -0.0001 -0.0139 -0.0079 0.0021 0.0013 0.0009 -0.0004 -0.0076 -0.0046 0.0085 0.0032 ( 62.55%) -0.7909* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0011 0.0183 0.0096 -0.0014 399. (0.01936) BD*( 1) C 8 - C 9 ( 53.41%) 0.7308* C 8 s( 30.84%)p 2.24( 69.02%)d 0.00( 0.14%) 0.0001 0.5553 -0.0028 -0.0038 0.0000 -0.7082 -0.0100 -0.0119 0.0020 -0.4263 0.0260 -0.0045 0.0032 0.0758 -0.0133 0.0005 0.0008 0.0139 0.0082 -0.0007 -0.0021 -0.0050 0.0025 0.0174 0.0028 -0.0283 0.0043 ( 46.59%) -0.6825* C 9 s( 31.85%)p 2.14( 68.08%)d 0.00( 0.07%) 0.0000 0.5641 0.0166 -0.0034 0.0000 0.7040 -0.0132 -0.0048 -0.0018 0.4059 0.0143 -0.0038 -0.0008 -0.1412 -0.0109 0.0030 -0.0018 0.0155 0.0052 -0.0055 -0.0016 -0.0088 0.0018 0.0109 0.0032 -0.0133 0.0016 400. (0.01226) BD*( 1) C 8 - H 14 ( 37.35%) 0.6111* C 8 s( 30.18%)p 2.31( 69.77%)d 0.00( 0.05%) 0.0003 -0.5491 -0.0184 -0.0020 0.0007 -0.7029 -0.0052 0.0062 0.0007 0.4283 0.0135 -0.0010 -0.0018 -0.1412 -0.0072 0.0022 -0.0007 0.0129 0.0094 -0.0062 -0.0022 0.0056 -0.0013 -0.0065 -0.0047 0.0092 0.0027 ( 62.65%) -0.7915* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0005 0.0190 -0.0100 0.0030 401. (0.01582) BD*( 1) C 9 - H 10 ( 35.79%) 0.5982* C 9 s( 20.74%)p 3.82( 79.15%)d 0.01( 0.11%) 0.0002 -0.4549 0.0214 -0.0041 0.0007 0.0744 0.0082 -0.0000 -0.0006 0.2014 0.0054 0.0012 -0.0003 -0.8633 -0.0034 -0.0038 -0.0047 0.0010 -0.0019 0.0077 -0.0007 0.0129 0.0013 -0.0003 0.0002 -0.0287 -0.0033 ( 64.21%) -0.8013* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 0.0001 -0.0011 -0.0023 0.0193 402. (0.14439) BD*( 1) C 9 - N 11 ( 62.11%) 0.7881* C 9 s( 18.10%)p 4.52( 81.74%)d 0.01( 0.17%) -0.0001 0.4254 0.0032 0.0049 0.0004 0.0424 -0.0031 0.0026 0.0016 -0.8058 0.0097 -0.0051 0.0030 -0.4076 0.0021 -0.0000 -0.0013 -0.0025 0.0004 0.0020 -0.0023 0.0295 0.0015 -0.0247 -0.0067 -0.0103 0.0020 ( 37.89%) -0.6156* N 11 s( 32.21%)p 2.10( 67.74%)d 0.00( 0.05%) 0.0002 0.5653 0.0501 0.0000 0.0002 -0.0431 -0.0050 0.0026 0.0000 0.7526 0.0288 -0.0207 -0.0005 0.3283 0.0083 -0.0062 0.0003 -0.0065 0.0004 0.0069 -0.0007 0.0100 0.0014 -0.0174 -0.0006 -0.0004 -0.0002 403. (0.05654) BD*( 1) N 11 - O 12 ( 51.30%) 0.7163* N 11 s( 33.05%)p 2.02( 66.85%)d 0.00( 0.10%) 0.0000 0.5738 -0.0346 -0.0011 -0.0005 0.6099 -0.0403 -0.0047 -0.0013 -0.1713 0.0279 -0.0034 0.0006 -0.5135 0.0334 -0.0002 0.0004 -0.0122 -0.0024 -0.0229 -0.0073 0.0069 0.0015 0.0143 0.0052 0.0038 -0.0010 ( 48.70%) -0.6978* O 12 s( 25.55%)p 2.90( 73.99%)d 0.02( 0.46%) 0.0000 0.5048 -0.0257 0.0052 -0.0001 -0.7461 0.0266 0.0059 -0.0006 0.2137 -0.0013 -0.0018 -0.0003 0.3695 -0.0136 -0.0051 0.0005 -0.0236 -0.0014 -0.0476 -0.0034 0.0127 0.0007 0.0385 0.0028 -0.0093 -0.0004 404. (0.54078) BD*( 2) N 11 - O 12 ( 57.63%) 0.7592* N 11 s( 1.51%)p65.04( 98.27%)d 0.15( 0.22%) -0.0001 0.1228 -0.0059 -0.0002 0.0000 0.4332 0.0159 0.0103 0.0022 -0.4118 -0.0018 -0.0082 -0.0010 0.7899 0.0298 0.0123 0.0040 -0.0129 0.0000 0.0193 -0.0016 0.0050 -0.0025 0.0184 -0.0006 -0.0364 0.0002 ( 42.37%) -0.6509* O 12 s( 0.22%)p99.99( 99.43%)d 1.65( 0.35%) -0.0000 0.0463 -0.0024 0.0005 -0.0000 0.3742 -0.0029 0.0041 -0.0011 -0.3095 0.0032 -0.0035 0.0007 0.8708 -0.0119 0.0075 -0.0012 0.0213 -0.0001 -0.0287 -0.0013 0.0052 -0.0005 -0.0111 -0.0005 0.0460 0.0003 405. (0.09943) BD*( 1) N 11 - O 13 ( 52.01%) 0.7212* N 11 s( 33.14%)p 2.01( 66.74%)d 0.00( 0.12%) 0.0001 0.5751 -0.0259 0.0003 -0.0003 -0.6591 0.0303 0.0071 0.0012 -0.4786 0.0501 -0.0016 0.0021 0.0209 -0.0014 -0.0065 -0.0003 0.0222 0.0081 0.0036 -0.0013 0.0004 -0.0026 0.0116 0.0019 -0.0216 -0.0030 ( 47.99%) -0.6927* O 13 s( 22.61%)p 3.40( 76.97%)d 0.02( 0.42%) 0.0000 0.4750 -0.0202 0.0065 -0.0001 0.5186 -0.0247 -0.0039 0.0015 0.6008 -0.0147 -0.0033 0.0006 -0.3726 0.0101 -0.0032 -0.0000 0.0497 0.0044 -0.0216 -0.0014 -0.0221 -0.0009 0.0016 0.0012 -0.0273 -0.0015 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 92.6 47.5 -- -- -- 87.5 226.3 1.2 3. BD ( 1) C 1 - H 21 132.9 286.1 133.2 287.9 1.4 -- -- -- 4. BD ( 1) C 1 - H 22 25.7 271.7 25.0 274.7 1.4 -- -- -- 5. BD ( 1) C 2 - N 3 80.1 340.8 81.3 346.7 6.0 100.5 158.0 2.8 6. BD ( 1) C 2 - O 19 100.7 100.4 102.3 98.8 2.2 80.7 281.7 2.0 7. BD ( 2) C 2 - O 19 100.7 100.4 12.6 123.3 89.1 11.0 126.1 89.2 8. BD ( 1) N 3 - C 4 92.4 30.8 92.0 33.7 2.9 87.3 209.3 1.6 9. BD ( 2) N 3 - C 4 92.4 30.8 12.8 117.4 91.6 165.6 292.7 90.3 10. BD ( 1) N 3 - H 18 79.8 275.6 78.0 274.1 2.4 -- -- -- 11. BD ( 1) C 4 - C 5 103.3 85.9 102.5 86.6 1.1 75.6 266.4 1.1 12. BD ( 1) C 4 - C 9 75.6 330.0 78.3 328.1 3.3 108.1 151.3 3.9 13. BD ( 1) C 5 - C 6 91.9 26.5 90.7 24.4 2.4 86.6 209.9 3.7 14. BD ( 2) C 5 - C 6 91.9 26.5 164.3 291.4 89.5 164.6 287.9 89.6 16. BD ( 1) C 6 - C 7 79.4 331.5 78.2 328.9 2.8 99.5 152.9 1.8 18. BD ( 1) C 7 - C 8 76.6 269.8 76.6 267.7 2.0 103.3 92.6 2.8 19. BD ( 2) C 7 - C 8 76.6 269.8 14.1 104.6 90.3 166.2 280.3 90.2 21. BD ( 1) C 8 - C 9 83.2 210.1 85.6 208.9 2.7 100.7 31.3 4.1 22. BD ( 1) C 8 - H 14 80.7 328.7 79.9 328.0 1.0 -- -- -- 24. BD ( 1) C 9 - N 11 115.0 273.3 117.0 273.1 2.0 66.5 93.4 1.5 25. BD ( 1) N 11 - O 12 121.8 345.3 129.5 345.5 7.7 64.7 163.6 6.7 26. BD ( 2) N 11 - O 12 121.8 345.3 36.8 317.5 88.4 29.3 320.5 85.2 27. BD ( 1) N 11 - O 13 80.0 218.0 89.0 214.6 9.6 115.6 49.9 19.3 41. LP ( 1) O 12 -- -- 120.9 347.7 -- -- -- -- 42. LP ( 2) O 12 -- -- 100.4 249.6 -- -- -- -- 44. LP ( 2) O 13 -- -- 55.5 122.8 -- -- -- -- 45. LP ( 3) O 13 -- -- 40.8 341.9 -- -- -- -- 46. LP ( 1) O 19 -- -- 100.7 100.5 -- -- -- -- 47. LP ( 2) O 19 -- -- 94.6 192.0 -- -- -- -- 383. BD*( 1) C 2 - N 3 80.1 340.8 81.3 346.7 6.0 100.5 158.0 2.8 385. BD*( 2) C 2 - O 19 100.7 100.4 12.6 123.3 89.1 11.0 126.1 89.2 387. BD*( 2) N 3 - C 4 92.4 30.8 12.8 117.4 91.6 165.6 292.7 90.3 392. BD*( 2) C 5 - C 6 91.9 26.5 164.3 291.4 89.5 164.6 287.9 89.6 402. BD*( 1) C 9 - N 11 115.0 273.3 117.0 273.1 2.0 66.5 93.4 1.5 404. BD*( 2) N 11 - O 12 121.8 345.3 36.8 317.5 88.4 29.3 320.5 85.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 92. RY*( 1) N 3 1.16 1.91 0.042 1. BD ( 1) C 1 - C 2 /342. RY*( 1) O 19 0.76 1.83 0.033 1. BD ( 1) C 1 - C 2 /384. BD*( 1) C 2 - O 19 1.65 1.30 0.041 1. BD ( 1) C 1 - C 2 /386. BD*( 1) N 3 - C 4 3.46 1.13 0.056 2. BD ( 1) C 1 - H 20 /383. BD*( 1) C 2 - N 3 5.36 0.79 0.060 2. BD ( 1) C 1 - H 20 /384. BD*( 1) C 2 - O 19 0.60 1.13 0.023 3. BD ( 1) C 1 - H 21 /384. BD*( 1) C 2 - O 19 2.50 1.13 0.048 3. BD ( 1) C 1 - H 21 /385. BD*( 2) C 2 - O 19 6.00 0.50 0.051 4. BD ( 1) C 1 - H 22 /384. BD*( 1) C 2 - O 19 2.71 1.13 0.050 4. BD ( 1) C 1 - H 22 /385. BD*( 2) C 2 - O 19 5.52 0.51 0.049 5. BD ( 1) C 2 - N 3 / 48. RY*( 1) C 1 0.81 1.58 0.032 5. BD ( 1) C 2 - N 3 /114. RY*( 1) C 4 1.86 2.12 0.056 5. BD ( 1) C 2 - N 3 /115. RY*( 2) C 4 0.92 1.85 0.037 5. BD ( 1) C 2 - N 3 /342. RY*( 1) O 19 0.80 1.96 0.035 5. BD ( 1) C 2 - N 3 /380. BD*( 1) C 1 - H 20 0.65 1.22 0.025 5. BD ( 1) C 2 - N 3 /386. BD*( 1) N 3 - C 4 1.78 1.26 0.042 5. BD ( 1) C 2 - N 3 /390. BD*( 1) C 4 - C 9 3.11 1.12 0.053 6. BD ( 1) C 2 - O 19 / 70. RY*( 1) C 2 1.67 2.18 0.054 6. BD ( 1) C 2 - O 19 / 92. RY*( 1) N 3 0.53 2.37 0.032 6. BD ( 1) C 2 - O 19 /379. BD*( 1) C 1 - C 2 1.53 1.52 0.043 6. BD ( 1) C 2 - O 19 /388. BD*( 1) N 3 - H 18 0.88 1.49 0.033 7. BD ( 2) C 2 - O 19 /381. BD*( 1) C 1 - H 21 1.41 0.80 0.030 7. BD ( 2) C 2 - O 19 /382. BD*( 1) C 1 - H 22 1.37 0.80 0.030 7. BD ( 2) C 2 - O 19 /387. BD*( 2) N 3 - C 4 2.77 0.33 0.030 8. BD ( 1) N 3 - C 4 / 70. RY*( 1) C 2 1.47 1.98 0.048 8. BD ( 1) N 3 - C 4 /136. RY*( 1) C 5 0.55 2.16 0.031 8. BD ( 1) N 3 - C 4 /224. RY*( 1) C 9 0.85 1.80 0.035 8. BD ( 1) N 3 - C 4 /379. BD*( 1) C 1 - C 2 0.51 1.31 0.023 8. BD ( 1) N 3 - C 4 /383. BD*( 1) C 2 - N 3 1.05 1.22 0.033 8. BD ( 1) N 3 - C 4 /388. BD*( 1) N 3 - H 18 0.80 1.29 0.029 8. BD ( 1) N 3 - C 4 /389. BD*( 1) C 4 - C 5 1.96 1.41 0.047 8. BD ( 1) N 3 - C 4 /390. BD*( 1) C 4 - C 9 0.58 1.25 0.024 8. BD ( 1) N 3 - C 4 /391. BD*( 1) C 5 - C 6 1.08 1.49 0.036 8. BD ( 1) N 3 - C 4 /399. BD*( 1) C 8 - C 9 0.76 1.31 0.028 9. BD ( 2) N 3 - C 4 / 73. RY*( 4) C 2 0.67 2.36 0.036 9. BD ( 2) N 3 - C 4 /385. BD*( 2) C 2 - O 19 16.94 0.40 0.074 9. BD ( 2) N 3 - C 4 /387. BD*( 2) N 3 - C 4 0.64 0.32 0.014 9. BD ( 2) N 3 - C 4 /392. BD*( 2) C 5 - C 6 5.09 0.40 0.041 9. BD ( 2) N 3 - C 4 /401. BD*( 1) C 9 - H 10 1.09 0.73 0.026 9. BD ( 2) N 3 - C 4 /402. BD*( 1) C 9 - N 11 1.29 0.54 0.024 10. BD ( 1) N 3 - H 18 / 71. RY*( 2) C 2 0.67 2.36 0.036 10. BD ( 1) N 3 - H 18 / 72. RY*( 3) C 2 0.67 2.99 0.040 10. BD ( 1) N 3 - H 18 /114. RY*( 1) C 4 2.25 2.02 0.060 10. BD ( 1) N 3 - H 18 /384. BD*( 1) C 2 - O 19 2.66 1.32 0.053 10. BD ( 1) N 3 - H 18 /386. BD*( 1) N 3 - C 4 0.97 1.16 0.030 10. BD ( 1) N 3 - H 18 /389. BD*( 1) C 4 - C 5 5.14 1.18 0.070 11. BD ( 1) C 4 - C 5 / 92. RY*( 1) N 3 1.05 1.99 0.041 11. BD ( 1) C 4 - C 5 / 95. RY*( 4) N 3 0.52 2.87 0.035 11. BD ( 1) C 4 - C 5 /158. RY*( 1) C 6 1.66 1.94 0.051 11. BD ( 1) C 4 - C 5 /159. RY*( 2) C 6 1.20 2.11 0.045 11. BD ( 1) C 4 - C 5 /224. RY*( 1) C 9 1.14 1.63 0.039 11. BD ( 1) C 4 - C 5 /386. BD*( 1) N 3 - C 4 2.03 1.22 0.044 11. BD ( 1) C 4 - C 5 /388. BD*( 1) N 3 - H 18 3.04 1.11 0.052 11. BD ( 1) C 4 - C 5 /390. BD*( 1) C 4 - C 9 1.41 1.08 0.035 11. BD ( 1) C 4 - C 5 /391. BD*( 1) C 5 - C 6 2.64 1.31 0.053 11. BD ( 1) C 4 - C 5 /393. BD*( 1) C 5 - H 17 1.03 1.18 0.031 11. BD ( 1) C 4 - C 5 /395. BD*( 1) C 6 - H 16 1.81 1.17 0.041 11. BD ( 1) C 4 - C 5 /402. BD*( 1) C 9 - N 11 1.05 0.89 0.028 12. BD ( 1) C 4 - C 9 / 92. RY*( 1) N 3 1.37 1.94 0.046 12. BD ( 1) C 4 - C 9 /136. RY*( 1) C 5 1.35 1.94 0.046 12. BD ( 1) C 4 - C 9 /137. RY*( 2) C 5 0.67 1.93 0.032 12. BD ( 1) C 4 - C 9 /202. RY*( 1) C 8 0.99 1.91 0.039 12. BD ( 1) C 4 - C 9 /256. RY*( 6) N 11 0.76 1.61 0.031 12. BD ( 1) C 4 - C 9 /383. BD*( 1) C 2 - N 3 4.23 1.00 0.059 12. BD ( 1) C 4 - C 9 /386. BD*( 1) N 3 - C 4 0.76 1.17 0.027 12. BD ( 1) C 4 - C 9 /389. BD*( 1) C 4 - C 5 1.27 1.19 0.035 12. BD ( 1) C 4 - C 9 /393. BD*( 1) C 5 - H 17 2.08 1.14 0.044 12. BD ( 1) C 4 - C 9 /399. BD*( 1) C 8 - C 9 1.14 1.09 0.031 12. BD ( 1) C 4 - C 9 /400. BD*( 1) C 8 - H 14 1.48 1.13 0.037 12. BD ( 1) C 4 - C 9 /401. BD*( 1) C 9 - H 10 0.51 1.03 0.021 12. BD ( 1) C 4 - C 9 /403. BD*( 1) N 11 - O 12 0.76 1.14 0.026 12. BD ( 1) C 4 - C 9 /404. BD*( 2) N 11 - O 12 1.31 0.56 0.028 13. BD ( 1) C 5 - C 6 /114. RY*( 1) C 4 1.98 2.09 0.058 13. BD ( 1) C 5 - C 6 /180. RY*( 1) C 7 1.37 1.98 0.047 13. BD ( 1) C 5 - C 6 /181. RY*( 2) C 7 1.35 2.10 0.048 13. BD ( 1) C 5 - C 6 /386. BD*( 1) N 3 - C 4 3.83 1.22 0.061 13. BD ( 1) C 5 - C 6 /389. BD*( 1) C 4 - C 5 2.84 1.25 0.053 13. BD ( 1) C 5 - C 6 /393. BD*( 1) C 5 - H 17 1.54 1.19 0.038 13. BD ( 1) C 5 - C 6 /394. BD*( 1) C 6 - C 7 1.64 1.23 0.040 13. BD ( 1) C 5 - C 6 /395. BD*( 1) C 6 - H 16 0.66 1.18 0.025 13. BD ( 1) C 5 - C 6 /398. BD*( 1) C 7 - H 15 1.62 1.18 0.039 14. BD ( 2) C 5 - C 6 /387. BD*( 2) N 3 - C 4 48.69 0.22 0.093 14. BD ( 2) C 5 - C 6 /392. BD*( 2) C 5 - C 6 2.14 0.29 0.024 14. BD ( 2) C 5 - C 6 /397. BD*( 2) C 7 - C 8 9.09 0.31 0.051 15. BD ( 1) C 5 - H 17 /115. RY*( 2) C 4 1.14 1.59 0.038 15. BD ( 1) C 5 - H 17 /118. RY*( 5) C 4 0.98 2.53 0.045 15. BD ( 1) C 5 - H 17 /158. RY*( 1) C 6 1.08 1.72 0.039 15. BD ( 1) C 5 - H 17 /159. RY*( 2) C 6 0.55 1.90 0.029 15. BD ( 1) C 5 - H 17 /389. BD*( 1) C 4 - C 5 0.81 1.02 0.026 15. BD ( 1) C 5 - H 17 /390. BD*( 1) C 4 - C 9 4.91 0.86 0.058 15. BD ( 1) C 5 - H 17 /391. BD*( 1) C 5 - C 6 1.54 1.10 0.037 15. BD ( 1) C 5 - H 17 /394. BD*( 1) C 6 - C 7 4.25 1.01 0.059 15. BD ( 1) C 5 - H 17 /395. BD*( 1) C 6 - H 16 0.74 0.96 0.024 16. BD ( 1) C 6 - C 7 /136. RY*( 1) C 5 0.96 1.95 0.039 16. BD ( 1) C 6 - C 7 /137. RY*( 2) C 5 2.06 1.94 0.057 16. BD ( 1) C 6 - C 7 /202. RY*( 1) C 8 1.04 1.92 0.040 16. BD ( 1) C 6 - C 7 /203. RY*( 2) C 8 1.05 1.55 0.036 16. BD ( 1) C 6 - C 7 /204. RY*( 3) C 8 1.37 1.69 0.043 16. BD ( 1) C 6 - C 7 /391. BD*( 1) C 5 - C 6 1.65 1.28 0.041 16. BD ( 1) C 6 - C 7 /393. BD*( 1) C 5 - H 17 2.43 1.15 0.047 16. BD ( 1) C 6 - C 7 /396. BD*( 1) C 7 - C 8 2.65 1.32 0.053 16. BD ( 1) C 6 - C 7 /398. BD*( 1) C 7 - H 15 0.59 1.14 0.023 16. BD ( 1) C 6 - C 7 /400. BD*( 1) C 8 - H 14 3.05 1.13 0.053 17. BD ( 1) C 6 - H 16 /136. RY*( 1) C 5 1.78 1.78 0.050 17. BD ( 1) C 6 - H 16 /180. RY*( 1) C 7 1.39 1.77 0.044 17. BD ( 1) C 6 - H 16 /389. BD*( 1) C 4 - C 5 5.12 1.03 0.065 17. BD ( 1) C 6 - H 16 /391. BD*( 1) C 5 - C 6 0.59 1.11 0.023 17. BD ( 1) C 6 - H 16 /393. BD*( 1) C 5 - H 17 0.72 0.98 0.024 17. BD ( 1) C 6 - H 16 /396. BD*( 1) C 7 - C 8 3.31 1.15 0.055 17. BD ( 1) C 6 - H 16 /398. BD*( 1) C 7 - H 15 0.58 0.97 0.021 18. BD ( 1) C 7 - C 8 /158. RY*( 1) C 6 1.48 1.96 0.048 18. BD ( 1) C 7 - C 8 /159. RY*( 2) C 6 0.96 2.13 0.040 18. BD ( 1) C 7 - C 8 /225. RY*( 2) C 9 2.27 1.73 0.056 18. BD ( 1) C 7 - C 8 /394. BD*( 1) C 6 - C 7 2.38 1.25 0.049 18. BD ( 1) C 7 - C 8 /395. BD*( 1) C 6 - H 16 1.59 1.20 0.039 18. BD ( 1) C 7 - C 8 /398. BD*( 1) C 7 - H 15 1.48 1.20 0.038 18. BD ( 1) C 7 - C 8 /399. BD*( 1) C 8 - C 9 1.47 1.16 0.037 18. BD ( 1) C 7 - C 8 /400. BD*( 1) C 8 - H 14 1.39 1.20 0.036 18. BD ( 1) C 7 - C 8 /402. BD*( 1) C 9 - N 11 1.04 0.92 0.028 19. BD ( 2) C 7 - C 8 /161. RY*( 4) C 6 0.82 1.93 0.038 19. BD ( 2) C 7 - C 8 /392. BD*( 2) C 5 - C 6 19.38 0.30 0.069 19. BD ( 2) C 7 - C 8 /397. BD*( 2) C 7 - C 8 0.50 0.32 0.012 19. BD ( 2) C 7 - C 8 /401. BD*( 1) C 9 - H 10 3.03 0.63 0.041 19. BD ( 2) C 7 - C 8 /402. BD*( 1) C 9 - N 11 4.56 0.44 0.041 20. BD ( 1) C 7 - H 15 /158. RY*( 1) C 6 1.15 1.72 0.040 20. BD ( 1) C 7 - H 15 /202. RY*( 1) C 8 1.74 1.74 0.049 20. BD ( 1) C 7 - H 15 /391. BD*( 1) C 5 - C 6 3.25 1.10 0.053 20. BD ( 1) C 7 - H 15 /395. BD*( 1) C 6 - H 16 0.50 0.96 0.020 20. BD ( 1) C 7 - H 15 /396. BD*( 1) C 7 - C 8 1.57 1.14 0.038 20. BD ( 1) C 7 - H 15 /399. BD*( 1) C 8 - C 9 5.28 0.92 0.062 20. BD ( 1) C 7 - H 15 /400. BD*( 1) C 8 - H 14 0.63 0.96 0.022 21. BD ( 1) C 8 - C 9 /115. RY*( 2) C 4 0.72 1.76 0.032 21. BD ( 1) C 8 - C 9 /180. RY*( 1) C 7 1.30 1.93 0.045 21. BD ( 1) C 8 - C 9 /181. RY*( 2) C 7 1.72 2.05 0.053 21. BD ( 1) C 8 - C 9 /251. RY*( 1) N 11 0.89 1.69 0.035 21. BD ( 1) C 8 - C 9 /386. BD*( 1) N 3 - C 4 2.63 1.17 0.050 21. BD ( 1) C 8 - C 9 /390. BD*( 1) C 4 - C 9 1.41 1.03 0.034 21. BD ( 1) C 8 - C 9 /396. BD*( 1) C 7 - C 8 1.76 1.31 0.043 21. BD ( 1) C 8 - C 9 /398. BD*( 1) C 7 - H 15 2.79 1.13 0.050 21. BD ( 1) C 8 - C 9 /401. BD*( 1) C 9 - H 10 0.83 1.03 0.026 21. BD ( 1) C 8 - C 9 /405. BD*( 1) N 11 - O 13 2.01 1.07 0.042 22. BD ( 1) C 8 - H 14 /180. RY*( 1) C 7 1.61 1.77 0.048 22. BD ( 1) C 8 - H 14 /182. RY*( 3) C 7 0.61 2.16 0.033 22. BD ( 1) C 8 - H 14 /224. RY*( 1) C 9 0.68 1.42 0.028 22. BD ( 1) C 8 - H 14 /322. RY*( 1) H 15 0.51 1.87 0.028 22. BD ( 1) C 8 - H 14 /390. BD*( 1) C 4 - C 9 3.43 0.87 0.049 22. BD ( 1) C 8 - H 14 /394. BD*( 1) C 6 - C 7 4.62 1.02 0.061 22. BD ( 1) C 8 - H 14 /396. BD*( 1) C 7 - C 8 1.36 1.16 0.035 22. BD ( 1) C 8 - H 14 /398. BD*( 1) C 7 - H 15 0.75 0.97 0.024 22. BD ( 1) C 8 - H 14 /402. BD*( 1) C 9 - N 11 0.83 0.69 0.022 23. BD ( 1) C 9 - H 10 /203. RY*( 2) C 8 0.63 1.40 0.027 23. BD ( 1) C 9 - H 10 /387. BD*( 2) N 3 - C 4 7.23 0.48 0.058 23. BD ( 1) C 9 - H 10 /389. BD*( 1) C 4 - C 5 1.05 1.04 0.030 23. BD ( 1) C 9 - H 10 /396. BD*( 1) C 7 - C 8 0.83 1.17 0.028 23. BD ( 1) C 9 - H 10 /397. BD*( 2) C 7 - C 8 5.55 0.57 0.051 23. BD ( 1) C 9 - H 10 /399. BD*( 1) C 8 - C 9 0.55 0.94 0.021 23. BD ( 1) C 9 - H 10 /401. BD*( 1) C 9 - H 10 0.55 0.89 0.020 23. BD ( 1) C 9 - H 10 /403. BD*( 1) N 11 - O 12 1.69 0.99 0.037 23. BD ( 1) C 9 - H 10 /404. BD*( 2) N 11 - O 12 3.42 0.41 0.038 24. BD ( 1) C 9 - N 11 / 45. LP ( 3) O 13 0.67 0.46 0.029 24. BD ( 1) C 9 - N 11 /273. RY*( 1) O 12 1.91 1.58 0.049 24. BD ( 1) C 9 - N 11 /295. RY*( 1) O 13 1.93 1.57 0.050 24. BD ( 1) C 9 - N 11 /387. BD*( 2) N 3 - C 4 1.14 0.70 0.028 24. BD ( 1) C 9 - N 11 /389. BD*( 1) C 4 - C 5 1.05 1.26 0.032 24. BD ( 1) C 9 - N 11 /396. BD*( 1) C 7 - C 8 0.90 1.38 0.031 24. BD ( 1) C 9 - N 11 /397. BD*( 2) C 7 - C 8 0.91 0.79 0.024 25. BD ( 1) N 11 - O 12 /224. RY*( 1) C 9 0.77 2.02 0.035 25. BD ( 1) N 11 - O 12 /251. RY*( 1) N 11 0.76 2.13 0.036 26. BD ( 2) N 11 - O 12 / 45. LP ( 3) O 13 18.09 0.18 0.095 26. BD ( 2) N 11 - O 12 /296. RY*( 2) O 13 1.22 1.39 0.037 26. BD ( 2) N 11 - O 12 /390. BD*( 1) C 4 - C 9 0.97 0.82 0.025 26. BD ( 2) N 11 - O 12 /401. BD*( 1) C 9 - H 10 1.09 0.82 0.027 26. BD ( 2) N 11 - O 12 /404. BD*( 2) N 11 - O 12 6.16 0.35 0.048 26. BD ( 2) N 11 - O 12 /405. BD*( 1) N 11 - O 13 1.71 0.86 0.035 27. BD ( 1) N 11 - O 13 / 45. LP ( 3) O 13 9.62 0.78 0.144 27. BD ( 1) N 11 - O 13 /224. RY*( 1) C 9 1.26 1.97 0.044 27. BD ( 1) N 11 - O 13 /251. RY*( 1) N 11 0.69 2.07 0.034 27. BD ( 1) N 11 - O 13 /404. BD*( 2) N 11 - O 12 0.58 0.95 0.024 28. CR ( 1) C 1 / 71. RY*( 2) C 2 0.69 11.70 0.080 28. CR ( 1) C 1 /364. RY*( 1) H 20 0.64 11.08 0.075 28. CR ( 1) C 1 /384. BD*( 1) C 2 - O 19 0.69 10.66 0.077 29. CR ( 1) C 2 / 49. RY*( 2) C 1 0.56 11.34 0.071 29. CR ( 1) C 2 /386. BD*( 1) N 3 - C 4 1.03 10.66 0.094 30. CR ( 1) N 3 / 71. RY*( 2) C 2 1.45 15.89 0.136 30. CR ( 1) N 3 /115. RY*( 2) C 4 2.73 15.28 0.182 30. CR ( 1) N 3 /117. RY*( 4) C 4 0.67 15.59 0.091 30. CR ( 1) N 3 /337. RY*( 1) H 18 0.88 16.01 0.106 30. CR ( 1) N 3 /389. BD*( 1) C 4 - C 5 0.67 14.71 0.089 31. CR ( 1) C 4 /137. RY*( 2) C 5 1.37 11.39 0.112 31. CR ( 1) C 4 /225. RY*( 2) C 9 0.87 11.12 0.088 31. CR ( 1) C 4 /383. BD*( 1) C 2 - N 3 1.17 10.47 0.102 31. CR ( 1) C 4 /391. BD*( 1) C 5 - C 6 0.54 10.73 0.068 32. CR ( 1) C 5 /114. RY*( 1) C 4 0.88 11.39 0.090 32. CR ( 1) C 5 /115. RY*( 2) C 4 1.13 11.12 0.100 32. CR ( 1) C 5 /159. RY*( 2) C 6 1.65 11.42 0.123 32. CR ( 1) C 5 /332. RY*( 1) H 17 0.69 11.51 0.080 32. CR ( 1) C 5 /386. BD*( 1) N 3 - C 4 0.68 10.53 0.076 32. CR ( 1) C 5 /390. BD*( 1) C 4 - C 9 0.73 10.39 0.079 32. CR ( 1) C 5 /394. BD*( 1) C 6 - C 7 0.81 10.54 0.083 33. CR ( 1) C 6 /137. RY*( 2) C 5 1.46 11.32 0.115 33. CR ( 1) C 6 /181. RY*( 2) C 7 1.18 11.44 0.104 33. CR ( 1) C 6 /389. BD*( 1) C 4 - C 5 0.81 10.58 0.083 33. CR ( 1) C 6 /396. BD*( 1) C 7 - C 8 0.54 10.70 0.068 34. CR ( 1) C 7 /159. RY*( 2) C 6 1.12 11.42 0.101 34. CR ( 1) C 7 /202. RY*( 1) C 8 0.52 11.27 0.069 34. CR ( 1) C 7 /203. RY*( 2) C 8 0.64 10.90 0.074 34. CR ( 1) C 7 /204. RY*( 3) C 8 1.35 11.04 0.109 34. CR ( 1) C 7 /391. BD*( 1) C 5 - C 6 0.58 10.63 0.071 34. CR ( 1) C 7 /396. BD*( 1) C 7 - C 8 0.71 10.67 0.078 34. CR ( 1) C 7 /399. BD*( 1) C 8 - C 9 0.82 10.44 0.083 35. CR ( 1) C 8 /181. RY*( 2) C 7 1.97 11.42 0.134 35. CR ( 1) C 8 /224. RY*( 1) C 9 1.17 10.96 0.101 35. CR ( 1) C 8 /317. RY*( 1) H 14 0.54 11.40 0.070 35. CR ( 1) C 8 /394. BD*( 1) C 6 - C 7 0.83 10.56 0.084 35. CR ( 1) C 8 /396. BD*( 1) C 7 - C 8 0.71 10.69 0.078 36. CR ( 1) C 9 /114. RY*( 1) C 4 1.17 11.48 0.104 36. CR ( 1) C 9 /203. RY*( 2) C 8 0.61 11.00 0.073 36. CR ( 1) C 9 /246. RY*( 1) H 10 0.52 11.15 0.068 36. CR ( 1) C 9 /401. BD*( 1) C 9 - H 10 0.62 10.48 0.072 36. CR ( 1) C 9 /402. BD*( 1) C 9 - N 11 0.91 10.30 0.090 37. CR ( 1) N 11 / 45. LP ( 3) O 13 0.60 14.12 0.155 37. CR ( 1) N 11 /225. RY*( 2) C 9 0.50 15.39 0.079 37. CR ( 1) N 11 /277. RY*( 5) O 12 0.54 15.76 0.082 38. CR ( 1) O 12 /251. RY*( 1) N 11 3.47 19.95 0.236 38. CR ( 1) O 12 /252. RY*( 2) N 11 0.84 20.24 0.117 38. CR ( 1) O 12 /402. BD*( 1) C 9 - N 11 0.85 19.10 0.118 38. CR ( 1) O 12 /405. BD*( 1) N 11 - O 13 0.84 19.33 0.117 39. CR ( 1) O 13 / 45. LP ( 3) O 13 0.95 18.66 0.225 39. CR ( 1) O 13 /251. RY*( 1) N 11 2.95 19.95 0.217 39. CR ( 1) O 13 /252. RY*( 2) N 11 0.75 20.24 0.110 39. CR ( 1) O 13 /254. RY*( 4) N 11 0.61 20.64 0.100 39. CR ( 1) O 13 /402. BD*( 1) C 9 - N 11 0.83 19.11 0.116 39. CR ( 1) O 13 /403. BD*( 1) N 11 - O 12 0.90 19.40 0.120 40. CR ( 1) O 19 / 70. RY*( 1) C 2 7.20 19.91 0.339 40. CR ( 1) O 19 /379. BD*( 1) C 1 - C 2 0.78 19.24 0.111 41. LP ( 1) O 12 /251. RY*( 1) N 11 7.34 1.81 0.103 41. LP ( 1) O 12 /252. RY*( 2) N 11 0.88 2.10 0.039 41. LP ( 1) O 12 /254. RY*( 4) N 11 1.87 2.50 0.061 41. LP ( 1) O 12 /255. RY*( 5) N 11 0.53 3.08 0.036 41. LP ( 1) O 12 /402. BD*( 1) C 9 - N 11 3.21 0.96 0.051 41. LP ( 1) O 12 /405. BD*( 1) N 11 - O 13 3.53 1.19 0.059 42. LP ( 2) O 12 /251. RY*( 1) N 11 0.70 1.30 0.028 42. LP ( 2) O 12 /252. RY*( 2) N 11 2.06 1.59 0.053 42. LP ( 2) O 12 /254. RY*( 4) N 11 0.59 1.99 0.031 42. LP ( 2) O 12 /255. RY*( 5) N 11 0.65 2.58 0.038 42. LP ( 2) O 12 /397. BD*( 2) C 7 - C 8 1.35 0.33 0.019 42. LP ( 2) O 12 /402. BD*( 1) C 9 - N 11 20.93 0.46 0.087 42. LP ( 2) O 12 /404. BD*( 2) N 11 - O 12 0.72 0.17 0.011 42. LP ( 2) O 12 /405. BD*( 1) N 11 - O 13 21.61 0.68 0.109 43. LP ( 1) O 13 / 45. LP ( 3) O 13 3.05 0.52 0.065 43. LP ( 1) O 13 /251. RY*( 1) N 11 5.66 1.81 0.091 43. LP ( 1) O 13 /252. RY*( 2) N 11 0.79 2.10 0.037 43. LP ( 1) O 13 /254. RY*( 4) N 11 1.59 2.50 0.057 43. LP ( 1) O 13 /255. RY*( 5) N 11 0.95 3.09 0.049 43. LP ( 1) O 13 /388. BD*( 1) N 3 - H 18 2.65 1.19 0.050 43. LP ( 1) O 13 /402. BD*( 1) C 9 - N 11 4.00 0.97 0.057 43. LP ( 1) O 13 /403. BD*( 1) N 11 - O 12 2.69 1.26 0.052 44. LP ( 2) O 13 / 45. LP ( 3) O 13 0.65 0.01 0.004 44. LP ( 2) O 13 /251. RY*( 1) N 11 0.97 1.31 0.033 44. LP ( 2) O 13 /252. RY*( 2) N 11 1.32 1.60 0.042 44. LP ( 2) O 13 /254. RY*( 4) N 11 1.01 2.00 0.041 44. LP ( 2) O 13 /255. RY*( 5) N 11 0.54 2.59 0.034 44. LP ( 2) O 13 /388. BD*( 1) N 3 - H 18 5.54 0.68 0.056 44. LP ( 2) O 13 /399. BD*( 1) C 8 - C 9 0.82 0.71 0.022 44. LP ( 2) O 13 /402. BD*( 1) C 9 - N 11 14.43 0.47 0.074 44. LP ( 2) O 13 /403. BD*( 1) N 11 - O 12 20.10 0.76 0.112 45. LP ( 3) O 13 /253. RY*( 3) N 11 2.76 2.13 0.081 45. LP ( 3) O 13 /263. RY*( 13) N 11 0.69 2.37 0.043 45. LP ( 3) O 13 /388. BD*( 1) N 3 - H 18 0.87 0.67 0.025 45. LP ( 3) O 13 /403. BD*( 1) N 11 - O 12 0.87 0.75 0.026 45. LP ( 3) O 13 /404. BD*( 2) N 11 - O 12 166.01 0.17 0.150 45. LP ( 3) O 13 /405. BD*( 1) N 11 - O 13 22.69 0.68 0.126 46. LP ( 1) O 19 / 70. RY*( 1) C 2 18.05 1.76 0.159 46. LP ( 1) O 19 / 84. RY*( 15) C 2 1.21 4.45 0.066 46. LP ( 1) O 19 /379. BD*( 1) C 1 - C 2 2.31 1.09 0.045 46. LP ( 1) O 19 /383. BD*( 1) C 2 - N 3 1.04 1.00 0.029 46. LP ( 1) O 19 /393. BD*( 1) C 5 - H 17 0.83 1.13 0.027 47. LP ( 2) O 19 / 71. RY*( 2) C 2 0.85 1.95 0.038 47. LP ( 2) O 19 / 72. RY*( 3) C 2 1.49 2.57 0.057 47. LP ( 2) O 19 /379. BD*( 1) C 1 - C 2 18.38 0.67 0.102 47. LP ( 2) O 19 /383. BD*( 1) C 2 - N 3 38.16 0.58 0.133 47. LP ( 2) O 19 /393. BD*( 1) C 5 - H 17 1.16 0.71 0.027 383. BD*( 1) C 2 - N 3 / 71. RY*( 2) C 2 1.63 1.37 0.167 383. BD*( 1) C 2 - N 3 / 94. RY*( 3) N 3 0.87 0.91 0.101 383. BD*( 1) C 2 - N 3 / 97. RY*( 6) N 3 0.55 1.21 0.093 383. BD*( 1) C 2 - N 3 /380. BD*( 1) C 1 - H 20 0.74 0.13 0.035 383. BD*( 1) C 2 - N 3 /386. BD*( 1) N 3 - C 4 1.96 0.17 0.060 383. BD*( 1) C 2 - N 3 /388. BD*( 1) N 3 - H 18 0.86 0.06 0.023 383. BD*( 1) C 2 - N 3 /389. BD*( 1) C 4 - C 5 1.20 0.19 0.050 383. BD*( 1) C 2 - N 3 /390. BD*( 1) C 4 - C 9 7.58 0.03 0.047 385. BD*( 2) C 2 - O 19 / 78. RY*( 9) C 2 0.93 1.17 0.108 385. BD*( 2) C 2 - O 19 /344. RY*( 3) O 19 0.65 0.69 0.069 385. BD*( 2) C 2 - O 19 /381. BD*( 1) C 1 - H 21 0.63 0.40 0.051 385. BD*( 2) C 2 - O 19 /382. BD*( 1) C 1 - H 22 0.61 0.40 0.050 387. BD*( 2) N 3 - C 4 / 93. RY*( 2) N 3 1.62 0.68 0.064 387. BD*( 2) N 3 - C 4 /116. RY*( 3) C 4 1.96 1.97 0.121 387. BD*( 2) N 3 - C 4 /385. BD*( 2) C 2 - O 19 14.53 0.07 0.055 387. BD*( 2) N 3 - C 4 /392. BD*( 2) C 5 - C 6 30.16 0.08 0.081 387. BD*( 2) N 3 - C 4 /401. BD*( 1) C 9 - H 10 1.90 0.40 0.053 387. BD*( 2) N 3 - C 4 /402. BD*( 1) C 9 - N 11 4.45 0.21 0.052 392. BD*( 2) C 5 - C 6 /165. RY*( 8) C 6 0.51 1.61 0.094 392. BD*( 2) C 5 - C 6 /397. BD*( 2) C 7 - C 8 56.79 0.01 0.076 402. BD*( 1) C 9 - N 11 /226. RY*( 3) C 9 0.88 1.31 0.112 402. BD*( 1) C 9 - N 11 /254. RY*( 4) N 11 0.50 1.53 0.091 402. BD*( 1) C 9 - N 11 /257. RY*( 7) N 11 1.42 1.28 0.141 402. BD*( 1) C 9 - N 11 /401. BD*( 1) C 9 - H 10 0.59 0.19 0.033 404. BD*( 2) N 11 - O 12 /253. RY*( 3) N 11 2.53 1.97 0.120 404. BD*( 2) N 11 - O 12 /274. RY*( 2) O 12 2.57 1.07 0.090 404. BD*( 2) N 11 - O 12 /293. RY*( 21) O 12 0.55 1.75 0.053 404. BD*( 2) N 11 - O 12 /296. RY*( 2) O 13 0.88 1.03 0.052 404. BD*( 2) N 11 - O 12 /390. BD*( 1) C 4 - C 9 0.79 0.47 0.032 404. BD*( 2) N 11 - O 12 /401. BD*( 1) C 9 - H 10 0.66 0.47 0.030 404. BD*( 2) N 11 - O 12 /403. BD*( 1) N 11 - O 12 1.86 0.58 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H9N2O3) 1. BD ( 1) C 1 - C 2 1.98539 -0.83022 386(v),384(g),92(v),342(v) 2. BD ( 1) C 1 - H 20 1.98238 -0.66000 383(v),384(v) 3. BD ( 1) C 1 - H 21 1.96485 -0.66596 385(v),384(v) 4. BD ( 1) C 1 - H 22 1.96505 -0.66654 385(v),384(v) 5. BD ( 1) C 2 - N 3 1.98562 -0.95529 390(v),114(v),386(g),115(v) 48(v),342(v),380(v) 6. BD ( 1) C 2 - O 19 1.99529 -1.29106 70(g),379(g),388(v),92(v) 7. BD ( 2) C 2 - O 19 1.97918 -0.56449 387(v),381(v),382(v) 8. BD ( 1) N 3 - C 4 1.98883 -1.08906 389(g),70(v),383(g),391(v) 224(v),388(g),399(v),390(g) 136(v),379(v) 9. BD ( 2) N 3 - C 4 1.90677 -0.56102 385(v),392(v),402(v),401(v) 45(r),387(g),73(v) 10. BD ( 1) N 3 - H 18 1.97998 -0.85768 389(v),384(v),114(v),386(g) 72(v),71(v),45(r) 11. BD ( 1) C 4 - C 5 1.97446 -0.91328 388(v),391(g),386(g),395(v) 158(v),390(g),159(v),224(v) 402(v),92(v),393(g),95(v) 12. BD ( 1) C 4 - C 9 1.96571 -0.86725 383(v),393(v),404(v),400(v) 92(v),136(v),389(g),399(g) 202(v),256(v),403(v),386(g) 137(v),401(g) 13. BD ( 1) C 5 - C 6 1.98071 -0.92054 386(v),389(g),114(v),394(g) 398(v),393(g),180(v),181(v) 395(g) 14. BD ( 2) C 5 - C 6 1.63919 -0.45309 387(v),397(v),392(g) 15. BD ( 1) C 5 - H 17 1.97117 -0.69892 390(v),394(v),391(g),115(v) 158(v),118(v),389(g),395(v) 159(v) 16. BD ( 1) C 6 - C 7 1.98055 -0.87477 400(v),396(g),393(v),137(v) 391(g),204(v),203(v),202(v) 136(v),398(g) 17. BD ( 1) C 6 - H 16 1.97822 -0.70795 389(v),396(v),136(v),180(v) 393(v),391(g),398(v) 18. BD ( 1) C 7 - C 8 1.98167 -0.93712 394(g),225(v),395(v),158(v) 398(g),399(g),400(g),402(v) 159(v) 19. BD ( 2) C 7 - C 8 1.79282 -0.46137 392(v),402(v),401(v),161(v) 20. BD ( 1) C 7 - H 15 1.97567 -0.69728 399(v),391(v),202(v),396(g) 158(v),400(v) 21. BD ( 1) C 8 - C 9 1.97669 -0.86561 398(v),386(v),405(v),396(g) 181(v),390(g),180(v),251(v) 401(g),115(v) 22. BD ( 1) C 8 - H 14 1.97354 -0.70981 394(v),390(v),180(v),396(g) 402(v),398(v),224(v),182(v) 322(r) 23. BD ( 1) C 9 - H 10 1.91469 -0.71896 387(v),397(v),404(v),403(v) 389(v),396(v),203(v),401(g) 399(g) 24. BD ( 1) C 9 - N 11 1.97342 -0.93431 45(v),295(v),273(v),387(v) 389(v),397(v),396(v),402(g) 25. BD ( 1) N 11 - O 12 1.99552 -1.30764 251(g),224(v),45(v) 26. BD ( 2) N 11 - O 12 1.98529 -0.65716 45(v),404(g),405(g),296(v) 401(v),390(v) 27. BD ( 1) N 11 - O 13 1.98927 -1.25241 45(g),224(v),404(g),251(g) 405(g) 28. CR ( 1) C 1 1.99925 -10.19064 384(v),71(v),364(v) 29. CR ( 1) C 2 1.99943 -10.35223 386(v),49(v) 30. CR ( 1) N 3 1.99919 -14.38930 115(v),71(v),337(v),389(v) 117(v) 31. CR ( 1) C 4 1.99911 -10.33250 137(v),383(v),225(v),391(v) 32. CR ( 1) C 5 1.99902 -10.22446 159(v),115(v),114(v),394(v) 390(v),332(v),386(v) 33. CR ( 1) C 6 1.99918 -10.25664 137(v),181(v),389(v),396(v) 34. CR ( 1) C 7 1.99908 -10.22343 204(v),159(v),399(v),396(g) 203(v),391(v),202(v) 35. CR ( 1) C 8 1.99909 -10.24316 181(v),224(v),394(v),396(g) 317(v) 36. CR ( 1) C 9 1.99893 -10.31775 114(v),402(g),401(g),203(v) 246(v) 37. CR ( 1) N 11 1.99955 -14.59688 45(v),277(v),225(v) 38. CR ( 1) O 12 1.99977 -19.12573 251(v),402(v),405(v),252(v) 39. CR ( 1) O 13 1.99977 -19.13343 45(g),251(v),403(v),402(v) 252(v),254(v) 40. CR ( 1) O 19 1.99972 -19.01640 70(v),379(v) 41. LP ( 1) O 12 1.97755 -0.98525 251(v),405(v),402(v),254(v) 252(v),255(v) 42. LP ( 2) O 12 1.86766 -0.47814 45(r),405(v),402(v),252(v) 397(r),404(g),251(v),255(v) 254(v) 43. LP ( 1) O 13 1.97326 -0.99189 45(g),251(v),402(v),403(v) 388(r),254(v),255(v),252(v) 44. LP ( 2) O 13 1.87337 -0.48779 403(v),402(v),388(r),45(g) 252(v),254(v),251(v),399(r) 255(v) 45. LP ( 3) O 13 1.43737 -0.47528 404(v),405(g),253(v),388(r) 403(v),263(v) 46. LP ( 1) O 19 1.97624 -0.86293 70(v),379(v),84(v),383(v) 393(r) 47. LP ( 2) O 19 1.84630 -0.44137 383(v),379(v),72(v),393(r) 71(v) 48. RY*( 1) C 1 0.00175 0.62157 49. RY*( 2) C 1 0.00081 0.98605 50. RY*( 3) C 1 0.00034 0.62742 51. RY*( 4) C 1 0.00029 1.07641 52. RY*( 5) C 1 0.00023 0.75312 53. RY*( 6) C 1 0.00019 0.69958 54. RY*( 7) C 1 0.00010 1.86101 55. RY*( 8) C 1 0.00004 1.47059 56. RY*( 9) C 1 0.00003 0.77734 57. RY*( 10) C 1 0.00001 0.96997 58. RY*( 11) C 1 0.00001 0.55624 59. RY*( 12) C 1 0.00000 2.83712 60. RY*( 13) C 1 0.00001 0.79628 61. RY*( 14) C 1 0.00000 3.27975 62. RY*( 15) C 1 0.00000 2.91390 63. RY*( 16) C 1 0.00000 2.97806 64. RY*( 17) C 1 0.00000 1.00354 65. RY*( 18) C 1 0.00000 2.63340 66. RY*( 19) C 1 0.00000 22.79433 67. RY*( 20) C 1 0.00000 3.05905 68. RY*( 21) C 1 0.00001 1.53136 69. RY*( 22) C 1 0.00000 2.80112 70. RY*( 1) C 2 0.01704 0.89237 71. RY*( 2) C 2 0.00538 1.50561 72. RY*( 3) C 2 0.00225 2.13085 73. RY*( 4) C 2 0.00162 1.79617 74. RY*( 5) C 2 0.00103 1.43295 75. RY*( 6) C 2 0.00063 1.71083 76. RY*( 7) C 2 0.00052 1.89691 77. RY*( 8) C 2 0.00024 2.37102 78. RY*( 9) C 2 0.00016 1.00398 79. RY*( 10) C 2 0.00006 4.40151 80. RY*( 11) C 2 0.00005 2.33755 81. RY*( 12) C 2 0.00004 6.20375 82. RY*( 13) C 2 0.00001 2.10389 83. RY*( 14) C 2 0.00001 3.12193 84. RY*( 15) C 2 0.00001 3.58970 85. RY*( 16) C 2 0.00000 2.62540 86. RY*( 17) C 2 0.00000 2.33919 87. RY*( 18) C 2 0.00000 2.65225 88. RY*( 19) C 2 0.00001 0.84912 89. RY*( 20) C 2 0.00000 3.13256 90. RY*( 21) C 2 0.00000 11.16207 91. RY*( 22) C 2 0.00001 2.83650 92. RY*( 1) N 3 0.00512 1.07583 93. RY*( 2) N 3 0.00343 0.44244 94. RY*( 3) N 3 0.00251 1.04858 95. RY*( 4) N 3 0.00075 1.95413 96. RY*( 5) N 3 0.00054 1.32403 97. RY*( 6) N 3 0.00037 1.34113 98. RY*( 7) N 3 0.00032 1.63460 99. RY*( 8) N 3 0.00025 1.10731 100. RY*( 9) N 3 0.00019 1.40227 101. RY*( 10) N 3 0.00012 1.34075 102. RY*( 11) N 3 0.00010 1.93754 103. RY*( 12) N 3 0.00008 1.73886 104. RY*( 13) N 3 0.00006 3.48871 105. RY*( 14) N 3 0.00006 2.47078 106. RY*( 15) N 3 0.00001 2.88230 107. RY*( 16) N 3 0.00001 3.16675 108. RY*( 17) N 3 0.00000 3.67445 109. RY*( 18) N 3 0.00000 4.49026 110. RY*( 19) N 3 0.00001 4.11663 111. RY*( 20) N 3 0.00001 4.63028 112. RY*( 21) N 3 0.00000 34.95827 113. RY*( 22) N 3 0.00000 4.64625 114. RY*( 1) C 4 0.00658 1.16579 115. RY*( 2) C 4 0.00459 0.89503 116. RY*( 3) C 4 0.00217 1.73824 117. RY*( 4) C 4 0.00146 1.19868 118. RY*( 5) C 4 0.00108 1.83553 119. RY*( 6) C 4 0.00081 1.93603 120. RY*( 7) C 4 0.00055 1.48991 121. RY*( 8) C 4 0.00045 2.09021 122. RY*( 9) C 4 0.00025 1.57580 123. RY*( 10) C 4 0.00018 1.83356 124. RY*( 11) C 4 0.00016 2.45609 125. RY*( 12) C 4 0.00012 1.76014 126. RY*( 13) C 4 0.00009 1.99085 127. RY*( 14) C 4 0.00007 3.96451 128. RY*( 15) C 4 0.00006 1.80032 129. RY*( 16) C 4 0.00005 1.39875 130. RY*( 17) C 4 0.00005 2.76102 131. RY*( 18) C 4 0.00002 2.72453 132. RY*( 19) C 4 0.00003 3.45772 133. RY*( 20) C 4 0.00000 2.63335 134. RY*( 21) C 4 0.00000 2.99151 135. RY*( 22) C 4 0.00001 16.15396 136. RY*( 1) C 5 0.00577 1.07226 137. RY*( 2) C 5 0.00304 1.06211 138. RY*( 3) C 5 0.00098 0.68168 139. RY*( 4) C 5 0.00091 0.96654 140. RY*( 5) C 5 0.00047 1.89538 141. RY*( 6) C 5 0.00027 1.43494 142. RY*( 7) C 5 0.00024 1.62561 143. RY*( 8) C 5 0.00020 1.34045 144. RY*( 9) C 5 0.00010 1.61562 145. RY*( 10) C 5 0.00008 1.65124 146. RY*( 11) C 5 0.00008 1.13927 147. RY*( 12) C 5 0.00006 1.70397 148. RY*( 13) C 5 0.00004 4.17152 149. RY*( 14) C 5 0.00002 2.24606 150. RY*( 15) C 5 0.00002 3.01128 151. RY*( 16) C 5 0.00001 2.74038 152. RY*( 17) C 5 0.00001 1.45286 153. RY*( 18) C 5 0.00001 2.23556 154. RY*( 19) C 5 0.00001 4.82376 155. RY*( 20) C 5 0.00000 16.19513 156. RY*( 21) C 5 0.00000 2.77736 157. RY*( 22) C 5 0.00000 3.29337 158. RY*( 1) C 6 0.00616 1.02224 159. RY*( 2) C 6 0.00208 1.19780 160. RY*( 3) C 6 0.00074 1.20313 161. RY*( 4) C 6 0.00066 1.46614 162. RY*( 5) C 6 0.00064 1.76327 163. RY*( 6) C 6 0.00019 2.56061 164. RY*( 7) C 6 0.00013 1.79129 165. RY*( 8) C 6 0.00011 1.45224 166. RY*( 9) C 6 0.00007 2.04520 167. RY*( 10) C 6 0.00004 2.72812 168. RY*( 11) C 6 0.00003 1.91941 169. RY*( 12) C 6 0.00002 1.78282 170. RY*( 13) C 6 0.00000 18.40993 171. RY*( 14) C 6 0.00001 3.12661 172. RY*( 15) C 6 0.00000 0.51602 173. RY*( 16) C 6 0.00001 1.76641 174. RY*( 17) C 6 0.00001 1.48139 175. RY*( 18) C 6 0.00000 2.96290 176. RY*( 19) C 6 0.00000 2.23364 177. RY*( 20) C 6 0.00001 2.41616 178. RY*( 21) C 6 0.00001 1.53252 179. RY*( 22) C 6 0.00000 2.98611 180. RY*( 1) C 7 0.00646 1.06249 181. RY*( 2) C 7 0.00238 1.18163 182. RY*( 3) C 7 0.00073 1.45334 183. RY*( 4) C 7 0.00066 1.09012 184. RY*( 5) C 7 0.00061 1.13685 185. RY*( 6) C 7 0.00020 1.66663 186. RY*( 7) C 7 0.00017 1.32428 187. RY*( 8) C 7 0.00011 1.46322 188. RY*( 9) C 7 0.00007 1.66935 189. RY*( 10) C 7 0.00004 3.62294 190. RY*( 11) C 7 0.00004 2.02132 191. RY*( 12) C 7 0.00003 4.15330 192. RY*( 13) C 7 0.00001 4.31371 193. RY*( 14) C 7 0.00000 15.31681 194. RY*( 15) C 7 0.00000 2.08474 195. RY*( 16) C 7 0.00000 2.65437 196. RY*( 17) C 7 0.00000 1.54091 197. RY*( 18) C 7 0.00001 2.25385 198. RY*( 19) C 7 0.00001 1.78443 199. RY*( 20) C 7 0.00000 0.78331 200. RY*( 21) C 7 0.00000 2.60547 201. RY*( 22) C 7 0.00000 3.04947 202. RY*( 1) C 8 0.00538 1.04655 203. RY*( 2) C 8 0.00341 0.67753 204. RY*( 3) C 8 0.00195 0.81914 205. RY*( 4) C 8 0.00073 1.16624 206. RY*( 5) C 8 0.00049 1.30250 207. RY*( 6) C 8 0.00043 1.25148 208. RY*( 7) C 8 0.00028 1.44743 209. RY*( 8) C 8 0.00023 2.40888 210. RY*( 9) C 8 0.00013 1.84988 211. RY*( 10) C 8 0.00009 2.23412 212. RY*( 11) C 8 0.00006 2.11621 213. RY*( 12) C 8 0.00003 1.49404 214. RY*( 13) C 8 0.00004 2.46368 215. RY*( 14) C 8 0.00004 2.16455 216. RY*( 15) C 8 0.00001 0.95114 217. RY*( 16) C 8 0.00000 2.92548 218. RY*( 17) C 8 0.00000 19.49205 219. RY*( 18) C 8 0.00001 2.72985 220. RY*( 19) C 8 0.00000 2.65742 221. RY*( 20) C 8 0.00001 2.11795 222. RY*( 21) C 8 0.00000 2.44302 223. RY*( 22) C 8 0.00000 3.20919 224. RY*( 1) C 9 0.00808 0.71413 225. RY*( 2) C 9 0.00346 0.78841 226. RY*( 3) C 9 0.00167 1.28331 227. RY*( 4) C 9 0.00133 0.63969 228. RY*( 5) C 9 0.00086 1.22315 229. RY*( 6) C 9 0.00065 1.70515 230. RY*( 7) C 9 0.00043 1.73772 231. RY*( 8) C 9 0.00037 1.46891 232. RY*( 9) C 9 0.00032 1.63854 233. RY*( 10) C 9 0.00025 1.83630 234. RY*( 11) C 9 0.00021 0.99645 235. RY*( 12) C 9 0.00015 2.29878 236. RY*( 13) C 9 0.00011 2.39002 237. RY*( 14) C 9 0.00011 1.74286 238. RY*( 15) C 9 0.00004 2.58156 239. RY*( 16) C 9 0.00003 2.50205 240. RY*( 17) C 9 0.00002 2.77383 241. RY*( 18) C 9 0.00002 2.86222 242. RY*( 19) C 9 0.00001 1.67684 243. RY*( 20) C 9 0.00000 21.29914 244. RY*( 21) C 9 0.00000 2.55281 245. RY*( 22) C 9 0.00000 3.06244 246. RY*( 1) H 10 0.00125 0.83498 247. RY*( 2) H 10 0.00016 2.10551 248. RY*( 3) H 10 0.00011 2.29973 249. RY*( 4) H 10 0.00006 1.83341 250. RY*( 5) H 10 0.00005 2.48485 251. RY*( 1) N 11 0.01698 0.82125 252. RY*( 2) N 11 0.00878 1.10996 253. RY*( 3) N 11 0.00750 1.65936 254. RY*( 4) N 11 0.00400 1.51087 255. RY*( 5) N 11 0.00314 2.09961 256. RY*( 6) N 11 0.00233 0.73979 257. RY*( 7) N 11 0.00068 1.25706 258. RY*( 8) N 11 0.00034 1.40816 259. RY*( 9) N 11 0.00016 1.63216 260. RY*( 10) N 11 0.00010 1.05121 261. RY*( 11) N 11 0.00004 1.85416 262. RY*( 12) N 11 0.00004 1.63321 263. RY*( 13) N 11 0.00002 1.89810 264. RY*( 14) N 11 0.00001 3.67464 265. RY*( 15) N 11 0.00000 33.83635 266. RY*( 16) N 11 0.00000 4.08180 267. RY*( 17) N 11 0.00000 3.69337 268. RY*( 18) N 11 0.00001 4.12451 269. RY*( 19) N 11 0.00000 3.50054 270. RY*( 20) N 11 0.00000 4.52628 271. RY*( 21) N 11 0.00000 3.83010 272. RY*( 22) N 11 0.00001 4.27058 273. RY*( 1) O 12 0.00349 0.64621 274. RY*( 2) O 12 0.00190 0.76204 275. RY*( 3) O 12 0.00071 0.94435 276. RY*( 4) O 12 0.00025 1.70564 277. RY*( 5) O 12 0.00015 1.16537 278. RY*( 6) O 12 0.00011 1.29762 279. RY*( 7) O 12 0.00005 2.63816 280. RY*( 8) O 12 0.00003 1.47056 281. RY*( 9) O 12 0.00003 1.31795 282. RY*( 10) O 12 0.00002 1.26865 283. RY*( 11) O 12 0.00000 4.60296 284. RY*( 12) O 12 0.00000 4.60611 285. RY*( 13) O 12 0.00000 1.35930 286. RY*( 14) O 12 0.00000 6.25812 287. RY*( 15) O 12 0.00001 1.66493 288. RY*( 16) O 12 0.00000 6.52635 289. RY*( 17) O 12 0.00000 4.80722 290. RY*( 18) O 12 0.00000 6.36670 291. RY*( 19) O 12 0.00000 49.23005 292. RY*( 20) O 12 0.00000 6.50005 293. RY*( 21) O 12 0.00000 1.44767 294. RY*( 22) O 12 0.00000 6.41006 295. RY*( 1) O 13 0.00346 0.64022 296. RY*( 2) O 13 0.00177 0.72804 297. RY*( 3) O 13 0.00070 0.97792 298. RY*( 4) O 13 0.00028 1.53948 299. RY*( 5) O 13 0.00015 1.18370 300. RY*( 6) O 13 0.00013 1.19546 301. RY*( 7) O 13 0.00011 1.24362 302. RY*( 8) O 13 0.00006 2.20178 303. RY*( 9) O 13 0.00003 1.28706 304. RY*( 10) O 13 0.00004 2.66804 305. RY*( 11) O 13 0.00000 4.91372 306. RY*( 12) O 13 0.00000 4.65021 307. RY*( 13) O 13 0.00000 49.29892 308. RY*( 14) O 13 0.00000 6.48500 309. RY*( 15) O 13 0.00001 1.54694 310. RY*( 16) O 13 0.00000 6.51430 311. RY*( 17) O 13 0.00001 3.33101 312. RY*( 18) O 13 0.00000 6.42493 313. RY*( 19) O 13 0.00001 1.69290 314. RY*( 20) O 13 0.00000 6.46153 315. RY*( 21) O 13 0.00001 1.72243 316. RY*( 22) O 13 0.00000 6.54382 317. RY*( 1) H 14 0.00068 1.16169 318. RY*( 2) H 14 0.00021 1.80956 319. RY*( 3) H 14 0.00016 1.88241 320. RY*( 4) H 14 0.00004 2.36462 321. RY*( 5) H 14 0.00003 2.40614 322. RY*( 1) H 15 0.00038 1.16486 323. RY*( 2) H 15 0.00019 1.75688 324. RY*( 3) H 15 0.00017 1.92080 325. RY*( 4) H 15 0.00004 2.41821 326. RY*( 5) H 15 0.00003 2.33902 327. RY*( 1) H 16 0.00024 1.27149 328. RY*( 2) H 16 0.00017 1.98220 329. RY*( 3) H 16 0.00014 1.72816 330. RY*( 4) H 16 0.00005 2.40287 331. RY*( 5) H 16 0.00003 2.27587 332. RY*( 1) H 17 0.00116 1.28195 333. RY*( 2) H 17 0.00021 1.81005 334. RY*( 3) H 17 0.00018 1.96484 335. RY*( 4) H 17 0.00004 2.44243 336. RY*( 5) H 17 0.00005 2.29898 337. RY*( 1) H 18 0.00170 1.61775 338. RY*( 2) H 18 0.00043 1.76972 339. RY*( 3) H 18 0.00023 2.45767 340. RY*( 4) H 18 0.00016 1.92523 341. RY*( 5) H 18 0.00004 2.25862 342. RY*( 1) O 19 0.00242 1.00081 343. RY*( 2) O 19 0.00083 1.14868 344. RY*( 3) O 19 0.00079 0.52430 345. RY*( 4) O 19 0.00020 1.16739 346. RY*( 5) O 19 0.00015 1.50935 347. RY*( 6) O 19 0.00009 1.60167 348. RY*( 7) O 19 0.00007 1.46278 349. RY*( 8) O 19 0.00007 2.60400 350. RY*( 9) O 19 0.00002 1.49233 351. RY*( 10) O 19 0.00003 1.66484 352. RY*( 11) O 19 0.00003 3.26871 353. RY*( 12) O 19 0.00000 4.79070 354. RY*( 13) O 19 0.00000 49.20900 355. RY*( 14) O 19 0.00000 5.88963 356. RY*( 15) O 19 0.00000 3.27997 357. RY*( 16) O 19 0.00000 6.32760 358. RY*( 17) O 19 0.00000 1.26707 359. RY*( 18) O 19 0.00000 6.14920 360. RY*( 19) O 19 0.00000 4.87393 361. RY*( 20) O 19 0.00000 6.57406 362. RY*( 21) O 19 0.00001 0.84185 363. RY*( 22) O 19 0.00000 6.58067 364. RY*( 1) H 20 0.00061 0.88816 365. RY*( 2) H 20 0.00014 1.75926 366. RY*( 3) H 20 0.00012 2.03500 367. RY*( 4) H 20 0.00010 2.06828 368. RY*( 5) H 20 0.00003 2.13133 369. RY*( 1) H 21 0.00077 0.57646 370. RY*( 2) H 21 0.00012 1.87349 371. RY*( 3) H 21 0.00011 1.84089 372. RY*( 4) H 21 0.00007 2.09778 373. RY*( 5) H 21 0.00003 2.41577 374. RY*( 1) H 22 0.00073 0.59172 375. RY*( 2) H 22 0.00012 1.84802 376. RY*( 3) H 22 0.00011 1.85485 377. RY*( 4) H 22 0.00008 2.10286 378. RY*( 5) H 22 0.00003 2.41625 379. BD*( 1) C 1 - C 2 0.04559 0.22543 380. BD*( 1) C 1 - H 20 0.00279 0.26092 381. BD*( 1) C 1 - H 21 0.00480 0.23485 382. BD*( 1) C 1 - H 22 0.00478 0.23384 383. BD*( 1) C 2 - N 3 0.12209 0.13419 390(v),386(g),71(g),389(v) 94(g),380(v),388(g),97(g) 384. BD*( 1) C 2 - O 19 0.01416 0.46651 385. BD*( 2) C 2 - O 19 0.14724 -0.16142 387(v),78(g),344(g),381(v) 382(v) 386. BD*( 1) N 3 - C 4 0.02335 0.30409 387. BD*( 2) N 3 - C 4 0.41905 -0.23617 392(v),385(v),402(v),116(g) 401(v),93(g) 388. BD*( 1) N 3 - H 18 0.03562 0.19710 389. BD*( 1) C 4 - C 5 0.02359 0.32469 390. BD*( 1) C 4 - C 9 0.03074 0.16245 391. BD*( 1) C 5 - C 6 0.01352 0.40165 392. BD*( 2) C 5 - C 6 0.14906 -0.15886 397(v),387(v),165(g) 393. BD*( 1) C 5 - H 17 0.01659 0.27115 394. BD*( 1) C 6 - C 7 0.01749 0.31343 395. BD*( 1) C 6 - H 16 0.01102 0.25800 396. BD*( 1) C 7 - C 8 0.01363 0.44652 397. BD*( 2) C 7 - C 8 0.07169 -0.14464 398. BD*( 1) C 7 - H 15 0.01404 0.26073 399. BD*( 1) C 8 - C 9 0.01936 0.21854 400. BD*( 1) C 8 - H 14 0.01226 0.25920 401. BD*( 1) C 9 - H 10 0.01582 0.16656 402. BD*( 1) C 9 - N 11 0.14439 -0.02188 257(g),397(v),387(v),226(g) 401(g) 403. BD*( 1) N 11 - O 12 0.05654 0.26973 404. BD*( 2) N 11 - O 12 0.54078 -0.30690 45(v),274(g),253(g),403(g) 296(v),390(v),401(v),293(g) 405. BD*( 1) N 11 - O 13 0.09943 0.20438 ------------------------------- Total Lewis 91.72478 ( 97.5795%) Valence non-Lewis 2.06944 ( 2.2015%) Rydberg non-Lewis 0.20579 ( 0.2189%) ------------------------------- Total unit 1 94.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C8H9N2O3(1+)\ESSELMAN\13- May-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C8H9 O3N2(+1) ortho nitration arenium acetanilide 2\\1,1\C\C,1,1.497725246\ N,2,1.463613152,1,112.4168982\C,3,1.329496655,2,128.6730601,1,175.8722 496,0\C,4,1.410353081,3,124.4365965,2,0.08646154,0\C,5,1.370075977,4,1 20.1330465,3,-179.2515496,0\C,6,1.435550646,5,123.8279528,4,0.18163958 ,0\C,7,1.340097366,6,119.7433906,5,0.17183079,0\C,4,1.524167136,5,118. 0605963,6,3.7583599,0\H,9,1.099962352,4,106.1481024,5,111.7955355,0\N, 9,1.559023679,4,112.1951592,5,-137.1751336,0\O,11,1.203541876,9,117.46 85364,4,126.460696,0\O,11,1.223978243,9,115.7769769,4,-55.06460066,0\H ,8,1.081763555,9,116.7416712,4,-174.1685789,0\H,7,1.081926668,6,119.38 00115,5,178.7489927,0\H,6,1.084469706,7,118.1820297,8,-178.5200132,0\H ,5,1.077889886,6,120.9438351,7,-178.5921873,0\H,3,1.020813923,4,115.22 10953,5,175.5794372,0\O,2,1.194128512,3,120.713557,4,-4.43866939,0\H,1 ,1.086588131,2,108.8177457,3,179.6947414,0\H,1,1.09380731,2,110.505274 2,3,-59.90712975,0\H,1,1.093767391,2,110.5705057,3,59.32597678,0\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-645.2682355\RMSD=2.782e-09\Dipole=- 0.1417194,-0.9075448,0.9110293\Quadrupole=-6.2361068,-9.6084827,15.844 5894,-3.2234153,7.340757,1.3961275\PG=C01 [X(C8H9N2O3)]\\@ The archive entry for this job was punched. IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 16 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 3.1 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 08:23:42 2026.