Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567513/Gau-19855.inp" -scrdir="/scratch/webmo-5066/567513/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------- #N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------------- 6. 4-aminophenyl acetate NBO (C8H9O2N) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 12 B13 7 A12 8 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 4 A14 9 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.50054 B2 1.35673 B3 1.39299 B4 1.38209 B5 1.38447 B6 1.39416 B7 1.39551 B8 1.38449 B9 1.07952 B10 1.08273 B11 1.39543 B12 1.00729 B13 1.00738 B14 1.08254 B15 1.08132 B16 1.1949 B17 1.08937 B18 1.08837 B19 1.08442 A1 109.96893 A2 119.65811 A3 117.09383 A4 119.99973 A5 120.56393 A6 118.50218 A7 120.41899 A8 120.14112 A9 119.55635 A10 120.64259 A11 114.56101 A12 114.52423 A13 119.61771 A14 119.12482 A15 124.22729 A16 109.18974 A17 109.89492 A18 109.33786 D1 177.89587 D2 -130.08115 D3 -176.26726 D4 -0.14926 D5 0.09728 D6 -0.03714 D7 179.62318 D8 179.29655 D9 177.31224 D10 156.62955 D11 25.92425 D12 179.75344 D13 179.44446 D14 -1.76146 D15 -64.94657 D16 52.8545 D17 174.56752 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 1.500541 3 8 0 1.275158 0.000000 1.963878 4 6 0 1.509881 0.044444 3.336229 5 6 0 2.408598 0.990939 3.790801 6 6 0 2.745400 1.037389 5.132871 7 6 0 2.182748 0.137135 6.036555 8 6 0 1.276794 -0.809651 5.556658 9 6 0 0.941793 -0.861901 4.215218 10 1 0 0.235709 -1.595398 3.856347 11 1 0 0.824979 -1.510136 6.247658 12 7 0 2.471869 0.218055 7.399303 13 1 0 3.361409 0.638920 7.614322 14 1 0 2.336989 -0.641444 7.907124 15 1 0 3.447234 1.781994 5.486253 16 1 0 2.846544 1.682795 3.084550 17 8 0 -0.969090 0.005909 2.199556 18 1 0 0.435675 0.932037 -0.358072 19 1 0 0.617978 -0.815766 -0.370367 20 1 0 -1.018647 -0.096873 -0.359094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500541 0.000000 3 O 2.341547 1.356727 0.000000 4 C 3.662259 2.377281 1.392989 0.000000 5 C 4.599291 3.468226 2.367339 1.382092 0.000000 6 C 5.912678 4.669820 3.644216 2.395907 1.384466 7 C 6.420529 5.035734 4.174833 2.784439 2.413172 8 C 5.758662 4.328721 3.682880 2.390421 2.764300 9 C 4.404306 2.999886 2.433627 1.384488 2.400971 10 H 4.179984 2.854939 2.684621 2.140822 3.378591 11 H 6.480303 5.049378 4.564422 3.370791 3.846995 12 N 7.804317 6.399459 5.569875 4.179010 3.690886 13 H 8.347765 7.006112 6.057077 4.699322 3.956144 14 H 8.270162 6.849618 6.071335 4.695490 4.428760 15 H 6.719962 5.562807 4.505613 3.375651 2.139881 16 H 4.522064 3.666565 2.560656 2.129367 1.081320 17 O 2.403584 1.194903 2.256597 2.727418 3.861492 18 H 1.089368 2.124370 2.639105 3.948367 4.594458 19 H 1.088367 2.132526 2.558527 3.908236 4.877071 20 H 1.084423 2.122561 3.266056 4.479825 5.490990 6 7 8 9 10 6 C 0.000000 7 C 1.394158 0.000000 8 C 2.397489 1.395513 0.000000 9 C 2.775318 2.419775 1.383625 0.000000 10 H 3.854819 3.397932 2.142969 1.079519 0.000000 11 H 3.379445 2.145135 1.082727 2.136508 2.464321 12 N 2.425456 1.395428 2.424814 3.694027 4.565255 13 H 2.587632 2.032333 3.267714 4.434063 5.374435 14 H 3.268296 2.031995 2.583989 3.952891 4.661995 15 H 1.082537 2.146466 3.381182 3.857842 4.937334 16 H 2.149977 3.397650 3.845481 3.373717 4.261301 17 O 4.844144 4.967280 4.120591 2.909890 2.600131 18 H 5.957885 6.676481 6.222941 4.938558 4.918256 19 H 6.184314 6.663721 5.963531 4.597235 4.314982 20 H 6.753982 7.155977 6.385391 5.035168 4.646388 11 12 13 14 15 11 H 0.000000 12 N 2.650505 0.000000 13 H 3.594397 1.007294 0.000000 14 H 2.407203 1.007379 1.665683 0.000000 15 H 4.277158 2.656502 2.417160 3.600877 0.000000 16 H 4.928163 4.571973 4.676921 5.377635 2.477669 17 O 4.680193 6.238796 6.962299 6.627636 5.784529 18 H 7.053470 8.051877 8.497347 8.625793 6.629333 19 H 6.657571 8.054407 8.567250 8.455900 7.003788 20 H 7.003245 8.513260 9.126973 8.937964 7.592253 16 17 18 19 20 16 H 0.000000 17 O 4.260778 0.000000 18 H 4.269377 3.061461 0.000000 19 H 4.811005 3.130246 1.757328 0.000000 20 H 5.474085 2.561193 1.781490 1.787589 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 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 -3.882801 0.312090 -0.156508 2 6 0 -2.508598 -0.194672 0.169654 3 8 0 -1.573868 0.570862 -0.447554 4 6 0 -0.221644 0.303893 -0.245968 5 6 0 0.585590 1.370562 0.101551 6 6 0 1.951007 1.188837 0.240684 7 6 0 2.523711 -0.065682 0.036063 8 6 0 1.690378 -1.129207 -0.313119 9 6 0 0.326067 -0.949888 -0.457753 10 1 0 -0.309396 -1.781239 -0.723089 11 1 0 2.119256 -2.111376 -0.467084 12 7 0 3.890116 -0.268095 0.234019 13 1 0 4.456962 0.556093 0.115521 14 1 0 4.272854 -1.055061 -0.264988 15 1 0 2.580108 2.025663 0.516076 16 1 0 0.136909 2.342654 0.253129 17 8 0 -2.256137 -1.127890 0.871908 18 1 0 -4.005608 1.309687 0.263540 19 1 0 -4.001526 0.392418 -1.235394 20 1 0 -4.622586 -0.361553 0.261699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5950210 0.5742393 0.5203020 Standard basis: CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 3 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 4 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 5 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 6 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 7 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 8 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 9 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 12 0 S 7 1.00 0.000000000000 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 S 6 1.00 0.000000000000 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 S 1 1.00 0.000000000000 0.1293000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1787000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 P 1 1.00 0.000000000000 0.5550000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1725000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1654000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4690000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1093000000D+01 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 17 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.7669282369 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 456 RedAO= T EigKep= 3.52D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.463400235 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0055 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.67409 -19.61372 -14.75089 -10.67556 -10.59423 Alpha occ. eigenvalues -- -10.58331 -10.54752 -10.54408 -10.54345 -10.53982 Alpha occ. eigenvalues -- -10.53937 -1.24043 -1.15103 -1.03185 -0.95104 Alpha occ. eigenvalues -- -0.86809 -0.85078 -0.81650 -0.72398 -0.70710 Alpha occ. eigenvalues -- -0.65101 -0.59973 -0.59351 -0.57733 -0.56925 Alpha occ. eigenvalues -- -0.55192 -0.51626 -0.50624 -0.49098 -0.48672 Alpha occ. eigenvalues -- -0.48432 -0.46707 -0.45486 -0.43689 -0.41988 Alpha occ. eigenvalues -- -0.39438 -0.36988 -0.35607 -0.31141 -0.25831 Alpha virt. eigenvalues -- 0.02192 0.03485 0.06035 0.06809 0.07393 Alpha virt. eigenvalues -- 0.09227 0.09494 0.12446 0.13587 0.14448 Alpha virt. eigenvalues -- 0.15116 0.16982 0.19420 0.20145 0.20703 Alpha virt. eigenvalues -- 0.22196 0.25483 0.26006 0.28646 0.29271 Alpha virt. eigenvalues -- 0.30132 0.31407 0.31997 0.32426 0.34097 Alpha virt. eigenvalues -- 0.34486 0.35547 0.35884 0.37521 0.38542 Alpha virt. eigenvalues -- 0.39447 0.41340 0.41996 0.42617 0.43203 Alpha virt. eigenvalues -- 0.43928 0.44687 0.45061 0.46149 0.46727 Alpha virt. eigenvalues -- 0.47996 0.48083 0.48756 0.48858 0.49829 Alpha virt. eigenvalues -- 0.50549 0.51201 0.51388 0.52610 0.53205 Alpha virt. eigenvalues -- 0.53658 0.54759 0.56228 0.57105 0.59144 Alpha virt. eigenvalues -- 0.59398 0.60905 0.62667 0.65178 0.66300 Alpha virt. eigenvalues -- 0.67623 0.67799 0.69690 0.70869 0.72289 Alpha virt. eigenvalues -- 0.72899 0.74499 0.76463 0.76994 0.78127 Alpha virt. eigenvalues -- 0.78440 0.80755 0.82080 0.82968 0.83649 Alpha virt. eigenvalues -- 0.84573 0.86024 0.86679 0.88681 0.90235 Alpha virt. eigenvalues -- 0.90958 0.92403 0.92755 0.93776 0.96041 Alpha virt. eigenvalues -- 0.97416 0.98694 1.00410 1.01730 1.03217 Alpha virt. eigenvalues -- 1.03699 1.05241 1.06365 1.07079 1.08939 Alpha virt. eigenvalues -- 1.09274 1.10388 1.11076 1.12527 1.13390 Alpha virt. eigenvalues -- 1.13817 1.14204 1.17377 1.17589 1.20141 Alpha virt. eigenvalues -- 1.22874 1.24151 1.25036 1.26524 1.28709 Alpha virt. eigenvalues -- 1.28834 1.29418 1.30297 1.31667 1.33425 Alpha virt. eigenvalues -- 1.34796 1.35491 1.35937 1.36671 1.37825 Alpha virt. eigenvalues -- 1.38187 1.39802 1.40992 1.41842 1.43406 Alpha virt. eigenvalues -- 1.46076 1.46970 1.51806 1.52310 1.52612 Alpha virt. eigenvalues -- 1.53937 1.55972 1.56660 1.57825 1.60724 Alpha virt. eigenvalues -- 1.65795 1.66711 1.68671 1.71092 1.72481 Alpha virt. eigenvalues -- 1.74027 1.75282 1.77811 1.78368 1.80711 Alpha virt. eigenvalues -- 1.81655 1.92326 1.94609 1.98380 2.00753 Alpha virt. eigenvalues -- 2.04220 2.06045 2.08001 2.08912 2.09293 Alpha virt. eigenvalues -- 2.11784 2.16228 2.16603 2.18229 2.22344 Alpha virt. eigenvalues -- 2.22831 2.25236 2.26443 2.27034 2.28579 Alpha virt. eigenvalues -- 2.31033 2.33567 2.35561 2.36677 2.40117 Alpha virt. eigenvalues -- 2.43318 2.44547 2.45644 2.45916 2.48613 Alpha virt. eigenvalues -- 2.49763 2.51792 2.52207 2.55090 2.55852 Alpha virt. eigenvalues -- 2.56409 2.57709 2.60201 2.61039 2.64560 Alpha virt. eigenvalues -- 2.65654 2.66643 2.68174 2.69869 2.70928 Alpha virt. eigenvalues -- 2.73239 2.73677 2.76369 2.76673 2.77172 Alpha virt. eigenvalues -- 2.79766 2.80518 2.81654 2.82502 2.82723 Alpha virt. eigenvalues -- 2.84690 2.85995 2.88619 2.91306 2.92575 Alpha virt. eigenvalues -- 2.95105 2.95524 2.96475 2.97801 2.98516 Alpha virt. eigenvalues -- 2.98879 3.00311 3.01029 3.02204 3.03354 Alpha virt. eigenvalues -- 3.03564 3.04688 3.05723 3.06937 3.07618 Alpha virt. eigenvalues -- 3.07967 3.09360 3.10200 3.10316 3.10632 Alpha virt. eigenvalues -- 3.12145 3.12572 3.15119 3.15548 3.16420 Alpha virt. eigenvalues -- 3.17631 3.19192 3.19982 3.21878 3.25571 Alpha virt. eigenvalues -- 3.25740 3.28043 3.28285 3.29675 3.30331 Alpha virt. eigenvalues -- 3.31109 3.32081 3.33322 3.34652 3.35426 Alpha virt. eigenvalues -- 3.36116 3.36986 3.38514 3.39634 3.41261 Alpha virt. eigenvalues -- 3.41433 3.42112 3.42483 3.43226 3.45505 Alpha virt. eigenvalues -- 3.47046 3.50348 3.50867 3.52877 3.53142 Alpha virt. eigenvalues -- 3.55480 3.57448 3.58191 3.60561 3.63210 Alpha virt. eigenvalues -- 3.67047 3.67274 3.67724 3.69017 3.71256 Alpha virt. eigenvalues -- 3.73111 3.74107 3.74697 3.75235 3.76794 Alpha virt. eigenvalues -- 3.77200 3.77598 3.78626 3.80121 3.82375 Alpha virt. eigenvalues -- 3.82551 3.84000 3.85001 3.85582 3.86405 Alpha virt. eigenvalues -- 3.87865 3.90248 3.93858 3.94155 3.94526 Alpha virt. eigenvalues -- 3.95609 3.97772 3.97906 3.98339 4.00337 Alpha virt. eigenvalues -- 4.01717 4.02524 4.05361 4.06063 4.07970 Alpha virt. eigenvalues -- 4.09327 4.11041 4.12955 4.14190 4.15498 Alpha virt. eigenvalues -- 4.17494 4.18707 4.20906 4.21781 4.23412 Alpha virt. eigenvalues -- 4.23675 4.24207 4.26520 4.28141 4.29935 Alpha virt. eigenvalues -- 4.31491 4.32274 4.32716 4.34377 4.36346 Alpha virt. eigenvalues -- 4.36887 4.40478 4.42167 4.43669 4.45397 Alpha virt. eigenvalues -- 4.47274 4.51811 4.53499 4.63172 4.63797 Alpha virt. eigenvalues -- 4.66017 4.66607 4.68592 4.71915 4.73219 Alpha virt. eigenvalues -- 4.74573 4.75004 4.78627 4.82817 4.84884 Alpha virt. eigenvalues -- 4.86379 4.89124 4.90876 4.93838 4.95263 Alpha virt. eigenvalues -- 4.99411 5.01061 5.02046 5.02885 5.04840 Alpha virt. eigenvalues -- 5.09862 5.11471 5.12988 5.13654 5.14673 Alpha virt. eigenvalues -- 5.17099 5.19454 5.20338 5.22077 5.27583 Alpha virt. eigenvalues -- 5.28177 5.31440 5.33895 5.35318 5.40003 Alpha virt. eigenvalues -- 5.41999 5.47979 5.48719 5.52623 5.55107 Alpha virt. eigenvalues -- 5.58161 5.60534 5.66562 5.68482 5.71722 Alpha virt. eigenvalues -- 5.72519 5.75709 5.76268 5.84389 5.86641 Alpha virt. eigenvalues -- 5.95321 5.97118 6.02784 6.06898 6.11936 Alpha virt. eigenvalues -- 6.15364 6.22590 6.25515 6.30374 6.33446 Alpha virt. eigenvalues -- 6.36919 6.41274 6.45637 6.52864 6.65330 Alpha virt. eigenvalues -- 6.67901 6.71313 6.82421 6.85317 6.90993 Alpha virt. eigenvalues -- 6.98844 7.04583 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9D-2 0.00711 204 10F 0 0.00174 205 10F+1 0.00128 206 10F-1 0.00114 207 10F+2 0.00158 208 10F-2 0.00100 209 10F+3 0.00167 210 10F-3 0.00317 211 8 C 1S 1.96353 212 2S 0.80838 213 3S 0.17481 214 4S 0.30992 215 5PX 0.31799 216 5PY 0.30411 217 5PZ 0.24696 218 6PX 0.47919 219 6PY 0.48859 220 6PZ 0.48427 221 7PX 0.09955 222 7PY 0.14313 223 7PZ 0.28891 224 8D 0 0.00208 225 8D+1 0.00248 226 8D-1 0.00137 227 8D+2 0.00543 228 8D-2 0.00628 229 9D 0 0.00558 230 9D+1 0.01457 231 9D-1 0.00608 232 9D+2 -0.00750 233 9D-2 -0.00146 234 10F 0 0.00116 235 10F+1 0.00095 236 10F-1 0.00080 237 10F+2 0.00085 238 10F-2 0.00061 239 10F+3 0.00131 240 10F-3 0.00219 241 9 C 1S 1.96353 242 2S 0.81477 243 3S 0.17647 244 4S 0.29604 245 5PX 0.32039 246 5PY 0.31253 247 5PZ 0.23252 248 6PX 0.49436 249 6PY 0.49258 250 6PZ 0.46211 251 7PX 0.12133 252 7PY 0.12832 253 7PZ 0.26411 254 8D 0 0.00198 255 8D+1 0.00257 256 8D-1 0.00195 257 8D+2 0.00563 258 8D-2 0.00604 259 9D 0 0.00262 260 9D+1 0.01520 261 9D-1 0.01079 262 9D+2 -0.00125 263 9D-2 -0.00401 264 10F 0 0.00120 265 10F+1 0.00079 266 10F-1 0.00078 267 10F+2 0.00103 268 10F-2 0.00049 269 10F+3 0.00128 270 10F-3 0.00218 271 10 H 1S 0.27706 272 2S 0.47541 273 3S 0.09281 274 4PX 0.00308 275 4PY 0.00460 276 4PZ 0.00126 277 5PX 0.00595 278 5PY 0.00471 279 5PZ 0.00866 280 6D 0 0.00021 281 6D+1 0.00024 282 6D-1 0.00028 283 6D+2 0.00082 284 6D-2 0.00058 285 11 H 1S 0.27781 286 2S 0.49079 287 3S 0.10522 288 4PX 0.00174 289 4PY 0.00586 290 4PZ 0.00110 291 5PX 0.00449 292 5PY 0.00506 293 5PZ 0.01036 294 6D 0 0.00019 295 6D+1 0.00010 296 6D-1 0.00041 297 6D+2 0.00074 298 6D-2 0.00067 299 12 N 1S 1.96205 300 2S 0.88262 301 3S 0.20534 302 4S 0.50539 303 5PX 0.31212 304 5PY 0.32830 305 5PZ 0.41460 306 6PX 0.55354 307 6PY 0.54740 308 6PZ 0.70394 309 7PX 0.20669 310 7PY 0.23556 311 7PZ 0.53128 312 8D 0 0.00080 313 8D+1 0.00110 314 8D-1 0.00117 315 8D+2 0.00163 316 8D-2 0.00188 317 9D 0 0.00354 318 9D+1 0.00764 319 9D-1 0.00311 320 9D+2 0.00312 321 9D-2 0.00544 322 10F 0 0.00054 323 10F+1 0.00054 324 10F-1 0.00028 325 10F+2 0.00022 326 10F-2 0.00001 327 10F+3 0.00050 328 10F-3 0.00044 329 13 H 1S 0.27106 330 2S 0.41622 331 3S 0.07153 332 4PX 0.00411 333 4PY 0.00661 334 4PZ 0.00307 335 5PX 0.01209 336 5PY 0.00470 337 5PZ 0.02375 338 6D 0 0.00031 339 6D+1 0.00051 340 6D-1 0.00135 341 6D+2 0.00095 342 6D-2 0.00100 343 14 H 1S 0.27102 344 2S 0.41575 345 3S 0.07138 346 4PX 0.00270 347 4PY 0.00633 348 4PZ 0.00476 349 5PX 0.01244 350 5PY 0.00642 351 5PZ 0.02172 352 6D 0 0.00101 353 6D+1 0.00044 354 6D-1 0.00114 355 6D+2 0.00064 356 6D-2 0.00090 357 15 H 1S 0.27780 358 2S 0.48969 359 3S 0.10601 360 4PX 0.00284 361 4PY 0.00449 362 4PZ 0.00135 363 5PX 0.00382 364 5PY 0.00545 365 5PZ 0.01029 366 6D 0 0.00024 367 6D+1 0.00021 368 6D-1 0.00029 369 6D+2 0.00081 370 6D-2 0.00055 371 16 H 1S 0.27699 372 2S 0.47382 373 3S 0.10617 374 4PX 0.00190 375 4PY 0.00585 376 4PZ 0.00101 377 5PX 0.00598 378 5PY 0.00314 379 5PZ 0.00900 380 6D 0 0.00018 381 6D+1 0.00010 382 6D-1 0.00034 383 6D+2 0.00073 384 6D-2 0.00072 385 17 O 1S 1.96087 386 2S 0.98567 387 3S 0.24803 388 4S 0.55593 389 5PX 0.50067 390 5PY 0.39608 391 5PZ 0.38337 392 6PX 0.78367 393 6PY 0.65045 394 6PZ 0.63454 395 7PX 0.46754 396 7PY 0.33841 397 7PZ 0.36814 398 8D 0 0.00083 399 8D+1 0.00041 400 8D-1 0.00177 401 8D+2 0.00104 402 8D-2 0.00068 403 9D 0 0.00730 404 9D+1 0.00290 405 9D-1 0.00797 406 9D+2 0.00630 407 9D-2 0.00452 408 10F 0 0.00024 409 10F+1 0.00009 410 10F-1 0.00057 411 10F+2 0.00056 412 10F-2 0.00037 413 10F+3 0.00030 414 10F-3 0.00037 415 18 H 1S 0.27255 416 2S 0.46873 417 3S 0.10125 418 4PX 0.00103 419 4PY 0.00570 420 4PZ 0.00177 421 5PX 0.00917 422 5PY 0.00205 423 5PZ 0.00583 424 6D 0 0.00038 425 6D+1 0.00005 426 6D-1 0.00043 427 6D+2 0.00043 428 6D-2 0.00074 429 19 H 1S 0.27319 430 2S 0.46792 431 3S 0.10370 432 4PX 0.00100 433 4PY 0.00101 434 4PZ 0.00652 435 5PX 0.00909 436 5PY 0.00790 437 5PZ -0.00040 438 6D 0 0.00068 439 6D+1 0.00075 440 6D-1 0.00051 441 6D+2 0.00004 442 6D-2 0.00005 443 20 H 1S 0.27622 444 2S 0.46371 445 3S 0.10296 446 4PX 0.00379 447 4PY 0.00315 448 4PZ 0.00179 449 5PX 0.00520 450 5PY 0.00374 451 5PZ 0.00605 452 6D 0 0.00038 453 6D+1 0.00027 454 6D-1 0.00024 455 6D+2 0.00070 456 6D-2 0.00046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993207 0.335516 -0.074027 -0.000320 -0.000478 0.000062 2 C 0.335516 4.426939 0.346508 -0.058446 -0.004315 0.000397 3 O -0.074027 0.346508 7.845539 0.307504 -0.046903 0.008642 4 C -0.000320 -0.058446 0.307504 4.949519 0.454873 -0.068546 5 C -0.000478 -0.004315 -0.046903 0.454873 4.963881 0.468843 6 C 0.000062 0.000397 0.008642 -0.068546 0.468843 5.046438 7 C -0.000014 -0.000053 -0.000653 -0.046489 -0.052974 0.448522 8 C -0.000057 0.000824 0.008768 -0.031950 -0.041672 -0.033980 9 C 0.000652 -0.001777 -0.056164 0.435881 -0.023897 -0.027697 10 H -0.000159 0.002917 -0.005616 -0.053818 0.007884 -0.001231 11 H 0.000000 -0.000018 -0.000100 0.005394 0.000053 0.005022 12 N 0.000000 0.000000 0.000000 0.001507 0.001970 -0.069807 13 H 0.000000 0.000000 0.000000 0.000063 0.000593 -0.004544 14 H 0.000000 0.000000 0.000000 0.000130 -0.000766 0.004719 15 H -0.000001 0.000004 -0.000134 0.007757 -0.031807 0.421230 16 H -0.000089 -0.001093 0.004415 -0.074570 0.431809 -0.042647 17 O -0.076454 0.754934 -0.095655 -0.010391 0.000027 0.000265 18 H 0.380920 -0.023352 0.001544 0.000089 0.000054 -0.000005 19 H 0.378960 -0.029272 0.004373 0.000639 0.000060 -0.000005 20 H 0.402298 -0.046732 0.004927 0.000139 0.000067 -0.000003 7 8 9 10 11 12 1 C -0.000014 -0.000057 0.000652 -0.000159 0.000000 0.000000 2 C -0.000053 0.000824 -0.001777 0.002917 -0.000018 0.000000 3 O -0.000653 0.008768 -0.056164 -0.005616 -0.000100 0.000000 4 C -0.046489 -0.031950 0.435881 -0.053818 0.005394 0.001507 5 C -0.052974 -0.041672 -0.023897 0.007884 0.000053 0.001970 6 C 0.448522 -0.033980 -0.027697 -0.001231 0.005022 -0.069807 7 C 4.886007 0.447763 -0.055506 0.007679 -0.064333 0.349953 8 C 0.447763 5.048442 0.444942 -0.042217 0.419853 -0.071356 9 C -0.055506 0.444942 5.002568 0.423001 -0.026283 0.002195 10 H 0.007679 -0.042217 0.423001 0.543793 -0.009095 -0.000134 11 H -0.064333 0.419853 -0.026283 -0.009095 0.577462 -0.005709 12 N 0.349953 -0.071356 0.002195 -0.000134 -0.005709 6.440446 13 H -0.044002 0.004566 -0.000755 0.000025 -0.000277 0.388629 14 H -0.044053 -0.004305 0.000503 -0.000038 0.002920 0.388999 15 H -0.064580 0.006668 -0.001504 0.000035 -0.000361 -0.005720 16 H 0.009475 -0.002827 0.011165 -0.000180 0.000068 -0.000179 17 O -0.000139 -0.001342 0.001124 0.002846 -0.000048 0.000000 18 H 0.000001 -0.000006 0.000022 0.000048 0.000000 0.000000 19 H -0.000001 0.000016 -0.000106 -0.000159 0.000000 0.000000 20 H 0.000001 -0.000012 -0.000013 0.000091 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000001 -0.000089 -0.076454 0.380920 2 C 0.000000 0.000000 0.000004 -0.001093 0.754934 -0.023352 3 O 0.000000 0.000000 -0.000134 0.004415 -0.095655 0.001544 4 C 0.000063 0.000130 0.007757 -0.074570 -0.010391 0.000089 5 C 0.000593 -0.000766 -0.031807 0.431809 0.000027 0.000054 6 C -0.004544 0.004719 0.421230 -0.042647 0.000265 -0.000005 7 C -0.044002 -0.044053 -0.064580 0.009475 -0.000139 0.000001 8 C 0.004566 -0.004305 0.006668 -0.002827 -0.001342 -0.000006 9 C -0.000755 0.000503 -0.001504 0.011165 0.001124 0.000022 10 H 0.000025 -0.000038 0.000035 -0.000180 0.002846 0.000048 11 H -0.000277 0.002920 -0.000361 0.000068 -0.000048 0.000000 12 N 0.388629 0.388999 -0.005720 -0.000179 0.000000 0.000000 13 H 0.517219 -0.047081 0.002871 -0.000039 0.000000 0.000000 14 H -0.047081 0.515894 -0.000306 0.000023 0.000000 0.000000 15 H 0.002871 -0.000306 0.580013 -0.010334 0.000000 0.000000 16 H -0.000039 0.000023 -0.010334 0.560798 -0.000005 0.000121 17 O 0.000000 0.000000 0.000000 -0.000005 7.726351 0.000640 18 H 0.000000 0.000000 0.000000 0.000121 0.000640 0.568724 19 H 0.000000 0.000000 0.000000 -0.000007 0.001378 -0.033805 20 H 0.000000 0.000000 0.000000 0.000023 0.006060 -0.024879 19 20 1 C 0.378960 0.402298 2 C -0.029272 -0.046732 3 O 0.004373 0.004927 4 C 0.000639 0.000139 5 C 0.000060 0.000067 6 C -0.000005 -0.000003 7 C -0.000001 0.000001 8 C 0.000016 -0.000012 9 C -0.000106 -0.000013 10 H -0.000159 0.000091 11 H 0.000000 0.000000 12 N 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000007 0.000023 17 O 0.001378 0.006060 18 H -0.033805 -0.024879 19 H 0.575689 -0.025800 20 H -0.025800 0.552509 Mulliken charges: 1 1 C -0.340014 2 C 0.297020 3 O -0.252966 4 C 0.181037 5 C -0.127301 6 C -0.155674 7 C 0.223397 8 C -0.152118 9 C -0.128350 10 H 0.124328 11 H 0.095452 12 N -0.420793 13 H 0.182732 14 H 0.183360 15 H 0.096167 16 H 0.114072 17 O -0.309591 18 H 0.129882 19 H 0.128039 20 H 0.131322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049229 2 C 0.297020 3 O -0.252966 4 C 0.181037 5 C -0.013229 6 C -0.059506 7 C 0.223397 8 C -0.056666 9 C -0.004022 12 N -0.054700 17 O -0.309591 Electronic spatial extent (au): = 2133.0566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2143 Y= 1.3832 Z= -1.8615 Tot= 2.6178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9249 YY= -60.8696 ZZ= -69.3126 XY= -3.3042 XZ= -0.5922 YZ= 5.3749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7774 YY= -2.1672 ZZ= -10.6102 XY= -3.3042 XZ= -0.5922 YZ= 5.3749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2710 YYY= 0.9578 ZZZ= -0.4513 XYY= 12.2790 XXY= 11.2544 XXZ= -21.4116 XZZ= -9.5701 YZZ= 0.7337 YYZ= -1.8798 XYZ= -0.4068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1854.9507 YYYY= -357.3360 ZZZZ= -134.1833 XXXY= -9.4602 XXXZ= -56.2355 YYYX= -12.4429 YYYZ= 11.9111 ZZZX= 0.6609 ZZZY= -3.4426 XXYY= -413.2447 XXZZ= -432.5448 YYZZ= -91.4053 XXYZ= 33.7437 YYXZ= 1.4846 ZZXY= -2.7265 N-N= 5.797669282369D+02 E-N=-2.362015499768D+03 KE= 5.126279791154D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.674094 29.138464 2 O -19.613715 29.140362 3 O -14.750891 22.069757 4 O -10.675563 15.966703 5 O -10.594230 15.968815 6 O -10.583306 15.967836 7 O -10.547518 15.970568 8 O -10.544077 15.965946 9 O -10.543451 15.965909 10 O -10.539821 15.969190 11 O -10.539365 15.969250 12 O -1.240433 2.502085 13 O -1.151030 2.823196 14 O -1.031847 1.760745 15 O -0.951043 1.607650 16 O -0.868089 1.578169 17 O -0.850780 1.566507 18 O -0.816500 1.693884 19 O -0.723980 1.728730 20 O -0.707103 1.516051 21 O -0.651014 1.578873 22 O -0.599734 1.416304 23 O -0.593511 1.468702 24 O -0.577331 2.057942 25 O -0.569248 1.690910 26 O -0.551916 1.516592 27 O -0.516255 1.384855 28 O -0.506243 1.425416 29 O -0.490979 1.273710 30 O -0.486715 1.373460 31 O -0.484321 1.589540 32 O -0.467072 1.261817 33 O -0.454865 1.416789 34 O -0.436887 1.874948 35 O -0.419879 1.681282 36 O -0.394376 1.726784 37 O -0.369883 1.725870 38 O -0.356074 2.325673 39 O -0.311409 1.143679 40 O -0.258310 1.511025 41 V 0.021920 1.237913 42 V 0.034848 1.565552 43 V 0.060350 1.242820 44 V 0.068088 1.165276 45 V 0.073929 0.527820 46 V 0.092274 0.548825 47 V 0.094940 0.637258 48 V 0.124461 0.585783 49 V 0.135872 0.571729 50 V 0.144477 0.598789 51 V 0.151160 0.675424 52 V 0.169819 0.675356 53 V 0.194200 1.112756 54 V 0.201446 1.698955 55 V 0.207032 1.232362 56 V 0.221958 1.090495 57 V 0.254834 1.052775 58 V 0.260060 0.961418 59 V 0.286461 0.890507 60 V 0.292710 0.738822 61 V 0.301320 0.789847 62 V 0.314073 1.255282 63 V 0.319974 0.931303 64 V 0.324259 1.267226 65 V 0.340975 1.709509 66 V 0.344857 1.437592 67 V 0.355469 1.187687 68 V 0.358845 1.037130 69 V 0.375209 1.453187 70 V 0.385419 1.298644 71 V 0.394465 1.252773 72 V 0.413403 1.392609 73 V 0.419959 1.133165 74 V 0.426172 1.426995 75 V 0.432032 1.560030 76 V 0.439282 1.297276 77 V 0.446871 1.843124 78 V 0.450609 1.284269 79 V 0.461490 1.519325 80 V 0.467269 1.716298 81 V 0.479958 1.462387 82 V 0.480835 1.500441 83 V 0.487565 1.425084 84 V 0.488576 1.607057 85 V 0.498291 1.350962 86 V 0.505494 1.496995 87 V 0.512006 1.278263 88 V 0.513881 1.490528 89 V 0.526101 1.332739 90 V 0.532050 1.681790 91 V 0.536578 1.452967 92 V 0.547593 1.673050 93 V 0.562283 1.450924 94 V 0.571051 1.342346 95 V 0.591442 1.491766 96 V 0.593977 1.480929 97 V 0.609053 1.637584 98 V 0.626669 1.463952 99 V 0.651784 2.235359 100 V 0.663001 1.515303 101 V 0.676231 1.485770 102 V 0.677995 1.555726 103 V 0.696895 1.774016 104 V 0.708694 1.438478 105 V 0.722887 1.473109 106 V 0.728986 1.541953 107 V 0.744990 1.690887 108 V 0.764634 1.435074 109 V 0.769937 1.825386 110 V 0.781272 1.773339 111 V 0.784404 1.548033 112 V 0.807546 1.688827 113 V 0.820800 1.712225 114 V 0.829677 2.491577 115 V 0.836493 1.742832 116 V 0.845727 1.507175 117 V 0.860240 1.516163 118 V 0.866792 1.460640 119 V 0.886805 1.563904 120 V 0.902351 1.649682 121 V 0.909583 1.604918 122 V 0.924029 1.588847 123 V 0.927549 1.552067 124 V 0.937764 1.538447 125 V 0.960410 1.571874 126 V 0.974155 1.621039 127 V 0.986944 1.784978 128 V 1.004105 1.638247 129 V 1.017297 1.605761 130 V 1.032166 1.590766 131 V 1.036994 1.646715 132 V 1.052406 1.612750 133 V 1.063654 1.696951 134 V 1.070794 1.729200 135 V 1.089386 1.733598 136 V 1.092744 1.781169 137 V 1.103878 1.805687 138 V 1.110756 1.731620 139 V 1.125266 1.833774 140 V 1.133898 1.917808 141 V 1.138167 1.984647 142 V 1.142036 1.800674 143 V 1.173774 2.045889 144 V 1.175886 1.956432 145 V 1.201413 2.021086 146 V 1.228739 1.884535 147 V 1.241511 2.050390 148 V 1.250362 2.062258 149 V 1.265239 1.971771 150 V 1.287093 2.160784 151 V 1.288336 2.068158 152 V 1.294181 2.077486 153 V 1.302969 2.342842 154 V 1.316674 2.342212 155 V 1.334249 2.246627 156 V 1.347958 2.239095 157 V 1.354912 2.157599 158 V 1.359374 2.085638 159 V 1.366713 2.278694 160 V 1.378250 2.176340 161 V 1.381871 2.296895 162 V 1.398017 2.428412 163 V 1.409922 2.347452 164 V 1.418422 2.093264 165 V 1.434061 2.221064 166 V 1.460756 2.484064 167 V 1.469695 2.464221 168 V 1.518055 2.976107 169 V 1.523097 2.549542 170 V 1.526121 2.471227 171 V 1.539374 2.788001 172 V 1.559720 2.908448 173 V 1.566597 2.718854 174 V 1.578253 2.726384 175 V 1.607236 3.005235 176 V 1.657949 2.682724 177 V 1.667106 2.754560 178 V 1.686706 2.881543 179 V 1.710918 2.831862 180 V 1.724813 2.712120 181 V 1.740272 2.737890 182 V 1.752823 3.165048 183 V 1.778112 3.059924 184 V 1.783678 2.977597 185 V 1.807114 3.213427 186 V 1.816545 3.002512 187 V 1.923265 2.767553 188 V 1.946091 3.070131 189 V 1.983801 3.302033 190 V 2.007529 3.300086 191 V 2.042202 4.325769 192 V 2.060450 3.725458 193 V 2.080005 3.481285 194 V 2.089124 3.897476 195 V 2.092932 3.609543 196 V 2.117835 3.586743 197 V 2.162280 4.328298 198 V 2.166026 3.899006 199 V 2.182294 4.092820 200 V 2.223442 4.548460 201 V 2.228308 4.039025 202 V 2.252362 4.678607 203 V 2.264434 3.972663 204 V 2.270338 4.112042 205 V 2.285795 4.003845 206 V 2.310332 4.258803 207 V 2.335669 4.105066 208 V 2.355606 3.826183 209 V 2.366771 3.998819 210 V 2.401172 3.966430 211 V 2.433181 4.101561 212 V 2.445475 3.822741 213 V 2.456441 4.077766 214 V 2.459156 3.962558 215 V 2.486129 4.075416 216 V 2.497630 4.006671 217 V 2.517916 3.999227 218 V 2.522071 4.134970 219 V 2.550901 4.238788 220 V 2.558522 4.153287 221 V 2.564095 4.390536 222 V 2.577085 4.248238 223 V 2.602011 4.174537 224 V 2.610389 4.298136 225 V 2.645604 4.390476 226 V 2.656537 4.309041 227 V 2.666431 3.871452 228 V 2.681741 4.128818 229 V 2.698691 4.137321 230 V 2.709281 4.124443 231 V 2.732387 3.934316 232 V 2.736773 4.265910 233 V 2.763689 4.274502 234 V 2.766726 3.694041 235 V 2.771716 4.054208 236 V 2.797662 4.078158 237 V 2.805178 4.426357 238 V 2.816544 3.950214 239 V 2.825017 4.065278 240 V 2.827227 4.273193 241 V 2.846904 4.299752 242 V 2.859946 4.142649 243 V 2.886192 4.411346 244 V 2.913061 4.277438 245 V 2.925752 4.192737 246 V 2.951045 4.184680 247 V 2.955235 4.229372 248 V 2.964750 4.343192 249 V 2.978007 4.375454 250 V 2.985163 4.368109 251 V 2.988793 4.396793 252 V 3.003107 4.450220 253 V 3.010287 4.356295 254 V 3.022038 4.473115 255 V 3.033540 4.578808 256 V 3.035644 4.614931 257 V 3.046884 4.683107 258 V 3.057231 4.445513 259 V 3.069373 4.693580 260 V 3.076184 4.826709 261 V 3.079671 4.455958 262 V 3.093602 4.691346 263 V 3.101998 4.661901 264 V 3.103156 4.197545 265 V 3.106323 4.822644 266 V 3.121453 4.556764 267 V 3.125718 4.584320 268 V 3.151190 4.602910 269 V 3.155482 4.615813 270 V 3.164196 4.707229 271 V 3.176309 4.571787 272 V 3.191919 4.737099 273 V 3.199823 4.690975 274 V 3.218785 4.961709 275 V 3.255707 4.518652 276 V 3.257396 4.461467 277 V 3.280432 4.495851 278 V 3.282852 4.396252 279 V 3.296751 4.669866 280 V 3.303312 4.964364 281 V 3.311088 4.386234 282 V 3.320807 4.989009 283 V 3.333219 4.722503 284 V 3.346519 4.907326 285 V 3.354256 4.747933 286 V 3.361161 4.802922 287 V 3.369855 4.749503 288 V 3.385139 4.783348 289 V 3.396337 4.835322 290 V 3.412613 4.972900 291 V 3.414331 4.528075 292 V 3.421119 4.700059 293 V 3.424833 4.630154 294 V 3.432261 4.832396 295 V 3.455048 4.933286 296 V 3.470461 4.911718 297 V 3.503485 4.866404 298 V 3.508669 4.983145 299 V 3.528773 5.408243 300 V 3.531417 5.096421 301 V 3.554803 5.218539 302 V 3.574484 4.775480 303 V 3.581911 5.211579 304 V 3.605614 5.095063 305 V 3.632097 4.757403 306 V 3.670471 4.787194 307 V 3.672744 4.958517 308 V 3.677240 5.422491 309 V 3.690170 5.157649 310 V 3.712559 5.254839 311 V 3.731108 5.115473 312 V 3.741066 5.087043 313 V 3.746968 4.947299 314 V 3.752348 5.056137 315 V 3.767941 5.284589 316 V 3.772001 4.945044 317 V 3.775977 5.356481 318 V 3.786257 5.124565 319 V 3.801214 5.395889 320 V 3.823754 5.048007 321 V 3.825514 5.337126 322 V 3.840003 5.106266 323 V 3.850006 5.031754 324 V 3.855823 5.064032 325 V 3.864050 4.992069 326 V 3.878645 5.217201 327 V 3.902483 5.152432 328 V 3.938578 5.238862 329 V 3.941550 5.179013 330 V 3.945260 5.081821 331 V 3.956089 5.209810 332 V 3.977720 5.390547 333 V 3.979060 5.160208 334 V 3.983390 5.335546 335 V 4.003365 5.305014 336 V 4.017172 5.579911 337 V 4.025238 5.634473 338 V 4.053607 5.427540 339 V 4.060630 5.738640 340 V 4.079701 5.757003 341 V 4.093267 6.188922 342 V 4.110410 5.719298 343 V 4.129548 6.178905 344 V 4.141904 5.895184 345 V 4.154983 5.893855 346 V 4.174940 6.594073 347 V 4.187068 6.310417 348 V 4.209057 5.893300 349 V 4.217813 5.885146 350 V 4.234124 5.762713 351 V 4.236747 5.706867 352 V 4.242069 5.838731 353 V 4.265195 5.938655 354 V 4.281412 5.862119 355 V 4.299355 5.993150 356 V 4.314908 5.889779 357 V 4.322742 5.714331 358 V 4.327159 5.805080 359 V 4.343769 5.653660 360 V 4.363456 6.386702 361 V 4.368869 5.898011 362 V 4.404779 6.056679 363 V 4.421667 6.133659 364 V 4.436688 6.568823 365 V 4.453965 6.388268 366 V 4.472743 7.513902 367 V 4.518109 6.555781 368 V 4.534989 6.878606 369 V 4.631721 6.799655 370 V 4.637971 6.657219 371 V 4.660166 6.534259 372 V 4.666069 6.584039 373 V 4.685918 6.047827 374 V 4.719150 6.348403 375 V 4.732187 6.071700 376 V 4.745733 5.962060 377 V 4.750044 6.229972 378 V 4.786267 6.510734 379 V 4.828173 6.414181 380 V 4.848835 6.403531 381 V 4.863789 6.922532 382 V 4.891239 7.801667 383 V 4.908762 7.408977 384 V 4.938382 6.628765 385 V 4.952627 6.781968 386 V 4.994109 6.405048 387 V 5.010609 6.236765 388 V 5.020460 6.456770 389 V 5.028854 7.149760 390 V 5.048398 6.572776 391 V 5.098622 6.595559 392 V 5.114711 6.399693 393 V 5.129878 6.705106 394 V 5.136542 7.157499 395 V 5.146731 6.706178 396 V 5.170987 6.776358 397 V 5.194543 6.430420 398 V 5.203377 6.523481 399 V 5.220773 6.550776 400 V 5.275831 6.980686 401 V 5.281771 6.973353 402 V 5.314400 7.436422 403 V 5.338955 7.120141 404 V 5.353178 7.161930 405 V 5.400025 7.532420 406 V 5.419989 7.070511 407 V 5.479786 7.163638 408 V 5.487192 7.367478 409 V 5.526225 7.099223 410 V 5.551074 7.291572 411 V 5.581608 7.268258 412 V 5.605338 7.462756 413 V 5.665619 7.332100 414 V 5.684824 7.539547 415 V 5.717219 7.342700 416 V 5.725193 7.379217 417 V 5.757089 7.569195 418 V 5.762684 7.564161 419 V 5.843892 7.836068 420 V 5.866411 7.724120 421 V 5.953213 7.763330 422 V 5.971175 7.971823 423 V 6.027840 8.015515 424 V 6.068984 7.795068 425 V 6.119363 8.111925 426 V 6.153638 8.421091 427 V 6.225904 8.739448 428 V 6.255148 9.258684 429 V 6.303740 9.310107 430 V 6.334456 9.280321 431 V 6.369189 8.666706 432 V 6.412742 9.204539 433 V 6.456367 9.413562 434 V 6.528641 9.628668 435 V 6.653303 8.916608 436 V 6.679012 9.728305 437 V 6.713128 9.649254 438 V 6.824205 9.174017 439 V 6.853169 9.370638 440 V 6.909926 9.862341 441 V 6.988440 9.708089 442 V 7.045829 9.872390 443 V 7.122888 10.225144 444 V 7.301197 10.088474 445 V 7.399293 10.315492 446 V 8.527542 19.348881 447 V 9.355612 24.278452 448 V 11.661697 33.480514 449 V 12.210200 30.100081 450 V 12.770896 31.369827 451 V 12.841946 31.339608 452 V 13.375281 33.797390 453 V 13.464878 33.974981 454 V 13.545573 33.055132 455 V 13.768396 35.026004 456 V 15.540352 37.832110 Total kinetic energy from orbitals= 5.126279791154D+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: 6. 4-aminophenyl acetate NBO (C8H9O2N) Storage needed: 625716 in NPA, 833542 in NBO ( 33552232 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99938 -10.40566 2 C 1 S Val( 2S) 1.13356 -0.33216 3 C 1 S Ryd( 3S) 0.00026 1.35850 4 C 1 S Ryd( 4S) 0.00001 5.22962 5 C 1 px Val( 2p) 1.11287 -0.13468 6 C 1 px Ryd( 3p) 0.00074 0.90917 7 C 1 px Ryd( 4p) 0.00010 2.10143 8 C 1 py Val( 2p) 1.21713 -0.13627 9 C 1 py Ryd( 3p) 0.00096 0.92940 10 C 1 py Ryd( 4p) 0.00003 2.22543 11 C 1 pz Val( 2p) 1.22206 -0.13728 12 C 1 pz Ryd( 3p) 0.00069 0.91152 13 C 1 pz Ryd( 4p) 0.00004 2.22713 14 C 1 dxy Ryd( 4d) 0.00055 3.27439 15 C 1 dxy Ryd( 3d) 0.00004 2.73774 16 C 1 dxz Ryd( 4d) 0.00025 3.02643 17 C 1 dxz Ryd( 3d) 0.00004 2.69274 18 C 1 dyz Ryd( 4d) 0.00037 3.08239 19 C 1 dyz Ryd( 3d) 0.00012 2.72219 20 C 1 dx2y2 Ryd( 4d) 0.00078 3.35888 21 C 1 dx2y2 Ryd( 3d) 0.00007 2.77959 22 C 1 dz2 Ryd( 4d) 0.00077 3.31958 23 C 1 dz2 Ryd( 3d) 0.00004 2.62153 24 C 1 f(0) Ryd( 4f) 0.00016 4.01815 25 C 1 f(C1) Ryd( 4f) 0.00004 3.59431 26 C 1 f(S1) Ryd( 4f) 0.00001 3.60148 27 C 1 f(C2) Ryd( 4f) 0.00004 3.60535 28 C 1 f(S2) Ryd( 4f) 0.00002 3.59005 29 C 1 f(C3) Ryd( 4f) 0.00006 3.71092 30 C 1 f(S3) Ryd( 4f) 0.00016 3.83944 31 C 2 S Cor( 1S) 1.99953 -10.55705 32 C 2 S Val( 2S) 0.79546 -0.15247 33 C 2 S Ryd( 4S) 0.00349 2.00696 34 C 2 S Ryd( 3S) 0.00024 1.96768 35 C 2 px Val( 2p) 0.86631 -0.05820 36 C 2 px Ryd( 3p) 0.00326 1.57621 37 C 2 px Ryd( 4p) 0.00019 1.82925 38 C 2 py Val( 2p) 0.74403 -0.03364 39 C 2 py Ryd( 3p) 0.01158 1.11264 40 C 2 py Ryd( 4p) 0.00024 2.43601 41 C 2 pz Val( 2p) 0.73069 -0.06662 42 C 2 pz Ryd( 3p) 0.00703 0.98029 43 C 2 pz Ryd( 4p) 0.00026 2.13056 44 C 2 dxy Ryd( 4d) 0.00173 3.34727 45 C 2 dxy Ryd( 3d) 0.00021 2.93255 46 C 2 dxz Ryd( 4d) 0.00149 2.89581 47 C 2 dxz Ryd( 3d) 0.00016 2.72565 48 C 2 dyz Ryd( 4d) 0.00075 4.82700 49 C 2 dyz Ryd( 3d) 0.00039 3.26540 50 C 2 dx2y2 Ryd( 4d) 0.00120 3.57481 51 C 2 dx2y2 Ryd( 3d) 0.00024 3.35262 52 C 2 dz2 Ryd( 4d) 0.00187 3.13505 53 C 2 dz2 Ryd( 3d) 0.00022 2.76124 54 C 2 f(0) Ryd( 4f) 0.00007 3.52132 55 C 2 f(C1) Ryd( 4f) 0.00005 3.51300 56 C 2 f(S1) Ryd( 4f) 0.00024 3.62552 57 C 2 f(C2) Ryd( 4f) 0.00017 3.83091 58 C 2 f(S2) Ryd( 4f) 0.00004 4.06426 59 C 2 f(C3) Ryd( 4f) 0.00007 3.90450 60 C 2 f(S3) Ryd( 4f) 0.00011 3.92143 61 O 3 S Cor( 1S) 1.99972 -19.46700 62 O 3 S Val( 2S) 1.60150 -0.96661 63 O 3 S Ryd( 3S) 0.00118 1.99082 64 O 3 S Ryd( 4S) 0.00007 9.87184 65 O 3 px Val( 2p) 1.38854 -0.35192 66 O 3 px Ryd( 3p) 0.00111 1.52467 67 O 3 px Ryd( 4p) 0.00012 5.14538 68 O 3 py Val( 2p) 1.76803 -0.40770 69 O 3 py Ryd( 3p) 0.00315 1.06801 70 O 3 py Ryd( 4p) 0.00012 4.53422 71 O 3 pz Val( 2p) 1.76333 -0.40350 72 O 3 pz Ryd( 3p) 0.00255 0.90459 73 O 3 pz Ryd( 4p) 0.00008 4.26064 74 O 3 dxy Ryd( 3d) 0.00102 3.21943 75 O 3 dxy Ryd( 4d) 0.00008 6.91684 76 O 3 dxz Ryd( 3d) 0.00076 2.81239 77 O 3 dxz Ryd( 4d) 0.00005 6.71426 78 O 3 dyz Ryd( 3d) 0.00133 2.67547 79 O 3 dyz Ryd( 4d) 0.00003 6.52000 80 O 3 dx2y2 Ryd( 3d) 0.00099 3.18744 81 O 3 dx2y2 Ryd( 4d) 0.00007 6.92829 82 O 3 dz2 Ryd( 3d) 0.00131 2.74011 83 O 3 dz2 Ryd( 4d) 0.00007 6.55401 84 O 3 f(0) Ryd( 4f) 0.00007 5.40440 85 O 3 f(C1) Ryd( 4f) 0.00009 5.63434 86 O 3 f(S1) Ryd( 4f) 0.00005 5.32261 87 O 3 f(C2) Ryd( 4f) 0.00011 5.54767 88 O 3 f(S2) Ryd( 4f) 0.00005 5.50595 89 O 3 f(C3) Ryd( 4f) 0.00012 5.72963 90 O 3 f(S3) Ryd( 4f) 0.00013 5.72448 91 C 4 S Cor( 1S) 1.99877 -10.45697 92 C 4 S Val( 2S) 0.84925 -0.14425 93 C 4 S Ryd( 3S) 0.00176 2.20179 94 C 4 S Ryd( 4S) 0.00009 2.41885 95 C 4 px Val( 2p) 0.76373 -0.03047 96 C 4 px Ryd( 3p) 0.00546 1.51096 97 C 4 px Ryd( 4p) 0.00034 3.09542 98 C 4 py Val( 2p) 1.06852 -0.07545 99 C 4 py Ryd( 3p) 0.00381 1.56243 100 C 4 py Ryd( 4p) 0.00019 2.64603 101 C 4 pz Val( 2p) 1.05087 -0.11799 102 C 4 pz Ryd( 3p) 0.00319 0.76503 103 C 4 pz Ryd( 4p) 0.00032 2.18616 104 C 4 dxy Ryd( 3d) 0.00159 2.61494 105 C 4 dxy Ryd( 4d) 0.00079 4.17447 106 C 4 dxz Ryd( 3d) 0.00118 1.29696 107 C 4 dxz Ryd( 4d) 0.00040 3.42841 108 C 4 dyz Ryd( 3d) 0.00018 1.58881 109 C 4 dyz Ryd( 4d) 0.00038 3.53049 110 C 4 dx2y2 Ryd( 3d) 0.00134 2.30912 111 C 4 dx2y2 Ryd( 4d) 0.00076 4.21072 112 C 4 dz2 Ryd( 3d) 0.00033 2.14143 113 C 4 dz2 Ryd( 4d) 0.00031 3.93275 114 C 4 f(0) Ryd( 4f) 0.00026 3.47667 115 C 4 f(C1) Ryd( 4f) 0.00010 3.50628 116 C 4 f(S1) Ryd( 4f) 0.00018 3.63352 117 C 4 f(C2) Ryd( 4f) 0.00008 3.63923 118 C 4 f(S2) Ryd( 4f) 0.00005 3.69249 119 C 4 f(C3) Ryd( 4f) 0.00008 4.73924 120 C 4 f(S3) Ryd( 4f) 0.00015 4.50156 121 C 5 S Cor( 1S) 1.99915 -10.39046 122 C 5 S Val( 2S) 0.97023 -0.20866 123 C 5 S Ryd( 3S) 0.00122 2.00828 124 C 5 S Ryd( 4S) 0.00015 2.84905 125 C 5 px Val( 2p) 1.07405 -0.06870 126 C 5 px Ryd( 3p) 0.00356 1.50809 127 C 5 px Ryd( 4p) 0.00024 3.17064 128 C 5 py Val( 2p) 1.14704 -0.07647 129 C 5 py Ryd( 3p) 0.00360 1.41626 130 C 5 py Ryd( 4p) 0.00007 3.08315 131 C 5 pz Val( 2p) 1.00555 -0.11182 132 C 5 pz Ryd( 3p) 0.00114 0.78532 133 C 5 pz Ryd( 4p) 0.00016 2.16391 134 C 5 dxy Ryd( 3d) 0.00155 2.40990 135 C 5 dxy Ryd( 4d) 0.00077 3.77521 136 C 5 dxz Ryd( 3d) 0.00026 1.51065 137 C 5 dxz Ryd( 4d) 0.00025 3.21704 138 C 5 dyz Ryd( 3d) 0.00047 1.47762 139 C 5 dyz Ryd( 4d) 0.00009 3.24565 140 C 5 dx2y2 Ryd( 3d) 0.00106 2.62061 141 C 5 dx2y2 Ryd( 4d) 0.00043 3.79696 142 C 5 dz2 Ryd( 3d) 0.00049 2.28822 143 C 5 dz2 Ryd( 4d) 0.00012 3.58398 144 C 5 f(0) Ryd( 4f) 0.00022 3.42424 145 C 5 f(C1) Ryd( 4f) 0.00018 3.64058 146 C 5 f(S1) Ryd( 4f) 0.00025 3.49239 147 C 5 f(C2) Ryd( 4f) 0.00006 3.61554 148 C 5 f(S2) Ryd( 4f) 0.00005 3.64875 149 C 5 f(C3) Ryd( 4f) 0.00012 4.87988 150 C 5 f(S3) Ryd( 4f) 0.00012 4.55014 151 C 6 S Cor( 1S) 1.99917 -10.38897 152 C 6 S Val( 2S) 0.96061 -0.20392 153 C 6 S Ryd( 3S) 0.00119 1.95251 154 C 6 S Ryd( 4S) 0.00014 2.87386 155 C 6 px Val( 2p) 1.09247 -0.07173 156 C 6 px Ryd( 3p) 0.00398 1.50826 157 C 6 px Ryd( 4p) 0.00021 3.18021 158 C 6 py Val( 2p) 1.11040 -0.07114 159 C 6 py Ryd( 3p) 0.00295 1.39971 160 C 6 py Ryd( 4p) 0.00014 3.16379 161 C 6 pz Val( 2p) 1.07139 -0.11683 162 C 6 pz Ryd( 3p) 0.00150 0.77135 163 C 6 pz Ryd( 4p) 0.00018 2.18894 164 C 6 dxy Ryd( 3d) 0.00123 2.40347 165 C 6 dxy Ryd( 4d) 0.00085 3.91317 166 C 6 dxz Ryd( 3d) 0.00030 1.30089 167 C 6 dxz Ryd( 4d) 0.00024 3.28351 168 C 6 dyz Ryd( 3d) 0.00035 1.33878 169 C 6 dyz Ryd( 4d) 0.00014 3.33037 170 C 6 dx2y2 Ryd( 3d) 0.00115 2.59368 171 C 6 dx2y2 Ryd( 4d) 0.00035 3.84386 172 C 6 dz2 Ryd( 3d) 0.00052 2.26670 173 C 6 dz2 Ryd( 4d) 0.00014 3.70663 174 C 6 f(0) Ryd( 4f) 0.00028 3.41713 175 C 6 f(C1) Ryd( 4f) 0.00020 3.60749 176 C 6 f(S1) Ryd( 4f) 0.00023 3.51361 177 C 6 f(C2) Ryd( 4f) 0.00004 3.67510 178 C 6 f(S2) Ryd( 4f) 0.00006 3.62512 179 C 6 f(C3) Ryd( 4f) 0.00012 4.90418 180 C 6 f(S3) Ryd( 4f) 0.00010 4.54051 181 C 7 S Cor( 1S) 1.99911 -10.43811 182 C 7 S Val( 2S) 0.86525 -0.15523 183 C 7 S Ryd( 3S) 0.00177 2.03128 184 C 7 S Ryd( 4S) 0.00009 2.26714 185 C 7 px Val( 2p) 0.90301 -0.04732 186 C 7 px Ryd( 3p) 0.00420 1.39753 187 C 7 px Ryd( 4p) 0.00015 3.21286 188 C 7 py Val( 2p) 1.06989 -0.07473 189 C 7 py Ryd( 3p) 0.00293 1.52763 190 C 7 py Ryd( 4p) 0.00015 2.51423 191 C 7 pz Val( 2p) 0.97320 -0.10718 192 C 7 pz Ryd( 3p) 0.00167 0.77083 193 C 7 pz Ryd( 4p) 0.00014 2.16309 194 C 7 dxy Ryd( 3d) 0.00188 2.53047 195 C 7 dxy Ryd( 4d) 0.00073 4.19124 196 C 7 dxz Ryd( 3d) 0.00062 1.44670 197 C 7 dxz Ryd( 4d) 0.00076 3.36085 198 C 7 dyz Ryd( 3d) 0.00021 1.56767 199 C 7 dyz Ryd( 4d) 0.00033 3.44356 200 C 7 dx2y2 Ryd( 3d) 0.00166 2.30630 201 C 7 dx2y2 Ryd( 4d) 0.00042 3.98170 202 C 7 dz2 Ryd( 3d) 0.00021 2.11710 203 C 7 dz2 Ryd( 4d) 0.00023 4.16821 204 C 7 f(0) Ryd( 4f) 0.00018 3.53252 205 C 7 f(C1) Ryd( 4f) 0.00009 3.60998 206 C 7 f(S1) Ryd( 4f) 0.00016 3.61061 207 C 7 f(C2) Ryd( 4f) 0.00004 3.70430 208 C 7 f(S2) Ryd( 4f) 0.00004 3.72156 209 C 7 f(C3) Ryd( 4f) 0.00006 4.90102 210 C 7 f(S3) Ryd( 4f) 0.00006 4.54000 211 C 8 S Cor( 1S) 1.99917 -10.38850 212 C 8 S Val( 2S) 0.96049 -0.20329 213 C 8 S Ryd( 3S) 0.00129 1.96828 214 C 8 S Ryd( 4S) 0.00017 2.87190 215 C 8 px Val( 2p) 1.07083 -0.06976 216 C 8 px Ryd( 3p) 0.00351 1.57846 217 C 8 px Ryd( 4p) 0.00018 3.05962 218 C 8 py Val( 2p) 1.13841 -0.07230 219 C 8 py Ryd( 3p) 0.00322 1.51630 220 C 8 py Ryd( 4p) 0.00027 2.57305 221 C 8 pz Val( 2p) 1.06118 -0.11509 222 C 8 pz Ryd( 3p) 0.00147 0.81561 223 C 8 pz Ryd( 4p) 0.00037 2.15187 224 C 8 dxy Ryd( 3d) 0.00156 2.40261 225 C 8 dxy Ryd( 4d) 0.00071 3.81347 226 C 8 dxz Ryd( 3d) 0.00025 1.51716 227 C 8 dxz Ryd( 4d) 0.00025 3.24822 228 C 8 dyz Ryd( 3d) 0.00056 1.44350 229 C 8 dyz Ryd( 4d) 0.00010 3.26478 230 C 8 dx2y2 Ryd( 3d) 0.00096 2.63866 231 C 8 dx2y2 Ryd( 4d) 0.00042 3.82880 232 C 8 dz2 Ryd( 3d) 0.00053 2.32926 233 C 8 dz2 Ryd( 4d) 0.00012 3.62146 234 C 8 f(0) Ryd( 4f) 0.00024 3.43521 235 C 8 f(C1) Ryd( 4f) 0.00017 3.64647 236 C 8 f(S1) Ryd( 4f) 0.00017 3.51028 237 C 8 f(C2) Ryd( 4f) 0.00005 3.62835 238 C 8 f(S2) Ryd( 4f) 0.00005 3.66018 239 C 8 f(C3) Ryd( 4f) 0.00012 4.87332 240 C 8 f(S3) Ryd( 4f) 0.00011 4.58478 241 C 9 S Cor( 1S) 1.99914 -10.38988 242 C 9 S Val( 2S) 0.97121 -0.20715 243 C 9 S Ryd( 3S) 0.00135 1.90080 244 C 9 S Ryd( 4S) 0.00018 3.05404 245 C 9 px Val( 2p) 1.09778 -0.06850 246 C 9 px Ryd( 3p) 0.00311 1.59361 247 C 9 px Ryd( 4p) 0.00020 3.05399 248 C 9 py Val( 2p) 1.12102 -0.07120 249 C 9 py Ryd( 3p) 0.00329 1.40190 250 C 9 py Ryd( 4p) 0.00012 3.18180 251 C 9 pz Val( 2p) 1.00368 -0.10917 252 C 9 pz Ryd( 3p) 0.00127 0.78717 253 C 9 pz Ryd( 4p) 0.00012 2.24981 254 C 9 dxy Ryd( 3d) 0.00106 2.53971 255 C 9 dxy Ryd( 4d) 0.00086 3.66556 256 C 9 dxz Ryd( 3d) 0.00038 1.57316 257 C 9 dxz Ryd( 4d) 0.00021 3.04336 258 C 9 dyz Ryd( 3d) 0.00047 1.61432 259 C 9 dyz Ryd( 4d) 0.00011 3.07205 260 C 9 dx2y2 Ryd( 3d) 0.00139 3.05002 261 C 9 dx2y2 Ryd( 4d) 0.00024 3.61672 262 C 9 dz2 Ryd( 3d) 0.00058 2.57243 263 C 9 dz2 Ryd( 4d) 0.00008 3.35879 264 C 9 f(0) Ryd( 4f) 0.00027 3.41691 265 C 9 f(C1) Ryd( 4f) 0.00018 3.64446 266 C 9 f(S1) Ryd( 4f) 0.00023 3.50450 267 C 9 f(C2) Ryd( 4f) 0.00004 3.69648 268 C 9 f(S2) Ryd( 4f) 0.00008 3.61429 269 C 9 f(C3) Ryd( 4f) 0.00014 4.87499 270 C 9 f(S3) Ryd( 4f) 0.00007 4.56307 271 H 10 S Val( 1S) 0.77133 0.06808 272 H 10 S Ryd( 2S) 0.00074 1.15304 273 H 10 S Ryd( 3S) 0.00016 1.86459 274 H 10 px Ryd( 3p) 0.00015 4.21240 275 H 10 px Ryd( 2p) 0.00007 3.27580 276 H 10 py Ryd( 3p) 0.00024 4.29242 277 H 10 py Ryd( 2p) 0.00007 3.74617 278 H 10 pz Ryd( 3p) 0.00004 3.92146 279 H 10 pz Ryd( 2p) 0.00010 1.77727 280 H 10 dxy Ryd( 3d) 0.00007 4.17090 281 H 10 dxz Ryd( 3d) 0.00003 3.77128 282 H 10 dyz Ryd( 3d) 0.00005 3.94211 283 H 10 dx2y2 Ryd( 3d) 0.00007 4.17034 284 H 10 dz2 Ryd( 3d) 0.00006 4.00334 285 H 11 S Val( 1S) 0.79340 0.04733 286 H 11 S Ryd( 2S) 0.00137 0.65736 287 H 11 S Ryd( 3S) 0.00021 2.28704 288 H 11 px Ryd( 3p) 0.00007 3.67965 289 H 11 px Ryd( 2p) 0.00007 3.32074 290 H 11 py Ryd( 3p) 0.00018 4.75798 291 H 11 py Ryd( 2p) 0.00011 3.54472 292 H 11 pz Ryd( 2p) 0.00013 2.72863 293 H 11 pz Ryd( 3p) 0.00003 2.80131 294 H 11 dxy Ryd( 3d) 0.00005 4.20245 295 H 11 dxz Ryd( 3d) 0.00002 3.61175 296 H 11 dyz Ryd( 3d) 0.00006 4.00969 297 H 11 dx2y2 Ryd( 3d) 0.00005 4.18146 298 H 11 dz2 Ryd( 3d) 0.00007 4.00380 299 N 12 S Cor( 1S) 1.99955 -14.57565 300 N 12 S Val( 2S) 1.34825 -0.61738 301 N 12 S Ryd( 3S) 0.00026 1.71668 302 N 12 S Ryd( 4S) 0.00003 8.72884 303 N 12 px Val( 2p) 1.27620 -0.23412 304 N 12 px Ryd( 3p) 0.00109 0.70994 305 N 12 px Ryd( 4p) 0.00014 4.74567 306 N 12 py Val( 2p) 1.38624 -0.23694 307 N 12 py Ryd( 3p) 0.00208 0.92624 308 N 12 py Ryd( 4p) 0.00006 4.18257 309 N 12 pz Val( 2p) 1.76464 -0.29793 310 N 12 pz Ryd( 3p) 0.00472 0.65137 311 N 12 pz Ryd( 4p) 0.00006 3.51237 312 N 12 dxy Ryd( 3d) 0.00105 1.76789 313 N 12 dxy Ryd( 4d) 0.00015 5.20007 314 N 12 dxz Ryd( 3d) 0.00182 1.46230 315 N 12 dxz Ryd( 4d) 0.00004 4.74596 316 N 12 dyz Ryd( 3d) 0.00367 1.48113 317 N 12 dyz Ryd( 4d) 0.00003 4.93177 318 N 12 dx2y2 Ryd( 3d) 0.00238 1.75140 319 N 12 dx2y2 Ryd( 4d) 0.00003 5.03325 320 N 12 dz2 Ryd( 3d) 0.00350 1.54706 321 N 12 dz2 Ryd( 4d) 0.00008 4.86999 322 N 12 f(0) Ryd( 4f) 0.00028 4.55822 323 N 12 f(C1) Ryd( 4f) 0.00016 4.70725 324 N 12 f(S1) Ryd( 4f) 0.00018 4.63568 325 N 12 f(C2) Ryd( 4f) 0.00003 4.83902 326 N 12 f(S2) Ryd( 4f) 0.00002 4.90179 327 N 12 f(C3) Ryd( 4f) 0.00012 5.27317 328 N 12 f(S3) Ryd( 4f) 0.00004 5.14054 329 H 13 S Val( 1S) 0.62717 0.10356 330 H 13 S Ryd( 2S) 0.00071 0.99064 331 H 13 S Ryd( 3S) 0.00034 1.75340 332 H 13 px Ryd( 2p) 0.00016 2.70594 333 H 13 px Ryd( 3p) 0.00016 3.91750 334 H 13 py Ryd( 2p) 0.00006 3.85965 335 H 13 py Ryd( 3p) 0.00024 3.88508 336 H 13 pz Ryd( 2p) 0.00051 1.98735 337 H 13 pz Ryd( 3p) 0.00003 3.65764 338 H 13 dxy Ryd( 3d) 0.00004 4.29661 339 H 13 dxz Ryd( 3d) 0.00004 3.72193 340 H 13 dyz Ryd( 3d) 0.00006 3.93861 341 H 13 dx2y2 Ryd( 3d) 0.00005 4.19830 342 H 13 dz2 Ryd( 3d) 0.00002 3.75921 343 H 14 S Val( 1S) 0.62683 0.10396 344 H 14 S Ryd( 2S) 0.00059 1.31093 345 H 14 S Ryd( 3S) 0.00035 1.42758 346 H 14 px Ryd( 2p) 0.00018 2.34463 347 H 14 px Ryd( 3p) 0.00010 3.86466 348 H 14 py Ryd( 2p) 0.00006 3.63239 349 H 14 py Ryd( 3p) 0.00020 3.90648 350 H 14 pz Ryd( 2p) 0.00050 2.53855 351 H 14 pz Ryd( 3p) 0.00011 3.73134 352 H 14 dxy Ryd( 3d) 0.00004 4.04124 353 H 14 dxz Ryd( 3d) 0.00003 3.81747 354 H 14 dyz Ryd( 3d) 0.00007 4.12776 355 H 14 dx2y2 Ryd( 3d) 0.00005 4.04966 356 H 14 dz2 Ryd( 3d) 0.00003 3.87322 357 H 15 S Val( 1S) 0.79234 0.04812 358 H 15 S Ryd( 2S) 0.00087 1.13915 359 H 15 S Ryd( 3S) 0.00019 1.89095 360 H 15 px Ryd( 3p) 0.00015 4.28521 361 H 15 px Ryd( 2p) 0.00008 3.13176 362 H 15 py Ryd( 3p) 0.00022 4.43232 363 H 15 py Ryd( 2p) 0.00010 3.43549 364 H 15 pz Ryd( 3p) 0.00006 3.87599 365 H 15 pz Ryd( 2p) 0.00011 1.76453 366 H 15 dxy Ryd( 3d) 0.00009 4.14974 367 H 15 dxz Ryd( 3d) 0.00003 3.75228 368 H 15 dyz Ryd( 3d) 0.00005 3.93218 369 H 15 dx2y2 Ryd( 3d) 0.00006 4.14634 370 H 15 dz2 Ryd( 3d) 0.00008 4.00002 371 H 16 S Val( 1S) 0.77928 0.05632 372 H 16 S Ryd( 2S) 0.00079 1.07467 373 H 16 S Ryd( 3S) 0.00018 1.91166 374 H 16 px Ryd( 3p) 0.00008 4.08354 375 H 16 px Ryd( 2p) 0.00008 2.87827 376 H 16 py Ryd( 3p) 0.00033 4.29716 377 H 16 py Ryd( 2p) 0.00008 4.04007 378 H 16 pz Ryd( 3p) 0.00002 3.85993 379 H 16 pz Ryd( 2p) 0.00010 1.67163 380 H 16 dxy Ryd( 3d) 0.00008 4.20051 381 H 16 dxz Ryd( 3d) 0.00002 3.62268 382 H 16 dyz Ryd( 3d) 0.00006 4.00237 383 H 16 dx2y2 Ryd( 3d) 0.00008 4.17729 384 H 16 dz2 Ryd( 3d) 0.00007 3.98496 385 O 17 S Cor( 1S) 1.99976 -19.32115 386 O 17 S Val( 2S) 1.69572 -1.00162 387 O 17 S Ryd( 3S) 0.00027 2.45632 388 O 17 S Ryd( 4S) 0.00005 8.83724 389 O 17 px Val( 2p) 1.83274 -0.33738 390 O 17 px Ryd( 3p) 0.00188 1.10087 391 O 17 px Ryd( 4p) 0.00002 4.25910 392 O 17 py Val( 2p) 1.53140 -0.32935 393 O 17 py Ryd( 3p) 0.00110 1.09306 394 O 17 py Ryd( 4p) 0.00012 4.80796 395 O 17 pz Val( 2p) 1.49386 -0.31117 396 O 17 pz Ryd( 3p) 0.00100 0.99434 397 O 17 pz Ryd( 4p) 0.00008 4.45369 398 O 17 dxy Ryd( 3d) 0.00401 1.81137 399 O 17 dxy Ryd( 4d) 0.00005 6.44801 400 O 17 dxz Ryd( 3d) 0.00260 1.71291 401 O 17 dxz Ryd( 4d) 0.00004 6.37320 402 O 17 dyz Ryd( 3d) 0.00737 2.07329 403 O 17 dyz Ryd( 4d) 0.00004 6.64872 404 O 17 dx2y2 Ryd( 3d) 0.00489 1.82679 405 O 17 dx2y2 Ryd( 4d) 0.00004 6.45361 406 O 17 dz2 Ryd( 3d) 0.00483 1.65174 407 O 17 dz2 Ryd( 4d) 0.00005 6.36283 408 O 17 f(0) Ryd( 4f) 0.00009 5.49440 409 O 17 f(C1) Ryd( 4f) 0.00005 5.36298 410 O 17 f(S1) Ryd( 4f) 0.00022 5.68469 411 O 17 f(C2) Ryd( 4f) 0.00020 5.60935 412 O 17 f(S2) Ryd( 4f) 0.00017 5.61546 413 O 17 f(C3) Ryd( 4f) 0.00016 5.54145 414 O 17 f(S3) Ryd( 4f) 0.00015 5.54229 415 H 18 S Val( 1S) 0.76797 0.02373 416 H 18 S Ryd( 2S) 0.00048 0.58682 417 H 18 S Ryd( 3S) 0.00012 1.90369 418 H 18 px Ryd( 3p) 0.00002 3.90872 419 H 18 px Ryd( 2p) 0.00017 1.56385 420 H 18 py Ryd( 3p) 0.00045 4.16493 421 H 18 py Ryd( 2p) 0.00003 3.90090 422 H 18 pz Ryd( 3p) 0.00008 3.94094 423 H 18 pz Ryd( 2p) 0.00007 1.97703 424 H 18 dxy Ryd( 3d) 0.00006 3.92779 425 H 18 dxz Ryd( 3d) 0.00006 3.50052 426 H 18 dyz Ryd( 3d) 0.00010 4.02442 427 H 18 dx2y2 Ryd( 3d) 0.00010 3.96174 428 H 18 dz2 Ryd( 3d) 0.00003 3.73014 429 H 19 S Val( 1S) 0.76966 0.02555 430 H 19 S Ryd( 2S) 0.00057 0.52740 431 H 19 S Ryd( 3S) 0.00012 1.96807 432 H 19 px Ryd( 3p) 0.00003 3.91525 433 H 19 px Ryd( 2p) 0.00015 1.54182 434 H 19 py Ryd( 3p) 0.00002 3.91237 435 H 19 py Ryd( 2p) 0.00008 1.57359 436 H 19 pz Ryd( 2p) 0.00051 4.22905 437 H 19 pz Ryd( 3p) 0.00002 4.26253 438 H 19 dxy Ryd( 3d) 0.00002 3.42723 439 H 19 dxz Ryd( 3d) 0.00010 4.00280 440 H 19 dyz Ryd( 3d) 0.00009 4.00440 441 H 19 dx2y2 Ryd( 3d) 0.00002 3.43433 442 H 19 dz2 Ryd( 3d) 0.00012 4.28729 443 H 20 S Val( 1S) 0.77224 0.03689 444 H 20 S Ryd( 2S) 0.00066 0.56595 445 H 20 S Ryd( 3S) 0.00013 1.93131 446 H 20 px Ryd( 3p) 0.00028 4.04670 447 H 20 px Ryd( 2p) 0.00011 2.85722 448 H 20 py Ryd( 3p) 0.00021 3.98073 449 H 20 py Ryd( 2p) 0.00007 2.68042 450 H 20 pz Ryd( 3p) 0.00010 3.91640 451 H 20 pz Ryd( 2p) 0.00003 1.96577 452 H 20 dxy Ryd( 3d) 0.00011 3.97514 453 H 20 dxz Ryd( 3d) 0.00009 3.79167 454 H 20 dyz Ryd( 3d) 0.00006 3.75820 455 H 20 dx2y2 Ryd( 3d) 0.00006 3.94435 456 H 20 dz2 Ryd( 3d) 0.00004 3.72689 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom C 7 Population inversion found on atom H 10 Population inversion found on atom H 11 Population inversion found on atom H 13 Population inversion found on atom H 14 Population inversion found on atom H 15 Population inversion found on atom H 16 Population inversion found on atom H 18 Population inversion found on atom H 20 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69135 1.99938 4.68562 0.00635 6.69135 C 2 0.82868 1.99953 3.13649 0.03530 5.17132 O 3 -0.53585 1.99972 6.52140 0.01473 8.53585 C 4 0.24554 1.99877 3.73237 0.02332 5.75446 C 5 -0.21266 1.99915 4.19688 0.01663 6.21266 C 6 -0.25063 1.99917 4.23487 0.01659 6.25063 C 7 0.17075 1.99911 3.81134 0.01880 5.82925 C 8 -0.24691 1.99917 4.23090 0.01684 6.24691 C 9 -0.20888 1.99914 4.19369 0.01605 6.20888 H 10 0.22680 0.00000 0.77133 0.00186 0.77320 H 11 0.20419 0.00000 0.79340 0.00241 0.79581 N 12 -0.79691 1.99955 5.77533 0.02203 7.79691 H 13 0.37042 0.00000 0.62717 0.00241 0.62958 H 14 0.37087 0.00000 0.62683 0.00230 0.62913 H 15 0.20556 0.00000 0.79234 0.00210 0.79444 H 16 0.21874 0.00000 0.77928 0.00198 0.78126 O 17 -0.58296 1.99976 6.55372 0.02948 8.58296 H 18 0.23027 0.00000 0.76797 0.00176 0.76973 H 19 0.22851 0.00000 0.76966 0.00183 0.77149 H 20 0.22581 0.00000 0.77224 0.00194 0.77419 ======================================================================= * Total * 0.00000 21.99245 57.77284 0.23471 80.00000 Natural Population -------------------------------------------------------- Core 21.99245 ( 99.9657% of 22) Valence 57.77284 ( 99.6084% of 58) Natural Minimal Basis 79.76529 ( 99.7066% of 80) Natural Rydberg Basis 0.23471 ( 0.2934% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.55) C 2 [core]2S( 0.80)2p( 2.34)3p( 0.02)4d( 0.01) O 3 [core]2S( 1.60)2p( 4.92)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.85)2p( 2.88)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.27)3p( 0.01) C 7 [core]2S( 0.87)2p( 2.95)3p( 0.01) C 8 [core]2S( 0.96)2p( 3.27)3p( 0.01) C 9 [core]2S( 0.97)2p( 3.22)3p( 0.01) H 10 1S( 0.77) H 11 1S( 0.79) N 12 [core]2S( 1.35)2p( 4.43)3p( 0.01)3d( 0.01) H 13 1S( 0.63) H 14 1S( 0.63) H 15 1S( 0.79) H 16 1S( 0.78) O 17 [core]2S( 1.70)2p( 4.86)3d( 0.02) H 18 1S( 0.77) H 19 1S( 0.77) H 20 1S( 0.77) 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 75.99853 4.00147 11 23 0 6 6 7 0.46 2(2) 1.90 75.99853 4.00147 11 23 0 6 6 7 0.46 3(1) 1.80 76.25769 3.74231 11 21 0 8 3 5 0.46 4(2) 1.80 76.25769 3.74231 11 21 0 8 3 5 0.46 5(1) 1.70 77.54386 2.45614 11 23 0 6 1 5 0.40 6(2) 1.70 77.54386 2.45614 11 23 0 6 1 5 0.40 7(1) 1.60 78.09801 1.90199 11 24 0 5 0 5 0.45 8(2) 1.60 78.07530 1.92470 11 24 0 5 0 5 0.46 9(3) 1.60 77.54386 2.45614 11 23 0 6 1 5 0.40 10(4) 1.60 78.09801 1.90199 11 24 0 5 0 5 0.45 11(5) 1.60 78.07530 1.92470 11 24 0 5 0 5 0.46 12(6) 1.60 77.54386 2.45614 11 23 0 6 1 5 0.40 13(7) 1.60 78.09801 1.90199 11 24 0 5 0 5 0.45 14(8) 1.60 78.07530 1.92470 11 24 0 5 0 5 0.46 15(9) 1.60 77.54386 2.45614 11 23 0 6 1 5 0.40 16(1) 1.50 78.09801 1.90199 11 24 0 5 0 5 0.45 17(2) 1.50 78.07530 1.92470 11 24 0 5 0 5 0.46 18(3) 1.50 77.54386 2.45614 11 23 0 6 1 5 0.40 19(4) 1.50 78.09801 1.90199 11 24 0 5 0 5 0.45 20(5) 1.50 78.07530 1.92470 11 24 0 5 0 5 0.46 21(6) 1.50 77.54386 2.45614 11 23 0 6 1 5 0.40 22(7) 1.50 78.09801 1.90199 11 24 0 5 0 5 0.45 23(8) 1.50 78.07530 1.92470 11 24 0 5 0 5 0.46 24(9) 1.50 77.54386 2.45614 11 23 0 6 1 5 0.40 25(1) 1.60 78.09801 1.90199 11 24 0 5 0 5 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 21.99245 ( 99.966% of 22) Valence Lewis 56.10557 ( 96.734% of 58) ================== ============================ Total Lewis 78.09801 ( 97.623% of 80) ----------------------------------------------------- Valence non-Lewis 1.75903 ( 2.199% of 80) Rydberg non-Lewis 0.14296 ( 0.179% of 80) ================== ============================ Total non-Lewis 1.90199 ( 2.377% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98381) BD ( 1) C 1 - C 2 ( 51.43%) 0.7172* C 1 s( 26.91%)p 2.71( 73.01%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0002 0.5187 -0.0076 -0.0014 0.7820 0.0029 -0.0070 -0.2921 0.0017 -0.0004 0.1820 0.0004 -0.0005 -0.0136 -0.0003 0.0090 0.0006 -0.0003 0.0054 0.0171 0.0000 -0.0105 0.0019 -0.0058 -0.0011 0.0014 0.0006 0.0026 0.0027 -0.0059 ( 48.57%) 0.6969* C 2 s( 37.00%)p 1.70( 62.94%)d 0.00( 0.06%) f 0.00( 0.01%) -0.0004 0.6079 0.0207 0.0062 -0.7408 -0.0109 0.0103 0.2391 0.0064 -0.0051 -0.1521 -0.0019 0.0039 -0.0128 -0.0029 0.0099 0.0010 0.0066 -0.0093 0.0060 0.0091 -0.0020 -0.0081 0.0032 0.0026 -0.0017 -0.0036 0.0009 -0.0019 0.0069 2. (1.97441) BD ( 1) C 1 - H 18 ( 61.21%) 0.7824* C 1 s( 23.90%)p 3.18( 76.04%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0002 0.4889 0.0021 0.0005 -0.1067 -0.0083 0.0002 0.7949 -0.0005 0.0015 0.3422 -0.0022 0.0012 0.0003 0.0025 0.0009 0.0020 0.0133 -0.0024 -0.0161 0.0009 -0.0048 0.0010 -0.0062 -0.0012 0.0005 0.0006 0.0008 0.0035 -0.0034 ( 38.79%) 0.6228* H 18 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0005 0.0004 0.0032 0.0015 -0.0236 0.0008 -0.0093 0.0006 -0.0038 -0.0011 0.0076 -0.0089 -0.0036 3. (1.97778) BD ( 1) C 1 - H 19 ( 61.19%) 0.7823* C 1 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0002 -0.4920 -0.0011 -0.0002 0.1050 0.0074 0.0007 -0.0546 -0.0018 0.0008 0.8622 -0.0009 0.0014 0.0007 0.0007 0.0005 0.0026 0.0024 0.0006 0.0014 0.0017 -0.0213 0.0022 0.0043 0.0021 -0.0009 0.0017 -0.0014 -0.0027 0.0052 ( 38.81%) 0.6230* H 19 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0006 -0.0003 -0.0032 -0.0013 0.0025 0.0001 -0.0253 0.0010 0.0008 -0.0040 0.0015 0.0001 -0.0120 4. (1.98789) BD ( 1) C 1 - H 20 ( 61.22%) 0.7824* C 1 s( 24.95%)p 3.01( 75.00%)d 0.00( 0.04%) f 0.00( 0.01%) -0.0002 0.4995 0.0016 0.0007 -0.6042 -0.0041 -0.0030 -0.5284 0.0039 -0.0006 0.3252 -0.0026 0.0001 0.0151 -0.0013 -0.0097 0.0004 -0.0092 0.0027 -0.0005 -0.0003 -0.0050 0.0016 -0.0062 -0.0012 0.0009 -0.0007 0.0001 0.0017 -0.0052 ( 38.78%) 0.6227* H 20 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0003 0.0003 0.0184 -0.0009 0.0155 0.0016 -0.0097 -0.0011 0.0098 -0.0061 -0.0045 0.0018 -0.0039 5. (1.98889) BD ( 1) C 2 - O 3 ( 31.44%) 0.5607* C 2 s( 27.84%)p 2.59( 72.03%)d 0.00( 0.13%) f 0.00( 0.00%) -0.0001 -0.5276 0.0000 0.0068 -0.6424 0.0039 0.0085 -0.4285 0.0246 0.0070 0.3507 -0.0169 -0.0056 -0.0226 -0.0086 0.0191 0.0055 0.0121 0.0075 -0.0050 -0.0031 0.0062 0.0034 -0.0008 0.0003 0.0000 0.0004 0.0042 0.0014 -0.0001 ( 68.56%) 0.8280* O 3 s( 30.72%)p 2.25( 69.17%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0001 -0.5543 0.0027 0.0013 0.5633 -0.0133 0.0000 0.4702 -0.0042 -0.0024 -0.3912 0.0070 0.0008 -0.0176 -0.0042 0.0151 0.0027 0.0194 0.0019 0.0067 0.0000 0.0017 0.0000 0.0056 -0.0011 -0.0004 -0.0028 -0.0054 -0.0001 0.0071 6. (1.99777) BD ( 1) C 2 - O 17 ( 35.06%) 0.5921* C 2 s( 35.17%)p 1.84( 64.78%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.5925 -0.0256 -0.0052 0.1880 -0.0008 -0.0012 -0.6302 0.0400 -0.0014 0.4612 -0.0322 0.0017 -0.0052 -0.0046 0.0036 0.0035 -0.0088 -0.0138 -0.0083 -0.0047 0.0010 -0.0013 -0.0026 0.0009 -0.0032 -0.0059 -0.0032 -0.0028 0.0032 ( 64.94%) 0.8059* O 17 s( 41.51%)p 1.39( 57.82%)d 0.02( 0.65%) f 0.00( 0.03%) 0.0000 0.6443 -0.0035 0.0001 -0.1548 0.0048 0.0001 0.5882 -0.0216 -0.0043 -0.4554 0.0169 0.0037 -0.0219 -0.0012 0.0170 0.0008 -0.0632 -0.0040 -0.0411 -0.0023 0.0039 -0.0001 0.0051 -0.0017 0.0056 0.0104 0.0060 0.0049 -0.0054 7. (1.99160) BD ( 2) C 2 - O 17 ( 30.21%) 0.5496* C 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.20%) f 0.00( 0.01%) 0.0000 0.0045 -0.0031 -0.0018 0.0330 -0.0013 -0.0003 0.5986 0.0180 0.0135 0.7983 0.0178 0.0176 0.0055 0.0000 0.0096 0.0004 -0.0123 0.0018 0.0211 -0.0018 0.0355 -0.0031 -0.0034 -0.0032 -0.0027 0.0057 0.0005 -0.0011 0.0050 ( 69.79%) 0.8354* O 17 s( 0.01%)p 1.00( 99.53%)d 0.00( 0.45%) f 0.00( 0.02%) 0.0000 0.0092 -0.0003 -0.0001 0.0342 -0.0004 0.0002 0.6097 -0.0005 -0.0004 0.7889 -0.0002 0.0000 -0.0063 -0.0001 -0.0120 0.0001 0.0163 0.0002 -0.0319 -0.0004 -0.0547 0.0001 0.0055 0.0037 -0.0100 0.0000 -0.0016 0.0024 -0.0056 8. (1.98787) BD ( 1) O 3 - C 4 ( 67.93%) 0.8242* O 3 s( 32.67%)p 2.06( 67.24%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0001 0.5716 -0.0005 -0.0009 0.7920 -0.0086 0.0001 -0.1697 -0.0028 0.0019 0.1278 0.0038 -0.0024 -0.0151 -0.0027 0.0120 0.0018 -0.0072 0.0014 0.0138 0.0040 -0.0085 -0.0028 -0.0010 -0.0058 -0.0004 -0.0007 -0.0005 0.0077 -0.0007 ( 32.07%) 0.5663* C 4 s( 24.63%)p 3.05( 75.25%)d 0.00( 0.11%) f 0.00( 0.01%) -0.0002 0.4959 -0.0194 -0.0050 -0.8500 0.0143 0.0199 0.1346 -0.0188 -0.0014 -0.1036 0.0144 -0.0005 0.0093 -0.0110 -0.0063 0.0091 0.0016 -0.0020 0.0129 0.0200 -0.0101 -0.0110 0.0007 0.0071 -0.0023 0.0000 -0.0018 -0.0030 0.0008 9. (1.97790) BD ( 1) C 4 - C 5 ( 50.20%) 0.7086* C 4 s( 37.30%)p 1.68( 62.65%)d 0.00( 0.04%) f 0.00( 0.01%) -0.0001 0.6107 0.0017 0.0022 0.4317 0.0168 -0.0035 0.6307 -0.0130 -0.0003 0.2047 -0.0025 0.0011 0.0088 0.0127 0.0026 0.0051 0.0006 0.0058 0.0013 -0.0030 -0.0011 -0.0073 -0.0054 -0.0035 -0.0056 -0.0028 0.0048 -0.0040 -0.0005 ( 49.80%) 0.7057* C 5 s( 35.35%)p 1.83( 64.54%)d 0.00( 0.10%) f 0.00( 0.02%) 0.0001 0.5945 0.0017 0.0059 -0.4921 0.0249 0.0043 -0.6033 -0.0057 0.0024 -0.1962 0.0026 0.0007 0.0154 0.0116 0.0049 0.0038 0.0115 0.0041 -0.0164 -0.0012 -0.0116 -0.0063 0.0063 0.0042 0.0067 0.0014 -0.0058 0.0049 -0.0047 10. (1.67919) BD ( 2) C 4 - C 5 ( 52.11%) 0.7219* C 4 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.0051 0.0072 0.0005 -0.1490 -0.0176 -0.0028 -0.2155 -0.0028 -0.0018 0.9644 0.0168 0.0148 -0.0021 -0.0022 0.0105 0.0054 0.0014 0.0054 -0.0004 0.0008 0.0025 0.0032 -0.0125 0.0044 0.0065 0.0010 -0.0038 -0.0007 0.0001 ( 47.89%) 0.6920* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0001 -0.0016 0.0022 -0.0003 -0.1293 -0.0035 -0.0014 -0.2110 -0.0033 -0.0028 0.9685 0.0056 0.0122 0.0016 0.0016 0.0001 -0.0020 -0.0151 -0.0066 -0.0049 -0.0006 -0.0073 -0.0024 -0.0120 0.0045 0.0067 0.0020 -0.0025 -0.0007 -0.0001 11. (1.98029) BD ( 1) C 4 - C 9 ( 50.22%) 0.7087* C 4 s( 37.99%)p 1.63( 61.97%)d 0.00( 0.03%) f 0.00( 0.01%) -0.0001 0.6163 0.0073 0.0000 0.2587 0.0061 -0.0018 -0.7324 0.0087 0.0018 -0.1270 0.0059 -0.0013 -0.0081 -0.0099 -0.0012 -0.0021 -0.0003 0.0038 -0.0015 -0.0080 -0.0010 -0.0082 0.0040 -0.0037 0.0076 0.0035 0.0008 -0.0037 0.0029 ( 49.78%) 0.7055* C 9 s( 34.96%)p 1.86( 64.91%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 0.5912 0.0045 0.0051 -0.3527 0.0198 0.0038 0.7139 0.0015 -0.0017 0.1211 0.0044 -0.0001 -0.0113 -0.0077 -0.0020 -0.0016 0.0100 0.0019 -0.0238 -0.0037 -0.0148 -0.0046 -0.0043 0.0043 -0.0095 -0.0033 -0.0015 0.0077 0.0001 12. (1.97623) BD ( 1) C 5 - C 6 ( 50.09%) 0.7078* C 5 s( 36.36%)p 1.75( 63.55%)d 0.00( 0.08%) f 0.00( 0.01%) -0.0001 0.6027 -0.0172 0.0009 0.7876 -0.0201 -0.0067 -0.0785 -0.0242 0.0009 0.0890 -0.0082 -0.0007 -0.0156 -0.0014 0.0009 0.0028 0.0010 -0.0006 0.0109 0.0126 -0.0146 -0.0054 -0.0022 -0.0087 0.0017 0.0037 0.0010 0.0072 -0.0001 ( 49.91%) 0.7065* C 6 s( 36.35%)p 1.75( 63.55%)d 0.00( 0.08%) f 0.00( 0.02%) -0.0001 0.6027 -0.0171 0.0014 -0.7824 0.0156 0.0066 0.1280 -0.0277 -0.0004 -0.0768 -0.0042 0.0012 0.0086 -0.0043 0.0075 0.0021 0.0033 -0.0008 0.0156 0.0129 -0.0125 -0.0069 0.0024 0.0094 -0.0018 -0.0018 -0.0010 -0.0053 0.0058 13. (1.97385) BD ( 1) C 5 - H 16 ( 60.88%) 0.7803* C 5 s( 28.26%)p 2.54( 71.69%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0004 0.5314 0.0119 -0.0068 -0.3439 -0.0101 0.0011 0.7640 0.0113 -0.0011 0.1214 0.0012 0.0003 -0.0101 -0.0081 -0.0023 -0.0018 0.0019 0.0014 -0.0094 -0.0063 -0.0041 -0.0028 -0.0043 0.0058 -0.0104 -0.0046 -0.0009 0.0042 0.0002 ( 39.12%) 0.6254* H 16 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0008 0.0011 0.0094 0.0005 -0.0200 0.0022 -0.0031 0.0007 -0.0064 -0.0016 0.0018 -0.0064 -0.0034 14. (1.97602) BD ( 1) C 6 - C 7 ( 49.33%) 0.7023* C 6 s( 35.55%)p 1.81( 64.34%)d 0.00( 0.09%) f 0.00( 0.02%) 0.0001 0.5963 0.0017 0.0046 0.3536 -0.0244 -0.0040 -0.7102 0.0022 0.0044 -0.1151 -0.0030 0.0002 -0.0058 -0.0107 -0.0007 -0.0015 0.0095 0.0032 -0.0193 -0.0077 -0.0132 -0.0077 0.0042 -0.0039 0.0090 0.0030 0.0015 -0.0075 -0.0006 ( 50.67%) 0.7119* C 7 s( 35.47%)p 1.82( 64.48%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.5955 0.0089 0.0004 -0.2979 -0.0149 0.0030 0.7356 -0.0022 -0.0015 0.1212 -0.0029 0.0005 -0.0060 -0.0140 -0.0015 -0.0027 -0.0015 0.0040 -0.0013 -0.0102 0.0014 -0.0083 -0.0037 0.0035 -0.0080 -0.0037 -0.0001 0.0043 -0.0019 15. (1.64100) BD ( 2) C 6 - C 7 ( 53.86%) 0.7339* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0006 -0.0044 0.0000 -0.1305 -0.0034 -0.0012 -0.2210 -0.0004 -0.0026 0.9661 0.0093 0.0125 0.0026 0.0012 -0.0041 -0.0003 -0.0119 -0.0071 -0.0012 -0.0023 -0.0074 -0.0027 -0.0129 0.0048 0.0069 0.0018 -0.0019 -0.0004 -0.0004 ( 46.14%) 0.6792* C 7 s( 0.01%)p99.99( 99.94%)d 2.83( 0.03%) f 1.65( 0.02%) 0.0000 -0.0065 -0.0082 -0.0019 -0.1450 -0.0056 -0.0044 -0.2126 -0.0046 -0.0030 0.9658 0.0131 0.0111 0.0019 0.0009 -0.0089 -0.0101 0.0017 0.0093 0.0019 0.0037 -0.0050 0.0010 -0.0108 0.0047 0.0065 0.0016 -0.0006 -0.0003 -0.0004 16. (1.97542) BD ( 1) C 6 - H 15 ( 60.28%) 0.7764* C 6 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0004 0.5294 0.0127 -0.0060 0.4936 0.0142 -0.0011 0.6546 0.0047 -0.0016 0.2161 0.0015 -0.0010 0.0115 0.0108 0.0027 0.0032 0.0030 0.0038 -0.0018 -0.0033 -0.0043 -0.0023 -0.0076 -0.0066 -0.0073 -0.0021 0.0057 -0.0029 0.0008 ( 39.72%) 0.6302* H 15 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0012 0.0011 -0.0129 0.0039 -0.0158 0.0048 -0.0054 0.0008 0.0082 0.0020 0.0027 -0.0019 -0.0027 17. (1.97593) BD ( 1) C 7 - C 8 ( 50.71%) 0.7121* C 7 s( 35.43%)p 1.82( 64.52%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.5951 0.0102 0.0018 -0.4525 -0.0143 0.0033 -0.6317 0.0062 0.0008 -0.2029 -0.0010 0.0008 0.0040 0.0162 0.0017 0.0051 -0.0012 0.0057 0.0058 -0.0019 0.0020 -0.0076 0.0057 0.0039 0.0059 0.0018 -0.0051 0.0035 -0.0007 ( 49.29%) 0.7021* C 8 s( 35.50%)p 1.81( 64.39%)d 0.00( 0.09%) f 0.00( 0.02%) 0.0001 0.5958 0.0016 0.0048 0.4984 -0.0216 -0.0021 0.5956 0.0055 -0.0027 0.2005 -0.0016 -0.0004 0.0163 0.0111 0.0042 0.0043 0.0104 0.0045 -0.0142 -0.0014 -0.0119 -0.0058 -0.0058 -0.0047 -0.0056 -0.0007 0.0058 -0.0047 0.0054 18. (1.99086) BD ( 1) C 7 - N 12 ( 40.58%) 0.6370* C 7 s( 29.07%)p 2.44( 70.89%)d 0.00( 0.04%) f 0.00( 0.00%) -0.0001 0.5385 -0.0268 -0.0038 0.8270 -0.0234 -0.0082 -0.1178 0.0045 0.0016 0.1015 -0.0086 -0.0026 0.0041 -0.0036 -0.0058 0.0046 0.0042 -0.0008 -0.0110 0.0104 -0.0014 -0.0056 -0.0018 -0.0039 0.0008 0.0020 0.0008 0.0009 -0.0008 ( 59.42%) 0.7708* N 12 s( 36.58%)p 1.73( 63.18%)d 0.01( 0.23%) f 0.00( 0.02%) 0.0001 0.6047 0.0082 0.0016 -0.7795 0.0122 0.0034 0.1138 -0.0016 -0.0013 -0.1047 0.0005 0.0038 -0.0130 -0.0010 0.0250 0.0003 -0.0006 0.0000 0.0301 0.0040 -0.0239 -0.0024 0.0028 0.0093 -0.0030 -0.0001 -0.0013 -0.0076 0.0026 19. (1.97526) BD ( 1) C 8 - C 9 ( 49.96%) 0.7068* C 8 s( 36.60%)p 1.73( 63.31%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 0.6047 -0.0179 0.0018 -0.7861 0.0196 0.0041 0.0828 0.0221 -0.0027 -0.0856 0.0074 -0.0001 -0.0152 -0.0019 0.0017 0.0021 0.0003 -0.0004 0.0101 0.0124 -0.0127 -0.0063 0.0028 0.0087 -0.0005 -0.0033 -0.0012 -0.0077 0.0001 ( 50.04%) 0.7074* C 9 s( 36.37%)p 1.75( 63.52%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0002 0.6028 -0.0181 0.0026 0.7820 -0.0121 -0.0056 -0.1260 0.0282 0.0003 0.0825 0.0045 -0.0001 0.0090 -0.0072 0.0079 0.0012 0.0032 -0.0014 0.0197 0.0093 -0.0148 -0.0040 -0.0031 -0.0093 0.0019 0.0020 0.0011 0.0060 -0.0050 20. (1.70614) BD ( 2) C 8 - C 9 ( 52.56%) 0.7250* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0024 -0.0042 -0.0008 -0.1298 -0.0021 -0.0022 -0.2148 -0.0013 -0.0041 0.9675 0.0099 0.0167 0.0007 0.0013 -0.0067 -0.0085 0.0131 0.0024 0.0025 0.0017 0.0022 -0.0002 -0.0125 0.0050 0.0081 0.0004 -0.0002 0.0006 -0.0003 ( 47.44%) 0.6888* C 9 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0001 -0.0071 -0.0037 -0.0001 -0.1325 -0.0009 0.0005 -0.2233 0.0004 -0.0022 0.9653 0.0033 0.0087 -0.0050 -0.0008 0.0132 0.0070 0.0115 -0.0027 0.0028 -0.0025 0.0061 0.0019 -0.0122 0.0032 0.0081 -0.0005 -0.0023 -0.0006 0.0007 21. (1.97751) BD ( 1) C 8 - H 11 ( 60.29%) 0.7765* C 8 s( 27.85%)p 2.59( 72.09%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0004 -0.5275 -0.0134 0.0067 -0.3383 -0.0118 0.0035 0.7686 0.0042 -0.0117 0.1239 0.0014 -0.0014 0.0139 0.0059 0.0027 0.0013 -0.0057 -0.0006 0.0115 0.0062 0.0102 0.0019 -0.0028 0.0039 -0.0065 -0.0029 -0.0007 0.0029 -0.0005 ( 39.71%) 0.6302* H 11 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) -0.9998 0.0008 -0.0013 0.0044 -0.0060 -0.0119 0.0101 -0.0014 0.0021 0.0038 0.0010 -0.0012 0.0029 0.0020 22. (1.97361) BD ( 1) C 9 - H 10 ( 61.28%) 0.7828* C 9 s( 28.62%)p 2.49( 71.32%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0004 -0.5349 -0.0101 0.0073 0.4942 0.0116 -0.0014 0.6503 0.0068 -0.0004 0.2142 0.0071 0.0013 -0.0121 -0.0097 -0.0052 -0.0008 -0.0052 -0.0017 0.0032 0.0025 0.0033 0.0017 -0.0082 -0.0061 -0.0071 -0.0016 0.0064 -0.0024 0.0025 ( 38.72%) 0.6223* H 10 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0012 -0.0006 -0.0131 0.0006 -0.0170 0.0015 -0.0057 0.0034 -0.0077 -0.0030 -0.0031 0.0028 0.0023 23. (1.98654) BD ( 1) N 12 - H 13 ( 68.66%) 0.8286* N 12 s( 25.56%)p 2.90( 74.20%)d 0.01( 0.23%) f 0.00( 0.01%) -0.0003 0.5055 -0.0032 -0.0014 0.5035 -0.0179 -0.0007 0.6930 -0.0126 -0.0009 -0.0877 -0.0033 -0.0002 0.0216 0.0053 -0.0182 0.0013 -0.0233 0.0012 -0.0248 0.0010 -0.0179 -0.0016 0.0016 -0.0044 -0.0085 -0.0016 0.0008 -0.0019 0.0029 ( 31.34%) 0.5598* H 13 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0023 0.0007 0.0035 -0.0123 0.0006 -0.0190 0.0017 0.0044 0.0048 -0.0015 -0.0031 -0.0027 -0.0045 24. (1.98660) BD ( 1) N 12 - H 14 ( 68.68%) 0.8287* N 12 s( 25.56%)p 2.90( 74.19%)d 0.01( 0.23%) f 0.00( 0.01%) -0.0003 0.5056 -0.0032 -0.0015 0.3475 -0.0145 -0.0003 -0.6725 0.0163 0.0008 -0.4104 0.0034 0.0003 -0.0041 -0.0050 -0.0162 -0.0013 0.0412 0.0006 -0.0143 -0.0016 0.0098 -0.0020 0.0087 -0.0022 0.0022 0.0025 0.0028 -0.0025 -0.0015 ( 31.32%) 0.5596* H 14 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0022 0.0004 0.0033 -0.0083 -0.0023 0.0171 0.0009 0.0128 -0.0029 -0.0021 0.0068 -0.0019 -0.0004 25. (1.99937) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 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 26. (1.99952) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99972) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99878) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 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 29. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 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 30. (1.99917) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 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 31. (1.99911) CR ( 1) C 7 s(100.00%) 1.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 32. (1.99917) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 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 33. (1.99914) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 34. (1.99954) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99976) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.95372) LP ( 1) O 3 s( 36.24%)p 1.76( 63.71%)d 0.00( 0.05%) f 0.00( 0.00%) -0.0002 0.6020 -0.0013 0.0018 -0.2301 -0.0055 0.0014 0.6493 0.0046 0.0022 -0.4032 -0.0015 -0.0014 0.0069 -0.0005 -0.0060 0.0008 0.0166 -0.0017 0.0099 -0.0014 0.0013 0.0001 0.0018 0.0010 0.0001 0.0010 -0.0008 -0.0024 0.0017 37. (1.81252) LP ( 2) O 3 s( 0.33%)p99.99( 99.56%)d 0.27( 0.09%) f 0.04( 0.01%) 0.0001 0.0579 0.0005 0.0001 -0.0325 -0.0008 -0.0005 -0.5723 -0.0064 -0.0001 -0.8167 -0.0062 -0.0011 0.0018 -0.0010 0.0003 -0.0014 0.0079 -0.0011 -0.0135 0.0024 -0.0250 0.0043 0.0031 0.0040 0.0050 -0.0067 -0.0009 0.0024 -0.0044 38. (1.86917) LP ( 1) N 12 s( 12.16%)p 7.21( 87.68%)d 0.01( 0.15%) f 0.00( 0.01%) 0.0003 0.3486 -0.0028 0.0015 0.1172 -0.0027 -0.0006 -0.2261 -0.0079 -0.0008 0.9003 0.0351 0.0038 0.0025 0.0003 -0.0086 -0.0009 0.0159 -0.0018 0.0003 -0.0005 -0.0341 0.0047 -0.0092 -0.0018 0.0055 0.0025 0.0015 -0.0035 0.0008 39. (1.97679) LP ( 1) O 17 s( 58.37%)p 0.71( 41.52%)d 0.00( 0.11%) f 0.00( 0.00%) -0.0005 0.7640 0.0017 0.0002 0.1266 -0.0017 0.0007 -0.5068 0.0008 -0.0040 0.3773 -0.0015 0.0030 0.0083 0.0002 -0.0062 -0.0002 0.0271 0.0006 0.0149 0.0004 0.0001 0.0001 -0.0011 0.0005 -0.0015 -0.0029 -0.0015 -0.0014 0.0019 40. (1.85100) LP ( 2) O 17 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.31%) f 0.00( 0.02%) 0.0001 0.0034 0.0039 -0.0003 0.9774 0.0122 0.0004 0.1382 0.0024 -0.0007 -0.1492 -0.0040 0.0005 0.0403 -0.0013 -0.0308 0.0011 -0.0107 0.0005 -0.0170 0.0010 0.0092 -0.0007 -0.0014 0.0028 0.0025 0.0045 -0.0075 -0.0075 -0.0051 41. (0.00157) RY*( 1) C 1 s( 0.33%)p99.99( 94.81%)d14.14( 4.60%) f 0.82( 0.27%) 0.0000 -0.0006 0.0570 -0.0003 -0.0007 0.3479 -0.0327 0.0062 0.7215 0.0196 -0.0037 -0.5521 -0.0098 0.0787 -0.0029 -0.0531 0.0047 0.0600 0.0578 0.1471 0.0804 -0.0438 -0.0011 -0.0056 0.0087 -0.0167 -0.0366 -0.0201 -0.0118 0.0200 42. (0.00071) RY*( 2) C 1 s( 26.11%)p 2.00( 52.24%)d 0.72( 18.86%) f 0.11( 2.79%) 0.0000 -0.0081 0.5082 -0.0526 0.0029 -0.6964 -0.1119 -0.0020 0.1204 -0.0431 -0.0006 -0.0910 0.0155 0.0151 0.0268 -0.0500 -0.0521 0.1812 0.2074 0.2420 0.2059 -0.0745 0.0069 0.0054 -0.0295 0.0431 0.1026 0.0566 0.0660 -0.0838 43. (0.00041) RY*( 3) C 1 s( 0.00%)p 1.00( 74.22%)d 0.19( 14.34%) f 0.15( 11.44%) 0.0000 0.0008 0.0048 -0.0017 0.0018 -0.0262 0.0296 -0.0057 -0.4884 0.1222 -0.0045 -0.6795 0.1594 -0.1722 0.0192 -0.2080 0.0312 0.0317 -0.1166 -0.1120 0.0761 -0.0651 0.1788 -0.0963 0.1894 -0.0929 0.1280 -0.0965 0.1569 0.1014 44. (0.00019) RY*( 4) C 1 s( 13.64%)p 1.55( 21.16%)d 3.88( 52.97%) f 0.90( 12.23%) 0.0000 0.0004 0.3504 0.1167 -0.0198 0.4106 -0.0889 0.0024 -0.1609 0.0137 -0.0026 0.0842 -0.0394 -0.4790 -0.2129 0.3346 0.1915 0.0939 0.1255 0.2261 0.1337 -0.1107 -0.0203 -0.1294 0.0791 0.0689 0.1673 0.0732 -0.0454 -0.2431 45. (0.00012) RY*( 5) C 1 s( 4.18%)p 6.00( 25.11%)d15.26( 63.79%) f 1.65( 6.92%) 0.0000 -0.0016 0.2033 -0.0223 0.0046 -0.2808 -0.0606 -0.0084 0.2165 0.1782 0.0033 -0.1173 -0.2759 -0.2670 -0.1986 0.1681 0.1844 -0.1876 -0.3684 -0.4004 -0.3448 0.0217 -0.1197 -0.1208 0.0507 0.0035 -0.0017 -0.0262 -0.2168 0.0658 46. (0.00012) RY*( 6) C 1 s( 0.12%)p96.58( 11.71%)d99.99( 57.03%) f99.99( 31.14%) 0.0000 -0.0006 0.0316 -0.0146 0.0007 -0.0710 -0.0771 0.0039 0.0636 0.1386 0.0124 -0.0009 0.2875 -0.0357 -0.2781 0.1666 -0.2205 -0.2352 -0.1725 0.1160 0.0854 0.4592 0.3141 0.2481 0.2309 -0.1125 -0.2665 -0.0689 0.0416 -0.3262 47. (0.00003) RY*( 7) C 1 s( 1.31%)p42.69( 55.72%)d26.03( 33.97%) f 6.91( 9.01%) 48. (0.00002) RY*( 8) C 1 s( 17.16%)p 0.56( 9.68%)d 2.66( 45.60%) f 1.61( 27.55%) 49. (0.00000) RY*( 9) C 1 s( 17.14%)p 0.58( 10.02%)d 4.17( 71.46%) f 0.08( 1.38%) 50. (0.00001) RY*(10) C 1 s( 5.07%)p 1.77( 8.98%)d14.16( 71.84%) f 2.78( 14.11%) 51. (0.00000) RY*(11) C 1 s( 1.85%)p 7.99( 14.79%)d43.28( 80.10%) f 1.76( 3.26%) 52. (0.00000) RY*(12) C 1 s( 0.40%)p99.99( 78.61%)d29.41( 11.62%) f23.72( 9.37%) 53. (0.00000) RY*(13) C 1 s( 6.16%)p 0.82( 5.08%)d13.49( 83.13%) f 0.91( 5.64%) 54. (0.00000) RY*(14) C 1 s( 0.02%)p64.19( 1.23%)d99.99( 97.95%) f42.17( 0.81%) 55. (0.00000) RY*(15) C 1 s( 97.43%)p 0.02( 1.80%)d 0.01( 0.68%) f 0.00( 0.10%) 56. (0.00000) RY*(16) C 1 s( 0.23%)p68.58( 15.57%)d99.99( 81.77%) f10.70( 2.43%) 57. (0.00000) RY*(17) C 1 s( 1.64%)p47.56( 77.83%)d10.85( 17.75%) f 1.70( 2.78%) 58. (0.00000) RY*(18) C 1 s( 0.95%)p15.39( 14.69%)d83.74( 79.90%) f 4.68( 4.46%) 59. (0.00000) RY*(19) C 1 s( 0.20%)p10.02( 2.04%)d50.94( 10.35%) f99.99( 87.42%) 60. (0.00000) RY*(20) C 1 s( 0.12%)p56.86( 7.05%)d60.48( 7.49%) f99.99( 85.34%) 61. (0.00000) RY*(21) C 1 s( 0.16%)p10.83( 1.72%)d10.94( 1.73%) f99.99( 96.39%) 62. (0.00000) RY*(22) C 1 s( 1.48%)p 2.53( 3.75%)d10.34( 15.33%) f53.56( 79.43%) 63. (0.00000) RY*(23) C 1 s( 2.13%)p 1.43( 3.06%)d 3.58( 7.63%) f40.92( 87.18%) 64. (0.00000) RY*(24) C 1 s( 0.88%)p 5.98( 5.27%)d19.98( 17.60%) f86.54( 76.25%) 65. (0.00000) RY*(25) C 1 s( 1.31%)p 3.12( 4.10%)d39.84( 52.29%) f32.22( 42.30%) 66. (0.01703) RY*( 1) C 2 s( 8.83%)p10.26( 90.65%)d 0.05( 0.46%) f 0.01( 0.05%) 0.0000 0.0191 0.2966 -0.0016 -0.0086 0.0509 -0.0151 -0.0453 -0.7620 0.0055 0.0397 0.5651 0.0028 -0.0015 0.0264 0.0002 -0.0236 -0.0443 0.0271 -0.0151 0.0200 -0.0018 -0.0074 0.0011 -0.0071 0.0022 0.0042 0.0135 0.0164 -0.0014 67. (0.00484) RY*( 2) C 2 s( 12.72%)p 4.62( 58.83%)d 2.19( 27.91%) f 0.04( 0.54%) 0.0000 0.0071 0.3558 0.0251 0.0232 0.7494 0.0308 0.0077 0.0932 0.0463 -0.0073 -0.1195 -0.0048 -0.4103 -0.1013 0.2802 0.0789 0.0553 0.0392 0.0365 0.0667 0.0509 -0.0529 0.0481 0.0068 0.0391 0.0315 -0.0161 0.0015 0.0150 68. (0.00379) RY*( 3) C 2 s( 0.10%)p21.95( 2.16%)d99.99( 91.90%) f59.34( 5.84%) 0.0000 0.0001 0.0247 0.0194 0.0035 0.0407 0.0025 0.0231 -0.0451 -0.0699 0.0292 -0.0683 -0.0835 0.2053 -0.1091 0.3109 -0.1151 0.2302 -0.0542 -0.3884 0.1031 -0.7143 0.1654 0.0728 -0.0222 -0.2147 0.0567 -0.0027 -0.0277 -0.0504 69. (0.00249) RY*( 4) C 2 s( 17.35%)p 0.69( 11.95%)d 3.80( 65.87%) f 0.28( 4.84%) 0.0000 -0.0014 0.3631 -0.2040 -0.0207 0.2488 -0.1023 -0.0021 0.1040 -0.1264 0.0053 -0.1206 0.0732 0.4435 0.1147 -0.3227 -0.0784 -0.4039 0.0761 -0.3744 -0.1125 0.0878 0.0950 0.0272 0.0852 0.0604 0.1266 0.0095 -0.1119 -0.0900 70. (0.00121) RY*( 5) C 2 s( 0.66%)p99.99( 78.81%)d27.99( 18.53%) f 3.02( 2.00%) 0.0000 -0.0010 -0.0168 0.0796 -0.0029 0.0067 0.0099 0.0184 -0.5352 0.0197 0.0261 -0.7071 -0.0009 -0.1617 -0.0151 -0.3701 -0.0485 0.0991 -0.0274 -0.0144 0.0126 -0.0698 -0.0616 0.0383 0.0394 0.0101 -0.1076 -0.0209 0.0215 -0.0665 71. (0.00059) RY*( 6) C 2 s( 2.40%)p 5.46( 13.12%)d33.02( 79.31%) f 2.15( 5.16%) 0.0000 -0.0036 0.1470 0.0490 0.0154 -0.3307 0.0427 0.0166 0.0878 0.0292 0.0004 0.0844 -0.0618 -0.5305 -0.0698 -0.0528 0.2503 -0.0778 -0.2114 -0.5964 -0.1443 0.1013 0.0618 0.1269 0.0481 0.0188 -0.0156 -0.0551 -0.0850 -0.1495 72. (0.00041) RY*( 7) C 2 s( 44.34%)p 0.58( 25.58%)d 0.61( 26.86%) f 0.07( 3.22%) 0.0000 -0.0028 0.6088 -0.2697 0.0189 -0.4461 0.0360 -0.0090 0.0870 -0.0624 0.0044 -0.1708 0.1201 -0.1288 -0.0872 0.1303 -0.0170 -0.0686 0.2528 0.3391 -0.0178 -0.1879 0.0890 -0.0555 -0.1053 0.0226 0.0265 -0.0315 0.1123 -0.0570 73. (0.00041) RY*( 8) C 2 s( 0.65%)p24.29( 15.90%)d99.99( 73.65%) f14.96( 9.79%) 0.0000 -0.0001 0.0794 0.0154 -0.0018 0.1181 0.0075 -0.0021 0.2530 -0.0308 0.0169 0.2823 0.0046 -0.2026 0.2468 -0.6230 -0.0134 0.1977 0.0647 0.1432 0.2652 -0.3220 0.0920 0.1695 0.0350 -0.0772 -0.1949 0.0219 0.0469 -0.1462 74. (0.00016) RY*( 9) C 2 s( 49.79%)p 0.17( 8.71%)d 0.70( 35.03%) f 0.13( 6.47%) 0.0000 -0.0065 0.4598 0.5352 0.0169 -0.1038 0.2233 -0.0106 0.1070 0.0609 0.0045 -0.0303 -0.1000 0.3362 -0.0393 -0.0670 0.1276 0.2591 -0.3093 0.0873 0.0427 0.1097 -0.1752 -0.0538 0.0987 -0.0571 -0.0499 -0.0468 -0.1828 0.1034 75. (0.00007) RY*(10) C 2 s( 6.77%)p 7.93( 53.75%)d 5.32( 36.02%) f 0.51( 3.45%) 76. (0.00005) RY*(11) C 2 s( 0.96%)p11.35( 10.93%)d84.33( 81.25%) f 7.12( 6.86%) 77. (0.00001) RY*(12) C 2 s( 0.83%)p76.53( 63.31%)d34.95( 28.91%) f 8.41( 6.96%) 78. (0.00001) RY*(13) C 2 s( 15.89%)p 2.29( 36.39%)d 2.97( 47.23%) f 0.03( 0.49%) 79. (0.00000) RY*(14) C 2 s( 12.76%)p 0.44( 5.60%)d 6.39( 81.49%) f 0.01( 0.15%) 80. (0.00000) RY*(15) C 2 s( 0.48%)p23.38( 11.18%)d99.99( 88.16%) f 0.38( 0.18%) 81. (0.00000) RY*(16) C 2 s( 16.98%)p 0.10( 1.69%)d 4.79( 81.26%) f 0.00( 0.07%) 82. (0.00001) RY*(17) C 2 s( 1.42%)p60.42( 85.84%)d 3.29( 4.68%) f 5.68( 8.06%) 83. (0.00000) RY*(18) C 2 s( 1.15%)p 8.14( 9.35%)d77.07( 88.48%) f 0.90( 1.03%) 84. (0.00000) RY*(19) C 2 s( 0.04%)p11.17( 0.48%)d99.99( 7.48%) f99.99( 92.00%) 85. (0.00000) RY*(20) C 2 s( 0.38%)p13.64( 5.22%)d 9.60( 3.67%) f99.99( 90.73%) 86. (0.00000) RY*(21) C 2 s( 0.75%)p 2.11( 1.58%)d 9.56( 7.17%) f99.99( 90.49%) 87. (0.00000) RY*(22) C 2 s( 2.20%)p 1.98( 4.36%)d 4.65( 10.23%) f37.80( 83.20%) 88. (0.00000) RY*(23) C 2 s( 0.36%)p 2.21( 0.80%)d 2.82( 1.02%) f99.99( 97.82%) 89. (0.00000) RY*(24) C 2 s( 1.29%)p 1.62( 2.09%)d 3.98( 5.12%) f71.04( 91.50%) 90. (0.00000) RY*(25) C 2 s( 0.89%)p 2.46( 2.18%)d 8.90( 7.88%) f99.99( 89.06%) 91. (0.00374) RY*( 1) O 3 s( 20.15%)p 3.81( 76.73%)d 0.15( 2.96%) f 0.01( 0.15%) 0.0000 -0.0010 0.4473 0.0381 0.0015 -0.2835 0.0109 -0.0041 0.8058 0.0518 -0.0019 -0.1704 -0.0755 -0.0468 -0.0432 0.0192 0.0348 -0.0511 -0.0055 -0.1171 -0.0726 0.0437 0.0215 -0.0084 -0.0114 0.0000 0.0108 0.0200 0.0286 0.0024 92. (0.00297) RY*( 2) O 3 s( 3.74%)p24.87( 93.12%)d 0.77( 2.88%) f 0.07( 0.26%) 0.0000 -0.0003 0.1914 0.0284 0.0006 -0.2368 0.0287 0.0048 -0.3900 0.0592 0.0062 -0.8476 -0.0142 0.0543 -0.0117 0.1322 0.0194 -0.0224 -0.0148 -0.0431 -0.0130 0.0550 0.0456 0.0213 0.0094 0.0052 -0.0304 0.0063 0.0136 -0.0292 93. (0.00083) RY*( 3) O 3 s( 33.33%)p 1.66( 55.40%)d 0.29( 9.54%) f 0.05( 1.72%) 0.0000 -0.0021 0.5648 -0.1196 -0.0055 -0.3806 0.2050 -0.0043 -0.3573 0.2421 0.0038 0.3952 -0.1569 0.1797 -0.0206 -0.1626 0.0551 0.0513 0.0170 0.1540 -0.0412 -0.0699 0.0067 -0.0193 -0.0116 0.0328 0.0877 0.0303 0.0154 -0.0823 94. (0.00035) RY*( 4) O 3 s( 22.07%)p 2.39( 52.86%)d 1.04( 23.01%) f 0.09( 2.06%) 0.0000 -0.0002 0.4348 -0.1779 -0.0040 0.6739 -0.1536 0.0021 -0.0202 0.1541 -0.0078 -0.0773 -0.1434 -0.2305 -0.0894 0.1536 0.1077 -0.1217 0.1009 0.3241 -0.0482 0.0170 -0.0331 0.0280 0.1297 -0.0065 -0.0232 -0.0277 -0.0232 -0.0336 95. (0.00020) RY*( 5) O 3 s( 4.96%)p 4.83( 23.93%)d13.44( 66.62%) f 0.91( 4.49%) 0.0000 0.0001 0.0401 0.2190 -0.0037 0.1871 0.4207 -0.0021 0.0677 -0.1435 0.0155 -0.0121 -0.0421 0.2120 -0.1756 0.4475 0.1524 0.4408 -0.1445 0.0528 -0.0039 -0.3755 0.0896 -0.0770 -0.0864 0.0654 0.1063 0.0458 -0.1173 0.0067 96. (0.00013) RY*( 6) O 3 s( 4.39%)p 3.23( 14.20%)d18.15( 79.69%) f 0.39( 1.71%) 0.0000 0.0034 0.0270 0.2078 -0.0117 -0.0072 0.3370 0.0007 -0.0674 0.1264 0.0068 -0.0219 0.0850 -0.7845 0.0960 -0.2554 0.0934 0.1372 -0.0298 -0.1286 0.1705 -0.1008 0.1512 -0.0195 0.0276 0.0688 0.0631 -0.0093 -0.0335 -0.0779 97. (0.00011) RY*( 7) O 3 s( 1.22%)p16.02( 19.61%)d63.07( 77.21%) f 1.60( 1.96%) 0.0000 -0.0055 0.0851 0.0705 0.0283 0.3598 0.1679 0.0103 0.0534 -0.0302 -0.0012 -0.1703 -0.0687 0.3292 -0.2247 -0.6463 -0.3232 -0.0324 -0.0783 -0.1271 0.1131 -0.0860 0.2180 -0.0499 -0.0417 0.0356 0.0527 0.0905 0.0100 -0.0552 98. (0.00008) RY*( 8) O 3 s( 10.61%)p 1.42( 15.03%)d 6.66( 70.66%) f 0.35( 3.70%) 99. (0.00005) RY*( 9) O 3 s( 12.94%)p 0.47( 6.05%)d 5.42( 70.18%) f 0.84( 10.83%) 100. (0.00002) RY*(10) O 3 s( 4.98%)p 7.19( 35.80%)d10.22( 50.91%) f 1.67( 8.32%) 101. (0.00001) RY*(11) O 3 s( 62.76%)p 0.05( 3.04%)d 0.54( 33.79%) f 0.01( 0.40%) 102. (0.00000) RY*(12) O 3 s( 1.15%)p 4.80( 5.53%)d80.38( 92.63%) f 0.59( 0.68%) 103. (0.00000) RY*(13) O 3 s( 2.97%)p30.77( 91.33%)d 1.80( 5.34%) f 0.12( 0.36%) 104. (0.00000) RY*(14) O 3 s( 0.75%)p 2.38( 1.78%)d99.99( 96.65%) f 1.11( 0.83%) 105. (0.00001) RY*(15) O 3 s( 8.28%)p 9.65( 79.86%)d 1.35( 11.20%) f 0.08( 0.66%) 106. (0.00001) RY*(16) O 3 s( 2.06%)p 2.41( 4.96%)d45.01( 92.55%) f 0.21( 0.43%) 107. (0.00001) RY*(17) O 3 s( 1.09%)p10.43( 11.42%)d79.60( 87.15%) f 0.31( 0.34%) 108. (0.00000) RY*(18) O 3 s( 0.03%)p84.30( 2.63%)d99.99( 97.34%) f 0.14( 0.00%) 109. (0.00000) RY*(19) O 3 s( 0.27%)p 0.52( 0.14%)d 7.09( 1.89%) f99.99( 97.70%) 110. (0.00000) RY*(20) O 3 s( 0.65%)p 4.54( 2.94%)d 9.12( 5.91%) f99.99( 90.50%) 111. (0.00000) RY*(21) O 3 s( 0.17%)p 0.93( 0.16%)d 6.58( 1.14%) f99.99( 98.53%) 112. (0.00000) RY*(22) O 3 s( 0.85%)p 0.53( 0.45%)d 3.08( 2.62%) f99.99( 96.08%) 113. (0.00000) RY*(23) O 3 s( 0.24%)p 2.35( 0.57%)d15.01( 3.62%) f99.99( 95.57%) 114. (0.00001) RY*(24) O 3 s( 0.02%)p49.35( 0.98%)d99.99( 12.56%) f99.99( 86.44%) 115. (0.00001) RY*(25) O 3 s( 0.33%)p 5.36( 1.79%)d 4.89( 1.63%) f99.99( 96.24%) 116. (0.00565) RY*( 1) C 4 s( 1.16%)p72.06( 83.43%)d13.09( 15.16%) f 0.22( 0.26%) 0.0000 -0.0167 0.1039 0.0224 -0.0083 0.8953 -0.0892 -0.0122 -0.0143 0.0412 0.0158 -0.1448 -0.0390 0.0617 0.1044 -0.0812 -0.0922 -0.0876 0.0658 0.2545 -0.2063 0.0481 0.0127 -0.0175 0.0122 0.0040 0.0181 -0.0143 -0.0006 -0.0394 117. (0.00423) RY*( 2) C 4 s( 6.19%)p14.59( 90.28%)d 0.52( 3.20%) f 0.05( 0.34%) 0.0000 -0.0135 0.2471 0.0245 0.0122 0.0309 -0.0159 -0.0054 -0.7574 0.0523 -0.0137 0.5686 0.0376 -0.0447 -0.0305 0.0175 0.1065 0.0156 -0.0243 0.0592 -0.1027 0.0215 0.0453 0.0271 -0.0054 -0.0002 -0.0461 0.0022 0.0063 0.0215 118. (0.00264) RY*( 3) C 4 s( 34.47%)p 0.70( 24.20%)d 1.16( 39.82%) f 0.04( 1.52%) 0.0000 0.0111 0.5820 -0.0763 -0.0214 -0.0794 -0.0499 0.0193 0.4229 -0.0963 -0.0126 0.2018 0.0583 -0.3590 0.0512 0.4046 0.0357 -0.0864 0.0240 0.2003 -0.2106 0.0672 0.0682 0.0635 -0.0265 0.0008 -0.0892 0.0252 0.0204 0.0377 119. (0.00201) RY*( 4) C 4 s( 3.17%)p19.77( 62.77%)d10.64( 33.78%) f 0.09( 0.28%) 0.0000 0.0077 0.1770 -0.0188 -0.0121 -0.1563 -0.0024 0.0008 -0.4188 0.0369 0.0044 -0.6524 -0.0278 -0.5270 -0.0735 -0.0418 -0.1460 -0.0903 0.0701 0.0439 -0.0724 0.0912 -0.0553 -0.0040 0.0011 -0.0149 0.0382 -0.0080 0.0090 0.0303 120. (0.00124) RY*( 5) C 4 s( 0.72%)p13.77( 9.88%)d99.99( 78.72%) f14.89( 10.68%) 0.0000 0.0007 -0.0520 0.0668 -0.0067 0.2061 0.0359 -0.0071 -0.0459 0.1919 -0.0035 -0.0438 0.1183 -0.2624 0.4629 0.2737 0.2758 -0.0200 0.0360 -0.5310 0.2268 -0.0608 0.1199 0.0990 0.0040 0.0854 -0.0987 -0.0263 -0.1429 -0.2426 121. (0.00103) RY*( 6) C 4 s( 0.75%)p19.29( 14.42%)d99.99( 82.95%) f 2.52( 1.88%) 0.0000 0.0006 0.0841 0.0202 -0.0018 0.0185 0.0096 0.0112 0.2068 -0.0292 0.0046 0.3130 -0.0451 -0.4299 0.1058 -0.7428 -0.1662 -0.0387 0.0903 -0.1605 0.0602 0.0550 -0.1095 -0.0347 0.0370 0.0547 -0.0213 -0.0328 -0.0326 -0.1033 122. (0.00081) RY*( 7) C 4 s( 30.17%)p 0.11( 3.19%)d 2.15( 64.95%) f 0.06( 1.69%) 0.0000 0.0031 0.5472 0.0478 -0.0137 0.0589 0.0212 0.0024 0.0023 -0.0837 -0.0005 -0.1317 -0.0581 0.3910 -0.1852 -0.0645 -0.0677 0.0181 -0.0312 -0.5668 0.0341 0.3339 -0.1354 -0.0010 0.0767 -0.0541 0.0052 0.0191 -0.0474 0.0736 123. (0.00044) RY*( 8) C 4 s( 1.07%)p 1.29( 1.38%)d88.69( 94.98%) f 2.40( 2.57%) 0.0000 0.0018 0.1034 0.0024 -0.0016 -0.0911 -0.0495 -0.0018 -0.0164 0.0284 -0.0093 -0.0263 0.0342 0.1646 0.0341 -0.0546 0.0161 0.0676 0.8498 0.1267 0.2196 0.0876 0.3459 -0.0163 -0.0467 -0.0021 -0.0243 -0.1432 -0.0403 0.0233 124. (0.00033) RY*( 9) C 4 s( 10.22%)p 1.29( 13.19%)d 7.33( 74.98%) f 0.16( 1.61%) 0.0000 0.0024 0.3195 0.0114 -0.0043 -0.2243 0.1376 -0.0096 -0.0525 0.2223 -0.0006 -0.0985 0.0251 0.3448 0.5505 -0.1398 -0.1917 -0.3379 -0.0972 0.2134 0.0775 -0.2894 -0.1126 -0.0144 -0.0242 0.0496 -0.0024 0.0735 0.0129 -0.0853 125. (0.00020) RY*(10) C 4 s( 8.45%)p 0.83( 7.06%)d 9.77( 82.58%) f 0.23( 1.91%) 0.0000 -0.0087 0.2741 0.0964 0.0077 0.1319 0.1014 0.0015 -0.0070 -0.1498 0.0048 -0.0436 -0.1356 -0.0688 -0.2121 0.0252 -0.0775 0.4126 0.0208 -0.0367 0.2243 -0.7383 -0.0458 -0.0272 -0.0444 0.0279 0.0686 -0.0222 -0.1006 -0.0177 126. (0.00012) RY*(11) C 4 s( 1.29%)p42.25( 54.65%)d12.31( 15.93%) f21.74( 28.12%) 0.0000 -0.0012 0.1108 -0.0255 0.0035 0.0846 -0.1321 0.0042 0.1003 0.5971 -0.0027 -0.0099 0.3941 -0.0746 -0.1584 -0.1085 0.1501 0.0729 -0.1041 0.0287 0.2754 -0.0384 0.0037 -0.0689 -0.0068 -0.0500 0.0931 0.0707 0.2094 0.4652 127. (0.00007) RY*(12) C 4 s( 0.97%)p26.66( 25.94%)d70.60( 68.69%) f 4.52( 4.40%) 128. (0.00007) RY*(13) C 4 s( 23.14%)p 0.30( 6.98%)d 2.42( 55.97%) f 0.60( 13.90%) 129. (0.00004) RY*(14) C 4 s( 13.83%)p 3.13( 43.26%)d 2.39( 33.04%) f 0.71( 9.88%) 130. (0.00002) RY*(15) C 4 s( 2.63%)p24.40( 64.15%)d 6.84( 17.97%) f 5.80( 15.25%) 131. (0.00002) RY*(16) C 4 s( 21.47%)p 0.35( 7.41%)d 2.15( 46.26%) f 1.16( 24.86%) 132. (0.00003) RY*(17) C 4 s( 3.45%)p10.65( 36.71%)d12.56( 43.31%) f 4.79( 16.53%) 133. (0.00001) RY*(18) C 4 s( 1.05%)p 2.13( 2.24%)d91.60( 96.43%) f 0.26( 0.27%) 134. (0.00000) RY*(19) C 4 s( 0.56%)p 5.39( 3.04%)d13.35( 7.53%) f99.99( 88.87%) 135. (0.00000) RY*(20) C 4 s( 5.51%)p 0.67( 3.69%)d 0.97( 5.36%) f15.49( 85.43%) 136. (0.00000) RY*(21) C 4 s( 0.01%)p99.99( 12.85%)d99.99( 6.42%) f99.99( 80.71%) 137. (0.00000) RY*(22) C 4 s( 0.45%)p23.79( 10.60%)d13.13( 5.85%) f99.99( 83.10%) 138. (0.00000) RY*(23) C 4 s( 2.30%)p 2.17( 4.98%)d 3.02( 6.94%) f37.34( 85.79%) 139. (0.00000) RY*(24) C 4 s( 13.88%)p 0.37( 5.13%)d 0.56( 7.82%) f 5.27( 73.17%) 140. (0.00001) RY*(25) C 4 s( 13.16%)p 0.67( 8.78%)d 0.85( 11.14%) f 5.09( 66.92%) 141. (0.00487) RY*( 1) C 5 s( 0.07%)p99.99( 75.58%)d99.99( 23.98%) f 4.96( 0.37%) 0.0000 -0.0100 0.0252 -0.0026 -0.0055 0.5256 -0.0505 0.0207 -0.6840 -0.0029 0.0034 -0.0928 -0.0076 -0.3005 0.3060 -0.0827 0.0792 -0.0207 -0.0048 -0.1065 0.1746 0.0213 0.0096 -0.0015 -0.0135 0.0119 -0.0177 0.0031 -0.0286 -0.0470 142. (0.00192) RY*( 2) C 5 s( 1.46%)p66.20( 96.57%)d 1.04( 1.51%) f 0.32( 0.46%) 0.0000 -0.0090 0.1204 -0.0027 -0.0252 -0.7823 0.1751 -0.0077 -0.5375 0.0496 -0.0095 -0.1680 0.0505 0.0293 0.0770 -0.0320 0.0201 0.0003 0.0153 -0.0740 0.0236 0.0213 -0.0140 -0.0134 -0.0020 -0.0240 -0.0094 0.0099 -0.0098 -0.0596 143. (0.00113) RY*( 3) C 5 s( 13.97%)p 4.66( 65.08%)d 1.39( 19.39%) f 0.11( 1.56%) 0.0000 0.0027 0.3689 0.0596 0.0084 0.0080 -0.0571 0.0015 -0.2138 -0.0405 -0.0003 0.7728 0.0536 0.1161 -0.0411 -0.0756 0.0626 0.2615 -0.0500 0.2749 -0.1298 0.0731 -0.0208 -0.0253 0.0418 0.0026 0.0330 0.0609 0.0461 -0.0794 144. (0.00108) RY*( 4) C 5 s( 45.72%)p 0.48( 22.02%)d 0.67( 30.78%) f 0.03( 1.48%) 0.0000 0.0042 0.6666 0.1136 0.0126 0.1910 -0.0116 0.0021 -0.0558 -0.0304 0.0014 -0.4233 -0.0134 0.3065 -0.0817 0.1772 -0.1171 -0.1938 0.0750 0.2918 -0.1570 -0.0929 -0.0218 0.0064 -0.0277 -0.0173 -0.0358 -0.0668 0.0450 -0.0770 145. (0.00059) RY*( 5) C 5 s( 0.84%)p10.92( 9.17%)d99.56( 83.65%) f 7.54( 6.33%) 0.0000 0.0012 0.0907 -0.0133 -0.0132 -0.1687 -0.0316 -0.0147 0.2243 -0.1032 -0.0072 0.0237 0.0172 -0.6208 0.3948 -0.0907 -0.0655 -0.1837 0.0661 0.3835 -0.2366 -0.2025 0.0255 -0.0305 -0.1043 -0.0403 -0.0272 0.0027 -0.0892 -0.2030 146. (0.00041) RY*( 6) C 5 s( 2.91%)p 1.11( 3.22%)d31.06( 90.49%) f 1.16( 3.37%) 0.0000 -0.0022 0.1691 -0.0229 0.0118 0.0105 -0.0097 0.0011 0.0627 0.0349 -0.0092 0.0927 0.1343 0.1052 0.1402 -0.4856 -0.6313 -0.1013 -0.2153 -0.2943 0.0996 -0.2229 -0.1925 0.0175 0.0130 -0.0071 0.1316 -0.1127 -0.0295 0.0480 147. (0.00034) RY*( 7) C 5 s( 23.02%)p 0.47( 10.85%)d 2.75( 63.28%) f 0.12( 2.86%) 0.0000 -0.0071 0.4771 0.0502 0.0232 -0.0131 0.1182 -0.0032 0.2317 0.1921 0.0028 0.0550 -0.0141 -0.2297 0.0929 0.1251 0.2509 0.1921 0.0991 -0.6021 -0.0007 -0.1892 0.2187 0.0403 -0.0034 0.1400 -0.0077 0.0442 0.0717 -0.0134 148. (0.00015) RY*( 8) C 5 s( 2.14%)p24.87( 53.33%)d13.57( 29.09%) f 7.20( 15.44%) 0.0000 0.0017 0.1395 -0.0445 -0.0054 -0.1615 -0.6397 -0.0095 -0.0441 -0.2328 -0.0085 0.1313 -0.1562 -0.1381 -0.0269 0.1738 -0.0586 -0.3676 0.1620 -0.1920 0.0416 0.1793 -0.0728 0.0320 0.0850 0.0027 0.0416 0.0011 0.1526 0.3480 149. (0.00009) RY*( 9) C 5 s( 17.58%)p 0.79( 13.87%)d 2.66( 46.85%) f 1.23( 21.70%) 150. (0.00009) RY*(10) C 5 s( 10.72%)p 1.08( 11.57%)d 6.19( 66.36%) f 1.06( 11.35%) 151. (0.00007) RY*(11) C 5 s( 1.51%)p17.88( 26.95%)d45.49( 68.54%) f 2.00( 3.01%) 152. (0.00002) RY*(12) C 5 s( 0.54%)p26.16( 14.14%)d99.99( 76.31%) f16.68( 9.01%) 153. (0.00003) RY*(13) C 5 s( 35.91%)p 0.09( 3.33%)d 1.15( 41.39%) f 0.54( 19.37%) 154. (0.00000) RY*(14) C 5 s( 0.38%)p 4.08( 1.54%)d99.99( 97.33%) f 2.00( 0.75%) 155. (0.00000) RY*(15) C 5 s( 0.12%)p99.99( 84.82%)d99.99( 12.57%) f20.44( 2.48%) 156. (0.00001) RY*(16) C 5 s( 8.04%)p 0.62( 4.98%)d10.57( 84.93%) f 0.25( 2.05%) 157. (0.00001) RY*(17) C 5 s( 0.48%)p99.99( 73.68%)d52.28( 25.35%) f 0.99( 0.48%) 158. (0.00001) RY*(18) C 5 s( 1.37%)p 6.29( 8.63%)d62.74( 86.04%) f 2.88( 3.95%) 159. (0.00000) RY*(19) C 5 s( 0.17%)p 4.85( 0.84%)d23.13( 4.00%) f99.99( 94.99%) 160. (0.00000) RY*(20) C 5 s( 2.19%)p 0.47( 1.03%)d 1.61( 3.53%) f42.62( 93.25%) 161. (0.00000) RY*(21) C 5 s( 0.39%)p 1.19( 0.47%)d18.21( 7.18%) f99.99( 91.96%) 162. (0.00000) RY*(22) C 5 s( 0.23%)p 4.59( 1.06%)d33.46( 7.74%) f99.99( 90.96%) 163. (0.00000) RY*(23) C 5 s( 0.50%)p 2.31( 1.15%)d 5.59( 2.77%) f99.99( 95.58%) 164. (0.00001) RY*(24) C 5 s( 8.10%)p 0.58( 4.67%)d 0.89( 7.24%) f 9.88( 79.99%) 165. (0.00001) RY*(25) C 5 s( 21.66%)p 0.54( 11.76%)d 0.90( 19.42%) f 2.18( 47.16%) 166. (0.00487) RY*( 1) C 6 s( 0.12%)p99.99( 75.70%)d99.99( 23.97%) f 1.80( 0.21%) 0.0000 0.0088 0.0157 0.0292 -0.0084 0.6882 -0.0583 -0.0189 0.4989 0.0055 -0.0043 0.1742 -0.0157 -0.3373 0.3304 -0.0739 0.0742 -0.0236 0.0483 -0.0401 -0.0248 -0.0257 0.0004 -0.0056 -0.0075 -0.0051 0.0104 0.0111 -0.0036 0.0420 167. (0.00184) RY*( 2) C 6 s( 0.38%)p99.99( 91.66%)d19.94( 7.56%) f 1.04( 0.39%) 0.0000 -0.0114 0.0600 -0.0080 0.0204 0.6214 -0.1775 -0.0175 -0.6970 0.1116 0.0017 -0.0042 0.0028 0.1418 -0.1226 0.0135 -0.0413 0.0464 0.0039 -0.1593 -0.0081 0.0967 -0.0406 -0.0225 0.0105 -0.0266 -0.0350 -0.0051 -0.0142 -0.0343 168. (0.00133) RY*( 3) C 6 s( 1.03%)p85.27( 87.97%)d 9.41( 9.71%) f 1.25( 1.29%) 0.0000 -0.0011 0.0970 -0.0302 0.0010 0.1674 0.0152 -0.0070 0.1198 0.0084 0.0066 -0.9106 -0.0881 0.0648 -0.0221 -0.1126 -0.0058 -0.2154 0.0445 0.1296 -0.0470 -0.1098 0.0156 0.0412 0.0107 -0.0183 -0.0230 0.0762 0.0091 -0.0657 169. (0.00101) RY*( 4) C 6 s( 65.64%)p 0.07( 4.81%)d 0.42( 27.67%) f 0.03( 1.87%) 0.0000 0.0024 0.7986 0.1363 -0.0100 -0.0786 0.0677 -0.0049 -0.1635 -0.0257 0.0008 0.0991 -0.0050 -0.2479 0.1065 0.0286 -0.0709 -0.0260 0.1098 0.3772 -0.1997 0.0022 -0.0568 -0.0139 0.0060 -0.0066 -0.0470 0.0021 -0.1227 -0.0343 170. (0.00056) RY*( 5) C 6 s( 0.47%)p36.61( 17.22%)d99.99( 77.13%) f11.02( 5.18%) 0.0000 0.0011 0.0139 0.0672 -0.0049 -0.2264 0.0489 0.0153 -0.2973 0.1026 0.0026 -0.1384 0.0151 -0.5306 0.2804 -0.3448 0.0728 -0.1088 0.0949 -0.4257 0.2908 -0.0155 0.0112 -0.0006 -0.0934 0.0643 0.0512 0.0563 0.0356 0.1786 171. (0.00031) RY*( 6) C 6 s( 8.89%)p 0.63( 5.63%)d 9.44( 83.87%) f 0.18( 1.60%) 0.0000 -0.0030 0.2865 0.0822 -0.0127 -0.0131 -0.0020 0.0046 0.0898 0.1227 -0.0119 0.1627 0.0790 0.3264 -0.1320 -0.1928 0.5260 -0.3597 -0.1278 -0.3388 -0.1801 -0.3178 0.0839 -0.0033 0.0798 0.0360 0.0040 0.0879 -0.0105 0.0226 172. (0.00031) RY*( 7) C 6 s( 5.60%)p 1.32( 7.38%)d14.88( 83.33%) f 0.66( 3.69%) 0.0000 -0.0019 0.2347 0.0299 -0.0159 -0.0032 -0.0486 0.0024 0.2112 0.1269 0.0019 0.0718 -0.0727 0.3645 -0.0312 -0.2641 -0.5488 0.1273 0.4406 -0.2832 0.1557 -0.0992 0.0627 0.0144 -0.0001 0.0848 -0.1455 -0.0291 0.0209 0.0841 173. (0.00019) RY*( 8) C 6 s( 5.47%)p 6.71( 36.71%)d 9.83( 53.78%) f 0.74( 4.04%) 0.0000 0.0006 0.2336 0.0124 -0.0211 -0.1150 -0.2835 0.0103 0.1973 0.4129 0.0053 -0.1929 0.1621 -0.0880 0.0098 0.4485 -0.0469 0.2373 -0.1960 -0.4129 -0.0932 0.2052 -0.1028 0.0013 0.0640 -0.1356 0.1116 -0.0172 -0.0519 -0.0495 174. (0.00010) RY*( 9) C 6 s( 11.21%)p 4.22( 47.31%)d 2.04( 22.90%) f 1.66( 18.58%) 0.0000 -0.0053 0.1001 0.3195 0.0028 0.1231 0.5710 -0.0046 0.0079 -0.3474 0.0028 -0.1005 0.0327 0.1902 0.0506 0.2477 0.0122 0.1058 -0.0234 -0.2356 0.0259 0.1499 -0.1958 0.0624 -0.0032 0.0546 0.2116 0.0368 0.0237 0.3636 175. (0.00011) RY*(10) C 6 s( 5.35%)p 1.16( 6.19%)d14.92( 79.87%) f 1.60( 8.58%) 0.0000 -0.0163 -0.1029 0.2066 0.0085 0.0468 0.1304 0.0092 -0.1132 0.1542 0.0030 -0.0448 0.0631 -0.1004 0.0620 0.2043 -0.0872 0.3457 -0.0708 0.0381 -0.0461 -0.7440 0.2319 0.1382 -0.0407 0.1984 0.0980 -0.0640 -0.0750 -0.0797 176. (0.00006) RY*(11) C 6 s( 10.45%)p 2.21( 23.06%)d 5.72( 59.74%) f 0.65( 6.76%) 177. (0.00004) RY*(12) C 6 s( 37.39%)p 0.47( 17.61%)d 0.73( 27.18%) f 0.48( 17.81%) 178. (0.00002) RY*(13) C 6 s( 10.27%)p 0.16( 1.67%)d 2.67( 27.42%) f 5.90( 60.64%) 179. (0.00000) RY*(14) C 6 s( 2.98%)p 0.34( 1.02%)d31.97( 95.18%) f 0.27( 0.82%) 180. (0.00001) RY*(15) C 6 s( 1.17%)p51.79( 60.72%)d31.84( 37.33%) f 0.66( 0.77%) 181. (0.00000) RY*(16) C 6 s( 6.23%)p 0.59( 3.69%)d12.33( 76.85%) f 2.12( 13.23%) 182. (0.00000) RY*(17) C 6 s( 0.12%)p99.99( 94.32%)d35.22( 4.38%) f 9.49( 1.18%) 183. (0.00000) RY*(18) C 6 s( 10.58%)p 0.11( 1.19%)d 8.21( 86.82%) f 0.13( 1.41%) 184. (0.00000) RY*(19) C 6 s( 0.88%)p 0.61( 0.53%)d 1.82( 1.60%) f99.99( 96.99%) 185. (0.00000) RY*(20) C 6 s( 0.17%)p23.08( 3.99%)d29.92( 5.17%) f99.99( 90.66%) 186. (0.00000) RY*(21) C 6 s( 1.82%)p 1.67( 3.05%)d 2.71( 4.93%) f49.59( 90.21%) 187. (0.00000) RY*(22) C 6 s( 0.03%)p90.84( 2.97%)d99.99( 8.08%) f99.99( 88.92%) 188. (0.00000) RY*(23) C 6 s( 0.26%)p 1.54( 0.39%)d 8.23( 2.11%) f99.99( 97.25%) 189. (0.00000) RY*(24) C 6 s( 11.01%)p 0.17( 1.92%)d 0.41( 4.48%) f 7.50( 82.59%) 190. (0.00001) RY*(25) C 6 s( 2.50%)p 1.42( 3.54%)d35.48( 88.72%) f 2.09( 5.23%) 191. (0.00468) RY*( 1) C 7 s( 8.73%)p 7.42( 64.77%)d 3.01( 26.25%) f 0.03( 0.25%) 0.0000 -0.0227 0.2927 -0.0333 0.0082 -0.7743 0.0533 -0.0021 0.0831 -0.0175 0.0023 -0.1946 -0.0082 -0.3059 0.0344 -0.0346 0.0341 -0.1343 0.0215 0.3480 -0.1567 0.0019 0.0356 -0.0225 -0.0267 -0.0099 0.0165 0.0075 0.0225 0.0189 192. (0.00330) RY*( 2) C 7 s( 0.05%)p99.99( 82.30%)d99.99( 17.59%) f 1.09( 0.06%) 0.0000 -0.0040 0.0201 -0.0102 -0.0006 -0.0271 0.0092 0.0027 0.8945 -0.0237 0.0034 0.1464 -0.0073 0.3148 -0.2029 0.0776 -0.0412 0.0792 -0.0474 0.0903 -0.0909 0.0529 -0.0111 0.0021 -0.0094 0.0100 -0.0012 -0.0100 -0.0072 -0.0149 193. (0.00213) RY*( 3) C 7 s( 6.36%)p 6.90( 43.92%)d 7.78( 49.50%) f 0.03( 0.22%) 0.0000 0.0173 0.2334 -0.0940 0.0201 0.3364 -0.0643 -0.0016 0.0249 -0.0468 0.0005 0.5643 0.0155 -0.4442 0.0014 0.2309 -0.0046 -0.1691 -0.0214 0.4561 0.0566 -0.0563 -0.0298 -0.0048 -0.0058 -0.0051 -0.0178 0.0077 0.0073 0.0405 194. (0.00131) RY*( 4) C 7 s( 5.97%)p 3.32( 19.84%)d12.27( 73.28%) f 0.15( 0.91%) 0.0000 0.0002 0.2171 -0.1122 0.0081 -0.1432 -0.0185 -0.0004 -0.3614 0.1464 0.0045 0.1546 0.0390 0.6072 -0.1759 0.4699 0.1851 -0.0065 -0.0629 0.2000 -0.1180 0.1327 0.0508 0.0081 -0.0184 0.0509 -0.0416 0.0035 -0.0063 -0.0656 195. (0.00125) RY*( 5) C 7 s( 1.61%)p15.88( 25.63%)d44.32( 71.52%) f 0.77( 1.24%) 0.0000 -0.0024 0.1268 -0.0080 0.0075 -0.1986 0.0723 0.0028 -0.1377 -0.0077 -0.0181 0.4260 0.1035 0.2392 0.1020 -0.3216 -0.6982 0.0578 0.1915 -0.0211 0.0339 0.0313 -0.1185 -0.0140 -0.0872 0.0091 0.0476 0.0380 -0.0187 -0.0207 196. (0.00097) RY*( 6) C 7 s( 20.83%)p 0.61( 12.70%)d 3.13( 65.17%) f 0.06( 1.30%) 0.0000 -0.0040 0.4511 0.0693 0.0073 -0.1346 -0.0649 -0.0043 0.0562 -0.0568 0.0053 0.3130 -0.0132 -0.1820 0.0465 0.1212 0.2015 0.0276 -0.0211 -0.7192 -0.0999 0.1809 -0.0037 -0.0202 -0.0363 0.0118 -0.0346 -0.0058 0.0994 0.0060 197. (0.00054) RY*( 7) C 7 s( 50.38%)p 0.75( 38.01%)d 0.20( 10.25%) f 0.03( 1.36%) 0.0000 0.0100 0.7039 -0.0911 0.0196 0.4047 -0.0768 -0.0060 0.0326 0.0444 0.0123 -0.4538 -0.0294 0.0934 -0.0478 -0.1918 -0.1208 -0.0134 0.1661 0.0845 -0.0498 0.0462 0.0246 0.0210 -0.0387 -0.0480 0.0861 0.0115 0.0151 -0.0396 198. (0.00039) RY*( 8) C 7 s( 0.74%)p 4.11( 3.05%)d99.99( 94.06%) f 2.90( 2.15%) 0.0000 0.0012 0.0844 -0.0169 0.0015 0.0510 0.0036 -0.0013 -0.0241 0.1467 0.0088 -0.0623 0.0423 -0.0088 0.1877 -0.0754 -0.1306 0.1030 -0.8279 0.0348 -0.1940 0.0414 -0.3820 -0.0234 -0.0618 -0.0365 -0.0089 -0.1106 -0.0210 0.0552 199. (0.00017) RY*( 9) C 7 s( 0.71%)p23.95( 17.11%)d99.99( 72.98%) f12.88( 9.20%) 0.0000 -0.0024 0.0772 -0.0343 -0.0009 -0.0557 -0.0105 -0.0082 -0.0277 0.4013 -0.0053 0.0257 0.0728 -0.0997 -0.3266 0.0896 -0.0641 0.3568 0.0759 -0.1005 -0.0945 -0.6670 -0.0638 -0.0103 0.1311 -0.0992 0.0103 -0.0185 0.1091 0.2291 200. (0.00013) RY*(10) C 7 s( 2.65%)p15.90( 42.10%)d12.26( 32.48%) f 8.60( 22.77%) 0.0000 -0.0014 0.1249 -0.1043 0.0006 -0.0600 -0.0954 0.0021 -0.0295 -0.6237 -0.0012 -0.0183 -0.1344 0.0993 0.0956 0.0888 -0.0002 0.1493 -0.0927 -0.0277 0.0664 -0.5029 -0.0946 0.0549 0.0672 0.0454 -0.1385 -0.0576 -0.1887 -0.4000 201. (0.00007) RY*(11) C 7 s( 4.53%)p 2.07( 9.40%)d17.65( 79.94%) f 1.35( 6.14%) 202. (0.00005) RY*(12) C 7 s( 9.19%)p 0.89( 8.17%)d 8.64( 79.41%) f 0.35( 3.23%) 203. (0.00002) RY*(13) C 7 s( 47.45%)p 0.01( 0.25%)d 0.51( 24.28%) f 0.59( 28.01%) 204. (0.00002) RY*(14) C 7 s( 0.94%)p33.97( 31.79%)d 4.57( 4.28%) f67.32( 62.99%) 205. (0.00000) RY*(15) C 7 s( 0.48%)p19.51( 9.30%)d99.99( 89.74%) f 1.01( 0.48%) 206. (0.00001) RY*(16) C 7 s( 0.50%)p99.99( 89.62%)d17.57( 8.84%) f 2.06( 1.03%) 207. (0.00000) RY*(17) C 7 s( 2.76%)p 0.06( 0.16%)d34.65( 95.57%) f 0.55( 1.51%) 208. (0.00000) RY*(18) C 7 s( 9.01%)p 0.07( 0.62%)d 9.67( 87.09%) f 0.36( 3.29%) 209. (0.00000) RY*(19) C 7 s( 5.62%)p 0.05( 0.27%)d 0.46( 2.61%) f16.27( 91.50%) 210. (0.00000) RY*(20) C 7 s( 2.83%)p 0.06( 0.16%)d 1.55( 4.39%) f32.77( 92.62%) 211. (0.00000) RY*(21) C 7 s( 1.87%)p 0.25( 0.47%)d 1.98( 3.70%) f50.26( 93.96%) 212. (0.00000) RY*(22) C 7 s( 0.73%)p 0.48( 0.35%)d 2.43( 1.77%) f99.99( 97.15%) 213. (0.00000) RY*(23) C 7 s( 6.62%)p 0.11( 0.73%)d 0.30( 2.01%) f13.69( 90.63%) 214. (0.00000) RY*(24) C 7 s( 9.42%)p 0.02( 0.24%)d 0.26( 2.41%) f 9.33( 87.93%) 215. (0.00000) RY*(25) C 7 s( 0.03%)p99.99( 99.22%)d24.05( 0.73%) f 0.71( 0.02%) 216. (0.00472) RY*( 1) C 8 s( 0.08%)p99.99( 77.26%)d99.99( 22.40%) f 2.96( 0.25%) 0.0000 0.0104 0.0167 0.0214 -0.0032 0.5535 -0.0447 0.0154 -0.6704 0.0201 0.0049 -0.1164 -0.0229 0.2730 -0.2975 0.0967 -0.0961 0.0151 0.0106 0.0991 -0.1776 -0.0144 -0.0223 -0.0021 -0.0055 -0.0014 -0.0166 0.0054 -0.0285 -0.0367 217. (0.00193) RY*( 2) C 8 s( 0.32%)p99.99( 92.59%)d20.51( 6.66%) f 1.29( 0.42%) 0.0000 -0.0128 0.0539 -0.0132 0.0220 0.7732 -0.1544 0.0116 0.4803 -0.0332 0.0052 0.2661 -0.0310 -0.0238 0.1287 -0.0536 0.0119 -0.0138 0.0188 -0.1965 0.0533 0.0567 -0.0356 0.0208 0.0202 0.0324 0.0195 -0.0038 0.0137 0.0415 218. (0.00126) RY*( 3) C 8 s( 1.20%)p72.95( 87.31%)d 8.60( 10.29%) f 1.00( 1.20%) 0.0000 -0.0012 0.1057 -0.0283 0.0000 0.1533 0.0120 0.0023 0.2725 0.0501 0.0093 -0.8730 -0.1024 -0.0404 0.0413 -0.1392 -0.0183 0.1948 -0.0576 0.1807 -0.0539 0.0501 -0.0248 0.0405 -0.0431 -0.0143 -0.0289 -0.0555 0.0124 0.0649 219. (0.00106) RY*( 4) C 8 s( 66.38%)p 0.09( 6.30%)d 0.37( 24.70%) f 0.04( 2.61%) 0.0000 0.0023 0.7972 0.1682 -0.0113 -0.0662 0.0021 0.0027 0.1309 0.1062 0.0017 0.1658 0.0509 0.1309 -0.0101 0.0984 -0.0088 -0.0912 0.0817 0.3820 -0.2302 -0.0707 -0.0333 0.0121 0.0501 0.0070 0.0277 0.0413 -0.0672 0.1281 220. (0.00060) RY*( 5) C 8 s( 1.33%)p12.15( 16.14%)d59.05( 78.46%) f 3.06( 4.07%) 0.0000 -0.0028 0.0920 -0.0695 0.0037 0.1408 -0.0372 0.0184 -0.3370 0.1523 0.0077 -0.0341 0.0434 -0.7302 0.3698 -0.0631 0.1315 -0.1261 0.1368 0.0274 -0.1250 -0.1747 0.1088 0.0147 0.1095 -0.0525 0.0454 -0.0474 0.0783 0.1237 221. (0.00033) RY*( 6) C 8 s( 11.55%)p 0.53( 6.10%)d 6.72( 77.58%) f 0.41( 4.77%) 0.0000 -0.0049 0.3349 0.0576 -0.0203 -0.0814 -0.0747 0.0052 -0.1957 -0.0306 -0.0109 0.0769 -0.0550 -0.0063 0.1391 -0.4326 -0.2486 0.4546 -0.2912 -0.4290 -0.0109 -0.0795 -0.1598 -0.0543 0.0287 -0.0040 -0.1979 0.0612 -0.0140 -0.0286 222. (0.00029) RY*( 7) C 8 s( 1.53%)p 0.81( 1.23%)d62.11( 94.88%) f 1.55( 2.36%) 0.0000 -0.0033 0.0329 0.1191 -0.0022 0.0169 0.0178 0.0003 -0.0121 -0.0163 -0.0025 0.1007 0.0335 -0.0738 -0.2003 0.0401 0.7291 0.5512 0.0356 -0.0019 -0.0814 0.1542 0.1860 -0.0488 -0.0365 -0.0319 -0.0248 -0.1023 -0.0870 -0.0156 223. (0.00019) RY*( 8) C 8 s( 11.12%)p 2.11( 23.51%)d 5.47( 60.79%) f 0.41( 4.59%) 0.0000 0.0037 0.3323 -0.0276 -0.0194 -0.0889 -0.1925 -0.0023 -0.0776 -0.3508 0.0058 -0.2426 -0.0415 -0.0392 -0.0147 0.3766 0.0536 -0.1795 0.2560 -0.5521 0.0544 0.2365 0.0007 0.0688 0.0309 -0.0053 0.1030 -0.0910 -0.1023 -0.1039 224. (0.00012) RY*( 9) C 8 s( 2.16%)p23.33( 50.48%)d 8.39( 18.16%) f13.49( 29.20%) 0.0000 -0.0033 0.1436 -0.0318 0.0038 0.1075 0.6566 0.0096 0.1034 0.1950 0.0068 -0.0286 0.1114 -0.2053 -0.2693 -0.0204 -0.0335 -0.1353 0.0639 -0.2001 -0.0277 -0.0349 -0.0303 -0.1441 -0.1449 -0.1441 -0.1477 0.0722 -0.0669 -0.4449 225. (0.00013) RY*(10) C 8 s( 1.58%)p 3.41( 5.40%)d51.52( 81.51%) f 7.27( 11.51%) 0.0000 -0.0175 -0.0512 0.1136 -0.0057 0.0008 -0.1577 -0.0076 0.1348 0.0371 -0.0001 -0.0873 0.0431 0.0930 -0.0507 0.3159 -0.0681 0.1504 0.0151 -0.1786 -0.0293 -0.7471 0.2927 -0.1515 -0.0079 -0.2958 0.0166 0.0624 0.0156 0.0122 226. (0.00006) RY*(11) C 8 s( 42.77%)p 0.28( 12.04%)d 0.76( 32.37%) f 0.30( 12.82%) 227. (0.00004) RY*(12) C 8 s( 16.49%)p 1.23( 20.25%)d 3.14( 51.77%) f 0.70( 11.50%) 228. (0.00002) RY*(13) C 8 s( 8.77%)p 0.92( 8.04%)d 3.65( 31.96%) f 5.84( 51.23%) 229. (0.00000) RY*(14) C 8 s( 0.58%)p 2.70( 1.57%)d99.99( 94.69%) f 5.41( 3.15%) 230. (0.00001) RY*(15) C 8 s( 1.73%)p 3.73( 6.45%)d49.41( 85.52%) f 3.64( 6.30%) 231. (0.00001) RY*(16) C 8 s( 5.17%)p 1.24( 6.40%)d16.53( 85.48%) f 0.57( 2.96%) 232. (0.00001) RY*(17) C 8 s( 1.68%)p45.16( 75.78%)d 5.12( 8.59%) f 8.31( 13.95%) 233. (0.00000) RY*(18) C 8 s( 3.60%)p 0.52( 1.87%)d25.50( 91.91%) f 0.73( 2.62%) 234. (0.00000) RY*(19) C 8 s( 0.09%)p50.05( 4.34%)d68.70( 5.96%) f99.99( 89.61%) 235. (0.00000) RY*(20) C 8 s( 0.86%)p 6.10( 5.24%)d 5.63( 4.84%) f99.99( 89.06%) 236. (0.00000) RY*(21) C 8 s( 0.36%)p 6.33( 2.28%)d32.87( 11.84%) f99.99( 85.51%) 237. (0.00000) RY*(22) C 8 s( 0.61%)p 0.12( 0.07%)d 8.96( 5.46%) f99.99( 93.86%) 238. (0.00000) RY*(23) C 8 s( 0.23%)p 8.92( 2.04%)d10.90( 2.49%) f99.99( 95.24%) 239. (0.00000) RY*(24) C 8 s( 19.21%)p 0.07( 1.33%)d 0.14( 2.62%) f 4.00( 76.84%) 240. (0.00000) RY*(25) C 8 s( 0.64%)p99.99( 86.25%)d13.74( 8.81%) f 6.70( 4.30%) 241. (0.00408) RY*( 1) C 9 s( 0.18%)p99.99( 80.03%)d99.99( 19.68%) f 0.58( 0.11%) 0.0000 0.0099 0.0094 0.0403 0.0142 -0.5854 0.0405 0.0168 -0.6339 -0.0373 0.0055 -0.2286 0.0075 -0.2082 0.3693 -0.0195 0.0883 -0.0093 0.0437 0.0350 -0.0422 -0.0581 0.0229 -0.0009 -0.0099 -0.0054 0.0035 -0.0109 0.0189 -0.0209 242. (0.00221) RY*( 2) C 9 s( 7.22%)p12.33( 89.04%)d 0.49( 3.51%) f 0.03( 0.22%) 0.0000 -0.0081 0.2681 0.0165 -0.0134 -0.6827 0.1311 0.0088 0.5663 -0.0819 0.0001 0.2755 0.0602 -0.0752 -0.0156 -0.1210 0.0324 -0.0268 0.0280 -0.0989 0.0309 0.0202 -0.0297 -0.0088 0.0074 -0.0033 0.0167 -0.0313 0.0240 0.0152 243. (0.00124) RY*( 3) C 9 s( 48.30%)p 0.28( 13.67%)d 0.76( 36.47%) f 0.03( 1.56%) 0.0000 0.0057 0.6816 0.1355 0.0163 0.3327 -0.0518 -0.0121 -0.0173 0.0597 0.0029 0.1379 0.0049 -0.4306 0.2373 -0.1252 -0.0063 -0.0924 0.1259 0.2221 -0.1645 -0.0808 -0.0039 0.0034 -0.0048 -0.0141 0.0357 -0.0446 0.1100 0.0023 244. (0.00115) RY*( 4) C 9 s( 0.87%)p90.67( 78.98%)d21.79( 18.98%) f 1.35( 1.17%) 0.0000 -0.0048 0.0865 0.0347 0.0027 0.0216 0.0701 0.0012 0.3727 -0.0305 -0.0014 -0.7998 -0.0701 -0.2233 0.1128 0.1713 -0.1106 0.2498 -0.0595 -0.0757 -0.0082 0.1044 -0.0546 0.0396 0.0379 -0.0017 -0.0032 0.0682 0.0631 0.0085 245. (0.00040) RY*( 5) C 9 s( 2.96%)p 1.04( 3.07%)d30.71( 90.88%) f 1.04( 3.09%) 0.0000 0.0001 0.1585 -0.0668 0.0044 -0.0187 0.1061 0.0015 -0.1221 -0.0552 0.0094 -0.0222 0.0228 0.2759 0.0049 -0.3636 -0.6078 0.3670 0.3651 0.0880 0.2300 0.0485 -0.0075 -0.0181 -0.0006 -0.0673 0.1170 0.0608 -0.0640 -0.0677 246. (0.00037) RY*( 6) C 9 s( 31.52%)p 0.30( 9.59%)d 1.76( 55.54%) f 0.11( 3.35%) 0.0000 -0.0020 0.5612 -0.0142 0.0269 0.0455 0.0344 -0.0058 -0.2412 -0.1721 0.0025 -0.0413 -0.0490 0.3058 -0.1676 0.1663 0.1756 0.1120 -0.1965 -0.5467 0.1515 0.0020 -0.0485 -0.0595 -0.0308 -0.0361 -0.1312 -0.0230 -0.0389 -0.0919 247. (0.00029) RY*( 7) C 9 s( 9.69%)p 2.79( 27.03%)d 6.47( 62.71%) f 0.06( 0.57%) 0.0000 0.0031 0.2813 -0.1333 -0.0095 -0.2267 -0.2902 0.0230 -0.0472 0.3391 -0.0007 -0.0920 0.0917 0.3281 -0.2359 0.2906 -0.0626 0.0534 -0.1232 0.4766 -0.2968 0.1905 -0.0768 0.0081 -0.0358 0.0027 -0.0180 0.0358 -0.0498 0.0152 248. (0.00013) RY*( 8) C 9 s( 0.43%)p33.85( 14.59%)d99.99( 78.16%) f15.80( 6.81%) 0.0000 0.0151 0.0603 -0.0211 0.0027 0.0623 0.3247 0.0067 -0.0740 -0.0492 0.0065 -0.1669 0.0286 0.1148 -0.0952 -0.2835 0.2799 -0.3461 0.1063 0.1238 0.1232 0.5598 -0.3545 0.0805 -0.0414 0.1203 0.1476 0.0102 0.0720 0.1355 249. (0.00013) RY*( 9) C 9 s( 4.58%)p 6.20( 28.43%)d10.89( 49.92%) f 3.72( 17.07%) 0.0000 0.0019 -0.0481 0.2086 -0.0095 -0.0102 -0.5032 0.0072 0.0763 0.0894 -0.0009 0.1087 -0.0719 -0.0311 0.3119 0.0555 0.0238 0.0233 -0.0271 0.0305 0.4881 0.3194 -0.2341 0.0256 0.0253 0.0548 -0.1592 -0.0399 -0.0667 -0.3675 250. (0.00010) RY*(10) C 9 s( 3.12%)p12.82( 39.97%)d16.62( 51.81%) f 1.64( 5.10%) 251. (0.00007) RY*(11) C 9 s( 0.15%)p99.99( 22.64%)d99.99( 64.56%) f85.05( 12.65%) 252. (0.00004) RY*(12) C 9 s( 4.11%)p 3.30( 13.57%)d15.78( 64.93%) f 4.23( 17.38%) 253. (0.00004) RY*(13) C 9 s( 57.32%)p 0.03( 1.60%)d 0.33( 19.08%) f 0.38( 21.99%) 254. (0.00001) RY*(14) C 9 s( 0.52%)p 1.61( 0.84%)d99.99( 95.37%) f 6.30( 3.28%) 255. (0.00001) RY*(15) C 9 s( 0.17%)p99.99( 61.67%)d99.99( 37.29%) f 5.11( 0.87%) 256. (0.00000) RY*(16) C 9 s( 0.54%)p99.99( 89.39%)d16.39( 8.83%) f 2.30( 1.24%) 257. (0.00001) RY*(17) C 9 s( 0.71%)p 5.37( 3.80%)d99.99( 94.60%) f 1.26( 0.89%) 258. (0.00000) RY*(18) C 9 s( 6.69%)p 0.10( 0.66%)d13.57( 90.74%) f 0.29( 1.91%) 259. (0.00000) RY*(19) C 9 s( 0.78%)p 0.46( 0.36%)d 2.97( 2.31%) f99.99( 96.56%) 260. (0.00000) RY*(20) C 9 s( 1.14%)p 2.17( 2.48%)d 4.84( 5.52%) f79.69( 90.86%) 261. (0.00000) RY*(21) C 9 s( 0.29%)p 7.00( 2.02%)d24.38( 7.02%) f99.99( 90.67%) 262. (0.00000) RY*(22) C 9 s( 0.24%)p18.82( 4.51%)d34.43( 8.26%) f99.99( 86.99%) 263. (0.00001) RY*(23) C 9 s( 0.52%)p 3.40( 1.78%)d 7.49( 3.92%) f99.99( 93.78%) 264. (0.00000) RY*(24) C 9 s( 17.10%)p 0.07( 1.15%)d 0.15( 2.65%) f 4.62( 79.10%) 265. (0.00001) RY*(25) C 9 s( 0.89%)p10.63( 9.43%)d30.43( 26.99%) f70.71( 62.70%) 266. (0.00078) RY*( 1) H 10 s( 93.95%)p 0.02( 1.74%)d 0.05( 4.31%) 0.0020 0.9693 -0.0068 -0.0640 0.0172 -0.0910 -0.0444 -0.0088 0.0516 -0.1198 -0.0011 0.0148 0.0228 -0.1673 267. (0.00019) RY*( 2) H 10 s( 72.74%)p 0.22( 15.98%)d 0.16( 11.28%) -0.0080 0.0332 0.8522 0.1577 -0.2107 0.1029 -0.1773 -0.0271 -0.2185 0.1197 0.1101 0.2292 -0.1616 -0.0875 268. (0.00016) RY*( 3) H 10 s( 3.67%)p18.03( 66.19%)d 8.21( 30.14%) 0.0002 -0.0555 0.1834 0.0116 -0.0762 -0.0190 -0.2278 0.3101 0.7124 0.1376 -0.2486 -0.3708 -0.1846 -0.2215 269. (0.00011) RY*( 4) H 10 s( 0.72%)p86.30( 61.87%)d52.19( 37.41%) 0.0015 0.0123 0.0837 -0.0222 -0.6160 -0.0258 0.4730 0.0689 0.0983 0.1177 0.1141 -0.1371 0.5658 -0.0917 270. (0.00006) RY*( 5) H 10 s( 15.37%)p 2.86( 44.02%)d 2.64( 40.61%) 271. (0.00004) RY*( 6) H 10 s( 0.23%)p99.99( 47.08%)d99.99( 52.69%) 272. (0.00002) RY*( 7) H 10 s( 0.75%)p59.20( 44.60%)d72.54( 54.65%) 273. (0.00001) RY*( 8) H 10 s( 3.03%)p31.21( 94.43%)d 0.84( 2.54%) 274. (0.00001) RY*( 9) H 10 s( 5.87%)p 0.31( 1.85%)d15.71( 92.28%) 275. (0.00001) RY*(10) H 10 s( 0.17%)p73.96( 12.41%)d99.99( 87.43%) 276. (0.00001) RY*(11) H 10 s( 0.14%)p99.99( 18.65%)d99.99( 81.21%) 277. (0.00000) RY*(12) H 10 s( 2.91%)p31.67( 92.29%)d 1.65( 4.79%) 278. (0.00000) RY*(13) H 10 s( 0.50%)p99.99( 98.85%)d 1.32( 0.66%) 279. (0.00142) RY*( 1) H 11 s( 96.63%)p 0.01( 0.86%)d 0.03( 2.51%) 0.0001 0.9829 -0.0094 -0.0532 0.0060 0.0707 0.0247 -0.0098 -0.0064 -0.0288 -0.0497 -0.0446 -0.0101 0.1404 280. (0.00026) RY*( 2) H 11 s( 77.31%)p 0.19( 14.97%)d 0.10( 7.73%) -0.0018 0.0665 0.8767 -0.0172 0.0451 -0.2863 -0.2499 -0.0378 -0.0384 -0.1177 0.0184 0.0827 -0.0657 -0.2279 281. (0.00021) RY*( 3) H 11 s( 0.03%)p99.99( 70.14%)d99.99( 29.83%) 0.0004 0.0179 -0.0011 -0.0651 -0.0023 -0.1126 -0.0473 0.7578 0.3286 0.0093 0.1821 -0.4869 -0.1227 -0.1139 282. (0.00009) RY*( 4) H 11 s( 1.97%)p38.47( 75.92%)d11.20( 22.10%) 283. (0.00005) RY*( 5) H 11 s( 12.80%)p 3.50( 44.83%)d 3.31( 42.37%) 284. (0.00005) RY*( 6) H 11 s( 8.63%)p 1.24( 10.69%)d 9.35( 80.68%) 285. (0.00000) RY*( 7) H 11 s( 0.39%)p99.99( 97.13%)d 6.42( 2.49%) 286. (0.00001) RY*( 8) H 11 s( 0.73%)p39.86( 28.98%)d96.68( 70.29%) 287. (0.00001) RY*( 9) H 11 s( 0.43%)p99.99( 89.87%)d22.60( 9.71%) 288. (0.00001) RY*(10) H 11 s( 0.13%)p44.33( 5.65%)d99.99( 94.22%) 289. (0.00001) RY*(11) H 11 s( 0.17%)p99.99( 28.67%)d99.99( 71.16%) 290. (0.00000) RY*(12) H 11 s( 0.01%)p99.99( 98.89%)d99.03( 1.10%) 291. (0.00001) RY*(13) H 11 s( 0.81%)p41.27( 33.37%)d81.39( 65.82%) 292. (0.00274) RY*( 1) N 12 s( 3.88%)p23.32( 90.43%)d 1.42( 5.52%) f 0.05( 0.17%) 0.0000 -0.0133 0.1957 -0.0179 0.0028 -0.1314 0.0071 0.0071 -0.1899 0.0061 -0.0307 0.9207 -0.0464 -0.0431 -0.0171 0.1891 0.1026 -0.0031 -0.0321 -0.0161 -0.0247 -0.0382 0.0582 -0.0231 0.0037 0.0023 0.0289 -0.0019 -0.0189 -0.0003 293. (0.00147) RY*( 2) N 12 s( 0.02%)p99.99( 89.99%)d99.99( 9.38%) f38.47( 0.62%) 0.0000 0.0000 -0.0008 0.0126 0.0023 0.1008 -0.0436 0.0242 0.9081 -0.1428 0.0063 0.2022 -0.0363 0.0761 0.2159 0.0340 0.0399 0.1547 -0.0755 0.0475 0.0316 0.0681 -0.0328 0.0047 0.0289 -0.0131 0.0160 0.0159 0.0213 0.0645 294. (0.00028) RY*( 3) N 12 s( 4.68%)p 5.74( 26.88%)d13.41( 62.79%) f 1.20( 5.64%) 0.0000 0.0018 0.1864 -0.1100 0.0101 -0.1591 0.4592 0.0012 0.0247 0.1202 0.0028 -0.0476 0.1235 0.5468 -0.1553 0.1331 -0.0291 0.0892 -0.0911 0.4830 -0.1176 0.1395 -0.0583 -0.0237 -0.1540 0.0894 -0.0362 -0.0100 -0.0794 -0.1282 295. (0.00021) RY*( 4) N 12 s( 9.10%)p 4.53( 41.26%)d 5.12( 46.58%) f 0.34( 3.06%) 0.0000 -0.0007 0.2964 -0.0565 0.0045 -0.3835 0.4630 -0.0024 0.1100 -0.1608 0.0057 -0.0776 0.0846 -0.5547 0.1534 -0.2178 0.0662 -0.2315 0.1073 0.1296 -0.0210 0.0057 0.0191 -0.0394 -0.0386 0.0036 0.0094 0.1018 -0.0223 0.1287 296. (0.00012) RY*( 5) N 12 s( 1.23%)p48.16( 59.10%)d31.99( 39.25%) f 0.34( 0.42%) 0.0000 -0.0043 -0.0054 0.1106 -0.0461 -0.7533 -0.0997 0.0030 0.0690 -0.0190 0.0130 -0.0723 -0.0313 0.2487 -0.0523 0.0015 -0.0430 0.1333 -0.0169 -0.5151 0.0734 0.1777 -0.0759 -0.0302 -0.0328 0.0162 0.0305 0.0001 -0.0302 -0.0101 297. (0.00009) RY*( 6) N 12 s( 0.38%)p 6.36( 2.42%)d99.99( 93.16%) f10.65( 4.04%) 298. (0.00008) RY*( 7) N 12 s( 3.63%)p 1.85( 6.72%)d21.96( 79.67%) f 2.75( 9.99%) 299. (0.00003) RY*( 8) N 12 s( 3.91%)p 4.23( 16.56%)d 8.97( 35.08%) f11.37( 44.45%) 300. (0.00000) RY*( 9) N 12 s( 74.02%)p 0.15( 11.06%)d 0.15( 11.43%) f 0.05( 3.49%) 301. (0.00000) RY*(10) N 12 s( 0.06%)p99.99( 6.22%)d99.99( 93.65%) f 1.02( 0.06%) 302. (0.00001) RY*(11) N 12 s( 0.42%)p20.31( 8.54%)d99.99( 87.76%) f 7.82( 3.29%) 303. (0.00000) RY*(12) N 12 s( 0.10%)p13.75( 1.36%)d99.99( 98.40%) f 1.39( 0.14%) 304. (0.00001) RY*(13) N 12 s( 0.03%)p99.99( 94.84%)d99.99( 4.56%) f18.29( 0.57%) 305. (0.00000) RY*(14) N 12 s( 0.04%)p31.07( 1.33%)d99.99( 98.45%) f 4.21( 0.18%) 306. (0.00000) RY*(15) N 12 s( 85.74%)p 0.14( 11.62%)d 0.02( 1.47%) f 0.01( 1.17%) 307. (0.00000) RY*(16) N 12 s( 1.33%)p 0.25( 0.33%)d73.82( 97.89%) f 0.34( 0.46%) 308. (0.00000) RY*(17) N 12 s( 0.30%)p99.99( 98.69%)d 3.22( 0.97%) f 0.14( 0.04%) 309. (0.00000) RY*(18) N 12 s( 0.32%)p 9.35( 2.97%)d99.99( 96.62%) f 0.29( 0.09%) 310. (0.00000) RY*(19) N 12 s( 0.32%)p 4.01( 1.28%)d12.65( 4.04%) f99.99( 94.36%) 311. (0.00000) RY*(20) N 12 s( 3.56%)p 3.91( 13.92%)d 2.54( 9.05%) f20.63( 73.47%) 312. (0.00000) RY*(21) N 12 s( 0.02%)p10.68( 0.26%)d95.14( 2.29%) f99.99( 97.42%) 313. (0.00000) RY*(22) N 12 s( 1.25%)p 3.22( 4.02%)d 3.24( 4.04%) f72.81( 90.70%) 314. (0.00000) RY*(23) N 12 s( 0.06%)p 7.95( 0.45%)d56.81( 3.19%) f99.99( 96.31%) 315. (0.00000) RY*(24) N 12 s( 5.58%)p 1.69( 9.45%)d 1.77( 9.91%) f13.45( 75.06%) 316. (0.00001) RY*(25) N 12 s( 0.17%)p 6.21( 1.06%)d23.59( 4.02%) f99.99( 94.75%) 317. (0.00080) RY*( 1) H 13 s( 73.83%)p 0.33( 24.00%)d 0.03( 2.17%) 0.0002 0.8355 0.2006 -0.2945 0.0153 0.1915 0.0289 -0.3389 0.0261 -0.0938 -0.0678 -0.0905 0.0130 -0.0006 318. (0.00072) RY*( 2) H 13 s( 37.07%)p 1.43( 53.00%)d 0.27( 9.92%) 0.0015 0.4367 -0.4243 -0.0484 0.1084 -0.1117 0.0527 0.7047 0.0637 0.0489 0.2045 0.2256 0.0284 0.0575 319. (0.00027) RY*( 3) H 13 s( 62.80%)p 0.46( 28.83%)d 0.13( 8.37%) -0.0049 -0.0360 0.7916 -0.1120 -0.1242 0.1192 -0.0453 0.4753 0.1350 0.0604 0.0867 0.1025 -0.2309 -0.0934 320. (0.00013) RY*( 4) H 13 s( 13.75%)p 4.48( 61.61%)d 1.79( 24.64%) -0.0044 0.2802 0.2428 0.7373 -0.0883 -0.2402 0.0187 -0.0107 -0.0811 0.2982 -0.0897 0.0382 0.3759 -0.0815 321. (0.00007) RY*( 5) H 13 s( 4.34%)p17.85( 77.52%)d 4.18( 18.13%) 322. (0.00000) RY*( 6) H 13 s( 1.48%)p66.08( 98.12%)d 0.27( 0.40%) 323. (0.00001) RY*( 7) H 13 s( 1.15%)p83.29( 95.50%)d 2.92( 3.35%) 324. (0.00000) RY*( 8) H 13 s( 0.48%)p99.99( 99.38%)d 0.28( 0.14%) 325. (0.00000) RY*( 9) H 13 s( 0.39%)p37.65( 14.65%)d99.99( 84.97%) 326. (0.00000) RY*(10) H 13 s( 0.35%)p16.35( 5.80%)d99.99( 93.85%) 327. (0.00000) RY*(11) H 13 s( 0.29%)p23.95( 7.05%)d99.99( 92.66%) 328. (0.00001) RY*(12) H 13 s( 1.76%)p18.43( 32.52%)d37.26( 65.72%) 329. (0.00000) RY*(13) H 13 s( 2.36%)p 0.83( 1.96%)d40.54( 95.68%) 330. (0.00079) RY*( 1) H 14 s( 36.46%)p 1.53( 55.76%)d 0.21( 7.78%) -0.0009 0.4794 0.3672 -0.2349 -0.0405 0.1462 0.0301 -0.6917 -0.0016 0.1312 -0.0679 0.1565 0.1257 0.1251 331. (0.00066) RY*( 2) H 14 s( 69.40%)p 0.38( 26.62%)d 0.06( 3.98%) 0.0017 0.7686 -0.3214 -0.3033 0.1134 -0.1431 -0.0969 0.3587 0.0531 -0.0015 0.1151 -0.1372 -0.0578 -0.0662 332. (0.00027) RY*( 3) H 14 s( 64.96%)p 0.42( 27.41%)d 0.12( 7.63%) -0.0060 0.1059 0.7990 0.0127 -0.1728 -0.2807 0.0059 0.3830 0.1364 -0.0545 0.0226 0.0671 -0.2341 -0.1161 333. (0.00012) RY*( 4) H 14 s( 12.92%)p 4.65( 60.10%)d 2.09( 26.97%) -0.0010 0.3405 0.1154 0.7123 0.2079 0.1991 0.0402 0.0732 -0.0615 -0.3047 -0.1968 -0.0994 0.3469 -0.0887 334. (0.00004) RY*( 5) H 14 s( 7.17%)p10.55( 75.63%)d 2.40( 17.20%) 335. (0.00000) RY*( 6) H 14 s( 0.25%)p99.99( 99.69%)d 0.28( 0.07%) 336. (0.00001) RY*( 7) H 14 s( 1.29%)p74.37( 96.06%)d 2.05( 2.64%) 337. (0.00000) RY*( 8) H 14 s( 1.45%)p67.95( 98.43%)d 0.08( 0.12%) 338. (0.00001) RY*( 9) H 14 s( 0.57%)p21.37( 12.29%)d99.99( 87.14%) 339. (0.00001) RY*(10) H 14 s( 0.31%)p17.49( 5.50%)d99.99( 94.18%) 340. (0.00000) RY*(11) H 14 s( 3.72%)p 0.96( 3.57%)d24.95( 92.72%) 341. (0.00001) RY*(12) H 14 s( 0.67%)p46.74( 31.47%)d99.99( 67.85%) 342. (0.00001) RY*(13) H 14 s( 0.88%)p 8.43( 7.41%)d99.99( 91.71%) 343. (0.00093) RY*( 1) H 15 s( 94.01%)p 0.02( 1.64%)d 0.05( 4.35%) 0.0006 0.9695 0.0140 0.0809 0.0478 0.0611 0.0329 0.0336 0.0406 -0.0830 0.0407 0.0686 0.0108 -0.1736 344. (0.00028) RY*( 2) H 15 s( 64.00%)p 0.37( 23.50%)d 0.20( 12.49%) -0.0070 -0.0657 0.7973 -0.0679 0.1381 0.0321 0.4474 -0.0104 0.1003 0.2212 0.0746 0.1271 -0.0733 -0.2211 345. (0.00021) RY*( 3) H 15 s( 0.23%)p99.99( 70.02%)d99.99( 29.75%) -0.0001 -0.0263 0.0404 -0.0626 -0.0357 -0.1092 -0.1960 0.3787 0.7080 -0.0867 0.2710 0.3887 0.0766 0.2441 346. (0.00010) RY*( 4) H 15 s( 2.69%)p28.09( 75.51%)d 8.11( 21.80%) 347. (0.00006) RY*( 5) H 15 s( 2.70%)p 4.16( 11.23%)d31.90( 86.07%) 348. (0.00003) RY*( 6) H 15 s( 23.46%)p 1.92( 45.03%)d 1.34( 31.51%) 349. (0.00001) RY*( 7) H 15 s( 3.02%)p21.85( 65.97%)d10.27( 31.01%) 350. (0.00001) RY*( 8) H 15 s( 0.45%)p99.99( 80.58%)d41.77( 18.96%) 351. (0.00001) RY*( 9) H 15 s( 3.75%)p 1.36( 5.09%)d24.34( 91.16%) 352. (0.00001) RY*(10) H 15 s( 0.02%)p99.99( 11.58%)d99.99( 88.40%) 353. (0.00001) RY*(11) H 15 s( 0.03%)p99.99( 20.09%)d99.99( 79.87%) 354. (0.00000) RY*(12) H 15 s( 5.56%)p16.19( 89.97%)d 0.80( 4.47%) 355. (0.00000) RY*(13) H 15 s( 0.14%)p99.99( 99.72%)d 1.06( 0.14%) 356. (0.00084) RY*( 1) H 16 s( 94.70%)p 0.01( 1.30%)d 0.04( 4.00%) 0.0019 0.9731 0.0057 -0.0601 -0.0318 0.0898 0.0172 0.0034 -0.0055 0.0584 0.0761 0.0462 0.0647 -0.1563 357. (0.00026) RY*( 2) H 16 s( 64.77%)p 0.33( 21.18%)d 0.22( 14.05%) -0.0077 -0.0288 0.8043 0.0878 0.0080 -0.0979 0.4259 -0.0045 0.1140 -0.1994 -0.0024 0.1075 -0.0964 -0.2826 358. (0.00017) RY*( 3) H 16 s( 0.06%)p99.99( 65.83%)d99.99( 34.11%) -0.0001 -0.0065 0.0239 0.0353 0.1394 0.0390 0.1894 -0.2288 -0.7402 0.0342 0.2167 -0.5097 -0.1454 -0.1096 359. (0.00011) RY*( 4) H 16 s( 2.79%)p26.07( 72.64%)d 8.82( 24.57%) -0.0004 -0.0007 0.1669 0.0455 -0.7725 -0.0590 -0.2951 -0.0389 -0.1884 -0.3280 -0.0439 -0.1634 0.3300 0.0248 360. (0.00006) RY*( 5) H 16 s( 5.33%)p 3.67( 19.57%)d14.09( 75.10%) 361. (0.00004) RY*( 6) H 16 s( 21.88%)p 1.48( 32.35%)d 2.09( 45.77%) 362. (0.00001) RY*( 7) H 16 s( 2.81%)p19.14( 53.79%)d15.44( 43.40%) 363. (0.00000) RY*( 8) H 16 s( 1.92%)p49.25( 94.44%)d 1.90( 3.65%) 364. (0.00001) RY*( 9) H 16 s( 1.80%)p 3.46( 6.22%)d51.19( 91.98%) 365. (0.00001) RY*(10) H 16 s( 0.66%)p 9.82( 6.47%)d99.99( 92.87%) 366. (0.00001) RY*(11) H 16 s( 0.33%)p93.12( 30.64%)d99.99( 69.03%) 367. (0.00001) RY*(12) H 16 s( 3.01%)p31.92( 96.23%)d 0.25( 0.76%) 368. (0.00000) RY*(13) H 16 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 369. (0.00194) RY*( 1) O 17 s( 4.84%)p18.59( 89.97%)d 1.06( 5.13%) f 0.01( 0.07%) 0.0000 0.0025 0.2186 0.0251 -0.0188 0.8914 -0.0512 0.0000 0.2195 -0.0615 0.0031 -0.2175 0.0536 0.0690 -0.1260 -0.0122 0.0821 0.0060 0.0618 -0.0792 0.0852 0.0665 -0.0438 -0.0013 -0.0053 0.0105 0.0123 -0.0122 -0.0091 -0.0112 370. (0.00104) RY*( 2) O 17 s( 0.04%)p99.99( 74.27%)d99.99( 24.18%) f41.18( 1.51%) 0.0000 -0.0012 0.0174 -0.0079 -0.0005 -0.0501 0.0107 0.0144 -0.5436 0.0332 0.0213 -0.6637 0.0489 0.1573 -0.0527 0.2176 -0.0946 -0.0968 0.0600 0.1420 -0.1222 0.2700 -0.1924 -0.0294 -0.0618 0.0807 -0.0123 0.0222 -0.0499 0.0273 371. (0.00036) RY*( 3) O 17 s( 26.29%)p 1.12( 29.34%)d 1.63( 42.93%) f 0.05( 1.44%) 0.0000 0.0161 0.5108 -0.0417 0.0195 -0.1899 0.1456 0.0372 0.3495 -0.1694 -0.0283 -0.2647 0.1128 -0.2969 0.1532 0.2212 -0.1142 0.4052 -0.0245 0.2951 -0.0385 -0.0458 0.0145 0.0013 0.0025 -0.0364 -0.0716 0.0550 0.0287 0.0640 372. (0.00026) RY*( 4) O 17 s( 13.46%)p 2.44( 32.89%)d 3.82( 51.38%) f 0.17( 2.28%) 0.0000 0.0255 -0.2150 0.2961 -0.0247 -0.0740 -0.0251 0.0412 0.3439 0.3025 -0.0264 -0.2482 -0.2200 0.4149 -0.0654 -0.2585 0.0320 0.1326 0.1492 0.4529 -0.0061 -0.1541 0.0285 0.0414 0.0139 -0.0055 -0.0480 -0.0825 -0.0713 0.0814 373. (0.00013) RY*( 5) O 17 s( 5.79%)p 4.43( 25.69%)d11.55( 66.89%) f 0.28( 1.62%) 0.0000 -0.0058 -0.0295 0.2388 0.0349 0.2798 0.0017 -0.0055 -0.2950 0.1274 0.0042 0.2519 -0.1030 -0.3006 0.0254 0.3532 -0.0638 -0.1912 0.0149 0.4970 -0.1345 -0.3716 0.0958 0.0728 0.0001 -0.0004 -0.0160 0.0702 -0.0095 0.0753 374. (0.00011) RY*( 6) O 17 s( 4.80%)p 3.61( 17.32%)d15.84( 76.00%) f 0.39( 1.89%) 0.0000 0.0033 -0.1021 0.1938 0.0049 0.0842 -0.0518 0.0006 -0.2601 0.0546 -0.0186 -0.1965 -0.2319 -0.5754 0.1732 -0.5430 0.1258 0.2768 -0.0036 -0.0486 0.0499 0.0476 -0.0670 -0.0052 0.1187 0.0040 0.0131 -0.0145 0.0621 0.0220 375. (0.00008) RY*( 7) O 17 s( 34.13%)p 0.87( 29.66%)d 1.01( 34.38%) f 0.05( 1.82%) 376. (0.00004) RY*( 8) O 17 s( 34.74%)p 0.26( 8.92%)d 1.52( 52.80%) f 0.10( 3.54%) 377. (0.00000) RY*( 9) O 17 s( 41.92%)p 1.31( 54.96%)d 0.07( 3.10%) f 0.00( 0.03%) 378. (0.00000) RY*(10) O 17 s( 1.08%)p 3.14( 3.41%)d88.01( 95.45%) f 0.05( 0.06%) 379. (0.00001) RY*(11) O 17 s( 6.17%)p14.08( 86.92%)d 1.07( 6.61%) f 0.05( 0.29%) 380. (0.00000) RY*(12) O 17 s( 0.56%)p 2.72( 1.51%)d99.99( 97.90%) f 0.05( 0.03%) 381. (0.00001) RY*(13) O 17 s( 7.95%)p 4.97( 39.56%)d 6.56( 52.22%) f 0.03( 0.26%) 382. (0.00000) RY*(14) O 17 s( 0.77%)p 2.07( 1.60%)d99.99( 97.60%) f 0.04( 0.03%) 383. (0.00000) RY*(15) O 17 s( 14.51%)p 5.75( 83.46%)d 0.14( 2.00%) f 0.00( 0.04%) 384. (0.00000) RY*(16) O 17 s( 0.39%)p 6.94( 2.70%)d99.99( 96.90%) f 0.01( 0.00%) 385. (0.00000) RY*(17) O 17 s( 0.14%)p87.87( 12.00%)d99.99( 87.85%) f 0.13( 0.02%) 386. (0.00000) RY*(18) O 17 s( 0.05%)p83.65( 3.93%)d99.99( 96.02%) f 0.04( 0.00%) 387. (0.00000) RY*(19) O 17 s( 0.91%)p 0.50( 0.46%)d 0.84( 0.76%) f99.99( 97.87%) 388. (0.00000) RY*(20) O 17 s( 0.15%)p 1.69( 0.26%)d10.26( 1.56%) f99.99( 98.03%) 389. (0.00000) RY*(21) O 17 s( 0.02%)p30.32( 0.59%)d31.37( 0.61%) f99.99( 98.78%) 390. (0.00000) RY*(22) O 17 s( 0.00%)p 1.00( 0.25%)d 3.66( 0.90%) f99.99( 98.85%) 391. (0.00000) RY*(23) O 17 s( 0.08%)p 5.35( 0.44%)d15.51( 1.26%) f99.99( 98.22%) 392. (0.00000) RY*(24) O 17 s( 0.67%)p 1.52( 1.02%)d 4.42( 2.96%) f99.99( 95.35%) 393. (0.00000) RY*(25) O 17 s( 0.65%)p 0.54( 0.36%)d 1.66( 1.08%) f99.99( 97.91%) 394. (0.00060) RY*( 1) H 18 s( 74.57%)p 0.27( 19.80%)d 0.08( 5.63%) 0.0030 0.8633 0.0208 0.0272 0.3612 0.1066 -0.0949 0.0140 0.2152 0.1331 0.1642 0.0186 0.1061 0.0046 395. (0.00019) RY*( 2) H 18 s( 35.34%)p 1.25( 44.21%)d 0.58( 20.45%) -0.0051 -0.3721 0.4636 0.0344 0.5615 -0.1927 -0.1899 0.0807 0.2145 0.1595 0.1018 0.3708 0.1707 0.0451 396. (0.00015) RY*( 3) H 18 s( 22.57%)p 1.21( 27.21%)d 2.23( 50.22%) -0.0050 0.0315 0.4740 0.1817 0.1222 -0.0599 0.1892 -0.1969 -0.3821 0.1339 0.3402 -0.3675 -0.3994 -0.2720 397. (0.00010) RY*( 4) H 18 s( 49.30%)p 0.45( 22.13%)d 0.58( 28.56%) -0.0076 0.2935 0.6379 -0.0686 -0.3895 -0.2281 0.1097 0.0279 0.0055 -0.3334 -0.3166 0.2323 0.0049 0.1421 398. (0.00005) RY*( 5) H 18 s( 0.05%)p99.99( 45.99%)d99.99( 53.96%) 399. (0.00002) RY*( 6) H 18 s( 1.49%)p42.83( 63.92%)d23.17( 34.59%) 400. (0.00001) RY*( 7) H 18 s( 1.21%)p79.48( 95.92%)d 2.38( 2.87%) 401. (0.00000) RY*( 8) H 18 s( 9.35%)p 9.58( 89.55%)d 0.12( 1.10%) 402. (0.00000) RY*( 9) H 18 s( 0.51%)p99.99( 75.84%)d46.36( 23.65%) 403. (0.00000) RY*(10) H 18 s( 0.39%)p45.68( 17.63%)d99.99( 81.98%) 404. (0.00000) RY*(11) H 18 s( 1.25%)p67.09( 83.96%)d11.82( 14.79%) 405. (0.00000) RY*(12) H 18 s( 3.08%)p 1.83( 5.65%)d29.64( 91.27%) 406. (0.00000) RY*(13) H 18 s( 0.98%)p 8.30( 8.12%)d92.92( 90.91%) 407. (0.00064) RY*( 1) H 19 s( 85.97%)p 0.11( 9.52%)d 0.05( 4.52%) 0.0036 0.9271 0.0102 0.0455 0.2014 0.0328 -0.1767 -0.1237 -0.0701 -0.0718 -0.1808 0.0457 0.0463 -0.0554 408. (0.00021) RY*( 2) H 19 s( 20.80%)p 3.02( 62.83%)d 0.79( 16.37%) -0.0032 -0.2590 0.3754 0.0220 0.6909 -0.1016 -0.3476 0.0922 0.1042 -0.0421 -0.2015 0.2781 0.1940 0.0797 409. (0.00014) RY*( 3) H 19 s( 29.40%)p 0.73( 21.39%)d 1.67( 49.21%) -0.0056 0.0233 0.5417 0.2065 0.0416 0.1524 0.3454 0.1636 0.0151 -0.2387 -0.2999 -0.5488 -0.1894 0.0903 410. (0.00010) RY*( 4) H 19 s( 44.71%)p 0.50( 22.48%)d 0.73( 32.81%) -0.0082 0.1864 0.6421 -0.0563 -0.3607 -0.2053 0.0524 0.2026 -0.0743 0.1336 0.3834 0.3640 0.0658 0.1627 411. (0.00006) RY*( 5) H 19 s( 1.48%)p23.41( 34.57%)d43.32( 63.96%) 412. (0.00003) RY*( 6) H 19 s( 1.68%)p47.81( 80.22%)d10.79( 18.10%) 413. (0.00001) RY*( 7) H 19 s( 1.02%)p93.39( 95.34%)d 3.56( 3.64%) 414. (0.00000) RY*( 8) H 19 s( 0.39%)p99.99( 85.52%)d36.20( 14.09%) 415. (0.00000) RY*( 9) H 19 s( 0.25%)p29.43( 7.39%)d99.99( 92.35%) 416. (0.00000) RY*(10) H 19 s( 0.62%)p99.99( 80.09%)d31.35( 19.30%) 417. (0.00000) RY*(11) H 19 s( 10.20%)p 8.78( 89.52%)d 0.03( 0.28%) 418. (0.00000) RY*(12) H 19 s( 0.08%)p74.74( 6.21%)d99.99( 93.71%) 419. (0.00000) RY*(13) H 19 s( 3.50%)p 1.39( 4.85%)d26.19( 91.65%) 420. (0.00072) RY*( 1) H 20 s( 90.52%)p 0.05( 4.34%)d 0.06( 5.15%) 0.0033 0.9513 -0.0142 0.0283 -0.1215 -0.1351 -0.0407 0.0874 0.0164 -0.0880 0.0556 -0.1029 -0.1698 0.0348 421. (0.00022) RY*( 2) H 20 s( 37.44%)p 1.64( 61.23%)d 0.04( 1.33%) -0.0006 0.0743 0.6074 -0.0386 0.5834 0.1030 -0.4236 -0.0679 0.2754 -0.0254 0.0099 -0.0897 0.0101 -0.0662 422. (0.00014) RY*( 3) H 20 s( 0.64%)p22.65( 14.50%)d99.99( 84.86%) -0.0010 -0.0089 0.0795 0.0457 -0.0368 0.1891 0.0883 0.3100 0.0438 -0.4012 -0.6613 -0.2512 0.1925 0.3875 423. (0.00010) RY*( 4) H 20 s( 33.40%)p 1.26( 42.16%)d 0.73( 24.43%) 424. (0.00007) RY*( 5) H 20 s( 21.18%)p 0.96( 20.32%)d 2.76( 58.50%) 425. (0.00002) RY*( 6) H 20 s( 1.90%)p44.12( 83.97%)d 7.42( 14.13%) 426. (0.00000) RY*( 7) H 20 s( 0.01%)p99.99( 66.75%)d99.99( 33.24%) 427. (0.00001) RY*( 8) H 20 s( 0.42%)p99.99( 98.42%)d 2.78( 1.16%) 428. (0.00000) RY*( 9) H 20 s( 1.94%)p10.16( 19.66%)d40.50( 78.40%) 429. (0.00000) RY*(10) H 20 s( 2.52%)p33.44( 84.34%)d 5.21( 13.14%) 430. (0.00000) RY*(11) H 20 s( 8.07%)p 3.49( 28.15%)d 7.90( 63.78%) 431. (0.00000) RY*(12) H 20 s( 1.26%)p57.50( 72.36%)d20.97( 26.39%) 432. (0.00001) RY*(13) H 20 s( 0.78%)p 4.78( 3.73%)d99.99( 95.48%) 433. (0.05739) BD*( 1) C 1 - C 2 ( 48.57%) 0.6969* C 1 s( 26.91%)p 2.71( 73.01%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0002 -0.5187 0.0076 0.0014 -0.7820 -0.0029 0.0070 0.2921 -0.0017 0.0004 -0.1820 -0.0004 0.0005 0.0136 0.0003 -0.0090 -0.0006 0.0003 -0.0054 -0.0171 0.0000 0.0105 -0.0019 0.0058 0.0011 -0.0014 -0.0006 -0.0026 -0.0027 0.0059 ( 51.43%) -0.7172* C 2 s( 37.00%)p 1.70( 62.94%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0004 -0.6079 -0.0207 -0.0062 0.7408 0.0109 -0.0103 -0.2391 -0.0064 0.0051 0.1521 0.0019 -0.0039 0.0128 0.0029 -0.0099 -0.0010 -0.0066 0.0093 -0.0060 -0.0091 0.0020 0.0081 -0.0032 -0.0026 0.0017 0.0036 -0.0009 0.0019 -0.0069 434. (0.00459) BD*( 1) C 1 - H 18 ( 38.79%) 0.6228* C 1 s( 23.90%)p 3.18( 76.04%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0002 -0.4889 -0.0021 -0.0005 0.1067 0.0083 -0.0002 -0.7949 0.0005 -0.0015 -0.3422 0.0022 -0.0012 -0.0003 -0.0025 -0.0009 -0.0020 -0.0133 0.0024 0.0161 -0.0009 0.0048 -0.0010 0.0062 0.0012 -0.0005 -0.0006 -0.0008 -0.0035 0.0034 ( 61.21%) -0.7824* H 18 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0005 -0.0004 -0.0032 -0.0015 0.0236 -0.0008 0.0093 -0.0006 0.0038 0.0011 -0.0076 0.0089 0.0036 435. (0.00451) BD*( 1) C 1 - H 19 ( 38.81%) 0.6230* C 1 s( 24.20%)p 3.13( 75.74%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0002 0.4920 0.0011 0.0002 -0.1050 -0.0074 -0.0007 0.0546 0.0018 -0.0008 -0.8622 0.0009 -0.0014 -0.0007 -0.0007 -0.0005 -0.0026 -0.0024 -0.0006 -0.0014 -0.0017 0.0213 -0.0022 -0.0043 -0.0021 0.0009 -0.0017 0.0014 0.0027 -0.0052 ( 61.19%) -0.7823* H 19 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0006 0.0003 0.0032 0.0013 -0.0025 -0.0001 0.0253 -0.0010 -0.0008 0.0040 -0.0015 -0.0001 0.0120 436. (0.00320) BD*( 1) C 1 - H 20 ( 38.78%) 0.6227* C 1 s( 24.95%)p 3.01( 75.00%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0002 -0.4995 -0.0016 -0.0007 0.6042 0.0041 0.0030 0.5284 -0.0039 0.0006 -0.3252 0.0026 -0.0001 -0.0151 0.0013 0.0097 -0.0004 0.0092 -0.0027 0.0005 0.0003 0.0050 -0.0016 0.0062 0.0012 -0.0009 0.0007 -0.0001 -0.0017 0.0052 ( 61.22%) -0.7824* H 20 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0003 -0.0003 -0.0184 0.0009 -0.0155 -0.0016 0.0097 0.0011 -0.0098 0.0061 0.0045 -0.0018 0.0039 437. (0.11074) BD*( 1) C 2 - O 3 ( 68.56%) 0.8280* C 2 s( 27.84%)p 2.59( 72.03%)d 0.00( 0.13%) f 0.00( 0.00%) -0.0001 -0.5276 0.0000 0.0068 -0.6424 0.0039 0.0085 -0.4285 0.0246 0.0070 0.3507 -0.0169 -0.0056 -0.0226 -0.0086 0.0191 0.0055 0.0121 0.0075 -0.0050 -0.0031 0.0062 0.0034 -0.0008 0.0003 0.0000 0.0004 0.0042 0.0014 -0.0001 ( 31.44%) -0.5607* O 3 s( 30.72%)p 2.25( 69.17%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0001 -0.5543 0.0027 0.0013 0.5633 -0.0133 0.0000 0.4702 -0.0042 -0.0024 -0.3912 0.0070 0.0008 -0.0176 -0.0042 0.0151 0.0027 0.0194 0.0019 0.0067 0.0000 0.0017 0.0000 0.0056 -0.0011 -0.0004 -0.0028 -0.0054 -0.0001 0.0071 438. (0.02036) BD*( 1) C 2 - O 17 ( 64.94%) 0.8059* C 2 s( 35.17%)p 1.84( 64.78%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.5925 -0.0256 -0.0052 0.1880 -0.0008 -0.0012 -0.6302 0.0400 -0.0014 0.4612 -0.0322 0.0017 -0.0052 -0.0046 0.0036 0.0035 -0.0088 -0.0138 -0.0083 -0.0047 0.0010 -0.0013 -0.0026 0.0009 -0.0032 -0.0059 -0.0032 -0.0028 0.0032 ( 35.06%) -0.5921* O 17 s( 41.51%)p 1.39( 57.82%)d 0.02( 0.65%) f 0.00( 0.03%) 0.0000 0.6443 -0.0035 0.0001 -0.1548 0.0048 0.0001 0.5882 -0.0216 -0.0043 -0.4554 0.0169 0.0037 -0.0219 -0.0012 0.0170 0.0008 -0.0632 -0.0040 -0.0411 -0.0023 0.0039 -0.0001 0.0051 -0.0017 0.0056 0.0104 0.0060 0.0049 -0.0054 439. (0.18812) BD*( 2) C 2 - O 17 ( 69.79%) 0.8354* C 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.20%) f 0.00( 0.01%) 0.0000 0.0045 -0.0031 -0.0018 0.0330 -0.0013 -0.0003 0.5986 0.0180 0.0135 0.7983 0.0178 0.0176 0.0055 0.0000 0.0096 0.0004 -0.0123 0.0018 0.0211 -0.0018 0.0355 -0.0031 -0.0034 -0.0032 -0.0027 0.0057 0.0005 -0.0011 0.0050 ( 30.21%) -0.5496* O 17 s( 0.01%)p 1.00( 99.53%)d 0.00( 0.45%) f 0.00( 0.02%) 0.0000 0.0092 -0.0003 -0.0001 0.0342 -0.0004 0.0002 0.6097 -0.0005 -0.0004 0.7889 -0.0002 0.0000 -0.0063 -0.0001 -0.0120 0.0001 0.0163 0.0002 -0.0319 -0.0004 -0.0547 0.0001 0.0055 0.0037 -0.0100 0.0000 -0.0016 0.0024 -0.0056 440. (0.03935) BD*( 1) O 3 - C 4 ( 32.07%) 0.5663* O 3 s( 32.67%)p 2.06( 67.24%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0001 -0.5716 0.0005 0.0009 -0.7920 0.0086 -0.0001 0.1697 0.0028 -0.0019 -0.1278 -0.0038 0.0024 0.0151 0.0027 -0.0120 -0.0018 0.0072 -0.0014 -0.0138 -0.0040 0.0085 0.0028 0.0010 0.0058 0.0004 0.0007 0.0005 -0.0077 0.0007 ( 67.93%) -0.8242* C 4 s( 24.63%)p 3.05( 75.25%)d 0.00( 0.11%) f 0.00( 0.01%) 0.0002 -0.4959 0.0194 0.0050 0.8500 -0.0143 -0.0199 -0.1346 0.0188 0.0014 0.1036 -0.0144 0.0005 -0.0093 0.0110 0.0063 -0.0091 -0.0016 0.0020 -0.0129 -0.0200 0.0101 0.0110 -0.0007 -0.0071 0.0023 0.0000 0.0018 0.0030 -0.0008 441. (0.02428) BD*( 1) C 4 - C 5 ( 49.80%) 0.7057* C 4 s( 37.30%)p 1.68( 62.65%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 -0.6107 -0.0017 -0.0022 -0.4317 -0.0168 0.0035 -0.6307 0.0130 0.0003 -0.2047 0.0025 -0.0011 -0.0088 -0.0127 -0.0026 -0.0051 -0.0006 -0.0058 -0.0013 0.0030 0.0011 0.0073 0.0054 0.0035 0.0056 0.0028 -0.0048 0.0040 0.0005 ( 50.20%) -0.7086* C 5 s( 35.35%)p 1.83( 64.54%)d 0.00( 0.10%) f 0.00( 0.02%) -0.0001 -0.5945 -0.0017 -0.0059 0.4921 -0.0249 -0.0043 0.6033 0.0057 -0.0024 0.1962 -0.0026 -0.0007 -0.0154 -0.0116 -0.0049 -0.0038 -0.0115 -0.0041 0.0164 0.0012 0.0116 0.0063 -0.0063 -0.0042 -0.0067 -0.0014 0.0058 -0.0049 0.0047 442. (0.38331) BD*( 2) C 4 - C 5 ( 47.89%) 0.6920* C 4 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.02%) f 0.00( 0.02%) -0.0001 -0.0051 -0.0072 -0.0005 0.1490 0.0176 0.0028 0.2155 0.0028 0.0018 -0.9644 -0.0168 -0.0148 0.0021 0.0022 -0.0105 -0.0054 -0.0014 -0.0054 0.0004 -0.0008 -0.0025 -0.0032 0.0125 -0.0044 -0.0065 -0.0010 0.0038 0.0007 -0.0001 ( 52.11%) -0.7219* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0001 0.0016 -0.0022 0.0003 0.1293 0.0035 0.0014 0.2110 0.0033 0.0028 -0.9685 -0.0056 -0.0122 -0.0016 -0.0016 -0.0001 0.0020 0.0151 0.0066 0.0049 0.0006 0.0073 0.0024 0.0120 -0.0045 -0.0067 -0.0020 0.0025 0.0007 0.0001 443. (0.02850) BD*( 1) C 4 - C 9 ( 49.78%) 0.7055* C 4 s( 37.99%)p 1.63( 61.97%)d 0.00( 0.03%) f 0.00( 0.01%) 0.0001 -0.6163 -0.0073 0.0000 -0.2587 -0.0061 0.0018 0.7324 -0.0087 -0.0018 0.1270 -0.0059 0.0013 0.0081 0.0099 0.0012 0.0021 0.0003 -0.0038 0.0015 0.0080 0.0010 0.0082 -0.0040 0.0037 -0.0076 -0.0035 -0.0008 0.0037 -0.0029 ( 50.22%) -0.7087* C 9 s( 34.96%)p 1.86( 64.91%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 -0.5912 -0.0045 -0.0051 0.3527 -0.0198 -0.0038 -0.7139 -0.0015 0.0017 -0.1211 -0.0044 0.0001 0.0113 0.0077 0.0020 0.0016 -0.0100 -0.0019 0.0238 0.0037 0.0148 0.0046 0.0043 -0.0043 0.0095 0.0033 0.0015 -0.0077 -0.0001 444. (0.01005) BD*( 1) C 5 - C 6 ( 49.91%) 0.7065* C 5 s( 36.36%)p 1.75( 63.55%)d 0.00( 0.08%) f 0.00( 0.01%) 0.0001 -0.6027 0.0172 -0.0009 -0.7876 0.0201 0.0067 0.0785 0.0242 -0.0009 -0.0890 0.0082 0.0007 0.0156 0.0014 -0.0009 -0.0028 -0.0010 0.0006 -0.0109 -0.0126 0.0146 0.0054 0.0022 0.0087 -0.0017 -0.0037 -0.0010 -0.0072 0.0001 ( 50.09%) -0.7078* C 6 s( 36.35%)p 1.75( 63.55%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0001 -0.6027 0.0171 -0.0014 0.7824 -0.0156 -0.0066 -0.1280 0.0277 0.0004 0.0768 0.0042 -0.0012 -0.0086 0.0043 -0.0075 -0.0021 -0.0033 0.0008 -0.0156 -0.0129 0.0125 0.0069 -0.0024 -0.0094 0.0018 0.0018 0.0010 0.0053 -0.0058 445. (0.01258) BD*( 1) C 5 - H 16 ( 39.12%) 0.6254* C 5 s( 28.26%)p 2.54( 71.69%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0004 -0.5314 -0.0119 0.0068 0.3439 0.0101 -0.0011 -0.7640 -0.0113 0.0011 -0.1214 -0.0012 -0.0003 0.0101 0.0081 0.0023 0.0018 -0.0019 -0.0014 0.0094 0.0063 0.0041 0.0028 0.0043 -0.0058 0.0104 0.0046 0.0009 -0.0042 -0.0002 ( 60.88%) -0.7803* H 16 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0008 -0.0011 -0.0094 -0.0005 0.0200 -0.0022 0.0031 -0.0007 0.0064 0.0016 -0.0018 0.0064 0.0034 446. (0.02361) BD*( 1) C 6 - C 7 ( 50.67%) 0.7119* C 6 s( 35.55%)p 1.81( 64.34%)d 0.00( 0.09%) f 0.00( 0.02%) 0.0001 0.5963 0.0017 0.0046 0.3536 -0.0244 -0.0040 -0.7102 0.0022 0.0044 -0.1151 -0.0030 0.0002 -0.0058 -0.0107 -0.0007 -0.0015 0.0095 0.0032 -0.0193 -0.0077 -0.0132 -0.0077 0.0042 -0.0039 0.0090 0.0030 0.0015 -0.0075 -0.0006 ( 49.33%) -0.7023* C 7 s( 35.47%)p 1.82( 64.48%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.5955 0.0089 0.0004 -0.2979 -0.0149 0.0030 0.7356 -0.0022 -0.0015 0.1212 -0.0029 0.0005 -0.0060 -0.0140 -0.0015 -0.0027 -0.0015 0.0040 -0.0013 -0.0102 0.0014 -0.0083 -0.0037 0.0035 -0.0080 -0.0037 -0.0001 0.0043 -0.0019 447. (0.39555) BD*( 2) C 6 - C 7 ( 46.14%) 0.6792* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 -0.0006 0.0044 0.0000 0.1305 0.0034 0.0012 0.2210 0.0004 0.0026 -0.9661 -0.0093 -0.0125 -0.0026 -0.0012 0.0041 0.0003 0.0119 0.0071 0.0012 0.0023 0.0074 0.0027 0.0129 -0.0048 -0.0069 -0.0018 0.0019 0.0004 0.0004 ( 53.86%) -0.7339* C 7 s( 0.01%)p99.99( 99.94%)d 2.83( 0.03%) f 1.65( 0.02%) 0.0000 0.0065 0.0082 0.0019 0.1450 0.0056 0.0044 0.2126 0.0046 0.0030 -0.9658 -0.0131 -0.0111 -0.0019 -0.0009 0.0089 0.0101 -0.0017 -0.0093 -0.0019 -0.0037 0.0050 -0.0010 0.0108 -0.0047 -0.0065 -0.0016 0.0006 0.0003 0.0004 448. (0.01366) BD*( 1) C 6 - H 15 ( 39.72%) 0.6302* C 6 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0004 -0.5294 -0.0127 0.0060 -0.4936 -0.0142 0.0011 -0.6546 -0.0047 0.0016 -0.2161 -0.0015 0.0010 -0.0115 -0.0108 -0.0027 -0.0032 -0.0030 -0.0038 0.0018 0.0033 0.0043 0.0023 0.0076 0.0066 0.0073 0.0021 -0.0057 0.0029 -0.0008 ( 60.28%) -0.7764* H 15 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0012 -0.0011 0.0129 -0.0039 0.0158 -0.0048 0.0054 -0.0008 -0.0082 -0.0020 -0.0027 0.0019 0.0027 449. (0.02366) BD*( 1) C 7 - C 8 ( 49.29%) 0.7021* C 7 s( 35.43%)p 1.82( 64.52%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 -0.5951 -0.0102 -0.0018 0.4525 0.0143 -0.0033 0.6317 -0.0062 -0.0008 0.2029 0.0010 -0.0008 -0.0040 -0.0162 -0.0017 -0.0051 0.0012 -0.0057 -0.0058 0.0019 -0.0020 0.0076 -0.0057 -0.0039 -0.0059 -0.0018 0.0051 -0.0035 0.0007 ( 50.71%) -0.7121* C 8 s( 35.50%)p 1.81( 64.39%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 -0.5958 -0.0016 -0.0048 -0.4984 0.0216 0.0021 -0.5956 -0.0055 0.0027 -0.2005 0.0016 0.0004 -0.0163 -0.0111 -0.0042 -0.0043 -0.0104 -0.0045 0.0142 0.0014 0.0119 0.0058 0.0058 0.0047 0.0056 0.0007 -0.0058 0.0047 -0.0054 450. (0.01764) BD*( 1) C 7 - N 12 ( 59.42%) 0.7708* C 7 s( 29.07%)p 2.44( 70.89%)d 0.00( 0.04%) f 0.00( 0.00%) -0.0001 0.5385 -0.0268 -0.0038 0.8270 -0.0234 -0.0082 -0.1178 0.0045 0.0016 0.1015 -0.0086 -0.0026 0.0041 -0.0036 -0.0058 0.0046 0.0042 -0.0008 -0.0110 0.0104 -0.0014 -0.0056 -0.0018 -0.0039 0.0008 0.0020 0.0008 0.0009 -0.0008 ( 40.58%) -0.6370* N 12 s( 36.58%)p 1.73( 63.18%)d 0.01( 0.23%) f 0.00( 0.02%) 0.0001 0.6047 0.0082 0.0016 -0.7795 0.0122 0.0034 0.1138 -0.0016 -0.0013 -0.1047 0.0005 0.0038 -0.0130 -0.0010 0.0250 0.0003 -0.0006 0.0000 0.0301 0.0040 -0.0239 -0.0024 0.0028 0.0093 -0.0030 -0.0001 -0.0013 -0.0076 0.0026 451. (0.01071) BD*( 1) C 8 - C 9 ( 50.04%) 0.7074* C 8 s( 36.60%)p 1.73( 63.31%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 0.6047 -0.0179 0.0018 -0.7861 0.0196 0.0041 0.0828 0.0221 -0.0027 -0.0856 0.0074 -0.0001 -0.0152 -0.0019 0.0017 0.0021 0.0003 -0.0004 0.0101 0.0124 -0.0127 -0.0063 0.0028 0.0087 -0.0005 -0.0033 -0.0012 -0.0077 0.0001 ( 49.96%) -0.7068* C 9 s( 36.37%)p 1.75( 63.52%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0002 0.6028 -0.0181 0.0026 0.7820 -0.0121 -0.0056 -0.1260 0.0282 0.0003 0.0825 0.0045 -0.0001 0.0090 -0.0072 0.0079 0.0012 0.0032 -0.0014 0.0197 0.0093 -0.0148 -0.0040 -0.0031 -0.0093 0.0019 0.0020 0.0011 0.0060 -0.0050 452. (0.34627) BD*( 2) C 8 - C 9 ( 47.44%) 0.6888* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0024 0.0042 0.0008 0.1298 0.0021 0.0022 0.2148 0.0013 0.0041 -0.9675 -0.0099 -0.0167 -0.0007 -0.0013 0.0067 0.0085 -0.0131 -0.0024 -0.0025 -0.0017 -0.0022 0.0002 0.0125 -0.0050 -0.0081 -0.0004 0.0002 -0.0006 0.0003 ( 52.56%) -0.7250* C 9 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0001 0.0071 0.0037 0.0001 0.1325 0.0009 -0.0005 0.2233 -0.0004 0.0022 -0.9653 -0.0033 -0.0087 0.0050 0.0008 -0.0132 -0.0070 -0.0115 0.0027 -0.0028 0.0025 -0.0061 -0.0019 0.0122 -0.0032 -0.0081 0.0005 0.0023 0.0006 -0.0007 453. (0.01391) BD*( 1) C 8 - H 11 ( 39.71%) 0.6302* C 8 s( 27.85%)p 2.59( 72.09%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0004 0.5275 0.0134 -0.0067 0.3383 0.0118 -0.0035 -0.7686 -0.0042 0.0117 -0.1239 -0.0014 0.0014 -0.0139 -0.0059 -0.0027 -0.0013 0.0057 0.0006 -0.0115 -0.0062 -0.0102 -0.0019 0.0028 -0.0039 0.0065 0.0029 0.0007 -0.0029 0.0005 ( 60.29%) -0.7765* H 11 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 0.9998 -0.0008 0.0013 -0.0044 0.0060 0.0119 -0.0101 0.0014 -0.0021 -0.0038 -0.0010 0.0012 -0.0029 -0.0020 454. (0.01242) BD*( 1) C 9 - H 10 ( 38.72%) 0.6223* C 9 s( 28.62%)p 2.49( 71.32%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0004 0.5349 0.0101 -0.0073 -0.4942 -0.0116 0.0014 -0.6503 -0.0068 0.0004 -0.2142 -0.0071 -0.0013 0.0121 0.0097 0.0052 0.0008 0.0052 0.0017 -0.0032 -0.0025 -0.0033 -0.0017 0.0082 0.0061 0.0071 0.0016 -0.0064 0.0024 -0.0025 ( 61.28%) -0.7828* H 10 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0012 0.0006 0.0131 -0.0006 0.0170 -0.0015 0.0057 -0.0034 0.0077 0.0030 0.0031 -0.0028 -0.0023 455. (0.00732) BD*( 1) N 12 - H 13 ( 31.34%) 0.5598* N 12 s( 25.56%)p 2.90( 74.20%)d 0.01( 0.23%) f 0.00( 0.01%) 0.0003 -0.5055 0.0032 0.0014 -0.5035 0.0179 0.0007 -0.6930 0.0126 0.0009 0.0877 0.0033 0.0002 -0.0216 -0.0053 0.0182 -0.0013 0.0233 -0.0012 0.0248 -0.0010 0.0179 0.0016 -0.0016 0.0044 0.0085 0.0016 -0.0008 0.0019 -0.0029 ( 68.66%) -0.8286* H 13 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0023 -0.0007 -0.0035 0.0123 -0.0006 0.0190 -0.0017 -0.0044 -0.0048 0.0015 0.0031 0.0027 0.0045 456. (0.00731) BD*( 1) N 12 - H 14 ( 31.32%) 0.5596* N 12 s( 25.56%)p 2.90( 74.19%)d 0.01( 0.23%) f 0.00( 0.01%) 0.0003 -0.5056 0.0032 0.0015 -0.3475 0.0145 0.0003 0.6725 -0.0163 -0.0008 0.4104 -0.0034 -0.0003 0.0041 0.0050 0.0162 0.0013 -0.0412 -0.0006 0.0143 0.0016 -0.0098 0.0020 -0.0087 0.0022 -0.0022 -0.0025 -0.0028 0.0025 0.0015 ( 68.68%) -0.8287* H 14 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0022 -0.0004 -0.0033 0.0083 0.0023 -0.0171 -0.0009 -0.0128 0.0029 0.0021 -0.0068 0.0019 0.0004 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 77.4 339.8 -- -- -- 100.9 162.0 2.8 2. BD ( 1) C 1 - H 18 67.3 97.0 67.0 98.2 1.1 -- -- -- 3. BD ( 1) C 1 - H 19 172.4 145.9 171.7 153.8 1.3 -- -- -- 4. BD ( 1) C 1 - H 20 67.3 222.3 68.2 220.7 1.8 -- -- -- 5. BD ( 1) C 2 - O 3 117.1 39.3 113.8 32.2 7.2 61.9 220.1 1.2 6. BD ( 1) C 2 - O 17 54.0 285.1 55.2 287.5 2.2 -- -- -- 7. BD ( 2) C 2 - O 17 54.0 285.1 37.1 87.2 89.8 37.7 86.8 89.7 8. BD ( 1) O 3 - C 4 81.7 348.8 80.8 347.7 1.4 96.2 172.0 3.8 9. BD ( 1) C 4 - C 5 75.4 52.9 75.0 54.2 1.4 -- -- -- 10. BD ( 2) C 4 - C 5 75.4 52.9 15.6 232.4 91.0 14.5 238.3 90.1 11. BD ( 1) C 4 - C 9 98.8 293.6 99.0 290.0 3.5 80.9 114.8 1.2 14. BD ( 1) C 6 - C 7 98.4 294.5 -- -- -- 81.5 112.9 1.6 15. BD ( 2) C 6 - C 7 98.4 294.5 165.2 58.9 90.1 164.8 54.9 90.6 17. BD ( 1) C 7 - C 8 104.5 231.9 104.6 233.4 1.5 -- -- -- 18. BD ( 1) C 7 - N 12 81.8 351.6 83.6 352.0 1.8 -- -- -- 20. BD ( 2) C 8 - C 9 96.0 172.5 165.5 58.7 90.0 165.0 59.4 90.0 23. BD ( 1) N 12 - H 13 96.8 55.5 96.2 54.5 1.1 -- -- -- 24. BD ( 1) N 12 - H 14 119.7 295.9 119.0 296.9 1.1 -- -- -- 36. LP ( 1) O 3 -- -- 120.2 109.6 -- -- -- -- 37. LP ( 2) O 3 -- -- 144.9 266.7 -- -- -- -- 38. LP ( 1) N 12 -- -- 15.5 295.9 -- -- -- -- 39. LP ( 1) O 17 -- -- 54.2 283.8 -- -- -- -- 40. LP ( 2) O 17 -- -- 98.7 8.0 -- -- -- -- 437. BD*( 1) C 2 - O 3 117.1 39.3 113.8 32.2 7.2 61.9 220.1 1.2 439. BD*( 2) C 2 - O 17 54.0 285.1 37.1 87.2 89.8 37.7 86.8 89.7 442. BD*( 2) C 4 - C 5 75.4 52.9 15.6 232.4 91.0 14.5 238.3 90.1 447. BD*( 2) C 6 - C 7 98.4 294.5 165.2 58.9 90.1 164.8 54.9 90.6 452. BD*( 2) C 8 - C 9 96.0 172.5 165.5 58.7 90.0 165.0 59.4 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 91. RY*( 1) O 3 1.06 1.87 0.040 1. BD ( 1) C 1 - C 2 /369. RY*( 1) O 17 1.34 2.34 0.050 1. BD ( 1) C 1 - C 2 /438. BD*( 1) C 2 - O 17 0.63 1.44 0.027 1. BD ( 1) C 1 - C 2 /440. BD*( 1) O 3 - C 4 5.40 1.13 0.070 2. BD ( 1) C 1 - H 18 /438. BD*( 1) C 2 - O 17 2.22 1.29 0.048 2. BD ( 1) C 1 - H 18 /439. BD*( 2) C 2 - O 17 6.58 0.65 0.061 3. BD ( 1) C 1 - H 19 /438. BD*( 1) C 2 - O 17 3.02 1.30 0.056 3. BD ( 1) C 1 - H 19 /439. BD*( 2) C 2 - O 17 5.15 0.65 0.054 4. BD ( 1) C 1 - H 20 /437. BD*( 1) C 2 - O 3 4.86 1.01 0.064 5. BD ( 1) C 2 - O 3 / 41. RY*( 1) C 1 0.55 2.02 0.030 5. BD ( 1) C 2 - O 3 /117. RY*( 2) C 4 1.51 2.39 0.054 5. BD ( 1) C 2 - O 3 /436. BD*( 1) C 1 - H 20 0.77 1.45 0.030 5. BD ( 1) C 2 - O 3 /441. BD*( 1) C 4 - C 5 1.94 1.61 0.050 5. BD ( 1) C 2 - O 3 /442. BD*( 2) C 4 - C 5 1.02 1.06 0.032 6. BD ( 1) C 2 - O 17 / 66. RY*( 1) C 2 1.46 2.42 0.053 6. BD ( 1) C 2 - O 17 /433. BD*( 1) C 1 - C 2 1.02 1.63 0.037 6. BD ( 1) C 2 - O 17 /440. BD*( 1) O 3 - C 4 0.69 1.61 0.030 7. BD ( 2) C 2 - O 17 / 92. RY*( 2) O 3 0.51 1.50 0.025 7. BD ( 2) C 2 - O 17 /434. BD*( 1) C 1 - H 18 1.57 0.89 0.033 7. BD ( 2) C 2 - O 17 /435. BD*( 1) C 1 - H 19 1.33 0.90 0.031 7. BD ( 2) C 2 - O 17 /439. BD*( 2) C 2 - O 17 0.56 0.52 0.016 8. BD ( 1) O 3 - C 4 / 66. RY*( 1) C 2 1.75 2.17 0.055 8. BD ( 1) O 3 - C 4 /141. RY*( 1) C 5 0.82 2.80 0.043 8. BD ( 1) O 3 - C 4 /241. RY*( 1) C 9 0.74 2.71 0.040 8. BD ( 1) O 3 - C 4 /433. BD*( 1) C 1 - C 2 2.86 1.39 0.057 8. BD ( 1) O 3 - C 4 /443. BD*( 1) C 4 - C 9 0.55 1.58 0.026 8. BD ( 1) O 3 - C 4 /444. BD*( 1) C 5 - C 6 1.76 1.59 0.047 8. BD ( 1) O 3 - C 4 /451. BD*( 1) C 8 - C 9 1.56 1.59 0.044 9. BD ( 1) C 4 - C 5 / 91. RY*( 1) O 3 0.73 1.93 0.034 9. BD ( 1) C 4 - C 5 /119. RY*( 4) C 4 0.90 3.10 0.047 9. BD ( 1) C 4 - C 5 /167. RY*( 2) C 6 2.77 2.97 0.081 9. BD ( 1) C 4 - C 5 /169. RY*( 4) C 6 1.01 3.54 0.054 9. BD ( 1) C 4 - C 5 /241. RY*( 1) C 9 1.25 2.52 0.050 9. BD ( 1) C 4 - C 5 /242. RY*( 2) C 9 1.78 2.89 0.064 9. BD ( 1) C 4 - C 5 /244. RY*( 4) C 9 0.58 1.71 0.028 9. BD ( 1) C 4 - C 5 /247. RY*( 7) C 9 0.74 3.48 0.046 9. BD ( 1) C 4 - C 5 /437. BD*( 1) C 2 - O 3 2.38 1.20 0.049 9. BD ( 1) C 4 - C 5 /443. BD*( 1) C 4 - C 9 3.62 1.39 0.064 9. BD ( 1) C 4 - C 5 /444. BD*( 1) C 5 - C 6 2.19 1.40 0.050 9. BD ( 1) C 4 - C 5 /445. BD*( 1) C 5 - H 16 0.97 1.27 0.031 9. BD ( 1) C 4 - C 5 /448. BD*( 1) C 6 - H 15 2.97 1.27 0.055 9. BD ( 1) C 4 - C 5 /454. BD*( 1) C 9 - H 10 2.70 1.29 0.053 10. BD ( 2) C 4 - C 5 / 92. RY*( 2) O 3 0.64 1.34 0.029 10. BD ( 2) C 4 - C 5 /168. RY*( 3) C 6 1.43 0.99 0.037 10. BD ( 2) C 4 - C 5 /244. RY*( 4) C 9 1.40 1.23 0.040 10. BD ( 2) C 4 - C 5 /437. BD*( 1) C 2 - O 3 1.89 0.72 0.035 10. BD ( 2) C 4 - C 5 /447. BD*( 2) C 6 - C 7 24.13 0.36 0.085 10. BD ( 2) C 4 - C 5 /452. BD*( 2) C 8 - C 9 31.06 0.36 0.096 11. BD ( 1) C 4 - C 9 / 94. RY*( 4) O 3 0.58 3.64 0.041 11. BD ( 1) C 4 - C 9 /119. RY*( 4) C 4 0.54 3.10 0.037 11. BD ( 1) C 4 - C 9 /141. RY*( 1) C 5 1.77 2.61 0.061 11. BD ( 1) C 4 - C 9 /142. RY*( 2) C 5 1.65 2.83 0.061 11. BD ( 1) C 4 - C 9 /144. RY*( 4) C 5 0.53 3.24 0.037 11. BD ( 1) C 4 - C 9 /217. RY*( 2) C 8 2.84 2.95 0.082 11. BD ( 1) C 4 - C 9 /219. RY*( 4) C 8 1.14 3.61 0.057 11. BD ( 1) C 4 - C 9 /267. RY*( 2) H 10 0.52 3.43 0.038 11. BD ( 1) C 4 - C 9 /272. RY*( 7) H 10 0.53 6.00 0.050 11. BD ( 1) C 4 - C 9 /437. BD*( 1) C 2 - O 3 0.60 1.20 0.025 11. BD ( 1) C 4 - C 9 /441. BD*( 1) C 4 - C 5 3.71 1.40 0.064 11. BD ( 1) C 4 - C 9 /445. BD*( 1) C 5 - H 16 2.61 1.27 0.052 11. BD ( 1) C 4 - C 9 /451. BD*( 1) C 8 - C 9 2.28 1.40 0.051 11. BD ( 1) C 4 - C 9 /453. BD*( 1) C 8 - H 11 3.03 1.27 0.055 11. BD ( 1) C 4 - C 9 /454. BD*( 1) C 9 - H 10 1.03 1.29 0.033 12. BD ( 1) C 5 - C 6 /116. RY*( 1) C 4 0.66 2.53 0.037 12. BD ( 1) C 5 - C 6 /117. RY*( 2) C 4 0.98 2.17 0.041 12. BD ( 1) C 5 - C 6 /119. RY*( 4) C 4 1.08 3.09 0.052 12. BD ( 1) C 5 - C 6 /191. RY*( 1) C 7 0.72 2.65 0.039 12. BD ( 1) C 5 - C 6 /192. RY*( 2) C 7 1.01 2.50 0.045 12. BD ( 1) C 5 - C 6 /196. RY*( 6) C 7 0.57 2.90 0.036 12. BD ( 1) C 5 - C 6 /440. BD*( 1) O 3 - C 4 5.01 1.17 0.069 12. BD ( 1) C 5 - C 6 /441. BD*( 1) C 4 - C 5 2.16 1.39 0.049 12. BD ( 1) C 5 - C 6 /445. BD*( 1) C 5 - H 16 1.05 1.27 0.033 12. BD ( 1) C 5 - C 6 /446. BD*( 1) C 6 - C 7 2.33 1.38 0.051 12. BD ( 1) C 5 - C 6 /448. BD*( 1) C 6 - H 15 1.06 1.26 0.033 12. BD ( 1) C 5 - C 6 /450. BD*( 1) C 7 - N 12 4.64 1.25 0.068 13. BD ( 1) C 5 - H 16 /116. RY*( 1) C 4 2.37 2.33 0.067 13. BD ( 1) C 5 - H 16 /118. RY*( 3) C 4 0.52 2.52 0.032 13. BD ( 1) C 5 - H 16 /119. RY*( 4) C 4 0.96 2.90 0.047 13. BD ( 1) C 5 - H 16 /120. RY*( 5) C 4 0.70 3.46 0.044 13. BD ( 1) C 5 - H 16 /121. RY*( 6) C 4 0.81 2.23 0.038 13. BD ( 1) C 5 - H 16 /166. RY*( 1) C 6 3.04 2.42 0.077 13. BD ( 1) C 5 - H 16 /169. RY*( 4) C 6 0.64 3.34 0.041 13. BD ( 1) C 5 - H 16 /170. RY*( 5) C 6 0.83 3.01 0.045 13. BD ( 1) C 5 - H 16 /343. RY*( 1) H 15 0.59 1.75 0.029 13. BD ( 1) C 5 - H 16 /356. RY*( 1) H 16 1.31 1.71 0.043 13. BD ( 1) C 5 - H 16 /357. RY*( 2) H 16 0.98 3.46 0.052 13. BD ( 1) C 5 - H 16 /440. BD*( 1) O 3 - C 4 1.21 0.98 0.031 13. BD ( 1) C 5 - H 16 /443. BD*( 1) C 4 - C 9 5.67 1.20 0.074 13. BD ( 1) C 5 - H 16 /444. BD*( 1) C 5 - C 6 0.62 1.20 0.024 13. BD ( 1) C 5 - H 16 /446. BD*( 1) C 6 - C 7 5.08 1.18 0.069 13. BD ( 1) C 5 - H 16 /448. BD*( 1) C 6 - H 15 0.61 1.07 0.023 14. BD ( 1) C 6 - C 7 /142. RY*( 2) C 5 2.12 2.82 0.069 14. BD ( 1) C 6 - C 7 /143. RY*( 3) C 5 0.63 1.95 0.031 14. BD ( 1) C 6 - C 7 /144. RY*( 4) C 5 0.87 3.23 0.048 14. BD ( 1) C 6 - C 7 /194. RY*( 4) C 7 0.58 3.53 0.041 14. BD ( 1) C 6 - C 7 /216. RY*( 1) C 8 1.52 2.66 0.057 14. BD ( 1) C 6 - C 7 /217. RY*( 2) C 8 0.95 2.94 0.048 14. BD ( 1) C 6 - C 7 /225. RY*( 10) C 8 0.53 3.11 0.036 14. BD ( 1) C 6 - C 7 /293. RY*( 2) N 12 0.90 1.99 0.038 14. BD ( 1) C 6 - C 7 /294. RY*( 3) N 12 0.54 3.62 0.040 14. BD ( 1) C 6 - C 7 /344. RY*( 2) H 15 0.56 3.72 0.041 14. BD ( 1) C 6 - C 7 /444. BD*( 1) C 5 - C 6 2.32 1.39 0.051 14. BD ( 1) C 6 - C 7 /445. BD*( 1) C 5 - H 16 2.87 1.26 0.054 14. BD ( 1) C 6 - C 7 /448. BD*( 1) C 6 - H 15 0.92 1.26 0.031 14. BD ( 1) C 6 - C 7 /449. BD*( 1) C 7 - C 8 3.11 1.37 0.058 14. BD ( 1) C 6 - C 7 /450. BD*( 1) C 7 - N 12 0.95 1.25 0.031 14. BD ( 1) C 6 - C 7 /453. BD*( 1) C 8 - H 11 2.96 1.26 0.055 14. BD ( 1) C 6 - C 7 /456. BD*( 1) N 12 - H 14 2.10 1.26 0.046 15. BD ( 2) C 6 - C 7 /143. RY*( 3) C 5 0.72 1.47 0.032 15. BD ( 2) C 6 - C 7 /218. RY*( 3) C 8 1.28 0.99 0.035 15. BD ( 2) C 6 - C 7 /292. RY*( 1) N 12 1.60 1.07 0.041 15. BD ( 2) C 6 - C 7 /442. BD*( 2) C 4 - C 5 33.86 0.35 0.098 15. BD ( 2) C 6 - C 7 /452. BD*( 2) C 8 - C 9 25.09 0.36 0.085 15. BD ( 2) C 6 - C 7 /456. BD*( 1) N 12 - H 14 0.73 0.78 0.023 16. BD ( 1) C 6 - H 15 /141. RY*( 1) C 5 3.12 2.41 0.078 16. BD ( 1) C 6 - H 15 /145. RY*( 5) C 5 1.27 3.20 0.057 16. BD ( 1) C 6 - H 15 /191. RY*( 1) C 7 3.38 2.46 0.082 16. BD ( 1) C 6 - H 15 /193. RY*( 3) C 7 0.85 2.40 0.041 16. BD ( 1) C 6 - H 15 /194. RY*( 4) C 7 1.08 3.34 0.054 16. BD ( 1) C 6 - H 15 /343. RY*( 1) H 15 0.99 1.75 0.037 16. BD ( 1) C 6 - H 15 /344. RY*( 2) H 15 1.19 3.53 0.058 16. BD ( 1) C 6 - H 15 /356. RY*( 1) H 16 0.72 1.71 0.032 16. BD ( 1) C 6 - H 15 /441. BD*( 1) C 4 - C 5 4.88 1.20 0.068 16. BD ( 1) C 6 - H 15 /444. BD*( 1) C 5 - C 6 0.64 1.20 0.025 16. BD ( 1) C 6 - H 15 /445. BD*( 1) C 5 - H 16 0.55 1.07 0.022 16. BD ( 1) C 6 - H 15 /449. BD*( 1) C 7 - C 8 5.53 1.18 0.072 17. BD ( 1) C 7 - C 8 /166. RY*( 1) C 6 1.82 2.61 0.062 17. BD ( 1) C 7 - C 8 /167. RY*( 2) C 6 0.95 2.96 0.048 17. BD ( 1) C 7 - C 8 /170. RY*( 5) C 6 0.67 3.19 0.041 17. BD ( 1) C 7 - C 8 /193. RY*( 3) C 7 0.66 2.59 0.037 17. BD ( 1) C 7 - C 8 /241. RY*( 1) C 9 0.73 2.51 0.038 17. BD ( 1) C 7 - C 8 /242. RY*( 2) C 9 1.57 2.88 0.060 17. BD ( 1) C 7 - C 8 /243. RY*( 3) C 9 1.68 3.66 0.070 17. BD ( 1) C 7 - C 8 /247. RY*( 7) C 9 0.52 3.47 0.038 17. BD ( 1) C 7 - C 8 /293. RY*( 2) N 12 0.84 1.99 0.037 17. BD ( 1) C 7 - C 8 /295. RY*( 4) N 12 0.65 3.47 0.043 17. BD ( 1) C 7 - C 8 /446. BD*( 1) C 6 - C 7 3.11 1.37 0.058 17. BD ( 1) C 7 - C 8 /448. BD*( 1) C 6 - H 15 2.97 1.26 0.055 17. BD ( 1) C 7 - C 8 /450. BD*( 1) C 7 - N 12 0.95 1.25 0.031 17. BD ( 1) C 7 - C 8 /451. BD*( 1) C 8 - C 9 2.37 1.39 0.051 17. BD ( 1) C 7 - C 8 /453. BD*( 1) C 8 - H 11 0.91 1.26 0.030 17. BD ( 1) C 7 - C 8 /454. BD*( 1) C 9 - H 10 2.75 1.27 0.053 17. BD ( 1) C 7 - C 8 /455. BD*( 1) N 12 - H 13 2.12 1.26 0.046 18. BD ( 1) C 7 - N 12 /166. RY*( 1) C 6 0.77 2.72 0.041 18. BD ( 1) C 7 - N 12 /216. RY*( 1) C 8 0.82 2.77 0.043 18. BD ( 1) C 7 - N 12 /444. BD*( 1) C 5 - C 6 2.03 1.49 0.049 18. BD ( 1) C 7 - N 12 /446. BD*( 1) C 6 - C 7 1.21 1.48 0.038 18. BD ( 1) C 7 - N 12 /449. BD*( 1) C 7 - C 8 1.20 1.48 0.038 18. BD ( 1) C 7 - N 12 /451. BD*( 1) C 8 - C 9 2.06 1.50 0.050 19. BD ( 1) C 8 - C 9 /116. RY*( 1) C 4 0.89 2.53 0.042 19. BD ( 1) C 8 - C 9 /118. RY*( 3) C 4 0.58 2.71 0.036 19. BD ( 1) C 8 - C 9 /119. RY*( 4) C 4 0.64 3.09 0.040 19. BD ( 1) C 8 - C 9 /191. RY*( 1) C 7 0.74 2.65 0.040 19. BD ( 1) C 8 - C 9 /192. RY*( 2) C 7 1.36 2.50 0.052 19. BD ( 1) C 8 - C 9 /440. BD*( 1) O 3 - C 4 5.95 1.17 0.075 19. BD ( 1) C 8 - C 9 /443. BD*( 1) C 4 - C 9 2.27 1.39 0.050 19. BD ( 1) C 8 - C 9 /449. BD*( 1) C 7 - C 8 2.35 1.38 0.051 19. BD ( 1) C 8 - C 9 /450. BD*( 1) C 7 - N 12 4.51 1.25 0.067 19. BD ( 1) C 8 - C 9 /453. BD*( 1) C 8 - H 11 1.06 1.26 0.033 19. BD ( 1) C 8 - C 9 /454. BD*( 1) C 9 - H 10 1.07 1.28 0.033 20. BD ( 2) C 8 - C 9 /442. BD*( 2) C 4 - C 5 25.52 0.35 0.087 20. BD ( 2) C 8 - C 9 /447. BD*( 2) C 6 - C 7 29.76 0.35 0.094 21. BD ( 1) C 8 - H 11 /191. RY*( 1) C 7 1.38 2.46 0.052 21. BD ( 1) C 8 - H 11 /194. RY*( 4) C 7 1.08 3.34 0.054 21. BD ( 1) C 8 - H 11 /241. RY*( 1) C 9 1.69 2.32 0.056 21. BD ( 1) C 8 - H 11 /243. RY*( 3) C 9 0.56 3.47 0.040 21. BD ( 1) C 8 - H 11 /247. RY*( 7) C 9 0.53 3.29 0.037 21. BD ( 1) C 8 - H 11 /443. BD*( 1) C 4 - C 9 4.68 1.20 0.067 21. BD ( 1) C 8 - H 11 /446. BD*( 1) C 6 - C 7 5.19 1.18 0.070 21. BD ( 1) C 8 - H 11 /450. BD*( 1) C 7 - N 12 0.54 1.06 0.021 21. BD ( 1) C 8 - H 11 /451. BD*( 1) C 8 - C 9 0.69 1.20 0.026 21. BD ( 1) C 8 - H 11 /454. BD*( 1) C 9 - H 10 0.63 1.09 0.023 22. BD ( 1) C 9 - H 10 /116. RY*( 1) C 4 1.50 2.33 0.053 22. BD ( 1) C 9 - H 10 /117. RY*( 2) C 4 1.10 1.98 0.042 22. BD ( 1) C 9 - H 10 /119. RY*( 4) C 4 1.23 2.89 0.054 22. BD ( 1) C 9 - H 10 /216. RY*( 1) C 8 3.04 2.47 0.078 22. BD ( 1) C 9 - H 10 /219. RY*( 4) C 8 0.56 3.41 0.039 22. BD ( 1) C 9 - H 10 /220. RY*( 5) C 8 0.90 2.93 0.046 22. BD ( 1) C 9 - H 10 /266. RY*( 1) H 10 1.14 1.80 0.041 22. BD ( 1) C 9 - H 10 /267. RY*( 2) H 10 0.75 3.23 0.044 22. BD ( 1) C 9 - H 10 /440. BD*( 1) O 3 - C 4 0.94 0.97 0.027 22. BD ( 1) C 9 - H 10 /441. BD*( 1) C 4 - C 5 5.44 1.20 0.072 22. BD ( 1) C 9 - H 10 /449. BD*( 1) C 7 - C 8 5.16 1.18 0.070 22. BD ( 1) C 9 - H 10 /451. BD*( 1) C 8 - C 9 0.70 1.20 0.026 22. BD ( 1) C 9 - H 10 /453. BD*( 1) C 8 - H 11 0.71 1.07 0.025 23. BD ( 1) N 12 - H 13 /192. RY*( 2) C 7 1.46 2.44 0.054 23. BD ( 1) N 12 - H 13 /193. RY*( 3) C 7 0.90 2.53 0.043 23. BD ( 1) N 12 - H 13 /447. BD*( 2) C 6 - C 7 0.60 0.78 0.021 23. BD ( 1) N 12 - H 13 /449. BD*( 1) C 7 - C 8 5.34 1.32 0.075 24. BD ( 1) N 12 - H 14 /192. RY*( 2) C 7 0.91 2.44 0.042 24. BD ( 1) N 12 - H 14 /193. RY*( 3) C 7 0.60 2.53 0.035 24. BD ( 1) N 12 - H 14 /446. BD*( 1) C 6 - C 7 5.34 1.32 0.075 24. BD ( 1) N 12 - H 14 /447. BD*( 2) C 6 - C 7 0.69 0.78 0.023 25. CR ( 1) C 1 / 67. RY*( 2) C 2 0.52 12.50 0.072 25. CR ( 1) C 1 / 72. RY*( 7) C 2 0.60 13.70 0.081 25. CR ( 1) C 1 /438. BD*( 1) C 2 - O 17 0.82 11.11 0.085 26. CR ( 1) C 2 /437. BD*( 1) C 2 - O 3 0.60 10.98 0.075 26. CR ( 1) C 2 /440. BD*( 1) O 3 - C 4 1.34 10.95 0.109 27. CR ( 1) O 3 / 66. RY*( 1) C 2 0.97 20.67 0.127 27. CR ( 1) O 3 / 67. RY*( 2) C 2 1.24 21.56 0.146 27. CR ( 1) O 3 /116. RY*( 1) C 4 1.06 21.22 0.134 27. CR ( 1) O 3 /438. BD*( 1) C 2 - O 17 0.63 20.17 0.101 27. CR ( 1) O 3 /443. BD*( 1) C 4 - C 9 0.62 20.08 0.100 28. CR ( 1) C 4 /142. RY*( 2) C 5 1.29 12.50 0.113 28. CR ( 1) C 4 /242. RY*( 2) C 9 1.09 12.56 0.104 28. CR ( 1) C 4 /437. BD*( 1) C 2 - O 3 0.88 10.88 0.090 28. CR ( 1) C 4 /440. BD*( 1) O 3 - C 4 1.88 10.85 0.129 28. CR ( 1) C 4 /441. BD*( 1) C 4 - C 5 0.90 11.07 0.089 28. CR ( 1) C 4 /443. BD*( 1) C 4 - C 9 0.76 11.07 0.082 28. CR ( 1) C 4 /444. BD*( 1) C 5 - C 6 0.83 11.07 0.086 28. CR ( 1) C 4 /451. BD*( 1) C 8 - C 9 0.77 11.07 0.083 29. CR ( 1) C 5 /118. RY*( 3) C 4 0.79 12.32 0.088 29. CR ( 1) C 5 /119. RY*( 4) C 4 0.53 12.70 0.073 29. CR ( 1) C 5 /167. RY*( 2) C 6 0.77 12.58 0.088 29. CR ( 1) C 5 /440. BD*( 1) O 3 - C 4 0.82 10.78 0.085 29. CR ( 1) C 5 /443. BD*( 1) C 4 - C 9 1.20 11.00 0.103 29. CR ( 1) C 5 /446. BD*( 1) C 6 - C 7 0.93 10.99 0.091 30. CR ( 1) C 6 /142. RY*( 2) C 5 0.78 12.43 0.088 30. CR ( 1) C 6 /192. RY*( 2) C 7 1.65 12.11 0.126 30. CR ( 1) C 6 /441. BD*( 1) C 4 - C 5 0.86 11.00 0.087 30. CR ( 1) C 6 /449. BD*( 1) C 7 - C 8 0.99 10.99 0.094 30. CR ( 1) C 6 /450. BD*( 1) C 7 - N 12 0.97 10.87 0.092 31. CR ( 1) C 7 /167. RY*( 2) C 6 1.08 12.63 0.104 31. CR ( 1) C 7 /217. RY*( 2) C 8 1.08 12.60 0.104 31. CR ( 1) C 7 /444. BD*( 1) C 5 - C 6 0.83 11.05 0.085 31. CR ( 1) C 7 /446. BD*( 1) C 6 - C 7 0.52 11.04 0.068 31. CR ( 1) C 7 /449. BD*( 1) C 7 - C 8 0.51 11.04 0.067 31. CR ( 1) C 7 /451. BD*( 1) C 8 - C 9 0.85 11.05 0.087 32. CR ( 1) C 8 /191. RY*( 1) C 7 0.59 12.26 0.076 32. CR ( 1) C 8 /192. RY*( 2) C 7 1.13 12.11 0.105 32. CR ( 1) C 8 /242. RY*( 2) C 9 0.59 12.50 0.077 32. CR ( 1) C 8 /243. RY*( 3) C 9 0.56 13.27 0.077 32. CR ( 1) C 8 /443. BD*( 1) C 4 - C 9 0.88 11.00 0.088 32. CR ( 1) C 8 /446. BD*( 1) C 6 - C 7 1.00 10.99 0.094 32. CR ( 1) C 8 /450. BD*( 1) C 7 - N 12 0.95 10.86 0.091 33. CR ( 1) C 9 /117. RY*( 2) C 4 1.21 11.78 0.107 33. CR ( 1) C 9 /217. RY*( 2) C 8 0.81 12.56 0.090 33. CR ( 1) C 9 /440. BD*( 1) O 3 - C 4 1.00 10.78 0.094 33. CR ( 1) C 9 /441. BD*( 1) C 4 - C 5 1.09 11.00 0.099 33. CR ( 1) C 9 /449. BD*( 1) C 7 - C 8 0.97 10.99 0.093 34. CR ( 1) N 12 /191. RY*( 1) C 7 0.95 16.45 0.112 34. CR ( 1) N 12 /193. RY*( 3) C 7 0.66 16.39 0.093 34. CR ( 1) N 12 /197. RY*( 7) C 7 0.93 16.04 0.109 34. CR ( 1) N 12 /446. BD*( 1) C 6 - C 7 0.74 15.18 0.095 34. CR ( 1) N 12 /449. BD*( 1) C 7 - C 8 0.74 15.17 0.095 35. CR ( 1) O 17 / 66. RY*( 1) C 2 6.42 20.52 0.325 35. CR ( 1) O 17 /433. BD*( 1) C 1 - C 2 1.05 19.73 0.130 35. CR ( 1) O 17 /437. BD*( 1) C 2 - O 3 0.61 19.74 0.101 36. LP ( 1) O 3 / 66. RY*( 1) C 2 1.40 1.85 0.046 36. LP ( 1) O 3 / 67. RY*( 2) C 2 0.83 2.74 0.043 36. LP ( 1) O 3 / 69. RY*( 4) C 2 1.51 4.67 0.076 36. LP ( 1) O 3 /116. RY*( 1) C 4 1.26 2.40 0.050 36. LP ( 1) O 3 /118. RY*( 3) C 4 0.95 2.58 0.045 36. LP ( 1) O 3 /433. BD*( 1) C 1 - C 2 0.69 1.06 0.024 36. LP ( 1) O 3 /436. BD*( 1) C 1 - H 20 0.62 1.10 0.024 36. LP ( 1) O 3 /438. BD*( 1) C 2 - O 17 8.92 1.35 0.099 36. LP ( 1) O 3 /442. BD*( 2) C 4 - C 5 3.43 0.71 0.048 36. LP ( 1) O 3 /443. BD*( 1) C 4 - C 9 5.23 1.26 0.073 37. LP ( 2) O 3 / 68. RY*( 3) C 2 2.55 2.70 0.078 37. LP ( 2) O 3 /120. RY*( 5) C 4 0.71 3.28 0.045 37. LP ( 2) O 3 /439. BD*( 2) C 2 - O 17 54.09 0.46 0.141 37. LP ( 2) O 3 /441. BD*( 1) C 4 - C 5 3.74 1.02 0.057 37. LP ( 2) O 3 /442. BD*( 2) C 4 - C 5 10.35 0.47 0.065 37. LP ( 2) O 3 /443. BD*( 1) C 4 - C 9 3.79 1.02 0.058 38. LP ( 1) N 12 /195. RY*( 5) C 7 1.29 2.44 0.052 38. LP ( 1) N 12 /318. RY*( 2) H 13 0.93 1.92 0.039 38. LP ( 1) N 12 /330. RY*( 1) H 14 0.66 2.27 0.036 38. LP ( 1) N 12 /447. BD*( 2) C 6 - C 7 30.73 0.42 0.109 39. LP ( 1) O 17 / 66. RY*( 1) C 2 18.77 2.01 0.174 39. LP ( 1) O 17 / 77. RY*( 12) C 2 0.52 3.42 0.038 39. LP ( 1) O 17 /433. BD*( 1) C 1 - C 2 3.42 1.22 0.058 39. LP ( 1) O 17 /437. BD*( 1) C 2 - O 3 2.15 1.23 0.047 40. LP ( 2) O 17 / 67. RY*( 2) C 2 1.33 2.43 0.053 40. LP ( 2) O 17 / 69. RY*( 4) C 2 0.66 4.36 0.050 40. LP ( 2) O 17 /433. BD*( 1) C 1 - C 2 23.56 0.75 0.122 40. LP ( 2) O 17 /437. BD*( 1) C 2 - O 3 43.28 0.76 0.164 40. LP ( 2) O 17 /452. BD*( 2) C 8 - C 9 0.58 0.41 0.014 437. BD*( 1) C 2 - O 3 / 67. RY*( 2) C 2 1.07 1.67 0.157 437. BD*( 1) C 2 - O 3 / 69. RY*( 4) C 2 0.65 3.60 0.181 437. BD*( 1) C 2 - O 3 /434. BD*( 1) C 1 - H 18 3.04 0.01 0.021 437. BD*( 1) C 2 - O 3 /435. BD*( 1) C 1 - H 19 5.04 0.01 0.031 437. BD*( 1) C 2 - O 3 /436. BD*( 1) C 1 - H 20 4.10 0.03 0.040 437. BD*( 1) C 2 - O 3 /438. BD*( 1) C 2 - O 17 0.59 0.28 0.045 439. BD*( 2) C 2 - O 17 / 68. RY*( 3) C 2 0.70 2.24 0.114 439. BD*( 2) C 2 - O 17 /434. BD*( 1) C 1 - H 18 0.96 0.37 0.054 439. BD*( 2) C 2 - O 17 /435. BD*( 1) C 1 - H 19 0.77 0.37 0.049 442. BD*( 2) C 4 - C 5 /143. RY*( 3) C 5 1.29 1.12 0.077 442. BD*( 2) C 4 - C 5 /437. BD*( 1) C 2 - O 3 0.92 0.36 0.033 447. BD*( 2) C 6 - C 7 /168. RY*( 3) C 6 2.52 0.63 0.080 447. BD*( 2) C 6 - C 7 /292. RY*( 1) N 12 0.79 0.72 0.048 452. BD*( 2) C 8 - C 9 /218. RY*( 3) C 8 2.21 0.64 0.080 452. BD*( 2) C 8 - C 9 /244. RY*( 4) C 9 1.42 0.87 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H9NO2) 1. BD ( 1) C 1 - C 2 1.98381 -0.73308 440(v),369(v),91(v),438(g) 2. BD ( 1) C 1 - H 18 1.97441 -0.59093 439(v),438(v) 3. BD ( 1) C 1 - H 19 1.97778 -0.59209 439(v),438(v) 4. BD ( 1) C 1 - H 20 1.98789 -0.59250 437(v) 5. BD ( 1) C 2 - O 3 1.98889 -0.99803 441(v),117(v),442(v),436(v) 41(v) 6. BD ( 1) C 2 - O 17 1.99777 -1.21685 66(g),433(g),440(v) 7. BD ( 2) C 2 - O 17 1.99160 -0.46396 434(v),435(v),439(g),92(v) 8. BD ( 1) O 3 - C 4 1.98787 -0.97314 433(v),444(v),66(v),451(v) 141(v),241(v),443(g) 9. BD ( 1) C 4 - C 5 1.97790 -0.78373 443(g),448(v),167(v),454(v) 437(v),444(g),242(v),241(v) 169(v),445(g),119(g),247(v) 91(v),244(v) 10. BD ( 2) C 4 - C 5 1.67919 -0.30020 452(v),447(v),437(v),168(v) 244(v),92(v) 11. BD ( 1) C 4 - C 9 1.98029 -0.78384 441(g),453(v),217(v),445(v) 451(g),141(v),142(v),219(v) 454(g),437(v),94(v),119(g) 144(v),272(v),267(v) 12. BD ( 1) C 5 - C 6 1.97623 -0.77896 440(v),450(v),446(g),441(g) 119(v),448(g),445(g),192(v) 117(v),191(v),116(v),196(v) 13. BD ( 1) C 5 - H 16 1.97385 -0.58398 443(v),446(v),166(v),116(v) 356(g),440(v),357(g),119(v) 170(v),121(v),120(v),169(v) 444(g),448(v),343(r),118(v) 14. BD ( 1) C 6 - C 7 1.97602 -0.77393 449(g),453(v),445(v),444(g) 142(v),456(v),216(v),217(v) 450(g),448(g),293(v),144(v) 143(v),194(g),344(v),294(v) 225(v) 15. BD ( 2) C 6 - C 7 1.64100 -0.29181 442(v),452(v),292(v),218(v) 456(v),143(v) 16. BD ( 1) C 6 - H 15 1.97542 -0.58330 449(v),441(v),191(v),141(v) 145(v),344(g),194(v),343(g) 193(v),356(r),444(g),445(v) 17. BD ( 1) C 7 - C 8 1.97593 -0.77234 446(g),448(v),454(v),451(g) 455(v),166(v),243(v),242(v) 167(v),450(g),453(g),293(v) 241(v),170(v),193(g),295(v) 247(v) 18. BD ( 1) C 7 - N 12 1.99086 -0.88042 451(v),444(v),446(g),449(g) 216(v),166(v) 19. BD ( 1) C 8 - C 9 1.97526 -0.77880 440(v),450(v),449(g),443(g) 192(v),454(g),453(g),116(v) 191(v),119(v),118(v) 20. BD ( 2) C 8 - C 9 1.70614 -0.29444 447(v),442(v) 21. BD ( 1) C 8 - H 11 1.97751 -0.58508 446(v),443(v),241(v),191(v) 194(v),451(g),454(v),243(v) 450(v),247(v) 22. BD ( 1) C 9 - H 10 1.97361 -0.58233 441(v),449(v),216(v),116(v) 119(v),266(g),117(v),440(v) 220(v),267(g),453(v),451(g) 219(v) 23. BD ( 1) N 12 - H 13 1.98654 -0.71962 449(v),192(v),193(v),447(v) 24. BD ( 1) N 12 - H 14 1.98660 -0.71953 446(v),192(v),447(v),193(v) 25. CR ( 1) C 1 1.99937 -10.40590 438(v),72(v),67(v) 26. CR ( 1) C 2 1.99952 -10.55731 440(v),437(g) 27. CR ( 1) O 3 1.99972 -19.46784 67(v),116(v),66(v),438(v) 443(v) 28. CR ( 1) C 4 1.99878 -10.45730 440(g),142(v),242(v),437(v) 441(g),444(v),451(v),443(g) 29. CR ( 1) C 5 1.99915 -10.39084 443(v),446(v),440(v),118(v) 167(v),119(v) 30. CR ( 1) C 6 1.99917 -10.38930 192(v),449(v),450(v),441(v) 142(v) 31. CR ( 1) C 7 1.99911 -10.43831 217(v),167(v),451(v),444(v) 446(g),449(g) 32. CR ( 1) C 8 1.99917 -10.38883 192(v),446(v),450(v),443(v) 242(v),191(v),243(v) 33. CR ( 1) C 9 1.99914 -10.39038 117(v),441(v),440(v),449(v) 217(v) 34. CR ( 1) N 12 1.99954 -14.57590 191(v),197(v),446(v),449(v) 193(v) 35. CR ( 1) O 17 1.99976 -19.32264 66(v),433(v),437(v) 36. LP ( 1) O 3 1.95372 -0.65057 438(v),443(v),442(v),69(v) 66(v),116(v),118(v),67(v) 433(v),436(r) 37. LP ( 2) O 3 1.81252 -0.40525 439(v),442(v),443(v),441(v) 68(v),120(v) 38. LP ( 1) N 12 1.86917 -0.36582 447(v),195(v),318(v),330(v) 39. LP ( 1) O 17 1.97679 -0.81002 66(v),433(v),437(v),77(v) 40. LP ( 2) O 17 1.85100 -0.34109 437(v),433(v),67(v),69(v) 452(r) 41. RY*( 1) C 1 0.00157 1.02248 42. RY*( 2) C 1 0.00071 1.99881 43. RY*( 3) C 1 0.00041 1.30825 44. RY*( 4) C 1 0.00019 2.55938 45. RY*( 5) C 1 0.00012 2.46968 46. RY*( 6) C 1 0.00012 2.63641 47. RY*( 7) C 1 0.00003 2.34632 48. RY*( 8) C 1 0.00002 2.93891 49. RY*( 9) C 1 0.00000 2.92753 50. RY*( 10) C 1 0.00001 2.30824 51. RY*( 11) C 1 0.00000 2.76128 52. RY*( 12) C 1 0.00000 2.48212 53. RY*( 13) C 1 0.00000 3.00816 54. RY*( 14) C 1 0.00000 3.04724 55. RY*( 15) C 1 0.00000 5.10912 56. RY*( 16) C 1 0.00000 3.00536 57. RY*( 17) C 1 0.00000 2.11533 58. RY*( 18) C 1 0.00000 2.69507 59. RY*( 19) C 1 0.00000 4.01767 60. RY*( 20) C 1 0.00000 3.42488 61. RY*( 21) C 1 0.00000 3.55006 62. RY*( 22) C 1 0.00000 3.37025 63. RY*( 23) C 1 0.00000 3.45024 64. RY*( 24) C 1 0.00000 3.28844 65. RY*( 25) C 1 0.00000 3.60819 66. RY*( 1) C 2 0.01703 1.20102 67. RY*( 2) C 2 0.00484 2.09270 68. RY*( 3) C 2 0.00379 2.29762 69. RY*( 4) C 2 0.00249 4.01774 70. RY*( 5) C 2 0.00121 1.27741 71. RY*( 6) C 2 0.00059 3.06044 72. RY*( 7) C 2 0.00041 3.29506 73. RY*( 8) C 2 0.00041 2.38038 74. RY*( 9) C 2 0.00016 1.76553 75. RY*( 10) C 2 0.00007 2.24426 76. RY*( 11) C 2 0.00005 3.04273 77. RY*( 12) C 2 0.00001 2.60789 78. RY*( 13) C 2 0.00001 2.66310 79. RY*( 14) C 2 0.00000 2.94840 80. RY*( 15) C 2 0.00000 3.06583 81. RY*( 16) C 2 0.00000 2.63503 82. RY*( 17) C 2 0.00001 2.19914 83. RY*( 18) C 2 0.00000 2.86565 84. RY*( 19) C 2 0.00000 3.66694 85. RY*( 20) C 2 0.00000 3.48539 86. RY*( 21) C 2 0.00000 3.97521 87. RY*( 22) C 2 0.00000 4.18749 88. RY*( 23) C 2 0.00000 4.03891 89. RY*( 24) C 2 0.00000 3.85034 90. RY*( 25) C 2 0.00000 4.33994 91. RY*( 1) O 3 0.00374 1.14181 92. RY*( 2) O 3 0.00297 1.04048 93. RY*( 3) O 3 0.00083 2.88652 94. RY*( 4) O 3 0.00035 2.85137 95. RY*( 5) O 3 0.00020 3.93071 96. RY*( 6) O 3 0.00013 3.80866 97. RY*( 7) O 3 0.00011 3.90595 98. RY*( 8) O 3 0.00008 4.51950 99. RY*( 9) O 3 0.00005 4.17810 100. RY*( 10) O 3 0.00002 4.63562 101. RY*( 11) O 3 0.00001 7.64569 102. RY*( 12) O 3 0.00000 5.51096 103. RY*( 13) O 3 0.00000 3.96261 104. RY*( 14) O 3 0.00000 6.49023 105. RY*( 15) O 3 0.00001 3.90542 106. RY*( 16) O 3 0.00001 6.56423 107. RY*( 17) O 3 0.00001 5.25893 108. RY*( 18) O 3 0.00000 5.74533 109. RY*( 19) O 3 0.00000 5.35553 110. RY*( 20) O 3 0.00000 5.61965 111. RY*( 21) O 3 0.00000 5.22242 112. RY*( 22) O 3 0.00000 5.47657 113. RY*( 23) O 3 0.00000 5.38653 114. RY*( 24) O 3 0.00001 5.70949 115. RY*( 25) O 3 0.00001 5.68100 116. RY*( 1) C 4 0.00565 1.74755 117. RY*( 2) C 4 0.00423 1.39313 118. RY*( 3) C 4 0.00264 1.93271 119. RY*( 4) C 4 0.00201 2.31191 120. RY*( 5) C 4 0.00124 2.87731 121. RY*( 6) C 4 0.00103 1.64137 122. RY*( 7) C 4 0.00081 2.05912 123. RY*( 8) C 4 0.00044 3.24439 124. RY*( 9) C 4 0.00033 2.47279 125. RY*( 10) C 4 0.00020 3.14343 126. RY*( 11) C 4 0.00012 3.30610 127. RY*( 12) C 4 0.00007 3.55234 128. RY*( 13) C 4 0.00007 2.53784 129. RY*( 14) C 4 0.00004 2.54264 130. RY*( 15) C 4 0.00002 3.05457 131. RY*( 16) C 4 0.00002 3.04343 132. RY*( 17) C 4 0.00003 2.47362 133. RY*( 18) C 4 0.00001 3.85788 134. RY*( 19) C 4 0.00000 3.37653 135. RY*( 20) C 4 0.00000 3.50411 136. RY*( 21) C 4 0.00000 3.43966 137. RY*( 22) C 4 0.00000 3.37670 138. RY*( 23) C 4 0.00000 3.76996 139. RY*( 24) C 4 0.00000 4.27560 140. RY*( 25) C 4 0.00001 3.84961 141. RY*( 1) C 5 0.00487 1.82595 142. RY*( 2) C 5 0.00192 2.04134 143. RY*( 3) C 5 0.00113 1.17883 144. RY*( 4) C 5 0.00108 2.45813 145. RY*( 5) C 5 0.00059 2.61363 146. RY*( 6) C 5 0.00041 2.87423 147. RY*( 7) C 5 0.00034 2.08965 148. RY*( 8) C 5 0.00015 2.59920 149. RY*( 9) C 5 0.00009 3.03569 150. RY*( 10) C 5 0.00009 2.30903 151. RY*( 11) C 5 0.00007 1.57476 152. RY*( 12) C 5 0.00002 1.84090 153. RY*( 13) C 5 0.00003 3.12501 154. RY*( 14) C 5 0.00000 3.45002 155. RY*( 15) C 5 0.00000 2.27973 156. RY*( 16) C 5 0.00001 3.91017 157. RY*( 17) C 5 0.00001 3.14253 158. RY*( 18) C 5 0.00001 3.81661 159. RY*( 19) C 5 0.00000 3.35685 160. RY*( 20) C 5 0.00000 3.50485 161. RY*( 21) C 5 0.00000 3.32502 162. RY*( 22) C 5 0.00000 3.46550 163. RY*( 23) C 5 0.00000 3.59739 164. RY*( 24) C 5 0.00001 4.49387 165. RY*( 25) C 5 0.00001 4.22472 166. RY*( 1) C 6 0.00487 1.83977 167. RY*( 2) C 6 0.00184 2.18759 168. RY*( 3) C 6 0.00133 0.68731 169. RY*( 4) C 6 0.00101 2.75203 170. RY*( 5) C 6 0.00056 2.42249 171. RY*( 6) C 6 0.00031 1.96985 172. RY*( 7) C 6 0.00031 2.64326 173. RY*( 8) C 6 0.00019 2.28397 174. RY*( 9) C 6 0.00010 2.77796 175. RY*( 10) C 6 0.00011 2.27622 176. RY*( 11) C 6 0.00006 3.12873 177. RY*( 12) C 6 0.00004 2.68045 178. RY*( 13) C 6 0.00002 4.17753 179. RY*( 14) C 6 0.00000 3.36284 180. RY*( 15) C 6 0.00001 3.05469 181. RY*( 16) C 6 0.00000 3.72541 182. RY*( 17) C 6 0.00000 2.20215 183. RY*( 18) C 6 0.00000 4.34787 184. RY*( 19) C 6 0.00000 3.33775 185. RY*( 20) C 6 0.00000 3.61327 186. RY*( 21) C 6 0.00000 3.43338 187. RY*( 22) C 6 0.00000 3.53142 188. RY*( 23) C 6 0.00000 3.53419 189. RY*( 24) C 6 0.00000 4.65534 190. RY*( 25) C 6 0.00001 1.65002 191. RY*( 1) C 7 0.00468 1.87370 192. RY*( 2) C 7 0.00330 1.72431 193. RY*( 3) C 7 0.00213 1.81487 194. RY*( 4) C 7 0.00131 2.75452 195. RY*( 5) C 7 0.00125 2.07613 196. RY*( 6) C 7 0.00097 2.12403 197. RY*( 7) C 7 0.00054 1.46450 198. RY*( 8) C 7 0.00039 3.22443 199. RY*( 9) C 7 0.00017 2.82321 200. RY*( 10) C 7 0.00013 2.88478 201. RY*( 11) C 7 0.00007 3.87692 202. RY*( 12) C 7 0.00005 3.42350 203. RY*( 13) C 7 0.00002 3.32967 204. RY*( 14) C 7 0.00002 3.71672 205. RY*( 15) C 7 0.00000 2.34747 206. RY*( 16) C 7 0.00001 3.30686 207. RY*( 17) C 7 0.00000 1.43001 208. RY*( 18) C 7 0.00000 4.00953 209. RY*( 19) C 7 0.00000 3.33487 210. RY*( 20) C 7 0.00000 3.38602 211. RY*( 21) C 7 0.00000 3.47303 212. RY*( 22) C 7 0.00000 3.62195 213. RY*( 23) C 7 0.00000 3.63124 214. RY*( 24) C 7 0.00000 4.72530 215. RY*( 25) C 7 0.00000 2.22824 216. RY*( 1) C 8 0.00472 1.88739 217. RY*( 2) C 8 0.00193 2.16644 218. RY*( 3) C 8 0.00126 0.70026 219. RY*( 4) C 8 0.00106 2.82357 220. RY*( 5) C 8 0.00060 2.34608 221. RY*( 6) C 8 0.00033 1.98449 222. RY*( 7) C 8 0.00029 2.60616 223. RY*( 8) C 8 0.00019 1.97059 224. RY*( 9) C 8 0.00012 3.27265 225. RY*( 10) C 8 0.00013 2.33986 226. RY*( 11) C 8 0.00006 2.86519 227. RY*( 12) C 8 0.00004 3.07435 228. RY*( 13) C 8 0.00002 3.62643 229. RY*( 14) C 8 0.00000 3.32721 230. RY*( 15) C 8 0.00001 1.71881 231. RY*( 16) C 8 0.00001 3.74910 232. RY*( 17) C 8 0.00001 2.75932 233. RY*( 18) C 8 0.00000 3.96250 234. RY*( 19) C 8 0.00000 3.34146 235. RY*( 20) C 8 0.00000 3.50196 236. RY*( 21) C 8 0.00000 3.34428 237. RY*( 22) C 8 0.00000 3.47107 238. RY*( 23) C 8 0.00000 3.60777 239. RY*( 24) C 8 0.00000 5.10047 240. RY*( 25) C 8 0.00000 2.40702 241. RY*( 1) C 9 0.00408 1.73557 242. RY*( 2) C 9 0.00221 2.10628 243. RY*( 3) C 9 0.00124 2.88397 244. RY*( 4) C 9 0.00115 0.93069 245. RY*( 5) C 9 0.00040 3.04829 246. RY*( 6) C 9 0.00037 1.90985 247. RY*( 7) C 9 0.00029 2.70123 248. RY*( 8) C 9 0.00013 2.08789 249. RY*( 9) C 9 0.00013 3.37252 250. RY*( 10) C 9 0.00010 2.54736 251. RY*( 11) C 9 0.00007 1.70079 252. RY*( 12) C 9 0.00004 3.62546 253. RY*( 13) C 9 0.00004 2.89593 254. RY*( 14) C 9 0.00001 2.69893 255. RY*( 15) C 9 0.00001 3.34664 256. RY*( 16) C 9 0.00000 2.47685 257. RY*( 17) C 9 0.00001 2.07144 258. RY*( 18) C 9 0.00000 4.08619 259. RY*( 19) C 9 0.00000 3.32883 260. RY*( 20) C 9 0.00000 3.51892 261. RY*( 21) C 9 0.00000 3.45452 262. RY*( 22) C 9 0.00000 3.57860 263. RY*( 23) C 9 0.00001 3.60619 264. RY*( 24) C 9 0.00000 5.11440 265. RY*( 25) C 9 0.00001 3.78846 266. RY*( 1) H 10 0.00078 1.21401 267. RY*( 2) H 10 0.00019 2.64849 268. RY*( 3) H 10 0.00016 1.98642 269. RY*( 4) H 10 0.00011 2.26571 270. RY*( 5) H 10 0.00006 3.27577 271. RY*( 6) H 10 0.00004 4.46662 272. RY*( 7) H 10 0.00002 5.21244 273. RY*( 8) H 10 0.00001 4.15379 274. RY*( 9) H 10 0.00001 3.85237 275. RY*( 10) H 10 0.00001 3.84811 276. RY*( 11) H 10 0.00001 3.75782 277. RY*( 12) H 10 0.00000 4.12096 278. RY*( 13) H 10 0.00000 3.49600 279. RY*( 1) H 11 0.00142 0.73574 280. RY*( 2) H 11 0.00026 2.67217 281. RY*( 3) H 11 0.00021 1.81189 282. RY*( 4) H 11 0.00009 2.18999 283. RY*( 5) H 11 0.00005 3.38197 284. RY*( 6) H 11 0.00005 4.17853 285. RY*( 7) H 11 0.00000 4.11248 286. RY*( 8) H 11 0.00001 5.30984 287. RY*( 9) H 11 0.00001 3.96195 288. RY*( 10) H 11 0.00001 3.65624 289. RY*( 11) H 11 0.00001 4.04093 290. RY*( 12) H 11 0.00000 3.63999 291. RY*( 13) H 11 0.00001 4.09178 292. RY*( 1) N 12 0.00274 0.77418 293. RY*( 2) N 12 0.00147 1.21863 294. RY*( 3) N 12 0.00028 2.84735 295. RY*( 4) N 12 0.00021 2.69825 296. RY*( 5) N 12 0.00012 1.25279 297. RY*( 6) N 12 0.00009 1.80966 298. RY*( 7) N 12 0.00008 2.41752 299. RY*( 8) N 12 0.00003 3.71224 300. RY*( 9) N 12 0.00000 1.51399 301. RY*( 10) N 12 0.00000 4.94610 302. RY*( 11) N 12 0.00001 1.68921 303. RY*( 12) N 12 0.00000 4.63346 304. RY*( 13) N 12 0.00001 3.99732 305. RY*( 14) N 12 0.00000 4.92668 306. RY*( 15) N 12 0.00000 7.51820 307. RY*( 16) N 12 0.00000 4.93647 308. RY*( 17) N 12 0.00000 3.43016 309. RY*( 18) N 12 0.00000 4.82222 310. RY*( 19) N 12 0.00000 4.48235 311. RY*( 20) N 12 0.00000 4.60379 312. RY*( 21) N 12 0.00000 4.58728 313. RY*( 22) N 12 0.00000 4.66890 314. RY*( 23) N 12 0.00000 4.75742 315. RY*( 24) N 12 0.00000 4.81189 316. RY*( 25) N 12 0.00001 4.95437 317. RY*( 1) H 13 0.00080 1.34974 318. RY*( 2) H 13 0.00072 1.54963 319. RY*( 3) H 13 0.00027 2.01266 320. RY*( 4) H 13 0.00013 1.90320 321. RY*( 5) H 13 0.00007 3.61557 322. RY*( 6) H 13 0.00000 3.92155 323. RY*( 7) H 13 0.00001 4.46481 324. RY*( 8) H 13 0.00000 3.42504 325. RY*( 9) H 13 0.00000 4.26329 326. RY*( 10) H 13 0.00000 3.84815 327. RY*( 11) H 13 0.00000 4.12536 328. RY*( 12) H 13 0.00001 4.39802 329. RY*( 13) H 13 0.00000 3.79215 330. RY*( 1) H 14 0.00079 1.90170 331. RY*( 2) H 14 0.00066 1.12492 332. RY*( 3) H 14 0.00027 1.97922 333. RY*( 4) H 14 0.00012 2.24759 334. RY*( 5) H 14 0.00004 3.25964 335. RY*( 6) H 14 0.00000 3.83561 336. RY*( 7) H 14 0.00001 4.53879 337. RY*( 8) H 14 0.00000 3.48681 338. RY*( 9) H 14 0.00001 4.16830 339. RY*( 10) H 14 0.00001 3.90493 340. RY*( 11) H 14 0.00000 4.17656 341. RY*( 12) H 14 0.00001 4.11321 342. RY*( 13) H 14 0.00001 3.92597 343. RY*( 1) H 15 0.00093 1.16607 344. RY*( 2) H 15 0.00028 2.94815 345. RY*( 3) H 15 0.00021 1.81184 346. RY*( 4) H 15 0.00010 2.17864 347. RY*( 5) H 15 0.00006 4.48120 348. RY*( 6) H 15 0.00003 3.13724 349. RY*( 7) H 15 0.00001 3.93681 350. RY*( 8) H 15 0.00001 4.61038 351. RY*( 9) H 15 0.00001 4.45852 352. RY*( 10) H 15 0.00001 3.82446 353. RY*( 11) H 15 0.00001 3.97352 354. RY*( 12) H 15 0.00000 3.78987 355. RY*( 13) H 15 0.00000 3.61664 356. RY*( 1) H 16 0.00084 1.13087 357. RY*( 2) H 16 0.00026 2.87454 358. RY*( 3) H 16 0.00017 1.93945 359. RY*( 4) H 16 0.00011 2.11913 360. RY*( 5) H 16 0.00006 4.45580 361. RY*( 6) H 16 0.00004 3.06905 362. RY*( 7) H 16 0.00001 4.25115 363. RY*( 8) H 16 0.00000 4.09935 364. RY*( 9) H 16 0.00001 4.59301 365. RY*( 10) H 16 0.00001 3.62412 366. RY*( 11) H 16 0.00001 3.91694 367. RY*( 12) H 16 0.00001 4.17634 368. RY*( 13) H 16 0.00000 3.55255 369. RY*( 1) O 17 0.00194 1.60947 370. RY*( 2) O 17 0.00104 1.49927 371. RY*( 3) O 17 0.00036 2.44053 372. RY*( 4) O 17 0.00026 3.03432 373. RY*( 5) O 17 0.00013 2.13500 374. RY*( 6) O 17 0.00011 2.15154 375. RY*( 7) O 17 0.00008 5.10530 376. RY*( 8) O 17 0.00004 3.55118 377. RY*( 9) O 17 0.00000 5.14770 378. RY*( 10) O 17 0.00000 6.13688 379. RY*( 11) O 17 0.00001 3.77685 380. RY*( 12) O 17 0.00000 6.10538 381. RY*( 13) O 17 0.00001 2.38533 382. RY*( 14) O 17 0.00000 6.46413 383. RY*( 15) O 17 0.00000 4.29086 384. RY*( 16) O 17 0.00000 6.21326 385. RY*( 17) O 17 0.00000 1.61216 386. RY*( 18) O 17 0.00000 6.16848 387. RY*( 19) O 17 0.00000 5.50342 388. RY*( 20) O 17 0.00000 5.30446 389. RY*( 21) O 17 0.00000 5.63473 390. RY*( 22) O 17 0.00000 5.55277 391. RY*( 23) O 17 0.00000 5.54615 392. RY*( 24) O 17 0.00000 5.38457 393. RY*( 25) O 17 0.00000 5.46924 394. RY*( 1) H 18 0.00060 0.78101 395. RY*( 2) H 18 0.00019 1.55298 396. RY*( 3) H 18 0.00015 2.59348 397. RY*( 4) H 18 0.00010 2.57337 398. RY*( 5) H 18 0.00005 3.51972 399. RY*( 6) H 18 0.00002 3.07779 400. RY*( 7) H 18 0.00001 3.61319 401. RY*( 8) H 18 0.00000 4.08764 402. RY*( 9) H 18 0.00000 3.90890 403. RY*( 10) H 18 0.00000 3.52656 404. RY*( 11) H 18 0.00000 4.05641 405. RY*( 12) H 18 0.00000 4.29529 406. RY*( 13) H 18 0.00000 3.50456 407. RY*( 1) H 19 0.00064 0.66884 408. RY*( 2) H 19 0.00021 1.53377 409. RY*( 3) H 19 0.00014 2.74759 410. RY*( 4) H 19 0.00010 2.72640 411. RY*( 5) H 19 0.00006 3.74058 412. RY*( 6) H 19 0.00003 2.59692 413. RY*( 7) H 19 0.00001 3.48890 414. RY*( 8) H 19 0.00000 4.04760 415. RY*( 9) H 19 0.00000 3.32141 416. RY*( 10) H 19 0.00000 4.09749 417. RY*( 11) H 19 0.00000 4.23336 418. RY*( 12) H 19 0.00000 3.27810 419. RY*( 13) H 19 0.00000 4.60442 420. RY*( 1) H 20 0.00072 0.82853 421. RY*( 2) H 20 0.00022 1.68447 422. RY*( 3) H 20 0.00014 3.81572 423. RY*( 4) H 20 0.00010 2.86159 424. RY*( 5) H 20 0.00007 2.96526 425. RY*( 6) H 20 0.00002 3.77490 426. RY*( 7) H 20 0.00000 4.04099 427. RY*( 8) H 20 0.00001 1.85050 428. RY*( 9) H 20 0.00000 3.73944 429. RY*( 10) H 20 0.00000 3.81683 430. RY*( 11) H 20 0.00000 4.10596 431. RY*( 12) H 20 0.00000 3.95162 432. RY*( 13) H 20 0.00001 3.70425 433. BD*( 1) C 1 - C 2 0.05739 0.41229 434. BD*( 1) C 1 - H 18 0.00459 0.43000 435. BD*( 1) C 1 - H 19 0.00451 0.43347 436. BD*( 1) C 1 - H 20 0.00320 0.44801 437. BD*( 1) C 2 - O 3 0.11074 0.41966 440(g),435(v),436(v),434(v) 67(g),69(g),433(g) 438. BD*( 1) C 2 - O 17 0.02036 0.70367 439. BD*( 2) C 2 - O 17 0.18812 0.05901 442(r),434(v),435(v),68(g) 440. BD*( 1) O 3 - C 4 0.03935 0.39245 441. BD*( 1) C 4 - C 5 0.02428 0.61336 442. BD*( 2) C 4 - C 5 0.38331 0.05982 447(v),452(v),439(r),143(g) 437(v) 443. BD*( 1) C 4 - C 9 0.02850 0.61117 444. BD*( 1) C 5 - C 6 0.01005 0.61210 445. BD*( 1) C 5 - H 16 0.01258 0.48950 446. BD*( 1) C 6 - C 7 0.02361 0.59921 447. BD*( 2) C 6 - C 7 0.39555 0.05860 442(v),452(v),168(g),292(v) 439(r) 448. BD*( 1) C 6 - H 15 0.01366 0.48410 449. BD*( 1) C 7 - C 8 0.02366 0.59798 450. BD*( 1) C 7 - N 12 0.01764 0.47583 451. BD*( 1) C 8 - C 9 0.01071 0.61498 452. BD*( 2) C 8 - C 9 0.34627 0.06414 442(v),447(v),218(g),244(g) 453. BD*( 1) C 8 - H 11 0.01391 0.48554 454. BD*( 1) C 9 - H 10 0.01242 0.50147 455. BD*( 1) N 12 - H 13 0.00732 0.48600 456. BD*( 1) N 12 - H 14 0.00731 0.48622 ------------------------------- Total Lewis 78.09801 ( 97.6225%) Valence non-Lewis 1.75903 ( 2.1988%) Rydberg non-Lewis 0.14296 ( 0.1787%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-14\SP\RM062X\CC-pVTZ\C8H9N1O2\ZDANOVSKAIA\27-May-20 16\0\\#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\6. 4-aminophenyl acetate NBO (C8H9O2N)\\0,1\C\C,1,1.500541\O,2,1.356 727,1,109.96893\C,3,1.3929893,2,119.65811,1,177.89587,0\C,4,1.3820922, 3,117.09383,2,-130.08115,0\C,5,1.3844658,4,119.99973,3,-176.26726,0\C, 6,1.3941584,5,120.56393,4,-0.1492584,0\C,7,1.3955133,6,118.50218,5,0.0 972834,0\C,4,1.384488,5,120.41899,6,-0.0371402,0\H,9,1.0795188,4,120.1 4112,5,179.62318,0\H,8,1.0827269,9,119.55635,4,179.29655,0\N,7,1.39542 83,8,120.64259,9,177.31224,0\H,12,1.0072944,7,114.56101,8,156.62955,0\ H,12,1.0073792,7,114.52423,8,25.92425,0\H,6,1.0825371,7,119.61771,8,17 9.75344,0\H,5,1.0813202,4,119.12482,9,179.44446,0\O,2,1.194903,3,124.2 2729,4,-1.7614634,0\H,1,1.0893675,2,109.18974,3,-64.946567,0\H,1,1.088 3672,2,109.89492,3,52.854496,0\H,1,1.0844233,2,109.33786,3,174.56752,0 \\Version=EM64L-G09RevD.01\State=1-A\HF=-515.4634002\RMSD=7.724e-09\Di pole=0.9970391,-0.2402855,0.0945215\Quadrupole=-6.2978467,-1.8706532,8 .1685,3.1292469,5.1230384,-2.9581286\PG=C01 [X(C8H9N1O2)]\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 29 minutes 14.6 seconds. File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 15:12:26 2016.