Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556670/Gau-11592.inp" -scrdir="/scratch/webmo-13362/556670/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11593. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solven t=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------------------------------------- C9H9O2(+1) O-protonated atropic acid anti B3LYP/6-311+G(2d,p) ------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 C 8 B11 5 A10 6 D9 0 O 12 B12 8 A11 5 D10 0 H 13 B13 12 A12 8 D11 0 O 12 B14 8 A13 5 D12 0 H 15 B15 12 A14 8 D13 0 H 4 B16 5 A15 6 D14 0 H 3 B17 4 A16 5 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.39242 B2 1.39083 B3 1.39145 B4 1.40071 B5 1.38918 B6 1.08299 B7 1.48964 B8 1.34214 B9 1.08147 B10 1.0819 B11 1.45445 B12 1.28553 B13 0.97601 B14 1.28754 B15 0.97992 B16 1.08406 B17 1.08272 B18 1.08297 B19 1.08284 A1 119.97023 A2 120.13457 A3 120.12276 A4 120.19373 A5 120.14885 A6 119.78 A7 124.19877 A8 121.85424 A9 120.42663 A10 117.64344 A11 120.33064 A12 112.42523 A13 122.80741 A14 111.70304 A15 120.37044 A16 119.59648 A17 120.02665 A18 120.15538 D1 0.03851 D2 0.11166 D3 -0.25887 D4 -179.14601 D5 179.05703 D6 -58.36509 D7 177.32836 D8 -2.19191 D9 118.46719 D10 175.24806 D11 178.31542 D12 -5.29251 D13 0.39939 D14 177.90829 D15 179.45922 D16 179.7832 D17 -179.88709 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 1.392418 3 6 0 1.204852 0.000000 2.087205 4 6 0 2.411156 0.000809 1.393684 5 6 0 2.416719 0.003987 -0.007010 6 6 0 1.200694 0.005425 -0.698651 7 1 0 1.199835 0.019379 -1.781555 8 6 0 3.698991 -0.011438 -0.765008 9 6 0 4.045896 -0.967073 -1.641222 10 1 0 4.968825 -0.918675 -2.202862 11 1 0 3.396398 -1.815165 -1.812661 12 6 0 4.599772 1.117053 -0.590328 13 8 0 5.758467 1.115037 -1.147116 14 1 0 6.255258 1.937515 -0.975889 15 8 0 4.289930 2.155972 0.104223 16 1 0 3.393058 2.078750 0.491386 17 1 0 3.343656 -0.034480 1.945404 18 1 0 1.210470 -0.011349 3.169847 19 1 0 -0.937627 -0.000688 1.934339 20 1 0 -0.936294 0.001845 -0.543961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392418 0.000000 3 C 2.409998 1.390826 0.000000 4 C 2.784965 2.411156 1.391453 0.000000 5 C 2.416732 2.792659 2.419581 1.400708 0.000000 6 C 1.389175 2.411279 2.785865 2.417252 1.398960 7 H 2.148003 3.393240 3.868811 3.398497 2.151756 8 C 3.777288 4.282190 3.788928 2.513686 1.489638 9 C 4.471925 5.148541 4.786222 3.580478 2.503563 10 H 5.512330 6.201549 5.780668 4.508022 3.490890 11 H 4.256299 5.010277 4.827696 3.814330 2.743987 12 C 4.770136 5.131957 4.465699 3.157902 2.518907 13 O 5.976548 6.391594 5.695572 4.347604 3.701561 14 H 6.620768 6.963555 6.216358 4.913535 4.405864 15 O 4.802351 4.971032 4.254191 3.136436 2.855229 16 H 4.009427 4.079939 3.414101 2.469030 2.346545 17 H 3.868568 3.389250 2.143776 1.084065 2.161622 18 H 3.393125 2.150493 1.082716 2.143956 3.398189 19 H 2.149607 1.082970 2.147926 3.392146 3.875628 20 H 1.082840 2.150863 3.392277 3.867801 3.395735 6 7 8 9 10 6 C 0.000000 7 H 1.082993 0.000000 8 C 2.499236 2.698166 0.000000 9 C 3.151090 3.015435 1.342137 0.000000 10 H 4.161180 3.906755 2.122022 1.081471 0.000000 11 H 3.062137 2.862064 2.107741 1.081896 1.851615 12 C 3.577874 3.766096 1.454445 2.398903 2.623100 13 O 4.712288 4.731184 2.378317 2.740843 2.423658 14 H 5.418344 5.466777 3.221395 3.709525 3.364252 15 O 3.848746 4.203555 2.408825 3.586020 3.903459 16 H 3.243660 3.770610 2.457846 3.775083 4.327420 17 H 3.403661 4.299894 2.733702 3.771837 4.542145 18 H 3.868547 4.951508 4.655729 5.665636 6.619249 19 H 3.391915 4.286841 5.365148 6.209189 7.269477 20 H 2.142582 2.468803 4.640571 5.192783 6.202397 11 12 13 14 15 11 H 0.000000 12 C 3.397074 0.000000 13 O 3.822095 1.285531 0.000000 14 H 4.791229 1.887445 0.976007 0.000000 15 O 4.499197 1.287539 2.192258 2.253193 0.000000 16 H 4.524513 1.884443 3.034566 3.219477 0.979917 17 H 4.158927 3.055125 4.088567 4.571668 3.013879 18 H 5.732139 5.186479 6.370964 6.814329 4.855760 19 H 6.009668 6.187574 7.455057 7.997728 5.943724 20 H 4.866553 5.647465 6.813429 7.460013 5.689800 16 17 18 19 20 16 H 0.000000 17 H 2.565609 0.000000 18 H 4.038112 2.459731 0.000000 19 H 5.016075 4.281430 2.478087 0.000000 20 H 4.912104 4.951386 4.289655 2.478301 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] 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 2.583075 0.797705 -0.746705 2 6 0 3.122637 -0.295342 -0.073691 3 6 0 2.304594 -1.100817 0.711429 4 6 0 0.947119 -0.817254 0.825422 5 6 0 0.398731 0.279243 0.147965 6 6 0 1.227805 1.083826 -0.640940 7 1 0 0.806326 1.925987 -1.175725 8 6 0 -1.049225 0.606450 0.271981 9 6 0 -1.521764 1.774312 0.734730 10 1 0 -2.581380 1.987881 0.769101 11 1 0 -0.842298 2.541553 1.081381 12 6 0 -2.007024 -0.380395 -0.201484 13 8 0 -3.268020 -0.192251 -0.036919 14 1 0 -3.804938 -0.911489 -0.420331 15 8 0 -1.654017 -1.462013 -0.804182 16 1 0 -0.680094 -1.527505 -0.890338 17 1 0 0.326060 -1.431143 1.467779 18 1 0 2.721186 -1.945313 1.245799 19 1 0 4.178887 -0.517963 -0.160862 20 1 0 3.216865 1.425742 -1.360238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4687185 0.7134892 0.6279360 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.9994089674 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.583075 0.797705 -0.746705 2 C 2 1.9255 1.100 3.122637 -0.295342 -0.073691 3 C 3 1.9255 1.100 2.304594 -1.100817 0.711429 4 C 4 1.9255 1.100 0.947119 -0.817254 0.825422 5 C 5 1.9255 1.100 0.398731 0.279243 0.147965 6 C 6 1.9255 1.100 1.227805 1.083826 -0.640940 7 H 7 1.4430 1.100 0.806326 1.925987 -1.175725 8 C 8 1.9255 1.100 -1.049225 0.606450 0.271981 9 C 9 1.9255 1.100 -1.521764 1.774312 0.734730 10 H 10 1.4430 1.100 -2.581380 1.987881 0.769101 11 H 11 1.4430 1.100 -0.842298 2.541553 1.081381 12 C 12 1.9255 1.100 -2.007024 -0.380395 -0.201484 13 O 13 1.7500 1.100 -3.268020 -0.192251 -0.036919 14 H 14 1.4430 1.100 -3.804938 -0.911489 -0.420331 15 O 15 1.7500 1.100 -1.654017 -1.462013 -0.804182 16 H 16 1.4430 1.100 -0.680094 -1.527505 -0.890338 17 H 17 1.4430 1.100 0.326060 -1.431143 1.467779 18 H 18 1.4430 1.100 2.721186 -1.945313 1.245799 19 H 19 1.4430 1.100 4.178887 -0.517963 -0.160862 20 H 20 1.4430 1.100 3.216865 1.425742 -1.360238 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.90D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7960923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1624 508. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1625 1044. Error on total polarization charges = 0.01090 SCF Done: E(RB3LYP) = -498.784554874 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0041 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.26059 -19.25650 -10.41092 -10.25032 -10.23972 Alpha occ. eigenvalues -- -10.21976 -10.20238 -10.19989 -10.19532 -10.19466 Alpha occ. eigenvalues -- -10.19409 -1.22665 -1.14490 -0.90222 -0.86216 Alpha occ. eigenvalues -- -0.77671 -0.77403 -0.74881 -0.69385 -0.67532 Alpha occ. eigenvalues -- -0.63361 -0.62087 -0.56528 -0.54873 -0.53682 Alpha occ. eigenvalues -- -0.50353 -0.48634 -0.48357 -0.47299 -0.45727 Alpha occ. eigenvalues -- -0.44614 -0.43172 -0.42838 -0.39877 -0.37495 Alpha occ. eigenvalues -- -0.37308 -0.34120 -0.28253 -0.28082 Alpha virt. eigenvalues -- -0.13249 -0.04982 -0.04002 -0.01574 0.00397 Alpha virt. eigenvalues -- 0.01024 0.01789 0.02244 0.02629 0.03789 Alpha virt. eigenvalues -- 0.04146 0.04781 0.05716 0.06335 0.07073 Alpha virt. eigenvalues -- 0.07703 0.08710 0.09209 0.10080 0.10358 Alpha virt. eigenvalues -- 0.11039 0.11602 0.11939 0.12087 0.12867 Alpha virt. eigenvalues -- 0.13215 0.14020 0.14860 0.15421 0.15865 Alpha virt. eigenvalues -- 0.16317 0.16775 0.17141 0.18088 0.18402 Alpha virt. eigenvalues -- 0.19046 0.19393 0.20016 0.20133 0.20519 Alpha virt. eigenvalues -- 0.20666 0.21630 0.22110 0.22589 0.23011 Alpha virt. eigenvalues -- 0.23293 0.23582 0.24334 0.24546 0.25388 Alpha virt. eigenvalues -- 0.26086 0.26726 0.26973 0.28255 0.29082 Alpha virt. eigenvalues -- 0.29823 0.30253 0.30350 0.31649 0.31971 Alpha virt. eigenvalues -- 0.32715 0.33047 0.33800 0.36448 0.37162 Alpha virt. eigenvalues -- 0.39582 0.42470 0.43774 0.47501 0.47729 Alpha virt. eigenvalues -- 0.48363 0.49520 0.49779 0.50505 0.51505 Alpha virt. eigenvalues -- 0.51877 0.52351 0.52749 0.52829 0.53610 Alpha virt. eigenvalues -- 0.54680 0.55026 0.55891 0.57747 0.59656 Alpha virt. eigenvalues -- 0.60653 0.61578 0.61849 0.62198 0.62799 Alpha virt. eigenvalues -- 0.63505 0.63724 0.64521 0.64879 0.66031 Alpha virt. eigenvalues -- 0.67449 0.68062 0.68568 0.70009 0.71406 Alpha virt. eigenvalues -- 0.72502 0.73237 0.74704 0.75754 0.76380 Alpha virt. eigenvalues -- 0.76782 0.78396 0.79592 0.79944 0.80966 Alpha virt. eigenvalues -- 0.81235 0.81427 0.83093 0.83667 0.84598 Alpha virt. eigenvalues -- 0.85723 0.86515 0.88975 0.90043 0.91968 Alpha virt. eigenvalues -- 0.92721 0.96084 0.97713 0.99331 1.00347 Alpha virt. eigenvalues -- 1.02291 1.03124 1.04202 1.06917 1.08396 Alpha virt. eigenvalues -- 1.09512 1.12424 1.14141 1.15185 1.16024 Alpha virt. eigenvalues -- 1.18196 1.19426 1.20014 1.20882 1.23829 Alpha virt. eigenvalues -- 1.25807 1.27705 1.29414 1.30674 1.31770 Alpha virt. eigenvalues -- 1.32037 1.33303 1.34187 1.35168 1.36590 Alpha virt. eigenvalues -- 1.39322 1.41946 1.42918 1.45544 1.46155 Alpha virt. eigenvalues -- 1.47158 1.48640 1.51796 1.53865 1.54635 Alpha virt. eigenvalues -- 1.55478 1.59140 1.60316 1.62964 1.64542 Alpha virt. eigenvalues -- 1.65725 1.68117 1.69951 1.71032 1.73186 Alpha virt. eigenvalues -- 1.75112 1.76892 1.79359 1.80497 1.89125 Alpha virt. eigenvalues -- 1.89813 1.93255 1.94494 1.95142 1.98918 Alpha virt. eigenvalues -- 2.02252 2.07294 2.09328 2.12883 2.17367 Alpha virt. eigenvalues -- 2.19616 2.20904 2.22485 2.23601 2.32196 Alpha virt. eigenvalues -- 2.33206 2.35766 2.40111 2.42355 2.46544 Alpha virt. eigenvalues -- 2.48883 2.55469 2.57339 2.59398 2.63063 Alpha virt. eigenvalues -- 2.64712 2.66275 2.68151 2.72432 2.73669 Alpha virt. eigenvalues -- 2.75531 2.76256 2.77961 2.79698 2.81712 Alpha virt. eigenvalues -- 2.82710 2.82935 2.83269 2.86348 2.88010 Alpha virt. eigenvalues -- 2.89155 2.93486 2.96230 2.98748 3.02393 Alpha virt. eigenvalues -- 3.06230 3.06513 3.09139 3.09961 3.14210 Alpha virt. eigenvalues -- 3.16698 3.17356 3.20631 3.20768 3.21466 Alpha virt. eigenvalues -- 3.23901 3.25603 3.27817 3.28379 3.29748 Alpha virt. eigenvalues -- 3.30760 3.32655 3.34665 3.36334 3.38875 Alpha virt. eigenvalues -- 3.39396 3.41276 3.43570 3.45529 3.47118 Alpha virt. eigenvalues -- 3.50146 3.51591 3.52338 3.53619 3.56883 Alpha virt. eigenvalues -- 3.57601 3.58526 3.60462 3.61429 3.62612 Alpha virt. eigenvalues -- 3.63995 3.65648 3.67480 3.70185 3.73211 Alpha virt. eigenvalues -- 3.74100 3.74374 3.75520 3.80333 3.82903 Alpha virt. eigenvalues -- 3.84280 3.86927 3.87922 3.90720 3.93001 Alpha virt. eigenvalues -- 3.94822 3.97554 3.99120 4.03216 4.10153 Alpha virt. eigenvalues -- 4.13781 4.15762 4.26596 4.51584 4.55834 Alpha virt. eigenvalues -- 4.64204 4.77569 4.80290 4.91037 4.93983 Alpha virt. eigenvalues -- 4.96012 5.27500 5.40671 5.43761 5.83167 Alpha virt. eigenvalues -- 6.11131 6.69823 6.73558 6.91377 6.94118 Alpha virt. eigenvalues -- 6.94902 6.96552 7.10366 7.19362 7.25316 Alpha virt. eigenvalues -- 7.37050 23.67021 23.83119 23.92585 23.98332 Alpha virt. eigenvalues -- 24.01480 24.05736 24.08271 24.10521 24.23115 Alpha virt. eigenvalues -- 49.83413 49.93529 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.26059 -19.25650 -10.41092 -10.25032 -10.23972 1 1 C 1S -0.00000 0.00000 -0.00000 -0.00004 -0.00002 2 2S 0.00001 -0.00001 0.00001 0.00001 0.00000 3 2PX -0.00000 0.00000 -0.00002 -0.00008 -0.00000 4 2PY 0.00001 -0.00001 0.00001 -0.00008 0.00000 5 2PZ 0.00000 0.00001 0.00002 0.00008 -0.00002 6 3S -0.00012 0.00008 -0.00023 -0.00020 -0.00030 7 3PX 0.00004 -0.00005 0.00021 0.00042 0.00010 8 3PY -0.00003 0.00006 -0.00001 0.00040 -0.00004 9 3PZ -0.00002 -0.00003 -0.00011 -0.00038 0.00006 10 4S 0.00103 0.00080 -0.00191 0.00793 -0.00062 11 4PX -0.00073 0.00007 0.00070 -0.00230 -0.00059 12 4PY -0.00001 -0.00030 0.00006 -0.00157 -0.00036 13 4PZ 0.00032 0.00002 -0.00042 0.00173 0.00088 14 5S -0.00386 0.02410 0.00997 0.01043 -0.01279 15 5PX 0.00433 -0.00084 -0.00940 0.00022 0.00847 16 5PY -0.00245 -0.00333 0.00553 -0.00466 -0.00683 17 5PZ 0.00156 0.00306 -0.00268 0.00285 0.00348 18 6D 0 0.00001 0.00000 0.00000 0.00006 -0.00001 19 6D+1 0.00001 -0.00000 0.00000 0.00004 0.00002 20 6D-1 0.00001 0.00000 0.00001 0.00000 0.00001 21 6D+2 -0.00001 -0.00000 -0.00002 -0.00010 -0.00002 22 6D-2 0.00001 -0.00000 -0.00001 0.00002 -0.00001 23 7D 0 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0.04879 15 5PX -0.00119 16 5PY -0.00326 17 5PZ 0.02242 18 6D 0 0.00164 19 6D+1 0.00282 20 6D-1 0.00249 21 6D+2 0.00434 22 6D-2 0.00400 23 7D 0 0.00885 24 7D+1 0.01896 25 7D-1 0.00791 26 7D+2 0.01498 27 7D-2 0.02026 28 2 C 1S 1.10328 29 2S 0.88519 30 2PX 0.23770 31 2PY 0.21833 32 2PZ 0.19565 33 3S 0.78170 34 3PX 0.51377 35 3PY 0.49060 36 3PZ 0.45531 37 4S 0.38120 38 4PX 0.22083 39 4PY 0.21511 40 4PZ 0.26839 41 5S 0.01983 42 5PX 0.02493 43 5PY -0.02159 44 5PZ 0.02825 45 6D 0 0.00198 46 6D+1 0.00259 47 6D-1 0.00294 48 6D+2 0.00387 49 6D-2 0.00393 50 7D 0 0.01922 51 7D+1 0.00796 52 7D-1 0.01205 53 7D+2 0.02022 54 7D-2 0.01183 55 3 C 1S 1.10327 56 2S 0.88517 57 2PX 0.24028 58 2PY 0.21581 59 2PZ 0.19651 60 3S 0.78006 61 3PX 0.52386 62 3PY 0.48301 63 3PZ 0.45550 64 4S 0.38158 65 4PX 0.16362 66 4PY 0.25925 67 4PZ 0.28095 68 5S 0.04017 69 5PX -0.02150 70 5PY 0.00044 71 5PZ 0.03574 72 6D 0 0.00175 73 6D+1 0.00305 74 6D-1 0.00233 75 6D+2 0.00413 76 6D-2 0.00407 77 7D 0 0.01113 78 7D+1 0.01896 79 7D-1 0.00637 80 7D+2 0.01558 81 7D-2 0.01898 82 4 C 1S 1.10328 83 2S 0.88506 84 2PX 0.24113 85 2PY 0.21529 86 2PZ 0.19630 87 3S 0.77674 88 3PX 0.52357 89 3PY 0.48793 90 3PZ 0.45127 91 4S 0.42092 92 4PX 0.19273 93 4PY 0.26879 94 4PZ 0.30778 95 5S 0.37182 96 5PX 0.02946 97 5PY 0.09844 98 5PZ -0.02140 99 6D 0 0.00164 100 6D+1 0.00302 101 6D-1 0.00238 102 6D+2 0.00410 103 6D-2 0.00397 104 7D 0 0.00956 105 7D+1 0.02249 106 7D-1 0.00793 107 7D+2 0.01494 108 7D-2 0.02474 109 5 C 1S 1.10328 110 2S 0.88491 111 2PX 0.21826 112 2PY 0.22455 113 2PZ 0.20777 114 3S 0.76902 115 3PX 0.51564 116 3PY 0.50559 117 3PZ 0.48394 118 4S 0.36548 119 4PX 0.09051 120 4PY 0.26850 121 4PZ 0.22117 122 5S -0.60509 123 5PX -0.04721 124 5PY -0.06570 125 5PZ -0.36141 126 6D 0 0.00227 127 6D+1 0.00305 128 6D-1 0.00295 129 6D+2 0.00460 130 6D-2 0.00417 131 7D 0 0.02916 132 7D+1 0.03076 133 7D-1 0.01551 134 7D+2 0.03799 135 7D-2 0.02938 136 6 C 1S 1.10329 137 2S 0.88504 138 2PX 0.24232 139 2PY 0.21365 140 2PZ 0.19574 141 3S 0.78120 142 3PX 0.52856 143 3PY 0.48045 144 3PZ 0.45365 145 4S 0.40854 146 4PX 0.16755 147 4PY 0.28684 148 4PZ 0.28432 149 5S 0.30515 150 5PX 0.12745 151 5PY 0.01937 152 5PZ -0.02535 153 6D 0 0.00175 154 6D+1 0.00318 155 6D-1 0.00217 156 6D+2 0.00385 157 6D-2 0.00426 158 7D 0 0.01130 159 7D+1 0.02343 160 7D-1 0.00653 161 7D+2 0.01605 162 7D-2 0.02130 163 7 H 1S 0.27883 164 2S 0.51167 165 3S 0.05443 166 4PX 0.00574 167 4PY 0.01342 168 4PZ 0.00863 169 8 C 1S 1.10324 170 2S 0.88498 171 2PX 0.22447 172 2PY 0.23288 173 2PZ 0.19745 174 3S 0.76886 175 3PX 0.52158 176 3PY 0.51047 177 3PZ 0.46982 178 4S 0.33236 179 4PX 0.12233 180 4PY 0.20121 181 4PZ 0.29001 182 5S -0.44733 183 5PX 0.17120 184 5PY -0.02408 185 5PZ 0.04115 186 6D 0 0.00138 187 6D+1 0.00264 188 6D-1 0.00204 189 6D+2 0.00418 190 6D-2 0.00674 191 7D 0 0.00781 192 7D+1 0.03096 193 7D-1 0.01240 194 7D+2 0.02132 195 7D-2 0.03686 196 9 C 1S 1.10344 197 2S 0.88494 198 2PX 0.24848 199 2PY 0.23711 200 2PZ 0.15488 201 3S 0.79775 202 3PX 0.52288 203 3PY 0.50495 204 3PZ 0.36174 205 4S 0.46125 206 4PX 0.26397 207 4PY 0.21981 208 4PZ 0.27756 209 5S 0.13168 210 5PX 0.01543 211 5PY 0.00815 212 5PZ 0.01371 213 6D 0 0.00154 214 6D+1 0.00082 215 6D-1 0.00229 216 6D+2 0.00392 217 6D-2 0.00383 218 7D 0 0.00561 219 7D+1 0.00327 220 7D-1 0.00843 221 7D+2 0.00861 222 7D-2 0.01191 223 10 H 1S 0.27541 224 2S 0.49316 225 3S 0.03083 226 4PX 0.01856 227 4PY 0.00463 228 4PZ 0.00454 229 11 H 1S 0.27540 230 2S 0.49451 231 3S 0.03051 232 4PX 0.00940 233 4PY 0.01171 234 4PZ 0.00579 235 12 C 1S 1.10377 236 2S 0.88464 237 2PX 0.23193 238 2PY 0.21441 239 2PZ 0.16214 240 3S 0.80336 241 3PX 0.48069 242 3PY 0.46553 243 3PZ 0.38211 244 4S 0.17370 245 4PX -0.04663 246 4PY 0.00604 247 4PZ 0.13927 248 5S 0.22931 249 5PX 0.00270 250 5PY 0.04084 251 5PZ 0.04345 252 6D 0 0.00546 253 6D+1 0.00767 254 6D-1 0.00628 255 6D+2 0.01316 256 6D-2 0.01113 257 7D 0 0.02986 258 7D+1 0.06077 259 7D-1 0.02774 260 7D+2 0.06732 261 7D-2 0.09037 262 13 O 1S 1.08385 263 2S 0.90903 264 2PX 0.28503 265 2PY 0.34632 266 2PZ 0.35349 267 3S 1.00130 268 3PX 0.62906 269 3PY 0.71880 270 3PZ 0.73051 271 4S 0.83941 272 4PX 0.34256 273 4PY 0.49261 274 4PZ 0.54791 275 5S -0.01618 276 5PX -0.00664 277 5PY 0.00944 278 5PZ 0.00326 279 6D 0 0.00038 280 6D+1 0.00048 281 6D-1 0.00040 282 6D+2 0.00100 283 6D-2 0.00075 284 7D 0 0.00285 285 7D+1 0.00763 286 7D-1 0.00314 287 7D+2 0.00661 288 7D-2 0.00801 289 14 H 1S 0.25037 290 2S 0.31692 291 3S 0.00192 292 4PX 0.01901 293 4PY 0.02312 294 4PZ 0.01680 295 15 O 1S 1.08386 296 2S 0.90902 297 2PX 0.31724 298 2PY 0.32455 299 2PZ 0.34198 300 3S 1.00264 301 3PX 0.67221 302 3PY 0.68815 303 3PZ 0.71226 304 4S 0.83612 305 4PX 0.41139 306 4PY 0.44086 307 4PZ 0.53112 308 5S -0.01945 309 5PX 0.03844 310 5PY -0.00471 311 5PZ -0.00110 312 6D 0 0.00044 313 6D+1 0.00011 314 6D-1 0.00083 315 6D+2 0.00131 316 6D-2 0.00030 317 7D 0 0.00563 318 7D+1 0.00107 319 7D-1 0.00713 320 7D+2 0.01037 321 7D-2 0.00303 322 16 H 1S 0.24777 323 2S 0.33047 324 3S -0.01434 325 4PX 0.03459 326 4PY 0.01211 327 4PZ 0.01418 328 17 H 1S 0.27865 329 2S 0.50501 330 3S 0.04909 331 4PX 0.00827 332 4PY 0.00920 333 4PZ 0.01005 334 18 H 1S 0.27930 335 2S 0.51436 336 3S 0.05850 337 4PX 0.00564 338 4PY 0.01338 339 4PZ 0.00862 340 19 H 1S 0.27942 341 2S 0.51445 342 3S 0.06060 343 4PX 0.01772 344 4PY 0.00483 345 4PZ 0.00498 346 20 H 1S 0.27936 347 2S 0.51476 348 3S 0.05927 349 4PX 0.00857 350 4PY 0.00930 351 4PZ 0.00977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.366092 -0.181785 0.745495 -1.223608 1.321000 -0.777187 2 C -0.181785 5.768277 -0.118391 0.721136 -1.490024 0.925151 3 C 0.745495 -0.118391 6.677569 -0.170231 0.304794 -1.635647 4 C -1.223608 0.721136 -0.170231 10.063613 -3.013088 -1.532141 5 C 1.321000 -1.490024 0.304794 -3.013088 13.917283 -2.333818 6 C -0.777187 0.925151 -1.635647 -1.532141 -2.333818 11.241752 7 H -0.071353 0.029433 -0.014777 0.018769 -0.119884 0.474297 8 C -0.485373 0.111472 0.057971 1.311792 -3.103475 0.081804 9 C 0.064625 -0.019415 0.050893 0.054590 -0.429326 -0.141896 10 H 0.000434 -0.000271 0.000869 -0.005727 0.033396 0.001437 11 H -0.000828 0.001368 -0.003477 -0.008988 0.021200 0.019295 12 C -0.039929 0.029328 -0.084412 0.011071 -0.212116 0.322288 13 O -0.003354 0.000172 -0.005551 -0.042623 0.065090 0.012295 14 H -0.000316 0.000072 0.000600 0.010030 -0.023461 -0.004121 15 O -0.004506 0.005441 -0.029245 0.037386 0.003711 -0.025022 16 H 0.007441 -0.000291 0.011000 0.030368 0.022189 -0.037040 17 H -0.009214 0.020027 -0.092235 0.453806 -0.070915 0.032159 18 H 0.024040 -0.070760 0.458064 -0.077519 0.020376 -0.007885 19 H -0.069374 0.449004 -0.071306 0.017372 -0.000190 0.020409 20 H 0.467120 -0.074899 0.028112 -0.012110 0.026311 -0.084550 7 8 9 10 11 12 1 C -0.071353 -0.485373 0.064625 0.000434 -0.000828 -0.039929 2 C 0.029433 0.111472 -0.019415 -0.000271 0.001368 0.029328 3 C -0.014777 0.057971 0.050893 0.000869 -0.003477 -0.084412 4 C 0.018769 1.311792 0.054590 -0.005727 -0.008988 0.011071 5 C -0.119884 -3.103475 -0.429326 0.033396 0.021200 -0.212116 6 C 0.474297 0.081804 -0.141896 0.001437 0.019295 0.322288 7 H 0.528160 0.040714 -0.007713 -0.000131 0.000653 0.000247 8 C 0.040714 7.517902 0.246415 -0.072461 -0.028372 0.045620 9 C -0.007713 0.246415 5.973785 0.413850 0.344182 -0.256559 10 H -0.000131 -0.072461 0.413850 0.478806 -0.023661 -0.005582 11 H 0.000653 -0.028372 0.344182 -0.023661 0.478931 0.027399 12 C 0.000247 0.045620 -0.256559 -0.005582 0.027399 5.110745 13 O -0.000170 0.021695 -0.084486 0.006705 -0.000416 0.351033 14 H -0.000000 -0.017342 0.015403 0.000100 -0.000013 0.009380 15 O 0.000298 -0.027242 0.018886 -0.000497 -0.000129 0.362922 16 H -0.000067 0.003716 0.017952 -0.000068 -0.000057 -0.029305 17 H -0.000275 0.025056 -0.001728 -0.000056 0.000189 -0.004961 18 H 0.000074 0.000186 -0.000745 -0.000001 0.000003 0.000267 19 H -0.000316 -0.000712 0.000083 0.000000 -0.000001 -0.000254 20 H -0.005238 -0.002438 -0.000866 -0.000001 0.000032 -0.000154 13 14 15 16 17 18 1 C -0.003354 -0.000316 -0.004506 0.007441 -0.009214 0.024040 2 C 0.000172 0.000072 0.005441 -0.000291 0.020027 -0.070760 3 C -0.005551 0.000600 -0.029245 0.011000 -0.092235 0.458064 4 C -0.042623 0.010030 0.037386 0.030368 0.453806 -0.077519 5 C 0.065090 -0.023461 0.003711 0.022189 -0.070915 0.020376 6 C 0.012295 -0.004121 -0.025022 -0.037040 0.032159 -0.007885 7 H -0.000170 -0.000000 0.000298 -0.000067 -0.000275 0.000074 8 C 0.021695 -0.017342 -0.027242 0.003716 0.025056 0.000186 9 C -0.084486 0.015403 0.018886 0.017952 -0.001728 -0.000745 10 H 0.006705 0.000100 -0.000497 -0.000068 -0.000056 -0.000001 11 H -0.000416 -0.000013 -0.000129 -0.000057 0.000189 0.000003 12 C 0.351033 0.009380 0.362922 -0.029305 -0.004961 0.000267 13 O 7.749142 0.291092 -0.064931 0.005505 -0.000180 -0.000003 14 H 0.291092 0.340298 0.005147 0.001246 0.000025 0.000000 15 O -0.064931 0.005147 7.743183 0.290079 -0.000825 0.000125 16 H 0.005505 0.001246 0.290079 0.303316 -0.001122 -0.000063 17 H -0.000180 0.000025 -0.000825 -0.001122 0.515579 -0.004803 18 H -0.000003 0.000000 0.000125 -0.000063 -0.004803 0.543776 19 H 0.000000 -0.000000 -0.000000 -0.000004 -0.000325 -0.005012 20 H -0.000001 0.000000 0.000027 -0.000011 0.000071 -0.000318 19 20 1 C -0.069374 0.467120 2 C 0.449004 -0.074899 3 C -0.071306 0.028112 4 C 0.017372 -0.012110 5 C -0.000190 0.026311 6 C 0.020409 -0.084550 7 H -0.000316 -0.005238 8 C -0.000712 -0.002438 9 C 0.000083 -0.000866 10 H 0.000000 -0.000001 11 H -0.000001 0.000032 12 C -0.000254 -0.000154 13 O 0.000000 -0.000001 14 H -0.000000 0.000000 15 O -0.000000 0.000027 16 H -0.000004 -0.000011 17 H -0.000325 0.000071 18 H -0.005012 -0.000318 19 H 0.547636 -0.005006 20 H -0.005006 0.544940 Mulliken charges: 1 1 C -0.129421 2 C -0.105044 3 C -0.110095 4 C -0.643901 5 C 1.060948 6 C -0.551583 7 H 0.127280 8 C 0.273072 9 C -0.257929 10 H 0.172858 11 H 0.172689 12 C 0.362972 13 O -0.301015 14 H 0.371858 15 O -0.314807 16 H 0.375216 17 H 0.139727 18 H 0.120200 19 H 0.117997 20 H 0.118980 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010441 2 C 0.012953 3 C 0.010104 4 C -0.504174 5 C 1.060948 6 C -0.424303 8 C 0.273072 9 C 0.087618 12 C 0.362972 13 O 0.070842 15 O 0.060409 Electronic spatial extent (au): = 1802.6062 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0553 Y= -0.8297 Z= -0.8091 Tot= 6.1652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0766 YY= -49.6414 ZZ= -60.0749 XY= 1.9833 XZ= 0.7099 YZ= 0.0396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.1877 YY= -3.3771 ZZ= -13.8106 XY= 1.9833 XZ= 0.7099 YZ= 0.0396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.4095 YYY= 2.4240 ZZZ= -5.0378 XYY= -19.0602 XXY= -24.2774 XXZ= -16.2356 XZZ= -12.1408 YZZ= -2.5605 YYZ= 3.3676 XYZ= -14.4363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1173.0456 YYYY= -413.3190 ZZZZ= -215.3660 XXXY= 83.3298 XXXZ= 30.7449 YYYX= -4.2151 YYYZ= 10.9073 ZZZX= 6.4106 ZZZY= 2.4361 XXYY= -300.3975 XXZZ= -307.3559 YYZZ= -93.4555 XXYZ= -3.5641 YYXZ= -4.5112 ZZXY= 5.2967 N-N= 5.739994089674D+02 E-N=-2.296909898622D+03 KE= 4.967398605758D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.260587 29.126163 2 O -19.256496 29.126361 3 O -10.410918 15.959612 4 O -10.250319 15.951100 5 O -10.239722 15.953205 6 O -10.219756 15.951822 7 O -10.202383 15.951827 8 O -10.199892 15.951746 9 O -10.195323 15.950715 10 O -10.194663 15.952051 11 O -10.194085 15.955124 12 O -1.226648 2.545867 13 O -1.144898 2.826406 14 O -0.902216 1.540718 15 O -0.862160 1.606064 16 O -0.776711 1.705817 17 O -0.774026 1.631559 18 O -0.748808 2.008165 19 O -0.693854 1.852244 20 O -0.675319 1.776756 21 O -0.633614 1.502151 22 O -0.620869 1.678582 23 O -0.565284 1.365781 24 O -0.548731 1.757184 25 O -0.536824 1.401318 26 O -0.503533 1.541400 27 O -0.486344 2.074893 28 O -0.483567 1.761216 29 O -0.472985 1.634156 30 O -0.457268 1.621172 31 O -0.446140 1.250614 32 O -0.431723 1.743538 33 O -0.428380 2.140803 34 O -0.398767 1.021737 35 O -0.374955 1.500563 36 O -0.373080 1.401149 37 O -0.341195 1.324532 38 O -0.282527 1.153760 39 O -0.280820 1.172060 40 V -0.132485 1.725855 41 V -0.049823 1.393800 42 V -0.040018 1.269650 43 V -0.015738 0.629343 44 V 0.003974 0.551162 45 V 0.010243 1.423012 46 V 0.017894 0.535244 47 V 0.022436 0.433020 48 V 0.026287 0.336573 49 V 0.037889 0.417739 50 V 0.041461 0.317975 51 V 0.047810 0.350040 52 V 0.057158 0.285671 53 V 0.063354 0.330925 54 V 0.070735 0.353599 55 V 0.077033 0.351973 56 V 0.087096 0.367894 57 V 0.092086 0.369137 58 V 0.100798 0.688489 59 V 0.103584 0.956265 60 V 0.110392 0.532192 61 V 0.116018 0.380307 62 V 0.119387 0.507623 63 V 0.120874 0.473336 64 V 0.128668 0.395991 65 V 0.132150 0.577609 66 V 0.140201 0.941675 67 V 0.148597 0.538451 68 V 0.154211 0.708148 69 V 0.158654 0.524240 70 V 0.163170 0.585701 71 V 0.167754 0.450475 72 V 0.171414 0.868703 73 V 0.180884 0.619084 74 V 0.184022 0.698339 75 V 0.190457 0.617707 76 V 0.193929 0.737678 77 V 0.200160 0.805854 78 V 0.201332 0.606710 79 V 0.205185 0.651077 80 V 0.206664 0.945962 81 V 0.216303 0.638054 82 V 0.221097 0.907697 83 V 0.225890 0.839505 84 V 0.230110 0.904570 85 V 0.232931 1.153884 86 V 0.235823 0.775237 87 V 0.243336 1.282898 88 V 0.245463 0.674261 89 V 0.253878 0.803232 90 V 0.260856 0.843450 91 V 0.267263 0.609258 92 V 0.269729 0.668315 93 V 0.282550 1.205399 94 V 0.290817 1.160598 95 V 0.298234 0.959425 96 V 0.302534 0.957595 97 V 0.303501 1.071625 98 V 0.316487 0.970279 99 V 0.319707 1.134972 100 V 0.327155 1.023926 101 V 0.330474 1.468368 102 V 0.338003 1.293697 103 V 0.364482 1.116895 104 V 0.371625 1.261407 105 V 0.395815 1.585727 106 V 0.424700 1.291724 107 V 0.437735 1.267299 108 V 0.475009 1.537394 109 V 0.477285 1.256699 110 V 0.483633 1.527011 111 V 0.495202 1.421819 112 V 0.497785 1.505018 113 V 0.505049 1.396490 114 V 0.515052 1.535987 115 V 0.518766 1.526516 116 V 0.523512 1.365292 117 V 0.527487 1.574519 118 V 0.528294 1.375265 119 V 0.536104 1.461086 120 V 0.546798 1.466645 121 V 0.550263 1.449774 122 V 0.558908 1.595180 123 V 0.577465 1.521785 124 V 0.596561 1.714496 125 V 0.606531 1.550500 126 V 0.615782 1.498457 127 V 0.618494 1.481772 128 V 0.621981 1.580464 129 V 0.627986 1.575034 130 V 0.635053 1.738469 131 V 0.637236 1.701354 132 V 0.645205 1.673953 133 V 0.648791 1.677528 134 V 0.660310 1.775518 135 V 0.674486 1.773154 136 V 0.680625 1.785317 137 V 0.685682 1.485578 138 V 0.700088 2.044812 139 V 0.714058 2.153103 140 V 0.725017 1.662207 141 V 0.732366 1.622984 142 V 0.747045 1.720565 143 V 0.757539 1.714387 144 V 0.763799 2.084287 145 V 0.767819 1.672996 146 V 0.783957 1.968209 147 V 0.795924 1.790300 148 V 0.799444 1.861653 149 V 0.809661 1.792797 150 V 0.812347 1.577058 151 V 0.814267 1.691473 152 V 0.830932 1.779110 153 V 0.836673 1.807393 154 V 0.845979 1.938141 155 V 0.857231 1.696378 156 V 0.865147 1.710495 157 V 0.889749 1.896961 158 V 0.900431 1.792939 159 V 0.919680 1.847299 160 V 0.927209 1.695217 161 V 0.960840 1.823158 162 V 0.977129 1.707950 163 V 0.993307 1.930768 164 V 1.003473 2.000780 165 V 1.022908 1.882103 166 V 1.031245 2.396285 167 V 1.042024 1.932025 168 V 1.069170 1.921958 169 V 1.083955 2.427090 170 V 1.095118 1.795997 171 V 1.124240 2.155917 172 V 1.141411 1.932392 173 V 1.151850 2.152829 174 V 1.160244 2.006776 175 V 1.181959 2.100121 176 V 1.194257 2.102149 177 V 1.200140 2.096698 178 V 1.208819 2.152769 179 V 1.238289 2.082730 180 V 1.258070 2.288778 181 V 1.277055 2.239984 182 V 1.294135 2.389333 183 V 1.306744 2.328133 184 V 1.317696 2.465233 185 V 1.320373 2.589369 186 V 1.333035 2.489170 187 V 1.341872 2.474161 188 V 1.351678 2.343215 189 V 1.365896 2.562906 190 V 1.393218 2.683129 191 V 1.419455 2.411540 192 V 1.429183 2.672308 193 V 1.455442 2.660739 194 V 1.461554 2.678331 195 V 1.471576 2.565860 196 V 1.486398 2.690898 197 V 1.517956 3.068469 198 V 1.538647 2.814047 199 V 1.546351 2.899179 200 V 1.554775 2.811317 201 V 1.591397 2.851549 202 V 1.603163 2.653398 203 V 1.629642 2.715984 204 V 1.645421 2.581099 205 V 1.657250 3.136120 206 V 1.681165 2.690651 207 V 1.699511 2.597438 208 V 1.710321 2.770495 209 V 1.731859 2.809984 210 V 1.751116 3.243115 211 V 1.768920 2.718545 212 V 1.793589 2.928253 213 V 1.804973 3.089243 214 V 1.891248 2.976396 215 V 1.898133 2.960707 216 V 1.932550 2.968381 217 V 1.944937 2.875473 218 V 1.951417 3.177107 219 V 1.989175 2.748753 220 V 2.022519 3.314249 221 V 2.072941 3.435588 222 V 2.093275 3.141924 223 V 2.128835 3.371077 224 V 2.173675 3.298822 225 V 2.196159 3.291885 226 V 2.209035 3.243933 227 V 2.224849 4.001675 228 V 2.236009 3.633335 229 V 2.321958 3.802093 230 V 2.332058 4.407480 231 V 2.357665 4.368609 232 V 2.401111 4.022423 233 V 2.423549 3.894760 234 V 2.465441 4.018261 235 V 2.488829 4.110336 236 V 2.554687 4.217156 237 V 2.573385 4.102727 238 V 2.593979 4.054097 239 V 2.630628 5.427856 240 V 2.647122 3.971345 241 V 2.662752 3.630752 242 V 2.681506 4.845811 243 V 2.724320 4.366719 244 V 2.736691 4.211487 245 V 2.755308 4.386027 246 V 2.762558 4.127551 247 V 2.779606 5.536939 248 V 2.796981 4.779963 249 V 2.817118 5.548364 250 V 2.827105 6.167670 251 V 2.829345 5.846135 252 V 2.832693 5.875506 253 V 2.863478 4.857305 254 V 2.880100 5.891822 255 V 2.891551 5.792518 256 V 2.934859 5.222431 257 V 2.962297 5.330152 258 V 2.987478 5.659559 259 V 3.023929 5.119616 260 V 3.062299 4.987575 261 V 3.065134 5.295639 262 V 3.091391 6.192236 263 V 3.099610 5.295332 264 V 3.142098 5.357841 265 V 3.166977 5.394234 266 V 3.173563 5.179295 267 V 3.206310 5.110788 268 V 3.207676 5.107739 269 V 3.214656 5.251015 270 V 3.239011 5.340401 271 V 3.256029 5.399488 272 V 3.278167 5.289769 273 V 3.283789 5.304276 274 V 3.297482 5.082533 275 V 3.307602 5.297040 276 V 3.326555 5.562585 277 V 3.346654 5.390453 278 V 3.363339 5.289064 279 V 3.388747 6.166460 280 V 3.393964 5.965953 281 V 3.412764 5.601494 282 V 3.435703 6.154848 283 V 3.455292 6.010193 284 V 3.471184 6.283141 285 V 3.501457 6.204943 286 V 3.515912 5.758549 287 V 3.523384 6.238230 288 V 3.536193 5.802524 289 V 3.568834 5.494624 290 V 3.576013 5.683650 291 V 3.585262 6.230847 292 V 3.604623 5.657971 293 V 3.614294 5.657367 294 V 3.626116 5.565469 295 V 3.639946 5.707406 296 V 3.656484 6.135623 297 V 3.674805 5.947306 298 V 3.701852 5.983731 299 V 3.732108 6.370644 300 V 3.740995 6.178915 301 V 3.743736 5.850555 302 V 3.755197 6.018221 303 V 3.803327 5.962501 304 V 3.829025 6.140549 305 V 3.842804 6.197025 306 V 3.869269 6.056245 307 V 3.879224 6.159577 308 V 3.907197 6.028564 309 V 3.930013 6.237357 310 V 3.948217 5.958777 311 V 3.975538 6.317511 312 V 3.991203 6.438645 313 V 4.032159 6.042183 314 V 4.101529 6.446988 315 V 4.137809 6.248979 316 V 4.157622 6.309483 317 V 4.265963 6.672460 318 V 4.515844 6.798030 319 V 4.558340 7.191756 320 V 4.642037 7.353591 321 V 4.775685 7.730809 322 V 4.802899 7.698396 323 V 4.910373 11.719453 324 V 4.939828 11.740597 325 V 4.960122 8.012372 326 V 5.274997 8.359392 327 V 5.406713 11.842387 328 V 5.437615 11.997305 329 V 5.831674 12.243897 330 V 6.111311 12.218950 331 V 6.698234 10.241705 332 V 6.735582 10.275684 333 V 6.913770 10.437075 334 V 6.941181 10.473228 335 V 6.949023 10.475903 336 V 6.965522 10.610243 337 V 7.103658 10.670890 338 V 7.193623 10.815481 339 V 7.253156 10.901167 340 V 7.370500 10.896212 341 V 23.670211 60.285399 342 V 23.831194 60.319125 343 V 23.925846 60.395529 344 V 23.983318 60.355664 345 V 24.014798 60.400929 346 V 24.057358 60.417639 347 V 24.082712 60.445059 348 V 24.105208 60.402539 349 V 24.231146 60.498668 350 V 49.834132 123.702536 351 V 49.935290 123.667771 Total kinetic energy from orbitals= 4.967398605758D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556670/Gau-11593.EIn" output file "/scratch/webmo-13362/556670/Gau-11593.EOu" message file "/scratch/webmo-13362/556670/Gau-11593.EMs" fchk file "/scratch/webmo-13362/556670/Gau-11593.EFC" mat. el file "/scratch/webmo-13362/556670/Gau-11593.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556670/Gau-11593.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 113 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 113 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 113 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 208 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 208 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 208 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 339 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 40 to matrix element file. Write BOND TYPES from file 0 offset 0 length 40 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 61776 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 61776 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 61776 length 61776 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 61776 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 123201 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 185328 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 351 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 123201 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 61776 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 61776 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 61776 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 61776 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C9H9O2(+1) O-protonated atropic acid anti B3LYP/6-311+G(2d,p) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19418 2 C 1 s Val( 2s) 0.96016 -0.10831 3 C 1 s Ryd( 3s) 0.00112 1.06922 4 C 1 s Ryd( 4s) 0.00001 3.49927 5 C 1 s Ryd( 5s) 0.00000 18.59676 6 C 1 px Val( 2p) 1.09295 -0.04096 7 C 1 px Ryd( 4p) 0.00451 0.94064 8 C 1 px Ryd( 3p) 0.00024 0.85409 9 C 1 px Ryd( 5p) 0.00009 3.30266 10 C 1 py Val( 2p) 1.07298 -0.07224 11 C 1 py Ryd( 4p) 0.00385 0.86927 12 C 1 py Ryd( 3p) 0.00020 0.52871 13 C 1 py Ryd( 5p) 0.00005 3.13136 14 C 1 pz Val( 2p) 1.04612 -0.09942 15 C 1 pz Ryd( 4p) 0.00299 0.77906 16 C 1 pz Ryd( 3p) 0.00026 0.41098 17 C 1 pz Ryd( 5p) 0.00002 2.96082 18 C 1 dxy Ryd( 3d) 0.00059 2.30363 19 C 1 dxy Ryd( 4d) 0.00034 3.37236 20 C 1 dxz Ryd( 3d) 0.00048 1.87930 21 C 1 dxz Ryd( 4d) 0.00018 3.14147 22 C 1 dyz Ryd( 3d) 0.00098 2.00232 23 C 1 dyz Ryd( 4d) 0.00012 3.25858 24 C 1 dx2y2 Ryd( 3d) 0.00084 2.17794 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.36699 26 C 1 dz2 Ryd( 3d) 0.00064 1.82992 27 C 1 dz2 Ryd( 4d) 0.00007 2.98574 28 C 2 s Cor( 1s) 1.99999 -10.19451 29 C 2 s Val( 2s) 0.96332 -0.10932 30 C 2 s Ryd( 3s) 0.00105 1.09391 31 C 2 s Ryd( 4s) 0.00001 2.27380 32 C 2 s Ryd( 5s) 0.00000 20.63169 33 C 2 px Val( 2p) 1.17202 -0.06132 34 C 2 px Ryd( 4p) 0.00617 1.21553 35 C 2 px Ryd( 3p) 0.00019 0.38097 36 C 2 px Ryd( 5p) 0.00004 3.57251 37 C 2 py Val( 2p) 1.03087 -0.06115 38 C 2 py Ryd( 4p) 0.00295 0.71964 39 C 2 py Ryd( 3p) 0.00031 0.64027 40 C 2 py Ryd( 5p) 0.00008 3.08833 41 C 2 pz Val( 2p) 0.99970 -0.08854 42 C 2 pz Ryd( 4p) 0.00202 0.62297 43 C 2 pz Ryd( 3p) 0.00032 0.52944 44 C 2 pz Ryd( 5p) 0.00005 2.90448 45 C 2 dxy Ryd( 3d) 0.00079 2.08877 46 C 2 dxy Ryd( 4d) 0.00015 3.30342 47 C 2 dxz Ryd( 3d) 0.00071 1.89543 48 C 2 dxz Ryd( 4d) 0.00008 3.09074 49 C 2 dyz Ryd( 3d) 0.00107 2.38001 50 C 2 dyz Ryd( 4d) 0.00020 3.31630 51 C 2 dx2y2 Ryd( 3d) 0.00058 2.12593 52 C 2 dx2y2 Ryd( 4d) 0.00031 3.34090 53 C 2 dz2 Ryd( 3d) 0.00046 1.72334 54 C 2 dz2 Ryd( 4d) 0.00010 2.98961 55 C 3 s Cor( 1s) 1.99999 -10.19510 56 C 3 s Val( 2s) 0.95896 -0.10855 57 C 3 s Ryd( 3s) 0.00119 1.17015 58 C 3 s Ryd( 4s) 0.00002 3.61577 59 C 3 s Ryd( 5s) 0.00001 17.58213 60 C 3 px Val( 2p) 1.06852 -0.03617 61 C 3 px Ryd( 4p) 0.00404 0.84532 62 C 3 px Ryd( 3p) 0.00023 0.97169 63 C 3 px Ryd( 5p) 0.00010 3.21500 64 C 3 py Val( 2p) 1.10594 -0.08219 65 C 3 py Ryd( 4p) 0.00469 0.98566 66 C 3 py Ryd( 3p) 0.00022 0.45495 67 C 3 py Ryd( 5p) 0.00003 3.20778 68 C 3 pz Val( 2p) 1.03764 -0.09704 69 C 3 pz Ryd( 4p) 0.00303 0.74227 70 C 3 pz Ryd( 3p) 0.00026 0.47187 71 C 3 pz Ryd( 5p) 0.00003 2.94576 72 C 3 dxy Ryd( 3d) 0.00065 2.09632 73 C 3 dxy Ryd( 4d) 0.00021 3.33488 74 C 3 dxz Ryd( 3d) 0.00053 2.04612 75 C 3 dxz Ryd( 4d) 0.00020 3.17580 76 C 3 dyz Ryd( 3d) 0.00096 1.95895 77 C 3 dyz Ryd( 4d) 0.00014 3.24188 78 C 3 dx2y2 Ryd( 3d) 0.00076 2.29714 79 C 3 dx2y2 Ryd( 4d) 0.00027 3.38176 80 C 3 dz2 Ryd( 3d) 0.00062 1.78943 81 C 3 dz2 Ryd( 4d) 0.00007 2.97848 82 C 4 s Cor( 1s) 1.99999 -10.20227 83 C 4 s Val( 2s) 0.95212 -0.11018 84 C 4 s Ryd( 3s) 0.00140 1.08078 85 C 4 s Ryd( 4s) 0.00009 5.93374 86 C 4 s Ryd( 5s) 0.00001 17.51403 87 C 4 px Val( 2p) 1.11206 -0.05815 88 C 4 px Ryd( 3p) 0.00404 1.01369 89 C 4 px Ryd( 4p) 0.00021 1.08162 90 C 4 px Ryd( 5p) 0.00009 3.41559 91 C 4 py Val( 2p) 1.07275 -0.08116 92 C 4 py Ryd( 3p) 0.00351 0.77569 93 C 4 py Ryd( 4p) 0.00033 0.96743 94 C 4 py Ryd( 5p) 0.00004 3.10688 95 C 4 pz Val( 2p) 1.05764 -0.10784 96 C 4 pz Ryd( 3p) 0.00286 0.76328 97 C 4 pz Ryd( 4p) 0.00032 0.58345 98 C 4 pz Ryd( 5p) 0.00002 3.03743 99 C 4 dxy Ryd( 3d) 0.00065 2.14826 100 C 4 dxy Ryd( 4d) 0.00037 3.45634 101 C 4 dxz Ryd( 3d) 0.00061 1.77475 102 C 4 dxz Ryd( 4d) 0.00022 3.26781 103 C 4 dyz Ryd( 3d) 0.00105 1.92487 104 C 4 dyz Ryd( 4d) 0.00014 3.37680 105 C 4 dx2y2 Ryd( 3d) 0.00080 2.11867 106 C 4 dx2y2 Ryd( 4d) 0.00015 3.46681 107 C 4 dz2 Ryd( 3d) 0.00069 1.76230 108 C 4 dz2 Ryd( 4d) 0.00006 3.12311 109 C 5 s Cor( 1s) 1.99998 -10.21963 110 C 5 s Val( 2s) 0.87993 -0.08817 111 C 5 s Ryd( 3s) 0.00121 2.43307 112 C 5 s Ryd( 4s) 0.00022 6.95539 113 C 5 s Ryd( 5s) 0.00002 10.39235 114 C 5 px Val( 2p) 1.04094 -0.05499 115 C 5 px Ryd( 3p) 0.00560 1.11178 116 C 5 px Ryd( 4p) 0.00037 2.53538 117 C 5 px Ryd( 5p) 0.00006 3.57743 118 C 5 py Val( 2p) 1.09234 -0.08914 119 C 5 py Ryd( 3p) 0.00477 0.83814 120 C 5 py Ryd( 4p) 0.00026 1.53793 121 C 5 py Ryd( 5p) 0.00010 2.94135 122 C 5 pz Val( 2p) 1.08013 -0.11124 123 C 5 pz Ryd( 3p) 0.00287 0.64626 124 C 5 pz Ryd( 4p) 0.00023 1.17539 125 C 5 pz Ryd( 5p) 0.00007 2.64208 126 C 5 dxy Ryd( 3d) 0.00042 2.20182 127 C 5 dxy Ryd( 4d) 0.00053 3.65117 128 C 5 dxz Ryd( 3d) 0.00049 1.88774 129 C 5 dxz Ryd( 4d) 0.00025 3.40955 130 C 5 dyz Ryd( 3d) 0.00093 2.39735 131 C 5 dyz Ryd( 4d) 0.00033 3.40866 132 C 5 dx2y2 Ryd( 3d) 0.00068 2.10773 133 C 5 dx2y2 Ryd( 4d) 0.00048 3.60013 134 C 5 dz2 Ryd( 3d) 0.00072 1.69167 135 C 5 dz2 Ryd( 4d) 0.00016 3.25797 136 C 6 s Cor( 1s) 1.99999 -10.19977 137 C 6 s Val( 2s) 0.95004 -0.10361 138 C 6 s Ryd( 3s) 0.00129 1.28711 139 C 6 s Ryd( 5s) 0.00005 12.03175 140 C 6 s Ryd( 4s) 0.00003 7.53627 141 C 6 px Val( 2p) 1.07692 -0.04248 142 C 6 px Ryd( 3p) 0.00365 0.93153 143 C 6 px Ryd( 4p) 0.00021 1.26985 144 C 6 px Ryd( 5p) 0.00010 3.18760 145 C 6 py Val( 2p) 1.09972 -0.08602 146 C 6 py Ryd( 3p) 0.00430 0.93597 147 C 6 py Ryd( 4p) 0.00025 0.79393 148 C 6 py Ryd( 5p) 0.00003 3.12340 149 C 6 pz Val( 2p) 1.03149 -0.09946 150 C 6 pz Ryd( 3p) 0.00256 0.71562 151 C 6 pz Ryd( 4p) 0.00032 0.80512 152 C 6 pz Ryd( 5p) 0.00002 2.87657 153 C 6 dxy Ryd( 3d) 0.00073 2.03679 154 C 6 dxy Ryd( 4d) 0.00025 3.39811 155 C 6 dxz Ryd( 3d) 0.00062 1.93964 156 C 6 dxz Ryd( 4d) 0.00022 3.22610 157 C 6 dyz Ryd( 3d) 0.00100 1.92804 158 C 6 dyz Ryd( 4d) 0.00015 3.31198 159 C 6 dx2y2 Ryd( 3d) 0.00072 2.27154 160 C 6 dx2y2 Ryd( 4d) 0.00026 3.46052 161 C 6 dz2 Ryd( 3d) 0.00058 1.78168 162 C 6 dz2 Ryd( 4d) 0.00007 3.09243 163 H 7 s Val( 1s) 0.77105 0.05806 164 H 7 s Ryd( 2s) 0.00073 0.72039 165 H 7 s Ryd( 3s) 0.00016 2.36277 166 H 7 px Ryd( 2p) 0.00013 2.25750 167 H 7 py Ryd( 2p) 0.00048 2.31576 168 H 7 pz Ryd( 2p) 0.00028 2.06490 169 C 8 s Cor( 1s) 1.99998 -10.25019 170 C 8 s Val( 2s) 0.91037 -0.13667 171 C 8 s Ryd( 3s) 0.00106 1.69212 172 C 8 s Ryd( 4s) 0.00018 8.30744 173 C 8 s Ryd( 5s) 0.00001 10.82769 174 C 8 px Val( 2p) 1.07372 -0.09395 175 C 8 px Ryd( 3p) 0.00512 1.08106 176 C 8 px Ryd( 4p) 0.00046 3.31292 177 C 8 px Ryd( 5p) 0.00011 3.58000 178 C 8 py Val( 2p) 1.09370 -0.12015 179 C 8 py Ryd( 3p) 0.00500 1.03174 180 C 8 py Ryd( 4p) 0.00017 1.28318 181 C 8 py Ryd( 5p) 0.00017 3.41141 182 C 8 pz Val( 2p) 1.08839 -0.16324 183 C 8 pz Ryd( 3p) 0.00373 0.61509 184 C 8 pz Ryd( 4p) 0.00007 0.66459 185 C 8 pz Ryd( 5p) 0.00004 2.88923 186 C 8 dxy Ryd( 3d) 0.00096 2.43242 187 C 8 dxy Ryd( 4d) 0.00050 3.73198 188 C 8 dxz Ryd( 3d) 0.00092 1.62851 189 C 8 dxz Ryd( 4d) 0.00014 3.32396 190 C 8 dyz Ryd( 3d) 0.00060 1.89154 191 C 8 dyz Ryd( 4d) 0.00017 3.36672 192 C 8 dx2y2 Ryd( 3d) 0.00044 2.16212 193 C 8 dx2y2 Ryd( 4d) 0.00057 3.69486 194 C 8 dz2 Ryd( 3d) 0.00086 1.74999 195 C 8 dz2 Ryd( 4d) 0.00013 3.29722 196 C 9 s Cor( 1s) 1.99999 -10.23963 197 C 9 s Val( 2s) 1.06557 -0.19752 198 C 9 s Ryd( 3s) 0.00083 1.48580 199 C 9 s Ryd( 4s) 0.00002 2.80573 200 C 9 s Ryd( 5s) 0.00001 20.42091 201 C 9 px Val( 2p) 1.19022 -0.10035 202 C 9 px Ryd( 3p) 0.00389 0.93138 203 C 9 px Ryd( 4p) 0.00006 0.86952 204 C 9 px Ryd( 5p) 0.00002 3.06309 205 C 9 py Val( 2p) 1.05888 -0.09572 206 C 9 py Ryd( 3p) 0.00150 0.67260 207 C 9 py Ryd( 4p) 0.00012 0.86856 208 C 9 py Ryd( 5p) 0.00007 2.85487 209 C 9 pz Val( 2p) 0.80521 -0.14967 210 C 9 pz Ryd( 3p) 0.00073 0.54467 211 C 9 pz Ryd( 4p) 0.00006 0.58859 212 C 9 pz Ryd( 5p) 0.00002 2.55025 213 C 9 dxy Ryd( 3d) 0.00093 1.93886 214 C 9 dxy Ryd( 4d) 0.00013 3.31562 215 C 9 dxz Ryd( 3d) 0.00027 1.40460 216 C 9 dxz Ryd( 4d) 0.00004 2.86461 217 C 9 dyz Ryd( 3d) 0.00119 1.67421 218 C 9 dyz Ryd( 4d) 0.00003 3.09123 219 C 9 dx2y2 Ryd( 3d) 0.00147 1.98128 220 C 9 dx2y2 Ryd( 4d) 0.00010 3.37840 221 C 9 dz2 Ryd( 3d) 0.00112 1.58755 222 C 9 dz2 Ryd( 4d) 0.00003 3.05138 223 H 10 s Val( 1s) 0.77264 0.02410 224 H 10 s Ryd( 2s) 0.00074 0.64523 225 H 10 s Ryd( 3s) 0.00012 2.15374 226 H 10 px Ryd( 2p) 0.00064 2.54366 227 H 10 py Ryd( 2p) 0.00007 2.03630 228 H 10 pz Ryd( 2p) 0.00009 1.79468 229 H 11 s Val( 1s) 0.77380 0.02544 230 H 11 s Ryd( 2s) 0.00066 0.54249 231 H 11 s Ryd( 3s) 0.00011 2.29283 232 H 11 px Ryd( 2p) 0.00030 2.23334 233 H 11 py Ryd( 2p) 0.00032 2.28014 234 H 11 pz Ryd( 2p) 0.00017 1.84037 235 C 12 s Cor( 1s) 1.99999 -10.41080 236 C 12 s Val( 2s) 0.78397 -0.18203 237 C 12 s Ryd( 3s) 0.00280 0.89576 238 C 12 s Ryd( 5s) 0.00018 12.76397 239 C 12 s Ryd( 4s) 0.00001 2.03106 240 C 12 px Val( 2p) 0.78814 -0.09759 241 C 12 px Ryd( 4p) 0.00636 1.14938 242 C 12 px Ryd( 3p) 0.00012 1.25597 243 C 12 px Ryd( 5p) 0.00019 2.80113 244 C 12 py Val( 2p) 0.78513 -0.12031 245 C 12 py Ryd( 4p) 0.00725 1.08946 246 C 12 py Ryd( 3p) 0.00028 1.01359 247 C 12 py Ryd( 5p) 0.00011 2.65929 248 C 12 pz Val( 2p) 0.71824 -0.18552 249 C 12 pz Ryd( 4p) 0.00237 0.82022 250 C 12 pz Ryd( 3p) 0.00030 0.65492 251 C 12 pz Ryd( 5p) 0.00004 2.35921 252 C 12 dxy Ryd( 3d) 0.00187 2.65301 253 C 12 dxy Ryd( 4d) 0.00020 3.11295 254 C 12 dxz Ryd( 3d) 0.00197 2.27506 255 C 12 dxz Ryd( 4d) 0.00011 2.57438 256 C 12 dyz Ryd( 3d) 0.00120 2.40995 257 C 12 dyz Ryd( 4d) 0.00019 2.89371 258 C 12 dx2y2 Ryd( 3d) 0.00178 2.59747 259 C 12 dx2y2 Ryd( 4d) 0.00031 3.19531 260 C 12 dz2 Ryd( 3d) 0.00147 2.29061 261 C 12 dz2 Ryd( 4d) 0.00017 2.67913 262 O 13 s Cor( 1s) 1.99999 -19.25632 263 O 13 s Val( 2s) 1.64660 -0.82956 264 O 13 s Ryd( 4s) 0.00020 2.68544 265 O 13 s Ryd( 3s) 0.00009 1.53742 266 O 13 s Ryd( 5s) 0.00000 48.19742 267 O 13 px Val( 2p) 1.46553 -0.40571 268 O 13 px Ryd( 3p) 0.00104 0.62262 269 O 13 px Ryd( 4p) 0.00027 0.93537 270 O 13 px Ryd( 5p) 0.00001 5.72243 271 O 13 py Val( 2p) 1.72435 -0.41564 272 O 13 py Ryd( 3p) 0.00182 0.67019 273 O 13 py Ryd( 4p) 0.00012 1.05623 274 O 13 py Ryd( 5p) 0.00001 5.19794 275 O 13 pz Val( 2p) 1.73025 -0.41055 276 O 13 pz Ryd( 3p) 0.00126 0.45005 277 O 13 pz Ryd( 4p) 0.00004 0.96442 278 O 13 pz Ryd( 5p) 0.00000 4.95768 279 O 13 dxy Ryd( 3d) 0.00370 1.93389 280 O 13 dxy Ryd( 4d) 0.00004 6.97722 281 O 13 dxz Ryd( 3d) 0.00279 1.74203 282 O 13 dxz Ryd( 4d) 0.00003 6.88168 283 O 13 dyz Ryd( 3d) 0.00406 1.65831 284 O 13 dyz Ryd( 4d) 0.00001 6.80653 285 O 13 dx2y2 Ryd( 3d) 0.00476 1.95593 286 O 13 dx2y2 Ryd( 4d) 0.00002 6.96443 287 O 13 dz2 Ryd( 3d) 0.00282 1.65886 288 O 13 dz2 Ryd( 4d) 0.00001 6.79143 289 H 14 s Val( 1s) 0.45244 0.06381 290 H 14 s Ryd( 2s) 0.00079 1.35283 291 H 14 s Ryd( 3s) 0.00033 1.46059 292 H 14 px Ryd( 2p) 0.00037 2.15809 293 H 14 py Ryd( 2p) 0.00045 2.30648 294 H 14 pz Ryd( 2p) 0.00053 1.88844 295 O 15 s Cor( 1s) 1.99999 -19.26038 296 O 15 s Val( 2s) 1.64974 -0.83212 297 O 15 s Ryd( 4s) 0.00043 2.32541 298 O 15 s Ryd( 3s) 0.00009 1.25341 299 O 15 s Ryd( 5s) 0.00000 49.02057 300 O 15 px Val( 2p) 1.61165 -0.41639 301 O 15 px Ryd( 3p) 0.00200 0.68795 302 O 15 px Ryd( 4p) 0.00015 0.99413 303 O 15 px Ryd( 5p) 0.00000 5.54338 304 O 15 py Val( 2p) 1.62399 -0.41657 305 O 15 py Ryd( 3p) 0.00127 0.53014 306 O 15 py Ryd( 4p) 0.00026 0.88755 307 O 15 py Ryd( 5p) 0.00001 5.41618 308 O 15 pz Val( 2p) 1.68196 -0.41240 309 O 15 pz Ryd( 3p) 0.00105 0.46432 310 O 15 pz Ryd( 4p) 0.00015 0.87123 311 O 15 pz Ryd( 5p) 0.00001 5.04860 312 O 15 dxy Ryd( 3d) 0.00308 1.76672 313 O 15 dxy Ryd( 4d) 0.00003 6.97767 314 O 15 dxz Ryd( 3d) 0.00124 1.56950 315 O 15 dxz Ryd( 4d) 0.00001 6.79950 316 O 15 dyz Ryd( 3d) 0.00451 1.83521 317 O 15 dyz Ryd( 4d) 0.00002 6.89055 318 O 15 dx2y2 Ryd( 3d) 0.00591 2.06907 319 O 15 dx2y2 Ryd( 4d) 0.00002 6.91998 320 O 15 dz2 Ryd( 3d) 0.00365 1.71558 321 O 15 dz2 Ryd( 4d) 0.00001 6.81964 322 H 16 s Val( 1s) 0.44896 0.06097 323 H 16 s Ryd( 3s) 0.00084 1.63456 324 H 16 s Ryd( 2s) 0.00010 1.48385 325 H 16 px Ryd( 2p) 0.00054 2.76511 326 H 16 py Ryd( 2p) 0.00038 1.96718 327 H 16 pz Ryd( 2p) 0.00053 1.85778 328 H 17 s Val( 1s) 0.76929 0.05533 329 H 17 s Ryd( 2s) 0.00070 0.75122 330 H 17 s Ryd( 3s) 0.00016 2.36126 331 H 17 px Ryd( 2p) 0.00024 2.31153 332 H 17 py Ryd( 2p) 0.00031 2.19055 333 H 17 pz Ryd( 2p) 0.00034 2.12161 334 H 18 s Val( 1s) 0.77373 0.06050 335 H 18 s Ryd( 2s) 0.00088 0.74368 336 H 18 s Ryd( 3s) 0.00012 2.30425 337 H 18 px Ryd( 2p) 0.00014 2.24127 338 H 18 py Ryd( 2p) 0.00045 2.30735 339 H 18 pz Ryd( 2p) 0.00024 2.04841 340 H 19 s Val( 1s) 0.77600 0.06127 341 H 19 s Ryd( 2s) 0.00073 0.78534 342 H 19 s Ryd( 3s) 0.00011 2.26613 343 H 19 px Ryd( 2p) 0.00064 2.57328 344 H 19 py Ryd( 2p) 0.00009 2.07579 345 H 19 pz Ryd( 2p) 0.00009 1.94623 346 H 20 s Val( 1s) 0.77452 0.06041 347 H 20 s Ryd( 2s) 0.00095 0.74515 348 H 20 s Ryd( 3s) 0.00012 2.30243 349 H 20 px Ryd( 2p) 0.00026 2.32337 350 H 20 py Ryd( 2p) 0.00028 2.19874 351 H 20 pz Ryd( 2p) 0.00029 2.07977 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.18994 1.99999 4.17221 0.01774 6.18994 C 2 -0.18353 1.99999 4.16591 0.01763 6.18353 C 3 -0.18931 1.99999 4.17106 0.01826 6.18931 C 4 -0.21222 1.99999 4.19457 0.01766 6.21222 C 5 -0.11410 1.99998 4.09335 0.02077 6.11410 C 6 -0.17555 1.99999 4.15817 0.01739 6.17555 H 7 0.22717 0.00000 0.77105 0.00178 0.77283 C 8 -0.18756 1.99998 4.16619 0.02139 6.18756 C 9 -0.13252 1.99999 4.11989 0.01265 6.13252 H 10 0.22569 0.00000 0.77264 0.00166 0.77431 H 11 0.22465 0.00000 0.77380 0.00155 0.77535 C 12 0.89524 1.99999 3.07548 0.02930 5.10476 O 13 -0.58983 1.99999 6.56674 0.02310 8.58983 H 14 0.54509 0.00000 0.45244 0.00247 0.45491 O 15 -0.59123 1.99999 6.56733 0.02390 8.59123 H 16 0.54864 0.00000 0.44896 0.00240 0.45136 H 17 0.22895 0.00000 0.76929 0.00175 0.77105 H 18 0.22444 0.00000 0.77373 0.00183 0.77556 H 19 0.22234 0.00000 0.77600 0.00166 0.77766 H 20 0.22358 0.00000 0.77452 0.00190 0.77642 ==================================================================== * Total * 1.00000 21.99986 55.76333 0.23681 78.00000 Natural Population --------------------------------------------------------- Core 21.99986 ( 99.9993% of 22) Valence 55.76333 ( 99.5774% of 56) Natural Minimal Basis 77.76319 ( 99.6964% of 78) Natural Rydberg Basis 0.23681 ( 0.3036% of 78) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.96)2p( 3.21)4p( 0.01) C 2 [core]2s( 0.96)2p( 3.20)4p( 0.01) C 3 [core]2s( 0.96)2p( 3.21)4p( 0.01) C 4 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.88)2p( 3.21)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.21)3p( 0.01) H 7 1s( 0.77) C 8 [core]2s( 0.91)2p( 3.26)3p( 0.01) C 9 [core]2s( 1.07)2p( 3.05)3p( 0.01) H 10 1s( 0.77) H 11 1s( 0.77) C 12 [core]2s( 0.78)2p( 2.29)3d( 0.01)4p( 0.02) O 13 [core]2s( 1.65)2p( 4.92)3d( 0.02) H 14 1s( 0.45) O 15 [core]2s( 1.65)2p( 4.92)3d( 0.02) H 16 1s( 0.45) H 17 1s( 0.77) H 18 1s( 0.77) H 19 1s( 0.78) H 20 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 73.38348 4.61652 11 21 0 7 5 5 2 2 1.80 74.10069 3.89931 11 22 0 6 4 4 3 2 1.73 74.10846 3.89154 11 22 0 6 3 4 4 2 1.72 73.84265 4.15735 11 21 0 7 3 4 5 2 1.68 74.43157 3.56843 11 22 0 6 2 4 6 2 1.66 74.43157 3.56843 11 22 0 6 2 4 7 2 1.65 75.08748 2.91252 11 23 0 5 1 4 8 2 1.64 75.10176 2.89824 11 23 0 5 1 4 9 2 1.63 75.76312 2.23688 11 24 0 4 0 4 10 2 1.57 75.76312 2.23688 11 24 0 4 0 4 11 2 1.54 75.32787 2.67213 11 23 0 5 0 5 12 2 1.53 74.88343 3.11657 11 22 0 6 0 6 13 2 1.63 75.76312 2.23688 11 24 0 4 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99986 ( 99.999% of 22) Valence Lewis 53.76327 ( 96.006% of 56) ================== ============================= Total Lewis 75.76312 ( 97.132% of 78) ----------------------------------------------------- Valence non-Lewis 2.10442 ( 2.698% of 78) Rydberg non-Lewis 0.13246 ( 0.170% of 78) ================== ============================= Total non-Lewis 2.23688 ( 2.868% of 78) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) O 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) O 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.96749) LP ( 1) O 13 s( 41.22%)p 1.42( 58.62%)d 0.00( 0.16%) 0.0000 0.6420 0.0015 -0.0026 0.0000 -0.3611 0.0006 0.0035 -0.0008 0.5813 0.0074 0.0023 0.0016 0.3432 0.0043 0.0005 0.0008 0.0287 -0.0008 0.0166 -0.0004 -0.0192 0.0004 0.0109 -0.0008 0.0049 0.0003 13. (1.73444) LP ( 2) O 13 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0060 0.0001 0.0002 0.0000 0.0398 0.0003 0.0001 0.0000 -0.4939 -0.0039 -0.0004 0.0005 0.8671 0.0059 -0.0001 -0.0010 -0.0185 0.0002 0.0298 -0.0002 -0.0173 0.0003 -0.0136 0.0003 -0.0290 0.0006 14. (1.96845) LP ( 1) O 15 s( 41.49%)p 1.41( 58.36%)d 0.00( 0.15%) 0.0000 0.6441 0.0028 -0.0029 0.0002 -0.4417 -0.0113 -0.0025 -0.0008 -0.5581 -0.0033 0.0043 -0.0013 -0.2772 -0.0008 0.0021 -0.0007 -0.0289 0.0011 -0.0150 0.0006 -0.0162 -0.0003 0.0112 0.0003 0.0079 0.0000 15. (1.72340) LP ( 2) O 15 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0010 -0.0003 0.0001 -0.0001 0.0538 -0.0005 0.0024 0.0001 -0.4765 -0.0036 0.0000 0.0006 0.8760 0.0049 0.0010 -0.0009 -0.0057 0.0002 0.0161 -0.0006 0.0270 -0.0002 0.0219 -0.0003 0.0339 -0.0003 16. (1.97984) BD ( 1) C 1- C 2 ( 50.10%) 0.7078* C 1 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0000 0.5986 -0.0129 -0.0010 0.0002 0.3358 0.0430 -0.0023 0.0000 -0.6198 -0.0046 -0.0073 -0.0021 0.3760 -0.0068 0.0058 0.0015 -0.0121 -0.0036 0.0042 0.0053 -0.0266 0.0034 -0.0101 -0.0041 -0.0069 0.0023 ( 49.90%) 0.7064* C 2 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0123 -0.0004 0.0002 -0.2840 0.0293 -0.0086 -0.0013 0.6332 0.0223 0.0060 0.0016 -0.3969 -0.0232 -0.0025 -0.0008 -0.0184 -0.0006 0.0072 0.0040 -0.0235 0.0018 -0.0055 -0.0064 -0.0098 0.0037 17. (1.97779) BD ( 1) C 1- C 6 ( 49.55%) 0.7039* C 1 s( 35.83%)p 1.79( 64.05%)d 0.00( 0.12%) 0.0000 0.5984 -0.0125 0.0009 -0.0002 -0.7759 -0.0109 -0.0092 -0.0029 0.1854 0.0349 -0.0015 0.0002 0.0462 -0.0234 0.0034 0.0007 -0.0078 -0.0023 -0.0086 0.0027 -0.0073 0.0075 0.0246 0.0028 -0.0172 0.0004 ( 50.45%) 0.7103* C 6 s( 35.99%)p 1.78( 63.90%)d 0.00( 0.11%) 0.0000 0.5997 -0.0171 0.0008 0.0011 0.7817 -0.0187 0.0035 0.0027 -0.1417 -0.0300 -0.0052 -0.0009 -0.0768 0.0258 0.0035 -0.0001 -0.0143 0.0005 -0.0024 -0.0001 -0.0082 0.0078 0.0201 0.0047 -0.0171 0.0005 18. (1.64586) BD ( 2) C 1- C 6 ( 50.13%) 0.7080* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0014 -0.0004 -0.0001 -0.0001 -0.1873 0.0030 0.0027 0.0001 -0.5824 0.0095 0.0076 0.0002 -0.7905 0.0128 0.0103 0.0003 0.0114 0.0006 0.0120 0.0016 0.0000 -0.0009 -0.0007 0.0015 -0.0121 0.0013 ( 49.87%) 0.7062* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0019 -0.0001 -0.0004 -0.0003 -0.1853 -0.0011 0.0034 0.0002 -0.5872 -0.0095 0.0104 0.0012 -0.7874 -0.0108 0.0131 0.0014 -0.0045 -0.0029 -0.0104 -0.0035 0.0061 0.0001 -0.0105 0.0003 -0.0087 0.0022 19. (1.97994) BD ( 1) C 1- H 20 ( 61.27%) 0.7827* C 1 s( 28.20%)p 2.54( 71.75%)d 0.00( 0.04%) 0.0000 0.5306 0.0213 0.0002 0.0000 0.4971 -0.0072 0.0005 -0.0012 0.4900 -0.0083 0.0007 -0.0013 -0.4797 0.0079 -0.0006 0.0012 0.0106 0.0051 -0.0114 -0.0027 -0.0125 -0.0002 0.0004 -0.0012 -0.0011 0.0019 ( 38.73%) 0.6223* H 20 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0005 -0.0012 -0.0148 -0.0149 0.0145 20. (1.97991) BD ( 1) C 2- C 3 ( 49.86%) 0.7061* C 2 s( 35.81%)p 1.79( 64.07%)d 0.00( 0.11%) 0.0000 0.5983 -0.0124 0.0002 0.0000 -0.4481 0.0212 -0.0095 -0.0017 -0.4803 -0.0328 -0.0025 -0.0011 0.4552 0.0191 0.0042 0.0012 0.0141 0.0057 -0.0189 -0.0011 -0.0208 0.0023 0.0064 -0.0041 -0.0061 0.0044 ( 50.14%) 0.7081* C 3 s( 35.89%)p 1.78( 64.00%)d 0.00( 0.11%) 0.0000 0.5990 -0.0126 0.0000 0.0003 0.4920 0.0418 0.0002 0.0008 0.4428 -0.0134 0.0076 0.0019 -0.4469 0.0005 -0.0057 -0.0016 0.0125 0.0063 -0.0156 -0.0026 -0.0246 0.0042 -0.0008 -0.0007 -0.0039 0.0033 21. (1.63705) BD ( 2) C 2- C 3 ( 49.66%) 0.7047* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0014 -0.0003 -0.0002 -0.0001 0.1863 -0.0036 -0.0029 0.0000 0.5793 -0.0110 -0.0091 -0.0001 0.7929 -0.0143 -0.0122 0.0000 -0.0121 0.0002 -0.0150 0.0012 0.0022 -0.0011 -0.0026 0.0016 0.0082 0.0022 ( 50.34%) 0.7095* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0011 -0.0010 -0.0005 -0.0003 0.1859 -0.0037 -0.0029 -0.0002 0.5867 -0.0105 -0.0094 -0.0005 0.7875 -0.0144 -0.0123 -0.0009 0.0022 0.0017 -0.0036 0.0025 0.0059 -0.0003 -0.0100 0.0007 -0.0163 -0.0008 22. (1.98051) BD ( 1) C 2- H 19 ( 61.21%) 0.7824* C 2 s( 28.30%)p 2.53( 71.65%)d 0.00( 0.04%) 0.0000 0.5316 0.0208 0.0002 -0.0001 0.8256 -0.0133 0.0008 -0.0021 -0.1735 0.0028 -0.0002 0.0005 -0.0681 0.0011 0.0000 0.0002 -0.0071 -0.0015 -0.0030 0.0002 -0.0006 0.0037 0.0156 0.0043 -0.0101 -0.0015 ( 38.79%) 0.6228* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0003 -0.0012 -0.0246 0.0052 0.0020 23. (1.97743) BD ( 1) C 3- C 4 ( 49.41%) 0.7029* C 3 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.12%) 0.0000 0.5979 -0.0137 -0.0002 -0.0001 -0.7829 -0.0206 -0.0081 -0.0026 0.1410 -0.0282 0.0054 0.0009 0.0789 0.0268 -0.0021 -0.0003 -0.0142 0.0007 -0.0037 0.0001 -0.0079 0.0080 0.0225 0.0037 -0.0179 0.0007 ( 50.59%) 0.7112* C 4 s( 36.04%)p 1.77( 63.86%)d 0.00( 0.10%) 0.0000 0.6000 -0.0184 0.0004 0.0005 0.7736 -0.0109 0.0041 0.0026 -0.1873 0.0360 0.0037 -0.0003 -0.0558 -0.0229 -0.0041 -0.0003 -0.0064 -0.0028 -0.0102 0.0029 -0.0075 0.0071 0.0225 0.0041 -0.0154 -0.0008 24. (1.97995) BD ( 1) C 3- H 18 ( 61.31%) 0.7830* C 3 s( 28.23%)p 2.54( 71.73%)d 0.00( 0.04%) 0.0000 0.5308 0.0220 0.0002 -0.0002 0.3272 -0.0043 0.0004 -0.0006 -0.6616 0.0112 -0.0015 0.0014 0.4150 -0.0073 0.0012 -0.0009 -0.0100 -0.0028 0.0057 0.0035 -0.0146 -0.0007 -0.0071 -0.0041 -0.0032 0.0011 ( 38.69%) 0.6220* H 18 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0005 -0.0012 -0.0097 0.0198 -0.0126 25. (1.97090) BD ( 1) C 4- C 5 ( 48.61%) 0.6972* C 4 s( 35.68%)p 1.80( 64.20%)d 0.00( 0.12%) 0.0000 0.5973 -0.0069 -0.0018 -0.0004 -0.3478 0.0223 -0.0019 0.0000 0.5975 -0.0056 0.0070 0.0014 -0.4041 -0.0090 -0.0063 -0.0014 -0.0130 -0.0049 0.0083 0.0037 -0.0273 0.0020 -0.0087 -0.0050 -0.0064 0.0013 ( 51.39%) 0.7168* C 5 s( 34.60%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0000 0.5882 -0.0011 -0.0009 -0.0004 0.2896 -0.0034 -0.0030 -0.0001 -0.6580 -0.0036 -0.0002 -0.0028 0.3690 0.0176 -0.0014 0.0018 -0.0097 -0.0041 0.0044 0.0049 -0.0181 -0.0010 -0.0060 -0.0071 -0.0106 0.0054 26. (1.68410) BD ( 2) C 4- C 5 ( 47.23%) 0.6872* C 4 s( 0.04%)p99.99( 99.91%)d 1.58( 0.06%) 0.0000 0.0139 -0.0129 -0.0015 0.0000 0.1927 0.0082 0.0019 0.0003 0.6145 0.0039 -0.0027 0.0003 0.7642 0.0086 -0.0076 -0.0001 0.0003 0.0012 -0.0054 0.0019 -0.0004 0.0034 -0.0091 -0.0017 -0.0208 0.0014 ( 52.77%) 0.7264* C 5 s( 0.07%)p99.99( 99.90%)d 0.46( 0.03%) 0.0000 0.0191 -0.0175 -0.0062 0.0005 0.2011 -0.0020 0.0045 0.0011 0.5572 -0.0187 -0.0040 -0.0029 0.8048 -0.0006 -0.0029 -0.0031 -0.0001 0.0026 0.0032 0.0050 -0.0119 0.0034 0.0097 0.0002 0.0052 0.0030 27. (1.97994) BD ( 1) C 4- H 17 ( 61.54%) 0.7845* C 4 s( 28.14%)p 2.55( 71.81%)d 0.00( 0.05%) 0.0000 0.5301 0.0209 0.0011 -0.0002 -0.4909 -0.0154 -0.0025 0.0006 -0.4777 -0.0001 -0.0007 0.0010 0.4987 -0.0012 -0.0004 -0.0014 0.0110 0.0049 -0.0107 -0.0042 -0.0127 -0.0003 0.0037 -0.0026 -0.0025 0.0031 ( 38.46%) 0.6202* H 17 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0010 -0.0013 0.0137 0.0152 -0.0168 28. (1.96997) BD ( 1) C 5- C 6 ( 51.57%) 0.7181* C 5 s( 34.81%)p 1.87( 65.12%)d 0.00( 0.07%) 0.0000 0.5900 -0.0037 -0.0032 -0.0003 0.4642 -0.0044 -0.0013 0.0011 0.4744 0.0121 -0.0007 0.0019 -0.4585 -0.0139 0.0008 -0.0023 0.0070 0.0095 -0.0139 -0.0029 -0.0170 0.0005 0.0037 -0.0042 -0.0047 0.0044 ( 48.43%) 0.6959* C 6 s( 35.62%)p 1.80( 64.26%)d 0.00( 0.12%) 0.0000 0.5967 -0.0092 -0.0024 -0.0004 -0.4944 0.0244 -0.0034 -0.0002 -0.4432 -0.0102 -0.0068 -0.0017 0.4483 0.0008 0.0060 0.0016 0.0135 0.0068 -0.0177 -0.0028 -0.0252 0.0037 0.0001 -0.0005 -0.0044 0.0035 29. (1.96772) BD ( 1) C 5- C 8 ( 48.55%) 0.6968* C 5 s( 30.44%)p 2.28( 69.49%)d 0.00( 0.07%) 0.0000 0.5517 0.0039 0.0042 0.0009 -0.8119 0.0173 -0.0054 -0.0013 0.1747 0.0032 0.0002 -0.0001 0.0689 0.0013 -0.0005 -0.0002 -0.0049 -0.0043 -0.0027 -0.0007 -0.0050 0.0066 0.0167 0.0073 -0.0155 0.0007 ( 51.45%) 0.7173* C 8 s( 34.47%)p 1.90( 65.46%)d 0.00( 0.06%) 0.0000 0.5871 0.0094 0.0003 -0.0004 0.7847 -0.0117 0.0082 -0.0002 -0.1851 0.0132 -0.0062 0.0009 -0.0637 0.0075 -0.0030 0.0003 -0.0070 -0.0048 -0.0045 -0.0009 0.0091 -0.0056 0.0095 0.0089 -0.0158 0.0015 30. (1.97980) BD ( 1) C 6- H 7 ( 61.44%) 0.7838* C 6 s( 28.27%)p 2.54( 71.69%)d 0.00( 0.05%) 0.0000 0.5313 0.0212 0.0014 -0.0008 -0.3283 -0.0130 -0.0019 0.0007 0.6611 0.0065 0.0023 -0.0008 -0.4145 -0.0012 -0.0013 0.0004 -0.0113 -0.0026 0.0052 0.0041 -0.0142 -0.0008 -0.0048 -0.0051 -0.0047 0.0017 ( 38.56%) 0.6210* H 7 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0010 -0.0012 0.0095 -0.0204 0.0134 31. (1.97972) BD ( 1) C 8- C 9 ( 53.01%) 0.7280* C 8 s( 37.52%)p 1.66( 62.41%)d 0.00( 0.07%) 0.0000 0.6123 -0.0163 0.0034 -0.0001 -0.2747 -0.0123 -0.0014 0.0010 0.6837 0.0215 -0.0016 0.0042 0.2836 0.0137 -0.0012 0.0022 -0.0119 -0.0060 -0.0054 -0.0024 0.0116 0.0032 -0.0032 -0.0104 -0.0142 0.0032 ( 46.99%) 0.6855* C 9 s( 39.76%)p 1.51( 60.04%)d 0.01( 0.20%) 0.0000 0.6302 -0.0215 0.0008 -0.0001 0.2656 -0.0083 0.0011 0.0015 -0.6803 0.0129 -0.0062 -0.0054 -0.2584 0.0047 -0.0029 -0.0025 -0.0190 -0.0038 -0.0081 -0.0012 0.0264 -0.0016 -0.0228 -0.0026 -0.0188 0.0029 32. (1.80627) BD ( 2) C 8- C 9 ( 59.39%) 0.7706* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0049 -0.0001 -0.0018 -0.0003 -0.0223 0.0023 -0.0008 0.0002 -0.3943 0.0124 0.0024 0.0004 0.9182 -0.0142 -0.0051 -0.0011 0.0084 -0.0013 -0.0198 0.0029 0.0045 0.0053 0.0023 0.0027 0.0009 0.0054 ( 40.61%) 0.6373* C 9 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 -0.0054 0.0002 0.0011 0.0001 -0.0456 -0.0014 -0.0001 0.0001 -0.3743 -0.0039 0.0005 -0.0002 0.9255 0.0090 -0.0032 0.0006 -0.0019 -0.0009 0.0067 0.0030 -0.0241 0.0000 -0.0121 0.0001 -0.0202 0.0002 33. (1.97537) BD ( 1) C 8- C 12 ( 49.15%) 0.7010* C 8 s( 27.84%)p 2.59( 72.04%)d 0.00( 0.12%) 0.0000 0.5276 0.0069 -0.0054 0.0004 -0.5545 -0.0008 0.0022 0.0002 -0.5843 0.0035 0.0007 -0.0010 -0.2673 -0.0033 0.0001 -0.0009 0.0221 0.0074 0.0124 0.0024 0.0142 -0.0007 0.0022 -0.0027 -0.0159 0.0033 ( 50.85%) 0.7131* C 12 s( 41.64%)p 1.40( 58.32%)d 0.00( 0.04%) 0.0000 0.6448 -0.0260 -0.0019 0.0008 0.5061 -0.0276 0.0062 0.0021 0.5089 -0.0161 0.0058 0.0012 0.2586 -0.0065 0.0032 0.0009 0.0172 0.0043 0.0096 0.0011 0.0036 0.0023 -0.0010 0.0002 -0.0032 -0.0021 34. (1.98305) BD ( 1) C 9- H 10 ( 61.20%) 0.7823* C 9 s( 30.12%)p 2.32( 69.80%)d 0.00( 0.08%) 0.0000 0.5487 0.0081 -0.0009 0.0000 -0.8156 -0.0071 0.0016 0.0022 0.1761 -0.0204 -0.0048 -0.0007 0.0341 -0.0082 -0.0020 -0.0001 -0.0005 -0.0037 0.0032 -0.0020 0.0014 -0.0022 0.0235 0.0025 -0.0154 0.0010 ( 38.80%) 0.6229* H 10 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0012 -0.0003 0.0261 -0.0052 -0.0010 35. (1.98349) BD ( 1) C 9- H 11 ( 61.15%) 0.7820* C 9 s( 30.04%)p 2.33( 69.89%)d 0.00( 0.08%) 0.0000 0.5480 0.0089 0.0000 0.0001 0.5108 0.0209 0.0026 -0.0009 0.6027 -0.0117 -0.0017 -0.0017 0.2721 -0.0043 -0.0009 -0.0009 0.0200 0.0041 0.0088 0.0018 0.0085 0.0002 0.0061 -0.0032 -0.0122 0.0019 ( 38.85%) 0.6233* H 11 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0010 -0.0004 -0.0168 -0.0178 -0.0083 36. (1.99316) BD ( 1) C 12- O 13 ( 32.98%) 0.5743* C 12 s( 29.23%)p 2.42( 70.61%)d 0.01( 0.16%) 0.0000 0.5400 0.0265 0.0016 -0.0009 -0.8295 -0.0349 -0.0045 0.0013 0.0958 -0.0025 0.0000 -0.0006 0.0877 0.0024 0.0006 -0.0004 -0.0029 -0.0084 -0.0046 -0.0053 0.0005 -0.0015 0.0308 0.0113 -0.0184 -0.0043 ( 67.02%) 0.8186* O 13 s( 36.82%)p 1.71( 62.82%)d 0.01( 0.36%) 0.0000 0.6068 -0.0019 0.0036 -0.0002 0.7753 -0.0082 -0.0021 -0.0013 -0.1223 0.0033 -0.0043 0.0004 -0.1094 0.0020 -0.0020 0.0003 -0.0260 -0.0016 -0.0193 -0.0011 0.0084 -0.0006 0.0416 0.0023 -0.0281 -0.0008 37. (1.99566) BD ( 1) C 12- O 15 ( 32.88%) 0.5734* C 12 s( 28.94%)p 2.45( 70.90%)d 0.01( 0.16%) 0.0000 0.5375 0.0216 0.0033 -0.0004 0.2272 -0.0065 0.0009 0.0025 -0.7091 -0.0397 -0.0046 0.0046 -0.3904 -0.0227 -0.0033 0.0019 -0.0146 -0.0038 -0.0077 -0.0020 0.0261 0.0066 -0.0190 -0.0112 -0.0079 0.0017 ( 67.12%) 0.8192* O 15 s( 35.51%)p 1.81( 64.13%)d 0.01( 0.36%) 0.0000 0.5959 -0.0002 0.0025 -0.0003 -0.2184 0.0090 0.0008 -0.0005 0.6713 -0.0035 -0.0020 -0.0013 0.3779 -0.0019 -0.0017 -0.0008 -0.0138 -0.0006 -0.0078 -0.0002 0.0444 0.0018 -0.0358 -0.0026 -0.0116 0.0002 38. (1.98207) BD ( 1) O 13- H 14 ( 77.49%) 0.8803* O 13 s( 21.86%)p 3.56( 77.80%)d 0.02( 0.34%) 0.0000 0.4676 -0.0004 0.0001 0.0002 -0.5116 0.0221 0.0061 -0.0004 -0.6326 -0.0035 -0.0036 -0.0003 -0.3400 -0.0027 -0.0020 -0.0001 0.0180 0.0015 0.0099 0.0010 0.0415 -0.0016 -0.0335 -0.0003 -0.0097 0.0011 ( 22.51%) 0.4745* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0051 0.0001 0.0202 0.0207 0.0106 39. (1.98001) BD ( 1) O 15- H 16 ( 77.86%) 0.8824* O 15 s( 22.91%)p 3.35( 76.74%)d 0.02( 0.35%) 0.0000 0.4786 -0.0054 0.0017 -0.0001 0.8659 -0.0098 0.0049 0.0006 -0.0845 0.0177 0.0074 -0.0004 -0.0997 0.0096 0.0050 -0.0001 0.0253 -0.0013 0.0087 -0.0006 0.0029 -0.0017 0.0438 0.0004 -0.0295 0.0011 ( 22.14%) 0.4705* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0057 0.0005 -0.0314 0.0056 0.0044 ---------------- non-Lewis ---------------------------------------------------- 40. (0.69657) LV ( 1) C 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 0.0044 0.0001 -0.0005 0.0004 -0.0350 0.0026 0.0001 -0.0003 0.4757 -0.0114 -0.0086 0.0026 -0.8784 0.0181 0.0147 -0.0042 -0.0025 -0.0021 0.0057 0.0038 0.0047 0.0014 0.0048 0.0008 0.0066 0.0004 41. (0.01499) BD*( 1) C 1- C 2 ( 49.90%) 0.7064* C 1 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0000 -0.5986 0.0129 0.0010 -0.0002 -0.3358 -0.0430 0.0023 0.0000 0.6198 0.0046 0.0073 0.0021 -0.3760 0.0068 -0.0058 -0.0015 0.0121 0.0036 -0.0042 -0.0053 0.0266 -0.0034 0.0101 0.0041 0.0069 -0.0023 ( 50.10%) -0.7078* C 2 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 -0.5979 0.0123 0.0004 -0.0002 0.2840 -0.0293 0.0086 0.0013 -0.6332 -0.0223 -0.0060 -0.0016 0.3969 0.0232 0.0025 0.0008 0.0184 0.0006 -0.0072 -0.0040 0.0235 -0.0018 0.0055 0.0064 0.0098 -0.0037 42. (0.01399) BD*( 1) C 1- C 6 ( 50.45%) 0.7103* C 1 s( 35.83%)p 1.79( 64.05%)d 0.00( 0.12%) 0.0000 0.5984 -0.0125 0.0009 -0.0002 -0.7759 -0.0109 -0.0092 -0.0029 0.1854 0.0349 -0.0015 0.0002 0.0462 -0.0234 0.0034 0.0007 -0.0078 -0.0023 -0.0086 0.0027 -0.0073 0.0075 0.0246 0.0028 -0.0172 0.0004 ( 49.55%) -0.7039* C 6 s( 35.99%)p 1.78( 63.90%)d 0.00( 0.11%) 0.0000 0.5997 -0.0171 0.0008 0.0011 0.7817 -0.0187 0.0035 0.0027 -0.1417 -0.0300 -0.0052 -0.0009 -0.0768 0.0258 0.0035 -0.0001 -0.0143 0.0005 -0.0024 -0.0001 -0.0082 0.0078 0.0201 0.0047 -0.0171 0.0005 43. (0.30184) BD*( 2) C 1- C 6 ( 49.87%) 0.7062* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0014 0.0004 0.0001 0.0001 0.1873 -0.0030 -0.0027 -0.0001 0.5824 -0.0095 -0.0076 -0.0002 0.7905 -0.0128 -0.0103 -0.0003 -0.0114 -0.0006 -0.0120 -0.0016 0.0000 0.0009 0.0007 -0.0015 0.0121 -0.0013 ( 50.13%) -0.7080* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0019 0.0001 0.0004 0.0003 0.1853 0.0011 -0.0034 -0.0002 0.5872 0.0095 -0.0104 -0.0012 0.7874 0.0108 -0.0131 -0.0014 0.0045 0.0029 0.0104 0.0035 -0.0061 -0.0001 0.0105 -0.0003 0.0087 -0.0022 44. (0.01339) BD*( 1) C 1- H 20 ( 38.73%) 0.6223* C 1 s( 28.20%)p 2.54( 71.75%)d 0.00( 0.04%) 0.0000 -0.5306 -0.0213 -0.0002 0.0000 -0.4971 0.0072 -0.0005 0.0012 -0.4900 0.0083 -0.0007 0.0013 0.4797 -0.0079 0.0006 -0.0012 -0.0106 -0.0051 0.0114 0.0027 0.0125 0.0002 -0.0004 0.0012 0.0011 -0.0019 ( 61.27%) -0.7827* H 20 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0005 0.0012 0.0148 0.0149 -0.0145 45. (0.01489) BD*( 1) C 2- C 3 ( 50.14%) 0.7081* C 2 s( 35.81%)p 1.79( 64.07%)d 0.00( 0.11%) 0.0000 0.5983 -0.0124 0.0002 0.0000 -0.4481 0.0212 -0.0095 -0.0017 -0.4803 -0.0328 -0.0025 -0.0011 0.4552 0.0191 0.0042 0.0012 0.0141 0.0057 -0.0189 -0.0011 -0.0208 0.0023 0.0064 -0.0041 -0.0061 0.0044 ( 49.86%) -0.7061* C 3 s( 35.89%)p 1.78( 64.00%)d 0.00( 0.11%) 0.0000 0.5990 -0.0126 0.0000 0.0003 0.4920 0.0418 0.0002 0.0008 0.4428 -0.0134 0.0076 0.0019 -0.4469 0.0005 -0.0057 -0.0016 0.0125 0.0063 -0.0156 -0.0026 -0.0246 0.0042 -0.0008 -0.0007 -0.0039 0.0033 46. (0.30509) BD*( 2) C 2- C 3 ( 50.34%) 0.7095* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0014 -0.0003 -0.0002 -0.0001 0.1863 -0.0036 -0.0029 0.0000 0.5793 -0.0110 -0.0091 -0.0001 0.7929 -0.0143 -0.0122 0.0000 -0.0121 0.0002 -0.0150 0.0012 0.0022 -0.0011 -0.0026 0.0016 0.0082 0.0022 ( 49.66%) -0.7047* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0011 -0.0010 -0.0005 -0.0003 0.1859 -0.0037 -0.0029 -0.0002 0.5867 -0.0105 -0.0094 -0.0005 0.7875 -0.0144 -0.0123 -0.0009 0.0022 0.0017 -0.0036 0.0025 0.0059 -0.0003 -0.0100 0.0007 -0.0163 -0.0008 47. (0.01351) BD*( 1) C 2- H 19 ( 38.79%) 0.6228* C 2 s( 28.30%)p 2.53( 71.65%)d 0.00( 0.04%) 0.0000 -0.5316 -0.0208 -0.0002 0.0001 -0.8256 0.0133 -0.0008 0.0021 0.1735 -0.0028 0.0002 -0.0005 0.0681 -0.0011 0.0000 -0.0002 0.0071 0.0015 0.0030 -0.0002 0.0006 -0.0037 -0.0156 -0.0043 0.0101 0.0015 ( 61.21%) -0.7824* H 19 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0003 0.0012 0.0246 -0.0052 -0.0020 48. (0.01445) BD*( 1) C 3- C 4 ( 50.59%) 0.7112* C 3 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.12%) 0.0000 0.5979 -0.0137 -0.0002 -0.0001 -0.7829 -0.0206 -0.0081 -0.0026 0.1410 -0.0282 0.0054 0.0009 0.0789 0.0268 -0.0021 -0.0003 -0.0142 0.0007 -0.0037 0.0001 -0.0079 0.0080 0.0225 0.0037 -0.0179 0.0007 ( 49.41%) -0.7029* C 4 s( 36.04%)p 1.77( 63.86%)d 0.00( 0.10%) 0.0000 0.6000 -0.0184 0.0004 0.0005 0.7736 -0.0109 0.0041 0.0026 -0.1873 0.0360 0.0037 -0.0003 -0.0558 -0.0229 -0.0041 -0.0003 -0.0064 -0.0028 -0.0102 0.0029 -0.0075 0.0071 0.0225 0.0041 -0.0154 -0.0008 49. (0.01333) BD*( 1) C 3- H 18 ( 38.69%) 0.6220* C 3 s( 28.23%)p 2.54( 71.73%)d 0.00( 0.04%) 0.0000 -0.5308 -0.0220 -0.0002 0.0002 -0.3272 0.0043 -0.0004 0.0006 0.6616 -0.0112 0.0015 -0.0014 -0.4150 0.0073 -0.0012 0.0009 0.0100 0.0028 -0.0057 -0.0035 0.0146 0.0007 0.0071 0.0041 0.0032 -0.0011 ( 61.31%) -0.7830* H 18 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0005 0.0012 0.0097 -0.0198 0.0126 50. (0.02503) BD*( 1) C 4- C 5 ( 51.39%) 0.7168* C 4 s( 35.68%)p 1.80( 64.20%)d 0.00( 0.12%) 0.0000 0.5973 -0.0069 -0.0018 -0.0004 -0.3478 0.0223 -0.0019 0.0000 0.5975 -0.0056 0.0070 0.0014 -0.4041 -0.0090 -0.0063 -0.0014 -0.0130 -0.0049 0.0083 0.0037 -0.0273 0.0020 -0.0087 -0.0050 -0.0064 0.0013 ( 48.61%) -0.6972* C 5 s( 34.60%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0000 0.5882 -0.0011 -0.0009 -0.0004 0.2896 -0.0034 -0.0030 -0.0001 -0.6580 -0.0036 -0.0002 -0.0028 0.3690 0.0176 -0.0014 0.0018 -0.0097 -0.0041 0.0044 0.0049 -0.0181 -0.0010 -0.0060 -0.0071 -0.0106 0.0054 51. (0.38683) BD*( 2) C 4- C 5 ( 52.77%) 0.7264* C 4 s( 0.04%)p99.99( 99.91%)d 1.58( 0.06%) 0.0000 -0.0139 0.0129 0.0015 0.0000 -0.1927 -0.0082 -0.0019 -0.0003 -0.6145 -0.0039 0.0027 -0.0003 -0.7642 -0.0086 0.0076 0.0001 -0.0003 -0.0012 0.0054 -0.0019 0.0004 -0.0034 0.0091 0.0017 0.0208 -0.0014 ( 47.23%) -0.6872* C 5 s( 0.07%)p99.99( 99.90%)d 0.46( 0.03%) 0.0000 -0.0191 0.0175 0.0062 -0.0005 -0.2011 0.0020 -0.0045 -0.0011 -0.5572 0.0187 0.0040 0.0029 -0.8048 0.0006 0.0029 0.0031 0.0001 -0.0026 -0.0032 -0.0050 0.0119 -0.0034 -0.0097 -0.0002 -0.0052 -0.0030 52. (0.01360) BD*( 1) C 4- H 17 ( 38.46%) 0.6202* C 4 s( 28.14%)p 2.55( 71.81%)d 0.00( 0.05%) 0.0000 -0.5301 -0.0209 -0.0011 0.0002 0.4909 0.0154 0.0025 -0.0006 0.4777 0.0001 0.0007 -0.0010 -0.4987 0.0012 0.0004 0.0014 -0.0110 -0.0049 0.0107 0.0042 0.0127 0.0003 -0.0037 0.0026 0.0025 -0.0031 ( 61.54%) -0.7845* H 17 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0010 0.0013 -0.0137 -0.0152 0.0168 53. (0.02457) BD*( 1) C 5- C 6 ( 48.43%) 0.6959* C 5 s( 34.81%)p 1.87( 65.12%)d 0.00( 0.07%) 0.0000 -0.5900 0.0037 0.0032 0.0003 -0.4642 0.0044 0.0013 -0.0011 -0.4744 -0.0121 0.0007 -0.0019 0.4585 0.0139 -0.0008 0.0023 -0.0070 -0.0095 0.0139 0.0029 0.0170 -0.0005 -0.0037 0.0042 0.0047 -0.0044 ( 51.57%) -0.7181* C 6 s( 35.62%)p 1.80( 64.26%)d 0.00( 0.12%) 0.0000 -0.5967 0.0092 0.0024 0.0004 0.4944 -0.0244 0.0034 0.0002 0.4432 0.0102 0.0068 0.0017 -0.4483 -0.0008 -0.0060 -0.0016 -0.0135 -0.0068 0.0177 0.0028 0.0252 -0.0037 -0.0001 0.0005 0.0044 -0.0035 54. (0.03375) BD*( 1) C 5- C 8 ( 51.45%) 0.7173* C 5 s( 30.44%)p 2.28( 69.49%)d 0.00( 0.07%) 0.0000 -0.5517 -0.0039 -0.0042 -0.0009 0.8119 -0.0173 0.0054 0.0013 -0.1747 -0.0032 -0.0002 0.0001 -0.0689 -0.0013 0.0005 0.0002 0.0049 0.0043 0.0027 0.0007 0.0050 -0.0066 -0.0167 -0.0073 0.0155 -0.0007 ( 48.55%) -0.6968* C 8 s( 34.47%)p 1.90( 65.46%)d 0.00( 0.06%) 0.0000 -0.5871 -0.0094 -0.0003 0.0004 -0.7847 0.0117 -0.0082 0.0002 0.1851 -0.0132 0.0062 -0.0009 0.0637 -0.0075 0.0030 -0.0003 0.0070 0.0048 0.0045 0.0009 -0.0091 0.0056 -0.0095 -0.0089 0.0158 -0.0015 55. (0.01329) BD*( 1) C 6- H 7 ( 38.56%) 0.6210* C 6 s( 28.27%)p 2.54( 71.69%)d 0.00( 0.05%) 0.0000 -0.5313 -0.0212 -0.0014 0.0008 0.3283 0.0130 0.0019 -0.0007 -0.6611 -0.0065 -0.0023 0.0008 0.4145 0.0012 0.0013 -0.0004 0.0113 0.0026 -0.0052 -0.0041 0.0142 0.0008 0.0048 0.0051 0.0047 -0.0017 ( 61.44%) -0.7838* H 7 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0010 0.0012 -0.0095 0.0204 -0.0134 56. (0.01505) BD*( 1) C 8- C 9 ( 46.99%) 0.6855* C 8 s( 37.52%)p 1.66( 62.41%)d 0.00( 0.07%) 0.0000 -0.6123 0.0163 -0.0034 0.0001 0.2747 0.0123 0.0014 -0.0010 -0.6837 -0.0215 0.0016 -0.0042 -0.2836 -0.0137 0.0012 -0.0022 0.0119 0.0060 0.0054 0.0024 -0.0116 -0.0032 0.0032 0.0104 0.0142 -0.0032 ( 53.01%) -0.7280* C 9 s( 39.76%)p 1.51( 60.04%)d 0.01( 0.20%) 0.0000 -0.6302 0.0215 -0.0008 0.0001 -0.2656 0.0083 -0.0011 -0.0015 0.6803 -0.0129 0.0062 0.0054 0.2584 -0.0047 0.0029 0.0025 0.0190 0.0038 0.0081 0.0012 -0.0264 0.0016 0.0228 0.0026 0.0188 -0.0029 57. (0.04019) BD*( 2) C 8- C 9 ( 40.61%) 0.6373* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0049 -0.0001 -0.0018 -0.0003 -0.0223 0.0023 -0.0008 0.0002 -0.3943 0.0124 0.0024 0.0004 0.9182 -0.0142 -0.0051 -0.0011 0.0084 -0.0013 -0.0198 0.0029 0.0045 0.0053 0.0023 0.0027 0.0009 0.0054 ( 59.39%) -0.7706* C 9 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 -0.0054 0.0002 0.0011 0.0001 -0.0456 -0.0014 -0.0001 0.0001 -0.3743 -0.0039 0.0005 -0.0002 0.9255 0.0090 -0.0032 0.0006 -0.0019 -0.0009 0.0067 0.0030 -0.0241 0.0000 -0.0121 0.0001 -0.0202 0.0002 58. (0.05104) BD*( 1) C 8- C 12 ( 50.85%) 0.7131* C 8 s( 27.84%)p 2.59( 72.04%)d 0.00( 0.12%) 0.0000 -0.5276 -0.0069 0.0054 -0.0004 0.5545 0.0008 -0.0022 -0.0002 0.5843 -0.0035 -0.0007 0.0010 0.2673 0.0033 -0.0001 0.0009 -0.0221 -0.0074 -0.0124 -0.0024 -0.0142 0.0007 -0.0022 0.0027 0.0159 -0.0033 ( 49.15%) -0.7010* C 12 s( 41.64%)p 1.40( 58.32%)d 0.00( 0.04%) 0.0000 -0.6448 0.0260 0.0019 -0.0008 -0.5061 0.0276 -0.0062 -0.0021 -0.5089 0.0161 -0.0058 -0.0012 -0.2586 0.0065 -0.0032 -0.0009 -0.0172 -0.0043 -0.0096 -0.0011 -0.0036 -0.0023 0.0010 -0.0002 0.0032 0.0021 59. (0.00619) BD*( 1) C 9- H 10 ( 38.80%) 0.6229* C 9 s( 30.12%)p 2.32( 69.80%)d 0.00( 0.08%) 0.0000 -0.5487 -0.0081 0.0009 0.0000 0.8156 0.0071 -0.0016 -0.0022 -0.1761 0.0204 0.0048 0.0007 -0.0341 0.0082 0.0020 0.0001 0.0005 0.0037 -0.0032 0.0020 -0.0014 0.0022 -0.0235 -0.0025 0.0154 -0.0010 ( 61.20%) -0.7823* H 10 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0012 0.0003 -0.0261 0.0052 0.0010 60. (0.00603) BD*( 1) C 9- H 11 ( 38.85%) 0.6233* C 9 s( 30.04%)p 2.33( 69.89%)d 0.00( 0.08%) 0.0000 -0.5480 -0.0089 0.0000 -0.0001 -0.5108 -0.0209 -0.0026 0.0009 -0.6027 0.0117 0.0017 0.0017 -0.2721 0.0043 0.0009 0.0009 -0.0200 -0.0041 -0.0088 -0.0018 -0.0085 -0.0002 -0.0061 0.0032 0.0122 -0.0019 ( 61.15%) -0.7820* H 11 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0010 0.0004 0.0168 0.0178 0.0083 61. (0.03117) BD*( 1) C 12- O 13 ( 67.02%) 0.8186* C 12 s( 29.23%)p 2.42( 70.61%)d 0.01( 0.16%) 0.0000 0.5400 0.0265 0.0016 -0.0009 -0.8295 -0.0349 -0.0045 0.0013 0.0958 -0.0025 0.0000 -0.0006 0.0877 0.0024 0.0006 -0.0004 -0.0029 -0.0084 -0.0046 -0.0053 0.0005 -0.0015 0.0308 0.0113 -0.0184 -0.0043 ( 32.98%) -0.5743* O 13 s( 36.82%)p 1.71( 62.82%)d 0.01( 0.36%) 0.0000 0.6068 -0.0019 0.0036 -0.0002 0.7753 -0.0082 -0.0021 -0.0013 -0.1223 0.0033 -0.0043 0.0004 -0.1094 0.0020 -0.0020 0.0003 -0.0260 -0.0016 -0.0193 -0.0011 0.0084 -0.0006 0.0416 0.0023 -0.0281 -0.0008 62. (0.03293) BD*( 1) C 12- O 15 ( 67.12%) 0.8192* C 12 s( 28.94%)p 2.45( 70.90%)d 0.01( 0.16%) 0.0000 0.5375 0.0216 0.0033 -0.0004 0.2272 -0.0065 0.0009 0.0025 -0.7091 -0.0397 -0.0046 0.0046 -0.3904 -0.0227 -0.0033 0.0019 -0.0146 -0.0038 -0.0077 -0.0020 0.0261 0.0066 -0.0190 -0.0112 -0.0079 0.0017 ( 32.88%) -0.5734* O 15 s( 35.51%)p 1.81( 64.13%)d 0.01( 0.36%) 0.0000 0.5959 -0.0002 0.0025 -0.0003 -0.2184 0.0090 0.0008 -0.0005 0.6713 -0.0035 -0.0020 -0.0013 0.3779 -0.0019 -0.0017 -0.0008 -0.0138 -0.0006 -0.0078 -0.0002 0.0444 0.0018 -0.0358 -0.0026 -0.0116 0.0002 63. (0.00857) BD*( 1) O 13- H 14 ( 22.51%) 0.4745* O 13 s( 21.86%)p 3.56( 77.80%)d 0.02( 0.34%) 0.0000 -0.4676 0.0004 -0.0001 -0.0002 0.5116 -0.0221 -0.0061 0.0004 0.6326 0.0035 0.0036 0.0003 0.3400 0.0027 0.0020 0.0001 -0.0180 -0.0015 -0.0099 -0.0010 -0.0415 0.0016 0.0335 0.0003 0.0097 -0.0011 ( 77.49%) -0.8803* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0051 -0.0001 -0.0202 -0.0207 -0.0106 64. (0.01412) BD*( 1) O 15- H 16 ( 22.14%) 0.4705* O 15 s( 22.91%)p 3.35( 76.74%)d 0.02( 0.35%) 0.0000 -0.4786 0.0054 -0.0017 0.0001 -0.8659 0.0098 -0.0049 -0.0006 0.0845 -0.0177 -0.0074 0.0004 0.0997 -0.0096 -0.0050 0.0001 -0.0253 0.0013 -0.0087 0.0006 -0.0029 0.0017 -0.0438 -0.0004 0.0295 -0.0011 ( 77.86%) -0.8824* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0057 -0.0005 0.0314 -0.0056 -0.0044 65. (0.00584) RY ( 1) C 1 s( 0.06%)p99.99( 93.20%)d99.99( 6.74%) 0.0000 0.0222 -0.0044 -0.0044 -0.0068 -0.0205 -0.5365 0.0436 0.0472 -0.0171 -0.5757 -0.0196 0.0198 0.0173 0.5533 0.0004 -0.0261 -0.0183 0.2018 -0.0128 -0.1138 -0.0544 -0.0078 0.0193 -0.0482 -0.0348 0.0793 66. (0.00173) RY ( 2) C 1 s( 0.09%)p99.99( 99.35%)d 6.70( 0.57%) 0.0000 -0.0016 0.0277 0.0004 0.0089 -0.0345 0.7601 -0.2102 0.1309 0.0246 -0.5277 0.1150 -0.1006 -0.0099 0.2173 -0.0432 0.0406 0.0248 -0.0191 -0.0159 -0.0062 0.0251 0.0217 0.0319 0.0441 -0.0042 -0.0185 67. (0.00083) RY ( 3) C 1 s( 0.10%)p99.99( 81.97%)d99.99( 17.92%) 0.0000 -0.0012 -0.0088 0.0300 0.0079 0.0021 0.1488 0.0287 -0.0085 0.0055 0.4922 0.1866 -0.0241 0.0077 0.6673 0.2700 -0.0275 -0.2037 0.0360 -0.2493 0.0319 -0.0277 0.0593 0.0083 -0.0552 0.2229 -0.1273 68. (0.00048) RY ( 4) C 1 s( 51.91%)p 0.06( 2.93%)d 0.87( 45.16%) 0.0000 0.0046 0.7199 -0.0242 -0.0148 -0.0055 0.0654 0.0044 0.0879 -0.0066 0.0807 -0.0154 0.0692 0.0061 -0.0272 0.0031 -0.0703 -0.4137 0.2817 0.2721 -0.2157 0.1740 -0.1538 0.0647 -0.0798 -0.1078 0.0658 69. (0.00039) RY ( 5) C 1 s( 0.00%)p 1.00( 2.36%)d41.45( 97.64%) 0.0000 0.0007 0.0021 0.0014 0.0015 0.0008 0.0306 0.0210 0.0013 0.0039 0.0759 -0.0447 -0.0266 0.0048 0.1012 -0.0520 -0.0268 0.2307 0.1809 0.5534 0.2791 -0.2896 -0.1270 0.4604 0.1494 0.4109 0.0571 70. (0.00024) RY ( 6) C 1 s( 0.59%)p63.83( 37.79%)d99.99( 61.62%) 0.0000 -0.0015 0.0613 -0.0461 0.0051 0.0077 -0.0532 -0.3387 -0.3814 -0.0060 -0.0018 0.1047 0.2958 0.0024 0.0054 -0.0141 -0.1270 -0.0237 0.0747 0.0327 -0.2115 -0.0205 0.3617 0.0200 0.6319 -0.0077 -0.1823 71. (0.00009) RY ( 7) C 1 s( 1.78%)p12.13( 21.54%)d43.18( 76.68%) 72. (0.00004) RY ( 8) C 1 s( 25.74%)p 0.91( 23.41%)d 1.98( 50.85%) 73. (0.00003) RY ( 9) C 1 s( 14.01%)p 4.25( 59.54%)d 1.89( 26.45%) 74. (0.00001) RY (10) C 1 s( 4.33%)p13.10( 56.67%)d 9.02( 39.01%) 75. (0.00001) RY (11) C 1 s( 12.28%)p 2.97( 36.46%)d 4.17( 51.26%) 76. (0.00001) RY (12) C 1 s( 8.40%)p 5.64( 47.43%)d 5.26( 44.17%) 77. (0.00001) RY (13) C 1 s( 15.53%)p 1.76( 27.37%)d 3.68( 57.10%) 78. (0.00000) RY (14) C 1 s( 1.79%)p28.12( 50.46%)d26.61( 47.75%) 79. (0.00000) RY (15) C 1 s( 29.42%)p 0.81( 23.74%)d 1.59( 46.84%) 80. (0.00000) RY (16) C 1 s( 13.28%)p 3.21( 42.64%)d 3.32( 44.09%) 81. (0.00000) RY (17) C 1 s( 9.54%)p 2.31( 22.05%)d 7.17( 68.42%) 82. (0.00000) RY (18) C 1 s( 32.45%)p 1.16( 37.74%)d 0.92( 29.81%) 83. (0.00000) RY (19) C 1 s( 36.21%)p 0.56( 20.30%)d 1.20( 43.49%) 84. (0.00000) RY (20) C 1 s( 9.25%)p 7.00( 64.81%)d 2.80( 25.94%) 85. (0.00000) RY (21) C 1 s( 33.10%)p 1.21( 40.01%)d 0.81( 26.89%) 86. (0.00000) RY (22) C 1 s( 0.25%)p33.67( 8.44%)d99.99( 91.31%) 87. (0.00567) RY ( 1) C 2 s( 0.26%)p99.99( 92.97%)d25.98( 6.77%) 0.0000 -0.0207 0.0433 -0.0140 0.0102 0.0297 0.9382 -0.0248 -0.0527 -0.0059 -0.1986 -0.0099 0.0084 -0.0025 -0.0728 0.0115 0.0061 0.0189 0.0585 0.0203 -0.0130 0.0580 -0.1655 -0.0288 -0.1675 0.0354 0.0499 88. (0.00167) RY ( 2) C 2 s( 0.02%)p99.99( 99.59%)d22.17( 0.39%) 0.0000 0.0001 0.0049 0.0121 -0.0021 0.0048 -0.1080 0.0411 -0.0184 0.0341 -0.7461 0.2083 -0.1394 -0.0266 0.5688 -0.1613 0.1061 -0.0325 -0.0340 0.0269 0.0262 -0.0050 0.0001 -0.0123 -0.0092 -0.0033 -0.0016 89. (0.00077) RY ( 3) C 2 s( 0.05%)p99.99( 80.70%)d99.99( 19.25%) 0.0000 -0.0015 -0.0066 0.0202 -0.0006 0.0024 0.1540 0.0232 -0.0152 0.0065 0.4912 0.2003 -0.0415 0.0093 0.6638 0.2378 -0.0449 -0.2337 0.0916 -0.3074 0.1370 0.0538 -0.0383 -0.0634 0.0369 0.0799 0.0129 90. (0.00045) RY ( 4) C 2 s( 41.39%)p 0.05( 1.97%)d 1.37( 56.64%) 0.0000 0.0060 0.6433 -0.0073 -0.0022 -0.0084 0.0746 0.0112 0.1085 0.0028 0.0189 0.0219 -0.0135 0.0034 0.0231 -0.0098 -0.0229 0.2144 -0.1229 0.0047 -0.0143 -0.1347 0.1644 -0.5496 0.3077 0.0164 -0.2510 91. (0.00039) RY ( 5) C 2 s( 3.30%)p 0.22( 0.73%)d29.05( 95.97%) 0.0000 0.0005 0.1805 0.0194 -0.0094 -0.0035 0.0093 -0.0285 0.0340 -0.0032 -0.0384 -0.0213 -0.0214 -0.0066 -0.0417 0.0272 0.0175 -0.1236 -0.1027 0.0408 -0.0229 -0.3183 -0.0471 0.2936 0.2424 0.7845 0.2603 92. (0.00030) RY ( 6) C 2 s( 0.05%)p99.99( 51.41%)d99.99( 48.54%) 0.0000 0.0000 -0.0095 0.0188 -0.0036 -0.0015 0.0213 0.0791 0.0561 -0.0117 0.0722 0.4203 0.3637 0.0088 -0.0658 -0.3306 -0.2761 -0.0140 -0.5240 0.0182 0.4116 -0.0121 -0.0508 0.0293 -0.1877 0.0314 -0.0335 93. (0.00008) RY ( 7) C 2 s( 2.90%)p 8.46( 24.54%)d25.01( 72.56%) 94. (0.00004) RY ( 8) C 2 s( 37.85%)p 0.46( 17.44%)d 1.18( 44.72%) 95. (0.00003) RY ( 9) C 2 s( 5.81%)p12.17( 70.63%)d 4.06( 23.56%) 96. (0.00002) RY (10) C 2 s( 45.53%)p 0.70( 31.64%)d 0.50( 22.83%) 97. (0.00001) RY (11) C 2 s( 0.16%)p63.08( 10.23%)d99.99( 89.61%) 98. (0.00001) RY (12) C 2 s( 6.04%)p 8.44( 50.99%)d 7.11( 42.96%) 99. (0.00000) RY (13) C 2 s( 6.46%)p 6.57( 42.42%)d 7.92( 51.12%) 100. (0.00000) RY (14) C 2 s( 10.77%)p 2.24( 24.08%)d 6.05( 65.15%) 101. (0.00000) RY (15) C 2 s( 28.36%)p 1.35( 38.35%)d 1.17( 33.29%) 102. (0.00000) RY (16) C 2 s( 2.04%)p32.09( 65.38%)d15.99( 32.58%) 103. (0.00000) RY (17) C 2 s( 8.43%)p 2.20( 18.57%)d 8.66( 73.00%) 104. (0.00000) RY (18) C 2 s( 15.98%)p 2.76( 44.15%)d 2.49( 39.87%) 105. (0.00000) RY (19) C 2 s( 73.67%)p 0.05( 3.55%)d 0.31( 22.78%) 106. (0.00000) RY (20) C 2 s( 0.09%)p99.99( 29.63%)d99.99( 70.28%) 107. (0.00000) RY (21) C 2 s( 3.76%)p13.61( 51.19%)d11.98( 45.05%) 108. (0.00000) RY (22) C 2 s( 7.21%)p 6.94( 50.04%)d 5.93( 42.75%) 109. (0.00602) RY ( 1) C 3 s( 0.06%)p99.99( 93.37%)d99.99( 6.57%) 0.0000 0.0223 -0.0054 -0.0007 -0.0088 -0.0155 -0.3217 0.0290 0.0330 0.0244 0.7584 -0.0015 -0.0382 -0.0150 -0.5001 0.0035 0.0214 -0.0145 -0.1120 -0.0270 0.1423 -0.0523 -0.0326 0.0196 -0.1584 -0.0295 0.0429 110. (0.00182) RY ( 2) C 3 s( 0.20%)p99.99( 99.11%)d 3.48( 0.69%) 0.0000 -0.0015 0.0366 0.0221 0.0125 -0.0401 0.8613 -0.2199 0.1460 -0.0096 0.1281 -0.0359 0.0425 0.0152 -0.3857 0.0803 -0.0543 -0.0325 -0.0125 0.0194 0.0120 0.0268 0.0197 0.0063 0.0573 -0.0076 -0.0260 111. (0.00089) RY ( 3) C 3 s( 0.04%)p99.99( 84.36%)d99.99( 15.60%) 0.0000 0.0014 0.0184 -0.0057 0.0011 -0.0014 -0.2070 -0.0338 0.0124 -0.0075 -0.5219 -0.1903 0.0149 -0.0120 -0.6566 -0.2413 0.0312 0.1066 -0.0067 0.1691 -0.0169 -0.1036 0.0284 0.1966 -0.0816 0.2083 -0.1247 112. (0.00049) RY ( 4) C 3 s( 51.94%)p 0.06( 2.88%)d 0.87( 45.18%) 0.0000 0.0058 0.7201 -0.0299 0.0018 -0.0044 0.0233 0.0078 0.0730 0.0087 -0.0691 0.0228 -0.0969 -0.0069 0.0563 0.0273 0.0639 0.3103 -0.1157 -0.2154 0.2277 0.2536 -0.2340 0.2566 -0.2118 -0.1181 0.0133 113. (0.00039) RY ( 5) C 3 s( 1.21%)p 0.64( 0.77%)d81.17( 98.02%) 0.0000 -0.0031 0.1065 -0.0127 -0.0239 0.0035 0.0023 -0.0645 -0.0150 0.0067 -0.0245 0.0163 -0.0176 0.0077 0.0086 0.0187 0.0401 -0.4671 -0.2519 -0.5459 -0.2632 -0.0395 0.0783 0.1457 -0.1175 0.5139 0.1562 114. (0.00024) RY ( 6) C 3 s( 0.51%)p71.36( 36.30%)d99.99( 63.19%) 0.0000 0.0015 -0.0444 0.0539 -0.0145 -0.0097 0.0492 0.3225 0.4369 -0.0010 -0.0021 -0.0098 0.1498 0.0041 0.0010 -0.0847 -0.1892 -0.0569 0.4712 0.0180 -0.2188 -0.0019 -0.3246 -0.0414 -0.4337 0.0600 0.2444 115. (0.00009) RY ( 7) C 3 s( 2.33%)p11.16( 26.01%)d30.74( 71.66%) 116. (0.00005) RY ( 8) C 3 s( 16.65%)p 1.29( 21.49%)d 3.71( 61.85%) 117. (0.00003) RY ( 9) C 3 s( 30.81%)p 1.41( 43.32%)d 0.84( 25.87%) 118. (0.00003) RY (10) C 3 s( 7.75%)p 4.64( 35.97%)d 7.26( 56.28%) 119. (0.00001) RY (11) C 3 s( 22.87%)p 0.97( 22.29%)d 2.40( 54.84%) 120. (0.00001) RY (12) C 3 s( 12.97%)p 4.19( 54.31%)d 2.52( 32.72%) 121. (0.00001) RY (13) C 3 s( 29.12%)p 1.33( 38.80%)d 1.10( 32.09%) 122. (0.00000) RY (14) C 3 s( 28.54%)p 0.81( 23.06%)d 1.70( 48.40%) 123. (0.00000) RY (15) C 3 s( 4.45%)p12.05( 53.65%)d 9.42( 41.90%) 124. (0.00000) RY (16) C 3 s( 19.53%)p 2.08( 40.54%)d 2.04( 39.93%) 125. (0.00000) RY (17) C 3 s( 54.72%)p 0.21( 11.54%)d 0.62( 33.74%) 126. (0.00000) RY (18) C 3 s( 1.98%)p25.30( 50.18%)d24.12( 47.83%) 127. (0.00000) RY (19) C 3 s( 4.50%)p 9.37( 42.21%)d11.83( 53.29%) 128. (0.00000) RY (20) C 3 s( 7.15%)p 6.23( 44.53%)d 6.75( 48.31%) 129. (0.00000) RY (21) C 3 s( 1.49%)p21.03( 31.25%)d45.28( 67.27%) 130. (0.00000) RY (22) C 3 s( 1.29%)p34.20( 44.27%)d42.05( 54.43%) 131. (0.00558) RY ( 1) C 4 s( 0.57%)p99.99( 93.38%)d10.56( 6.04%) 0.0000 0.0180 0.0597 0.0424 -0.0063 0.0191 -0.6548 0.0310 -0.0236 0.0144 -0.4917 -0.0170 -0.0161 -0.0123 0.5084 0.0404 0.0170 -0.0151 0.1930 -0.0099 -0.1213 -0.0257 -0.0211 0.0131 -0.0397 -0.0265 0.0678 132. (0.00162) RY ( 2) C 4 s( 0.54%)p99.99( 94.37%)d 9.42( 5.09%) 0.0000 -0.0135 0.0667 -0.0214 0.0176 -0.0188 -0.6927 -0.2377 0.0970 0.0258 0.4956 0.1619 -0.0383 -0.0035 -0.3514 0.0080 0.0042 0.0999 -0.0837 0.0507 0.0518 0.0529 -0.1082 -0.0745 -0.0769 0.0518 0.0027 133. (0.00138) RY ( 3) C 4 s( 0.32%)p99.99( 83.92%)d49.57( 15.76%) 0.0000 0.0031 -0.0324 0.0436 0.0147 -0.0073 0.0568 -0.0935 0.0186 0.0027 0.5631 -0.2426 -0.0196 -0.0045 0.6280 -0.2371 0.0005 -0.0363 0.1274 0.0304 0.1303 -0.0874 -0.0661 0.1254 0.0374 0.3044 -0.0198 134. (0.00069) RY ( 4) C 4 s( 35.81%)p 0.22( 8.01%)d 1.57( 56.18%) 0.0000 0.0092 0.5926 -0.0823 0.0083 0.0174 0.0666 -0.0430 -0.0952 0.0113 -0.0717 -0.1930 -0.0337 0.0064 -0.1390 -0.0371 0.0096 0.0112 0.1771 0.6281 -0.0724 0.0883 -0.2122 0.2435 0.0824 0.0597 0.0899 135. (0.00053) RY ( 5) C 4 s( 13.64%)p 0.77( 10.51%)d 5.56( 75.86%) 0.0000 0.0028 0.3493 -0.1181 0.0195 0.0005 0.0718 -0.0373 -0.0608 -0.0003 0.1995 0.0762 0.0124 -0.0035 0.0866 0.1858 0.0837 -0.6324 0.1927 -0.2828 -0.2126 0.2713 -0.0521 -0.2060 -0.2174 -0.1706 -0.0343 136. (0.00022) RY ( 6) C 4 s( 5.31%)p 7.87( 41.79%)d 9.97( 52.90%) 0.0000 0.0081 0.2046 -0.1005 0.0325 0.0140 0.0441 -0.0591 -0.4545 0.0007 -0.0868 0.1872 0.3456 0.0003 0.1626 0.0045 -0.1314 0.1626 -0.3934 -0.0835 0.3276 0.0782 -0.2445 0.0012 -0.3951 0.1047 -0.0218 137. (0.00019) RY ( 7) C 4 s( 9.84%)p 5.10( 50.19%)d 4.06( 39.98%) 0.0000 -0.0137 0.2518 0.1863 0.0073 0.0164 0.0829 -0.2579 -0.0981 -0.0146 -0.0511 0.4818 -0.1546 0.0043 0.0703 -0.3759 0.1159 -0.1332 -0.0441 0.1195 0.0369 -0.4760 0.2072 -0.2793 0.0847 -0.0650 0.0740 138. (0.00014) RY ( 8) C 4 s( 17.75%)p 0.53( 9.43%)d 4.10( 72.82%) 0.0000 0.0250 0.3425 0.2043 0.1336 0.0187 0.0868 -0.0246 0.1880 0.0107 -0.0383 0.0294 -0.0306 -0.0054 0.1359 0.1581 0.0603 0.3739 -0.1317 -0.1553 -0.1150 0.3040 -0.0505 -0.4465 0.3621 0.2684 -0.1905 139. (0.00011) RY ( 9) C 4 s( 27.95%)p 1.71( 47.79%)d 0.87( 24.27%) 0.0000 0.0034 -0.1346 0.5112 -0.0035 -0.0003 0.0578 -0.5474 -0.1527 -0.0073 -0.0505 -0.3836 0.0234 -0.0068 -0.0281 0.0105 -0.0158 0.0316 0.0399 -0.0056 0.0752 0.1493 -0.1408 -0.1461 -0.0449 -0.3548 0.2076 140. (0.00004) RY (10) C 4 s( 8.45%)p 6.44( 54.43%)d 4.40( 37.12%) 141. (0.00003) RY (11) C 4 s( 17.33%)p 1.16( 20.18%)d 3.61( 62.49%) 142. (0.00002) RY (12) C 4 s( 2.88%)p13.57( 39.03%)d20.20( 58.09%) 143. (0.00002) RY (13) C 4 s( 24.07%)p 1.86( 44.72%)d 1.30( 31.22%) 144. (0.00001) RY (14) C 4 s( 12.63%)p 2.01( 25.41%)d 4.91( 61.97%) 145. (0.00001) RY (15) C 4 s( 4.08%)p 9.33( 38.11%)d14.15( 57.81%) 146. (0.00000) RY (16) C 4 s( 7.71%)p 5.93( 45.75%)d 6.03( 46.53%) 147. (0.00000) RY (17) C 4 s( 17.12%)p 1.95( 33.45%)d 2.89( 49.43%) 148. (0.00000) RY (18) C 4 s( 5.77%)p 9.53( 55.00%)d 6.80( 39.23%) 149. (0.00000) RY (19) C 4 s( 32.02%)p 1.01( 32.44%)d 1.11( 35.54%) 150. (0.00000) RY (20) C 4 s( 12.84%)p 3.22( 41.30%)d 3.57( 45.86%) 151. (0.00000) RY (21) C 4 s( 41.49%)p 0.70( 29.00%)d 0.71( 29.51%) 152. (0.00000) RY (22) C 4 s( 2.00%)p 1.01( 2.02%)d47.93( 95.98%) 153. (0.00701) RY ( 1) C 5 s( 2.55%)p35.95( 91.62%)d 2.29( 5.83%) 0.0000 0.0023 0.1584 0.0163 0.0112 -0.0132 -0.7794 -0.0846 0.0286 0.0105 0.4907 -0.0013 -0.0055 0.0116 0.2433 0.0175 -0.0003 0.0485 -0.0035 0.0204 -0.0399 0.0582 -0.1259 -0.0547 -0.1705 0.0346 0.0379 154. (0.00470) RY ( 2) C 5 s( 4.33%)p20.53( 88.99%)d 1.54( 6.67%) 0.0000 0.0109 0.1788 -0.1052 0.0126 -0.0129 -0.5015 0.0899 0.0281 -0.0053 -0.7067 0.0266 -0.0044 -0.0081 -0.3551 -0.0544 -0.0134 -0.0386 0.1851 -0.0113 0.0536 0.0529 -0.1403 -0.0563 -0.0116 0.0397 0.0249 155. (0.00188) RY ( 3) C 5 s( 1.72%)p53.12( 91.54%)d 3.91( 6.74%) 0.0000 0.0027 0.1282 -0.0253 -0.0118 0.0026 0.0380 0.0674 0.0029 0.0126 -0.3885 0.2005 -0.0048 -0.0141 0.8445 -0.0573 0.0384 0.1101 0.0655 -0.1014 -0.1515 0.0320 -0.0026 0.0335 0.0676 0.1044 0.0105 156. (0.00086) RY ( 4) C 5 s( 48.18%)p 0.20( 9.63%)d 0.88( 42.19%) 0.0000 0.0075 0.6916 -0.0565 -0.0148 0.0092 0.1370 -0.1543 -0.1385 0.0098 0.0517 -0.0458 0.0717 0.0161 -0.0797 0.1334 0.0015 0.2697 -0.0953 0.0870 -0.0607 0.0878 0.0617 -0.4123 0.2554 -0.0678 -0.2784 157. (0.00066) RY ( 5) C 5 s( 9.20%)p 1.65( 15.22%)d 8.21( 75.58%) 0.0000 0.0064 0.2326 -0.1937 -0.0193 -0.0035 0.0469 0.2171 0.0076 -0.0046 0.0801 -0.2193 0.0190 -0.0028 -0.0197 0.2178 -0.0062 -0.1591 -0.1261 0.0448 0.0523 -0.2190 -0.1125 0.2040 0.1811 0.7402 0.1642 158. (0.00052) RY ( 6) C 5 s( 2.57%)p 9.41( 24.14%)d28.56( 73.29%) 0.0000 -0.0009 -0.0394 0.1514 -0.0343 -0.0004 -0.1065 -0.0286 -0.0749 0.0068 -0.1397 0.1357 -0.2530 -0.0141 0.0136 -0.2508 0.2416 0.2261 -0.5922 0.4009 0.2820 -0.2768 0.0867 0.0262 -0.0443 0.0517 -0.0374 159. (0.00034) RY ( 7) C 5 s( 8.63%)p 2.60( 22.46%)d 7.98( 68.90%) 0.0000 0.0016 0.2524 -0.1454 -0.0384 0.0075 0.1978 -0.0125 0.0923 0.0067 -0.0457 0.0094 -0.0779 0.0002 0.0497 0.3734 0.1631 0.0098 -0.0518 0.2016 0.2325 0.3006 -0.3438 0.3188 -0.4892 -0.2011 0.0393 160. (0.00029) RY ( 8) C 5 s( 9.55%)p 5.62( 53.70%)d 3.85( 36.75%) 0.0000 -0.0078 0.2159 0.2197 0.0233 0.0073 0.0309 -0.5498 0.1128 -0.0081 -0.0082 0.3585 0.2359 0.0061 -0.1555 -0.0721 -0.0853 0.1185 0.1214 0.0757 -0.2142 -0.1654 0.0525 0.4671 0.0135 0.1141 0.1601 161. (0.00025) RY ( 9) C 5 s( 6.98%)p 5.53( 38.62%)d 7.80( 54.40%) 0.0000 0.0017 -0.0060 0.2638 -0.0119 -0.0018 0.0010 0.3852 -0.0675 -0.0059 -0.0521 -0.4132 0.1832 0.0000 -0.0187 -0.0158 -0.1599 0.4478 0.0606 0.3265 -0.4061 -0.0554 -0.0176 0.1298 -0.1461 -0.0937 0.1337 162. (0.00022) RY (10) C 5 s( 4.37%)p 7.02( 30.71%)d14.85( 64.92%) 0.0000 -0.0015 -0.0513 0.2026 0.0070 0.0006 -0.0675 -0.2656 0.0005 -0.0071 -0.1546 -0.3867 -0.1106 0.0041 -0.0280 0.2052 0.0579 0.2769 -0.3220 -0.6450 -0.0081 0.0767 0.1012 0.1272 -0.1157 0.0782 -0.0305 163. (0.00019) RY (11) C 5 s( 21.71%)p 0.49( 10.67%)d 3.11( 67.61%) 0.0000 -0.0213 0.3815 0.2632 -0.0428 -0.0026 0.0263 0.2876 -0.1150 0.0034 0.0359 0.0650 -0.0042 0.0012 0.0164 0.0481 0.0447 -0.2295 0.1243 -0.2851 0.1621 -0.5606 0.1907 -0.0030 -0.2705 -0.2522 0.1142 164. (0.00012) RY (12) C 5 s( 6.56%)p 9.08( 59.56%)d 5.16( 33.87%) 0.0000 0.0074 0.2372 0.0301 0.0918 0.0029 0.1810 0.1567 -0.1807 -0.0004 0.1316 0.1079 -0.1823 0.0106 -0.1317 -0.6523 -0.0232 0.0343 -0.0619 -0.2612 -0.1029 0.3029 -0.2387 -0.0039 -0.2208 0.1855 0.1518 165. (0.00004) RY (13) C 5 s( 13.08%)p 3.20( 41.90%)d 3.44( 45.01%) 166. (0.00003) RY (14) C 5 s( 15.34%)p 2.40( 36.79%)d 3.12( 47.87%) 167. (0.00002) RY (15) C 5 s( 1.31%)p22.11( 28.86%)d53.51( 69.84%) 168. (0.00002) RY (16) C 5 s( 64.62%)p 0.23( 14.78%)d 0.32( 20.61%) 169. (0.00001) RY (17) C 5 s( 11.16%)p 5.14( 57.34%)d 2.82( 31.50%) 170. (0.00001) RY (18) C 5 s( 26.66%)p 1.19( 31.80%)d 1.56( 41.54%) 171. (0.00000) RY (19) C 5 s( 7.53%)p 2.22( 16.68%)d10.07( 75.79%) 172. (0.00000) RY (20) C 5 s( 23.53%)p 0.53( 12.58%)d 2.71( 63.88%) 173. (0.00000) RY (21) C 5 s( 8.37%)p 5.63( 47.13%)d 5.32( 44.50%) 174. (0.00000) RY (22) C 5 s( 2.11%)p35.69( 75.44%)d10.62( 22.45%) 175. (0.00576) RY ( 1) C 6 s( 0.72%)p99.99( 93.21%)d 8.49( 6.07%) 0.0000 0.0194 0.0762 0.0309 -0.0043 0.0132 -0.4967 0.0468 -0.0124 -0.0244 0.7171 0.0140 0.0271 0.0124 -0.4069 -0.0343 -0.0168 -0.0051 -0.1206 -0.0122 0.1329 -0.0260 -0.0502 0.0112 -0.1538 -0.0158 0.0330 176. (0.00186) RY ( 2) C 6 s( 1.46%)p64.00( 93.67%)d 3.32( 4.86%) 0.0000 -0.0111 0.1044 -0.0479 0.0362 -0.0267 -0.7700 -0.2134 0.0852 -0.0116 -0.2135 -0.0486 -0.0056 0.0113 0.4911 0.0253 -0.0185 0.0479 0.1090 0.0522 -0.0781 0.0444 -0.0873 -0.1221 0.0028 0.0327 0.0065 177. (0.00113) RY ( 3) C 6 s( 0.54%)p99.99( 83.46%)d29.54( 16.00%) 0.0000 0.0017 0.0541 -0.0460 -0.0192 0.0003 0.2723 0.0077 -0.0023 -0.0081 0.5125 -0.1594 0.0117 -0.0122 0.6347 -0.2626 -0.0131 0.1146 0.0469 -0.0063 0.1700 0.1053 -0.0426 -0.0470 0.0297 -0.3157 -0.0082 178. (0.00057) RY ( 4) C 6 s( 53.97%)p 0.13( 7.12%)d 0.72( 38.91%) 0.0000 0.0085 0.7281 -0.0903 0.0371 0.0118 0.0679 -0.0089 -0.1343 -0.0083 -0.1701 0.0898 0.0693 0.0038 -0.0545 -0.0467 -0.0367 0.3479 -0.1491 -0.1460 0.1395 0.2147 -0.2027 0.2721 -0.2038 0.0295 -0.0372 179. (0.00044) RY ( 5) C 6 s( 1.21%)p 7.63( 9.24%)d73.88( 89.54%) 0.0000 -0.0053 0.0866 -0.0218 -0.0641 0.0029 0.0371 0.0089 0.0358 0.0077 0.0924 0.0098 0.0757 0.0067 0.1892 0.1978 0.0182 -0.4046 -0.2472 -0.7325 -0.1040 0.0595 0.0262 -0.0834 0.0020 0.2134 0.2580 180. (0.00024) RY ( 6) C 6 s( 18.20%)p 1.13( 20.51%)d 3.37( 61.29%) 0.0000 0.0146 0.3856 -0.0445 0.1764 0.0183 0.0516 0.1420 -0.3372 -0.0097 0.0829 0.0275 -0.0842 0.0087 -0.1157 -0.1666 0.1104 -0.1531 0.2574 0.1092 -0.3240 0.0606 -0.0834 -0.5445 0.2942 0.0752 0.0841 181. (0.00020) RY ( 7) C 6 s( 7.51%)p 3.13( 23.49%)d 9.19( 69.00%) 0.0000 0.0037 0.2158 0.1113 0.1268 0.0070 0.0173 0.1096 0.4020 -0.0064 0.0016 0.0996 0.1265 0.0041 0.0417 0.0365 -0.1787 0.1138 -0.3994 0.0859 0.2510 -0.1644 0.2598 -0.3314 0.3761 0.1630 -0.2735 182. (0.00016) RY ( 8) C 6 s( 4.32%)p12.44( 53.81%)d 9.68( 41.86%) 0.0000 -0.0153 0.1999 0.0488 0.0255 0.0181 0.0991 -0.3915 -0.1538 0.0045 0.1202 -0.3529 0.1318 -0.0117 -0.0298 0.4373 -0.0489 0.2306 0.2423 -0.0826 -0.0453 -0.4997 0.2110 -0.0290 0.0122 -0.0341 0.0386 183. (0.00007) RY ( 9) C 6 s( 10.83%)p 5.04( 54.61%)d 3.19( 34.56%) 184. (0.00004) RY (10) C 6 s( 22.62%)p 2.05( 46.41%)d 1.37( 30.97%) 185. (0.00003) RY (11) C 6 s( 13.05%)p 4.10( 53.44%)d 2.57( 33.51%) 186. (0.00002) RY (12) C 6 s( 21.87%)p 1.13( 24.63%)d 2.45( 53.50%) 187. (0.00001) RY (13) C 6 s( 33.48%)p 0.39( 13.02%)d 1.60( 53.50%) 188. (0.00001) RY (14) C 6 s( 19.49%)p 2.10( 40.96%)d 2.03( 39.55%) 189. (0.00001) RY (15) C 6 s( 6.59%)p 6.98( 45.97%)d 7.20( 47.44%) 190. (0.00000) RY (16) C 6 s( 14.69%)p 2.09( 30.72%)d 3.72( 54.59%) 191. (0.00000) RY (17) C 6 s( 14.48%)p 2.15( 31.11%)d 3.76( 54.41%) 192. (0.00000) RY (18) C 6 s( 2.39%)p14.52( 34.63%)d26.41( 62.99%) 193. (0.00000) RY (19) C 6 s( 6.42%)p 3.90( 25.02%)d10.68( 68.56%) 194. (0.00000) RY (20) C 6 s( 4.14%)p 8.25( 34.14%)d14.92( 61.72%) 195. (0.00000) RY (21) C 6 s( 7.51%)p 9.19( 69.00%)d 3.13( 23.49%) 196. (0.00000) RY (22) C 6 s( 34.64%)p 0.35( 12.01%)d 1.54( 53.35%) 197. (0.00076) RY ( 1) H 7 s( 95.26%)p 0.05( 4.74%) 0.0065 0.9753 -0.0371 -0.0818 0.1863 -0.0771 198. (0.00025) RY ( 2) H 7 s( 61.75%)p 0.62( 38.25%) -0.0147 0.1567 0.7699 0.2421 -0.3879 0.4164 199. (0.00013) RY ( 3) H 7 s( 1.08%)p92.01( 98.92%) -0.0025 0.0632 0.0822 -0.1036 -0.6635 -0.7337 200. (0.00005) RY ( 4) H 7 s( 3.93%)p24.47( 96.07%) 201. (0.00002) RY ( 5) H 7 s( 38.05%)p 1.63( 61.95%) 202. (0.00604) RY ( 1) C 8 s( 0.21%)p99.99( 95.64%)d19.64( 4.15%) 0.0000 -0.0039 0.0135 0.0438 0.0001 -0.0068 -0.5788 0.0132 0.0361 -0.0120 -0.5073 -0.0178 0.0352 0.0138 0.6004 0.0131 0.0030 -0.0318 -0.1495 0.0341 0.0270 -0.0019 -0.0746 -0.0556 0.0731 -0.0116 -0.0456 203. (0.00557) RY ( 2) C 8 s( 0.21%)p99.99( 93.94%)d28.39( 5.85%) 0.0000 0.0214 0.0359 -0.0168 -0.0055 0.0067 0.7050 0.0530 -0.0205 0.0065 -0.6325 0.0317 -0.0446 0.0137 0.1857 0.0112 -0.0361 0.0205 0.0270 0.0642 0.0713 -0.0515 0.0414 0.0794 -0.1783 -0.0666 0.0355 204. (0.00201) RY ( 3) C 8 s( 5.91%)p14.22( 84.07%)d 1.69( 10.02%) 0.0000 0.0125 0.2376 0.0456 -0.0202 -0.0044 -0.2084 0.1645 0.1315 0.0158 -0.4946 -0.0295 -0.0979 0.0014 -0.7048 -0.0151 -0.0260 -0.0408 -0.2004 -0.0660 -0.1008 0.1031 -0.0722 0.0030 0.1655 -0.0194 0.0149 205. (0.00084) RY ( 4) C 8 s( 54.71%)p 0.32( 17.28%)d 0.51( 28.01%) 0.0000 -0.0002 0.7373 0.0589 0.0059 -0.0006 0.0766 -0.1987 0.0173 0.0151 0.0971 0.0415 -0.2830 0.0108 0.1417 0.0199 -0.1230 0.0794 0.2493 0.1816 0.0471 0.1820 -0.1244 -0.2980 0.1886 0.0318 -0.0495 206. (0.00065) RY ( 5) C 8 s( 0.76%)p30.01( 22.76%)d99.99( 76.48%) 0.0000 0.0062 0.0619 -0.0242 -0.0559 -0.0009 0.0967 -0.4092 0.0327 -0.0101 -0.0369 0.1198 0.1431 -0.0173 0.0362 -0.0855 0.0672 -0.1519 -0.2774 -0.5976 -0.0407 0.3134 0.0517 -0.2644 -0.1992 0.3081 -0.0239 207. (0.00035) RY ( 6) C 8 s( 19.46%)p 2.37( 46.02%)d 1.77( 34.52%) 0.0000 -0.0177 0.3162 0.2956 0.0829 -0.0139 0.0521 0.5943 -0.0814 -0.0029 0.1925 0.1433 0.0199 -0.0066 0.1933 0.0458 -0.0055 -0.2036 -0.1146 -0.3542 -0.1143 0.1477 -0.0999 0.2557 -0.1147 -0.1811 0.0944 208. (0.00027) RY ( 7) C 8 s( 13.06%)p 1.02( 13.37%)d 5.64( 73.57%) 0.0000 -0.0076 -0.1488 0.3260 -0.0453 -0.0003 -0.0530 -0.0711 -0.0576 -0.0148 -0.0911 -0.3222 0.0398 -0.0004 -0.0622 -0.0690 -0.0051 -0.4951 0.4320 -0.0128 -0.0957 0.0955 0.1017 -0.3472 -0.1338 -0.3160 0.1920 209. (0.00024) RY ( 8) C 8 s( 6.00%)p 1.53( 9.17%)d14.14( 84.83%) 0.0000 0.0139 0.2411 0.0356 0.0197 -0.0027 -0.1575 0.0480 -0.0044 0.0003 -0.0714 -0.1323 0.1025 0.0024 -0.0655 -0.1617 0.0322 -0.2038 0.3578 0.0422 0.1971 -0.0812 0.2618 0.3858 -0.3019 0.5069 -0.2571 210. (0.00017) RY ( 9) C 8 s( 15.42%)p 2.31( 35.69%)d 3.17( 48.90%) 0.0000 -0.0119 0.0817 0.3817 -0.0409 0.0057 -0.0801 -0.3157 -0.3772 0.0095 -0.0177 -0.2929 0.0588 -0.0005 -0.0758 0.0332 0.1094 0.4258 -0.1368 0.0250 0.2114 0.2247 -0.0622 0.2962 -0.2162 -0.1999 0.1217 211. (0.00013) RY (10) C 8 s( 22.26%)p 1.57( 34.92%)d 1.92( 42.82%) 0.0000 0.0097 0.1758 0.4374 -0.0176 -0.0035 0.1564 -0.0508 0.1973 -0.0069 0.0640 -0.1415 0.4654 0.0066 0.0245 0.0804 0.1880 -0.0227 -0.2915 0.2922 -0.3332 -0.2923 0.0280 -0.1240 0.0788 0.1608 -0.1125 212. (0.00012) RY (11) C 8 s( 0.13%)p99.99( 37.97%)d99.99( 61.90%) 0.0000 0.0049 0.0045 0.0306 0.0182 0.0009 0.0147 0.2166 0.2655 0.0052 0.0083 -0.4752 -0.1520 -0.0046 0.0290 0.0838 0.0722 0.4040 0.1352 -0.4468 0.0864 -0.2967 -0.0711 -0.2601 -0.1129 -0.0152 -0.2381 213. (0.00008) RY (12) C 8 s( 10.66%)p 1.90( 20.27%)d 6.48( 69.07%) 214. (0.00005) RY (13) C 8 s( 2.04%)p17.40( 35.50%)d30.60( 62.46%) 215. (0.00004) RY (14) C 8 s( 14.44%)p 2.37( 34.24%)d 3.56( 51.33%) 216. (0.00003) RY (15) C 8 s( 3.54%)p13.18( 46.70%)d14.04( 49.75%) 217. (0.00002) RY (16) C 8 s( 7.83%)p 7.62( 59.60%)d 4.16( 32.57%) 218. (0.00001) RY (17) C 8 s( 27.57%)p 1.01( 27.96%)d 1.61( 44.47%) 219. (0.00001) RY (18) C 8 s( 31.14%)p 0.86( 26.69%)d 1.35( 42.17%) 220. (0.00000) RY (19) C 8 s( 42.86%)p 0.33( 14.07%)d 1.00( 43.07%) 221. (0.00000) RY (20) C 8 s( 7.60%)p 0.42( 3.21%)d11.73( 89.19%) 222. (0.00000) RY (21) C 8 s( 5.79%)p14.01( 81.15%)d 2.25( 13.06%) 223. (0.00000) RY (22) C 8 s( 8.58%)p 6.98( 59.90%)d 3.68( 31.53%) 224. (0.00393) RY ( 1) C 9 s( 0.01%)p 1.00( 96.71%)d 0.03( 3.28%) 0.0000 0.0017 0.0009 0.0066 -0.0052 -0.0194 0.9158 -0.0161 0.0206 -0.0103 0.3219 0.0148 -0.0052 -0.0040 0.1514 0.0216 -0.0040 0.0181 0.1223 0.0225 0.0417 -0.0073 0.0406 0.0148 -0.1137 -0.0056 0.0206 225. (0.00058) RY ( 2) C 9 s( 31.81%)p 1.76( 55.97%)d 0.38( 12.22%) 0.0000 -0.0053 0.5599 0.0664 -0.0111 0.0020 0.1485 0.0660 -0.0433 -0.0108 -0.5636 -0.1144 0.1351 -0.0113 0.3831 -0.1672 0.0858 -0.0473 0.0796 -0.1142 0.0474 0.1138 0.0047 -0.2558 0.0998 -0.0319 0.0949 226. (0.00046) RY ( 3) C 9 s( 13.64%)p 5.86( 79.86%)d 0.48( 6.50%) 0.0000 -0.0062 0.3685 0.0211 -0.0078 0.0074 0.1482 0.1474 -0.0521 -0.0149 -0.0353 -0.2185 0.1306 0.0003 -0.8234 0.0812 0.0362 -0.1822 0.0815 -0.0460 0.0685 -0.0068 -0.0827 0.0195 0.0042 -0.1054 0.0009 227. (0.00017) RY ( 4) C 9 s( 2.52%)p27.11( 68.46%)d11.49( 29.02%) 0.0000 0.0002 0.1209 -0.0694 -0.0763 -0.0055 -0.2079 0.0967 -0.1389 0.0263 0.5940 -0.2659 0.2934 0.0130 0.2404 -0.1808 0.1087 -0.3885 0.1376 -0.0123 -0.0252 0.2113 -0.1725 -0.0480 0.1992 -0.0542 0.0145 228. (0.00011) RY ( 5) C 9 s( 3.29%)p 2.23( 7.35%)d27.13( 89.36%) 0.0000 0.0160 0.0961 0.1477 -0.0405 -0.0110 0.0491 -0.0497 0.0725 -0.0016 0.1523 -0.0538 0.0953 0.0026 -0.1103 0.0699 0.1048 0.3064 -0.2359 0.2711 -0.1837 -0.0127 -0.0132 -0.4921 0.3540 0.4429 -0.2698 229. (0.00008) RY ( 6) C 9 s( 3.55%)p 4.31( 15.32%)d22.82( 81.12%) 230. (0.00006) RY ( 7) C 9 s( 8.00%)p 4.16( 33.25%)d 7.34( 58.74%) 231. (0.00003) RY ( 8) C 9 s( 10.94%)p 2.81( 30.70%)d 5.33( 58.36%) 232. (0.00002) RY ( 9) C 9 s( 1.78%)p35.35( 62.90%)d19.85( 35.32%) 233. (0.00002) RY (10) C 9 s( 40.29%)p 0.21( 8.63%)d 1.27( 51.08%) 234. (0.00001) RY (11) C 9 s( 36.36%)p 0.81( 29.54%)d 0.94( 34.10%) 235. (0.00001) RY (12) C 9 s( 27.46%)p 1.95( 53.49%)d 0.69( 19.05%) 236. (0.00000) RY (13) C 9 s( 1.58%)p40.25( 63.45%)d22.19( 34.97%) 237. (0.00000) RY (14) C 9 s( 1.64%)p40.73( 66.86%)d19.19( 31.50%) 238. (0.00000) RY (15) C 9 s( 3.44%)p15.72( 54.08%)d12.35( 42.48%) 239. (0.00000) RY (16) C 9 s( 8.66%)p 6.79( 58.78%)d 3.76( 32.57%) 240. (0.00000) RY (17) C 9 s( 9.89%)p 1.99( 19.67%)d 7.12( 70.44%) 241. (0.00000) RY (18) C 9 s( 0.37%)p12.40( 4.53%)d99.99( 95.11%) 242. (0.00000) RY (19) C 9 s( 58.14%)p 0.30( 17.24%)d 0.42( 24.63%) 243. (0.00000) RY (20) C 9 s( 1.13%)p13.91( 15.75%)d73.42( 83.12%) 244. (0.00000) RY (21) C 9 s( 35.45%)p 0.85( 30.23%)d 0.97( 34.31%) 245. (0.00000) RY (22) C 9 s( 0.14%)p99.99( 27.63%)d99.99( 72.23%) 246. (0.00076) RY ( 1) H 10 s( 97.62%)p 0.02( 2.38%) 0.0052 0.9878 -0.0193 -0.1409 0.0627 0.0049 247. (0.00019) RY ( 2) H 10 s( 61.46%)p 0.63( 38.54%) -0.0157 0.1037 0.7769 0.6156 -0.0157 0.0783 248. (0.00010) RY ( 3) H 10 s( 0.05%)p99.99( 99.95%) -0.0013 -0.0074 0.0199 0.1014 0.4212 -0.9010 249. (0.00005) RY ( 4) H 10 s( 11.90%)p 7.40( 88.10%) 250. (0.00001) RY ( 5) H 10 s( 29.04%)p 2.44( 70.96%) 251. (0.00069) RY ( 1) H 11 s( 94.32%)p 0.06( 5.68%) 0.0062 0.9709 -0.0223 0.0466 0.2282 0.0507 252. (0.00018) RY ( 2) H 11 s( 59.60%)p 0.68( 40.40%) -0.0146 0.1098 0.7640 -0.5033 -0.2179 -0.3212 253. (0.00012) RY ( 3) H 11 s( 0.94%)p99.99( 99.06%) -0.0039 0.0580 0.0773 -0.2671 -0.3802 0.8802 254. (0.00002) RY ( 4) H 11 s( 24.55%)p 3.07( 75.45%) 255. (0.00001) RY ( 5) H 11 s( 20.66%)p 3.84( 79.34%) 256. (0.00883) RY ( 1) C 12 s( 0.35%)p99.99( 97.58%)d 5.86( 2.07%) 0.0000 0.0117 0.0579 0.0021 0.0061 0.0215 -0.4785 0.0193 -0.0709 -0.0257 0.7589 0.0091 0.0022 -0.0178 0.4047 0.0018 0.0099 0.1170 -0.0380 0.0530 -0.0205 0.0048 -0.0074 -0.0456 0.0098 0.0070 0.0030 257. (0.00472) RY ( 2) C 12 s( 22.72%)p 3.24( 73.56%)d 0.16( 3.72%) 0.0000 -0.0519 0.4722 -0.0359 0.0167 0.0200 -0.7335 0.0365 -0.0056 0.0133 -0.3872 0.0004 -0.0644 0.0051 -0.2012 0.0054 -0.0315 0.0051 -0.0619 -0.0228 -0.0168 0.0404 -0.0614 0.1094 -0.0630 -0.0707 0.0785 258. (0.00240) RY ( 3) C 12 s( 0.31%)p 2.85( 0.90%)d99.99( 98.79%) 0.0000 -0.0021 -0.0156 0.0484 0.0235 0.0000 -0.0218 0.0603 -0.0087 0.0009 0.0009 -0.0511 -0.0133 -0.0001 -0.0038 0.0443 -0.0035 -0.4227 0.0543 0.6513 -0.1289 -0.2819 -0.0257 -0.1972 -0.0319 -0.4951 0.0164 259. (0.00189) RY ( 4) C 12 s( 2.18%)p 5.02( 10.97%)d39.77( 86.85%) 0.0000 0.0024 0.0264 0.1451 -0.0087 0.0160 0.0174 -0.0608 -0.0630 0.0161 0.1268 -0.1041 -0.0737 -0.0062 -0.0733 -0.2451 -0.0579 -0.2639 -0.1421 -0.6494 0.0039 -0.3198 0.1122 -0.0623 0.0801 -0.4456 0.1822 260. (0.00180) RY ( 5) C 12 s( 2.87%)p 4.71( 13.53%)d29.12( 83.60%) 0.0000 0.0034 0.0717 0.1532 0.0089 0.0182 0.0455 -0.0778 -0.0907 0.0092 0.0487 -0.2710 -0.1167 0.0168 0.1616 0.0069 -0.0511 -0.6769 -0.1374 -0.0280 -0.1126 0.3330 -0.1184 0.3654 -0.0995 0.2641 -0.0865 261. (0.00121) RY ( 6) C 12 s( 0.85%)p 9.65( 8.17%)d99.99( 90.98%) 0.0000 0.0050 0.0903 0.0101 0.0133 0.0303 0.1547 -0.0264 -0.2037 -0.0236 0.0203 0.0023 0.0583 -0.0103 0.0863 0.0421 0.0311 0.2714 -0.0336 0.1190 -0.0110 -0.3040 -0.1724 0.7989 0.0907 -0.2231 0.0483 262. (0.00044) RY ( 7) C 12 s( 32.49%)p 0.63( 20.51%)d 1.45( 47.00%) 0.0000 0.0052 0.5570 0.1206 -0.0092 0.0088 0.3588 0.0444 -0.1569 0.0226 0.1162 0.0929 -0.1183 0.0112 0.0081 0.1072 -0.0372 0.1392 -0.0723 0.0196 -0.0451 0.4233 -0.2908 -0.2252 0.1626 -0.2390 0.2121 263. (0.00028) RY ( 8) C 12 s( 33.37%)p 1.09( 36.37%)d 0.91( 30.26%) 0.0000 -0.0107 -0.3813 0.4338 0.0105 -0.0113 -0.1067 0.1721 0.1664 -0.0010 0.1963 0.1843 -0.1198 -0.0128 -0.4489 0.0778 0.0160 0.1005 -0.1324 0.0254 -0.0411 0.2736 -0.1195 0.1669 -0.3226 -0.1743 0.1456 264. (0.00014) RY ( 9) C 12 s( 13.88%)p 3.44( 47.75%)d 2.76( 38.37%) 0.0000 0.0091 0.3371 -0.1389 0.0765 0.0098 0.1362 -0.3327 0.4832 0.0096 0.1908 0.2397 -0.0339 0.0009 -0.0345 0.1311 0.0343 -0.1348 0.3644 -0.0727 0.1405 -0.0874 0.0653 0.1295 -0.4199 -0.0416 0.0306 265. (0.00009) RY (10) C 12 s( 1.19%)p23.50( 28.02%)d59.36( 70.79%) 266. (0.00008) RY (11) C 12 s( 28.62%)p 1.95( 55.74%)d 0.55( 15.63%) 267. (0.00002) RY (12) C 12 s( 11.93%)p 5.33( 63.53%)d 2.06( 24.54%) 268. (0.00001) RY (13) C 12 s( 4.98%)p 5.07( 25.25%)d14.01( 69.77%) 269. (0.00001) RY (14) C 12 s( 28.54%)p 2.04( 58.22%)d 0.46( 13.24%) 270. (0.00001) RY (15) C 12 s( 26.03%)p 1.54( 40.07%)d 1.30( 33.89%) 271. (0.00001) RY (16) C 12 s( 12.10%)p 5.52( 66.82%)d 1.74( 21.08%) 272. (0.00000) RY (17) C 12 s( 15.00%)p 3.82( 57.27%)d 1.85( 27.73%) 273. (0.00000) RY (18) C 12 s( 25.96%)p 1.27( 33.01%)d 1.58( 41.03%) 274. (0.00000) RY (19) C 12 s( 0.94%)p67.38( 63.61%)d37.55( 35.45%) 275. (0.00000) RY (20) C 12 s( 17.69%)p 1.36( 24.07%)d 3.29( 58.24%) 276. (0.00000) RY (21) C 12 s( 2.03%)p12.28( 24.98%)d35.88( 72.99%) 277. (0.00000) RY (22) C 12 s( 16.13%)p 3.12( 50.26%)d 2.08( 33.62%) 278. (0.00202) RY ( 1) O 13 s( 1.21%)p78.64( 95.24%)d 2.93( 3.55%) 0.0000 -0.0015 0.0260 0.1069 0.0022 -0.0034 0.0839 -0.2242 0.0050 -0.0074 0.8461 -0.0761 -0.0089 -0.0030 0.4151 -0.0307 -0.0028 -0.0853 -0.1079 -0.0237 -0.0545 -0.0503 0.0171 -0.0443 -0.0280 0.0862 0.0059 279. (0.00107) RY ( 2) O 13 s( 0.05%)p99.99( 94.41%)d99.99( 5.54%) 0.0000 0.0005 0.0070 0.0205 0.0011 -0.0019 0.0406 -0.0367 0.0057 0.0014 -0.4433 -0.0264 -0.0022 -0.0049 0.8623 0.0152 -0.0021 0.0512 0.0496 -0.1582 -0.1068 -0.0835 0.0150 -0.0473 0.0050 -0.0574 0.0340 280. (0.00029) RY ( 3) O 13 s( 16.66%)p 2.52( 41.96%)d 2.48( 41.38%) 0.0000 0.0123 0.4079 0.0006 -0.0063 0.0107 0.5187 -0.3084 -0.0310 0.0233 -0.1286 0.1283 -0.0260 0.0127 -0.1064 0.0919 -0.0133 -0.3930 0.1107 -0.1708 0.0487 0.1554 -0.0331 -0.3870 0.1087 0.1624 -0.0490 281. (0.00027) RY ( 4) O 13 s( 48.23%)p 0.88( 42.49%)d 0.19( 9.28%) 0.0000 0.0070 0.6933 0.0393 0.0003 -0.0175 -0.5248 0.3583 -0.0189 -0.0118 0.0822 0.0901 -0.0078 -0.0063 0.0587 0.0436 0.0017 -0.1953 0.1066 -0.1262 0.0558 -0.1383 0.0121 0.0103 0.0260 0.0614 -0.0219 282. (0.00017) RY ( 5) O 13 s( 1.08%)p 5.37( 5.81%)d86.06( 93.11%) 0.0000 -0.0043 0.0646 0.0814 0.0024 0.0010 0.0793 0.1204 -0.0147 -0.0082 -0.0557 -0.0806 -0.0076 0.0195 0.1297 0.0988 0.0205 -0.0754 0.0678 0.2929 -0.0716 0.5112 -0.0636 0.4647 -0.0586 0.5832 -0.0709 283. (0.00009) RY ( 6) O 13 s( 28.46%)p 0.53( 14.98%)d 1.99( 56.56%) 284. (0.00009) RY ( 7) O 13 s( 0.86%)p90.03( 77.28%)d25.46( 21.86%) 285. (0.00003) RY ( 8) O 13 s( 26.13%)p 1.36( 35.56%)d 1.47( 38.31%) 286. (0.00001) RY ( 9) O 13 s( 43.12%)p 0.34( 14.69%)d 0.98( 42.19%) 287. (0.00001) RY (10) O 13 s( 8.94%)p 7.85( 70.21%)d 2.33( 20.85%) 288. (0.00001) RY (11) O 13 s( 2.69%)p21.72( 58.41%)d14.47( 38.91%) 289. (0.00000) RY (12) O 13 s( 10.26%)p 4.65( 47.73%)d 4.09( 42.01%) 290. (0.00000) RY (13) O 13 s( 7.93%)p 1.09( 8.66%)d10.52( 83.42%) 291. (0.00000) RY (14) O 13 s( 7.31%)p 8.52( 62.25%)d 4.16( 30.44%) 292. (0.00000) RY (15) O 13 s( 0.91%)p37.59( 34.37%)d70.79( 64.72%) 293. (0.00000) RY (16) O 13 s( 0.91%)p77.13( 69.84%)d32.31( 29.26%) 294. (0.00000) RY (17) O 13 s( 33.90%)p 0.16( 5.48%)d 1.79( 60.62%) 295. (0.00000) RY (18) O 13 s( 1.11%)p 4.35( 4.84%)d84.59( 94.05%) 296. (0.00000) RY (19) O 13 s( 30.81%)p 0.23( 7.15%)d 2.01( 62.04%) 297. (0.00000) RY (20) O 13 s( 21.86%)p 0.39( 8.44%)d 3.19( 69.69%) 298. (0.00000) RY (21) O 13 s( 4.45%)p17.42( 77.57%)d 4.04( 17.97%) 299. (0.00000) RY (22) O 13 s( 3.22%)p 7.35( 23.66%)d22.71( 73.12%) 300. (0.00091) RY ( 1) H 14 s( 84.60%)p 0.18( 15.40%) 0.0081 0.9174 0.0659 -0.3572 0.1436 0.0764 301. (0.00057) RY ( 2) H 14 s( 0.96%)p99.99( 99.04%) -0.0003 -0.0082 0.0979 0.0076 -0.4467 0.8892 302. (0.00043) RY ( 3) H 14 s( 70.42%)p 0.42( 29.58%) -0.0090 -0.2210 0.8095 -0.1902 0.4855 0.1544 303. (0.00015) RY ( 4) H 14 s( 32.77%)p 2.05( 67.23%) -0.0050 0.3160 0.4773 0.7355 -0.2984 -0.2058 304. (0.00001) RY ( 5) H 14 s( 11.34%)p 7.81( 88.66%) 305. (0.00224) RY ( 1) O 15 s( 11.44%)p 7.58( 86.71%)d 0.16( 1.85%) 0.0000 -0.0052 0.3379 -0.0134 -0.0044 0.0056 -0.7997 -0.0300 0.0033 0.0123 -0.4287 0.1203 -0.0187 0.0048 -0.1512 0.0702 -0.0108 -0.0443 0.0809 -0.0135 0.0464 0.0089 0.0212 0.0400 -0.0684 -0.0260 0.0139 306. (0.00109) RY ( 2) O 15 s( 0.07%)p99.99( 96.75%)d43.52( 3.18%) 0.0000 -0.0005 0.0269 -0.0026 -0.0011 -0.0015 -0.0878 -0.0418 -0.0055 0.0027 0.4907 -0.0269 -0.0019 0.0006 -0.8453 0.0434 -0.0004 -0.0055 0.0258 -0.0176 -0.0263 0.0663 0.0509 0.0857 0.0387 0.0990 0.0666 307. (0.00037) RY ( 3) O 15 s( 33.43%)p 1.39( 46.41%)d 0.60( 20.16%) 0.0000 0.0066 0.5000 0.2901 0.0108 0.0110 -0.1023 0.2228 -0.0168 -0.0161 0.3085 -0.4341 -0.0682 -0.0071 0.1766 -0.2864 -0.0423 0.1366 0.0851 0.0226 0.0612 0.0530 0.0041 -0.3743 -0.0618 0.1532 0.0347 308. (0.00023) RY ( 4) O 15 s( 1.95%)p11.89( 23.19%)d38.36( 74.86%) 0.0000 0.0034 0.1379 -0.0199 -0.0088 0.0032 0.0928 -0.0517 0.0021 0.0038 -0.0419 -0.1987 -0.0345 -0.0224 -0.0029 0.4206 0.0270 -0.3063 0.0400 0.7775 -0.0692 0.1413 -0.0808 -0.0201 -0.0458 0.0944 -0.0775 309. (0.00020) RY ( 5) O 15 s( 1.33%)p24.95( 33.23%)d49.13( 65.44%) 0.0000 0.0088 0.1069 0.0426 0.0006 0.0057 0.2381 -0.2440 0.0327 -0.0357 -0.2809 0.3014 -0.0086 -0.0161 -0.2050 0.0363 -0.0161 0.5379 0.0018 0.1234 0.0159 0.3321 -0.0508 -0.4792 0.0253 0.0007 0.0804 310. (0.00011) RY ( 6) O 15 s( 5.06%)p 5.37( 27.17%)d13.39( 67.77%) 0.0000 -0.0030 0.2000 0.1011 0.0201 0.0566 0.3174 -0.1758 -0.0870 -0.0054 -0.2782 0.0736 -0.0867 -0.0076 -0.1654 -0.0953 -0.0493 -0.6488 0.1614 -0.3184 0.0721 -0.0153 -0.0033 -0.2382 -0.0043 0.2560 0.0404 311. (0.00009) RY ( 7) O 15 s( 25.47%)p 2.15( 54.63%)d 0.78( 19.90%) 312. (0.00003) RY ( 8) O 15 s( 29.78%)p 1.92( 57.04%)d 0.44( 13.18%) 313. (0.00002) RY ( 9) O 15 s( 13.06%)p 4.65( 60.69%)d 2.01( 26.25%) 314. (0.00001) RY (10) O 15 s( 14.69%)p 2.93( 42.99%)d 2.88( 42.32%) 315. (0.00001) RY (11) O 15 s( 27.62%)p 1.89( 52.19%)d 0.73( 20.18%) 316. (0.00000) RY (12) O 15 s( 29.76%)p 1.35( 40.30%)d 1.01( 29.94%) 317. (0.00000) RY (13) O 15 s( 40.23%)p 0.34( 13.77%)d 1.14( 46.00%) 318. (0.00000) RY (14) O 15 s( 0.14%)p99.99( 66.90%)d99.99( 32.96%) 319. (0.00000) RY (15) O 15 s( 0.55%)p41.13( 22.66%)d99.99( 76.79%) 320. (0.00000) RY (16) O 15 s( 1.23%)p36.01( 44.13%)d44.59( 54.64%) 321. (0.00000) RY (17) O 15 s( 2.90%)p13.74( 39.84%)d19.74( 57.26%) 322. (0.00000) RY (18) O 15 s( 0.31%)p 3.05( 0.96%)d99.99( 98.73%) 323. (0.00000) RY (19) O 15 s( 1.03%)p10.98( 11.31%)d85.12( 87.66%) 324. (0.00000) RY (20) O 15 s( 2.73%)p18.78( 51.21%)d16.90( 46.07%) 325. (0.00000) RY (21) O 15 s( 4.02%)p 3.41( 13.71%)d20.45( 82.27%) 326. (0.00000) RY (22) O 15 s( 53.29%)p 0.29( 15.24%)d 0.59( 31.47%) 327. (0.00090) RY ( 1) H 16 s( 92.05%)p 0.09( 7.95%) 0.0070 0.9594 -0.0030 -0.0146 -0.2027 -0.1955 328. (0.00057) RY ( 2) H 16 s( 1.69%)p58.06( 98.31%) 0.0026 0.0946 0.0893 0.1186 -0.4203 0.8901 329. (0.00037) RY ( 3) H 16 s( 7.17%)p12.95( 92.83%) 0.0112 0.2300 -0.1365 0.4920 0.7759 0.2901 330. (0.00012) RY ( 4) H 16 s( 75.49%)p 0.32( 24.51%) -0.0136 0.0857 0.8645 -0.3641 0.3191 0.1034 331. (0.00002) RY ( 5) H 16 s( 23.70%)p 3.22( 76.30%) 332. (0.00073) RY ( 1) H 17 s( 94.79%)p 0.05( 5.21%) 0.0069 0.9727 -0.0409 -0.1411 -0.1374 0.1153 333. (0.00024) RY ( 2) H 17 s( 65.95%)p 0.52( 34.05%) -0.0140 0.1703 0.7939 0.3646 0.3569 -0.2831 334. (0.00013) RY ( 3) H 17 s( 1.15%)p85.82( 98.85%) -0.0005 -0.0223 0.1050 -0.2280 -0.5952 -0.7630 335. (0.00005) RY ( 4) H 17 s( 1.16%)p84.98( 98.84%) 336. (0.00002) RY ( 5) H 17 s( 37.01%)p 1.70( 62.99%) 337. (0.00094) RY ( 1) H 18 s( 93.10%)p 0.07( 6.90%) 0.0071 0.9646 -0.0239 0.1129 -0.2039 0.1210 338. (0.00018) RY ( 2) H 18 s( 65.88%)p 0.52( 34.12%) -0.0137 0.1765 0.7921 -0.2177 0.4126 -0.3514 339. (0.00012) RY ( 3) H 18 s( 0.30%)p99.99( 99.70%) -0.0012 0.0186 0.0516 0.1853 0.6307 0.7516 340. (0.00004) RY ( 4) H 18 s( 0.11%)p99.99( 99.89%) 341. (0.00002) RY ( 5) H 18 s( 40.67%)p 1.46( 59.33%) 342. (0.00080) RY ( 1) H 19 s( 90.77%)p 0.10( 9.23%) 0.0079 0.9522 -0.0300 0.2963 -0.0618 -0.0265 343. (0.00016) RY ( 2) H 19 s( 70.70%)p 0.41( 29.30%) -0.0127 0.1985 0.8169 -0.5268 0.1173 0.0414 344. (0.00011) RY ( 3) H 19 s( 0.00%)p 1.00(100.00%) 0.0001 -0.0019 0.0046 -0.1864 -0.5873 -0.7876 345. (0.00004) RY ( 4) H 19 s( 0.10%)p99.99( 99.90%) 346. (0.00002) RY ( 5) H 19 s( 38.50%)p 1.60( 61.50%) 347. (0.00100) RY ( 1) H 20 s( 93.78%)p 0.07( 6.22%) 0.0068 0.9681 -0.0211 0.1597 0.1348 -0.1361 348. (0.00018) RY ( 2) H 20 s( 67.19%)p 0.49( 32.81%) -0.0136 0.1636 0.8031 -0.2990 -0.3362 0.3546 349. (0.00011) RY ( 3) H 20 s( 0.07%)p99.99( 99.93%) -0.0002 0.0040 0.0267 -0.1880 -0.5927 -0.7827 350. (0.00004) RY ( 4) H 20 s( 0.14%)p99.99( 99.86%) 351. (0.00002) RY ( 5) H 20 s( 38.88%)p 1.57( 61.12%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) O 13 -- -- 63.0 119.6 -- -- -- -- 13. LP ( 2) O 13 -- -- 30.4 275.7 -- -- -- -- 14. LP ( 1) O 15 -- -- 110.6 229.6 -- -- -- -- 15. LP ( 2) O 15 -- -- 28.0 277.3 -- -- -- -- 16. BD ( 1) C 1- C 2 61.1 296.3 62.1 298.8 2.4 119.9 113.8 2.4 17. BD ( 1) C 1- C 6 85.6 168.1 87.0 166.3 2.2 95.6 349.8 2.2 18. BD ( 2) C 1- C 6 85.6 168.1 37.1 73.8 89.1 141.7 254.1 89.0 20. BD ( 1) C 2- C 3 55.6 224.6 55.2 227.4 2.4 123.9 41.7 2.4 21. BD ( 2) C 2- C 3 55.6 224.6 141.8 250.8 89.1 39.2 72.6 88.7 23. BD ( 1) C 3- C 4 85.3 168.2 84.0 170.1 2.2 93.8 346.2 2.2 25. BD ( 1) C 4- C 5 118.9 116.6 120.0 119.1 2.5 62.4 294.6 2.2 26. BD ( 2) C 4- C 5 118.9 116.6 41.6 73.9 86.2 35.2 68.5 86.7 28. BD ( 1) C 5- C 6 124.3 44.1 -- -- -- 55.7 222.5 1.3 32. BD ( 2) C 8- C 9 69.8 112.0 156.0 88.8 87.9 159.5 81.1 87.7 33. BD ( 1) C 8- C 12 109.0 225.9 -- -- -- 69.9 45.9 1.1 36. BD ( 1) C 12- O 13 82.6 171.5 83.7 173.0 1.8 98.3 350.3 1.6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) O 13 58. BD*( 1) C 8- C 12 0.88 0.98 0.026 12. LP ( 1) O 13 62. BD*( 1) C 12- O 15 8.22 0.95 0.079 12. LP ( 1) O 13 256. RY ( 1) C 12 2.64 1.83 0.062 12. LP ( 1) O 13 257. RY ( 2) C 12 1.30 1.55 0.040 12. LP ( 1) O 13 302. RY ( 3) H 14 0.65 1.98 0.032 13. LP ( 2) O 13 40. LV ( 1) C 12 139.94 0.19 0.147 13. LP ( 2) O 13 258. RY ( 3) C 12 1.65 2.41 0.056 13. LP ( 2) O 13 301. RY ( 2) H 14 0.97 2.12 0.041 14. LP ( 1) O 15 58. BD*( 1) C 8- C 12 7.11 0.98 0.075 14. LP ( 1) O 15 61. BD*( 1) C 12- O 13 4.03 0.96 0.055 14. LP ( 1) O 15 256. RY ( 1) C 12 2.71 1.83 0.063 14. LP ( 1) O 15 257. RY ( 2) C 12 1.27 1.56 0.040 15. LP ( 2) O 15 40. LV ( 1) C 12 138.82 0.20 0.148 15. LP ( 2) O 15 258. RY ( 3) C 12 1.60 2.41 0.055 15. LP ( 2) O 15 328. RY ( 2) H 16 0.83 2.23 0.038 16. BD ( 1) C 1- C 2 42. BD*( 1) C 1- C 6 1.82 1.17 0.041 16. BD ( 1) C 1- C 2 44. BD*( 1) C 1- H 20 0.78 1.04 0.025 16. BD ( 1) C 1- C 2 45. BD*( 1) C 2- C 3 1.74 1.17 0.040 16. BD ( 1) C 1- C 2 47. BD*( 1) C 2- H 19 0.74 1.04 0.025 16. BD ( 1) C 1- C 2 49. BD*( 1) C 3- H 18 2.18 1.04 0.042 16. BD ( 1) C 1- C 2 55. BD*( 1) C 6- H 7 2.22 1.03 0.043 16. BD ( 1) C 1- C 2 109. RY ( 1) C 3 1.29 1.92 0.044 16. BD ( 1) C 1- C 2 110. RY ( 2) C 3 1.12 1.93 0.041 16. BD ( 1) C 1- C 2 175. RY ( 1) C 6 1.24 1.92 0.043 16. BD ( 1) C 1- C 2 176. RY ( 2) C 6 1.44 1.81 0.046 17. BD ( 1) C 1- C 6 41. BD*( 1) C 1- C 2 1.84 1.17 0.041 17. BD ( 1) C 1- C 6 44. BD*( 1) C 1- H 20 0.78 1.04 0.025 17. BD ( 1) C 1- C 6 47. BD*( 1) C 2- H 19 2.07 1.04 0.041 17. BD ( 1) C 1- C 6 53. BD*( 1) C 5- C 6 2.33 1.15 0.046 17. BD ( 1) C 1- C 6 54. BD*( 1) C 5- C 8 3.10 1.03 0.050 17. BD ( 1) C 1- C 6 55. BD*( 1) C 6- H 7 0.86 1.04 0.027 17. BD ( 1) C 1- C 6 87. RY ( 1) C 2 1.37 1.95 0.046 17. BD ( 1) C 1- C 6 88. RY ( 2) C 2 1.07 1.98 0.041 17. BD ( 1) C 1- C 6 153. RY ( 1) C 5 2.22 1.76 0.056 17. BD ( 1) C 1- C 6 155. RY ( 3) C 5 0.85 1.86 0.036 18. BD ( 2) C 1- C 6 46. BD*( 2) C 2- C 3 20.56 0.28 0.068 18. BD ( 2) C 1- C 6 51. BD*( 2) C 4- C 5 21.54 0.27 0.068 18. BD ( 2) C 1- C 6 89. RY ( 3) C 2 1.15 0.70 0.025 19. BD ( 1) C 1- H 20 45. BD*( 1) C 2- C 3 3.27 1.05 0.052 19. BD ( 1) C 1- H 20 47. BD*( 1) C 2- H 19 0.75 0.92 0.024 19. BD ( 1) C 1- H 20 53. BD*( 1) C 5- C 6 3.48 1.04 0.054 19. BD ( 1) C 1- H 20 55. BD*( 1) C 6- H 7 0.76 0.92 0.024 19. BD ( 1) C 1- H 20 87. RY ( 1) C 2 1.13 1.83 0.041 19. BD ( 1) C 1- H 20 175. RY ( 1) C 6 1.04 1.80 0.039 20. BD ( 1) C 2- C 3 41. BD*( 1) C 1- C 2 1.74 1.17 0.040 20. BD ( 1) C 2- C 3 44. BD*( 1) C 1- H 20 2.15 1.04 0.042 20. BD ( 1) C 2- C 3 47. BD*( 1) C 2- H 19 0.75 1.04 0.025 20. BD ( 1) C 2- C 3 48. BD*( 1) C 3- C 4 1.86 1.17 0.042 20. BD ( 1) C 2- C 3 49. BD*( 1) C 3- H 18 0.79 1.04 0.026 20. BD ( 1) C 2- C 3 52. BD*( 1) C 4- H 17 2.21 1.03 0.043 20. BD ( 1) C 2- C 3 65. RY ( 1) C 1 1.35 1.93 0.046 20. BD ( 1) C 2- C 3 66. RY ( 2) C 1 1.07 1.97 0.041 20. BD ( 1) C 2- C 3 131. RY ( 1) C 4 1.29 1.90 0.044 20. BD ( 1) C 2- C 3 132. RY ( 2) C 4 1.32 1.81 0.044 21. BD ( 2) C 2- C 3 43. BD*( 2) C 1- C 6 20.34 0.28 0.068 21. BD ( 2) C 2- C 3 51. BD*( 2) C 4- C 5 22.68 0.27 0.070 21. BD ( 2) C 2- C 3 67. RY ( 3) C 1 0.88 0.73 0.023 21. BD ( 2) C 2- C 3 69. RY ( 5) C 1 0.51 2.68 0.033 22. BD ( 1) C 2- H 19 42. BD*( 1) C 1- C 6 3.33 1.05 0.053 22. BD ( 1) C 2- H 19 44. BD*( 1) C 1- H 20 0.75 0.92 0.023 22. BD ( 1) C 2- H 19 48. BD*( 1) C 3- C 4 3.38 1.05 0.053 22. BD ( 1) C 2- H 19 49. BD*( 1) C 3- H 18 0.75 0.92 0.024 22. BD ( 1) C 2- H 19 65. RY ( 1) C 1 1.18 1.82 0.041 22. BD ( 1) C 2- H 19 109. RY ( 1) C 3 1.18 1.81 0.041 23. BD ( 1) C 3- C 4 45. BD*( 1) C 2- C 3 1.86 1.17 0.042 23. BD ( 1) C 3- C 4 47. BD*( 1) C 2- H 19 2.07 1.04 0.041 23. BD ( 1) C 3- C 4 49. BD*( 1) C 3- H 18 0.78 1.04 0.025 23. BD ( 1) C 3- C 4 50. BD*( 1) C 4- C 5 2.41 1.15 0.047 23. BD ( 1) C 3- C 4 52. BD*( 1) C 4- H 17 0.85 1.03 0.027 23. BD ( 1) C 3- C 4 54. BD*( 1) C 5- C 8 3.20 1.03 0.051 23. BD ( 1) C 3- C 4 87. RY ( 1) C 2 1.39 1.95 0.046 23. BD ( 1) C 3- C 4 88. RY ( 2) C 2 1.02 1.98 0.040 23. BD ( 1) C 3- C 4 153. RY ( 1) C 5 1.55 1.76 0.047 23. BD ( 1) C 3- C 4 154. RY ( 2) C 5 1.02 1.81 0.038 23. BD ( 1) C 3- C 4 155. RY ( 3) C 5 0.80 1.86 0.034 24. BD ( 1) C 3- H 18 41. BD*( 1) C 1- C 2 3.26 1.05 0.052 24. BD ( 1) C 3- H 18 47. BD*( 1) C 2- H 19 0.76 0.92 0.024 24. BD ( 1) C 3- H 18 50. BD*( 1) C 4- C 5 3.49 1.03 0.054 24. BD ( 1) C 3- H 18 52. BD*( 1) C 4- H 17 0.78 0.92 0.024 24. BD ( 1) C 3- H 18 87. RY ( 1) C 2 1.12 1.83 0.040 24. BD ( 1) C 3- H 18 131. RY ( 1) C 4 0.99 1.79 0.038 25. BD ( 1) C 4- C 5 48. BD*( 1) C 3- C 4 2.18 1.17 0.045 25. BD ( 1) C 4- C 5 49. BD*( 1) C 3- H 18 1.88 1.05 0.040 25. BD ( 1) C 4- C 5 52. BD*( 1) C 4- H 17 0.77 1.04 0.025 25. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 6 2.82 1.16 0.051 25. BD ( 1) C 4- C 5 54. BD*( 1) C 5- C 8 1.58 1.04 0.036 25. BD ( 1) C 4- C 5 55. BD*( 1) C 6- H 7 2.13 1.04 0.042 25. BD ( 1) C 4- C 5 56. BD*( 1) C 8- C 9 1.18 1.19 0.033 25. BD ( 1) C 4- C 5 57. BD*( 2) C 8- C 9 1.00 0.61 0.022 25. BD ( 1) C 4- C 5 109. RY ( 1) C 3 1.74 1.93 0.052 25. BD ( 1) C 4- C 5 110. RY ( 2) C 3 1.09 1.94 0.041 25. BD ( 1) C 4- C 5 175. RY ( 1) C 6 1.20 1.93 0.043 25. BD ( 1) C 4- C 5 202. RY ( 1) C 8 1.15 1.44 0.036 25. BD ( 1) C 4- C 5 203. RY ( 2) C 8 0.51 1.78 0.027 26. BD ( 2) C 4- C 5 40. LV ( 1) C 12 0.57 0.07 0.006 26. BD ( 2) C 4- C 5 43. BD*( 2) C 1- C 6 19.10 0.30 0.067 26. BD ( 2) C 4- C 5 46. BD*( 2) C 2- C 3 17.87 0.30 0.065 26. BD ( 2) C 4- C 5 56. BD*( 1) C 8- C 9 2.71 0.85 0.043 26. BD ( 2) C 4- C 5 57. BD*( 2) C 8- C 9 3.57 0.27 0.028 26. BD ( 2) C 4- C 5 58. BD*( 1) C 8- C 12 3.65 0.67 0.044 26. BD ( 2) C 4- C 5 64. BD*( 1) O 15- H 16 2.52 0.60 0.035 26. BD ( 2) C 4- C 5 111. RY ( 3) C 3 1.69 0.72 0.031 26. BD ( 2) C 4- C 5 177. RY ( 3) C 6 2.08 0.93 0.039 27. BD ( 1) C 4- H 17 45. BD*( 1) C 2- C 3 3.19 1.06 0.052 27. BD ( 1) C 4- H 17 49. BD*( 1) C 3- H 18 0.73 0.93 0.023 27. BD ( 1) C 4- H 17 53. BD*( 1) C 5- C 6 4.06 1.05 0.058 27. BD ( 1) C 4- H 17 109. RY ( 1) C 3 1.25 1.81 0.042 27. BD ( 1) C 4- H 17 153. RY ( 1) C 5 1.15 1.65 0.039 28. BD ( 1) C 5- C 6 42. BD*( 1) C 1- C 6 2.14 1.17 0.045 28. BD ( 1) C 5- C 6 44. BD*( 1) C 1- H 20 1.90 1.04 0.040 28. BD ( 1) C 5- C 6 50. BD*( 1) C 4- C 5 2.85 1.15 0.051 28. BD ( 1) C 5- C 6 52. BD*( 1) C 4- H 17 2.26 1.04 0.043 28. BD ( 1) C 5- C 6 54. BD*( 1) C 5- C 8 1.81 1.03 0.039 28. BD ( 1) C 5- C 6 55. BD*( 1) C 6- H 7 0.85 1.04 0.026 28. BD ( 1) C 5- C 6 57. BD*( 2) C 8- C 9 1.24 0.60 0.024 28. BD ( 1) C 5- C 6 58. BD*( 1) C 8- C 12 0.88 1.00 0.026 28. BD ( 1) C 5- C 6 65. RY ( 1) C 1 1.61 1.94 0.050 28. BD ( 1) C 5- C 6 66. RY ( 2) C 1 1.04 1.97 0.040 28. BD ( 1) C 5- C 6 131. RY ( 1) C 4 1.10 1.91 0.041 28. BD ( 1) C 5- C 6 202. RY ( 1) C 8 1.23 1.44 0.038 29. BD ( 1) C 5- C 8 42. BD*( 1) C 1- C 6 1.77 1.16 0.041 29. BD ( 1) C 5- C 8 48. BD*( 1) C 3- C 4 1.82 1.16 0.041 29. BD ( 1) C 5- C 8 50. BD*( 1) C 4- C 5 1.42 1.14 0.036 29. BD ( 1) C 5- C 8 53. BD*( 1) C 5- C 6 1.50 1.15 0.037 29. BD ( 1) C 5- C 8 56. BD*( 1) C 8- C 9 3.30 1.17 0.055 29. BD ( 1) C 5- C 8 58. BD*( 1) C 8- C 12 0.72 0.99 0.024 29. BD ( 1) C 5- C 8 59. BD*( 1) C 9- H 10 1.74 1.00 0.037 29. BD ( 1) C 5- C 8 61. BD*( 1) C 12- O 13 2.57 0.96 0.044 29. BD ( 1) C 5- C 8 131. RY ( 1) C 4 1.90 1.90 0.054 29. BD ( 1) C 5- C 8 137. RY ( 7) C 4 0.67 3.58 0.044 29. BD ( 1) C 5- C 8 175. RY ( 1) C 6 2.07 1.91 0.056 29. BD ( 1) C 5- C 8 220. RY (19) C 8 0.54 7.09 0.055 29. BD ( 1) C 5- C 8 224. RY ( 1) C 9 1.62 1.71 0.047 29. BD ( 1) C 5- C 8 225. RY ( 2) C 9 0.55 2.45 0.033 29. BD ( 1) C 5- C 8 227. RY ( 4) C 9 0.69 2.12 0.034 29. BD ( 1) C 5- C 8 256. RY ( 1) C 12 0.99 1.84 0.038 30. BD ( 1) C 6- H 7 41. BD*( 1) C 1- C 2 3.19 1.06 0.052 30. BD ( 1) C 6- H 7 44. BD*( 1) C 1- H 20 0.75 0.93 0.024 30. BD ( 1) C 6- H 7 50. BD*( 1) C 4- C 5 4.14 1.04 0.058 30. BD ( 1) C 6- H 7 65. RY ( 1) C 1 1.14 1.82 0.041 30. BD ( 1) C 6- H 7 153. RY ( 1) C 5 1.03 1.64 0.037 31. BD ( 1) C 8- C 9 50. BD*( 1) C 4- C 5 0.90 1.22 0.030 31. BD ( 1) C 8- C 9 51. BD*( 2) C 4- C 5 0.84 0.68 0.021 31. BD ( 1) C 8- C 9 54. BD*( 1) C 5- C 8 3.68 1.10 0.057 31. BD ( 1) C 8- C 9 58. BD*( 1) C 8- C 12 1.38 1.07 0.034 31. BD ( 1) C 8- C 9 59. BD*( 1) C 9- H 10 0.60 1.08 0.023 31. BD ( 1) C 8- C 9 62. BD*( 1) C 12- O 15 2.32 1.04 0.044 31. BD ( 1) C 8- C 9 154. RY ( 2) C 5 1.65 1.88 0.050 31. BD ( 1) C 8- C 9 156. RY ( 4) C 5 0.52 2.99 0.035 31. BD ( 1) C 8- C 9 205. RY ( 4) C 8 0.51 3.12 0.036 31. BD ( 1) C 8- C 9 208. RY ( 7) C 8 0.61 4.41 0.046 31. BD ( 1) C 8- C 9 210. RY ( 9) C 8 0.68 5.34 0.054 31. BD ( 1) C 8- C 9 215. RY (14) C 8 0.61 4.11 0.045 31. BD ( 1) C 8- C 9 218. RY (17) C 8 0.65 4.55 0.049 31. BD ( 1) C 8- C 9 256. RY ( 1) C 12 0.80 1.92 0.035 31. BD ( 1) C 8- C 9 257. RY ( 2) C 12 0.70 1.64 0.030 32. BD ( 2) C 8- C 9 40. LV ( 1) C 12 96.33 0.11 0.091 32. BD ( 2) C 8- C 9 50. BD*( 1) C 4- C 5 2.80 0.86 0.044 32. BD ( 2) C 8- C 9 51. BD*( 2) C 4- C 5 3.37 0.32 0.029 32. BD ( 2) C 8- C 9 53. BD*( 1) C 5- C 6 2.42 0.87 0.041 32. BD ( 2) C 8- C 9 57. BD*( 2) C 8- C 9 2.14 0.31 0.023 33. BD ( 1) C 8- C 12 51. BD*( 2) C 4- C 5 1.11 0.69 0.025 33. BD ( 1) C 8- C 12 53. BD*( 1) C 5- C 6 0.95 1.23 0.030 33. BD ( 1) C 8- C 12 54. BD*( 1) C 5- C 8 0.76 1.10 0.026 33. BD ( 1) C 8- C 12 56. BD*( 1) C 8- C 9 1.36 1.25 0.037 33. BD ( 1) C 8- C 12 60. BD*( 1) C 9- H 11 1.78 1.08 0.039 33. BD ( 1) C 8- C 12 61. BD*( 1) C 12- O 13 0.74 1.04 0.025 33. BD ( 1) C 8- C 12 63. BD*( 1) O 13- H 14 2.25 1.01 0.043 33. BD ( 1) C 8- C 12 154. RY ( 2) C 5 0.70 1.88 0.032 33. BD ( 1) C 8- C 12 224. RY ( 1) C 9 1.27 1.79 0.043 33. BD ( 1) C 8- C 12 278. RY ( 1) O 13 0.83 1.53 0.032 33. BD ( 1) C 8- C 12 305. RY ( 1) O 15 1.03 1.52 0.035 34. BD ( 1) C 9- H 10 54. BD*( 1) C 5- C 8 5.66 0.95 0.066 34. BD ( 1) C 9- H 10 58. BD*( 1) C 8- C 12 1.29 0.92 0.031 34. BD ( 1) C 9- H 10 202. RY ( 1) C 8 0.71 1.36 0.028 34. BD ( 1) C 9- H 10 204. RY ( 3) C 8 2.46 1.96 0.062 35. BD ( 1) C 9- H 11 58. BD*( 1) C 8- C 12 5.76 0.91 0.065 35. BD ( 1) C 9- H 11 202. RY ( 1) C 8 0.60 1.36 0.026 35. BD ( 1) C 9- H 11 203. RY ( 2) C 8 1.68 1.69 0.048 35. BD ( 1) C 9- H 11 205. RY ( 4) C 8 0.52 2.97 0.035 35. BD ( 1) C 9- H 11 208. RY ( 7) C 8 0.59 4.25 0.045 36. BD ( 1) C 12- O 13 54. BD*( 1) C 5- C 8 1.03 1.39 0.034 36. BD ( 1) C 12- O 13 58. BD*( 1) C 8- C 12 0.60 1.36 0.025 36. BD ( 1) C 12- O 13 64. BD*( 1) O 15- H 16 1.29 1.29 0.036 36. BD ( 1) C 12- O 13 203. RY ( 2) C 8 1.12 2.14 0.044 37. BD ( 1) C 12- O 15 56. BD*( 1) C 8- C 9 0.87 1.54 0.033 37. BD ( 1) C 12- O 15 58. BD*( 1) C 8- C 12 0.61 1.36 0.026 37. BD ( 1) C 12- O 15 203. RY ( 2) C 8 0.82 2.14 0.037 38. BD ( 1) O 13- H 14 58. BD*( 1) C 8- C 12 5.02 1.16 0.068 38. BD ( 1) O 13- H 14 62. BD*( 1) C 12- O 15 2.69 1.13 0.049 38. BD ( 1) O 13- H 14 256. RY ( 1) C 12 1.10 2.01 0.042 38. BD ( 1) O 13- H 14 257. RY ( 2) C 12 0.54 1.73 0.027 39. BD ( 1) O 15- H 16 61. BD*( 1) C 12- O 13 6.56 1.13 0.077 39. BD ( 1) O 15- H 16 256. RY ( 1) C 12 1.64 2.01 0.051 39. BD ( 1) O 15- H 16 257. RY ( 2) C 12 1.21 1.73 0.041 39. BD ( 1) O 15- H 16 260. RY ( 5) C 12 0.51 2.82 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H9O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19418 2. CR ( 1) C 2 1.99999 -10.19451 3. CR ( 1) C 3 1.99999 -10.19510 4. CR ( 1) C 4 1.99999 -10.20227 5. CR ( 1) C 5 1.99998 -10.21963 6. CR ( 1) C 6 1.99999 -10.19977 7. CR ( 1) C 8 1.99998 -10.25019 8. CR ( 1) C 9 1.99999 -10.23963 9. CR ( 1) C 12 1.99999 -10.41080 10. CR ( 1) O 13 1.99999 -19.25632 11. CR ( 1) O 15 1.99999 -19.26038 12. LP ( 1) O 13 1.96749 -0.59629 62(v),256(v),257(v),58(v) 302(v) 13. LP ( 2) O 13 1.73444 -0.41075 40(v),258(v),301(v) 14. LP ( 1) O 15 1.96845 -0.60198 58(v),61(v),256(v),257(v) 15. LP ( 2) O 15 1.72340 -0.41396 40(v),258(v),328(v) 16. BD ( 1) C 1- C 2 1.97984 -0.60962 55(v),49(v),42(g),45(g) 176(v),109(v),175(v),110(v) 44(g),47(g) 17. BD ( 1) C 1- C 6 1.97779 -0.61148 54(v),53(g),153(v),47(v) 41(g),87(v),88(v),55(g) 155(v),44(g) 18. BD ( 2) C 1- C 6 1.64586 -0.26982 51(v),46(v),89(v) 19. BD ( 1) C 1- H 20 1.97994 -0.49436 53(v),45(v),87(v),175(v) 55(v),47(v) 20. BD ( 1) C 2- C 3 1.97991 -0.61056 52(v),44(v),48(g),41(g) 65(v),132(v),131(v),66(v) 49(g),47(g) 21. BD ( 2) C 2- C 3 1.63705 -0.26784 51(v),43(v),67(v),69(v) 22. BD ( 1) C 2- H 19 1.98051 -0.49452 48(v),42(v),65(v),109(v) 49(v),44(v) 23. BD ( 1) C 3- C 4 1.97743 -0.61254 54(v),50(g),47(v),45(g) 153(v),87(v),154(v),88(v) 52(g),155(v),49(g) 24. BD ( 1) C 3- H 18 1.97995 -0.49493 50(v),41(v),87(v),131(v) 52(v),47(v) 25. BD ( 1) C 4- C 5 1.97090 -0.61907 53(g),48(g),55(v),49(v) 109(v),54(g),175(v),56(v) 202(v),110(v),57(v),52(g) 203(v) 26. BD ( 2) C 4- C 5 1.68410 -0.28421 43(v),46(v),58(v),57(v) 56(v),64(r),177(v),111(v) 40(r) 27. BD ( 1) C 4- H 17 1.97994 -0.50396 53(v),45(v),109(v),153(v) 49(v) 28. BD ( 1) C 5- C 6 1.96997 -0.61493 50(g),52(v),42(g),44(v) 54(g),65(v),57(v),202(v) 131(v),66(v),58(v),55(g) 29. BD ( 1) C 5- C 8 1.96772 -0.60342 56(g),61(v),175(v),131(v) 48(v),42(v),59(v),224(v) 53(g),50(g),256(v),58(g) 227(v),137(v),225(v),220(g) 30. BD ( 1) C 6- H 7 1.97980 -0.49881 50(v),41(v),65(v),153(v) 44(v) 31. BD ( 1) C 8- C 9 1.97972 -0.68419 54(g),62(v),154(v),58(g) 50(v),51(v),256(v),257(v) 210(g),218(g),208(g),215(g) 59(g),156(v),205(g) 32. BD ( 2) C 8- C 9 1.80627 -0.32316 40(v),51(v),50(v),53(v) 57(g) 33. BD ( 1) C 8- C 12 1.97537 -0.68604 63(v),60(v),56(g),224(v) 51(v),305(v),53(v),278(v) 54(g),61(g),154(v) 34. BD ( 1) C 9- H 10 1.98305 -0.53406 54(v),204(v),58(v),202(v) 35. BD ( 1) C 9- H 11 1.98349 -0.53164 58(v),203(v),202(v),208(v) 205(v) 36. BD ( 1) C 12- O 13 1.99316 -0.97588 64(v),203(v),54(v),58(g) 37. BD ( 1) C 12- O 15 1.99566 -0.97382 56(v),203(v),58(g) 38. BD ( 1) O 13- H 14 1.98207 -0.77438 58(v),62(v),256(v),257(v) 39. BD ( 1) O 15- H 16 1.98001 -0.77974 61(v),256(v),257(v),260(v) ------ non-Lewis ---------------------------------- 40. LV ( 1) C 12 0.69657 -0.21620 41. BD*( 1) C 1- C 2 0.01499 0.55714 42. BD*( 1) C 1- C 6 0.01399 0.55987 43. BD*( 2) C 1- C 6 0.30184 0.01361 44. BD*( 1) C 1- H 20 0.01339 0.42759 45. BD*( 1) C 2- C 3 0.01489 0.55892 46. BD*( 2) C 2- C 3 0.30509 0.01493 47. BD*( 1) C 2- H 19 0.01351 0.42997 48. BD*( 1) C 3- C 4 0.01445 0.55462 49. BD*( 1) C 3- H 18 0.01333 0.42739 50. BD*( 1) C 4- C 5 0.02503 0.53689 51. BD*( 2) C 4- C 5 0.38683 0.00005 52. BD*( 1) C 4- H 17 0.01360 0.42184 53. BD*( 1) C 5- C 6 0.02457 0.54315 54. BD*( 1) C 5- C 8 0.03375 0.41876 55. BD*( 1) C 6- H 7 0.01329 0.42448 56. BD*( 1) C 8- C 9 0.01505 0.56881 57. BD*( 2) C 8- C 9 0.04019 -0.01116 58. BD*( 1) C 8- C 12 0.05104 0.38162 59. BD*( 1) C 9- H 10 0.00619 0.39254 60. BD*( 1) C 9- H 11 0.00603 0.39411 61. BD*( 1) C 12- O 13 0.03117 0.35503 62. BD*( 1) C 12- O 15 0.03293 0.35473 63. BD*( 1) O 13- H 14 0.00857 0.32159 64. BD*( 1) O 15- H 16 0.01412 0.31707 65. RY ( 1) C 1 0.00584 1.32350 66. RY ( 2) C 1 0.00173 1.35946 67. RY ( 3) C 1 0.00083 0.45831 68. RY ( 4) C 1 0.00048 1.88478 69. RY ( 5) C 1 0.00039 2.41594 70. RY ( 6) C 1 0.00024 2.71336 71. RY ( 7) C 1 0.00009 2.50322 72. RY ( 8) C 1 0.00004 1.69363 73. RY ( 9) C 1 0.00003 2.33221 74. RY (10) C 1 0.00001 1.66006 75. RY (11) C 1 0.00001 2.99187 76. RY (12) C 1 0.00001 3.04744 77. RY (13) C 1 0.00001 3.62153 78. RY (14) C 1 0.00000 2.10980 79. RY (15) C 1 0.00000 2.81127 80. RY (16) C 1 0.00000 1.91879 81. RY (17) C 1 0.00000 2.87705 82. RY (18) C 1 0.00000 7.79043 83. RY (19) C 1 0.00000 8.85730 84. RY (20) C 1 0.00000 3.59669 85. RY (21) C 1 0.00000 2.03688 86. RY (22) C 1 0.00000 3.24034 87. RY ( 1) C 2 0.00567 1.33373 88. RY ( 2) C 2 0.00167 1.36693 89. RY ( 3) C 2 0.00077 0.42742 90. RY ( 4) C 2 0.00045 1.97844 91. RY ( 5) C 2 0.00039 2.44468 92. RY ( 6) C 2 0.00030 2.11323 93. RY ( 7) C 2 0.00008 2.82621 94. RY ( 8) C 2 0.00004 1.67158 95. RY ( 9) C 2 0.00003 2.07251 96. RY (10) C 2 0.00002 2.37823 97. RY (11) C 2 0.00001 2.47247 98. RY (12) C 2 0.00001 3.44523 99. RY (13) C 2 0.00000 2.00849 100. RY (14) C 2 0.00000 2.77226 101. RY (15) C 2 0.00000 1.58700 102. RY (16) C 2 0.00000 3.23421 103. RY (17) C 2 0.00000 3.02065 104. RY (18) C 2 0.00000 2.19747 105. RY (19) C 2 0.00000 15.54829 106. RY (20) C 2 0.00000 3.12859 107. RY (21) C 2 0.00000 2.58249 108. RY (22) C 2 0.00000 3.30057 109. RY ( 1) C 3 0.00602 1.31062 110. RY ( 2) C 3 0.00182 1.31792 111. RY ( 3) C 3 0.00089 0.43784 112. RY ( 4) C 3 0.00049 1.91996 113. RY ( 5) C 3 0.00039 2.51507 114. RY ( 6) C 3 0.00024 2.71748 115. RY ( 7) C 3 0.00009 2.56745 116. RY ( 8) C 3 0.00005 1.47782 117. RY ( 9) C 3 0.00003 4.12215 118. RY (10) C 3 0.00003 1.21500 119. RY (11) C 3 0.00001 2.56396 120. RY (12) C 3 0.00001 2.52775 121. RY (13) C 3 0.00001 3.79577 122. RY (14) C 3 0.00000 2.89404 123. RY (15) C 3 0.00000 2.39340 124. RY (16) C 3 0.00000 4.56083 125. RY (17) C 3 0.00000 10.87829 126. RY (18) C 3 0.00000 1.97808 127. RY (19) C 3 0.00000 2.41538 128. RY (20) C 3 0.00000 2.70268 129. RY (21) C 3 0.00000 3.22174 130. RY (22) C 3 0.00000 2.95880 131. RY ( 1) C 4 0.00558 1.29334 132. RY ( 2) C 4 0.00162 1.19646 133. RY ( 3) C 4 0.00138 0.59308 134. RY ( 4) C 4 0.00069 1.61442 135. RY ( 5) C 4 0.00053 1.90864 136. RY ( 6) C 4 0.00022 2.82950 137. RY ( 7) C 4 0.00019 2.98009 138. RY ( 8) C 4 0.00014 1.90126 139. RY ( 9) C 4 0.00011 2.35109 140. RY (10) C 4 0.00004 1.63746 141. RY (11) C 4 0.00003 3.78720 142. RY (12) C 4 0.00002 2.13415 143. RY (13) C 4 0.00002 3.09151 144. RY (14) C 4 0.00001 2.40464 145. RY (15) C 4 0.00001 1.94043 146. RY (16) C 4 0.00000 3.12424 147. RY (17) C 4 0.00000 3.95275 148. RY (18) C 4 0.00000 3.07050 149. RY (19) C 4 0.00000 6.73950 150. RY (20) C 4 0.00000 5.18899 151. RY (21) C 4 0.00000 8.38160 152. RY (22) C 4 0.00000 3.55472 153. RY ( 1) C 5 0.00701 1.14514 154. RY ( 2) C 5 0.00470 1.19843 155. RY ( 3) C 5 0.00188 1.24898 156. RY ( 4) C 5 0.00086 2.30766 157. RY ( 5) C 5 0.00066 2.97086 158. RY ( 6) C 5 0.00052 3.12276 159. RY ( 7) C 5 0.00034 2.69284 160. RY ( 8) C 5 0.00029 2.68061 161. RY ( 9) C 5 0.00025 2.21855 162. RY (10) C 5 0.00022 2.09371 163. RY (11) C 5 0.00019 2.63464 164. RY (12) C 5 0.00012 2.21559 165. RY (13) C 5 0.00004 3.22257 166. RY (14) C 5 0.00003 3.98428 167. RY (15) C 5 0.00002 3.01388 168. RY (16) C 5 0.00002 2.00958 169. RY (17) C 5 0.00001 4.25484 170. RY (18) C 5 0.00001 4.40275 171. RY (19) C 5 0.00000 3.33849 172. RY (20) C 5 0.00000 6.77280 173. RY (21) C 5 0.00000 3.77917 174. RY (22) C 5 0.00000 3.08144 175. RY ( 1) C 6 0.00576 1.30650 176. RY ( 2) C 6 0.00186 1.20427 177. RY ( 3) C 6 0.00113 0.64929 178. RY ( 4) C 6 0.00057 2.05221 179. RY ( 5) C 6 0.00044 2.21485 180. RY ( 6) C 6 0.00024 2.90996 181. RY ( 7) C 6 0.00020 2.69106 182. RY ( 8) C 6 0.00016 2.22251 183. RY ( 9) C 6 0.00007 2.82748 184. RY (10) C 6 0.00004 2.39562 185. RY (11) C 6 0.00003 3.37439 186. RY (12) C 6 0.00002 2.83464 187. RY (13) C 6 0.00001 5.32217 188. RY (14) C 6 0.00001 2.49445 189. RY (15) C 6 0.00001 2.61424 190. RY (16) C 6 0.00000 2.95470 191. RY (17) C 6 0.00000 3.99969 192. RY (18) C 6 0.00000 2.59745 193. RY (19) C 6 0.00000 3.18619 194. RY (20) C 6 0.00000 3.51730 195. RY (21) C 6 0.00000 2.89415 196. RY (22) C 6 0.00000 5.66155 197. RY ( 1) H 7 0.00076 0.85752 198. RY ( 2) H 7 0.00025 2.62971 199. RY ( 3) H 7 0.00013 1.82622 200. RY ( 4) H 7 0.00005 2.20292 201. RY ( 5) H 7 0.00002 2.20319 202. RY ( 1) C 8 0.00604 0.82545 203. RY ( 2) C 8 0.00557 1.16323 204. RY ( 3) C 8 0.00201 1.42898 205. RY ( 4) C 8 0.00084 2.43739 206. RY ( 5) C 8 0.00065 2.21662 207. RY ( 6) C 8 0.00035 2.82468 208. RY ( 7) C 8 0.00027 3.72082 209. RY ( 8) C 8 0.00024 2.17188 210. RY ( 9) C 8 0.00017 4.65864 211. RY (10) C 8 0.00013 3.15966 212. RY (11) C 8 0.00012 1.64616 213. RY (12) C 8 0.00008 2.33393 214. RY (13) C 8 0.00005 2.44350 215. RY (14) C 8 0.00004 3.42230 216. RY (15) C 8 0.00003 3.14255 217. RY (16) C 8 0.00002 2.84109 218. RY (17) C 8 0.00001 3.86618 219. RY (18) C 8 0.00001 5.36667 220. RY (19) C 8 0.00000 6.48355 221. RY (20) C 8 0.00000 3.47421 222. RY (21) C 8 0.00000 3.49311 223. RY (22) C 8 0.00000 2.84341 224. RY ( 1) C 9 0.00393 1.10718 225. RY ( 2) C 9 0.00058 1.84853 226. RY ( 3) C 9 0.00046 1.27113 227. RY ( 4) C 9 0.00017 1.51876 228. RY ( 5) C 9 0.00011 1.42365 229. RY ( 6) C 9 0.00008 0.79826 230. RY ( 7) C 9 0.00006 1.15502 231. RY ( 8) C 9 0.00003 3.00051 232. RY ( 9) C 9 0.00002 2.08467 233. RY (10) C 9 0.00002 1.99120 234. RY (11) C 9 0.00001 1.74750 235. RY (12) C 9 0.00001 1.66102 236. RY (13) C 9 0.00000 2.84304 237. RY (14) C 9 0.00000 2.87900 238. RY (15) C 9 0.00000 1.94463 239. RY (16) C 9 0.00000 3.63837 240. RY (17) C 9 0.00000 5.05461 241. RY (18) C 9 0.00000 3.22249 242. RY (19) C 9 0.00000 10.88029 243. RY (20) C 9 0.00000 3.37036 244. RY (21) C 9 0.00000 6.14064 245. RY (22) C 9 0.00000 2.33923 246. RY ( 1) H 10 0.00076 0.68186 247. RY ( 2) H 10 0.00019 2.60629 248. RY ( 3) H 10 0.00010 1.75257 249. RY ( 4) H 10 0.00005 2.03601 250. RY ( 5) H 10 0.00001 2.09522 251. RY ( 1) H 11 0.00069 0.64585 252. RY ( 2) H 11 0.00018 2.57919 253. RY ( 3) H 11 0.00012 1.77095 254. RY ( 4) H 11 0.00002 2.10133 255. RY ( 5) H 11 0.00001 2.09036 256. RY ( 1) C 12 0.00883 1.23205 257. RY ( 2) C 12 0.00472 0.95452 258. RY ( 3) C 12 0.00240 2.00027 259. RY ( 4) C 12 0.00189 1.87895 260. RY ( 5) C 12 0.00180 2.03867 261. RY ( 6) C 12 0.00121 2.62711 262. RY ( 7) C 12 0.00044 1.90978 263. RY ( 8) C 12 0.00028 5.26446 264. RY ( 9) C 12 0.00014 2.72633 265. RY (10) C 12 0.00009 2.80969 266. RY (11) C 12 0.00008 4.90533 267. RY (12) C 12 0.00002 2.92146 268. RY (13) C 12 0.00001 2.27237 269. RY (14) C 12 0.00001 4.07456 270. RY (15) C 12 0.00001 3.01138 271. RY (16) C 12 0.00001 2.07403 272. RY (17) C 12 0.00000 1.90351 273. RY (18) C 12 0.00000 2.61313 274. RY (19) C 12 0.00000 2.08421 275. RY (20) C 12 0.00000 2.56989 276. RY (21) C 12 0.00000 2.46405 277. RY (22) C 12 0.00000 1.81407 278. RY ( 1) O 13 0.00202 0.84310 279. RY ( 2) O 13 0.00107 0.53109 280. RY ( 3) O 13 0.00029 1.54393 281. RY ( 4) O 13 0.00027 1.48659 282. RY ( 5) O 13 0.00017 1.55208 283. RY ( 6) O 13 0.00009 2.51121 284. RY ( 7) O 13 0.00009 1.34256 285. RY ( 8) O 13 0.00003 1.76668 286. RY ( 9) O 13 0.00001 2.13214 287. RY (10) O 13 0.00001 1.52817 288. RY (11) O 13 0.00001 2.17704 289. RY (12) O 13 0.00000 3.42759 290. RY (13) O 13 0.00000 4.95068 291. RY (14) O 13 0.00000 8.47820 292. RY (15) O 13 0.00000 2.74878 293. RY (16) O 13 0.00000 4.14628 294. RY (17) O 13 0.00000 20.46086 295. RY (18) O 13 0.00000 7.06798 296. RY (19) O 13 0.00000 19.28038 297. RY (20) O 13 0.00000 14.97780 298. RY (21) O 13 0.00000 5.83872 299. RY (22) O 13 0.00000 7.57932 300. RY ( 1) H 14 0.00091 1.51584 301. RY ( 2) H 14 0.00057 1.71336 302. RY ( 3) H 14 0.00043 1.38566 303. RY ( 4) H 14 0.00015 2.03941 304. RY ( 5) H 14 0.00001 2.50353 305. RY ( 1) O 15 0.00224 0.83893 306. RY ( 2) O 15 0.00109 0.45762 307. RY ( 3) O 15 0.00037 1.53056 308. RY ( 4) O 15 0.00023 1.41616 309. RY ( 5) O 15 0.00020 1.56583 310. RY ( 6) O 15 0.00011 1.76313 311. RY ( 7) O 15 0.00009 1.19832 312. RY ( 8) O 15 0.00003 1.38295 313. RY ( 9) O 15 0.00002 1.71301 314. RY (10) O 15 0.00001 2.28215 315. RY (11) O 15 0.00001 2.32830 316. RY (12) O 15 0.00000 3.05810 317. RY (13) O 15 0.00000 23.35629 318. RY (14) O 15 0.00000 5.46129 319. RY (15) O 15 0.00000 5.30702 320. RY (16) O 15 0.00000 4.23092 321. RY (17) O 15 0.00000 3.19798 322. RY (18) O 15 0.00000 6.76192 323. RY (19) O 15 0.00000 5.50228 324. RY (20) O 15 0.00000 5.85649 325. RY (21) O 15 0.00000 7.99757 326. RY (22) O 15 0.00000 29.20262 327. RY ( 1) H 16 0.00090 1.56673 328. RY ( 2) H 16 0.00057 1.81372 329. RY ( 3) H 16 0.00037 2.10232 330. RY ( 4) H 16 0.00012 1.99179 331. RY ( 5) H 16 0.00002 2.22419 332. RY ( 1) H 17 0.00073 0.90243 333. RY ( 2) H 17 0.00024 2.61157 334. RY ( 3) H 17 0.00013 1.81527 335. RY ( 4) H 17 0.00005 2.19851 336. RY ( 5) H 17 0.00002 2.20659 337. RY ( 1) H 18 0.00094 0.95189 338. RY ( 2) H 18 0.00018 2.45415 339. RY ( 3) H 18 0.00012 1.80171 340. RY ( 4) H 18 0.00004 2.19236 341. RY ( 5) H 18 0.00002 2.24333 342. RY ( 1) H 19 0.00080 1.05688 343. RY ( 2) H 19 0.00016 2.35756 344. RY ( 3) H 19 0.00011 1.79633 345. RY ( 4) H 19 0.00004 2.19143 346. RY ( 5) H 19 0.00002 2.24310 347. RY ( 1) H 20 0.00100 0.93286 348. RY ( 2) H 20 0.00018 2.46360 349. RY ( 3) H 20 0.00011 1.79877 350. RY ( 4) H 20 0.00004 2.19264 351. RY ( 5) H 20 0.00002 2.26004 ------------------------------- Total Lewis 75.76312 ( 97.1322%) Valence non-Lewis 2.10442 ( 2.6980%) Rydberg non-Lewis 0.13246 ( 0.1698%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 13 2 15 2 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 D 4 5 S 4 17 S 5 6 S 5 8 S 6 7 D 8 9 S 8 12 S 9 10 S 9 11 S 12 13 S 12 15 S 13 14 S 15 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 12 initial TOPO matrices: NLS = 1; NBI = 11; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 11/130 0.05476115 11 296 -14 280 0 1.856 1.271 2 93/1381 0.05407944 101 3760 -16 0 0 0.068 0.030 QPNRT(93/1381): D(0)=0.07495630; D(w)=0.05407944; dbmax=0.068; dbrms=0.030 Timing(sec): search=347.29; Gram matrix=173.24; minimize=2.15; other=2.10 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 5. C 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 2 0 0 1 0 0 0 0 0 9. C 0 0 0 0 0 0 0 2 0 1 1 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 12. C 0 0 0 0 0 0 0 1 0 0 0 0 2 0 1 0 0 13. O 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. O 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 1 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 17. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 0 0 1 2. C 0 1 0 3. C 1 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. H 0 0 0 8. C 0 0 0 9. C 0 0 0 10. H 0 0 0 11. H 0 0 0 12. C 0 0 0 13. O 0 0 0 14. H 0 0 0 15. O 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 11.53 2 11.46 ( C 12- O 13), C 12- O 15, O 13, ( O 15) 3 11.38 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 4 11.32 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 12- O 13), C 12- O 15, O 13, ( O 15) 5 5.13 ( C 8- C 9), C 8- C 12, ( C 12- O 13), O 13 6 4.92 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 8- C 12, ( C 12- O 13), O 13 7 2.31 ( C 8- C 9), C 8- C 12, ( C 12- O 13), C 9, O 13, ( O 15) 8 2.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 8- C 12, ( C 12- O 13), C 9, O 13, ( O 15) 9 1.55 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- C 9, ( C 8- C 12), ( C 9- H 11), ( C 12- O 13), C 12- O 15, C 12, O 13, ( O 15) 10 1.33 ( C 12- O 13), C 12- O 15, ( O 15- H 16), H 16 11 1.19 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 12- O 13), C 12- O 15, ( O 15- H 16), H 16 12 1.07 C 8- C 9, ( C 8- C 12), ( C 9- H 11), ( C 12- O 13), C 12- O 15, C 12, O 13, ( O 15) 13 0.88 ( C 8- C 9), C 8- C 12, ( C 12- O 13), C 9 14 0.86 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 17), ( C 5- C 6), ( C 5- C 6), H 17 15 0.85 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 16 0.83 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 12), C 12- O 13, ( O 13- H 14), C 8 17 0.82 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 12), C 12- O 13, ( O 13- H 14), C 8 18 0.80 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), ( C 8- C 9), C 8, C 9 19 0.79 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 17), ( C 5- C 6), ( C 5- C 6), ( C 12- O 13), C 12- O 15, O 13, ( O 15), H 17 20 0.78 ( C 4- C 5), C 5- C 6, ( C 6- H 7), ( C 12- O 13), C 12- O 15, H 7, O 13, ( O 15) 21 0.71 ( C 5- C 8), C 8- C 9, ( C 9- H 10), C 5 22 0.70 ( C 5- C 8), C 8- C 9, ( C 9- H 10), ( C 12- O 13), C 12- O 15, C 5, O 13, ( O 15) 23 0.68 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 8- C 12, ( C 12- O 13), C 9 24 0.66 C 1- C 2, ( C 1- H 20), ( C 2- C 3), H 20 25 0.65 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), ( C 8- C 9), ( C 12- O 13), C 12- O 15, C 8, C 9, O 13, ( O 15) 26 0.65 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 18), C 4- C 5, ( C 5- C 6), H 18 27 0.62 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 18), C 4- C 5, ( C 5- C 6), C 1 28 0.61 C 1- C 2, ( C 1- H 20), ( C 2- C 3), C 3 29 0.61 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 17), ( C 5- C 6), ( C 5- C 6), C 6 30 0.60 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), C 2 31 0.60 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 19), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), H 19 32 0.59 C 1- C 2, ( C 1- H 20), ( C 2- C 3), ( C 12- O 13), C 12- O 15, O 13, ( O 15), H 20 33 0.58 C 1- C 2, ( C 1- C 6), ( C 2- H 19), H 19 34 0.58 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 18), C 4- C 5, ( C 5- C 6), ( C 12- O 13), C 12- O 15, O 13, ( O 15), H 18 35 0.56 ( C 2- C 3), C 3- C 4, ( C 4- H 17), C 2 36 0.56 ( C 5- C 8), ( C 8- C 9), C 5, C 8 37 0.55 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 18), C 4- C 5, ( C 5- C 6), ( C 12- O 13), C 12- O 15, C 1, O 13, ( O 15) 38 0.55 ( C 8- C 9), ( C 8- C 12), ( C 12- O 13), C 12- O 15, C 8, C 12, O 13, ( O 15) 39 0.54 C 1- C 2, ( C 1- H 20), ( C 2- C 3), ( C 12- O 13), C 12- O 15, C 3, O 13, ( O 15) 40 0.54 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 17), ( C 5- C 6), ( C 5- C 6), ( C 12- O 13), C 12- O 15, C 6, O 13, ( O 15) 41 0.53 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), ( C 12- O 13), C 12- O 15, C 2, O 13, ( O 15) 42 0.53 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 43 0.53 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 19), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 12- O 13), C 12- O 15, O 13, ( O 15), H 19 44 0.52 C 1- C 2, ( C 1- C 6), ( C 2- H 19), ( C 12- O 13), C 12- O 15, O 13, ( O 15), H 19 45 0.51 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 8- C 9, ( C 9- H 10), H 10 46 0.50 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 8- C 9, ( C 9- H 10), ( C 12- O 13), C 12- O 15, H 10, O 13, ( O 15) 47 0.50 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 8 48 0.49 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- C 9, ( C 8- C 12), ( C 9- H 11), ( C 12- O 13), C 12- O 15, H 11, O 13, ( O 15) 49 0.49 ( C 2- C 3), C 3- C 4, ( C 4- H 17), ( C 12- O 13), C 12- O 15, C 2, O 13, ( O 15) 50 0.49 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 8), ( C 12- O 13), C 12- O 15, C 8, O 13, ( O 15) 51 0.49 C 3- C 4, ( C 3- H 18), ( C 4- C 5), C 5 52 0.48 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 20), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5 53 0.46 ( C 4- C 5), C 5- C 6, ( C 6- H 7), ( C 12- O 13), C 12- O 15, C 4, O 13, ( O 15) 54 0.46 ( C 1- C 6), C 5- C 6, ( C 5- C 8), C 8 55 0.45 ( C 1- C 6), C 5- C 6, ( C 5- C 8), ( C 12- O 13), C 12- O 15, C 8, O 13, ( O 15) 56 0.43 ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 4 57 0.42 C 3- C 4, ( C 3- H 18), ( C 4- C 5), ( C 12- O 13), C 12- O 15, C 5, O 13, ( O 15) 58 0.42 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 20), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 12- O 13), C 12- O 15, C 5, O 13, ( O 15) 59 0.41 ( C 5- C 8), ( C 8- C 9), ( C 12- O 13), C 12- O 15, C 5, C 8, O 13, ( O 15) 60 0.41 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 6 61 0.39 C 1- C 2, ( C 1- C 6), ( C 2- H 19), C 6 62 0.37 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 19), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 4 63 0.36 ( C 8- C 12), C 12- O 13, ( O 13- H 14), C 8 64 0.34 ( C 12- O 13), ( C 12- O 13), C 12- O 15, C 12- O 15, ( O 15- H 16), O 13, O 13, ( O 15) 65 0.34 ( C 8- C 12), C 12- O 13, ( O 13- H 14), C 8 66 0.32 C 1- C 2, ( C 1- C 6), ( C 2- H 19), ( C 12- O 13), C 12- O 15, C 6, O 13, ( O 15) 67 0.32 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 3 68 0.32 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 8), ( C 12- O 13), C 12- O 15, C 3, O 13, ( O 15) 69 0.31 ( C 1- C 6), C 5- C 6, ( C 5- C 8), C 1 70 0.30 ( C 1- C 6), C 5- C 6, ( C 5- C 8), ( C 12- O 13), C 12- O 15, C 1, O 13, ( O 15) 71 0.30 ( C 8- C 9), C 8- C 12, ( C 12- O 13), C 9, O 13, ( O 15) 72 0.30 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 19), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 12- O 13), C 12- O 15, C 4, O 13, ( O 15) 73 0.27 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- C 9, ( C 8- C 12), ( C 9- H 11), H 11 74 0.26 ( C 8- C 9), C 8- C 12, ( C 12- O 13), C 9 75 0.22 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 20), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), H 20 76 0.21 ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 4 77 0.20 C 3- C 4, ( C 3- H 18), ( C 4- C 5), H 18 78 0.20 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 12- O 13), ( C 12- O 13), C 12- O 15, C 12- O 15, ( O 15- H 16), O 13, O 13, ( O 15) 79 0.17 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 12), C 12- O 13, ( O 13- H 14), H 14 80 0.15 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 12), C 12- O 13, ( O 13- H 14), H 14 81 0.15 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 20), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 12- O 13), C 12- O 15, O 13, ( O 15), H 20 82 0.13 C 3- C 4, ( C 3- H 18), ( C 4- C 5), ( C 12- O 13), C 12- O 15, O 13, ( O 15), H 18 others 0.55 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0177 1.5024 0.0000 0.0000 0.0000 1.4951 0.0000 0.0000 0.0000 c --- 1.4633 0.0000 0.0000 0.0000 1.4647 0.0000 0.0000 0.0000 i --- 0.0390 0.0000 0.0000 0.0000 0.0304 0.0000 0.0000 0.0000 2. C t 1.5024 0.0219 1.5099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4633 --- 1.4704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0390 --- 0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.5099 0.0179 1.4861 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4704 --- 1.4464 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0395 --- 0.0397 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4861 0.0237 1.5016 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4464 --- 1.4224 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0397 --- 0.0792 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5016 0.0418 1.4933 0.0000 0.9318 0.0000 c 0.0000 0.0000 0.0000 1.4224 --- 1.4014 0.0000 0.9008 0.0000 i 0.0000 0.0000 0.0000 0.0792 --- 0.0918 0.0000 0.0310 0.0000 6. C t 1.4951 0.0000 0.0000 0.0000 1.4933 0.0227 0.9614 0.0000 0.0000 c 1.4647 0.0000 0.0000 0.0000 1.4014 --- 0.7414 0.0000 0.0000 i 0.0304 0.0000 0.0000 0.0000 0.0918 --- 0.2200 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9614 0.0172 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7414 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2200 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.9318 0.0000 0.0000 0.0721 1.8508 c 0.0000 0.0000 0.0000 0.0000 0.9008 0.0000 0.0000 --- 1.5958 i 0.0000 0.0000 0.0000 0.0000 0.0310 0.0000 0.0000 --- 0.2550 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8508 0.0815 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5958 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2550 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9758 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7572 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2186 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9650 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7498 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2152 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0115 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0885 0.0000 13. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.9607 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7389 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2218 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.9637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.9640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9637 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7457 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2180 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9607 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7389 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2218 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 1.1000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9758 0.9650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7572 0.7498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2186 0.2152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0327 1.4331 0.0000 1.4264 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.7950 0.0000 0.7991 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.6382 0.0000 0.6273 0.0000 0.0000 0.0000 13. O t 0.0000 0.0000 1.4331 1.5497 0.9733 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7950 --- 0.4334 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.6382 --- 0.5399 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9733 0.0032 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.4334 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.5399 --- 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 1.4264 0.0000 0.0000 1.5562 0.9693 0.0000 0.0000 c 0.0000 0.0000 0.7991 0.0000 0.0000 --- 0.4218 0.0000 0.0000 i 0.0000 0.0000 0.6273 0.0000 0.0000 --- 0.5475 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9693 0.0252 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.4218 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.5475 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0173 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.0000 0.9634 c 0.0000 0.7462 i 0.0000 0.2172 2. C t 0.9640 0.0000 c 0.7478 0.0000 i 0.2162 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0222 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0161 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9609 3.6742 0.2867 7.9572 2. C 3.9763 3.6815 0.2948 7.9964 3. C 3.9598 3.6625 0.2972 7.9554 4. C 3.9484 3.6077 0.3407 7.9443 5. C 3.9267 3.7247 0.2020 7.9369 6. C 3.9498 3.6075 0.3423 7.9451 7. H 0.9614 0.7414 0.2200 1.9573 8. C 3.8826 3.5082 0.3744 7.9094 9. C 3.7917 3.1029 0.6888 7.7464 10. H 0.9758 0.7572 0.2186 1.9719 11. H 0.9650 0.7498 0.2152 1.9456 12. C 3.9596 2.6056 1.3540 7.9844 13. O 2.4064 1.2284 1.1780 7.9123 14. H 0.9733 0.4334 0.5399 1.9530 15. O 2.3958 1.2209 1.1748 7.9039 16. H 0.9693 0.4218 0.5475 1.9891 17. H 0.9607 0.7389 0.2218 1.9559 18. H 0.9637 0.7457 0.2180 1.9587 19. H 0.9640 0.7478 0.2162 1.9724 20. H 0.9634 0.7462 0.2172 1.9590 $NRTSTR STR ! Wgt=11.53%; rhoNL=1.99770; D(0)=0.07546 LONE 13 1 15 2 END BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 19 D 3 4 S 3 18 S 4 5 S 4 17 D 5 6 S 5 8 S 6 7 D 8 9 S 8 12 S 9 10 S 9 11 D 12 13 S 12 15 S 13 14 S 15 16 END END STR ! Wgt=11.46%; rhoNL=1.99129; D(0)=0.07534 LONE 13 2 15 1 END BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 19 D 3 4 S 3 18 S 4 5 S 4 17 D 5 6 S 5 8 S 6 7 D 8 9 S 8 12 S 9 10 S 9 11 S 12 13 D 12 15 S 13 14 S 15 16 END END STR ! Wgt=11.38%; rhoNL=1.97749; D(0)=0.07508 LONE 13 1 15 2 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 D 4 5 S 4 17 S 5 6 S 5 8 S 6 7 D 8 9 S 8 12 S 9 10 S 9 11 D 12 13 S 12 15 S 13 14 S 15 16 END END STR ! Wgt=11.32%; rhoNL=1.97107; D(0)=0.07496 LONE 13 2 15 1 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 D 4 5 S 4 17 S 5 6 S 5 8 S 6 7 D 8 9 S 8 12 S 9 10 S 9 11 S 12 13 D 12 15 S 13 14 S 15 16 END END STR ! Wgt=5.13%; rhoNL=2.71892; D(0)=0.08803 LONE 13 2 15 2 END BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 19 D 3 4 S 3 18 S 4 5 S 4 17 D 5 6 S 5 8 S 6 7 S 8 9 D 8 12 S 9 10 S 9 11 S 12 13 S 12 15 S 13 14 S 15 16 END END STR ! Wgt=4.92%; rhoNL=2.69871; D(0)=0.08770 LONE 13 2 15 2 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 D 4 5 S 4 17 S 5 6 S 5 8 S 6 7 S 8 9 D 8 12 S 9 10 S 9 11 S 12 13 S 12 15 S 13 14 S 15 16 END END STR ! Wgt=2.31%; rhoNL=3.68458; D(0)=0.10247 LONE 9 1 13 2 15 1 END BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 19 D 3 4 S 3 18 S 4 5 S 4 17 D 5 6 S 5 8 S 6 7 S 8 9 D 8 12 S 9 10 S 9 11 S 12 13 S 12 15 S 13 14 S 15 16 END END STR ! Wgt=2.11%; rhoNL=3.66437; D(0)=0.10219 LONE 9 1 13 2 15 1 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 D 4 5 S 4 17 S 5 6 S 5 8 S 6 7 S 8 9 D 8 12 S 9 10 S 9 11 S 12 13 S 12 15 S 13 14 S 15 16 END END STR ! Wgt=1.55%; rhoNL=3.64248; D(0)=0.10188 LONE 12 1 13 2 15 1 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 D 4 5 S 4 17 S 5 6 S 5 8 S 6 7 T 8 9 S 9 10 S 12 13 D 12 15 S 13 14 S 15 16 END END STR ! Wgt=1.33%; rhoNL=3.71184; D(0)=0.10285 LONE 13 1 15 2 16 1 END BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 19 D 3 4 S 3 18 S 4 5 S 4 17 D 5 6 S 5 8 S 6 7 D 8 9 S 8 12 S 9 10 S 9 11 S 12 13 D 12 15 S 13 14 END END STR ! Wgt=1.19%; rhoNL=3.69163; D(0)=0.10257 LONE 13 1 15 2 16 1 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 D 4 5 S 4 17 S 5 6 S 5 8 S 6 7 D 8 9 S 8 12 S 9 10 S 9 11 S 12 13 D 12 15 S 13 14 END END STR ! Wgt=1.07%; rhoNL=3.66271; D(0)=0.10217 LONE 12 1 13 2 15 1 END BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 19 D 3 4 S 3 18 S 4 5 S 4 17 D 5 6 S 5 8 S 6 7 T 8 9 S 9 10 S 12 13 D 12 15 S 13 14 S 15 16 END END $END NBO analysis completed in 530.84 CPU seconds (534 wall seconds) Maximum scratch memory used by NBO was 59604162 words (454.74 MB) Maximum scratch memory used by G16NBO was 195682 words (1.49 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556670/Gau-11593.EUF" Read unf file /scratch/webmo-13362/556670/Gau-11593.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C9H9O2(+1) O-protonated atropic acid anti B3LYP/6-311+G(2d,p) NAtoms= 20 NBasis= 351 NBsUse= 351 ICharg= 1 Multip= 1 NE= 78 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 NRI=1 N= 20 Recovered energy= -498.784554874 dipole= -2.382331483993 -0.326435068324 -0.318330722368 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C9H9O2(1+)\BESSELMAN\06-J an-2021\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF= (PCM,Solvent=Water) Geom=Connectivity\\C9H9O2(+1) O-protonated atropic acid anti B3LYP/6-311+G(2d,p)\\1,1\C\C,1,1.392417588\C,2,1.39082628,1 ,119.9702277\C,3,1.39145275,2,120.1345686,1,0.0385116,0\C,4,1.40070805 5,3,120.1227562,2,0.11165862,0\C,1,1.389175379,2,120.193726,3,-0.25887 002,0\H,6,1.082993395,1,120.1488529,2,-179.1460147,0\C,5,1.489637864,6 ,119.7799987,1,179.0570262,0\C,8,1.342136876,5,124.1987685,6,-58.36509 353,0\H,9,1.081470828,8,121.8542351,5,177.3283607,0\H,9,1.08189635,8,1 20.4266286,5,-2.19191056,0\C,8,1.454445284,5,117.6434357,6,118.467193, 0\O,12,1.285531297,8,120.3306364,5,175.2480556,0\H,13,0.97600666,12,11 2.4252344,8,178.3154201,0\O,12,1.287538861,8,122.8074068,5,-5.29250947 ,0\H,15,0.979917378,12,111.7030446,8,0.39939304,0\H,4,1.084064805,5,12 0.3704407,6,177.9082878,0\H,3,1.082715884,4,119.596478,5,179.4592238,0 \H,2,1.082969508,1,120.0266517,6,179.7831981,0\H,1,1.082840237,2,120.1 553821,3,-179.8870926,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-498.78 45549\RMSD=3.396e-09\Dipole=2.1015975,0.8905227,-0.8207649\Quadrupole= 9.0758597,-6.3269809,-2.7488788,6.0620069,-5.9890443,1.5396466\PG=C01 [X(C9H9O2)]\\@ The archive entry for this job was punched. DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 2 hours 0 minutes 19.4 seconds. Elapsed time: 0 days 0 hours 10 minutes 47.3 seconds. File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 6 20:19:24 2021.