Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265155/Gau-20349.inp" -scrdir="/scratch/webmo-13362/265155/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20350. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Jun-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ----------------------- R-Benzoin (Conformer 2) ----------------------- Symbolic Z-matrix: Charge = 0 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 1 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.53103 B2 1.49417 B3 1.40296 B4 1.39222 B5 1.39816 B6 1.39636 B7 1.40292 B8 1.08536 B9 1.0874 B10 1.08747 B11 1.08738 B12 1.08649 B13 1.22919 B14 1.51342 B15 1.40208 B16 1.39415 B17 1.39855 B18 1.39624 B19 1.39691 B20 1.0898 B21 1.08748 B22 1.08731 B23 1.08745 B24 1.08795 B25 1.42247 B26 0.97408 B27 1.10183 A1 118.85942 A2 117.23908 A3 120.23143 A4 120.12168 A5 119.82675 A6 119.56975 A7 120.73596 A8 119.68389 A9 120.12895 A10 120.01587 A11 121.34748 A12 121.10336 A13 109.26476 A14 118.76653 A15 119.99485 A16 120.23564 A17 119.92234 A18 119.93842 A19 119.97769 A20 120.12412 A21 120.06284 A22 119.78567 A23 119.08832 A24 106.55627 A25 106.13055 A26 108.99509 D1 168.77071 D2 -179.48952 D3 -0.20781 D4 -0.2912 D5 0.24237 D6 177.88347 D7 179.40056 D8 -179.90081 D9 179.89308 D10 179.66327 D11 -12.24222 D12 80.3786 D13 55.53704 D14 177.19011 D15 -0.58475 D16 -0.11345 D17 -0.07223 D18 -179.11433 D19 -179.3273 D20 179.86377 D21 179.57336 D22 -2.71748 D23 -158.93423 D24 -167.89497 D25 -39.34534 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 1.531032 3 6 0 1.308607 0.000000 2.252213 4 6 0 1.280462 0.242909 3.633697 5 6 0 2.464668 0.267578 4.365356 6 6 0 3.688634 0.045847 3.726932 7 6 0 3.720107 -0.206610 2.353941 8 6 0 2.537570 -0.223025 1.613385 9 1 0 2.578560 -0.446511 0.552079 10 1 0 4.669583 -0.389646 1.856509 11 1 0 4.613554 0.063492 4.298603 12 1 0 2.436434 0.462732 5.434704 13 1 0 0.318031 0.407208 4.110352 14 8 0 -1.064034 -0.018606 2.146176 15 6 0 0.238785 -1.408580 -0.499329 16 6 0 -0.615488 -2.432179 -0.065409 17 6 0 -0.455395 -3.727837 -0.554593 18 6 0 0.547824 -4.009466 -1.487426 19 6 0 1.391005 -2.989556 -1.932738 20 6 0 1.229897 -1.689821 -1.446839 21 1 0 1.878301 -0.890384 -1.804795 22 1 0 2.165108 -3.202612 -2.666209 23 1 0 0.671601 -5.021416 -1.865415 24 1 0 -1.115453 -4.520583 -0.210470 25 1 0 -1.399139 -2.198456 0.652150 26 8 0 -1.272372 0.490094 -0.405343 27 1 0 -1.341682 0.306510 -1.359456 28 1 0 0.805685 0.660511 -0.358630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531032 0.000000 3 C 2.604787 1.494174 0.000000 4 C 3.860355 2.473821 1.402960 0.000000 5 C 5.020211 3.765578 2.423520 1.392220 0.000000 6 C 5.243868 4.293030 2.800255 2.418019 1.398157 7 C 4.407145 3.815635 2.422472 2.791364 2.418010 8 C 3.015297 2.548683 1.402923 2.424681 2.796311 9 H 2.674535 2.794046 2.168549 3.414195 3.881234 10 H 5.040184 4.697102 3.406548 3.878745 3.404102 11 H 6.306100 5.380368 3.887727 3.403497 2.159588 12 H 5.973804 4.624823 3.407985 2.151329 1.087376 13 H 4.142699 2.630562 2.144701 1.086494 2.166235 14 O 2.395534 1.229193 2.375082 2.788866 4.178325 15 C 1.513422 2.482636 3.271024 4.571041 5.606177 16 C 2.509701 2.973708 3.871564 4.943087 6.033881 17 C 3.796278 4.295810 4.988650 6.026757 6.978252 18 C 4.311423 5.048467 5.535297 6.696668 7.498164 19 C 3.822018 4.782263 5.143739 6.437877 7.171309 20 C 2.541945 3.638111 4.067514 5.435977 6.256011 21 H 2.752832 3.930462 4.192451 5.587393 6.305193 22 H 4.696072 5.706246 5.931373 7.234848 7.846965 23 H 5.398652 6.099304 6.524971 7.637019 8.367261 24 H 4.660923 4.971191 5.690039 6.573347 7.528741 25 H 2.686279 2.750133 3.837355 4.693628 5.899002 26 O 1.422471 2.368263 3.736876 4.784549 6.064202 27 H 1.934472 3.201403 4.490227 5.640148 6.874830 28 H 1.101825 2.157828 2.739654 4.042089 5.022217 6 7 8 9 10 6 C 0.000000 7 C 1.396363 0.000000 8 C 2.421636 1.395381 0.000000 9 H 3.399172 2.146483 1.085355 0.000000 10 H 2.156479 1.087403 2.152290 2.465188 0.000000 11 H 1.087472 2.157061 3.406200 4.293920 2.484411 12 H 2.158305 3.403959 3.883680 4.968596 4.303136 13 H 3.411533 3.877612 3.399764 4.301178 4.964957 14 O 5.009072 4.792340 3.646533 3.999092 5.752908 15 C 5.646070 4.658915 3.339688 2.739632 5.120564 16 C 6.248834 5.440937 4.200058 3.811313 5.983117 17 C 7.053022 6.188168 5.093297 4.603988 6.574369 18 C 7.314355 6.267472 5.283111 4.580188 6.424477 19 C 6.820897 5.616505 4.641476 3.748557 5.645087 20 C 5.985469 4.779852 3.636821 2.713002 4.943076 21 H 5.895238 4.599444 3.544567 2.498448 4.631106 22 H 7.331157 6.049459 5.227962 4.257277 5.885588 23 H 8.127360 7.090748 6.213569 5.514574 7.161695 24 H 7.709388 6.969161 5.927903 5.552052 7.402952 25 H 6.354259 5.750671 4.508212 4.347575 6.446058 26 O 6.471834 5.746642 4.370293 4.077200 6.418469 27 H 7.158448 6.298756 4.915973 4.425981 6.852910 28 H 5.037958 4.074776 2.769278 2.279907 4.575957 11 12 13 14 15 11 H 0.000000 12 H 2.487965 0.000000 13 H 4.313363 2.498925 0.000000 14 O 6.072453 4.826943 2.439141 0.000000 15 C 6.657759 6.598804 4.955050 3.260071 0.000000 16 C 7.253679 6.924303 5.135226 3.304184 1.402078 17 C 7.976335 7.860993 6.281599 4.628497 2.421547 18 C 8.160716 8.454779 7.134069 5.632772 2.799366 19 C 7.650852 8.203074 7.014857 5.611711 2.425234 20 C 6.894443 7.310598 6.009276 4.578737 1.399705 21 H 6.755957 7.385985 6.253571 5.002749 2.158884 22 H 8.072851 8.895681 7.897105 6.612435 3.409493 23 H 8.910129 9.299583 8.081136 6.643297 3.886657 24 H 8.612027 8.325702 6.708763 5.081754 3.406165 25 H 7.386846 6.683289 4.658037 2.663861 2.152348 26 O 7.546736 6.918246 4.788293 2.610063 2.428455 27 H 8.218122 7.775550 5.716956 3.531606 2.485806 28 H 6.045338 6.021725 4.502640 3.198609 2.149956 16 17 18 19 20 16 C 0.000000 17 C 1.394152 0.000000 18 C 2.421418 1.398550 0.000000 19 C 2.797071 2.419408 1.396236 0.000000 20 C 2.421754 2.791025 2.418187 1.396913 0.000000 21 H 3.409044 3.880758 3.405814 2.158785 1.089798 22 H 3.884513 3.406144 2.157811 1.087478 2.156391 23 H 3.405990 2.159102 1.087308 2.156508 3.403884 24 H 2.152311 1.087449 2.158321 3.404789 3.878465 25 H 1.087945 2.164691 3.412947 3.884892 3.402395 26 O 3.014420 4.298915 4.972933 4.640526 3.478231 27 H 3.114857 4.208238 4.713201 4.319755 3.256685 28 H 3.416203 4.570155 4.811379 4.017886 2.624541 21 22 23 24 25 21 H 0.000000 22 H 2.484088 0.000000 23 H 4.304094 2.485937 0.000000 24 H 4.968177 4.304624 2.486612 0.000000 25 H 4.299912 4.972292 4.312215 2.493364 0.000000 26 O 3.713613 5.528459 6.023918 5.016920 2.891827 27 H 3.463983 5.130217 5.718050 4.967110 3.213210 28 H 2.376378 4.700710 5.879853 5.527790 3.749215 26 27 28 26 O 0.000000 27 H 0.974084 0.000000 28 H 2.085556 2.395445 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.616927 1.130653 -0.971737 2 6 0 0.577681 1.335066 -0.036224 3 6 0 1.660493 0.305713 -0.013746 4 6 0 2.844538 0.633929 0.663460 5 6 0 3.897996 -0.274875 0.714229 6 6 0 3.779236 -1.522083 0.093575 7 6 0 2.598530 -1.856728 -0.572590 8 6 0 1.542779 -0.946484 -0.635307 9 1 0 0.623043 -1.233441 -1.135044 10 1 0 2.499373 -2.829954 -1.047400 11 1 0 4.601417 -2.232672 0.134532 12 1 0 4.815394 -0.011762 1.235323 13 1 0 2.913285 1.606303 1.143284 14 8 0 0.625774 2.323301 0.693156 15 6 0 -1.591883 0.165284 -0.333012 16 6 0 -2.087169 0.454233 0.946450 17 6 0 -3.030951 -0.386512 1.534739 18 6 0 -3.496090 -1.512627 0.848115 19 6 0 -3.015882 -1.795371 -0.432092 20 6 0 -2.073097 -0.952185 -1.025017 21 1 0 -1.708616 -1.164239 -2.029928 22 1 0 -3.383410 -2.664035 -0.973344 23 1 0 -4.230531 -2.167646 1.310483 24 1 0 -3.407626 -0.162987 2.530077 25 1 0 -1.725870 1.339157 1.466063 26 8 0 -1.202217 2.412230 -1.167749 27 1 0 -2.062883 2.254103 -1.595638 28 1 0 -0.257553 0.714839 -1.926707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8800366 0.3622266 0.3034147 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.7065696293 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.854644914 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10745341D+02 Disk-based method using OVN memory for 40 occupieds at a time. Estimated scratch disk usage= 645277056 words. Actual scratch disk usage= 626837376 words. GetIJB would need an additional 10642477 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 1 to 40 NPSUse= 9 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1056834292D+00 E2= -0.2893682935D+00 alpha-beta T2 = 0.5407714645D+00 E2= -0.1551846063D+01 beta-beta T2 = 0.1056834292D+00 E2= -0.2893682935D+00 ANorm= 0.1323683619D+01 E2 = -0.2130582650D+01 EUMP2 = -0.68898522756426D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56851 -20.55055 -11.33449 -11.30244 -11.25398 Alpha occ. eigenvalues -- -11.25276 -11.25163 -11.25106 -11.24877 -11.24781 Alpha occ. eigenvalues -- -11.24661 -11.24563 -11.24524 -11.24450 -11.24256 Alpha occ. eigenvalues -- -11.24207 -1.38475 -1.35168 -1.16256 -1.15770 Alpha occ. eigenvalues -- -1.06147 -1.03178 -1.02202 -1.02114 -0.95575 Alpha occ. eigenvalues -- -0.86094 -0.83729 -0.83300 -0.81482 -0.75328 Alpha occ. eigenvalues -- -0.72530 -0.70234 -0.68383 -0.65866 -0.65008 Alpha occ. eigenvalues -- -0.63766 -0.62386 -0.60972 -0.60196 -0.59703 Alpha occ. eigenvalues -- -0.59260 -0.59042 -0.54756 -0.53509 -0.51819 Alpha occ. eigenvalues -- -0.50670 -0.50500 -0.49822 -0.49539 -0.48498 Alpha occ. eigenvalues -- -0.45149 -0.41305 -0.34669 -0.34210 -0.33930 Alpha occ. eigenvalues -- -0.33434 Alpha virt. eigenvalues -- 0.08242 0.12433 0.13201 0.13701 0.20895 Alpha virt. eigenvalues -- 0.22947 0.23839 0.23996 0.26523 0.29234 Alpha virt. eigenvalues -- 0.29717 0.30775 0.31027 0.32310 0.33016 Alpha virt. eigenvalues -- 0.33558 0.34312 0.35861 0.36888 0.41428 Alpha virt. eigenvalues -- 0.42405 0.42882 0.45203 0.46841 0.47101 Alpha virt. eigenvalues -- 0.47431 0.49444 0.50803 0.51872 0.53361 Alpha virt. eigenvalues -- 0.56191 0.59790 0.65583 0.70085 0.72019 Alpha virt. eigenvalues -- 0.72646 0.73650 0.74661 0.75504 0.76662 Alpha virt. eigenvalues -- 0.76772 0.77585 0.78910 0.79332 0.80753 Alpha virt. eigenvalues -- 0.81035 0.82233 0.82549 0.82768 0.83025 Alpha virt. eigenvalues -- 0.83361 0.83541 0.83618 0.85958 0.86908 Alpha virt. eigenvalues -- 0.87481 0.89180 0.90654 0.91479 0.93326 Alpha virt. eigenvalues -- 0.96829 0.97728 0.99526 1.01322 1.03726 Alpha virt. eigenvalues -- 1.05790 1.06615 1.08765 1.09345 1.09928 Alpha virt. eigenvalues -- 1.10279 1.10582 1.10951 1.11631 1.13187 Alpha virt. eigenvalues -- 1.13389 1.14059 1.16524 1.16753 1.18989 Alpha virt. eigenvalues -- 1.19418 1.19984 1.21537 1.23029 1.24859 Alpha virt. eigenvalues -- 1.25557 1.27564 1.29523 1.30661 1.30945 Alpha virt. eigenvalues -- 1.34072 1.34286 1.37384 1.38816 1.40066 Alpha virt. eigenvalues -- 1.41941 1.43257 1.45104 1.46696 1.47296 Alpha virt. eigenvalues -- 1.50221 1.54203 1.55591 1.59095 1.63237 Alpha virt. eigenvalues -- 1.64316 1.66499 1.67607 1.69058 1.69535 Alpha virt. eigenvalues -- 1.71117 1.72245 1.72822 1.75237 1.75409 Alpha virt. eigenvalues -- 1.76935 1.77550 1.78457 1.78714 1.81231 Alpha virt. eigenvalues -- 1.88590 1.91663 1.97616 2.01024 2.04813 Alpha virt. eigenvalues -- 2.06157 2.06526 2.09219 2.10593 2.12004 Alpha virt. eigenvalues -- 2.14949 2.15366 2.16738 2.19474 2.20095 Alpha virt. eigenvalues -- 2.23573 2.26231 2.27303 2.29500 2.29931 Alpha virt. eigenvalues -- 2.30928 2.35407 2.35851 2.37732 2.37829 Alpha virt. eigenvalues -- 2.39487 2.43794 2.44638 2.45031 2.45701 Alpha virt. eigenvalues -- 2.46338 2.47464 2.47744 2.50608 2.54567 Alpha virt. eigenvalues -- 2.57066 2.58727 2.61165 2.62563 2.62663 Alpha virt. eigenvalues -- 2.63687 2.66326 2.71596 2.72259 2.77339 Alpha virt. eigenvalues -- 2.81735 2.83726 2.88799 2.89514 2.92215 Alpha virt. eigenvalues -- 2.93280 2.94897 2.95624 2.98610 3.01056 Alpha virt. eigenvalues -- 3.03256 3.06174 3.09018 3.09747 3.10477 Alpha virt. eigenvalues -- 3.10763 3.11620 3.14787 3.21418 3.25032 Alpha virt. eigenvalues -- 3.29375 3.35679 3.38585 3.43562 3.53683 Alpha virt. eigenvalues -- 3.77397 3.79281 4.24153 4.47325 4.50425 Alpha virt. eigenvalues -- 4.51064 4.53396 4.54178 4.56934 4.60226 Alpha virt. eigenvalues -- 4.73393 4.74767 4.78088 4.80561 4.86915 Alpha virt. eigenvalues -- 5.01270 5.13185 5.15504 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.56851 -20.55055 -11.33449 -11.30244 -11.25398 1 1 C 1S -0.00004 -0.00002 0.00953 0.99609 0.00008 2 2S 0.00013 -0.00005 0.00099 0.02874 0.00004 3 2PX -0.00012 -0.00003 0.00011 -0.00029 -0.00001 4 2PY 0.00032 -0.00002 0.00009 0.00051 0.00001 5 2PZ -0.00006 -0.00004 0.00022 0.00036 -0.00002 6 3S 0.00089 0.00047 -0.00052 -0.02382 -0.00062 7 3PX -0.00050 -0.00030 0.00390 0.00005 -0.00009 8 3PY -0.00001 0.00002 -0.00114 -0.00003 0.00018 9 3PZ 0.00020 0.00022 -0.00205 -0.00439 0.00013 10 4XX -0.00005 -0.00002 -0.00020 -0.00121 0.00000 11 4YY 0.00002 -0.00003 -0.00018 -0.00109 -0.00002 12 4ZZ -0.00009 -0.00006 -0.00015 -0.00111 0.00002 13 4XY -0.00004 -0.00002 -0.00015 -0.00011 0.00000 14 4XZ 0.00001 -0.00001 -0.00019 -0.00005 0.00000 15 4YZ -0.00002 -0.00003 -0.00003 0.00004 0.00002 16 2 C 1S -0.00001 -0.00002 0.99593 -0.00968 -0.00043 17 2S 0.00001 0.00042 0.02718 -0.00013 -0.00011 18 2PX 0.00000 0.00002 -0.00012 -0.00010 -0.00001 19 2PY 0.00003 -0.00001 0.00015 -0.00021 0.00002 20 2PZ 0.00001 -0.00001 0.00026 -0.00009 0.00001 21 3S 0.00048 0.00000 -0.01120 0.00348 0.00053 22 3PX 0.00048 0.00006 -0.00044 -0.00539 0.00009 23 3PY -0.00061 -0.00069 0.00712 0.00015 -0.00056 24 3PZ -0.00009 -0.00042 0.00407 -0.00332 -0.00036 25 4XX -0.00005 -0.00007 -0.00144 -0.00015 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0.000001 -0.041552 -0.033813 -0.041544 0.552121 20 C 0.000000 -0.000037 0.558807 -0.042887 -0.035201 -0.044518 21 H 0.000000 0.000000 -0.035691 0.002626 0.000098 0.002331 22 H 0.000000 0.000000 0.002173 0.000146 0.002423 -0.028931 23 H 0.000000 0.000000 0.000175 0.002396 -0.029593 0.382153 24 H 0.000000 0.000000 0.002104 -0.028812 0.382235 -0.029979 25 H -0.000001 0.006375 -0.026922 0.371505 -0.023771 0.002050 26 O -0.000004 0.000607 -0.057118 0.003724 0.000304 -0.000003 27 H 0.000000 -0.000071 0.001444 -0.000060 -0.000121 -0.000028 28 H -0.000012 0.002012 -0.067475 0.005816 0.000053 -0.000041 19 20 21 22 23 24 1 C 0.002833 -0.035533 -0.002133 -0.000088 0.000005 -0.000089 2 C -0.000158 0.001489 0.000052 0.000001 0.000000 -0.000004 3 C 0.000000 -0.000056 0.000031 0.000000 0.000000 -0.000001 4 C 0.000000 0.000010 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C -0.000002 0.000027 -0.000006 0.000000 0.000000 0.000000 8 C -0.000141 -0.003911 -0.000229 -0.000002 0.000000 0.000000 9 H 0.000185 0.004490 0.000307 0.000001 0.000000 0.000000 10 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000001 -0.000037 0.000000 0.000000 0.000000 0.000000 15 C -0.041552 0.558807 -0.035691 0.002173 0.000175 0.002104 16 C -0.033813 -0.042887 0.002626 0.000146 0.002396 -0.028812 17 C -0.041544 -0.035201 0.000098 0.002423 -0.029593 0.382235 18 C 0.552121 -0.044518 0.002331 -0.028931 0.382153 -0.029979 19 C 4.896303 0.538583 -0.026407 0.381730 -0.030006 0.002433 20 C 0.538583 4.931298 0.379854 -0.029935 0.002547 0.000196 21 H -0.026407 0.379854 0.475508 -0.001380 -0.000102 0.000009 22 H 0.381730 -0.029935 -0.001380 0.468747 -0.001429 -0.000099 23 H -0.030006 0.002547 -0.000102 -0.001429 0.467207 -0.001418 24 H 0.002433 0.000196 0.000009 -0.000099 -0.001418 0.462936 25 H 0.000068 0.002450 -0.000094 0.000008 -0.000085 -0.000978 26 O -0.000014 -0.001065 -0.000004 0.000000 0.000000 0.000001 27 H -0.000066 0.001504 0.000044 0.000001 0.000000 0.000001 28 H 0.000398 -0.003070 0.002415 -0.000003 0.000000 0.000002 25 26 27 28 1 C -0.003451 0.236220 -0.027020 0.424248 2 C 0.001306 -0.054332 0.007236 -0.057262 3 C 0.000509 0.001069 -0.000168 0.008605 4 C -0.000020 -0.000042 0.000003 -0.000247 5 C 0.000000 0.000000 0.000000 -0.000025 6 C 0.000000 0.000000 0.000000 0.000004 7 C 0.000001 0.000000 0.000000 -0.000001 8 C -0.000056 0.000085 0.000013 -0.002181 9 H -0.000001 0.000044 0.000007 -0.000374 10 H 0.000000 0.000000 0.000000 -0.000002 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H -0.000001 -0.000004 0.000000 -0.000012 14 O 0.006375 0.000607 -0.000071 0.002012 15 C -0.026922 -0.057118 0.001444 -0.067475 16 C 0.371505 0.003724 -0.000060 0.005816 17 C -0.023771 0.000304 -0.000121 0.000053 18 C 0.002050 -0.000003 -0.000028 -0.000041 19 C 0.000068 -0.000014 -0.000066 0.000398 20 C 0.002450 -0.001065 0.001504 -0.003070 21 H -0.000094 -0.000004 0.000044 0.002415 22 H 0.000008 0.000000 0.000001 -0.000003 23 H -0.000085 0.000000 0.000000 0.000000 24 H -0.000978 0.000001 0.000001 0.000002 25 H 0.411292 0.001690 -0.000095 0.000078 26 O 0.001690 8.369994 0.255223 -0.033710 27 H -0.000095 0.255223 0.324124 -0.001835 28 H 0.000078 -0.033710 -0.001835 0.541738 Mulliken charges: 1 1 C 0.093923 2 C 0.527167 3 C -0.100411 4 C -0.171060 5 C -0.212319 6 C -0.181834 7 C -0.217301 8 C -0.192760 9 H 0.221922 10 H 0.206951 11 H 0.211345 12 H 0.210291 13 H 0.254623 14 O -0.556558 15 C -0.062467 16 C -0.194261 17 C -0.198868 18 C -0.197620 19 C -0.200952 20 C -0.225035 21 H 0.202771 22 H 0.206637 23 H 0.208150 24 H 0.211463 25 H 0.258143 26 O -0.722673 27 H 0.439863 28 H 0.180869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274793 2 C 0.527167 3 C -0.100411 4 C 0.083563 5 C -0.002028 6 C 0.029511 7 C -0.010350 8 C 0.029163 14 O -0.556558 15 C -0.062467 16 C 0.063883 17 C 0.012595 18 C 0.010530 19 C 0.005685 20 C -0.022264 26 O -0.282810 Electronic spatial extent (au): = 3754.6930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7001 Y= -4.4899 Z= -1.5202 Tot= 4.7917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2012 YY= -100.5747 ZZ= -88.3389 XY= -0.7161 XZ= 1.6265 YZ= 1.3704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8371 YY= -11.5365 ZZ= 0.6993 XY= -0.7161 XZ= 1.6265 YZ= 1.3704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0747 YYY= -32.6175 ZZZ= -4.8493 XYY= -3.8896 XXY= -13.5323 XXZ= 21.7676 XZZ= -21.7002 YZZ= 7.5020 YYZ= -10.9336 XYZ= 6.6473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3224.4649 YYYY= -1219.2701 ZZZZ= -486.7837 XXXY= -15.6509 XXXZ= 53.4058 YYYX= -12.5928 YYYZ= 13.9733 ZZZX= 1.8641 ZZZY= -2.3952 XXYY= -658.7036 XXZZ= -620.1147 YYZZ= -271.4114 XXYZ= -13.2608 YYXZ= 4.6300 ZZXY= -1.1808 N-N= 1.008706569629D+03 E-N=-3.622457720110D+03 KE= 6.852719965088D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.568505 29.146938 2 O -20.550548 29.149440 3 O -11.334491 16.012451 4 O -11.302439 16.012773 5 O -11.253981 16.001227 6 O -11.252764 15.998749 7 O -11.251629 16.001705 8 O -11.251064 16.006841 9 O -11.248774 16.001789 10 O -11.247806 15.997346 11 O -11.246611 16.008890 12 O -11.245633 16.003573 13 O -11.245244 16.006024 14 O -11.244495 16.003904 15 O -11.242561 16.007773 16 O -11.242071 16.008532 17 O -1.384753 2.452868 18 O -1.351683 2.606281 19 O -1.162558 1.475531 20 O -1.157702 1.470944 21 O -1.061467 1.585616 22 O -1.031780 1.605539 23 O -1.022016 1.562847 24 O -1.021141 1.566781 25 O -0.955750 1.644786 26 O -0.860941 1.578637 27 O -0.837294 1.399039 28 O -0.832996 1.435166 29 O -0.814815 1.498132 30 O -0.753278 1.514826 31 O -0.725301 1.229965 32 O -0.702341 1.181236 33 O -0.683833 1.347045 34 O -0.658660 1.333444 35 O -0.650082 1.573499 36 O -0.637659 1.634395 37 O -0.623861 1.412029 38 O -0.609724 1.532102 39 O -0.601956 1.649584 40 O -0.597026 1.350565 41 O -0.592603 1.357554 42 O -0.590416 1.260233 43 O -0.547558 1.685245 44 O -0.535091 1.301754 45 O -0.518190 1.487928 46 O -0.506700 1.222176 47 O -0.504996 1.547893 48 O -0.498223 1.240229 49 O -0.495390 1.608092 50 O -0.484984 1.393552 51 O -0.451485 1.978084 52 O -0.413054 2.129409 53 O -0.346690 1.110235 54 O -0.342101 1.064201 55 O -0.339302 1.096168 56 O -0.334336 1.144432 57 V 0.082423 1.355276 58 V 0.124326 1.226972 59 V 0.132006 1.187375 60 V 0.137006 1.202400 61 V 0.208947 1.281796 62 V 0.229467 1.119754 63 V 0.238386 0.879996 64 V 0.239958 1.002481 65 V 0.265232 0.955748 66 V 0.292340 0.872707 67 V 0.297169 0.911310 68 V 0.307747 0.998457 69 V 0.310269 1.012896 70 V 0.323105 1.244505 71 V 0.330156 1.031963 72 V 0.335576 1.016462 73 V 0.343115 1.252792 74 V 0.358606 1.207741 75 V 0.368878 1.477289 76 V 0.414282 1.611051 77 V 0.424054 1.668260 78 V 0.428820 1.690147 79 V 0.452029 1.540491 80 V 0.468413 1.391070 81 V 0.471005 1.430321 82 V 0.474306 1.391440 83 V 0.494441 1.445555 84 V 0.508025 1.753461 85 V 0.518723 1.615465 86 V 0.533609 1.694950 87 V 0.561911 1.672596 88 V 0.597897 1.911612 89 V 0.655831 1.727306 90 V 0.700853 1.842757 91 V 0.720191 1.770344 92 V 0.726462 1.981328 93 V 0.736505 1.939071 94 V 0.746613 2.082109 95 V 0.755039 2.224352 96 V 0.766619 2.280637 97 V 0.767717 2.392885 98 V 0.775849 2.005193 99 V 0.789103 2.139016 100 V 0.793319 1.857555 101 V 0.807525 2.103047 102 V 0.810351 2.155196 103 V 0.822330 2.257171 104 V 0.825488 2.120373 105 V 0.827679 2.365632 106 V 0.830249 1.968130 107 V 0.833615 2.155027 108 V 0.835406 2.177846 109 V 0.836181 2.170824 110 V 0.859584 2.296007 111 V 0.869080 2.325281 112 V 0.874811 2.328983 113 V 0.891800 2.346263 114 V 0.906541 2.423284 115 V 0.914788 2.439387 116 V 0.933263 2.407757 117 V 0.968292 2.906785 118 V 0.977275 2.447865 119 V 0.995263 2.533680 120 V 1.013225 2.506097 121 V 1.037262 2.619455 122 V 1.057901 2.593859 123 V 1.066147 2.667867 124 V 1.087654 2.751822 125 V 1.093446 2.712916 126 V 1.099277 2.697573 127 V 1.102789 2.814684 128 V 1.105820 2.789920 129 V 1.109512 2.852233 130 V 1.116309 2.876168 131 V 1.131871 2.513606 132 V 1.133890 2.756170 133 V 1.140594 2.733992 134 V 1.165239 2.754662 135 V 1.167526 2.728002 136 V 1.189889 2.861222 137 V 1.194176 2.767902 138 V 1.199838 2.729936 139 V 1.215370 2.758019 140 V 1.230286 2.853804 141 V 1.248588 2.876622 142 V 1.255573 2.407332 143 V 1.275640 2.775871 144 V 1.295230 2.781338 145 V 1.306612 2.781664 146 V 1.309447 2.496977 147 V 1.340718 2.570977 148 V 1.342856 2.504119 149 V 1.373843 2.516724 150 V 1.388156 2.774052 151 V 1.400664 2.800594 152 V 1.419411 2.624333 153 V 1.432573 2.593066 154 V 1.451043 2.749175 155 V 1.466959 2.621072 156 V 1.472961 2.680492 157 V 1.502211 2.426306 158 V 1.542026 2.556255 159 V 1.555908 2.944651 160 V 1.590951 2.764221 161 V 1.632374 2.639726 162 V 1.643161 2.829921 163 V 1.664988 2.720202 164 V 1.676068 2.558214 165 V 1.690575 2.670287 166 V 1.695350 2.607197 167 V 1.711166 2.699881 168 V 1.722445 2.695495 169 V 1.728224 2.644293 170 V 1.752369 2.678426 171 V 1.754090 2.690935 172 V 1.769347 2.719557 173 V 1.775499 2.716243 174 V 1.784573 2.722511 175 V 1.787141 2.718871 176 V 1.812308 2.868493 177 V 1.885898 2.885245 178 V 1.916633 2.832564 179 V 1.976164 2.971197 180 V 2.010241 2.995018 181 V 2.048133 3.135457 182 V 2.061573 3.089128 183 V 2.065256 3.017611 184 V 2.092189 3.124505 185 V 2.105930 3.212574 186 V 2.120038 3.150268 187 V 2.149488 3.106680 188 V 2.153663 3.238947 189 V 2.167384 3.146786 190 V 2.194739 3.308290 191 V 2.200952 3.247119 192 V 2.235730 3.420973 193 V 2.262309 3.346556 194 V 2.273028 3.427365 195 V 2.294997 3.500818 196 V 2.299307 3.387223 197 V 2.309277 3.427125 198 V 2.354070 3.345359 199 V 2.358511 3.566491 200 V 2.377318 3.535082 201 V 2.378291 3.614739 202 V 2.394867 3.625217 203 V 2.437938 3.539182 204 V 2.446381 3.517111 205 V 2.450309 3.456128 206 V 2.457011 3.532887 207 V 2.463379 3.433165 208 V 2.474644 3.526206 209 V 2.477439 3.590179 210 V 2.506082 3.717396 211 V 2.545673 3.568321 212 V 2.570657 3.707603 213 V 2.587273 3.557945 214 V 2.611653 3.554680 215 V 2.625627 3.602167 216 V 2.626633 3.571888 217 V 2.636872 3.607306 218 V 2.663264 3.701586 219 V 2.715958 3.757512 220 V 2.722586 3.817105 221 V 2.773394 3.898309 222 V 2.817346 4.060219 223 V 2.837259 3.840079 224 V 2.887988 4.038852 225 V 2.895145 4.183042 226 V 2.922154 4.080208 227 V 2.932796 4.208038 228 V 2.948975 4.284697 229 V 2.956245 3.920773 230 V 2.986095 3.971195 231 V 3.010564 4.204262 232 V 3.032556 4.112585 233 V 3.061743 4.381282 234 V 3.090181 4.541418 235 V 3.097470 4.565746 236 V 3.104775 4.549778 237 V 3.107626 4.568548 238 V 3.116196 4.471719 239 V 3.147866 4.581060 240 V 3.214182 4.593972 241 V 3.250318 4.651575 242 V 3.293753 4.658652 243 V 3.356786 4.872097 244 V 3.385846 4.923853 245 V 3.435620 5.000612 246 V 3.536833 5.065368 247 V 3.773971 5.227688 248 V 3.792806 5.246939 249 V 4.241530 10.508552 250 V 4.473252 10.270400 251 V 4.504253 10.196246 252 V 4.510640 10.210056 253 V 4.533959 10.198848 254 V 4.541775 10.218379 255 V 4.569342 10.351866 256 V 4.602261 10.364284 257 V 4.733930 10.400374 258 V 4.747667 10.162899 259 V 4.780875 10.428395 260 V 4.805612 10.301415 261 V 4.869154 10.499240 262 V 5.012705 10.878388 263 V 5.131846 10.496734 264 V 5.155038 10.587902 Total kinetic energy from orbitals= 6.852719965088D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: R-Benzoin (Conformer 2) Storage needed: 211732 in NPA, 280375 in NBO ( 33550232 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99897 -11.16508 2 C 1 S Val( 2S) 0.94726 -0.21681 3 C 1 S Ryd( 3S) 0.00223 1.68868 4 C 1 S Ryd( 4S) 0.00006 4.81900 5 C 1 px Val( 2p) 1.00606 -0.05776 6 C 1 px Ryd( 3p) 0.00149 0.91020 7 C 1 py Val( 2p) 0.81142 0.00144 8 C 1 py Ryd( 3p) 0.00927 1.09026 9 C 1 pz Val( 2p) 1.13962 -0.08230 10 C 1 pz Ryd( 3p) 0.00461 1.10074 11 C 1 dxy Ryd( 3d) 0.00224 2.60182 12 C 1 dxz Ryd( 3d) 0.00203 2.59343 13 C 1 dyz Ryd( 3d) 0.00235 2.44878 14 C 1 dx2y2 Ryd( 3d) 0.00200 2.47210 15 C 1 dz2 Ryd( 3d) 0.00132 2.46730 16 C 2 S Cor( 1S) 1.99924 -11.19567 17 C 2 S Val( 2S) 0.84303 -0.13610 18 C 2 S Ryd( 3S) 0.00608 1.47462 19 C 2 S Ryd( 4S) 0.00017 4.25628 20 C 2 px Val( 2p) 0.90932 0.00336 21 C 2 px Ryd( 3p) 0.00563 1.16263 22 C 2 py Val( 2p) 0.77976 0.05497 23 C 2 py Ryd( 3p) 0.01414 1.09917 24 C 2 pz Val( 2p) 0.76039 0.02313 25 C 2 pz Ryd( 3p) 0.00845 1.02094 26 C 2 dxy Ryd( 3d) 0.00253 2.73730 27 C 2 dxz Ryd( 3d) 0.00196 2.58279 28 C 2 dyz Ryd( 3d) 0.00118 2.75520 29 C 2 dx2y2 Ryd( 3d) 0.00152 2.61697 30 C 2 dz2 Ryd( 3d) 0.00189 2.54324 31 C 3 S Cor( 1S) 1.99893 -11.08510 32 C 3 S Val( 2S) 0.90121 -0.13433 33 C 3 S Ryd( 3S) 0.00088 1.27228 34 C 3 S Ryd( 4S) 0.00004 4.55278 35 C 3 px Val( 2p) 1.09784 -0.05416 36 C 3 px Ryd( 3p) 0.00589 1.36268 37 C 3 py Val( 2p) 1.09358 -0.04922 38 C 3 py Ryd( 3p) 0.00549 1.39755 39 C 3 pz Val( 2p) 1.07448 -0.06547 40 C 3 pz Ryd( 3p) 0.00343 1.07400 41 C 3 dxy Ryd( 3d) 0.00133 2.68168 42 C 3 dxz Ryd( 3d) 0.00064 2.51514 43 C 3 dyz Ryd( 3d) 0.00071 2.52451 44 C 3 dx2y2 Ryd( 3d) 0.00087 2.65710 45 C 3 dz2 Ryd( 3d) 0.00081 2.41491 46 C 4 S Cor( 1S) 1.99907 -11.08381 47 C 4 S Val( 2S) 0.95335 -0.15524 48 C 4 S Ryd( 3S) 0.00079 1.44668 49 C 4 S Ryd( 4S) 0.00002 4.38843 50 C 4 px Val( 2p) 1.03432 -0.01287 51 C 4 px Ryd( 3p) 0.00581 0.95525 52 C 4 py Val( 2p) 1.16561 -0.04942 53 C 4 py Ryd( 3p) 0.00643 1.31134 54 C 4 pz Val( 2p) 0.98555 -0.03908 55 C 4 pz Ryd( 3p) 0.00261 0.95485 56 C 4 dxy Ryd( 3d) 0.00104 2.65060 57 C 4 dxz Ryd( 3d) 0.00080 2.50975 58 C 4 dyz Ryd( 3d) 0.00096 2.38596 59 C 4 dx2y2 Ryd( 3d) 0.00121 2.57563 60 C 4 dz2 Ryd( 3d) 0.00066 2.35861 61 C 5 S Cor( 1S) 1.99909 -11.08449 62 C 5 S Val( 2S) 0.95800 -0.16893 63 C 5 S Ryd( 3S) 0.00073 1.43715 64 C 5 S Ryd( 4S) 0.00002 4.37087 65 C 5 px Val( 2p) 1.15237 -0.04430 66 C 5 px Ryd( 3p) 0.00590 1.22166 67 C 5 py Val( 2p) 1.05862 -0.02624 68 C 5 py Ryd( 3p) 0.00581 0.92387 69 C 5 pz Val( 2p) 1.05453 -0.05675 70 C 5 pz Ryd( 3p) 0.00288 0.96978 71 C 5 dxy Ryd( 3d) 0.00108 2.61839 72 C 5 dxz Ryd( 3d) 0.00098 2.35508 73 C 5 dyz Ryd( 3d) 0.00079 2.48232 74 C 5 dx2y2 Ryd( 3d) 0.00116 2.56728 75 C 5 dz2 Ryd( 3d) 0.00068 2.32975 76 C 6 S Cor( 1S) 1.99908 -11.09298 77 C 6 S Val( 2S) 0.96202 -0.17656 78 C 6 S Ryd( 3S) 0.00063 1.44761 79 C 6 S Ryd( 4S) 0.00002 4.34687 80 C 6 px Val( 2p) 1.12331 -0.04250 81 C 6 px Ryd( 3p) 0.00578 1.14897 82 C 6 py Val( 2p) 1.10352 -0.03878 83 C 6 py Ryd( 3p) 0.00572 1.08390 84 C 6 pz Val( 2p) 0.98614 -0.04570 85 C 6 pz Ryd( 3p) 0.00282 0.85582 86 C 6 dxy Ryd( 3d) 0.00136 2.54509 87 C 6 dxz Ryd( 3d) 0.00077 2.42450 88 C 6 dyz Ryd( 3d) 0.00076 2.46008 89 C 6 dx2y2 Ryd( 3d) 0.00106 2.53286 90 C 6 dz2 Ryd( 3d) 0.00085 2.34491 91 C 7 S Cor( 1S) 1.99909 -11.08702 92 C 7 S Val( 2S) 0.95549 -0.17080 93 C 7 S Ryd( 3S) 0.00080 1.41755 94 C 7 S Ryd( 4S) 0.00002 4.38622 95 C 7 px Val( 2p) 1.05292 -0.02720 96 C 7 px Ryd( 3p) 0.00607 0.89762 97 C 7 py Val( 2p) 1.16137 -0.04929 98 C 7 py Ryd( 3p) 0.00602 1.26248 99 C 7 pz Val( 2p) 1.05386 -0.05985 100 C 7 pz Ryd( 3p) 0.00305 0.94824 101 C 7 dxy Ryd( 3d) 0.00106 2.61234 102 C 7 dxz Ryd( 3d) 0.00076 2.48983 103 C 7 dyz Ryd( 3d) 0.00097 2.34399 104 C 7 dx2y2 Ryd( 3d) 0.00118 2.56012 105 C 7 dz2 Ryd( 3d) 0.00067 2.33690 106 C 8 S Cor( 1S) 1.99907 -11.09188 107 C 8 S Val( 2S) 0.94646 -0.16032 108 C 8 S Ryd( 3S) 0.00067 1.50366 109 C 8 S Ryd( 4S) 0.00002 4.32112 110 C 8 px Val( 2p) 1.14818 -0.05220 111 C 8 px Ryd( 3p) 0.00500 1.31012 112 C 8 py Val( 2p) 1.05639 -0.02728 113 C 8 py Ryd( 3p) 0.00503 1.00176 114 C 8 pz Val( 2p) 1.01643 -0.05517 115 C 8 pz Ryd( 3p) 0.00261 0.98510 116 C 8 dxy Ryd( 3d) 0.00103 2.66548 117 C 8 dxz Ryd( 3d) 0.00097 2.36893 118 C 8 dyz Ryd( 3d) 0.00082 2.51125 119 C 8 dx2y2 Ryd( 3d) 0.00122 2.57743 120 C 8 dz2 Ryd( 3d) 0.00063 2.35086 121 H 9 S Val( 1S) 0.76698 0.18532 122 H 9 S Ryd( 2S) 0.00117 0.89812 123 H 10 S Val( 1S) 0.76563 0.18780 124 H 10 S Ryd( 2S) 0.00047 0.70767 125 H 11 S Val( 1S) 0.76514 0.18745 126 H 11 S Ryd( 2S) 0.00046 0.70516 127 H 12 S Val( 1S) 0.76383 0.19342 128 H 12 S Ryd( 2S) 0.00048 0.71189 129 H 13 S Val( 1S) 0.73939 0.22106 130 H 13 S Ryd( 2S) 0.00110 0.74634 131 O 14 S Cor( 1S) 1.99978 -20.27450 132 O 14 S Val( 2S) 1.69373 -1.12386 133 O 14 S Ryd( 3S) 0.00030 2.66343 134 O 14 S Ryd( 4S) 0.00005 3.46380 135 O 14 px Val( 2p) 1.78494 -0.39070 136 O 14 px Ryd( 3p) 0.00336 1.49391 137 O 14 py Val( 2p) 1.58408 -0.37535 138 O 14 py Ryd( 3p) 0.00060 1.55744 139 O 14 pz Val( 2p) 1.54493 -0.34361 140 O 14 pz Ryd( 3p) 0.00076 1.48272 141 O 14 dxy Ryd( 3d) 0.00363 2.25580 142 O 14 dxz Ryd( 3d) 0.00166 2.24535 143 O 14 dyz Ryd( 3d) 0.00536 2.67099 144 O 14 dx2y2 Ryd( 3d) 0.00373 2.39604 145 O 14 dz2 Ryd( 3d) 0.00418 2.20667 146 C 15 S Cor( 1S) 1.99899 -11.08792 147 C 15 S Val( 2S) 0.88623 -0.13638 148 C 15 S Ryd( 3S) 0.00112 1.25631 149 C 15 S Ryd( 4S) 0.00004 4.70338 150 C 15 px Val( 2p) 1.04542 -0.05856 151 C 15 px Ryd( 3p) 0.00494 1.18673 152 C 15 py Val( 2p) 1.06830 -0.05223 153 C 15 py Ryd( 3p) 0.00463 1.26364 154 C 15 pz Val( 2p) 1.08459 -0.04965 155 C 15 pz Ryd( 3p) 0.00494 1.26795 156 C 15 dxy Ryd( 3d) 0.00102 2.60067 157 C 15 dxz Ryd( 3d) 0.00099 2.55223 158 C 15 dyz Ryd( 3d) 0.00101 2.64539 159 C 15 dx2y2 Ryd( 3d) 0.00068 2.39075 160 C 15 dz2 Ryd( 3d) 0.00099 2.55747 161 C 16 S Cor( 1S) 1.99902 -11.07927 162 C 16 S Val( 2S) 0.95166 -0.15602 163 C 16 S Ryd( 3S) 0.00084 1.41780 164 C 16 S Ryd( 4S) 0.00002 4.42064 165 C 16 px Val( 2p) 1.02748 -0.04143 166 C 16 px Ryd( 3p) 0.00327 0.99416 167 C 16 py Val( 2p) 1.13306 -0.05027 168 C 16 py Ryd( 3p) 0.00547 1.22621 169 C 16 pz Val( 2p) 1.07364 -0.02562 170 C 16 pz Ryd( 3p) 0.00571 1.01150 171 C 16 dxy Ryd( 3d) 0.00094 2.54255 172 C 16 dxz Ryd( 3d) 0.00081 2.57368 173 C 16 dyz Ryd( 3d) 0.00111 2.57210 174 C 16 dx2y2 Ryd( 3d) 0.00085 2.27963 175 C 16 dz2 Ryd( 3d) 0.00094 2.52907 176 C 17 S Cor( 1S) 1.99909 -11.08598 177 C 17 S Val( 2S) 0.95771 -0.16849 178 C 17 S Ryd( 3S) 0.00074 1.43198 179 C 17 S Ryd( 4S) 0.00002 4.37683 180 C 17 px Val( 2p) 1.03710 -0.04189 181 C 17 px Ryd( 3p) 0.00381 0.92578 182 C 17 py Val( 2p) 1.04307 -0.03026 183 C 17 py Ryd( 3p) 0.00516 0.90751 184 C 17 pz Val( 2p) 1.16333 -0.04806 185 C 17 pz Ryd( 3p) 0.00585 1.28058 186 C 17 dxy Ryd( 3d) 0.00077 2.63617 187 C 17 dxz Ryd( 3d) 0.00099 2.43381 188 C 17 dyz Ryd( 3d) 0.00104 2.53146 189 C 17 dx2y2 Ryd( 3d) 0.00079 2.34806 190 C 17 dz2 Ryd( 3d) 0.00115 2.40073 191 C 18 S Cor( 1S) 1.99908 -11.08869 192 C 18 S Val( 2S) 0.96003 -0.17332 193 C 18 S Ryd( 3S) 0.00064 1.43902 194 C 18 S Ryd( 4S) 0.00002 4.35842 195 C 18 px Val( 2p) 1.08155 -0.05439 196 C 18 px Ryd( 3p) 0.00377 1.07879 197 C 18 py Val( 2p) 1.08779 -0.04220 198 C 18 py Ryd( 3p) 0.00497 1.04679 199 C 18 pz Val( 2p) 1.07199 -0.03097 200 C 18 pz Ryd( 3p) 0.00568 0.96965 201 C 18 dxy Ryd( 3d) 0.00105 2.49009 202 C 18 dxz Ryd( 3d) 0.00099 2.47763 203 C 18 dyz Ryd( 3d) 0.00101 2.58848 204 C 18 dx2y2 Ryd( 3d) 0.00073 2.23818 205 C 18 dz2 Ryd( 3d) 0.00096 2.52542 206 C 19 S Cor( 1S) 1.99908 -11.08859 207 C 19 S Val( 2S) 0.95541 -0.17110 208 C 19 S Ryd( 3S) 0.00071 1.43399 209 C 19 S Ryd( 4S) 0.00002 4.36270 210 C 19 px Val( 2p) 1.03943 -0.04607 211 C 19 px Ryd( 3p) 0.00383 0.91816 212 C 19 py Val( 2p) 1.12567 -0.05120 213 C 19 py Ryd( 3p) 0.00507 1.17352 214 C 19 pz Val( 2p) 1.08539 -0.03621 215 C 19 pz Ryd( 3p) 0.00603 1.00311 216 C 19 dxy Ryd( 3d) 0.00091 2.51680 217 C 19 dxz Ryd( 3d) 0.00085 2.54103 218 C 19 dyz Ryd( 3d) 0.00118 2.51742 219 C 19 dx2y2 Ryd( 3d) 0.00081 2.24243 220 C 19 dz2 Ryd( 3d) 0.00094 2.51417 221 C 20 S Cor( 1S) 1.99902 -11.08843 222 C 20 S Val( 2S) 0.94592 -0.16334 223 C 20 S Ryd( 3S) 0.00076 1.46701 224 C 20 S Ryd( 4S) 0.00002 4.38981 225 C 20 px Val( 2p) 1.04985 -0.05656 226 C 20 px Ryd( 3p) 0.00352 0.99775 227 C 20 py Val( 2p) 1.05056 -0.04070 228 C 20 py Ryd( 3p) 0.00463 0.91077 229 C 20 pz Val( 2p) 1.16330 -0.05723 230 C 20 pz Ryd( 3p) 0.00577 1.28520 231 C 20 dxy Ryd( 3d) 0.00076 2.65922 232 C 20 dxz Ryd( 3d) 0.00098 2.42666 233 C 20 dyz Ryd( 3d) 0.00097 2.55992 234 C 20 dx2y2 Ryd( 3d) 0.00079 2.34111 235 C 20 dz2 Ryd( 3d) 0.00112 2.43792 236 H 21 S Val( 1S) 0.77167 0.17059 237 H 21 S Ryd( 2S) 0.00056 0.74269 238 H 22 S Val( 1S) 0.76578 0.18635 239 H 22 S Ryd( 2S) 0.00048 0.70576 240 H 23 S Val( 1S) 0.76556 0.18926 241 H 23 S Ryd( 2S) 0.00046 0.70784 242 H 24 S Val( 1S) 0.76358 0.19374 243 H 24 S Ryd( 2S) 0.00048 0.71138 244 H 25 S Val( 1S) 0.74025 0.22017 245 H 25 S Ryd( 2S) 0.00126 0.77718 246 O 26 S Cor( 1S) 1.99983 -20.36772 247 O 26 S Val( 2S) 1.68428 -1.12829 248 O 26 S Ryd( 3S) 0.00065 1.90222 249 O 26 S Ryd( 4S) 0.00003 3.97438 250 O 26 px Val( 2p) 1.58340 -0.36488 251 O 26 px Ryd( 3p) 0.00190 1.51976 252 O 26 py Val( 2p) 1.60988 -0.39224 253 O 26 py Ryd( 3p) 0.00159 1.38355 254 O 26 pz Val( 2p) 1.88042 -0.45660 255 O 26 pz Ryd( 3p) 0.00256 1.37539 256 O 26 dxy Ryd( 3d) 0.00175 2.58145 257 O 26 dxz Ryd( 3d) 0.00103 2.47716 258 O 26 dyz Ryd( 3d) 0.00166 2.39220 259 O 26 dx2y2 Ryd( 3d) 0.00212 2.59284 260 O 26 dz2 Ryd( 3d) 0.00110 2.37437 261 H 27 S Val( 1S) 0.51221 0.29791 262 H 27 S Ryd( 2S) 0.00115 0.79184 263 H 28 S Val( 1S) 0.78948 0.14441 264 H 28 S Ryd( 2S) 0.00134 0.83107 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.06907 1.99897 3.90436 0.02760 5.93093 C 2 0.66472 1.99924 3.29249 0.04355 5.33528 C 3 -0.18610 1.99893 4.16710 0.02008 6.18610 C 4 -0.15824 1.99907 4.13883 0.02034 6.15824 C 5 -0.24264 1.99909 4.22352 0.02003 6.24264 C 6 -0.19385 1.99908 4.17500 0.01977 6.19385 C 7 -0.24332 1.99909 4.22363 0.02060 6.24332 C 8 -0.18452 1.99907 4.16746 0.01799 6.18452 H 9 0.23186 0.00000 0.76698 0.00117 0.76814 H 10 0.23390 0.00000 0.76563 0.00047 0.76610 H 11 0.23441 0.00000 0.76514 0.00046 0.76559 H 12 0.23569 0.00000 0.76383 0.00048 0.76431 H 13 0.25951 0.00000 0.73939 0.00110 0.74049 O 14 -0.63110 1.99978 6.60769 0.02363 8.63110 C 15 -0.10389 1.99899 4.08454 0.02036 6.10389 C 16 -0.20481 1.99902 4.18583 0.01996 6.20481 C 17 -0.22062 1.99909 4.20121 0.02031 6.22062 C 18 -0.22024 1.99908 4.20135 0.01981 6.22024 C 19 -0.22534 1.99908 4.20590 0.02036 6.22534 C 20 -0.22798 1.99902 4.20964 0.01932 6.22798 H 21 0.22778 0.00000 0.77167 0.00056 0.77222 H 22 0.23374 0.00000 0.76578 0.00048 0.76626 H 23 0.23398 0.00000 0.76556 0.00046 0.76602 H 24 0.23594 0.00000 0.76358 0.00048 0.76406 H 25 0.25849 0.00000 0.74025 0.00126 0.74151 O 26 -0.77221 1.99983 6.75798 0.01441 8.77221 H 27 0.48664 0.00000 0.51221 0.00115 0.51336 H 28 0.20918 0.00000 0.78948 0.00134 0.79082 ======================================================================= * Total * 0.00000 31.98645 79.65603 0.35752 112.00000 Natural Population -------------------------------------------------------- Core 31.98645 ( 99.9576% of 32) Valence 79.65603 ( 99.5700% of 80) Natural Minimal Basis 111.64248 ( 99.6808% of 112) Natural Rydberg Basis 0.35752 ( 0.3192% of 112) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 2.96)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.84)2p( 2.45)3S( 0.01)3p( 0.03)3d( 0.01) C 3 [core]2S( 0.90)2p( 3.27)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.19)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.27)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.21)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.27)3p( 0.02) C 8 [core]2S( 0.95)2p( 3.22)3p( 0.01) H 9 1S( 0.77) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.76) H 13 1S( 0.74) O 14 [core]2S( 1.69)2p( 4.91)3d( 0.02) C 15 [core]2S( 0.89)2p( 3.20)3p( 0.01) C 16 [core]2S( 0.95)2p( 3.23)3p( 0.01) C 17 [core]2S( 0.96)2p( 3.24)3p( 0.01) C 18 [core]2S( 0.96)2p( 3.24)3p( 0.01) C 19 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 20 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 21 1S( 0.77) H 22 1S( 0.77) H 23 1S( 0.77) H 24 1S( 0.76) H 25 1S( 0.74) O 26 [core]2S( 1.68)2p( 5.07)3p( 0.01)3d( 0.01) H 27 1S( 0.51) H 28 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 105.42412 6.57588 16 30 0 10 6 6 0.45 2(2) 1.90 105.42412 6.57588 16 30 0 10 6 6 0.45 3(1) 1.80 105.42412 6.57588 16 30 0 10 6 6 0.45 4(2) 1.80 105.42412 6.57588 16 30 0 10 6 6 0.45 5(1) 1.70 105.42412 6.57588 16 30 0 10 6 6 0.45 6(2) 1.70 105.42412 6.57588 16 30 0 10 6 6 0.45 7(1) 1.60 109.24869 2.75131 16 36 0 4 0 6 0.44 8(2) 1.60 109.21932 2.78068 16 36 0 4 0 6 0.45 9(3) 1.60 108.66205 3.33795 16 35 0 5 1 6 0.44 10(4) 1.60 109.24869 2.75131 16 36 0 4 0 6 0.44 11(5) 1.60 108.66205 3.33795 16 35 0 5 1 6 0.44 12(6) 1.60 109.24869 2.75131 16 36 0 4 0 6 0.44 13(7) 1.60 108.66205 3.33795 16 35 0 5 1 6 0.44 14(8) 1.60 109.24869 2.75131 16 36 0 4 0 6 0.44 15(9) 1.60 108.66205 3.33795 16 35 0 5 1 6 0.44 16(1) 1.50 109.24869 2.75131 16 36 0 4 0 6 0.44 17(2) 1.50 109.21932 2.78068 16 36 0 4 0 6 0.45 18(3) 1.50 108.66205 3.33795 16 35 0 5 1 6 0.44 19(4) 1.50 109.24869 2.75131 16 36 0 4 0 6 0.44 20(5) 1.50 108.66205 3.33795 16 35 0 5 1 6 0.44 21(6) 1.50 109.24869 2.75131 16 36 0 4 0 6 0.44 22(7) 1.50 108.66205 3.33795 16 35 0 5 1 6 0.44 23(8) 1.50 109.24869 2.75131 16 36 0 4 0 6 0.44 24(9) 1.50 108.66205 3.33795 16 35 0 5 1 6 0.44 25(1) 1.60 109.24869 2.75131 16 36 0 4 0 6 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 15 -------------------------------------------------------- Core 31.98648 ( 99.958% of 32) Valence Lewis 77.26221 ( 96.578% of 80) ================== ============================ Total Lewis 109.24869 ( 97.543% of 112) ----------------------------------------------------- Valence non-Lewis 2.53217 ( 2.261% of 112) Rydberg non-Lewis 0.21913 ( 0.196% of 112) ================== ============================ Total non-Lewis 2.75131 ( 2.457% of 112) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97665) BD ( 1) C 1 - C 2 ( 51.37%) 0.7167* C 1 s( 25.66%)p 2.89( 74.20%)d 0.01( 0.14%) 0.0001 0.5066 -0.0005 0.0007 0.6766 0.0013 0.1320 0.0165 0.5161 -0.0143 0.0071 0.0303 0.0030 0.0200 0.0045 ( 48.63%) 0.6974* C 2 s( 33.73%)p 1.96( 66.13%)d 0.00( 0.14%) 0.0001 0.5803 0.0237 0.0018 -0.6391 0.0161 -0.0785 0.0261 -0.4958 0.0041 0.0100 0.0294 0.0062 0.0182 0.0043 2. (1.97126) BD ( 1) C 1 - C 15 ( 48.89%) 0.6992* C 1 s( 28.41%)p 2.52( 71.47%)d 0.00( 0.12%) 0.0002 0.5330 -0.0048 0.0013 -0.5628 -0.0098 -0.5249 -0.0057 0.3497 -0.0080 0.0248 -0.0151 -0.0186 -0.0012 -0.0049 ( 51.11%) 0.7149* C 15 s( 30.72%)p 2.25( 69.18%)d 0.00( 0.10%) 0.0001 0.5541 0.0109 -0.0020 0.5509 -0.0198 0.5153 -0.0094 -0.3496 -0.0062 0.0233 -0.0155 -0.0140 0.0008 -0.0063 3. (1.99124) BD ( 1) C 1 - O 26 ( 33.44%) 0.5783* C 1 s( 20.82%)p 3.79( 78.83%)d 0.02( 0.35%) -0.0002 0.4550 -0.0344 -0.0041 -0.3884 -0.0011 0.7853 0.0338 -0.1383 -0.0221 -0.0394 0.0053 -0.0118 -0.0305 -0.0284 ( 66.56%) 0.8158* O 26 s( 30.77%)p 2.25( 69.09%)d 0.00( 0.14%) 0.0001 0.5547 0.0013 -0.0001 0.3413 0.0037 -0.7511 0.0064 0.1007 0.0002 -0.0118 0.0024 -0.0013 -0.0289 -0.0194 4. (1.97911) BD ( 1) C 1 - H 28 ( 60.82%) 0.7799* C 1 s( 25.08%)p 2.98( 74.78%)d 0.01( 0.14%) -0.0003 0.5003 0.0208 0.0004 0.2680 -0.0096 -0.2920 0.0343 -0.7677 0.0069 -0.0066 -0.0194 0.0245 0.0010 0.0206 ( 39.18%) 0.6259* H 28 s(100.00%) 1.0000 0.0036 5. (1.98090) BD ( 1) C 2 - C 3 ( 47.60%) 0.6899* C 2 s( 35.62%)p 1.80( 64.26%)d 0.00( 0.13%) 0.0001 0.5968 0.0066 -0.0013 0.5862 0.0029 -0.5459 0.0039 0.0289 0.0056 -0.0305 -0.0037 -0.0015 -0.0020 -0.0174 ( 52.40%) 0.7239* C 3 s( 30.67%)p 2.26( 69.23%)d 0.00( 0.10%) -0.0001 0.5537 0.0068 -0.0019 -0.6189 0.0112 0.5554 -0.0035 -0.0260 0.0040 -0.0272 0.0012 -0.0022 0.0028 -0.0166 6. (1.99544) BD ( 1) C 2 - O 14 ( 33.96%) 0.5827* C 2 s( 30.52%)p 2.27( 69.29%)d 0.01( 0.18%) -0.0002 0.5503 -0.0489 -0.0027 0.0474 -0.0015 0.6774 0.0564 0.4762 0.0427 0.0065 -0.0024 0.0332 -0.0260 0.0025 ( 66.04%) 0.8127* O 14 s( 43.24%)p 1.30( 56.33%)d 0.01( 0.43%) 0.0000 0.6576 -0.0048 -0.0027 -0.0174 -0.0003 -0.5922 -0.0055 -0.4607 -0.0052 0.0035 0.0006 0.0543 -0.0369 0.0025 7. (1.98057) BD ( 2) C 2 - O 14 ( 30.20%) 0.5496* C 2 s( 0.01%)p 1.00( 99.69%)d 0.00( 0.30%) -0.0001 0.0090 0.0032 -0.0005 -0.4921 0.0270 -0.4804 0.0184 0.7226 -0.0255 -0.0227 -0.0147 0.0148 0.0193 0.0405 ( 69.80%) 0.8355* O 14 s( 0.02%)p99.99( 99.52%)d23.76( 0.46%) 0.0000 0.0139 0.0007 0.0004 -0.4982 0.0022 -0.5117 0.0001 0.6965 -0.0007 0.0286 0.0179 -0.0182 -0.0274 -0.0492 8. (1.97513) BD ( 1) C 3 - C 4 ( 51.42%) 0.7171* C 3 s( 34.28%)p 1.91( 65.64%)d 0.00( 0.08%) -0.0002 0.5855 -0.0032 0.0011 0.6802 0.0068 0.1930 0.0128 0.3952 0.0081 0.0103 0.0202 0.0058 0.0152 -0.0043 ( 48.58%) 0.6970* C 4 s( 34.09%)p 1.93( 65.82%)d 0.00( 0.09%) 0.0000 0.5838 -0.0089 0.0011 -0.6894 -0.0231 -0.1792 0.0136 -0.3874 -0.0038 0.0113 0.0215 0.0071 0.0161 -0.0045 9. (1.97677) BD ( 1) C 3 - C 8 ( 50.94%) 0.7137* C 3 s( 34.99%)p 1.86( 64.92%)d 0.00( 0.08%) -0.0003 0.5915 -0.0073 0.0007 -0.0899 -0.0136 -0.7069 -0.0091 -0.3757 -0.0085 0.0053 0.0025 0.0205 -0.0186 -0.0047 ( 49.06%) 0.7005* C 8 s( 34.53%)p 1.89( 65.38%)d 0.00( 0.09%) -0.0001 0.5875 -0.0082 0.0011 0.0488 -0.0174 0.7324 0.0211 0.3380 0.0030 0.0035 0.0021 0.0203 -0.0205 -0.0069 10. (1.65980) BD ( 2) C 3 - C 8 ( 54.10%) 0.7355* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0062 0.0029 0.0001 0.3809 -0.0052 0.3914 -0.0048 -0.8374 0.0116 -0.0042 -0.0060 0.0115 0.0072 0.0090 ( 45.90%) 0.6775* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0001 0.0024 0.0029 0.0008 0.3659 -0.0049 0.3680 -0.0059 -0.8542 0.0134 0.0121 -0.0075 -0.0093 -0.0010 -0.0211 11. (1.98146) BD ( 1) C 4 - C 5 ( 50.08%) 0.7077* C 4 s( 35.51%)p 1.81( 64.40%)d 0.00( 0.09%) -0.0001 0.5958 -0.0114 0.0001 0.6155 0.0369 -0.5118 0.0106 0.0370 0.0213 -0.0258 0.0006 -0.0002 0.0020 -0.0150 ( 49.92%) 0.7065* C 5 s( 35.21%)p 1.84( 64.70%)d 0.00( 0.09%) -0.0001 0.5933 -0.0092 0.0008 -0.5985 -0.0006 0.5351 0.0399 -0.0209 0.0179 -0.0254 0.0025 -0.0016 0.0052 -0.0150 12. (1.64605) BD ( 2) C 4 - C 5 ( 46.83%) 0.6843* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0008 0.0009 0.0002 0.3728 -0.0070 0.3883 -0.0072 -0.8420 0.0162 -0.0058 -0.0119 0.0197 0.0142 0.0115 ( 53.17%) 0.7292* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0018 0.0002 0.0000 0.3721 -0.0103 0.3853 -0.0106 -0.8435 0.0245 -0.0087 0.0178 -0.0064 -0.0108 0.0146 13. (1.98234) BD ( 1) C 4 - H 13 ( 63.05%) 0.7940* C 4 s( 30.36%)p 2.29( 69.54%)d 0.00( 0.10%) -0.0003 0.5508 0.0155 -0.0009 0.0635 0.0018 0.7436 -0.0169 0.3717 -0.0061 0.0028 0.0018 0.0211 -0.0215 -0.0070 ( 36.95%) 0.6079* H 13 s(100.00%) 1.0000 0.0025 14. (1.98211) BD ( 1) C 5 - C 6 ( 49.90%) 0.7064* C 5 s( 34.91%)p 1.86( 65.00%)d 0.00( 0.09%) -0.0001 0.5908 -0.0091 0.0004 -0.0497 0.0309 -0.7218 -0.0319 -0.3529 -0.0009 0.0049 0.0028 0.0210 -0.0200 -0.0058 ( 50.10%) 0.7078* C 6 s( 35.10%)p 1.85( 64.81%)d 0.00( 0.09%) -0.0001 0.5924 -0.0085 0.0006 0.0883 0.0352 0.7128 0.0138 0.3609 0.0219 0.0026 0.0016 0.0204 -0.0208 -0.0068 15. (1.98446) BD ( 1) C 5 - H 12 ( 61.82%) 0.7863* C 5 s( 29.83%)p 2.35( 70.07%)d 0.00( 0.10%) -0.0003 0.5459 0.0150 -0.0009 0.7060 -0.0138 0.2009 -0.0033 0.4021 -0.0075 0.0110 0.0222 0.0065 0.0179 -0.0052 ( 38.18%) 0.6179* H 12 s(100.00%) 1.0000 0.0012 16. (1.98200) BD ( 1) C 6 - C 7 ( 49.96%) 0.7068* C 6 s( 35.08%)p 1.85( 64.83%)d 0.00( 0.09%) -0.0001 0.5922 -0.0090 0.0004 -0.6711 -0.0080 -0.2096 -0.0378 -0.3901 -0.0204 0.0094 0.0211 0.0055 0.0177 -0.0052 ( 50.04%) 0.7074* C 7 s( 35.14%)p 1.84( 64.78%)d 0.00( 0.09%) -0.0001 0.5927 -0.0087 0.0008 0.6872 0.0357 0.1767 -0.0258 0.3773 0.0043 0.0114 0.0209 0.0068 0.0161 -0.0048 17. (1.65241) BD ( 2) C 6 - C 7 ( 47.80%) 0.6914* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0003 -0.0005 -0.0002 -0.3724 0.0097 -0.3815 0.0102 0.8451 -0.0227 0.0068 -0.0195 0.0100 0.0132 -0.0112 ( 52.20%) 0.7225* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0017 -0.0008 -0.0001 -0.3703 0.0100 -0.3768 0.0106 0.8482 -0.0236 -0.0118 0.0044 0.0121 0.0034 0.0203 18. (1.98473) BD ( 1) C 6 - H 11 ( 61.75%) 0.7858* C 6 s( 29.77%)p 2.36( 70.13%)d 0.00( 0.10%) -0.0003 0.5454 0.0143 -0.0008 0.6329 -0.0124 -0.5472 0.0112 0.0320 -0.0005 -0.0276 0.0018 -0.0011 0.0040 -0.0162 ( 38.25%) 0.6185* H 11 s(100.00%) 1.0000 0.0011 19. (1.98087) BD ( 1) C 7 - C 8 ( 49.59%) 0.7042* C 7 s( 35.05%)p 1.85( 64.86%)d 0.00( 0.09%) -0.0001 0.5920 -0.0104 0.0005 -0.6172 -0.0393 0.5136 -0.0061 -0.0425 -0.0201 -0.0259 0.0013 -0.0007 0.0023 -0.0151 ( 50.41%) 0.7100* C 8 s( 35.58%)p 1.81( 64.34%)d 0.00( 0.09%) -0.0001 0.5964 -0.0095 0.0002 0.5992 -0.0013 -0.5308 -0.0379 0.0296 -0.0175 -0.0247 0.0030 -0.0018 0.0053 -0.0145 20. (1.98451) BD ( 1) C 7 - H 10 ( 61.72%) 0.7856* C 7 s( 29.76%)p 2.36( 70.13%)d 0.00( 0.10%) 0.0003 -0.5454 -0.0154 0.0010 0.0757 -0.0021 0.7488 -0.0143 0.3669 -0.0077 -0.0045 -0.0025 -0.0217 0.0216 0.0069 ( 38.28%) 0.6187* H 10 s(100.00%) -1.0000 -0.0011 21. (1.98248) BD ( 1) C 8 - H 9 ( 61.66%) 0.7852* C 8 s( 29.83%)p 2.35( 70.06%)d 0.00( 0.10%) 0.0003 -0.5460 -0.0140 0.0010 0.7091 -0.0179 0.2089 0.0068 0.3921 -0.0067 -0.0117 -0.0219 -0.0067 -0.0181 0.0062 ( 38.34%) 0.6192* H 9 s(100.00%) -1.0000 -0.0014 22. (1.97458) BD ( 1) C 15 - C 16 ( 51.16%) 0.7152* C 15 s( 34.09%)p 1.93( 65.83%)d 0.00( 0.09%) -0.0002 0.5838 -0.0057 0.0010 -0.2744 -0.0007 0.1710 0.0132 0.7438 0.0186 -0.0038 -0.0158 0.0100 0.0018 0.0220 ( 48.84%) 0.6989* C 16 s( 34.34%)p 1.91( 65.57%)d 0.00( 0.09%) 0.0000 0.5859 -0.0085 0.0011 0.2968 0.0180 -0.1567 0.0127 -0.7364 -0.0166 -0.0036 -0.0164 0.0112 0.0017 0.0222 23. (1.97659) BD ( 1) C 15 - C 20 ( 50.86%) 0.7132* C 15 s( 35.13%)p 1.84( 64.79%)d 0.00( 0.08%) -0.0002 0.5926 -0.0069 0.0010 -0.2545 0.0033 -0.6436 -0.0119 -0.4104 -0.0200 0.0127 0.0088 0.0203 -0.0130 -0.0036 ( 49.14%) 0.7010* C 20 s( 35.11%)p 1.85( 64.80%)d 0.00( 0.09%) 0.0000 0.5925 -0.0080 0.0011 0.2940 0.0182 0.6424 0.0232 0.3846 -0.0076 0.0140 0.0088 0.0204 -0.0127 -0.0034 24. (1.68019) BD ( 2) C 15 - C 20 ( 50.93%) 0.7137* C 15 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0001 -0.0073 -0.0018 -0.0001 -0.7449 0.0163 0.5384 -0.0088 -0.3928 0.0068 0.0071 0.0072 0.0059 0.0201 0.0009 ( 49.07%) 0.7005* C 20 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0001 0.0080 -0.0025 -0.0003 -0.7359 0.0175 0.5580 -0.0101 -0.3819 0.0062 -0.0109 -0.0161 0.0068 -0.0081 -0.0144 25. (1.98087) BD ( 1) C 16 - C 17 ( 50.20%) 0.7085* C 16 s( 35.31%)p 1.83( 64.60%)d 0.00( 0.09%) -0.0001 0.5941 -0.0122 0.0002 -0.5448 -0.0152 -0.4723 0.0084 0.3524 0.0408 0.0219 -0.0135 -0.0123 0.0016 -0.0081 ( 49.80%) 0.7057* C 17 s( 35.21%)p 1.84( 64.70%)d 0.00( 0.09%) -0.0001 0.5933 -0.0094 0.0008 0.5420 0.0168 0.4948 0.0364 -0.3262 0.0182 0.0207 -0.0158 -0.0134 0.0029 -0.0057 26. (1.65236) BD ( 2) C 16 - C 17 ( 49.05%) 0.7004* C 16 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0006 -0.0011 0.0000 -0.7336 0.0160 0.5408 -0.0088 -0.4101 0.0066 0.0091 0.0086 0.0079 0.0243 0.0027 ( 50.95%) 0.7138* C 17 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0017 -0.0001 0.0000 -0.7360 0.0202 0.5434 -0.0150 -0.4019 0.0105 0.0054 0.0107 -0.0143 -0.0135 0.0161 27. (1.98242) BD ( 1) C 16 - H 25 ( 63.00%) 0.7937* C 16 s( 30.30%)p 2.30( 69.60%)d 0.00( 0.10%) -0.0004 0.5502 0.0160 -0.0009 0.2738 -0.0124 0.6767 -0.0150 0.4033 -0.0028 0.0154 0.0083 0.0209 -0.0146 -0.0051 ( 37.00%) 0.6083* H 25 s(100.00%) 1.0000 0.0025 28. (1.98207) BD ( 1) C 17 - C 18 ( 49.94%) 0.7067* C 17 s( 34.98%)p 1.86( 64.93%)d 0.00( 0.09%) -0.0001 0.5914 -0.0089 0.0005 -0.2766 -0.0299 -0.6534 -0.0290 -0.3794 0.0152 0.0133 0.0081 0.0213 -0.0140 -0.0031 ( 50.06%) 0.7075* C 18 s( 35.09%)p 1.85( 64.82%)d 0.00( 0.09%) -0.0001 0.5923 -0.0085 0.0006 0.2573 -0.0126 0.6415 0.0124 0.4106 0.0402 0.0150 0.0082 0.0198 -0.0139 -0.0049 29. (1.98452) BD ( 1) C 17 - H 24 ( 61.83%) 0.7863* C 17 s( 29.76%)p 2.36( 70.14%)d 0.00( 0.10%) -0.0003 0.5453 0.0149 -0.0010 -0.2923 0.0062 0.1720 -0.0031 0.7656 -0.0149 -0.0037 -0.0177 0.0105 0.0021 0.0241 ( 38.17%) 0.6178* H 24 s(100.00%) 1.0000 0.0011 30. (1.98169) BD ( 1) C 18 - C 19 ( 49.87%) 0.7062* C 18 s( 35.06%)p 1.85( 64.85%)d 0.00( 0.09%) -0.0001 0.5921 -0.0091 0.0005 0.2668 -0.0117 -0.1800 -0.0341 -0.7368 -0.0252 -0.0031 -0.0173 0.0087 0.0024 0.0226 ( 50.13%) 0.7080* C 19 s( 35.19%)p 1.84( 64.72%)d 0.00( 0.09%) -0.0001 0.5932 -0.0084 0.0008 -0.2849 -0.0300 0.1443 -0.0240 0.7370 0.0220 -0.0034 -0.0155 0.0108 0.0013 0.0227 31. (1.66403) BD ( 2) C 18 - C 19 ( 49.59%) 0.7042* C 18 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0024 -0.0002 -0.0002 0.7351 -0.0199 -0.5474 0.0152 0.3980 -0.0108 -0.0033 -0.0081 0.0146 0.0173 -0.0141 ( 50.41%) 0.7100* C 19 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0004 0.0001 0.0002 0.7353 -0.0207 -0.5515 0.0152 0.3919 -0.0109 0.0121 0.0160 -0.0046 0.0109 0.0146 32. (1.98463) BD ( 1) C 18 - H 23 ( 61.73%) 0.7857* C 18 s( 29.79%)p 2.35( 70.11%)d 0.00( 0.10%) -0.0003 0.5456 0.0144 -0.0008 -0.5660 0.0109 -0.5038 0.0098 0.3558 -0.0064 0.0228 -0.0160 -0.0140 0.0025 -0.0072 ( 38.27%) 0.6187* H 23 s(100.00%) 1.0000 0.0011 33. (1.98051) BD ( 1) C 19 - C 20 ( 49.56%) 0.7040* C 19 s( 35.02%)p 1.85( 64.89%)d 0.00( 0.09%) 0.0001 -0.5917 0.0100 -0.0004 -0.5444 -0.0174 -0.4729 0.0050 0.3564 0.0405 -0.0219 0.0144 0.0126 -0.0018 0.0076 ( 50.44%) 0.7102* C 20 s( 35.52%)p 1.81( 64.39%)d 0.00( 0.09%) 0.0001 -0.5959 0.0110 -0.0002 0.5386 0.0158 0.4962 0.0362 -0.3252 0.0197 -0.0203 0.0156 0.0133 -0.0025 0.0057 34. (1.98452) BD ( 1) C 19 - H 22 ( 61.71%) 0.7856* C 19 s( 29.74%)p 2.36( 70.16%)d 0.00( 0.10%) 0.0003 -0.5452 -0.0150 0.0008 0.2814 -0.0049 0.6703 -0.0128 0.4157 -0.0092 -0.0151 -0.0092 -0.0221 0.0144 0.0038 ( 38.29%) 0.6188* H 22 s(100.00%) -1.0000 -0.0011 35. (1.98377) BD ( 1) C 20 - H 21 ( 61.43%) 0.7838* C 20 s( 29.31%)p 2.41( 70.59%)d 0.00( 0.10%) 0.0004 -0.5411 -0.0154 0.0011 -0.2827 0.0140 0.1642 0.0042 0.7737 -0.0119 0.0035 0.0176 -0.0098 -0.0022 -0.0246 ( 38.57%) 0.6210* H 21 s(100.00%) -1.0000 -0.0013 36. (1.98930) BD ( 1) O 26 - H 27 ( 74.44%) 0.8628* O 26 s( 20.39%)p 3.90( 79.45%)d 0.01( 0.16%) 0.0001 -0.4514 0.0118 -0.0025 0.7905 0.0171 0.0805 -0.0257 0.4026 0.0065 -0.0232 -0.0241 -0.0121 -0.0171 0.0080 ( 25.56%) 0.5056* H 27 s(100.00%) -1.0000 0.0032 37. (1.99898) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99925) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99892) CR ( 1) C 3 s(100.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99909) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99909) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99910) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99907) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99978) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99898) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99903) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99910) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99909) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99908) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99902) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99983) CR ( 1) O 26 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.97977) LP ( 1) O 14 s( 56.64%)p 0.76( 43.29%)d 0.00( 0.07%) -0.0004 0.7526 0.0026 0.0016 -0.0009 -0.0003 0.5376 0.0068 0.3793 0.0040 -0.0005 0.0010 -0.0205 0.0161 0.0000 54. (1.91696) LP ( 2) O 14 s( 0.05%)p99.99( 99.71%)d 4.89( 0.24%) 0.0000 0.0221 0.0031 -0.0006 0.8651 -0.0070 -0.3067 0.0001 0.3930 -0.0015 -0.0352 -0.0245 -0.0069 -0.0129 -0.0198 55. (1.98401) LP ( 1) O 26 s( 48.80%)p 1.05( 51.14%)d 0.00( 0.06%) -0.0001 0.6985 0.0045 -0.0013 0.2459 -0.0025 0.6497 0.0009 0.1696 -0.0008 -0.0139 -0.0032 -0.0101 0.0154 0.0091 56. (1.96913) LP ( 2) O 26 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) 0.0000 0.0085 0.0013 0.0002 -0.4423 0.0034 -0.0749 0.0019 0.8931 -0.0074 0.0132 -0.0072 -0.0248 0.0031 -0.0127 57. (0.00903) RY*( 1) C 1 s( 0.81%)p99.99( 98.01%)d 1.46( 1.18%) 0.0000 0.0221 0.0832 -0.0259 0.0123 0.0547 0.0079 -0.8222 -0.0284 -0.5478 0.0324 0.0351 -0.0237 -0.0562 -0.0760 58. (0.00243) RY*( 2) C 1 s( 2.37%)p23.73( 56.32%)d17.40( 41.31%) 0.0000 -0.0275 0.1475 0.0351 -0.0089 -0.1649 -0.0236 0.3910 0.0234 -0.6180 -0.3264 -0.1319 0.5004 0.0796 -0.1799 59. (0.00203) RY*( 3) C 1 s( 18.81%)p 2.33( 43.74%)d 1.99( 37.45%) 0.0000 0.0203 0.4298 -0.0540 -0.0143 -0.3955 0.0456 -0.3018 0.0233 0.4326 0.0853 -0.3149 0.5129 0.0182 0.0679 60. (0.00142) RY*( 4) C 1 s( 2.63%)p11.06( 29.05%)d26.01( 68.32%) 0.0000 -0.0153 0.1601 -0.0202 0.0250 -0.4816 -0.0054 0.1670 0.0053 -0.1732 0.2291 -0.0567 -0.3061 -0.7304 -0.0194 61. (0.00110) RY*( 5) C 1 s( 4.21%)p12.14( 51.12%)d10.61( 44.67%) 0.0000 0.0070 0.2043 -0.0176 0.0118 0.7074 -0.0087 0.0175 0.0229 0.0985 -0.1715 -0.3425 0.1434 -0.5259 -0.0534 62. (0.00056) RY*( 6) C 1 s( 43.43%)p 0.00( 0.17%)d 1.30( 56.40%) 0.0000 0.0030 0.6549 -0.0736 -0.0152 -0.0219 0.0003 0.0183 0.0085 0.0246 -0.5301 0.1921 -0.4141 0.1441 0.2319 63. (0.00036) RY*( 7) C 1 s( 26.58%)p 0.53( 14.03%)d 2.23( 59.39%) 0.0000 -0.0006 0.5119 -0.0612 -0.0192 0.2592 0.0361 0.2084 -0.0148 -0.1668 0.6982 0.0234 -0.0664 0.2783 -0.1550 64. (0.00011) RY*( 8) C 1 s( 1.89%)p 1.65( 3.13%)d50.22( 94.98%) 0.0000 0.0005 -0.0013 0.1375 0.0312 -0.1123 -0.0086 -0.0534 -0.0035 0.1214 -0.1576 -0.4653 -0.3727 0.1924 -0.7298 65. (0.00003) RY*( 9) C 1 s( 1.48%)p 3.38( 5.02%)d62.96( 93.50%) 66. (0.00003) RY*(10) C 1 s( 97.81%)p 0.00( 0.12%)d 0.02( 2.06%) 67. (0.01771) RY*( 1) C 2 s( 14.16%)p 6.06( 85.80%)d 0.00( 0.04%) 0.0000 0.0568 0.3692 -0.0449 -0.0043 -0.1176 0.0518 -0.7361 0.0335 -0.5464 0.0114 -0.0047 -0.0011 -0.0158 0.0028 68. (0.00546) RY*( 2) C 2 s( 0.71%)p99.99( 87.27%)d16.89( 12.02%) 0.0000 -0.0021 0.0794 -0.0284 0.0019 0.8795 0.0242 -0.2451 -0.0082 0.1960 -0.2624 -0.2010 -0.0287 -0.0585 -0.0820 69. (0.00375) RY*( 3) C 2 s( 14.75%)p 3.14( 46.36%)d 2.64( 38.89%) 0.0000 -0.0095 0.3829 0.0272 0.0565 0.3643 0.0271 0.4187 -0.0016 -0.3894 0.2332 0.2915 0.1011 0.3000 0.3864 70. (0.00282) RY*( 4) C 2 s( 0.55%)p70.74( 38.96%)d99.99( 60.49%) 0.0000 -0.0040 0.0734 -0.0102 -0.0052 -0.0953 0.0270 0.3976 -0.0298 -0.4698 -0.6121 -0.4578 -0.0218 -0.1226 -0.0722 71. (0.00165) RY*( 5) C 2 s( 52.42%)p 0.23( 11.93%)d 0.68( 35.66%) 0.0000 -0.0066 0.7144 0.1171 -0.0109 -0.1128 0.0125 0.1635 0.0439 0.2786 -0.0517 0.1670 -0.3434 -0.0787 -0.4493 72. (0.00066) RY*( 6) C 2 s( 8.24%)p 1.80( 14.79%)d 9.34( 76.97%) 0.0000 -0.0002 0.2825 0.0512 0.0088 -0.1792 0.0138 -0.0876 -0.0070 0.3284 -0.0585 -0.4534 0.4060 0.6215 0.0977 73. (0.00016) RY*( 7) C 2 s( 18.65%)p 0.25( 4.73%)d 4.11( 76.62%) 0.0000 -0.0065 0.0381 0.4301 -0.0048 0.1088 -0.0259 0.1027 -0.0032 -0.1557 0.4711 -0.2830 0.4651 -0.3315 -0.3715 74. (0.00014) RY*( 8) C 2 s( 23.30%)p 0.33( 7.76%)d 2.96( 68.94%) 0.0000 -0.0065 0.2026 0.4381 0.0047 -0.1070 -0.0029 -0.0830 -0.0156 0.2429 -0.2803 0.1207 0.2002 -0.4605 0.5866 75. (0.00007) RY*( 9) C 2 s( 65.11%)p 0.05( 2.97%)d 0.49( 31.93%) 76. (0.00002) RY*(10) C 2 s( 2.24%)p 0.03( 0.06%)d43.58( 97.70%) 77. (0.00702) RY*( 1) C 3 s( 2.01%)p46.80( 94.10%)d 1.93( 3.89%) 0.0000 0.0020 0.1410 0.0147 -0.0127 -0.7281 0.0112 0.6407 0.0009 -0.0055 0.1672 0.0383 0.0739 -0.0321 0.0545 78. (0.00632) RY*( 2) C 3 s( 0.94%)p99.99( 98.13%)d 0.97( 0.92%) 0.0000 -0.0022 0.0954 0.0187 -0.0065 0.5097 -0.0199 0.5741 -0.0095 0.6256 -0.0443 -0.0549 0.0209 -0.0598 -0.0148 79. (0.00105) RY*( 3) C 3 s( 1.23%)p77.74( 95.73%)d 2.46( 3.03%) 0.0000 0.0002 0.1104 0.0117 -0.0038 -0.4072 -0.0060 -0.4726 0.0148 0.7536 -0.0469 -0.0397 0.0662 0.1344 0.0642 80. (0.00088) RY*( 4) C 3 s( 0.01%)p 1.00( 0.96%)d99.99( 99.03%) 0.0000 -0.0003 0.0077 -0.0024 0.0053 -0.0444 0.0031 -0.0447 -0.0093 0.0741 0.4323 -0.2271 -0.3747 -0.0716 -0.7787 81. (0.00058) RY*( 5) C 3 s( 87.31%)p 0.04( 3.38%)d 0.11( 9.31%) 0.0000 0.0030 0.9344 0.0005 0.0048 0.1001 -0.0156 -0.0532 -0.0048 -0.1438 -0.0539 0.0876 -0.1530 0.2429 -0.0112 82. (0.00017) RY*( 6) C 3 s( 0.38%)p 4.42( 1.68%)d99.99( 97.94%) 0.0000 -0.0012 0.0570 -0.0233 0.0077 -0.0552 0.0063 -0.0678 -0.0059 0.0950 -0.1031 0.5619 -0.4548 -0.6637 0.0757 83. (0.00014) RY*( 7) C 3 s( 8.87%)p 0.23( 2.07%)d10.03( 89.06%) 0.0000 0.0025 0.2827 -0.0939 0.0100 0.0239 0.0195 -0.1302 0.0180 -0.0486 0.1335 -0.4695 0.4355 -0.6768 0.0682 84. (0.00007) RY*( 8) C 3 s( 1.28%)p 3.03( 3.87%)d74.18( 94.85%) 85. (0.00003) RY*( 9) C 3 s( 96.51%)p 0.00( 0.28%)d 0.03( 3.21%) 86. (0.00001) RY*(10) C 3 s( 1.50%)p 0.03( 0.04%)d65.49( 98.46%) 87. (0.00709) RY*( 1) C 4 s( 0.16%)p99.99( 97.16%)d16.61( 2.68%) 0.0000 -0.0040 0.0326 0.0230 0.0076 -0.2277 0.0241 0.9035 0.0146 0.3203 -0.0559 0.0354 -0.0873 0.1210 -0.0124 88. (0.00439) RY*( 2) C 4 s( 0.50%)p99.99( 98.36%)d 2.26( 1.13%) 0.0000 -0.0112 0.0677 0.0176 -0.0386 0.9001 0.0198 0.0661 -0.0078 0.4087 0.0397 0.0382 -0.0217 0.0881 0.0091 89. (0.00097) RY*( 3) C 4 s( 0.01%)p99.99( 30.70%)d99.99( 69.29%) 0.0000 -0.0006 0.0082 0.0066 -0.0074 -0.2094 -0.0089 -0.2096 0.0176 0.4677 0.2472 -0.5419 0.2548 0.3464 -0.3914 90. (0.00051) RY*( 4) C 4 s( 0.21%)p99.99( 64.66%)d99.99( 35.13%) 0.0000 0.0008 0.0451 0.0068 0.0014 0.2766 0.0001 0.3159 -0.0012 -0.6858 0.0526 -0.3859 0.3060 0.3120 -0.0928 91. (0.00027) RY*( 5) C 4 s( 93.69%)p 0.01( 0.53%)d 0.06( 5.78%) 0.0000 0.0062 0.9667 0.0497 0.0059 -0.0647 -0.0255 -0.0171 -0.0087 -0.0060 0.1809 -0.0059 0.0341 -0.1227 0.0937 92. (0.00010) RY*( 6) C 4 s( 1.33%)p 0.56( 0.74%)d73.72( 97.93%) 0.0000 -0.0017 0.1120 -0.0271 -0.0336 0.0595 0.0017 0.0109 -0.0135 0.0497 -0.7363 -0.4718 -0.0847 -0.4072 -0.2037 93. (0.00003) RY*( 7) C 4 s( 1.93%)p 1.54( 2.97%)d49.37( 95.11%) 94. (0.00001) RY*( 8) C 4 s( 1.66%)p 1.47( 2.45%)d57.79( 95.89%) 95. (0.00002) RY*( 9) C 4 s( 99.81%)p 0.00( 0.06%)d 0.00( 0.13%) 96. (0.00001) RY*(10) C 4 s( 0.74%)p 3.62( 2.69%)d99.99( 96.56%) 97. (0.00611) RY*( 1) C 5 s( 0.79%)p99.99( 94.98%)d 5.35( 4.23%) 0.0000 -0.0112 0.0833 0.0291 0.0255 0.8342 0.0093 0.2048 0.0161 0.4593 -0.1081 -0.1086 0.0115 -0.1344 -0.0239 98. (0.00355) RY*( 2) C 5 s( 0.13%)p99.99( 99.50%)d 2.84( 0.37%) 0.0000 0.0006 0.0359 0.0018 -0.0223 0.3576 0.0487 -0.8949 0.0120 -0.2516 -0.0319 0.0031 -0.0290 0.0419 -0.0073 99. (0.00073) RY*( 3) C 5 s( 0.05%)p71.78( 3.55%)d99.99( 96.40%) 0.0000 0.0000 0.0220 0.0030 0.0051 0.0679 0.0055 0.0759 -0.0128 -0.1577 -0.1887 -0.3918 0.6511 0.4733 0.3564 100. (0.00053) RY*( 4) C 5 s( 0.15%)p99.99( 90.43%)d62.68( 9.42%) 0.0000 -0.0001 0.0375 0.0099 -0.0080 -0.3543 -0.0078 -0.3648 0.0155 0.8034 0.0670 -0.2001 0.1201 0.1533 -0.1083 101. (0.00025) RY*( 5) C 5 s( 94.58%)p 0.00( 0.46%)d 0.05( 4.96%) 0.0000 0.0044 0.9715 0.0447 -0.0220 -0.0355 -0.0074 0.0363 -0.0133 -0.0367 0.1499 0.0902 -0.0583 0.1034 0.0700 102. (0.00012) RY*( 6) C 5 s( 0.16%)p 3.00( 0.47%)d99.99( 99.37%) 0.0000 -0.0009 0.0212 0.0336 0.0130 -0.0152 -0.0325 0.0547 -0.0090 0.0145 -0.6498 0.0240 -0.4714 0.5560 -0.1988 103. (0.00001) RY*( 7) C 5 s( 0.17%)p13.59( 2.26%)d99.99( 97.58%) 104. (0.00001) RY*( 8) C 5 s( 99.81%)p 0.00( 0.08%)d 0.00( 0.11%) 105. (0.00000) RY*( 9) C 5 s( 3.83%)p 1.18( 4.51%)d23.94( 91.66%) 106. (0.00000) RY*(10) C 5 s( 0.39%)p10.49( 4.06%)d99.99( 95.55%) 107. (0.00603) RY*( 1) C 6 s( 0.97%)p97.98( 94.70%)d 4.49( 4.34%) 0.0000 -0.0112 0.0921 0.0325 0.0239 0.7388 -0.0218 -0.6310 0.0011 0.0442 0.1791 0.0470 0.0699 -0.0289 0.0578 108. (0.00344) RY*( 2) C 6 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0002 0.0005 0.0298 -0.5326 0.0351 -0.6598 0.0289 -0.5243 -0.0058 -0.0244 0.0183 -0.0469 -0.0036 109. (0.00090) RY*( 3) C 6 s( 0.00%)p 1.00( 1.79%)d54.93( 98.21%) 0.0000 0.0001 0.0062 0.0001 -0.0035 0.0473 -0.0036 0.0492 0.0082 -0.1146 -0.4418 0.2696 0.3324 0.0363 0.7762 110. (0.00057) RY*( 4) C 6 s( 0.01%)p 1.00( 93.03%)d 0.07( 6.96%) 0.0000 0.0002 0.0084 -0.0013 0.0081 0.3578 0.0088 0.3620 -0.0181 -0.8191 0.0491 0.1079 -0.1779 -0.1234 -0.0930 111. (0.00018) RY*( 5) C 6 s( 93.05%)p 0.00( 0.27%)d 0.07( 6.69%) 0.0000 0.0056 0.9646 0.0055 -0.0215 -0.0345 0.0155 0.0271 -0.0019 0.0067 -0.1714 -0.1464 -0.1257 -0.0154 0.0015 112. (0.00012) RY*( 6) C 6 s( 0.33%)p 1.28( 0.42%)d99.99( 99.24%) 0.0000 0.0006 0.0564 -0.0114 0.0182 -0.0330 0.0242 -0.0350 0.0188 -0.0257 0.1367 0.4075 -0.3303 0.8349 0.0386 113. (0.00000) RY*( 7) C 6 s( 1.29%)p 2.48( 3.20%)d74.06( 95.51%) 114. (0.00000) RY*( 8) C 6 s( 4.42%)p 1.05( 4.64%)d20.60( 90.94%) 115. (0.00001) RY*( 9) C 6 s( 99.88%)p 0.00( 0.10%)d 0.00( 0.02%) 116. (0.00001) RY*(10) C 6 s( 0.11%)p22.64( 2.47%)d99.99( 97.42%) 117. (0.00643) RY*( 1) C 7 s( 0.94%)p99.99( 95.12%)d 4.21( 3.94%) 0.0000 -0.0112 0.0904 0.0326 -0.0016 -0.1171 -0.0285 -0.8641 -0.0131 -0.4356 -0.0534 0.0425 -0.0963 0.1592 -0.0120 118. (0.00366) RY*( 2) C 7 s( 0.20%)p99.99( 99.42%)d 1.86( 0.37%) 0.0000 -0.0003 0.0447 0.0048 -0.0512 0.9201 0.0138 -0.2585 -0.0161 0.2787 -0.0515 -0.0228 -0.0177 -0.0122 -0.0106 119. (0.00075) RY*( 3) C 7 s( 0.01%)p 1.00( 4.15%)d23.11( 95.84%) 0.0000 0.0002 0.0088 -0.0027 0.0059 0.0699 0.0054 0.0781 -0.0122 -0.1740 -0.2423 0.6568 -0.3266 -0.4274 0.4231 120. (0.00065) RY*( 4) C 7 s( 0.00%)p 1.00( 90.68%)d 0.10( 9.32%) 0.0000 -0.0002 0.0005 0.0019 -0.0076 -0.3472 -0.0066 -0.3614 0.0158 0.8095 -0.1307 0.1220 0.0748 -0.0156 0.2354 121. (0.00028) RY*( 5) C 7 s( 94.59%)p 0.01( 0.51%)d 0.05( 4.90%) 0.0000 0.0051 0.9719 0.0350 -0.0007 -0.0265 0.0244 0.0586 0.0115 0.0154 0.1646 -0.0331 0.0687 -0.1018 0.0757 122. (0.00011) RY*( 6) C 7 s( 1.48%)p 0.36( 0.52%)d66.43( 98.00%) 0.0000 0.0013 0.1132 -0.0439 0.0334 -0.0594 -0.0062 0.0168 0.0115 -0.0122 -0.7908 -0.4451 -0.1654 -0.3017 -0.1954 123. (0.00001) RY*( 7) C 7 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.23%) 124. (0.00001) RY*( 8) C 7 s( 0.19%)p18.22( 3.54%)d99.99( 96.27%) 125. (0.00001) RY*( 9) C 7 s( 2.72%)p 1.48( 4.03%)d34.32( 93.25%) 126. (0.00001) RY*(10) C 7 s( 0.25%)p 9.15( 2.24%)d99.99( 97.51%) 127. (0.00576) RY*( 1) C 8 s( 0.44%)p99.99( 95.88%)d 8.44( 3.69%) 0.0000 -0.0069 0.0603 0.0261 -0.0276 -0.7955 0.0018 -0.3022 -0.0119 -0.4834 -0.0968 -0.1014 0.0182 -0.1288 -0.0173 128. (0.00331) RY*( 2) C 8 s( 0.18%)p99.99( 99.31%)d 2.87( 0.51%) 0.0000 -0.0123 0.0394 0.0088 -0.0097 0.4467 0.0392 -0.8702 0.0135 -0.1856 0.0518 0.0012 0.0297 -0.0357 0.0166 129. (0.00104) RY*( 3) C 8 s( 0.07%)p99.99( 21.17%)d99.99( 78.76%) 0.0000 0.0004 0.0250 0.0078 -0.0017 0.1671 -0.0020 0.1736 0.0048 -0.3920 0.1945 0.3529 -0.5876 -0.4186 -0.3236 130. (0.00064) RY*( 4) C 8 s( 0.30%)p99.99( 75.25%)d80.16( 24.44%) 0.0000 -0.0007 0.0545 0.0090 -0.0042 -0.3209 -0.0063 -0.3191 0.0131 0.7400 -0.0003 0.2749 -0.3040 -0.2757 -0.0201 131. (0.00026) RY*( 5) C 8 s( 94.96%)p 0.00( 0.40%)d 0.05( 4.64%) 0.0000 0.0049 0.9735 0.0434 0.0215 0.0105 0.0007 0.0575 0.0125 -0.0017 0.1681 0.0253 0.0167 0.1125 0.0674 132. (0.00011) RY*( 6) C 8 s( 0.18%)p 4.24( 0.75%)d99.99( 99.07%) 0.0000 0.0004 0.0355 -0.0226 -0.0090 -0.0070 0.0322 -0.0709 0.0106 -0.0348 -0.5129 0.0390 -0.5410 0.6476 -0.1183 133. (0.00004) RY*( 7) C 8 s( 2.44%)p 1.39( 3.39%)d38.66( 94.17%) 134. (0.00001) RY*( 8) C 8 s( 1.79%)p 1.16( 2.07%)d53.56( 96.13%) 135. (0.00001) RY*( 9) C 8 s( 99.54%)p 0.00( 0.02%)d 0.00( 0.44%) 136. (0.00001) RY*(10) C 8 s( 0.17%)p12.29( 2.04%)d99.99( 97.79%) 137. (0.00117) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 138. (0.00047) RY*( 1) H 10 s(100.00%) -0.0011 1.0000 139. (0.00046) RY*( 1) H 11 s(100.00%) -0.0011 1.0000 140. (0.00049) RY*( 1) H 12 s(100.00%) -0.0012 1.0000 141. (0.00110) RY*( 1) H 13 s(100.00%) -0.0025 1.0000 142. (0.00408) RY*( 1) O 14 s( 0.26%)p99.99( 97.57%)d 8.28( 2.17%) 0.0000 -0.0003 0.0511 -0.0023 -0.0135 -0.8832 0.0014 0.2739 -0.0046 -0.3470 -0.0990 -0.0917 -0.0342 -0.0197 -0.0438 143. (0.00036) RY*( 2) O 14 s( 11.91%)p 6.36( 75.77%)d 1.03( 12.32%) 0.0000 0.0088 0.2928 -0.1825 -0.0061 -0.3578 -0.0162 -0.4418 -0.0164 0.6587 -0.0700 -0.0182 -0.3345 0.0772 0.0100 144. (0.00033) RY*( 3) O 14 s( 52.23%)p 0.44( 23.20%)d 0.47( 24.58%) 0.0000 0.0116 0.7225 -0.0076 -0.0005 0.2265 -0.0331 0.3971 -0.0197 -0.1466 0.0346 -0.0393 -0.3376 0.3581 0.0282 145. (0.00010) RY*( 4) O 14 s( 25.25%)p 2.13( 53.86%)d 0.83( 20.89%) 146. (0.00007) RY*( 5) O 14 s( 5.61%)p 1.82( 10.21%)d14.99( 84.18%) 147. (0.00005) RY*( 6) O 14 s( 27.82%)p 0.90( 25.08%)d 1.69( 47.10%) 148. (0.00001) RY*( 7) O 14 s( 17.06%)p 0.33( 5.60%)d 4.53( 77.34%) 149. (0.00001) RY*( 8) O 14 s( 57.40%)p 0.08( 4.62%)d 0.66( 37.98%) 150. (0.00000) RY*( 9) O 14 s( 1.67%)p 1.73( 2.87%)d57.33( 95.46%) 151. (0.00001) RY*(10) O 14 s( 0.84%)p 2.83( 2.37%)d99.99( 96.79%) 152. (0.00682) RY*( 1) C 15 s( 2.49%)p37.64( 93.54%)d 1.60( 3.97%) 0.0000 0.0080 0.1571 0.0100 0.0151 0.6765 0.0116 0.5776 -0.0050 -0.3792 -0.0873 0.0730 0.1450 -0.0384 0.0654 153. (0.00411) RY*( 2) C 15 s( 0.13%)p99.99( 97.49%)d17.58( 2.37%) 0.0000 -0.0066 0.0341 -0.0119 -0.0080 -0.0290 0.0116 -0.5234 0.0253 -0.8363 -0.0563 -0.0795 -0.0406 0.0195 0.1104 154. (0.00237) RY*( 3) C 15 s( 8.38%)p10.76( 90.20%)d 0.17( 1.42%) 0.0000 -0.0060 0.2882 0.0263 -0.0250 -0.7042 -0.0002 0.5590 -0.0060 -0.3049 0.0190 -0.0216 -0.0710 -0.0761 0.0501 155. (0.00095) RY*( 4) C 15 s( 0.11%)p 0.37( 0.04%)d99.99( 99.85%) 0.0000 -0.0003 0.0331 -0.0016 0.0103 0.0080 -0.0080 -0.0104 0.0080 0.0015 0.4679 0.5972 -0.1656 0.3908 0.4927 156. (0.00063) RY*( 5) C 15 s( 83.29%)p 0.10( 8.32%)d 0.10( 8.39%) 0.0000 0.0008 0.9125 0.0194 -0.0065 0.1009 -0.0118 -0.2278 0.0121 0.1442 0.1242 -0.0460 0.0552 0.1301 -0.2153 157. (0.00025) RY*( 6) C 15 s( 3.70%)p 1.03( 3.80%)d25.03( 92.51%) 0.0000 0.0017 0.1703 -0.0892 -0.0007 0.0638 -0.0156 -0.0004 -0.0289 0.1812 -0.3815 -0.4281 -0.3111 0.0768 0.7026 158. (0.00017) RY*( 7) C 15 s( 2.34%)p 0.90( 2.12%)d40.84( 95.54%) 0.0000 0.0029 0.1442 0.0508 -0.0096 0.0598 0.0148 -0.1191 0.0031 0.0554 -0.0387 0.3828 -0.3095 -0.8352 0.1186 159. (0.00007) RY*( 8) C 15 s( 1.60%)p 2.84( 4.54%)d58.76( 93.86%) 160. (0.00003) RY*( 9) C 15 s( 97.91%)p 0.00( 0.12%)d 0.02( 1.97%) 161. (0.00002) RY*(10) C 15 s( 0.12%)p 0.79( 0.09%)d99.99( 99.79%) 162. (0.00656) RY*( 1) C 16 s( 0.02%)p99.99( 96.93%)d99.99( 3.05%) 0.0000 -0.0044 0.0011 0.0132 0.0101 0.4056 0.0244 0.8571 0.0162 0.2630 -0.0148 -0.0996 -0.1115 0.0767 0.0452 163. (0.00420) RY*( 2) C 16 s( 1.03%)p95.17( 97.71%)d 1.23( 1.26%) 0.0000 -0.0128 0.0968 0.0271 0.0265 -0.4326 0.0132 -0.0789 -0.0315 0.8843 -0.0669 -0.0506 0.0117 0.0276 0.0682 164. (0.00092) RY*( 3) C 16 s( 0.63%)p72.66( 45.60%)d85.67( 53.77%) 0.0000 0.0017 0.0771 0.0182 0.0124 0.5487 -0.0106 -0.3280 0.0119 0.2167 -0.1609 -0.2899 0.3582 0.3677 -0.4054 165. (0.00061) RY*( 4) C 16 s( 0.24%)p99.99( 50.01%)d99.99( 49.75%) 0.0000 0.0019 0.0451 0.0192 -0.0007 0.5655 0.0005 -0.3497 0.0041 0.2409 0.0080 0.1137 -0.3602 -0.4884 0.3410 166. (0.00027) RY*( 5) C 16 s( 94.87%)p 0.02( 1.87%)d 0.03( 3.26%) 0.0000 0.0061 0.9727 0.0505 -0.0164 -0.0175 -0.0204 0.0641 -0.0037 -0.1167 -0.0936 0.1019 0.0903 -0.0303 0.0658 167. (0.00010) RY*( 6) C 16 s( 1.54%)p 0.66( 1.02%)d63.32( 97.44%) 168. (0.00003) RY*( 7) C 16 s( 14.55%)p 0.21( 3.11%)d 5.66( 82.34%) 169. (0.00001) RY*( 8) C 16 s( 86.17%)p 0.00( 0.29%)d 0.16( 13.54%) 170. (0.00001) RY*( 9) C 16 s( 0.43%)p 3.05( 1.31%)d99.99( 98.27%) 171. (0.00001) RY*(10) C 16 s( 0.57%)p 4.27( 2.46%)d99.99( 96.97%) 172. (0.00626) RY*( 1) C 17 s( 0.91%)p99.99( 94.98%)d 4.50( 4.11%) 0.0000 -0.0116 0.0897 0.0309 -0.0115 -0.3329 0.0067 0.2017 0.0291 0.8929 0.1010 0.0771 -0.0338 -0.0384 -0.1495 173. (0.00368) RY*( 2) C 17 s( 0.16%)p99.99( 99.49%)d 2.14( 0.35%) 0.0000 0.0003 0.0401 0.0046 0.0320 -0.5727 0.0444 -0.8141 0.0019 -0.0332 0.0080 -0.0311 -0.0430 0.0245 -0.0037 174. (0.00081) RY*( 3) C 17 s( 0.02%)p 6.85( 0.11%)d99.99( 99.87%) 0.0000 0.0003 0.0125 -0.0025 -0.0079 0.0256 0.0060 -0.0152 -0.0046 0.0103 0.2699 0.2590 0.3112 0.8728 0.0124 175. (0.00057) RY*( 4) C 17 s( 0.11%)p99.99( 94.37%)d48.70( 5.51%) 0.0000 0.0004 0.0335 -0.0035 0.0158 0.7225 -0.0116 -0.5229 0.0073 0.3845 -0.0945 -0.1233 0.0958 -0.0013 -0.1477 176. (0.00025) RY*( 5) C 17 s( 94.33%)p 0.01( 0.56%)d 0.05( 5.10%) 0.0000 0.0048 0.9706 0.0358 0.0096 0.0112 -0.0038 0.0361 -0.0244 -0.0592 -0.1672 0.0170 0.0731 0.0059 0.1319 177. (0.00012) RY*( 6) C 17 s( 0.84%)p 0.60( 0.50%)d99.99( 98.66%) 0.0000 0.0003 0.0914 0.0014 -0.0200 0.0406 -0.0297 0.0454 -0.0039 0.0055 0.1378 -0.5311 -0.7357 0.3763 -0.0525 178. (0.00001) RY*( 7) C 17 s( 0.10%)p31.44( 3.09%)d99.99( 96.82%) 179. (0.00001) RY*( 8) C 17 s( 99.91%)p 0.00( 0.08%)d 0.00( 0.00%) 180. (0.00001) RY*( 9) C 17 s( 2.46%)p 0.91( 2.25%)d38.78( 95.30%) 181. (0.00001) RY*(10) C 17 s( 1.21%)p 4.05( 4.88%)d77.88( 93.92%) 182. (0.00601) RY*( 1) C 18 s( 0.97%)p97.38( 94.75%)d 4.40( 4.28%) 0.0000 -0.0113 0.0925 0.0323 -0.0212 -0.6607 -0.0190 -0.5858 0.0134 0.4084 -0.0940 0.0646 0.1459 -0.0415 0.0824 183. (0.00342) RY*( 2) C 18 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0001 0.0013 0.0002 -0.0003 0.0098 0.0316 -0.5776 0.0448 -0.8123 0.0243 0.0337 0.0125 -0.0193 -0.0342 184. (0.00084) RY*( 3) C 18 s( 0.00%)p 1.00( 3.62%)d26.65( 96.38%) 0.0000 0.0000 0.0068 0.0015 -0.0054 0.1405 0.0042 -0.1050 -0.0027 0.0731 -0.4229 -0.5851 0.2288 -0.2783 -0.5593 185. (0.00062) RY*( 4) C 18 s( 0.02%)p99.99( 91.38%)d99.99( 8.60%) 0.0000 0.0000 0.0129 0.0031 0.0169 0.7028 -0.0123 -0.5235 0.0091 0.3811 0.0942 0.1057 0.0623 0.2448 0.0464 186. (0.00018) RY*( 5) C 18 s( 93.08%)p 0.00( 0.28%)d 0.07( 6.63%) 0.0000 0.0055 0.9647 0.0104 0.0180 0.0207 0.0143 0.0364 -0.0135 -0.0193 0.0483 0.0240 -0.1921 0.0469 -0.1559 187. (0.00012) RY*( 6) C 18 s( 0.38%)p 1.19( 0.45%)d99.99( 99.18%) 0.0000 0.0006 0.0605 -0.0106 0.0009 0.0000 0.0216 -0.0286 0.0284 -0.0488 -0.3929 -0.5476 -0.2567 0.3532 0.5890 188. (0.00001) RY*( 7) C 18 s( 99.89%)p 0.00( 0.10%)d 0.00( 0.01%) 189. (0.00002) RY*( 8) C 18 s( 0.08%)p15.58( 1.26%)d99.99( 98.65%) 190. (0.00000) RY*( 9) C 18 s( 0.70%)p 6.89( 4.79%)d99.99( 94.51%) 191. (0.00000) RY*(10) C 18 s( 4.93%)p 0.81( 4.02%)d18.45( 91.05%) 192. (0.00626) RY*( 1) C 19 s( 0.82%)p99.99( 95.12%)d 4.97( 4.06%) 0.0000 -0.0116 0.0837 0.0320 -0.0122 -0.3065 -0.0260 -0.7700 -0.0145 -0.5132 -0.0356 -0.1206 -0.1180 0.0860 0.0588 193. (0.00366) RY*( 2) C 19 s( 0.10%)p99.99( 99.54%)d 3.68( 0.36%) 0.0000 -0.0009 0.0311 0.0038 0.0327 -0.5837 0.0130 -0.2687 -0.0424 0.7612 0.0300 -0.0032 -0.0377 0.0068 -0.0351 194. (0.00085) RY*( 3) C 19 s( 0.01%)p99.99( 13.74%)d99.99( 86.25%) 0.0000 0.0003 0.0102 -0.0030 0.0145 0.2769 -0.0106 -0.2003 0.0078 0.1423 -0.1298 -0.2882 0.4810 0.5572 -0.4697 195. (0.00064) RY*( 4) C 19 s( 0.12%)p99.99( 81.20%)d99.99( 18.69%) 0.0000 0.0001 0.0335 0.0067 0.0112 0.6730 -0.0077 -0.4934 0.0074 0.3398 0.1531 0.2349 -0.1780 -0.0614 0.2698 196. (0.00023) RY*( 5) C 19 s( 93.38%)p 0.00( 0.40%)d 0.07( 6.23%) 0.0000 0.0048 0.9660 0.0243 0.0109 0.0012 0.0226 0.0567 0.0097 -0.0062 -0.0976 0.1508 0.1549 -0.0775 -0.0035 197. (0.00011) RY*( 6) C 19 s( 1.67%)p 0.30( 0.49%)d58.62( 97.84%) 0.0000 0.0012 0.1244 -0.0347 -0.0199 0.0354 -0.0063 0.0228 0.0288 -0.0435 0.5248 0.0437 -0.5015 0.0119 -0.6704 198. (0.00000) RY*( 7) C 19 s( 0.92%)p 3.64( 3.34%)d99.99( 95.74%) 199. (0.00001) RY*( 8) C 19 s( 2.62%)p 1.71( 4.47%)d35.50( 92.91%) 200. (0.00001) RY*( 9) C 19 s( 99.76%)p 0.00( 0.10%)d 0.00( 0.14%) 201. (0.00001) RY*(10) C 19 s( 0.67%)p 2.85( 1.90%)d99.99( 97.43%) 202. (0.00635) RY*( 1) C 20 s( 0.59%)p99.99( 95.68%)d 6.27( 3.72%) 0.0000 -0.0072 0.0713 0.0283 0.0132 0.3730 -0.0035 -0.1325 -0.0250 -0.8940 0.0956 0.0674 -0.0336 -0.0406 -0.1441 203. (0.00334) RY*( 2) C 20 s( 0.16%)p99.99( 99.06%)d 4.85( 0.78%) 0.0000 -0.0124 0.0368 0.0096 0.0241 -0.5415 0.0391 -0.8282 0.0047 -0.0970 -0.0015 0.0582 0.0653 -0.0105 -0.0032 204. (0.00101) RY*( 3) C 20 s( 0.01%)p 1.00( 42.91%)d 1.33( 57.08%) 0.0000 0.0024 0.0054 0.0064 0.0021 0.5006 -0.0024 -0.3348 -0.0011 0.2576 0.2315 0.2435 0.1803 0.6501 0.0522 205. (0.00075) RY*( 4) C 20 s( 0.11%)p99.99( 54.86%)d99.99( 45.03%) 0.0000 -0.0024 0.0328 0.0028 -0.0171 -0.5447 0.0105 0.4094 -0.0061 -0.2897 0.1479 0.0841 0.2472 0.5970 -0.0613 206. (0.00026) RY*( 5) C 20 s( 94.43%)p 0.00( 0.33%)d 0.06( 5.24%) 0.0000 0.0045 0.9705 0.0497 -0.0136 0.0232 0.0022 0.0242 0.0240 0.0372 -0.1507 -0.0289 0.0356 0.0125 0.1657 207. (0.00010) RY*( 6) C 20 s( 0.01%)p 1.00( 0.93%)d99.99( 99.06%) 0.0000 -0.0021 0.0081 0.0004 0.0189 -0.0265 0.0297 -0.0780 0.0062 -0.0350 0.0647 -0.5717 -0.7158 0.3789 0.0602 208. (0.00002) RY*( 7) C 20 s( 0.21%)p 9.61( 1.98%)d99.99( 97.82%) 209. (0.00001) RY*( 8) C 20 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.01%) 210. (0.00001) RY*( 9) C 20 s( 2.08%)p 0.67( 1.40%)d46.47( 96.52%) 211. (0.00002) RY*(10) C 20 s( 2.54%)p 1.21( 3.07%)d37.16( 94.39%) 212. (0.00056) RY*( 1) H 21 s(100.00%) -0.0013 1.0000 213. (0.00048) RY*( 1) H 22 s(100.00%) -0.0011 1.0000 214. (0.00046) RY*( 1) H 23 s(100.00%) -0.0011 1.0000 215. (0.00048) RY*( 1) H 24 s(100.00%) -0.0011 1.0000 216. (0.00126) RY*( 1) H 25 s(100.00%) -0.0025 1.0000 217. (0.00256) RY*( 1) O 26 s( 3.60%)p26.27( 94.64%)d 0.49( 1.76%) 0.0000 -0.0002 0.1898 0.0006 0.0007 0.1281 0.0009 -0.0476 -0.0055 -0.9632 -0.0211 -0.0771 0.0942 -0.0445 0.0193 218. (0.00195) RY*( 2) O 26 s( 5.79%)p15.36( 88.92%)d 0.91( 5.29%) 0.0000 0.0031 0.2405 0.0068 -0.0022 -0.8255 -0.0004 -0.4550 0.0010 -0.0255 0.1028 -0.0840 0.0161 -0.1865 -0.0145 219. (0.00037) RY*( 3) O 26 s( 54.29%)p 0.75( 40.85%)d 0.09( 4.86%) 0.0000 -0.0120 0.7138 0.1826 0.0017 -0.1466 0.0057 0.6156 0.0027 0.0894 -0.1602 0.0921 0.0180 -0.0587 -0.1031 220. (0.00007) RY*( 4) O 26 s( 18.13%)p 2.64( 47.95%)d 1.87( 33.92%) 221. (0.00001) RY*( 5) O 26 s( 99.31%)p 0.00( 0.39%)d 0.00( 0.30%) 222. (0.00001) RY*( 6) O 26 s( 2.77%)p 1.02( 2.83%)d34.09( 94.40%) 223. (0.00001) RY*( 7) O 26 s( 3.20%)p 3.62( 11.60%)d26.61( 85.20%) 224. (0.00001) RY*( 8) O 26 s( 0.33%)p11.79( 3.85%)d99.99( 95.82%) 225. (0.00001) RY*( 9) O 26 s( 11.41%)p 0.80( 9.10%)d 6.97( 79.49%) 226. (0.00001) RY*(10) O 26 s( 1.21%)p 0.24( 0.29%)d81.54( 98.50%) 227. (0.00116) RY*( 1) H 27 s(100.00%) 0.0032 1.0000 228. (0.00135) RY*( 1) H 28 s(100.00%) -0.0036 1.0000 229. (0.05956) BD*( 1) C 1 - C 2 ( 48.63%) 0.6974* C 1 s( 25.66%)p 2.89( 74.20%)d 0.01( 0.14%) -0.0001 -0.5066 0.0005 -0.0007 -0.6766 -0.0013 -0.1320 -0.0165 -0.5161 0.0143 -0.0071 -0.0303 -0.0030 -0.0200 -0.0045 ( 51.37%) -0.7167* C 2 s( 33.73%)p 1.96( 66.13%)d 0.00( 0.14%) -0.0001 -0.5803 -0.0237 -0.0018 0.6391 -0.0161 0.0785 -0.0261 0.4958 -0.0041 -0.0100 -0.0294 -0.0062 -0.0182 -0.0043 230. (0.02865) BD*( 1) C 1 - C 15 ( 51.11%) 0.7149* C 1 s( 28.41%)p 2.52( 71.47%)d 0.00( 0.12%) 0.0002 0.5330 -0.0048 0.0013 -0.5628 -0.0098 -0.5249 -0.0057 0.3497 -0.0080 0.0248 -0.0151 -0.0186 -0.0012 -0.0049 ( 48.89%) -0.6992* C 15 s( 30.72%)p 2.25( 69.18%)d 0.00( 0.10%) 0.0001 0.5541 0.0109 -0.0020 0.5509 -0.0198 0.5153 -0.0094 -0.3496 -0.0062 0.0233 -0.0155 -0.0140 0.0008 -0.0063 231. (0.02038) BD*( 1) C 1 - O 26 ( 66.56%) 0.8158* C 1 s( 20.82%)p 3.79( 78.83%)d 0.02( 0.35%) -0.0002 0.4550 -0.0344 -0.0041 -0.3884 -0.0011 0.7853 0.0338 -0.1383 -0.0221 -0.0394 0.0053 -0.0118 -0.0305 -0.0284 ( 33.44%) -0.5783* O 26 s( 30.77%)p 2.25( 69.09%)d 0.00( 0.14%) 0.0001 0.5547 0.0013 -0.0001 0.3413 0.0037 -0.7511 0.0064 0.1007 0.0002 -0.0118 0.0024 -0.0013 -0.0289 -0.0194 232. (0.02320) BD*( 1) C 1 - H 28 ( 39.18%) 0.6259* C 1 s( 25.08%)p 2.98( 74.78%)d 0.01( 0.14%) 0.0003 -0.5003 -0.0208 -0.0004 -0.2680 0.0096 0.2920 -0.0343 0.7677 -0.0069 0.0066 0.0194 -0.0245 -0.0010 -0.0206 ( 60.82%) -0.7799* H 28 s(100.00%) -1.0000 -0.0036 233. (0.04935) BD*( 1) C 2 - C 3 ( 52.40%) 0.7239* C 2 s( 35.62%)p 1.80( 64.26%)d 0.00( 0.13%) 0.0001 0.5968 0.0066 -0.0013 0.5862 0.0029 -0.5459 0.0039 0.0289 0.0056 -0.0305 -0.0037 -0.0015 -0.0020 -0.0174 ( 47.60%) -0.6899* C 3 s( 30.67%)p 2.26( 69.23%)d 0.00( 0.10%) -0.0001 0.5537 0.0068 -0.0019 -0.6189 0.0112 0.5554 -0.0035 -0.0260 0.0040 -0.0272 0.0012 -0.0022 0.0028 -0.0166 234. (0.00676) BD*( 1) C 2 - O 14 ( 66.04%) 0.8127* C 2 s( 30.52%)p 2.27( 69.29%)d 0.01( 0.18%) -0.0002 0.5503 -0.0489 -0.0027 0.0474 -0.0015 0.6774 0.0564 0.4762 0.0427 0.0065 -0.0024 0.0332 -0.0260 0.0025 ( 33.96%) -0.5827* O 14 s( 43.24%)p 1.30( 56.33%)d 0.01( 0.43%) 0.0000 0.6576 -0.0048 -0.0027 -0.0174 -0.0003 -0.5922 -0.0055 -0.4607 -0.0052 0.0035 0.0006 0.0543 -0.0369 0.0025 235. (0.08966) BD*( 2) C 2 - O 14 ( 69.80%) 0.8355* C 2 s( 0.01%)p 1.00( 99.69%)d 0.00( 0.30%) -0.0001 0.0090 0.0032 -0.0005 -0.4921 0.0270 -0.4804 0.0184 0.7226 -0.0255 -0.0227 -0.0147 0.0148 0.0193 0.0405 ( 30.20%) -0.5496* O 14 s( 0.02%)p99.99( 99.52%)d23.76( 0.46%) 0.0000 0.0139 0.0007 0.0004 -0.4982 0.0022 -0.5117 0.0001 0.6965 -0.0007 0.0286 0.0179 -0.0182 -0.0274 -0.0492 236. (0.01931) BD*( 1) C 3 - C 4 ( 48.58%) 0.6970* C 3 s( 34.28%)p 1.91( 65.64%)d 0.00( 0.08%) 0.0002 -0.5855 0.0032 -0.0011 -0.6802 -0.0068 -0.1930 -0.0128 -0.3952 -0.0081 -0.0103 -0.0202 -0.0058 -0.0152 0.0043 ( 51.42%) -0.7171* C 4 s( 34.09%)p 1.93( 65.82%)d 0.00( 0.09%) 0.0000 -0.5838 0.0089 -0.0011 0.6894 0.0231 0.1792 -0.0136 0.3874 0.0038 -0.0113 -0.0215 -0.0071 -0.0161 0.0045 237. (0.02044) BD*( 1) C 3 - C 8 ( 49.06%) 0.7005* C 3 s( 34.99%)p 1.86( 64.92%)d 0.00( 0.08%) 0.0003 -0.5915 0.0073 -0.0007 0.0899 0.0136 0.7069 0.0091 0.3757 0.0085 -0.0053 -0.0025 -0.0205 0.0186 0.0047 ( 50.94%) -0.7137* C 8 s( 34.53%)p 1.89( 65.38%)d 0.00( 0.09%) 0.0001 -0.5875 0.0082 -0.0011 -0.0488 0.0174 -0.7324 -0.0211 -0.3380 -0.0030 -0.0035 -0.0021 -0.0203 0.0205 0.0069 238. (0.36977) BD*( 2) C 3 - C 8 ( 45.90%) 0.6775* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0062 -0.0029 -0.0001 -0.3809 0.0052 -0.3914 0.0048 0.8374 -0.0116 0.0042 0.0060 -0.0115 -0.0072 -0.0090 ( 54.10%) -0.7355* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0001 -0.0024 -0.0029 -0.0008 -0.3659 0.0049 -0.3680 0.0059 0.8542 -0.0134 -0.0121 0.0075 0.0093 0.0010 0.0211 239. (0.01291) BD*( 1) C 4 - C 5 ( 49.92%) 0.7065* C 4 s( 35.51%)p 1.81( 64.40%)d 0.00( 0.09%) 0.0001 -0.5958 0.0114 -0.0001 -0.6155 -0.0369 0.5118 -0.0106 -0.0370 -0.0213 0.0258 -0.0006 0.0002 -0.0020 0.0150 ( 50.08%) -0.7077* C 5 s( 35.21%)p 1.84( 64.70%)d 0.00( 0.09%) 0.0001 -0.5933 0.0092 -0.0008 0.5985 0.0006 -0.5351 -0.0399 0.0209 -0.0179 0.0254 -0.0025 0.0016 -0.0052 0.0150 240. (0.28740) BD*( 2) C 4 - C 5 ( 53.17%) 0.7292* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0008 0.0009 0.0002 0.3728 -0.0070 0.3883 -0.0072 -0.8420 0.0162 -0.0058 -0.0119 0.0197 0.0142 0.0115 ( 46.83%) -0.6843* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0018 0.0002 0.0000 0.3721 -0.0103 0.3853 -0.0106 -0.8435 0.0245 -0.0087 0.0178 -0.0064 -0.0108 0.0146 241. (0.01084) BD*( 1) C 4 - H 13 ( 36.95%) 0.6079* C 4 s( 30.36%)p 2.29( 69.54%)d 0.00( 0.10%) 0.0003 -0.5508 -0.0155 0.0009 -0.0635 -0.0018 -0.7436 0.0169 -0.3717 0.0061 -0.0028 -0.0018 -0.0211 0.0215 0.0070 ( 63.05%) -0.7940* H 13 s(100.00%) -1.0000 -0.0025 242. (0.01427) BD*( 1) C 5 - C 6 ( 50.10%) 0.7078* C 5 s( 34.91%)p 1.86( 65.00%)d 0.00( 0.09%) -0.0001 0.5908 -0.0091 0.0004 -0.0497 0.0309 -0.7218 -0.0319 -0.3529 -0.0009 0.0049 0.0028 0.0210 -0.0200 -0.0058 ( 49.90%) -0.7064* C 6 s( 35.10%)p 1.85( 64.81%)d 0.00( 0.09%) -0.0001 0.5924 -0.0085 0.0006 0.0883 0.0352 0.7128 0.0138 0.3609 0.0219 0.0026 0.0016 0.0204 -0.0208 -0.0068 243. (0.01004) BD*( 1) C 5 - H 12 ( 38.18%) 0.6179* C 5 s( 29.83%)p 2.35( 70.07%)d 0.00( 0.10%) 0.0003 -0.5459 -0.0150 0.0009 -0.7060 0.0138 -0.2009 0.0033 -0.4021 0.0075 -0.0110 -0.0222 -0.0065 -0.0179 0.0052 ( 61.82%) -0.7863* H 12 s(100.00%) -1.0000 -0.0012 244. (0.01397) BD*( 1) C 6 - C 7 ( 50.04%) 0.7074* C 6 s( 35.08%)p 1.85( 64.83%)d 0.00( 0.09%) -0.0001 0.5922 -0.0090 0.0004 -0.6711 -0.0080 -0.2096 -0.0378 -0.3901 -0.0204 0.0094 0.0211 0.0055 0.0177 -0.0052 ( 49.96%) -0.7068* C 7 s( 35.14%)p 1.84( 64.78%)d 0.00( 0.09%) -0.0001 0.5927 -0.0087 0.0008 0.6872 0.0357 0.1767 -0.0258 0.3773 0.0043 0.0114 0.0209 0.0068 0.0161 -0.0048 245. (0.32023) BD*( 2) C 6 - C 7 ( 52.20%) 0.7225* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0003 -0.0005 -0.0002 -0.3724 0.0097 -0.3815 0.0102 0.8451 -0.0227 0.0068 -0.0195 0.0100 0.0132 -0.0112 ( 47.80%) -0.6914* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0017 -0.0008 -0.0001 -0.3703 0.0100 -0.3768 0.0106 0.8482 -0.0236 -0.0118 0.0044 0.0121 0.0034 0.0203 246. (0.00959) BD*( 1) C 6 - H 11 ( 38.25%) 0.6185* C 6 s( 29.77%)p 2.36( 70.13%)d 0.00( 0.10%) 0.0003 -0.5454 -0.0143 0.0008 -0.6329 0.0124 0.5472 -0.0112 -0.0320 0.0005 0.0276 -0.0018 0.0011 -0.0040 0.0162 ( 61.75%) -0.7858* H 11 s(100.00%) -1.0000 -0.0011 247. (0.01364) BD*( 1) C 7 - C 8 ( 50.41%) 0.7100* C 7 s( 35.05%)p 1.85( 64.86%)d 0.00( 0.09%) -0.0001 0.5920 -0.0104 0.0005 -0.6172 -0.0393 0.5136 -0.0061 -0.0425 -0.0201 -0.0259 0.0013 -0.0007 0.0023 -0.0151 ( 49.59%) -0.7042* C 8 s( 35.58%)p 1.81( 64.34%)d 0.00( 0.09%) -0.0001 0.5964 -0.0095 0.0002 0.5992 -0.0013 -0.5308 -0.0379 0.0296 -0.0175 -0.0247 0.0030 -0.0018 0.0053 -0.0145 248. (0.00976) BD*( 1) C 7 - H 10 ( 38.28%) 0.6187* C 7 s( 29.76%)p 2.36( 70.13%)d 0.00( 0.10%) -0.0003 0.5454 0.0154 -0.0010 -0.0757 0.0021 -0.7488 0.0143 -0.3669 0.0077 0.0045 0.0025 0.0217 -0.0216 -0.0069 ( 61.72%) -0.7856* H 10 s(100.00%) 1.0000 0.0011 249. (0.01118) BD*( 1) C 8 - H 9 ( 38.34%) 0.6192* C 8 s( 29.83%)p 2.35( 70.06%)d 0.00( 0.10%) -0.0003 0.5460 0.0140 -0.0010 -0.7091 0.0179 -0.2089 -0.0068 -0.3921 0.0067 0.0117 0.0219 0.0067 0.0181 -0.0062 ( 61.66%) -0.7852* H 9 s(100.00%) 1.0000 0.0014 250. (0.02180) BD*( 1) C 15 - C 16 ( 48.84%) 0.6989* C 15 s( 34.09%)p 1.93( 65.83%)d 0.00( 0.09%) 0.0002 -0.5838 0.0057 -0.0010 0.2744 0.0007 -0.1710 -0.0132 -0.7438 -0.0186 0.0038 0.0158 -0.0100 -0.0018 -0.0220 ( 51.16%) -0.7152* C 16 s( 34.34%)p 1.91( 65.57%)d 0.00( 0.09%) 0.0000 -0.5859 0.0085 -0.0011 -0.2968 -0.0180 0.1567 -0.0127 0.7364 0.0166 0.0036 0.0164 -0.0112 -0.0017 -0.0222 251. (0.02048) BD*( 1) C 15 - C 20 ( 49.14%) 0.7010* C 15 s( 35.13%)p 1.84( 64.79%)d 0.00( 0.08%) 0.0002 -0.5926 0.0069 -0.0010 0.2545 -0.0033 0.6436 0.0119 0.4104 0.0200 -0.0127 -0.0088 -0.0203 0.0130 0.0036 ( 50.86%) -0.7132* C 20 s( 35.11%)p 1.85( 64.80%)d 0.00( 0.09%) 0.0000 -0.5925 0.0080 -0.0011 -0.2940 -0.0182 -0.6424 -0.0232 -0.3846 0.0076 -0.0140 -0.0088 -0.0204 0.0127 0.0034 252. (0.35856) BD*( 2) C 15 - C 20 ( 49.07%) 0.7005* C 15 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 0.0073 0.0018 0.0001 0.7449 -0.0163 -0.5384 0.0088 0.3928 -0.0068 -0.0071 -0.0072 -0.0059 -0.0201 -0.0009 ( 50.93%) -0.7137* C 20 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) -0.0001 -0.0080 0.0025 0.0003 0.7359 -0.0175 -0.5580 0.0101 0.3819 -0.0062 0.0109 0.0161 -0.0068 0.0081 0.0144 253. (0.01320) BD*( 1) C 16 - C 17 ( 49.80%) 0.7057* C 16 s( 35.31%)p 1.83( 64.60%)d 0.00( 0.09%) 0.0001 -0.5941 0.0122 -0.0002 0.5448 0.0152 0.4723 -0.0084 -0.3524 -0.0408 -0.0219 0.0135 0.0123 -0.0016 0.0081 ( 50.20%) -0.7085* C 17 s( 35.21%)p 1.84( 64.70%)d 0.00( 0.09%) 0.0001 -0.5933 0.0094 -0.0008 -0.5420 -0.0168 -0.4948 -0.0364 0.3262 -0.0182 -0.0207 0.0158 0.0134 -0.0029 0.0057 254. (0.30036) BD*( 2) C 16 - C 17 ( 50.95%) 0.7138* C 16 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0006 -0.0011 0.0000 -0.7336 0.0160 0.5408 -0.0088 -0.4101 0.0066 0.0091 0.0086 0.0079 0.0243 0.0027 ( 49.05%) -0.7004* C 17 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0017 -0.0001 0.0000 -0.7360 0.0202 0.5434 -0.0150 -0.4019 0.0105 0.0054 0.0107 -0.0143 -0.0135 0.0161 255. (0.01077) BD*( 1) C 16 - H 25 ( 37.00%) 0.6083* C 16 s( 30.30%)p 2.30( 69.60%)d 0.00( 0.10%) 0.0004 -0.5502 -0.0160 0.0009 -0.2738 0.0124 -0.6767 0.0150 -0.4033 0.0028 -0.0154 -0.0083 -0.0209 0.0146 0.0051 ( 63.00%) -0.7937* H 25 s(100.00%) -1.0000 -0.0025 256. (0.01402) BD*( 1) C 17 - C 18 ( 50.06%) 0.7075* C 17 s( 34.98%)p 1.86( 64.93%)d 0.00( 0.09%) -0.0001 0.5914 -0.0089 0.0005 -0.2766 -0.0299 -0.6534 -0.0290 -0.3794 0.0152 0.0133 0.0081 0.0213 -0.0140 -0.0031 ( 49.94%) -0.7067* C 18 s( 35.09%)p 1.85( 64.82%)d 0.00( 0.09%) -0.0001 0.5923 -0.0085 0.0006 0.2573 -0.0126 0.6415 0.0124 0.4106 0.0402 0.0150 0.0082 0.0198 -0.0139 -0.0049 257. (0.00975) BD*( 1) C 17 - H 24 ( 38.17%) 0.6178* C 17 s( 29.76%)p 2.36( 70.14%)d 0.00( 0.10%) 0.0003 -0.5453 -0.0149 0.0010 0.2923 -0.0062 -0.1720 0.0031 -0.7656 0.0149 0.0037 0.0177 -0.0105 -0.0021 -0.0241 ( 61.83%) -0.7863* H 24 s(100.00%) -1.0000 -0.0011 258. (0.01390) BD*( 1) C 18 - C 19 ( 50.13%) 0.7080* C 18 s( 35.06%)p 1.85( 64.85%)d 0.00( 0.09%) -0.0001 0.5921 -0.0091 0.0005 0.2668 -0.0117 -0.1800 -0.0341 -0.7368 -0.0252 -0.0031 -0.0173 0.0087 0.0024 0.0226 ( 49.87%) -0.7062* C 19 s( 35.19%)p 1.84( 64.72%)d 0.00( 0.09%) -0.0001 0.5932 -0.0084 0.0008 -0.2849 -0.0300 0.1443 -0.0240 0.7370 0.0220 -0.0034 -0.0155 0.0108 0.0013 0.0227 259. (0.32025) BD*( 2) C 18 - C 19 ( 50.41%) 0.7100* C 18 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0024 -0.0002 -0.0002 0.7351 -0.0199 -0.5474 0.0152 0.3980 -0.0108 -0.0033 -0.0081 0.0146 0.0173 -0.0141 ( 49.59%) -0.7042* C 19 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0004 0.0001 0.0002 0.7353 -0.0207 -0.5515 0.0152 0.3919 -0.0109 0.0121 0.0160 -0.0046 0.0109 0.0146 260. (0.00966) BD*( 1) C 18 - H 23 ( 38.27%) 0.6187* C 18 s( 29.79%)p 2.35( 70.11%)d 0.00( 0.10%) 0.0003 -0.5456 -0.0144 0.0008 0.5660 -0.0109 0.5038 -0.0098 -0.3558 0.0064 -0.0228 0.0160 0.0140 -0.0025 0.0072 ( 61.73%) -0.7857* H 23 s(100.00%) -1.0000 -0.0011 261. (0.01330) BD*( 1) C 19 - C 20 ( 50.44%) 0.7102* C 19 s( 35.02%)p 1.85( 64.89%)d 0.00( 0.09%) 0.0001 -0.5917 0.0100 -0.0004 -0.5444 -0.0174 -0.4729 0.0050 0.3564 0.0405 -0.0219 0.0144 0.0126 -0.0018 0.0076 ( 49.56%) -0.7040* C 20 s( 35.52%)p 1.81( 64.39%)d 0.00( 0.09%) 0.0001 -0.5959 0.0110 -0.0002 0.5386 0.0158 0.4962 0.0362 -0.3252 0.0197 -0.0203 0.0156 0.0133 -0.0025 0.0057 262. (0.00962) BD*( 1) C 19 - H 22 ( 38.29%) 0.6188* C 19 s( 29.74%)p 2.36( 70.16%)d 0.00( 0.10%) -0.0003 0.5452 0.0150 -0.0008 -0.2814 0.0049 -0.6703 0.0128 -0.4157 0.0092 0.0151 0.0092 0.0221 -0.0144 -0.0038 ( 61.71%) -0.7856* H 22 s(100.00%) 1.0000 0.0011 263. (0.01066) BD*( 1) C 20 - H 21 ( 38.57%) 0.6210* C 20 s( 29.31%)p 2.41( 70.59%)d 0.00( 0.10%) -0.0004 0.5411 0.0154 -0.0011 0.2827 -0.0140 -0.1642 -0.0042 -0.7737 0.0119 -0.0035 -0.0176 0.0098 0.0022 0.0246 ( 61.43%) -0.7838* H 21 s(100.00%) 1.0000 0.0013 264. (0.00494) BD*( 1) O 26 - H 27 ( 25.56%) 0.5056* O 26 s( 20.39%)p 3.90( 79.45%)d 0.01( 0.16%) -0.0001 0.4514 -0.0118 0.0025 -0.7905 -0.0171 -0.0805 0.0257 -0.4026 -0.0065 0.0232 0.0241 0.0121 0.0171 -0.0080 ( 74.44%) -0.8628* H 27 s(100.00%) 1.0000 -0.0032 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 52.3 9.7 54.1 12.4 2.8 128.2 184.8 3.9 2. BD ( 1) C 1 - C 15 65.0 224.7 66.4 222.8 2.2 115.9 43.6 1.4 3. BD ( 1) C 1 - O 26 97.9 114.5 100.0 115.4 2.3 -- -- -- 4. BD ( 1) C 1 - H 28 150.1 310.8 154.4 315.1 4.7 -- -- -- 5. BD ( 1) C 2 - C 3 89.1 316.4 87.5 317.4 1.9 91.5 137.8 1.5 6. BD ( 1) C 2 - O 14 53.6 87.2 54.8 86.4 1.3 127.9 268.3 1.8 7. BD ( 2) C 2 - O 14 53.6 87.2 43.2 224.8 88.6 45.7 225.9 89.0 8. BD ( 1) C 3 - C 4 61.1 15.5 60.7 16.7 1.1 118.1 193.1 2.2 9. BD ( 1) C 3 - C 8 116.3 264.6 118.0 261.8 3.0 65.7 87.6 3.3 10. BD ( 2) C 3 - C 8 116.3 264.6 33.1 225.8 89.4 148.7 45.1 91.1 11. BD ( 1) C 4 - C 5 87.9 319.2 85.9 322.5 3.8 90.2 136.2 3.6 12. BD ( 2) C 4 - C 5 87.9 319.2 147.4 46.2 90.1 32.5 226.0 90.0 13. BD ( 1) C 4 - H 13 63.8 86.0 63.4 84.9 1.1 -- -- -- 14. BD ( 1) C 5 - C 6 116.4 264.6 115.1 268.6 3.8 62.5 80.4 3.9 16. BD ( 1) C 6 - C 7 118.5 195.8 119.6 200.0 3.8 62.7 11.8 3.7 17. BD ( 2) C 6 - C 7 118.5 195.8 147.7 45.7 90.2 31.9 225.5 89.9 19. BD ( 1) C 7 - C 8 92.6 139.2 94.3 142.3 3.5 89.2 316.4 3.3 22. BD ( 1) C 15 - C 16 24.1 149.7 23.5 146.2 1.6 155.3 335.4 2.4 23. BD ( 1) C 15 - C 20 119.6 246.7 121.5 249.0 2.7 62.9 64.9 3.0 24. BD ( 2) C 15 - C 20 119.6 246.7 66.8 324.0 91.1 112.6 142.7 89.7 25. BD ( 1) C 16 - C 17 65.0 221.7 61.6 219.6 3.9 111.8 43.6 3.6 26. BD ( 2) C 16 - C 17 65.0 221.7 65.7 323.4 89.7 66.3 323.6 90.0 27. BD ( 1) C 16 - H 25 61.5 67.8 60.6 68.4 1.0 -- -- -- 28. BD ( 1) C 17 - C 18 119.4 247.6 116.0 245.8 3.8 57.1 69.5 3.8 30. BD ( 1) C 18 - C 19 156.5 329.5 156.4 320.0 3.8 23.9 159.1 3.9 31. BD ( 2) C 18 - C 19 156.5 329.5 113.5 143.3 89.9 66.9 323.1 90.3 33. BD ( 1) C 19 - C 20 115.1 41.8 118.5 39.8 3.8 68.3 223.8 3.9 36. BD ( 1) O 26 - H 27 116.1 190.4 116.8 183.9 5.9 -- -- -- 53. LP ( 1) O 14 -- -- 54.9 90.1 -- -- -- -- 54. LP ( 2) O 14 -- -- 66.7 340.3 -- -- -- -- 55. LP ( 1) O 26 -- -- 76.3 69.5 -- -- -- -- 56. LP ( 2) O 26 -- -- 26.7 189.5 -- -- -- -- 238. BD*( 2) C 3 - C 8 116.3 264.6 33.1 225.8 89.4 148.7 45.1 91.1 240. BD*( 2) C 4 - C 5 87.9 319.2 147.4 46.2 90.1 32.5 226.0 90.0 245. BD*( 2) C 6 - C 7 118.5 195.8 147.7 45.7 90.2 31.9 225.5 89.9 252. BD*( 2) C 15 - C 20 119.6 246.7 66.8 324.0 91.1 112.6 142.7 89.7 254. BD*( 2) C 16 - C 17 65.0 221.7 65.7 323.4 89.7 66.3 323.6 90.0 259. BD*( 2) C 18 - C 19 156.5 329.5 113.5 143.3 89.9 66.9 323.1 90.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 78. RY*( 2) C 3 3.57 2.21 0.080 1. BD ( 1) C 1 - C 2 /142. RY*( 1) O 14 2.62 2.45 0.072 1. BD ( 1) C 1 - C 2 /153. RY*( 2) C 15 0.79 2.20 0.038 1. BD ( 1) C 1 - C 2 /154. RY*( 3) C 15 1.08 1.86 0.040 1. BD ( 1) C 1 - C 2 /217. RY*( 1) O 26 0.62 2.20 0.033 1. BD ( 1) C 1 - C 2 /218. RY*( 2) O 26 1.19 2.33 0.047 1. BD ( 1) C 1 - C 2 /230. BD*( 1) C 1 - C 15 1.27 1.50 0.039 1. BD ( 1) C 1 - C 2 /234. BD*( 1) C 2 - O 14 0.61 1.72 0.029 1. BD ( 1) C 1 - C 2 /236. BD*( 1) C 3 - C 4 2.41 1.68 0.057 1. BD ( 1) C 1 - C 2 /251. BD*( 1) C 15 - C 20 2.56 1.69 0.059 1. BD ( 1) C 1 - C 2 /252. BD*( 2) C 15 - C 20 1.73 1.01 0.041 1. BD ( 1) C 1 - C 2 /264. BD*( 1) O 26 - H 27 2.35 1.55 0.054 2. BD ( 1) C 1 - C 15 / 69. RY*( 3) C 2 0.76 2.64 0.040 2. BD ( 1) C 1 - C 15 /162. RY*( 1) C 16 2.35 2.30 0.066 2. BD ( 1) C 1 - C 15 /202. RY*( 1) C 20 2.46 2.31 0.068 2. BD ( 1) C 1 - C 15 /217. RY*( 1) O 26 0.50 2.20 0.030 2. BD ( 1) C 1 - C 15 /218. RY*( 2) O 26 0.61 2.33 0.034 2. BD ( 1) C 1 - C 15 /229. BD*( 1) C 1 - C 2 1.06 1.47 0.036 2. BD ( 1) C 1 - C 15 /234. BD*( 1) C 2 - O 14 0.91 1.72 0.036 2. BD ( 1) C 1 - C 15 /235. BD*( 2) C 2 - O 14 3.96 1.06 0.059 2. BD ( 1) C 1 - C 15 /250. BD*( 1) C 15 - C 16 2.77 1.69 0.061 2. BD ( 1) C 1 - C 15 /251. BD*( 1) C 15 - C 20 2.69 1.69 0.060 2. BD ( 1) C 1 - C 15 /253. BD*( 1) C 16 - C 17 2.63 1.70 0.060 2. BD ( 1) C 1 - C 15 /261. BD*( 1) C 19 - C 20 2.49 1.69 0.058 3. BD ( 1) C 1 - O 26 / 67. RY*( 1) C 2 0.71 2.14 0.035 3. BD ( 1) C 1 - O 26 /233. BD*( 1) C 2 - C 3 2.06 1.77 0.055 3. BD ( 1) C 1 - O 26 /251. BD*( 1) C 15 - C 20 0.82 1.91 0.035 3. BD ( 1) C 1 - O 26 /252. BD*( 2) C 15 - C 20 1.64 1.23 0.044 4. BD ( 1) C 1 - H 28 / 68. RY*( 2) C 2 0.79 2.10 0.037 4. BD ( 1) C 1 - H 28 / 71. RY*( 5) C 2 0.61 2.56 0.036 4. BD ( 1) C 1 - H 28 /153. RY*( 2) C 15 1.03 2.07 0.041 4. BD ( 1) C 1 - H 28 /217. RY*( 1) O 26 1.42 2.06 0.049 4. BD ( 1) C 1 - H 28 /234. BD*( 1) C 2 - O 14 3.09 1.58 0.063 4. BD ( 1) C 1 - H 28 /235. BD*( 2) C 2 - O 14 3.01 0.92 0.048 4. BD ( 1) C 1 - H 28 /250. BD*( 1) C 15 - C 16 5.14 1.55 0.080 5. BD ( 1) C 2 - C 3 / 57. RY*( 1) C 1 2.63 2.19 0.068 5. BD ( 1) C 2 - C 3 / 87. RY*( 1) C 4 2.75 2.32 0.072 5. BD ( 1) C 2 - C 3 /127. RY*( 1) C 8 1.92 2.38 0.061 5. BD ( 1) C 2 - C 3 /142. RY*( 1) O 14 1.49 2.48 0.055 5. BD ( 1) C 2 - C 3 /231. BD*( 1) C 1 - O 26 1.16 1.43 0.036 5. BD ( 1) C 2 - C 3 /234. BD*( 1) C 2 - O 14 0.75 1.75 0.032 5. BD ( 1) C 2 - C 3 /236. BD*( 1) C 3 - C 4 2.60 1.72 0.060 5. BD ( 1) C 2 - C 3 /237. BD*( 1) C 3 - C 8 2.90 1.72 0.063 5. BD ( 1) C 2 - C 3 /239. BD*( 1) C 4 - C 5 2.61 1.74 0.060 5. BD ( 1) C 2 - C 3 /247. BD*( 1) C 7 - C 8 2.31 1.73 0.056 6. BD ( 1) C 2 - O 14 / 57. RY*( 1) C 1 0.53 2.68 0.034 6. BD ( 1) C 2 - O 14 / 67. RY*( 1) C 2 1.62 2.43 0.056 6. BD ( 1) C 2 - O 14 / 78. RY*( 2) C 3 0.95 2.74 0.046 6. BD ( 1) C 2 - O 14 /229. BD*( 1) C 1 - C 2 0.75 1.98 0.035 6. BD ( 1) C 2 - O 14 /233. BD*( 1) C 2 - C 3 1.13 2.07 0.044 6. BD ( 1) C 2 - O 14 /237. BD*( 1) C 3 - C 8 1.53 2.21 0.052 7. BD ( 2) C 2 - O 14 / 79. RY*( 3) C 3 0.79 1.49 0.031 7. BD ( 2) C 2 - O 14 /230. BD*( 1) C 1 - C 15 1.72 1.17 0.040 7. BD ( 2) C 2 - O 14 /232. BD*( 1) C 1 - H 28 1.17 1.19 0.033 7. BD ( 2) C 2 - O 14 /238. BD*( 2) C 3 - C 8 5.28 0.67 0.058 8. BD ( 1) C 3 - C 4 / 67. RY*( 1) C 2 2.36 1.98 0.061 8. BD ( 1) C 3 - C 4 / 97. RY*( 1) C 5 1.26 2.38 0.049 8. BD ( 1) C 3 - C 4 / 98. RY*( 2) C 5 2.26 1.80 0.057 8. BD ( 1) C 3 - C 4 /127. RY*( 1) C 8 0.67 2.42 0.036 8. BD ( 1) C 3 - C 4 /128. RY*( 2) C 8 1.28 1.92 0.044 8. BD ( 1) C 3 - C 4 /229. BD*( 1) C 1 - C 2 2.22 1.54 0.053 8. BD ( 1) C 3 - C 4 /233. BD*( 1) C 2 - C 3 2.53 1.62 0.058 8. BD ( 1) C 3 - C 4 /237. BD*( 1) C 3 - C 8 5.20 1.76 0.085 8. BD ( 1) C 3 - C 4 /239. BD*( 1) C 4 - C 5 3.04 1.78 0.066 8. BD ( 1) C 3 - C 4 /241. BD*( 1) C 4 - H 13 1.47 1.68 0.045 8. BD ( 1) C 3 - C 4 /243. BD*( 1) C 5 - H 12 2.76 1.66 0.061 8. BD ( 1) C 3 - C 4 /249. BD*( 1) C 8 - H 9 2.84 1.66 0.062 9. BD ( 1) C 3 - C 8 / 68. RY*( 2) C 2 1.28 2.32 0.049 9. BD ( 1) C 3 - C 8 / 87. RY*( 1) C 4 1.32 2.37 0.050 9. BD ( 1) C 3 - C 8 /117. RY*( 1) C 7 1.50 2.39 0.054 9. BD ( 1) C 3 - C 8 /118. RY*( 2) C 7 2.10 1.81 0.055 9. BD ( 1) C 3 - C 8 /233. BD*( 1) C 2 - C 3 2.44 1.64 0.057 9. BD ( 1) C 3 - C 8 /234. BD*( 1) C 2 - O 14 1.75 1.80 0.050 9. BD ( 1) C 3 - C 8 /236. BD*( 1) C 3 - C 4 5.13 1.77 0.085 9. BD ( 1) C 3 - C 8 /241. BD*( 1) C 4 - H 13 2.25 1.69 0.055 9. BD ( 1) C 3 - C 8 /247. BD*( 1) C 7 - C 8 3.45 1.78 0.070 9. BD ( 1) C 3 - C 8 /248. BD*( 1) C 7 - H 10 2.56 1.67 0.059 9. BD ( 1) C 3 - C 8 /249. BD*( 1) C 8 - H 9 1.65 1.67 0.047 10. BD ( 2) C 3 - C 8 / 89. RY*( 3) C 4 1.83 2.13 0.061 10. BD ( 2) C 3 - C 8 /119. RY*( 3) C 7 0.87 2.50 0.046 10. BD ( 2) C 3 - C 8 /120. RY*( 4) C 7 1.38 1.26 0.041 10. BD ( 2) C 3 - C 8 /130. RY*( 4) C 8 0.57 1.50 0.029 10. BD ( 2) C 3 - C 8 /235. BD*( 2) C 2 - O 14 23.69 0.53 0.107 10. BD ( 2) C 3 - C 8 /240. BD*( 2) C 4 - C 5 40.57 0.50 0.129 10. BD ( 2) C 3 - C 8 /245. BD*( 2) C 6 - C 7 36.06 0.49 0.119 11. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 3 2.08 2.53 0.065 11. BD ( 1) C 4 - C 5 / 78. RY*( 2) C 3 1.31 2.30 0.049 11. BD ( 1) C 4 - C 5 /107. RY*( 1) C 6 1.28 2.39 0.049 11. BD ( 1) C 4 - C 5 /108. RY*( 2) C 6 1.98 1.80 0.054 11. BD ( 1) C 4 - C 5 /233. BD*( 1) C 2 - C 3 3.51 1.64 0.068 11. BD ( 1) C 4 - C 5 /236. BD*( 1) C 3 - C 4 3.66 1.77 0.072 11. BD ( 1) C 4 - C 5 /241. BD*( 1) C 4 - H 13 1.67 1.69 0.047 11. BD ( 1) C 4 - C 5 /242. BD*( 1) C 5 - C 6 3.21 1.77 0.067 11. BD ( 1) C 4 - C 5 /243. BD*( 1) C 5 - H 12 1.54 1.67 0.045 11. BD ( 1) C 4 - C 5 /246. BD*( 1) C 6 - H 11 2.71 1.67 0.060 12. BD ( 2) C 4 - C 5 / 79. RY*( 3) C 3 1.14 1.29 0.038 12. BD ( 2) C 4 - C 5 / 89. RY*( 3) C 4 0.54 2.12 0.033 12. BD ( 2) C 4 - C 5 /110. RY*( 4) C 6 2.61 1.22 0.055 12. BD ( 2) C 4 - C 5 /238. BD*( 2) C 3 - C 8 39.16 0.47 0.122 12. BD ( 2) C 4 - C 5 /245. BD*( 2) C 6 - C 7 46.68 0.48 0.135 13. BD ( 1) C 4 - H 13 / 77. RY*( 1) C 3 2.14 2.31 0.063 13. BD ( 1) C 4 - H 13 / 97. RY*( 1) C 5 1.69 2.17 0.054 13. BD ( 1) C 4 - H 13 /236. BD*( 1) C 3 - C 4 1.56 1.55 0.044 13. BD ( 1) C 4 - H 13 /237. BD*( 1) C 3 - C 8 5.45 1.55 0.082 13. BD ( 1) C 4 - H 13 /239. BD*( 1) C 4 - C 5 1.44 1.57 0.042 13. BD ( 1) C 4 - H 13 /242. BD*( 1) C 5 - C 6 4.47 1.55 0.074 14. BD ( 1) C 5 - C 6 / 87. RY*( 1) C 4 0.54 2.37 0.032 14. BD ( 1) C 5 - C 6 / 88. RY*( 2) C 4 3.05 1.92 0.068 14. BD ( 1) C 5 - C 6 /117. RY*( 1) C 7 1.27 2.39 0.049 14. BD ( 1) C 5 - C 6 /118. RY*( 2) C 7 2.12 1.81 0.056 14. BD ( 1) C 5 - C 6 /239. BD*( 1) C 4 - C 5 3.24 1.79 0.068 14. BD ( 1) C 5 - C 6 /241. BD*( 1) C 4 - H 13 2.71 1.69 0.060 14. BD ( 1) C 5 - C 6 /243. BD*( 1) C 5 - H 12 1.48 1.67 0.044 14. BD ( 1) C 5 - C 6 /244. BD*( 1) C 6 - C 7 3.11 1.77 0.066 14. BD ( 1) C 5 - C 6 /246. BD*( 1) C 6 - H 11 1.45 1.67 0.044 14. BD ( 1) C 5 - C 6 /248. BD*( 1) C 7 - H 10 2.83 1.67 0.061 15. BD ( 1) C 5 - H 12 / 87. RY*( 1) C 4 1.31 2.16 0.047 15. BD ( 1) C 5 - H 12 / 88. RY*( 2) C 4 0.51 1.70 0.026 15. BD ( 1) C 5 - H 12 /107. RY*( 1) C 6 1.68 2.17 0.054 15. BD ( 1) C 5 - H 12 /236. BD*( 1) C 3 - C 4 4.54 1.55 0.075 15. BD ( 1) C 5 - H 12 /239. BD*( 1) C 4 - C 5 1.35 1.57 0.041 15. BD ( 1) C 5 - H 12 /242. BD*( 1) C 5 - C 6 1.18 1.56 0.038 15. BD ( 1) C 5 - H 12 /244. BD*( 1) C 6 - C 7 4.31 1.56 0.073 16. BD ( 1) C 6 - C 7 / 97. RY*( 1) C 5 1.45 2.40 0.053 16. BD ( 1) C 6 - C 7 / 98. RY*( 2) C 5 1.88 1.81 0.052 16. BD ( 1) C 6 - C 7 /127. RY*( 1) C 8 1.70 2.43 0.058 16. BD ( 1) C 6 - C 7 /128. RY*( 2) C 8 1.61 1.93 0.050 16. BD ( 1) C 6 - C 7 /242. BD*( 1) C 5 - C 6 3.10 1.77 0.066 16. BD ( 1) C 6 - C 7 /243. BD*( 1) C 5 - H 12 2.75 1.67 0.061 16. BD ( 1) C 6 - C 7 /246. BD*( 1) C 6 - H 11 1.45 1.67 0.044 16. BD ( 1) C 6 - C 7 /247. BD*( 1) C 7 - C 8 3.30 1.78 0.069 16. BD ( 1) C 6 - C 7 /248. BD*( 1) C 7 - H 10 1.53 1.67 0.045 16. BD ( 1) C 6 - C 7 /249. BD*( 1) C 8 - H 9 2.78 1.67 0.061 17. BD ( 2) C 6 - C 7 / 99. RY*( 3) C 5 0.85 2.50 0.045 17. BD ( 2) C 6 - C 7 /100. RY*( 4) C 5 1.39 1.26 0.041 17. BD ( 2) C 6 - C 7 /130. RY*( 4) C 8 2.76 1.49 0.063 17. BD ( 2) C 6 - C 7 /238. BD*( 2) C 3 - C 8 48.40 0.48 0.137 17. BD ( 2) C 6 - C 7 /240. BD*( 2) C 4 - C 5 34.78 0.50 0.119 18. BD ( 1) C 6 - H 11 / 97. RY*( 1) C 5 1.71 2.18 0.055 18. BD ( 1) C 6 - H 11 /117. RY*( 1) C 7 1.69 2.18 0.054 18. BD ( 1) C 6 - H 11 /239. BD*( 1) C 4 - C 5 4.29 1.58 0.074 18. BD ( 1) C 6 - H 11 /242. BD*( 1) C 5 - C 6 1.18 1.56 0.038 18. BD ( 1) C 6 - H 11 /244. BD*( 1) C 6 - C 7 1.20 1.56 0.039 18. BD ( 1) C 6 - H 11 /247. BD*( 1) C 7 - C 8 4.45 1.57 0.075 19. BD ( 1) C 7 - C 8 / 77. RY*( 1) C 3 1.85 2.54 0.061 19. BD ( 1) C 7 - C 8 / 78. RY*( 2) C 3 1.73 2.30 0.057 19. BD ( 1) C 7 - C 8 /107. RY*( 1) C 6 1.23 2.39 0.049 19. BD ( 1) C 7 - C 8 /108. RY*( 2) C 6 2.04 1.80 0.054 19. BD ( 1) C 7 - C 8 /233. BD*( 1) C 2 - C 3 4.14 1.64 0.074 19. BD ( 1) C 7 - C 8 /237. BD*( 1) C 3 - C 8 4.11 1.77 0.076 19. BD ( 1) C 7 - C 8 /244. BD*( 1) C 6 - C 7 3.24 1.78 0.068 19. BD ( 1) C 7 - C 8 /246. BD*( 1) C 6 - H 11 2.66 1.67 0.060 19. BD ( 1) C 7 - C 8 /248. BD*( 1) C 7 - H 10 1.49 1.67 0.045 19. BD ( 1) C 7 - C 8 /249. BD*( 1) C 8 - H 9 1.74 1.68 0.048 20. BD ( 1) C 7 - H 10 /107. RY*( 1) C 6 1.71 2.17 0.055 20. BD ( 1) C 7 - H 10 /127. RY*( 1) C 8 1.65 2.22 0.054 20. BD ( 1) C 7 - H 10 /237. BD*( 1) C 3 - C 8 4.64 1.56 0.076 20. BD ( 1) C 7 - H 10 /242. BD*( 1) C 5 - C 6 4.28 1.56 0.073 20. BD ( 1) C 7 - H 10 /244. BD*( 1) C 6 - C 7 1.23 1.56 0.039 20. BD ( 1) C 7 - H 10 /247. BD*( 1) C 7 - C 8 1.28 1.56 0.040 21. BD ( 1) C 8 - H 9 / 77. RY*( 1) C 3 2.22 2.33 0.064 21. BD ( 1) C 8 - H 9 /117. RY*( 1) C 7 1.97 2.18 0.059 21. BD ( 1) C 8 - H 9 /236. BD*( 1) C 3 - C 4 4.92 1.57 0.078 21. BD ( 1) C 8 - H 9 /237. BD*( 1) C 3 - C 8 1.56 1.57 0.044 21. BD ( 1) C 8 - H 9 /244. BD*( 1) C 6 - C 7 4.30 1.57 0.073 21. BD ( 1) C 8 - H 9 /247. BD*( 1) C 7 - C 8 1.41 1.57 0.042 22. BD ( 1) C 15 - C 16 / 57. RY*( 1) C 1 2.67 2.23 0.069 22. BD ( 1) C 15 - C 16 /172. RY*( 1) C 17 1.40 2.38 0.052 22. BD ( 1) C 15 - C 16 /173. RY*( 2) C 17 2.17 1.80 0.056 22. BD ( 1) C 15 - C 16 /202. RY*( 1) C 20 0.88 2.39 0.041 22. BD ( 1) C 15 - C 16 /203. RY*( 2) C 20 1.03 1.84 0.039 22. BD ( 1) C 15 - C 16 /230. BD*( 1) C 1 - C 15 2.44 1.58 0.055 22. BD ( 1) C 15 - C 16 /232. BD*( 1) C 1 - H 28 0.96 1.61 0.035 22. BD ( 1) C 15 - C 16 /251. BD*( 1) C 15 - C 20 4.95 1.77 0.084 22. BD ( 1) C 15 - C 16 /253. BD*( 1) C 16 - C 17 3.39 1.78 0.070 22. BD ( 1) C 15 - C 16 /255. BD*( 1) C 16 - H 25 1.50 1.68 0.045 22. BD ( 1) C 15 - C 16 /257. BD*( 1) C 17 - H 24 2.62 1.67 0.059 22. BD ( 1) C 15 - C 16 /263. BD*( 1) C 20 - H 21 2.74 1.64 0.060 23. BD ( 1) C 15 - C 20 / 57. RY*( 1) C 1 1.65 2.25 0.054 23. BD ( 1) C 15 - C 20 /162. RY*( 1) C 16 1.22 2.38 0.048 23. BD ( 1) C 15 - C 20 /163. RY*( 2) C 16 0.60 1.91 0.030 23. BD ( 1) C 15 - C 20 /192. RY*( 1) C 19 1.53 2.39 0.054 23. BD ( 1) C 15 - C 20 /193. RY*( 2) C 19 2.05 1.81 0.055 23. BD ( 1) C 15 - C 20 /229. BD*( 1) C 1 - C 2 0.62 1.55 0.028 23. BD ( 1) C 15 - C 20 /230. BD*( 1) C 1 - C 15 2.61 1.59 0.058 23. BD ( 1) C 15 - C 20 /250. BD*( 1) C 15 - C 16 4.95 1.77 0.084 23. BD ( 1) C 15 - C 20 /255. BD*( 1) C 16 - H 25 2.32 1.69 0.056 23. BD ( 1) C 15 - C 20 /261. BD*( 1) C 19 - C 20 3.63 1.78 0.072 23. BD ( 1) C 15 - C 20 /262. BD*( 1) C 19 - H 22 2.51 1.67 0.058 23. BD ( 1) C 15 - C 20 /263. BD*( 1) C 20 - H 21 1.53 1.65 0.045 24. BD ( 2) C 15 - C 20 /164. RY*( 3) C 16 2.10 1.93 0.062 24. BD ( 2) C 15 - C 20 /194. RY*( 3) C 19 1.29 2.37 0.054 24. BD ( 2) C 15 - C 20 /195. RY*( 4) C 19 0.82 1.40 0.033 24. BD ( 2) C 15 - C 20 /205. RY*( 4) C 20 0.55 1.82 0.031 24. BD ( 2) C 15 - C 20 /229. BD*( 1) C 1 - C 2 2.94 0.95 0.050 24. BD ( 2) C 15 - C 20 /231. BD*( 1) C 1 - O 26 6.76 0.88 0.075 24. BD ( 2) C 15 - C 20 /235. BD*( 2) C 2 - O 14 0.89 0.54 0.021 24. BD ( 2) C 15 - C 20 /249. BD*( 1) C 8 - H 9 0.82 1.07 0.029 24. BD ( 2) C 15 - C 20 /254. BD*( 2) C 16 - C 17 38.27 0.51 0.125 24. BD ( 2) C 15 - C 20 /259. BD*( 2) C 18 - C 19 39.61 0.50 0.125 25. BD ( 1) C 16 - C 17 /152. RY*( 1) C 15 1.84 2.43 0.060 25. BD ( 1) C 16 - C 17 /153. RY*( 2) C 15 1.79 2.29 0.057 25. BD ( 1) C 16 - C 17 /182. RY*( 1) C 18 1.25 2.39 0.049 25. BD ( 1) C 16 - C 17 /183. RY*( 2) C 18 2.00 1.80 0.054 25. BD ( 1) C 16 - C 17 /230. BD*( 1) C 1 - C 15 3.79 1.59 0.069 25. BD ( 1) C 16 - C 17 /250. BD*( 1) C 15 - C 16 3.92 1.77 0.074 25. BD ( 1) C 16 - C 17 /255. BD*( 1) C 16 - H 25 1.70 1.69 0.048 25. BD ( 1) C 16 - C 17 /256. BD*( 1) C 17 - C 18 3.19 1.77 0.067 25. BD ( 1) C 16 - C 17 /257. BD*( 1) C 17 - H 24 1.50 1.67 0.045 25. BD ( 1) C 16 - C 17 /260. BD*( 1) C 18 - H 23 2.70 1.67 0.060 26. BD ( 2) C 16 - C 17 /154. RY*( 3) C 15 0.83 1.33 0.032 26. BD ( 2) C 16 - C 17 /155. RY*( 4) C 15 0.58 2.56 0.038 26. BD ( 2) C 16 - C 17 /164. RY*( 3) C 16 0.64 1.91 0.034 26. BD ( 2) C 16 - C 17 /185. RY*( 4) C 18 2.63 1.24 0.056 26. BD ( 2) C 16 - C 17 /252. BD*( 2) C 15 - C 20 43.48 0.48 0.129 26. BD ( 2) C 16 - C 17 /259. BD*( 2) C 18 - C 19 42.94 0.48 0.129 27. BD ( 1) C 16 - H 25 /152. RY*( 1) C 15 2.14 2.21 0.062 27. BD ( 1) C 16 - H 25 /172. RY*( 1) C 17 1.78 2.17 0.056 27. BD ( 1) C 16 - H 25 /250. BD*( 1) C 15 - C 16 1.66 1.55 0.045 27. BD ( 1) C 16 - H 25 /251. BD*( 1) C 15 - C 20 5.38 1.55 0.082 27. BD ( 1) C 16 - H 25 /253. BD*( 1) C 16 - C 17 1.50 1.56 0.043 27. BD ( 1) C 16 - H 25 /256. BD*( 1) C 17 - C 18 4.33 1.55 0.073 28. BD ( 1) C 17 - C 18 /162. RY*( 1) C 16 0.80 2.38 0.039 28. BD ( 1) C 17 - C 18 /163. RY*( 2) C 16 2.69 1.91 0.064 28. BD ( 1) C 17 - C 18 /192. RY*( 1) C 19 1.23 2.38 0.048 28. BD ( 1) C 17 - C 18 /193. RY*( 2) C 19 2.14 1.80 0.056 28. BD ( 1) C 17 - C 18 /253. BD*( 1) C 16 - C 17 3.25 1.78 0.068 28. BD ( 1) C 17 - C 18 /255. BD*( 1) C 16 - H 25 2.73 1.68 0.061 28. BD ( 1) C 17 - C 18 /257. BD*( 1) C 17 - H 24 1.46 1.67 0.044 28. BD ( 1) C 17 - C 18 /258. BD*( 1) C 18 - C 19 3.14 1.77 0.067 28. BD ( 1) C 17 - C 18 /260. BD*( 1) C 18 - H 23 1.48 1.67 0.044 28. BD ( 1) C 17 - C 18 /262. BD*( 1) C 19 - H 22 2.82 1.66 0.061 29. BD ( 1) C 17 - H 24 /162. RY*( 1) C 16 1.38 2.16 0.049 29. BD ( 1) C 17 - H 24 /182. RY*( 1) C 18 1.67 2.17 0.054 29. BD ( 1) C 17 - H 24 /250. BD*( 1) C 15 - C 16 4.56 1.55 0.075 29. BD ( 1) C 17 - H 24 /253. BD*( 1) C 16 - C 17 1.31 1.57 0.040 29. BD ( 1) C 17 - H 24 /256. BD*( 1) C 17 - C 18 1.17 1.56 0.038 29. BD ( 1) C 17 - H 24 /258. BD*( 1) C 18 - C 19 4.36 1.56 0.074 30. BD ( 1) C 18 - C 19 /172. RY*( 1) C 17 1.34 2.39 0.051 30. BD ( 1) C 18 - C 19 /173. RY*( 2) C 17 2.03 1.81 0.054 30. BD ( 1) C 18 - C 19 /202. RY*( 1) C 20 1.18 2.39 0.048 30. BD ( 1) C 18 - C 19 /203. RY*( 2) C 20 2.13 1.85 0.056 30. BD ( 1) C 18 - C 19 /256. BD*( 1) C 17 - C 18 3.12 1.77 0.066 30. BD ( 1) C 18 - C 19 /257. BD*( 1) C 17 - H 24 2.70 1.67 0.060 30. BD ( 1) C 18 - C 19 /260. BD*( 1) C 18 - H 23 1.48 1.67 0.044 30. BD ( 1) C 18 - C 19 /261. BD*( 1) C 19 - C 20 3.34 1.77 0.069 30. BD ( 1) C 18 - C 19 /262. BD*( 1) C 19 - H 22 1.53 1.67 0.045 30. BD ( 1) C 18 - C 19 /263. BD*( 1) C 20 - H 21 2.95 1.65 0.062 31. BD ( 2) C 18 - C 19 /174. RY*( 3) C 17 0.55 2.55 0.037 31. BD ( 2) C 18 - C 19 /175. RY*( 4) C 17 2.20 1.21 0.050 31. BD ( 2) C 18 - C 19 /185. RY*( 4) C 18 0.53 1.25 0.025 31. BD ( 2) C 18 - C 19 /205. RY*( 4) C 20 2.29 1.81 0.063 31. BD ( 2) C 18 - C 19 /252. BD*( 2) C 15 - C 20 43.43 0.48 0.130 31. BD ( 2) C 18 - C 19 /254. BD*( 2) C 16 - C 17 38.98 0.50 0.125 32. BD ( 1) C 18 - H 23 /172. RY*( 1) C 17 1.70 2.18 0.054 32. BD ( 1) C 18 - H 23 /192. RY*( 1) C 19 1.68 2.17 0.054 32. BD ( 1) C 18 - H 23 /253. BD*( 1) C 16 - C 17 4.30 1.57 0.073 32. BD ( 1) C 18 - H 23 /256. BD*( 1) C 17 - C 18 1.21 1.56 0.039 32. BD ( 1) C 18 - H 23 /258. BD*( 1) C 18 - C 19 1.22 1.56 0.039 32. BD ( 1) C 18 - H 23 /261. BD*( 1) C 19 - C 20 4.41 1.56 0.074 33. BD ( 1) C 19 - C 20 /152. RY*( 1) C 15 1.87 2.43 0.060 33. BD ( 1) C 19 - C 20 /153. RY*( 2) C 15 1.86 2.29 0.058 33. BD ( 1) C 19 - C 20 /182. RY*( 1) C 18 1.29 2.39 0.050 33. BD ( 1) C 19 - C 20 /183. RY*( 2) C 18 1.97 1.80 0.053 33. BD ( 1) C 19 - C 20 /230. BD*( 1) C 1 - C 15 4.11 1.59 0.072 33. BD ( 1) C 19 - C 20 /251. BD*( 1) C 15 - C 20 4.20 1.77 0.077 33. BD ( 1) C 19 - C 20 /258. BD*( 1) C 18 - C 19 3.23 1.78 0.068 33. BD ( 1) C 19 - C 20 /260. BD*( 1) C 18 - H 23 2.69 1.67 0.060 33. BD ( 1) C 19 - C 20 /262. BD*( 1) C 19 - H 22 1.49 1.67 0.045 33. BD ( 1) C 19 - C 20 /263. BD*( 1) C 20 - H 21 1.62 1.65 0.046 34. BD ( 1) C 19 - H 22 /182. RY*( 1) C 18 1.71 2.17 0.054 34. BD ( 1) C 19 - H 22 /202. RY*( 1) C 20 1.53 2.18 0.052 34. BD ( 1) C 19 - H 22 /251. BD*( 1) C 15 - C 20 4.58 1.56 0.076 34. BD ( 1) C 19 - H 22 /256. BD*( 1) C 17 - C 18 4.28 1.56 0.073 34. BD ( 1) C 19 - H 22 /258. BD*( 1) C 18 - C 19 1.25 1.56 0.040 34. BD ( 1) C 19 - H 22 /261. BD*( 1) C 19 - C 20 1.24 1.56 0.039 35. BD ( 1) C 20 - H 21 /152. RY*( 1) C 15 2.16 2.22 0.062 35. BD ( 1) C 20 - H 21 /192. RY*( 1) C 19 1.82 2.18 0.056 35. BD ( 1) C 20 - H 21 /250. BD*( 1) C 15 - C 16 5.12 1.56 0.080 35. BD ( 1) C 20 - H 21 /251. BD*( 1) C 15 - C 20 1.52 1.57 0.044 35. BD ( 1) C 20 - H 21 /258. BD*( 1) C 18 - C 19 4.09 1.57 0.072 35. BD ( 1) C 20 - H 21 /261. BD*( 1) C 19 - C 20 1.32 1.57 0.041 36. BD ( 1) O 26 - H 27 / 57. RY*( 1) C 1 0.66 2.24 0.034 36. BD ( 1) O 26 - H 27 / 60. RY*( 4) C 1 0.53 2.92 0.035 36. BD ( 1) O 26 - H 27 / 68. RY*( 2) C 2 0.55 2.32 0.032 36. BD ( 1) O 26 - H 27 /229. BD*( 1) C 1 - C 2 4.05 1.54 0.071 37. CR ( 1) C 1 / 68. RY*( 2) C 2 1.19 12.57 0.109 37. CR ( 1) C 1 /152. RY*( 1) C 15 0.96 12.67 0.098 37. CR ( 1) C 1 /230. BD*( 1) C 1 - C 15 0.57 11.83 0.074 37. CR ( 1) C 1 /231. BD*( 1) C 1 - O 26 1.25 11.73 0.109 37. CR ( 1) C 1 /233. BD*( 1) C 2 - C 3 0.59 11.88 0.076 37. CR ( 1) C 1 /250. BD*( 1) C 15 - C 16 0.70 12.01 0.082 37. CR ( 1) C 1 /251. BD*( 1) C 15 - C 20 0.75 12.02 0.085 38. CR ( 1) C 2 / 77. RY*( 1) C 3 0.94 12.81 0.098 38. CR ( 1) C 2 /236. BD*( 1) C 3 - C 4 0.59 12.04 0.076 38. CR ( 1) C 2 /237. BD*( 1) C 3 - C 8 0.92 12.05 0.094 39. CR ( 1) C 3 / 68. RY*( 2) C 2 1.39 12.49 0.118 39. CR ( 1) C 3 / 88. RY*( 2) C 4 1.90 12.08 0.136 39. CR ( 1) C 3 /128. RY*( 2) C 8 1.48 12.10 0.120 39. CR ( 1) C 3 /229. BD*( 1) C 1 - C 2 0.62 11.71 0.077 39. CR ( 1) C 3 /234. BD*( 1) C 2 - O 14 0.53 11.97 0.071 39. CR ( 1) C 3 /239. BD*( 1) C 4 - C 5 0.75 11.96 0.085 39. CR ( 1) C 3 /241. BD*( 1) C 4 - H 13 0.65 11.85 0.078 39. CR ( 1) C 3 /247. BD*( 1) C 7 - C 8 0.72 11.94 0.083 39. CR ( 1) C 3 /249. BD*( 1) C 8 - H 9 0.80 11.84 0.087 40. CR ( 1) C 4 / 78. RY*( 2) C 3 1.40 12.46 0.118 40. CR ( 1) C 4 / 98. RY*( 2) C 5 1.86 11.98 0.133 40. CR ( 1) C 4 /141. RY*( 1) H 13 0.63 11.83 0.077 40. CR ( 1) C 4 /233. BD*( 1) C 2 - C 3 0.89 11.80 0.093 40. CR ( 1) C 4 /237. BD*( 1) C 3 - C 8 1.13 11.94 0.104 40. CR ( 1) C 4 /242. BD*( 1) C 5 - C 6 0.85 11.94 0.090 40. CR ( 1) C 4 /243. BD*( 1) C 5 - H 12 0.74 11.84 0.084 41. CR ( 1) C 5 / 87. RY*( 1) C 4 0.82 12.54 0.091 41. CR ( 1) C 5 / 88. RY*( 2) C 4 1.10 12.08 0.103 41. CR ( 1) C 5 / 91. RY*( 5) C 4 0.60 12.49 0.077 41. CR ( 1) C 5 /108. RY*( 2) C 6 1.87 11.96 0.134 41. CR ( 1) C 5 /140. RY*( 1) H 12 0.51 11.80 0.069 41. CR ( 1) C 5 /236. BD*( 1) C 3 - C 4 0.89 11.93 0.093 41. CR ( 1) C 5 /241. BD*( 1) C 4 - H 13 0.78 11.85 0.086 41. CR ( 1) C 5 /244. BD*( 1) C 6 - C 7 0.80 11.94 0.088 41. CR ( 1) C 5 /246. BD*( 1) C 6 - H 11 0.76 11.83 0.085 42. CR ( 1) C 6 / 98. RY*( 2) C 5 1.82 11.99 0.132 42. CR ( 1) C 6 /118. RY*( 2) C 7 1.73 11.98 0.129 42. CR ( 1) C 6 /139. RY*( 1) H 11 0.52 11.80 0.070 42. CR ( 1) C 6 /239. BD*( 1) C 4 - C 5 0.81 11.96 0.088 42. CR ( 1) C 6 /243. BD*( 1) C 5 - H 12 0.74 11.85 0.084 42. CR ( 1) C 6 /247. BD*( 1) C 7 - C 8 0.84 11.95 0.090 42. CR ( 1) C 6 /248. BD*( 1) C 7 - H 10 0.76 11.84 0.085 43. CR ( 1) C 7 /108. RY*( 2) C 6 1.86 11.97 0.133 43. CR ( 1) C 7 /128. RY*( 2) C 8 1.72 12.10 0.129 43. CR ( 1) C 7 /131. RY*( 5) C 8 0.55 12.54 0.074 43. CR ( 1) C 7 /138. RY*( 1) H 10 0.50 11.79 0.069 43. CR ( 1) C 7 /237. BD*( 1) C 3 - C 8 0.95 11.94 0.095 43. CR ( 1) C 7 /242. BD*( 1) C 5 - C 6 0.81 11.94 0.088 43. CR ( 1) C 7 /246. BD*( 1) C 6 - H 11 0.75 11.84 0.084 43. CR ( 1) C 7 /249. BD*( 1) C 8 - H 9 0.78 11.84 0.086 44. CR ( 1) C 8 / 77. RY*( 1) C 3 0.52 12.71 0.073 44. CR ( 1) C 8 / 78. RY*( 2) C 3 1.68 12.47 0.129 44. CR ( 1) C 8 /118. RY*( 2) C 7 1.97 11.98 0.137 44. CR ( 1) C 8 /137. RY*( 1) H 9 0.61 11.99 0.076 44. CR ( 1) C 8 /233. BD*( 1) C 2 - C 3 1.10 11.81 0.103 44. CR ( 1) C 8 /236. BD*( 1) C 3 - C 4 0.99 11.94 0.098 44. CR ( 1) C 8 /244. BD*( 1) C 6 - C 7 0.83 11.95 0.089 44. CR ( 1) C 8 /248. BD*( 1) C 7 - H 10 0.72 11.84 0.083 45. CR ( 1) O 14 / 67. RY*( 1) C 2 6.35 21.35 0.330 45. CR ( 1) O 14 /229. BD*( 1) C 1 - C 2 0.60 20.90 0.102 45. CR ( 1) O 14 /233. BD*( 1) C 2 - C 3 0.70 20.99 0.109 46. CR ( 1) C 15 /163. RY*( 2) C 16 1.87 12.08 0.134 46. CR ( 1) C 15 /203. RY*( 2) C 20 1.75 12.02 0.130 46. CR ( 1) C 15 /253. BD*( 1) C 16 - C 17 0.74 11.95 0.084 46. CR ( 1) C 15 /255. BD*( 1) C 16 - H 25 0.67 11.86 0.080 46. CR ( 1) C 15 /261. BD*( 1) C 19 - C 20 0.77 11.94 0.086 46. CR ( 1) C 15 /263. BD*( 1) C 20 - H 21 0.76 11.82 0.085 47. CR ( 1) C 16 /152. RY*( 1) C 15 0.56 12.59 0.075 47. CR ( 1) C 16 /153. RY*( 2) C 15 1.92 12.45 0.138 47. CR ( 1) C 16 /173. RY*( 2) C 17 1.93 11.97 0.136 47. CR ( 1) C 16 /216. RY*( 1) H 25 0.62 11.86 0.077 47. CR ( 1) C 16 /230. BD*( 1) C 1 - C 15 0.96 11.75 0.096 47. CR ( 1) C 16 /250. BD*( 1) C 15 - C 16 0.56 11.93 0.073 47. CR ( 1) C 16 /251. BD*( 1) C 15 - C 20 1.10 11.93 0.103 47. CR ( 1) C 16 /256. BD*( 1) C 17 - C 18 0.84 11.93 0.090 47. CR ( 1) C 16 /257. BD*( 1) C 17 - H 24 0.73 11.83 0.083 48. CR ( 1) C 17 /162. RY*( 1) C 16 0.57 12.54 0.076 48. CR ( 1) C 17 /163. RY*( 2) C 16 1.18 12.07 0.107 48. CR ( 1) C 17 /166. RY*( 5) C 16 0.68 12.44 0.082 48. CR ( 1) C 17 /183. RY*( 2) C 18 1.84 11.97 0.133 48. CR ( 1) C 17 /215. RY*( 1) H 24 0.51 11.80 0.069 48. CR ( 1) C 17 /250. BD*( 1) C 15 - C 16 0.90 11.94 0.093 48. CR ( 1) C 17 /255. BD*( 1) C 16 - H 25 0.78 11.85 0.086 48. CR ( 1) C 17 /258. BD*( 1) C 18 - C 19 0.81 11.94 0.088 48. CR ( 1) C 17 /260. BD*( 1) C 18 - H 23 0.75 11.84 0.085 49. CR ( 1) C 18 /173. RY*( 2) C 17 1.78 11.98 0.130 49. CR ( 1) C 18 /193. RY*( 2) C 19 1.75 11.97 0.129 49. CR ( 1) C 18 /214. RY*( 1) H 23 0.51 11.80 0.069 49. CR ( 1) C 18 /253. BD*( 1) C 16 - C 17 0.82 11.96 0.089 49. CR ( 1) C 18 /257. BD*( 1) C 17 - H 24 0.74 11.84 0.084 49. CR ( 1) C 18 /261. BD*( 1) C 19 - C 20 0.83 11.94 0.089 49. CR ( 1) C 18 /262. BD*( 1) C 19 - H 22 0.77 11.84 0.085 50. CR ( 1) C 19 /183. RY*( 2) C 18 1.87 11.97 0.134 50. CR ( 1) C 19 /203. RY*( 2) C 20 1.58 12.02 0.123 50. CR ( 1) C 19 /206. RY*( 5) C 20 0.52 12.52 0.072 50. CR ( 1) C 19 /213. RY*( 1) H 22 0.51 11.79 0.069 50. CR ( 1) C 19 /251. BD*( 1) C 15 - C 20 0.93 11.94 0.095 50. CR ( 1) C 19 /256. BD*( 1) C 17 - C 18 0.81 11.94 0.088 50. CR ( 1) C 19 /260. BD*( 1) C 18 - H 23 0.75 11.84 0.084 50. CR ( 1) C 19 /263. BD*( 1) C 20 - H 21 0.82 11.82 0.088 51. CR ( 1) C 20 /152. RY*( 1) C 15 0.61 12.60 0.079 51. CR ( 1) C 20 /153. RY*( 2) C 15 1.70 12.46 0.130 51. CR ( 1) C 20 /193. RY*( 2) C 19 1.94 11.97 0.136 51. CR ( 1) C 20 /230. BD*( 1) C 1 - C 15 1.12 11.76 0.103 51. CR ( 1) C 20 /250. BD*( 1) C 15 - C 16 1.05 11.94 0.101 51. CR ( 1) C 20 /251. BD*( 1) C 15 - C 20 0.58 11.94 0.075 51. CR ( 1) C 20 /258. BD*( 1) C 18 - C 19 0.80 11.94 0.088 51. CR ( 1) C 20 /262. BD*( 1) C 19 - H 22 0.73 11.83 0.083 52. CR ( 1) O 26 / 57. RY*( 1) C 1 0.96 21.69 0.129 52. CR ( 1) O 26 / 58. RY*( 2) C 1 0.50 21.88 0.094 53. LP ( 1) O 14 / 67. RY*( 1) C 2 18.84 2.00 0.173 53. LP ( 1) O 14 /229. BD*( 1) C 1 - C 2 1.80 1.55 0.048 53. LP ( 1) O 14 /233. BD*( 1) C 2 - C 3 2.85 1.64 0.061 54. LP ( 2) O 14 / 69. RY*( 3) C 2 2.09 2.23 0.062 54. LP ( 2) O 14 / 70. RY*( 4) C 2 2.75 2.58 0.077 54. LP ( 2) O 14 /229. BD*( 1) C 1 - C 2 26.50 1.06 0.151 54. LP ( 2) O 14 /233. BD*( 1) C 2 - C 3 22.94 1.15 0.146 54. LP ( 2) O 14 /241. BD*( 1) C 4 - H 13 0.50 1.20 0.022 55. LP ( 1) O 26 / 57. RY*( 1) C 1 1.42 2.16 0.049 55. LP ( 1) O 26 / 59. RY*( 3) C 1 1.01 2.52 0.045 55. LP ( 1) O 26 /229. BD*( 1) C 1 - C 2 1.59 1.47 0.044 55. LP ( 1) O 26 /230. BD*( 1) C 1 - C 15 2.54 1.51 0.055 55. LP ( 1) O 26 /232. BD*( 1) C 1 - H 28 0.99 1.54 0.035 56. LP ( 2) O 26 / 58. RY*( 2) C 1 1.19 2.00 0.044 56. LP ( 2) O 26 / 59. RY*( 3) C 1 0.78 2.16 0.037 56. LP ( 2) O 26 /229. BD*( 1) C 1 - C 2 0.51 1.11 0.022 56. LP ( 2) O 26 /230. BD*( 1) C 1 - C 15 5.91 1.15 0.074 56. LP ( 2) O 26 /232. BD*( 1) C 1 - H 28 9.54 1.18 0.095 56. LP ( 2) O 26 /252. BD*( 2) C 15 - C 20 0.86 0.66 0.023 238. BD*( 2) C 3 - C 8 / 79. RY*( 3) C 3 1.48 0.82 0.072 238. BD*( 2) C 3 - C 8 / 80. RY*( 4) C 3 0.67 2.04 0.077 238. BD*( 2) C 3 - C 8 / 89. RY*( 3) C 4 0.56 1.65 0.063 238. BD*( 2) C 3 - C 8 /129. RY*( 3) C 8 1.61 1.77 0.111 238. BD*( 2) C 3 - C 8 /130. RY*( 4) C 8 1.38 1.01 0.078 238. BD*( 2) C 3 - C 8 /235. BD*( 2) C 2 - O 14 54.22 0.05 0.098 238. BD*( 2) C 3 - C 8 /240. BD*( 2) C 4 - C 5 332.47 0.02 0.124 240. BD*( 2) C 4 - C 5 / 90. RY*( 4) C 4 3.13 1.13 0.140 240. BD*( 2) C 4 - C 5 /100. RY*( 4) C 5 3.85 0.76 0.127 240. BD*( 2) C 4 - C 5 /110. RY*( 4) C 6 0.57 0.72 0.048 245. BD*( 2) C 6 - C 7 /109. RY*( 3) C 6 0.65 2.03 0.081 245. BD*( 2) C 6 - C 7 /110. RY*( 4) C 6 3.20 0.74 0.108 245. BD*( 2) C 6 - C 7 /120. RY*( 4) C 7 4.18 0.77 0.127 245. BD*( 2) C 6 - C 7 /130. RY*( 4) C 8 0.73 1.01 0.060 245. BD*( 2) C 6 - C 7 /240. BD*( 2) C 4 - C 5 448.89 0.01 0.121 252. BD*( 2) C 15 - C 20 /154. RY*( 3) C 15 1.49 0.85 0.075 252. BD*( 2) C 15 - C 20 /155. RY*( 4) C 15 0.57 2.08 0.073 252. BD*( 2) C 15 - C 20 /164. RY*( 3) C 16 0.68 1.44 0.066 252. BD*( 2) C 15 - C 20 /204. RY*( 3) C 20 2.41 1.48 0.126 252. BD*( 2) C 15 - C 20 /229. BD*( 1) C 1 - C 2 1.11 0.46 0.044 252. BD*( 2) C 15 - C 20 /231. BD*( 1) C 1 - O 26 3.04 0.39 0.071 252. BD*( 2) C 15 - C 20 /235. BD*( 2) C 2 - O 14 4.67 0.05 0.029 252. BD*( 2) C 15 - C 20 /254. BD*( 2) C 16 - C 17 404.78 0.02 0.125 254. BD*( 2) C 16 - C 17 /165. RY*( 4) C 16 2.45 1.36 0.133 254. BD*( 2) C 16 - C 17 /175. RY*( 4) C 17 3.55 0.71 0.116 254. BD*( 2) C 16 - C 17 /185. RY*( 4) C 18 0.67 0.75 0.052 254. BD*( 2) C 16 - C 17 /235. BD*( 2) C 2 - O 14 1.08 0.04 0.012 259. BD*( 2) C 18 - C 19 /175. RY*( 4) C 17 0.58 0.72 0.046 259. BD*( 2) C 18 - C 19 /184. RY*( 3) C 18 0.75 2.01 0.087 259. BD*( 2) C 18 - C 19 /185. RY*( 4) C 18 2.76 0.76 0.102 259. BD*( 2) C 18 - C 19 /195. RY*( 4) C 19 3.95 0.90 0.133 259. BD*( 2) C 18 - C 19 /205. RY*( 4) C 20 0.65 1.32 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H12O2) 1. BD ( 1) C 1 - C 2 1.97665 -0.83564 78(v),142(v),251(v),236(v) 264(v),252(v),230(g),218(v) 154(v),153(v),217(v),234(g) 2. BD ( 1) C 1 - C 15 1.97126 -0.83834 235(v),250(g),251(g),253(v) 261(v),202(v),162(v),229(g) 234(v),69(v),218(v),217(v) 3. BD ( 1) C 1 - O 26 1.99124 -1.06003 233(v),252(v),251(v),67(v) 4. BD ( 1) C 1 - H 28 1.97911 -0.70209 250(v),235(v),234(v),217(v) 153(v),68(v),71(v) 5. BD ( 1) C 2 - C 3 1.98090 -0.87021 237(g),87(v),57(v),239(v) 236(g),247(v),127(v),142(v) 231(v),234(g) 6. BD ( 1) C 2 - O 14 1.99544 -1.35726 67(g),237(v),233(g),78(v) 229(g),57(v) 7. BD ( 2) C 2 - O 14 1.98057 -0.49836 238(v),230(v),232(v),79(v) 8. BD ( 1) C 3 - C 4 1.97513 -0.90857 237(g),239(g),249(v),243(v) 233(g),67(v),98(v),229(v) 241(g),128(v),97(v),127(v) 9. BD ( 1) C 3 - C 8 1.97677 -0.92062 236(g),247(g),248(v),233(g) 241(v),118(v),234(v),249(g) 117(v),87(v),68(v) 10. BD ( 2) C 3 - C 8 1.65980 -0.31150 240(v),245(v),235(v),89(v) 120(v),119(v),130(g) 11. BD ( 1) C 4 - C 5 1.98146 -0.92133 236(g),233(v),242(g),246(v) 77(v),108(v),241(g),243(g) 78(v),107(v) 12. BD ( 2) C 4 - C 5 1.64605 -0.30256 245(v),238(v),110(v),79(v) 89(g) 13. BD ( 1) C 4 - H 13 1.98234 -0.69754 237(v),242(v),77(v),97(v) 236(g),239(g) 14. BD ( 1) C 5 - C 6 1.98211 -0.91909 239(g),244(g),88(v),248(v) 241(v),118(v),243(g),246(g) 117(v),87(v) 15. BD ( 1) C 5 - H 12 1.98446 -0.70329 236(v),244(v),107(v),239(g) 87(v),242(g),88(v) 16. BD ( 1) C 6 - C 7 1.98200 -0.92178 247(g),242(g),249(v),243(v) 98(v),127(v),128(v),248(g) 97(v),246(g) 17. BD ( 2) C 6 - C 7 1.65241 -0.30773 238(v),240(v),130(v),100(v) 99(v) 18. BD ( 1) C 6 - H 11 1.98473 -0.71011 247(v),239(v),97(v),117(v) 244(g),242(g) 19. BD ( 1) C 7 - C 8 1.98087 -0.92290 233(v),237(g),244(g),246(v) 108(v),77(v),249(g),78(v) 248(g),107(v) 20. BD ( 1) C 7 - H 10 1.98451 -0.70640 237(v),242(v),107(v),127(v) 247(g),244(g) 21. BD ( 1) C 8 - H 9 1.98248 -0.71656 236(v),244(v),77(v),117(v) 237(g),247(g) 22. BD ( 1) C 15 - C 16 1.97458 -0.91275 251(g),253(g),263(v),57(v) 257(v),230(g),173(v),255(g) 172(v),203(v),232(v),202(v) 23. BD ( 1) C 15 - C 20 1.97659 -0.92495 250(g),261(g),230(g),262(v) 255(v),193(v),57(v),263(g) 192(v),162(v),229(v),163(v) 24. BD ( 2) C 15 - C 20 1.68019 -0.31830 259(v),254(v),231(v),229(v) 164(v),194(v),235(r),195(v) 249(r),205(g) 25. BD ( 1) C 16 - C 17 1.98087 -0.91841 250(g),230(v),256(g),260(v) 183(v),152(v),153(v),255(g) 257(g),182(v) 26. BD ( 2) C 16 - C 17 1.65236 -0.30373 252(v),259(v),185(v),154(v) 164(g),155(v) 27. BD ( 1) C 16 - H 25 1.98242 -0.69767 251(v),256(v),152(v),172(v) 250(g),253(g) 28. BD ( 1) C 17 - C 18 1.98207 -0.91738 253(g),258(g),262(v),255(v) 163(v),193(v),260(g),257(g) 192(v),162(v) 29. BD ( 1) C 17 - H 24 1.98452 -0.70346 250(v),258(v),182(v),162(v) 253(g),256(g) 30. BD ( 1) C 18 - C 19 1.98169 -0.92042 261(g),256(g),263(v),257(v) 203(v),173(v),262(g),260(g) 172(v),202(v) 31. BD ( 2) C 18 - C 19 1.66403 -0.30918 252(v),254(v),205(v),175(v) 174(v),185(g) 32. BD ( 1) C 18 - H 23 1.98463 -0.70702 261(v),253(v),172(v),192(v) 258(g),256(g) 33. BD ( 1) C 19 - C 20 1.98051 -0.92200 251(g),230(v),258(g),260(v) 183(v),152(v),153(v),263(g) 262(g),182(v) 34. BD ( 1) C 19 - H 22 1.98452 -0.70814 251(v),256(v),182(v),202(v) 258(g),261(g) 35. BD ( 1) C 20 - H 21 1.98377 -0.71258 250(v),258(v),152(v),192(v) 251(g),261(g) 36. BD ( 1) O 26 - H 27 1.98930 -0.91501 229(v),57(v),68(r),60(v) 37. CR ( 1) C 1 1.99898 -11.16526 231(g),68(v),152(v),251(v) 250(v),233(v),230(g) 38. CR ( 1) C 2 1.99925 -11.19569 77(v),237(v),236(v) 39. CR ( 1) C 3 1.99892 -11.08569 88(v),128(v),68(v),249(v) 239(v),247(v),241(v),229(v) 234(v),236(g) 40. CR ( 1) C 4 1.99908 -11.08425 98(v),78(v),237(v),233(v) 242(v),243(v),141(v) 41. CR ( 1) C 5 1.99909 -11.08496 108(v),88(v),236(v),87(v) 244(v),241(v),246(v),91(v) 140(v) 42. CR ( 1) C 6 1.99909 -11.09346 98(v),118(v),247(v),239(v) 248(v),243(v),139(v) 43. CR ( 1) C 7 1.99910 -11.08748 108(v),128(v),237(v),242(v) 249(v),246(v),131(v),138(v) 44. CR ( 1) C 8 1.99907 -11.09233 118(v),78(v),233(v),236(v) 244(v),248(v),137(v),77(v) 45. CR ( 1) O 14 1.99978 -20.27587 67(v),233(v),229(v) 46. CR ( 1) C 15 1.99898 -11.08821 163(v),203(v),261(v),263(v) 253(v),255(v) 47. CR ( 1) C 16 1.99903 -11.07977 173(v),153(v),251(v),230(v) 256(v),257(v),216(v),250(g) 152(v) 48. CR ( 1) C 17 1.99910 -11.08644 183(v),163(v),250(v),258(v) 255(v),260(v),166(v),162(v) 215(v) 49. CR ( 1) C 18 1.99909 -11.08918 173(v),193(v),261(v),253(v) 262(v),257(v),214(v) 50. CR ( 1) C 19 1.99908 -11.08906 183(v),203(v),251(v),263(v) 256(v),260(v),206(v),213(v) 51. CR ( 1) C 20 1.99902 -11.08893 193(v),153(v),230(v),250(v) 258(v),262(v),152(v),251(g) 52. CR ( 1) O 26 1.99983 -20.36796 57(v),58(v) 53. LP ( 1) O 14 1.97977 -0.92572 67(v),233(v),229(v) 54. LP ( 2) O 14 1.91696 -0.43349 229(v),233(v),70(v),69(v) 55. LP ( 1) O 26 1.98401 -0.84302 230(v),229(v),57(v),59(v) 232(v) 56. LP ( 2) O 26 1.96913 -0.48618 232(v),230(v),58(v),252(r) 59(v),229(v) 57. RY*( 1) C 1 0.00903 1.32033 58. RY*( 2) C 1 0.00243 1.51690 59. RY*( 3) C 1 0.00203 1.67423 60. RY*( 4) C 1 0.00142 2.00799 61. RY*( 5) C 1 0.00110 1.66453 62. RY*( 6) C 1 0.00056 2.10199 63. RY*( 7) C 1 0.00036 2.17363 64. RY*( 8) C 1 0.00011 2.46575 65. RY*( 9) C 1 0.00003 2.48667 66. RY*( 10) C 1 0.00003 4.74633 67. RY*( 1) C 2 0.01771 1.07604 68. RY*( 2) C 2 0.00546 1.40183 69. RY*( 3) C 2 0.00375 1.79924 70. RY*( 4) C 2 0.00282 2.14709 71. RY*( 5) C 2 0.00165 1.85611 72. RY*( 6) C 2 0.00066 2.05114 73. RY*( 7) C 2 0.00016 2.74826 74. RY*( 8) C 2 0.00014 2.46918 75. RY*( 9) C 2 0.00007 3.94809 76. RY*( 10) C 2 0.00002 2.71446 77. RY*( 1) C 3 0.00702 1.61330 78. RY*( 2) C 3 0.00632 1.37781 79. RY*( 3) C 3 0.00105 0.98902 80. RY*( 4) C 3 0.00088 2.21595 81. RY*( 5) C 3 0.00058 1.41813 82. RY*( 6) C 3 0.00017 2.22094 83. RY*( 7) C 3 0.00014 2.66290 84. RY*( 8) C 3 0.00007 2.75510 85. RY*( 9) C 3 0.00003 4.43431 86. RY*( 10) C 3 0.00001 2.75089 87. RY*( 1) C 4 0.00709 1.45300 88. RY*( 2) C 4 0.00439 0.99692 89. RY*( 3) C 4 0.00097 1.81868 90. RY*( 4) C 4 0.00051 1.31599 91. RY*( 5) C 4 0.00027 1.40681 92. RY*( 6) C 4 0.00010 2.72750 93. RY*( 7) C 4 0.00003 2.53365 94. RY*( 8) C 4 0.00001 2.44960 95. RY*( 9) C 4 0.00002 4.45614 96. RY*( 10) C 4 0.00001 2.35276 97. RY*( 1) C 5 0.00611 1.47340 98. RY*( 2) C 5 0.00355 0.89283 99. RY*( 3) C 5 0.00073 2.19372 100. RY*( 4) C 5 0.00053 0.95088 101. RY*( 5) C 5 0.00025 1.39734 102. RY*( 6) C 5 0.00012 2.70907 103. RY*( 7) C 5 0.00001 2.37733 104. RY*( 8) C 5 0.00001 4.44165 105. RY*( 9) C 5 0.00000 2.55942 106. RY*( 10) C 5 0.00000 2.25424 107. RY*( 1) C 6 0.00603 1.46668 108. RY*( 2) C 6 0.00344 0.87965 109. RY*( 3) C 6 0.00090 2.20979 110. RY*( 4) C 6 0.00057 0.91440 111. RY*( 5) C 6 0.00018 1.46928 112. RY*( 6) C 6 0.00012 2.69987 113. RY*( 7) C 6 0.00000 2.30363 114. RY*( 8) C 6 0.00000 2.48637 115. RY*( 9) C 6 0.00001 4.35982 116. RY*( 10) C 6 0.00001 2.37493 117. RY*( 1) C 7 0.00643 1.46651 118. RY*( 2) C 7 0.00366 0.89070 119. RY*( 3) C 7 0.00075 2.18402 120. RY*( 4) C 7 0.00065 0.94971 121. RY*( 5) C 7 0.00028 1.38815 122. RY*( 6) C 7 0.00011 2.69921 123. RY*( 7) C 7 0.00001 4.43169 124. RY*( 8) C 7 0.00001 2.27354 125. RY*( 9) C 7 0.00001 2.58977 126. RY*( 10) C 7 0.00001 2.35547 127. RY*( 1) C 8 0.00576 1.51042 128. RY*( 2) C 8 0.00331 1.01004 129. RY*( 3) C 8 0.00104 1.94262 130. RY*( 4) C 8 0.00064 1.18530 131. RY*( 5) C 8 0.00026 1.45367 132. RY*( 6) C 8 0.00011 2.74627 133. RY*( 7) C 8 0.00004 2.49626 134. RY*( 8) C 8 0.00001 2.48811 135. RY*( 9) C 8 0.00001 4.40878 136. RY*( 10) C 8 0.00001 2.32821 137. RY*( 1) H 9 0.00117 0.89715 138. RY*( 1) H 10 0.00047 0.70696 139. RY*( 1) H 11 0.00046 0.70446 140. RY*( 1) H 12 0.00049 0.71112 141. RY*( 1) H 13 0.00110 0.74473 142. RY*( 1) O 14 0.00408 1.61016 143. RY*( 2) O 14 0.00036 1.76786 144. RY*( 3) O 14 0.00033 2.27606 145. RY*( 4) O 14 0.00010 1.57398 146. RY*( 5) O 14 0.00007 2.26916 147. RY*( 6) O 14 0.00005 2.84640 148. RY*( 7) O 14 0.00001 2.50265 149. RY*( 8) O 14 0.00001 3.16840 150. RY*( 9) O 14 0.00000 2.20354 151. RY*( 10) O 14 0.00001 2.22426 152. RY*( 1) C 15 0.00682 1.50952 153. RY*( 2) C 15 0.00411 1.36759 154. RY*( 3) C 15 0.00237 1.02355 155. RY*( 4) C 15 0.00095 2.25418 156. RY*( 5) C 15 0.00063 1.34405 157. RY*( 6) C 15 0.00025 2.65769 158. RY*( 7) C 15 0.00017 2.29265 159. RY*( 8) C 15 0.00007 2.65532 160. RY*( 9) C 15 0.00003 4.66420 161. RY*( 10) C 15 0.00002 2.64087 162. RY*( 1) C 16 0.00656 1.45800 163. RY*( 2) C 16 0.00420 0.98818 164. RY*( 3) C 16 0.00092 1.61122 165. RY*( 4) C 16 0.00061 1.55013 166. RY*( 5) C 16 0.00027 1.35167 167. RY*( 6) C 16 0.00010 2.71225 168. RY*( 7) C 16 0.00003 2.76310 169. RY*( 8) C 16 0.00001 4.31026 170. RY*( 9) C 16 0.00001 2.43843 171. RY*( 10) C 16 0.00001 2.35775 172. RY*( 1) C 17 0.00626 1.47093 173. RY*( 2) C 17 0.00368 0.89137 174. RY*( 3) C 17 0.00081 2.24244 175. RY*( 4) C 17 0.00057 0.89964 176. RY*( 5) C 17 0.00025 1.40337 177. RY*( 6) C 17 0.00012 2.69567 178. RY*( 7) C 17 0.00001 2.28165 179. RY*( 8) C 17 0.00001 4.43585 180. RY*( 9) C 17 0.00001 2.63043 181. RY*( 10) C 17 0.00001 2.29519 182. RY*( 1) C 18 0.00601 1.46686 183. RY*( 2) C 18 0.00342 0.88269 184. RY*( 3) C 18 0.00084 2.18836 185. RY*( 4) C 18 0.00062 0.94088 186. RY*( 5) C 18 0.00018 1.45645 187. RY*( 6) C 18 0.00012 2.70055 188. RY*( 7) C 18 0.00001 4.37923 189. RY*( 8) C 18 0.00002 2.48571 190. RY*( 9) C 18 0.00000 2.11869 191. RY*( 10) C 18 0.00000 2.56684 192. RY*( 1) C 19 0.00626 1.46325 193. RY*( 2) C 19 0.00366 0.88278 194. RY*( 3) C 19 0.00085 2.05002 195. RY*( 4) C 19 0.00064 1.08164 196. RY*( 5) C 19 0.00023 1.43593 197. RY*( 6) C 19 0.00011 2.69160 198. RY*( 7) C 19 0.00000 2.30677 199. RY*( 8) C 19 0.00001 2.45873 200. RY*( 9) C 19 0.00001 4.39667 201. RY*( 10) C 19 0.00001 2.42976 202. RY*( 1) C 20 0.00635 1.47377 203. RY*( 2) C 20 0.00334 0.93211 204. RY*( 3) C 20 0.00101 1.64972 205. RY*( 4) C 20 0.00075 1.49898 206. RY*( 5) C 20 0.00026 1.43548 207. RY*( 6) C 20 0.00010 2.71353 208. RY*( 7) C 20 0.00002 2.28336 209. RY*( 8) C 20 0.00001 4.46986 210. RY*( 9) C 20 0.00001 2.65727 211. RY*( 10) C 20 0.00002 2.33488 212. RY*( 1) H 21 0.00056 0.74185 213. RY*( 1) H 22 0.00048 0.70506 214. RY*( 1) H 23 0.00046 0.70714 215. RY*( 1) H 24 0.00048 0.71064 216. RY*( 1) H 25 0.00126 0.77558 217. RY*( 1) O 26 0.00256 1.36225 218. RY*( 2) O 26 0.00195 1.49651 219. RY*( 3) O 26 0.00037 1.94666 220. RY*( 4) O 26 0.00007 1.83433 221. RY*( 5) O 26 0.00001 4.03841 222. RY*( 6) O 26 0.00001 2.51938 223. RY*( 7) O 26 0.00001 2.34930 224. RY*( 8) O 26 0.00001 2.36325 225. RY*( 9) O 26 0.00001 2.34190 226. RY*( 10) O 26 0.00001 2.32276 227. RY*( 1) H 27 0.00116 0.78934 228. RY*( 1) H 28 0.00135 0.82866 229. BD*( 1) C 1 - C 2 0.05956 0.62696 230. BD*( 1) C 1 - C 15 0.02865 0.66766 231. BD*( 1) C 1 - O 26 0.02038 0.56124 232. BD*( 1) C 1 - H 28 0.02320 0.69283 233. BD*( 1) C 2 - C 3 0.04935 0.71470 234. BD*( 1) C 2 - O 14 0.00676 0.88070 235. BD*( 2) C 2 - O 14 0.08966 0.22257 236. BD*( 1) C 3 - C 4 0.01931 0.84926 237. BD*( 1) C 3 - C 8 0.02044 0.85118 238. BD*( 2) C 3 - C 8 0.36977 0.17171 245(v),240(v),235(v),129(g) 79(g),130(g),80(g),89(v) 239. BD*( 1) C 4 - C 5 0.01291 0.86987 240. BD*( 2) C 4 - C 5 0.28740 0.19088 245(v),238(v),100(g),90(g) 110(v) 241. BD*( 1) C 4 - H 13 0.01084 0.76787 242. BD*( 1) C 5 - C 6 0.01427 0.85267 243. BD*( 1) C 5 - H 12 0.01004 0.75173 244. BD*( 1) C 6 - C 7 0.01397 0.85390 245. BD*( 2) C 6 - C 7 0.32023 0.17835 238(v),240(v),120(g),110(g) 130(v),109(g) 246. BD*( 1) C 6 - H 11 0.00959 0.74788 247. BD*( 1) C 7 - C 8 0.01364 0.85804 248. BD*( 1) C 7 - H 10 0.00976 0.74707 249. BD*( 1) C 8 - H 9 0.01118 0.75304 250. BD*( 1) C 15 - C 16 0.02180 0.84953 251. BD*( 1) C 15 - C 20 0.02048 0.85293 252. BD*( 2) C 15 - C 20 0.35856 0.17154 259(v),254(v),235(r),231(v) 204(g),154(g),229(v),164(v) 155(g) 253. BD*( 1) C 16 - C 17 0.01320 0.86616 254. BD*( 2) C 16 - C 17 0.30036 0.18752 259(v),252(v),175(g),165(g) 235(r),185(v) 255. BD*( 1) C 16 - H 25 0.01077 0.76695 256. BD*( 1) C 17 - C 18 0.01402 0.85338 257. BD*( 1) C 17 - H 24 0.00975 0.75230 258. BD*( 1) C 18 - C 19 0.01390 0.85491 259. BD*( 2) C 18 - C 19 0.32025 0.17884 252(v),254(v),195(g),185(g) 184(g),205(v),175(v) 260. BD*( 1) C 18 - H 23 0.00966 0.74961 261. BD*( 1) C 19 - C 20 0.01330 0.85313 262. BD*( 1) C 19 - H 22 0.00962 0.74606 263. BD*( 1) C 20 - H 21 0.01066 0.72887 264. BD*( 1) O 26 - H 27 0.00494 0.71494 ------------------------------- Total Lewis 109.24869 ( 97.5435%) Valence non-Lewis 2.53217 ( 2.2609%) Rydberg non-Lewis 0.21913 ( 0.1957%) ------------------------------- Total unit 1 112.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-2\SP\RMP2-FC\6-31G(d)\C14H12O2\ZDANOVSKAIA\01-Jun-2 018\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\R-Benzoin (Conformer 2)\\0,1\C\C,1,1.531031522\C,2,1.49417358,1,118. 8594249\C,3,1.402959825,2,117.2390848,1,168.7707108,0\C,4,1.392219796, 3,120.2314294,2,-179.4895205,0\C,5,1.398157044,4,120.1216847,3,-0.2078 1017,0\C,6,1.396363041,5,119.8267536,4,-0.29119738,0\C,3,1.40292266,4, 119.5697534,5,0.24237135,0\H,8,1.085355103,3,120.7359576,4,177.8834652 ,0\H,7,1.087403096,8,119.6838901,3,179.4005611,0\H,6,1.087472206,5,120 .1289465,4,-179.9008066,0\H,5,1.087375969,6,120.0158725,7,179.8930802, 0\H,4,1.086493634,5,121.3474803,6,179.6632682,0\O,2,1.229193449,3,121. 1033596,4,-12.24221803,0\C,1,1.513421995,2,109.2647607,3,80.37859543,0 \C,15,1.402078013,1,118.766533,2,55.53703988,0\C,16,1.394152275,15,119 .9948514,1,177.190115,0\C,17,1.398549892,16,120.2356388,15,-0.58475253 ,0\C,18,1.396235602,17,119.9223437,16,-0.11344668,0\C,19,1.396913112,1 8,119.9384173,17,-0.07222846,0\H,20,1.089797879,19,119.9776924,18,-179 .1143347,0\H,19,1.087477679,18,120.1241166,17,-179.3273035,0\H,18,1.08 7307519,17,120.0628444,16,179.8637695,0\H,17,1.087448948,16,119.785669 5,15,179.5733563,0\H,16,1.087945368,15,119.0883214,1,-2.71748474,0\O,1 ,1.422471334,2,106.5562709,3,-158.9342298,0\H,26,0.974083727,1,106.130 5494,2,-167.8949696,0\H,1,1.101825147,2,108.9950863,3,-39.34534239,0\\ Version=EM64L-G09RevD.01\State=1-A\HF=-686.8546449\MP2=-688.9852276\RM SD=4.384e-09\PG=C01 [X(C14H12O2)]\\@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 10 minutes 23.7 seconds. File lengths (MBytes): RWF= 4825 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 17:17:10 2018.