Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/151946/Gau-22421.inp" -scrdir="/scratch/webmo-13362/151946/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22422. 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 18-Aug-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------------- #N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity --------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------- Vanillin -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 O 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.42649 B2 1.36913 B3 1.38962 B4 1.40384 B5 1.39706 B6 1.39096 B7 1.40734 B8 1.35923 B9 0.97105 B10 1.08526 B11 1.08505 B12 1.47471 B13 1.22016 B14 1.11072 B15 1.08542 B16 1.08711 B17 1.09285 B18 1.09285 A1 116.37087 A2 126.2005 A3 119.46138 A4 120.48447 A5 119.86287 A6 119.98117 A7 120.16122 A8 107.26606 A9 121.61081 A10 121.18392 A11 120.93241 A12 124.97112 A13 114.74348 A14 119.31213 A15 105.911 A16 110.7246 A17 110.7246 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 0. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 180. D15 -61.06398 D16 61.06398 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.426487 3 6 0 1.226659 0.000000 2.034629 4 6 0 2.460062 0.000000 1.394511 5 6 0 3.635949 0.000000 2.161354 6 6 0 3.571952 0.000000 3.556951 7 6 0 2.335226 0.000000 4.193562 8 6 0 1.163982 0.000000 3.440576 9 8 0 -0.040480 0.000000 4.070486 10 1 0 -0.725613 0.000000 3.382351 11 1 0 2.252467 0.000000 5.275664 12 1 0 4.496326 0.000000 4.125157 13 6 0 4.934312 0.000000 1.462056 14 8 0 6.024153 0.000000 2.010713 15 1 0 4.865277 0.000000 0.353483 16 1 0 2.531956 0.000000 0.311473 17 1 0 -1.045464 0.000000 -0.298025 18 1 0 0.494542 0.894531 -0.386734 19 1 0 0.494542 -0.894531 -0.386734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426487 0.000000 3 C 2.375796 1.369134 0.000000 4 C 2.827820 2.460270 1.389617 0.000000 5 C 4.229843 3.709468 2.412621 1.403837 0.000000 6 C 5.040907 4.159053 2.796045 2.431553 1.397064 7 C 4.799921 3.620771 2.426914 2.801833 2.412830 8 C 3.632137 2.326243 1.407344 2.422025 2.783349 9 O 4.070687 2.644308 2.397989 3.662451 4.142573 10 H 3.459308 2.086125 2.372281 3.755000 4.529244 11 H 5.736396 4.459794 3.399499 3.886701 3.407778 12 H 6.101956 5.244022 3.880855 3.406288 2.144008 13 C 5.146362 4.934440 3.751604 2.475172 1.474709 14 O 6.350857 6.052416 4.797554 3.616967 2.392951 15 H 4.878101 4.982195 4.008216 2.620840 2.186240 16 H 2.551042 2.766597 2.161728 1.085422 2.154266 17 H 1.087113 2.016666 3.256350 3.892736 5.288116 18 H 1.092850 2.081473 2.683128 2.799337 4.142629 19 H 1.092850 2.081473 2.683128 2.799337 4.142629 6 7 8 9 10 6 C 0.000000 7 C 1.390959 0.000000 8 C 2.410781 1.392408 0.000000 9 O 3.648751 2.378891 1.359233 0.000000 10 H 4.301110 3.166511 1.890491 0.971049 0.000000 11 H 2.166799 1.085262 2.133623 2.590378 3.528964 12 H 1.085046 2.162183 3.401936 4.537135 5.274505 13 C 2.498922 3.770461 4.257926 5.617158 5.976812 14 O 2.898990 4.286376 5.066140 6.404876 6.887723 15 H 3.454692 4.598627 4.819723 6.154881 6.358623 16 H 3.408038 3.887071 3.415061 4.554954 4.476835 17 H 6.015096 5.621692 4.342671 4.482620 3.694249 18 H 5.081662 5.016713 3.987059 4.577471 4.061399 19 H 5.081662 5.016713 3.987059 4.577471 4.061399 11 12 13 14 15 11 H 0.000000 12 H 2.521621 0.000000 13 C 4.662178 2.698877 0.000000 14 O 4.988540 2.608664 1.220155 0.000000 15 H 5.572670 3.789677 1.110721 2.022228 0.000000 16 H 4.972053 4.289864 2.663673 3.883665 2.333699 17 H 6.476292 7.090556 6.233427 7.437054 5.946539 18 H 5.996102 6.096854 4.891806 6.092991 4.522326 19 H 5.996102 6.096854 4.891806 6.092991 4.522326 16 17 18 19 16 H 0.000000 17 H 3.628970 0.000000 18 H 2.332110 1.783164 0.000000 19 H 2.332110 1.783164 1.789062 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744124 1.595641 0.000000 2 8 0 -2.361172 0.221518 0.000000 3 6 0 -1.016282 -0.034993 0.000000 4 6 0 0.000000 0.912744 0.000000 5 6 0 1.338587 0.489727 0.000000 6 6 0 1.651599 -0.871820 0.000000 7 6 0 0.631174 -1.817071 0.000000 8 6 0 -0.699220 -1.406156 0.000000 9 8 0 -1.690363 -2.336290 0.000000 10 1 0 -2.535081 -1.857345 0.000000 11 1 0 0.841952 -2.881668 0.000000 12 1 0 2.694580 -1.171012 0.000000 13 6 0 2.401557 1.511911 0.000000 14 8 0 3.598683 1.275971 0.000000 15 1 0 2.037451 2.561257 0.000000 16 1 0 -0.221495 1.975326 0.000000 17 1 0 -3.831218 1.602063 0.000000 18 1 0 -2.371558 2.100942 0.894531 19 1 0 -2.371558 2.100942 -0.894531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8837648 0.7762279 0.5516479 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.9611715073 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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. NBasis= 345 RedAO= T EigKep= 1.97D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -532.324915236 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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: 12 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 11 NFV= 0 NROrb= 334 NOA= 29 NOB= 29 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.23936538D+03 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 6 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 2: I= 7 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 3: I= 15 to 29 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8042163773D-01 E2= -0.2403689529D+00 alpha-beta T2 = 0.4151759761D+00 E2= -0.1318149355D+01 beta-beta T2 = 0.8042163773D-01 E2= -0.2403689529D+00 ANorm= 0.1255396054D+01 E2 = -0.1798887261D+01 EUMP2 = -0.53412380249669D+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") Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.61387 -20.60257 -20.55096 -11.33580 -11.32355 Alpha occ. eigenvalues -- -11.31751 -11.30801 -11.26669 -11.25465 -11.25001 Alpha occ. eigenvalues -- -11.24749 -1.44627 -1.41022 -1.38286 -1.16951 Alpha occ. eigenvalues -- -1.04864 -1.04188 -0.97117 -0.89559 -0.85164 Alpha occ. eigenvalues -- -0.79709 -0.76594 -0.71378 -0.70151 -0.68284 Alpha occ. eigenvalues -- -0.67346 -0.63836 -0.63150 -0.61442 -0.60370 Alpha occ. eigenvalues -- -0.58753 -0.56903 -0.54684 -0.53392 -0.52565 Alpha occ. eigenvalues -- -0.52154 -0.47348 -0.42682 -0.35326 -0.31957 Alpha virt. eigenvalues -- 0.05257 0.06622 0.07005 0.07626 0.08149 Alpha virt. eigenvalues -- 0.08355 0.09865 0.10169 0.10873 0.11740 Alpha virt. eigenvalues -- 0.11875 0.12221 0.14109 0.14343 0.14890 Alpha virt. eigenvalues -- 0.16806 0.17263 0.18052 0.18651 0.19198 Alpha virt. eigenvalues -- 0.19572 0.20206 0.20908 0.22644 0.22844 Alpha virt. eigenvalues -- 0.23489 0.23895 0.25640 0.26056 0.27024 Alpha virt. eigenvalues -- 0.27156 0.28479 0.28682 0.29647 0.29750 Alpha virt. eigenvalues -- 0.30496 0.31741 0.32344 0.33123 0.33693 Alpha virt. eigenvalues -- 0.33716 0.34387 0.34780 0.36358 0.36479 Alpha virt. eigenvalues -- 0.37429 0.38401 0.38800 0.40020 0.41066 Alpha virt. eigenvalues -- 0.41826 0.41891 0.42191 0.43707 0.45342 Alpha virt. eigenvalues -- 0.46959 0.47172 0.49323 0.50011 0.51732 Alpha virt. eigenvalues -- 0.53282 0.54714 0.55392 0.56570 0.60953 Alpha virt. eigenvalues -- 0.63246 0.64201 0.65554 0.65722 0.68441 Alpha virt. eigenvalues -- 0.69114 0.70084 0.70279 0.70763 0.72142 Alpha virt. eigenvalues -- 0.73422 0.74032 0.74713 0.76224 0.76267 Alpha virt. eigenvalues -- 0.78116 0.78984 0.79309 0.79395 0.82261 Alpha virt. eigenvalues -- 0.82418 0.85421 0.86351 0.87253 0.87503 Alpha virt. eigenvalues -- 0.89154 0.90476 0.90680 0.91795 0.93389 Alpha virt. eigenvalues -- 0.93482 0.96011 0.96581 0.97532 0.98967 Alpha virt. eigenvalues -- 0.99820 1.00351 1.00789 1.02376 1.04938 Alpha virt. eigenvalues -- 1.05268 1.07869 1.08235 1.09618 1.11580 Alpha virt. eigenvalues -- 1.13190 1.14608 1.14700 1.16851 1.20779 Alpha virt. eigenvalues -- 1.23231 1.23444 1.26259 1.26272 1.26396 Alpha virt. eigenvalues -- 1.29486 1.29993 1.32388 1.33378 1.33997 Alpha virt. eigenvalues -- 1.37328 1.37624 1.39615 1.41426 1.42356 Alpha virt. eigenvalues -- 1.42690 1.43433 1.45181 1.46206 1.47880 Alpha virt. eigenvalues -- 1.52698 1.53439 1.56192 1.57540 1.57543 Alpha virt. eigenvalues -- 1.58413 1.59478 1.63521 1.63927 1.65217 Alpha virt. eigenvalues -- 1.68543 1.72428 1.74968 1.77159 1.81371 Alpha virt. eigenvalues -- 1.82550 1.83194 1.87061 1.88474 1.88666 Alpha virt. eigenvalues -- 1.91186 1.94825 1.97629 2.00013 2.00745 Alpha virt. eigenvalues -- 2.01702 2.04862 2.05886 2.06803 2.10588 Alpha virt. eigenvalues -- 2.12074 2.14198 2.17478 2.17973 2.23432 Alpha virt. eigenvalues -- 2.26700 2.29563 2.32014 2.35360 2.36382 Alpha virt. eigenvalues -- 2.40399 2.43608 2.47823 2.48314 2.51852 Alpha virt. eigenvalues -- 2.53589 2.57990 2.62155 2.63940 2.66006 Alpha virt. eigenvalues -- 2.67257 2.68897 2.76626 2.81353 2.84505 Alpha virt. eigenvalues -- 2.85387 2.91178 2.91609 2.94104 2.97197 Alpha virt. eigenvalues -- 2.98774 3.01224 3.02069 3.03323 3.06770 Alpha virt. eigenvalues -- 3.08050 3.11550 3.12698 3.20059 3.23924 Alpha virt. eigenvalues -- 3.24054 3.26707 3.29594 3.30584 3.36493 Alpha virt. eigenvalues -- 3.38230 3.41943 3.43659 3.46476 3.47280 Alpha virt. eigenvalues -- 3.50503 3.52820 3.53582 3.54135 3.59066 Alpha virt. eigenvalues -- 3.61997 3.62612 3.64082 3.65824 3.69075 Alpha virt. eigenvalues -- 3.72105 3.72662 3.73888 3.74692 3.76732 Alpha virt. eigenvalues -- 3.80381 3.81697 3.82317 3.84344 3.87052 Alpha virt. eigenvalues -- 3.88841 3.93233 3.93830 3.96079 3.96374 Alpha virt. eigenvalues -- 3.98992 4.00150 4.01055 4.03115 4.04253 Alpha virt. eigenvalues -- 4.04475 4.08954 4.11671 4.14610 4.17513 Alpha virt. eigenvalues -- 4.19931 4.26108 4.29341 4.34481 4.35376 Alpha virt. eigenvalues -- 4.37649 4.38826 4.39748 4.44560 4.47627 Alpha virt. eigenvalues -- 4.54614 4.55170 4.58945 4.63769 4.85124 Alpha virt. eigenvalues -- 4.89340 5.07898 5.22934 5.29387 5.54551 Alpha virt. eigenvalues -- 5.60626 5.61702 5.70577 5.80036 6.01737 Alpha virt. eigenvalues -- 6.16473 6.41353 6.57685 6.60390 7.35149 Alpha virt. eigenvalues -- 7.38565 7.41910 7.46260 7.53784 7.56890 Alpha virt. eigenvalues -- 7.57429 7.57849 7.62825 7.77973 7.81004 Alpha virt. eigenvalues -- 7.84515 7.90300 7.98875 8.06792 24.86584 Alpha virt. eigenvalues -- 25.10943 25.14261 25.18871 25.22701 25.30671 Alpha virt. eigenvalues -- 25.31939 25.34959 51.68755 51.71320 51.76743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.61387 -20.60257 -20.55096 -11.33580 -11.32355 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 2 2S -0.00003 0.00000 0.00000 0.00000 0.00002 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 4 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00004 0.00002 0.00001 0.00000 -0.00009 7 3PX 0.00011 0.00000 0.00001 -0.00001 -0.00007 8 3PY -0.00031 0.00002 -0.00001 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00099 -0.00029 0.00004 0.00001 0.00047 11 4PX 0.00024 0.00003 0.00001 0.00005 0.00011 12 4PY -0.00049 0.00014 -0.00004 0.00001 -0.00027 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00002 -0.00059 0.00033 -0.00014 0.00233 15 5PX 0.00004 -0.00013 0.00011 -0.00011 0.00049 16 5PY 0.00005 0.00017 -0.00004 -0.00006 -0.00056 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00003 0.00000 0.00000 0.00000 0.00001 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00005 0.00000 0.00000 0.00000 0.00000 22 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00001 23 7D 0 -0.00009 0.00002 0.00000 0.00000 -0.00010 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 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179 5PZ 0.00891 180 6D 0 0.00212 181 6D+1 0.00183 182 6D-1 0.00106 183 6D+2 0.00674 184 6D-2 0.00620 185 7D 0 0.00196 186 7D+1 0.02593 187 7D-1 0.00764 188 7D+2 0.03508 189 7D-2 0.01875 190 8 C 1S 1.10353 191 2S 0.89074 192 2PX 0.21361 193 2PY 0.20851 194 2PZ 0.14844 195 3S 0.73473 196 3PX 0.52777 197 3PY 0.51622 198 3PZ 0.41678 199 4S 0.30510 200 4PX -0.00512 201 4PY -0.03271 202 4PZ 0.29298 203 5S -0.00563 204 5PX 0.04496 205 5PY 0.19423 206 5PZ 0.03531 207 6D 0 0.00298 208 6D+1 0.00405 209 6D-1 0.00363 210 6D+2 0.00975 211 6D-2 0.01044 212 7D 0 0.00149 213 7D+1 0.04486 214 7D-1 0.03740 215 7D+2 0.08024 216 7D-2 0.05020 217 9 O 1S 1.08351 218 2S 0.91227 219 2PX 0.25365 220 2PY 0.31117 221 2PZ 0.36570 222 3S 0.97026 223 3PX 0.61216 224 3PY 0.70781 225 3PZ 0.80104 226 4S 0.92366 227 4PX 0.40862 228 4PY 0.51373 229 4PZ 0.66531 230 5S 0.02169 231 5PX -0.02031 232 5PY -0.00536 233 5PZ 0.01077 234 6D 0 0.00049 235 6D+1 0.00008 236 6D-1 0.00025 237 6D+2 0.00029 238 6D-2 0.00175 239 7D 0 0.00364 240 7D+1 0.00249 241 7D-1 0.00478 242 7D+2 0.00383 243 7D-2 0.01534 244 10 H 1S 0.24950 245 2S 0.34844 246 3S 0.00063 247 4PX 0.03054 248 4PY 0.01653 249 4PZ 0.01753 250 11 H 1S 0.26590 251 2S 0.53706 252 3S 0.04489 253 4PX 0.00319 254 4PY 0.02093 255 4PZ 0.00578 256 12 H 1S 0.26535 257 2S 0.52566 258 3S 0.03358 259 4PX 0.02099 260 4PY 0.00404 261 4PZ 0.00508 262 13 C 1S 1.10380 263 2S 0.89056 264 2PX 0.23160 265 2PY 0.21357 266 2PZ 0.10996 267 3S 0.75799 268 3PX 0.51320 269 3PY 0.52896 270 3PZ 0.30598 271 4S 0.26424 272 4PX 0.02972 273 4PY 0.16121 274 4PZ 0.22291 275 5S 0.15134 276 5PX 0.00243 277 5PY -0.02034 278 5PZ 0.02941 279 6D 0 0.00319 280 6D+1 0.00705 281 6D-1 0.00071 282 6D+2 0.01180 283 6D-2 0.01588 284 7D 0 -0.00028 285 7D+1 0.04924 286 7D-1 0.00704 287 7D+2 0.04766 288 7D-2 0.09009 289 14 O 1S 1.08367 290 2S 0.91214 291 2PX 0.29357 292 2PY 0.37481 293 2PZ 0.24694 294 3S 0.99638 295 3PX 0.67168 296 3PY 0.80909 297 3PZ 0.58087 298 4S 0.95927 299 4PX 0.37571 300 4PY 0.61587 301 4PZ 0.52674 302 5S 0.03325 303 5PX -0.01960 304 5PY 0.01459 305 5PZ 0.01273 306 6D 0 0.00053 307 6D+1 0.00081 308 6D-1 0.00003 309 6D+2 0.00156 310 6D-2 0.00071 311 7D 0 0.00217 312 7D+1 0.01487 313 7D-1 0.00053 314 7D+2 0.00807 315 7D-2 0.00679 316 15 H 1S 0.26782 317 2S 0.54536 318 3S 0.06645 319 4PX 0.00364 320 4PY 0.02002 321 4PZ 0.00239 322 16 H 1S 0.26722 323 2S 0.54161 324 3S 0.04877 325 4PX 0.00384 326 4PY 0.02074 327 4PZ 0.00577 328 17 H 1S 0.27220 329 2S 0.52034 330 3S 0.03709 331 4PX 0.01968 332 4PY 0.00148 333 4PZ 0.00429 334 18 H 1S 0.27129 335 2S 0.52814 336 3S 0.03413 337 4PX 0.00519 338 4PY 0.00581 339 4PZ 0.01446 340 19 H 1S 0.27129 341 2S 0.52814 342 3S 0.03413 343 4PX 0.00519 344 4PY 0.00581 345 4PZ 0.01446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813813 0.177841 -0.011094 -0.216269 -0.074619 0.004447 2 O 0.177841 8.844749 0.288643 0.171416 0.029158 -0.005766 3 C -0.011094 0.288643 9.313146 -1.366733 0.461780 -1.175030 4 C -0.216269 0.171416 -1.366733 10.656940 -2.108677 -0.426766 5 C -0.074619 0.029158 0.461780 -2.108677 8.605559 0.535589 6 C 0.004447 -0.005766 -1.175030 -0.426766 0.535589 7.570519 7 C 0.026887 0.001298 -0.009723 -1.177060 0.398812 -0.759153 8 C 0.089092 -0.685372 -0.847915 -0.941210 -0.800661 0.395782 9 O 0.002579 -0.008896 -0.008399 -0.013009 -0.019373 -0.042064 10 H 0.002166 0.026133 -0.145279 -0.036503 0.003951 0.003822 11 H 0.000264 -0.000418 0.015339 -0.015542 0.018782 -0.071652 12 H 0.000117 0.000131 -0.007259 0.049975 -0.029009 0.443470 13 C -0.010783 -0.014023 -0.845009 0.985702 -1.425512 0.155745 14 O -0.000159 -0.000097 0.054072 -0.045619 0.105844 -0.191224 15 H 0.000742 -0.000126 0.088355 0.158167 -0.173536 -0.084914 16 H -0.002720 -0.009310 -0.052750 0.489572 -0.043234 -0.001429 17 H 0.411932 -0.041102 -0.005488 0.014939 0.005573 -0.000457 18 H 0.432690 -0.040040 0.006603 -0.029060 0.003312 0.001043 19 H 0.432690 -0.040040 0.006603 -0.029060 0.003312 0.001043 7 8 9 10 11 12 1 C 0.026887 0.089092 0.002579 0.002166 0.000264 0.000117 2 O 0.001298 -0.685372 -0.008896 0.026133 -0.000418 0.000131 3 C -0.009723 -0.847915 -0.008399 -0.145279 0.015339 -0.007259 4 C -1.177060 -0.941210 -0.013009 -0.036503 -0.015542 0.049975 5 C 0.398812 -0.800661 -0.019373 0.003951 0.018782 -0.029009 6 C -0.759153 0.395782 -0.042064 0.003822 -0.071652 0.443470 7 C 8.052197 -0.609411 -0.219577 0.100025 0.495839 -0.089562 8 C -0.609411 8.697554 0.339981 0.060243 -0.078738 0.006531 9 O -0.219577 0.339981 8.241131 0.298332 -0.001641 -0.000334 10 H 0.100025 0.060243 0.298332 0.349400 0.000365 0.000011 11 H 0.495839 -0.078738 -0.001641 0.000365 0.519070 -0.004524 12 H -0.089562 0.006531 -0.000334 0.000011 -0.004524 0.492271 13 C -0.198903 0.228231 -0.000447 0.000476 0.000484 -0.010268 14 O 0.074928 -0.025829 -0.000005 0.000001 0.000059 0.003303 15 H -0.005115 0.003586 -0.000023 0.000001 0.000016 0.000025 16 H -0.007368 -0.020399 -0.000025 -0.000025 0.000058 -0.000194 17 H 0.000938 -0.000519 0.000027 0.000184 -0.000001 0.000000 18 H 0.000918 0.011783 0.000191 -0.000068 -0.000002 0.000000 19 H 0.000918 0.011783 0.000191 -0.000068 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.010783 -0.000159 0.000742 -0.002720 0.411932 0.432690 2 O -0.014023 -0.000097 -0.000126 -0.009310 -0.041102 -0.040040 3 C -0.845009 0.054072 0.088355 -0.052750 -0.005488 0.006603 4 C 0.985702 -0.045619 0.158167 0.489572 0.014939 -0.029060 5 C -1.425512 0.105844 -0.173536 -0.043234 0.005573 0.003312 6 C 0.155745 -0.191224 -0.084914 -0.001429 -0.000457 0.001043 7 C -0.198903 0.074928 -0.005115 -0.007368 0.000938 0.000918 8 C 0.228231 -0.025829 0.003586 -0.020399 -0.000519 0.011783 9 O -0.000447 -0.000005 -0.000023 -0.000025 0.000027 0.000191 10 H 0.000476 0.000001 0.000001 -0.000025 0.000184 -0.000068 11 H 0.000484 0.000059 0.000016 0.000058 -0.000001 -0.000002 12 H -0.010268 0.003303 0.000025 -0.000194 0.000000 0.000000 13 C 6.145611 0.342518 0.375181 -0.001107 0.000123 0.000446 14 O 0.342518 8.261247 -0.055537 0.000286 0.000000 -0.000001 15 H 0.375181 -0.055537 0.592636 0.006189 0.000001 0.000012 16 H -0.001107 0.000286 0.006189 0.532300 0.000118 -0.001011 17 H 0.000123 0.000000 0.000001 0.000118 0.512955 -0.022072 18 H 0.000446 -0.000001 0.000012 -0.001011 -0.022072 0.536974 19 H 0.000446 -0.000001 0.000012 -0.001011 -0.022072 -0.042695 19 1 C 0.432690 2 O -0.040040 3 C 0.006603 4 C -0.029060 5 C 0.003312 6 C 0.001043 7 C 0.000918 8 C 0.011783 9 O 0.000191 10 H -0.000068 11 H -0.000002 12 H 0.000000 13 C 0.000446 14 O -0.000001 15 H 0.000012 16 H -0.001011 17 H -0.022072 18 H -0.042695 19 H 0.536974 Mulliken charges: 1 1 C -0.079615 2 O -0.694178 3 C 0.240137 4 C -0.121205 5 C 0.502951 6 C -0.353003 7 C -0.076889 8 C 0.165488 9 O -0.568639 10 H 0.336834 11 H 0.122245 12 H 0.145313 13 C 0.271088 14 O -0.523788 15 H 0.094327 16 H 0.112057 17 H 0.144922 18 H 0.140977 19 H 0.140977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.347261 2 O -0.694178 3 C 0.240137 4 C -0.009148 5 C 0.502951 6 C -0.207689 7 C 0.045356 8 C 0.165488 9 O -0.231805 13 C 0.365415 14 O -0.523788 Electronic spatial extent (au): = 1932.5178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8416 Y= 1.9979 Z= 0.0000 Tot= 5.2377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0398 YY= -59.9155 ZZ= -66.8765 XY= -11.0573 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0959 YY= 7.0284 ZZ= 0.0675 XY= -11.0573 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.7390 YYY= 18.8668 ZZZ= 0.0000 XYY= -4.0516 XXY= -20.5154 XXZ= 0.0000 XZZ= -4.3289 YZZ= 2.5790 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1771.9115 YYYY= -810.4728 ZZZZ= -77.4948 XXXY= -215.9653 XXXZ= 0.0000 YYYX= -128.5276 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -392.0921 XXZZ= -278.2310 YYZZ= -153.9656 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.9712 N-N= 5.819611715073D+02 E-N=-2.412253986349D+03 KE= 5.316201164754D+02 Symmetry A' KE= 5.108917190244D+02 Symmetry A" KE= 2.072839745102D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.613873 29.199562 2 O -20.602568 29.200084 3 O -20.550963 29.203118 4 O -11.335796 16.028543 5 O -11.323552 16.024343 6 O -11.317511 16.025332 7 O -11.308005 16.026680 8 O -11.266691 16.020643 9 O -11.254651 16.018935 10 O -11.250013 16.021758 11 O -11.247491 16.021592 12 O -1.446271 2.437195 13 O -1.410221 2.615001 14 O -1.382862 2.642159 15 O -1.169506 1.545016 16 O -1.048640 1.682161 17 O -1.041881 1.646845 18 O -0.971175 1.565671 19 O -0.895593 1.714830 20 O -0.851639 1.487047 21 O -0.797086 1.723122 22 O -0.765944 1.605762 23 O -0.713784 1.640508 24 O -0.701508 1.638202 25 O -0.682838 1.407559 26 O -0.673463 1.502645 27 O -0.638359 1.396894 28 O -0.631500 2.054340 29 O -0.614423 1.767031 30 O -0.603696 1.602120 31 O -0.587530 1.779313 32 O -0.569027 1.600617 33 O -0.546844 1.489648 34 O -0.533919 1.891184 35 O -0.525648 1.728277 36 O -0.521544 1.609497 37 O -0.473483 1.493552 38 O -0.426825 2.110228 39 O -0.353261 1.166054 40 O -0.319568 1.476989 41 V 0.052566 0.179832 42 V 0.066218 0.189927 43 V 0.070052 1.295759 44 V 0.076256 0.167616 45 V 0.081490 0.175392 46 V 0.083546 0.240248 47 V 0.098648 0.167299 48 V 0.101693 0.519753 49 V 0.108728 0.191845 50 V 0.117399 0.542260 51 V 0.118751 0.191073 52 V 0.122208 0.185976 53 V 0.141092 0.242171 54 V 0.143433 0.219146 55 V 0.148895 0.218974 56 V 0.168061 0.280182 57 V 0.172626 0.248442 58 V 0.180516 0.388914 59 V 0.186507 0.275628 60 V 0.191978 0.272045 61 V 0.195719 0.504162 62 V 0.202062 0.280351 63 V 0.209082 0.686352 64 V 0.226439 0.407894 65 V 0.228442 0.753879 66 V 0.234895 0.288971 67 V 0.238949 0.649960 68 V 0.256403 0.718822 69 V 0.260562 0.488124 70 V 0.270245 0.627163 71 V 0.271555 0.660304 72 V 0.284792 0.663206 73 V 0.286818 0.387530 74 V 0.296470 0.674986 75 V 0.297500 0.620935 76 V 0.304964 0.461924 77 V 0.317405 0.665795 78 V 0.323440 0.614258 79 V 0.331229 0.670883 80 V 0.336927 0.856982 81 V 0.337155 0.626447 82 V 0.343872 0.654437 83 V 0.347798 1.027952 84 V 0.363583 1.173237 85 V 0.364792 0.591127 86 V 0.374288 0.842167 87 V 0.384014 0.803745 88 V 0.388000 1.004778 89 V 0.400199 0.838477 90 V 0.410663 0.774913 91 V 0.418262 0.939264 92 V 0.418911 0.897861 93 V 0.421910 1.026489 94 V 0.437070 1.045930 95 V 0.453421 0.954026 96 V 0.469589 1.011657 97 V 0.471721 0.990686 98 V 0.493234 1.337397 99 V 0.500107 1.022124 100 V 0.517315 1.488000 101 V 0.532820 1.361035 102 V 0.547143 0.865485 103 V 0.553915 1.029840 104 V 0.565699 1.934103 105 V 0.609526 2.053857 106 V 0.632464 1.425614 107 V 0.642010 1.469736 108 V 0.655539 1.833103 109 V 0.657220 1.125518 110 V 0.684410 1.577118 111 V 0.691135 1.258115 112 V 0.700843 1.706609 113 V 0.702795 1.477034 114 V 0.707629 1.330312 115 V 0.721422 1.508427 116 V 0.734217 1.838959 117 V 0.740318 1.332390 118 V 0.747127 1.574363 119 V 0.762239 1.803383 120 V 0.762673 1.382322 121 V 0.781155 1.606926 122 V 0.789837 1.597538 123 V 0.793088 1.592156 124 V 0.793954 1.638248 125 V 0.822612 1.443330 126 V 0.824184 1.764729 127 V 0.854213 1.864759 128 V 0.863512 1.644682 129 V 0.872531 1.962775 130 V 0.875032 1.568243 131 V 0.891542 1.613084 132 V 0.904759 1.430970 133 V 0.906798 1.859087 134 V 0.917947 1.788980 135 V 0.933895 1.982861 136 V 0.934815 1.396833 137 V 0.960107 2.247504 138 V 0.965807 1.469853 139 V 0.975320 1.892800 140 V 0.989667 1.632780 141 V 0.998196 1.915085 142 V 1.003507 1.501207 143 V 1.007894 1.895664 144 V 1.023763 2.013673 145 V 1.049376 2.338329 146 V 1.052677 2.186101 147 V 1.078689 2.190757 148 V 1.082352 1.632393 149 V 1.096184 2.144318 150 V 1.115800 2.297598 151 V 1.131897 1.712893 152 V 1.146079 1.671406 153 V 1.146997 1.799870 154 V 1.168510 2.216994 155 V 1.207786 1.942604 156 V 1.232308 1.665856 157 V 1.234438 2.000674 158 V 1.262588 1.859413 159 V 1.262716 1.750351 160 V 1.263959 1.926919 161 V 1.294865 1.982117 162 V 1.299933 1.829914 163 V 1.323884 1.926391 164 V 1.333785 2.404127 165 V 1.339974 2.292226 166 V 1.373283 2.317541 167 V 1.376240 2.235975 168 V 1.396155 2.612336 169 V 1.414262 2.252742 170 V 1.423558 2.074683 171 V 1.426897 2.386023 172 V 1.434330 2.357645 173 V 1.451805 1.952738 174 V 1.462061 2.242827 175 V 1.478796 2.166428 176 V 1.526979 2.553566 177 V 1.534386 2.721968 178 V 1.561919 2.590430 179 V 1.575401 2.613001 180 V 1.575426 2.289457 181 V 1.584130 2.537325 182 V 1.594785 2.104585 183 V 1.635206 2.760903 184 V 1.639266 2.612544 185 V 1.652169 2.514747 186 V 1.685425 2.109557 187 V 1.724280 2.721695 188 V 1.749680 2.959341 189 V 1.771589 2.253911 190 V 1.813715 2.782272 191 V 1.825496 2.374029 192 V 1.831944 3.069183 193 V 1.870607 3.130756 194 V 1.884736 3.266201 195 V 1.886664 2.910272 196 V 1.911861 2.334333 197 V 1.948254 3.156159 198 V 1.976293 3.422015 199 V 2.000126 3.103773 200 V 2.007449 2.548839 201 V 2.017017 3.616820 202 V 2.048621 2.691641 203 V 2.058862 3.212689 204 V 2.068035 3.032859 205 V 2.105879 2.891694 206 V 2.120742 3.289428 207 V 2.141979 2.744296 208 V 2.174780 3.019699 209 V 2.179729 2.734096 210 V 2.234318 2.821640 211 V 2.266997 3.459728 212 V 2.295630 2.974393 213 V 2.320141 3.436927 214 V 2.353598 3.010878 215 V 2.363816 3.473144 216 V 2.403990 2.933575 217 V 2.436077 3.712061 218 V 2.478231 3.947846 219 V 2.483136 3.513352 220 V 2.518523 3.208194 221 V 2.535885 3.980904 222 V 2.579902 3.915489 223 V 2.621546 4.095421 224 V 2.639402 3.996205 225 V 2.660062 3.169276 226 V 2.672567 4.145410 227 V 2.688968 4.006503 228 V 2.766257 4.081721 229 V 2.813529 3.924593 230 V 2.845050 4.127551 231 V 2.853866 3.731025 232 V 2.911780 4.092732 233 V 2.916094 3.936629 234 V 2.941043 4.058581 235 V 2.971967 4.161596 236 V 2.987736 4.087052 237 V 3.012241 4.240010 238 V 3.020686 6.280199 239 V 3.033227 4.336035 240 V 3.067700 4.134718 241 V 3.080502 4.260627 242 V 3.115497 6.269412 243 V 3.126977 4.291602 244 V 3.200586 4.480006 245 V 3.239245 6.347094 246 V 3.240536 4.922578 247 V 3.267066 6.312373 248 V 3.295936 6.302510 249 V 3.305839 6.261661 250 V 3.364930 5.004620 251 V 3.382296 4.926012 252 V 3.419429 4.894406 253 V 3.436594 5.343244 254 V 3.464758 5.320162 255 V 3.472801 5.613939 256 V 3.505027 6.357004 257 V 3.528197 5.731066 258 V 3.535820 5.202353 259 V 3.541346 5.815946 260 V 3.590659 5.637121 261 V 3.619968 5.121321 262 V 3.626124 5.544988 263 V 3.640820 5.059097 264 V 3.658241 5.009290 265 V 3.690750 5.152414 266 V 3.721049 5.729024 267 V 3.726618 5.079549 268 V 3.738880 5.091070 269 V 3.746917 5.741104 270 V 3.767319 5.624290 271 V 3.803808 6.211011 272 V 3.816969 5.904949 273 V 3.823167 5.243329 274 V 3.843441 6.382334 275 V 3.870516 6.528902 276 V 3.888413 6.253578 277 V 3.932331 5.332355 278 V 3.938301 6.396893 279 V 3.960788 5.357207 280 V 3.963741 6.317063 281 V 3.989921 5.387306 282 V 4.001502 5.389014 283 V 4.010549 6.793602 284 V 4.031146 6.000578 285 V 4.042534 6.162831 286 V 4.044745 5.399573 287 V 4.089536 6.935796 288 V 4.116708 6.327367 289 V 4.146098 5.560049 290 V 4.175128 6.280580 291 V 4.199311 6.261512 292 V 4.261076 6.342929 293 V 4.293410 6.039634 294 V 4.344809 6.686147 295 V 4.353760 6.621314 296 V 4.376495 6.283652 297 V 4.388260 6.791081 298 V 4.397482 6.456795 299 V 4.445600 6.103970 300 V 4.476272 6.503232 301 V 4.546144 6.273080 302 V 4.551695 6.399346 303 V 4.589454 6.394301 304 V 4.637694 6.530885 305 V 4.851244 7.091320 306 V 4.893397 7.220428 307 V 5.078981 7.335151 308 V 5.229343 7.903513 309 V 5.293872 8.322241 310 V 5.545514 11.968982 311 V 5.606255 12.012836 312 V 5.617016 12.001700 313 V 5.705775 8.543290 314 V 5.800362 11.938411 315 V 6.017366 12.091481 316 V 6.164734 12.104178 317 V 6.413527 12.352499 318 V 6.576848 12.489131 319 V 6.603903 12.469876 320 V 7.351492 10.202743 321 V 7.385652 10.286891 322 V 7.419097 10.276969 323 V 7.462601 10.378611 324 V 7.537845 10.441471 325 V 7.568904 10.449541 326 V 7.574292 10.489334 327 V 7.578487 10.483785 328 V 7.628246 10.547823 329 V 7.779728 10.658915 330 V 7.810042 10.670311 331 V 7.845145 10.765709 332 V 7.902999 10.908127 333 V 7.988745 10.936931 334 V 8.067917 11.049366 335 V 24.865844 60.384542 336 V 25.109426 60.433435 337 V 25.142614 60.487207 338 V 25.188712 60.488847 339 V 25.227011 60.504032 340 V 25.306711 60.583007 341 V 25.319385 60.582347 342 V 25.349595 60.590767 343 V 51.687546 123.786358 344 V 51.713198 123.784275 345 V 51.767427 123.777173 Total kinetic energy from orbitals= 5.316201164754D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/151946/Gau-22422.EIn" output file "/scratch/webmo-13362/151946/Gau-22422.EOu" message file "/scratch/webmo-13362/151946/Gau-22422.EMs" fchk file "/scratch/webmo-13362/151946/Gau-22422.EFC" mat. el file "/scratch/webmo-13362/151946/Gau-22422.EUF" Writing Wrt12E file "/scratch/webmo-13362/151946/Gau-22422.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 59685 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Vanillin NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy ------------------------------------------ 1 C 1 s Cor( 1s) 2.00000 2 C 1 s Val( 2s) 1.07537 3 C 1 s Ryd( 3s) 0.00145 4 C 1 s Ryd( 4s) 0.00003 5 C 1 s Ryd( 5s) 0.00001 6 C 1 px Val( 2p) 1.13199 7 C 1 px Ryd( 3p) 0.00218 8 C 1 px Ryd( 4p) 0.00025 9 C 1 px Ryd( 5p) 0.00006 10 C 1 py Val( 2p) 0.72010 11 C 1 py Ryd( 3p) 0.00280 12 C 1 py Ryd( 4p) 0.00014 13 C 1 py Ryd( 5p) 0.00009 14 C 1 pz Val( 2p) 1.14691 15 C 1 pz Ryd( 3p) 0.00033 16 C 1 pz Ryd( 4p) 0.00006 17 C 1 pz Ryd( 5p) 0.00005 18 C 1 dxy Ryd( 3d) 0.00152 19 C 1 dxy Ryd( 4d) 0.00008 20 C 1 dxz Ryd( 3d) 0.00110 21 C 1 dxz Ryd( 4d) 0.00001 22 C 1 dyz Ryd( 3d) 0.00265 23 C 1 dyz Ryd( 4d) 0.00003 24 C 1 dx2y2 Ryd( 3d) 0.00289 25 C 1 dx2y2 Ryd( 4d) 0.00010 26 C 1 dz2 Ryd( 3d) 0.00218 27 C 1 dz2 Ryd( 4d) 0.00003 28 O 2 s Cor( 1s) 2.00000 29 O 2 s Val( 2s) 1.59724 30 O 2 s Ryd( 3s) 0.00102 31 O 2 s Ryd( 4s) 0.00013 32 O 2 s Ryd( 5s) 0.00000 33 O 2 px Val( 2p) 1.53962 34 O 2 px Ryd( 3p) 0.00276 35 O 2 px Ryd( 4p) 0.00068 36 O 2 px Ryd( 5p) 0.00003 37 O 2 py Val( 2p) 1.58109 38 O 2 py Ryd( 3p) 0.00248 39 O 2 py Ryd( 4p) 0.00042 40 O 2 py Ryd( 5p) 0.00002 41 O 2 pz Val( 2p) 1.90448 42 O 2 pz Ryd( 3p) 0.00626 43 O 2 pz Ryd( 4p) 0.00019 44 O 2 pz Ryd( 5p) 0.00001 45 O 2 dxy Ryd( 3d) 0.00133 46 O 2 dxy Ryd( 4d) 0.00009 47 O 2 dxz Ryd( 3d) 0.00140 48 O 2 dxz Ryd( 4d) 0.00003 49 O 2 dyz Ryd( 3d) 0.00072 50 O 2 dyz Ryd( 4d) 0.00003 51 O 2 dx2y2 Ryd( 3d) 0.00547 52 O 2 dx2y2 Ryd( 4d) 0.00004 53 O 2 dz2 Ryd( 3d) 0.00233 54 O 2 dz2 Ryd( 4d) 0.00001 55 C 3 s Cor( 1s) 2.00000 56 C 3 s Val( 2s) 0.81932 57 C 3 s Ryd( 3s) 0.00076 58 C 3 s Ryd( 4s) 0.00017 59 C 3 s Ryd( 5s) 0.00002 60 C 3 px Val( 2p) 0.77477 61 C 3 px Ryd( 3p) 0.00743 62 C 3 px Ryd( 4p) 0.00050 63 C 3 px Ryd( 5p) 0.00019 64 C 3 py Val( 2p) 1.06935 65 C 3 py Ryd( 3p) 0.00323 66 C 3 py Ryd( 4p) 0.00033 67 C 3 py Ryd( 5p) 0.00026 68 C 3 pz Val( 2p) 1.03322 69 C 3 pz Ryd( 3p) 0.00160 70 C 3 pz Ryd( 4p) 0.00024 71 C 3 pz Ryd( 5p) 0.00008 72 C 3 dxy Ryd( 3d) 0.00181 73 C 3 dxy Ryd( 4d) 0.00088 74 C 3 dxz Ryd( 3d) 0.00221 75 C 3 dxz Ryd( 4d) 0.00022 76 C 3 dyz Ryd( 3d) 0.00068 77 C 3 dyz Ryd( 4d) 0.00002 78 C 3 dx2y2 Ryd( 3d) 0.00201 79 C 3 dx2y2 Ryd( 4d) 0.00106 80 C 3 dz2 Ryd( 3d) 0.00148 81 C 3 dz2 Ryd( 4d) 0.00015 82 C 4 s Cor( 1s) 2.00000 83 C 4 s Val( 2s) 0.93410 84 C 4 s Ryd( 3s) 0.00080 85 C 4 s Ryd( 4s) 0.00009 86 C 4 s Ryd( 5s) 0.00002 87 C 4 px Val( 2p) 1.07282 88 C 4 px Ryd( 3p) 0.00318 89 C 4 px Ryd( 4p) 0.00030 90 C 4 px Ryd( 5p) 0.00020 91 C 4 py Val( 2p) 1.16552 92 C 4 py Ryd( 3p) 0.00473 93 C 4 py Ryd( 4p) 0.00046 94 C 4 py Ryd( 5p) 0.00007 95 C 4 pz Val( 2p) 1.01842 96 C 4 pz Ryd( 3p) 0.00213 97 C 4 pz Ryd( 4p) 0.00031 98 C 4 pz Ryd( 5p) 0.00004 99 C 4 dxy Ryd( 3d) 0.00238 100 C 4 dxy Ryd( 4d) 0.00035 101 C 4 dxz Ryd( 3d) 0.00073 102 C 4 dxz Ryd( 4d) 0.00006 103 C 4 dyz Ryd( 3d) 0.00107 104 C 4 dyz Ryd( 4d) 0.00002 105 C 4 dx2y2 Ryd( 3d) 0.00166 106 C 4 dx2y2 Ryd( 4d) 0.00070 107 C 4 dz2 Ryd( 3d) 0.00210 108 C 4 dz2 Ryd( 4d) 0.00003 109 C 5 s Cor( 1s) 2.00000 110 C 5 s Val( 2s) 0.90634 111 C 5 s Ryd( 3s) 0.00070 112 C 5 s Ryd( 4s) 0.00022 113 C 5 s Ryd( 5s) 0.00001 114 C 5 px Val( 2p) 1.08180 115 C 5 px Ryd( 3p) 0.00751 116 C 5 px Ryd( 4p) 0.00027 117 C 5 px Ryd( 5p) 0.00017 118 C 5 py Val( 2p) 1.10813 119 C 5 py Ryd( 3p) 0.00440 120 C 5 py Ryd( 4p) 0.00021 121 C 5 py Ryd( 5p) 0.00013 122 C 5 pz Val( 2p) 1.10357 123 C 5 pz Ryd( 3p) 0.00220 124 C 5 pz Ryd( 5p) 0.00006 125 C 5 pz Ryd( 4p) 0.00007 126 C 5 dxy Ryd( 3d) 0.00159 127 C 5 dxy Ryd( 4d) 0.00099 128 C 5 dxz Ryd( 3d) 0.00042 129 C 5 dxz Ryd( 4d) 0.00005 130 C 5 dyz Ryd( 3d) 0.00033 131 C 5 dyz Ryd( 4d) 0.00011 132 C 5 dx2y2 Ryd( 3d) 0.00150 133 C 5 dx2y2 Ryd( 4d) 0.00089 134 C 5 dz2 Ryd( 3d) 0.00158 135 C 5 dz2 Ryd( 4d) 0.00005 136 C 6 s Cor( 1s) 2.00000 137 C 6 s Val( 2s) 0.93908 138 C 6 s Ryd( 3s) 0.00095 139 C 6 s Ryd( 4s) 0.00007 140 C 6 s Ryd( 5s) 0.00001 141 C 6 px Val( 2p) 1.17021 142 C 6 px Ryd( 3p) 0.00605 143 C 6 px Ryd( 4p) 0.00031 144 C 6 px Ryd( 5p) 0.00006 145 C 6 py Val( 2p) 1.05370 146 C 6 py Ryd( 3p) 0.00507 147 C 6 py Ryd( 5p) 0.00014 148 C 6 py Ryd( 4p) 0.00017 149 C 6 pz Val( 2p) 0.92707 150 C 6 pz Ryd( 3p) 0.00180 151 C 6 pz Ryd( 4p) 0.00036 152 C 6 pz Ryd( 5p) 0.00002 153 C 6 dxy Ryd( 3d) 0.00236 154 C 6 dxy Ryd( 4d) 0.00042 155 C 6 dxz Ryd( 3d) 0.00093 156 C 6 dxz Ryd( 4d) 0.00001 157 C 6 dyz Ryd( 3d) 0.00041 158 C 6 dyz Ryd( 4d) 0.00011 159 C 6 dx2y2 Ryd( 3d) 0.00192 160 C 6 dx2y2 Ryd( 4d) 0.00067 161 C 6 dz2 Ryd( 3d) 0.00203 162 C 6 dz2 Ryd( 4d) 0.00004 163 C 7 s Cor( 1s) 2.00000 164 C 7 s Val( 2s) 0.94685 165 C 7 s Ryd( 3s) 0.00106 166 C 7 s Ryd( 4s) 0.00004 167 C 7 s Ryd( 5s) 0.00001 168 C 7 px Val( 2p) 1.05230 169 C 7 px Ryd( 3p) 0.00505 170 C 7 px Ryd( 5p) 0.00014 171 C 7 px Ryd( 4p) 0.00014 172 C 7 py Val( 2p) 1.17923 173 C 7 py Ryd( 3p) 0.00590 174 C 7 py Ryd( 4p) 0.00026 175 C 7 py Ryd( 5p) 0.00007 176 C 7 pz Val( 2p) 1.04657 177 C 7 pz Ryd( 3p) 0.00243 178 C 7 pz Ryd( 4p) 0.00034 179 C 7 pz Ryd( 5p) 0.00002 180 C 7 dxy Ryd( 3d) 0.00241 181 C 7 dxy Ryd( 4d) 0.00032 182 C 7 dxz Ryd( 3d) 0.00061 183 C 7 dxz Ryd( 4d) 0.00005 184 C 7 dyz Ryd( 3d) 0.00135 185 C 7 dyz Ryd( 4d) 0.00005 186 C 7 dx2y2 Ryd( 3d) 0.00210 187 C 7 dx2y2 Ryd( 4d) 0.00073 188 C 7 dz2 Ryd( 3d) 0.00206 189 C 7 dz2 Ryd( 4d) 0.00003 190 C 8 s Cor( 1s) 2.00000 191 C 8 s Val( 2s) 0.82711 192 C 8 s Ryd( 3s) 0.00094 193 C 8 s Ryd( 4s) 0.00019 194 C 8 s Ryd( 5s) 0.00002 195 C 8 px Val( 2p) 0.92738 196 C 8 px Ryd( 3p) 0.00460 197 C 8 px Ryd( 4p) 0.00027 198 C 8 px Ryd( 5p) 0.00021 199 C 8 py Val( 2p) 0.92126 200 C 8 py Ryd( 3p) 0.00784 201 C 8 py Ryd( 4p) 0.00047 202 C 8 py Ryd( 5p) 0.00013 203 C 8 pz Val( 2p) 0.91892 204 C 8 pz Ryd( 3p) 0.00138 205 C 8 pz Ryd( 4p) 0.00029 206 C 8 pz Ryd( 5p) 0.00007 207 C 8 dxy Ryd( 3d) 0.00173 208 C 8 dxy Ryd( 4d) 0.00126 209 C 8 dxz Ryd( 3d) 0.00204 210 C 8 dxz Ryd( 4d) 0.00008 211 C 8 dyz Ryd( 3d) 0.00155 212 C 8 dyz Ryd( 4d) 0.00014 213 C 8 dx2y2 Ryd( 3d) 0.00219 214 C 8 dx2y2 Ryd( 4d) 0.00059 215 C 8 dz2 Ryd( 3d) 0.00162 216 C 8 dz2 Ryd( 4d) 0.00017 217 O 9 s Cor( 1s) 2.00000 218 O 9 s Val( 2s) 1.65523 219 O 9 s Ryd( 3s) 0.00014 220 O 9 s Ryd( 4s) 0.00004 221 O 9 s Ryd( 5s) 0.00000 222 O 9 px Val( 2p) 1.43967 223 O 9 px Ryd( 3p) 0.00198 224 O 9 px Ryd( 4p) 0.00014 225 O 9 px Ryd( 5p) 0.00001 226 O 9 py Val( 2p) 1.71363 227 O 9 py Ryd( 3p) 0.00153 228 O 9 py Ryd( 4p) 0.00025 229 O 9 py Ryd( 5p) 0.00002 230 O 9 pz Val( 2p) 1.90156 231 O 9 pz Ryd( 3p) 0.00436 232 O 9 pz Ryd( 4p) 0.00006 233 O 9 pz Ryd( 5p) 0.00002 234 O 9 dxy Ryd( 3d) 0.00779 235 O 9 dxy Ryd( 4d) 0.00002 236 O 9 dxz Ryd( 3d) 0.00010 237 O 9 dxz Ryd( 4d) 0.00001 238 O 9 dyz Ryd( 3d) 0.00355 239 O 9 dyz Ryd( 4d) 0.00002 240 O 9 dx2y2 Ryd( 3d) 0.00201 241 O 9 dx2y2 Ryd( 4d) 0.00006 242 O 9 dz2 Ryd( 3d) 0.00315 243 O 9 dz2 Ryd( 4d) 0.00001 244 H 10 s Val( 1s) 0.49462 245 H 10 s Ryd( 2s) 0.00074 246 H 10 s Ryd( 3s) 0.00015 247 H 10 px Ryd( 2p) 0.00063 248 H 10 py Ryd( 2p) 0.00041 249 H 10 pz Ryd( 2p) 0.00079 250 H 11 s Val( 1s) 0.78283 251 H 11 s Ryd( 2s) 0.00089 252 H 11 s Ryd( 3s) 0.00011 253 H 11 px Ryd( 2p) 0.00012 254 H 11 py Ryd( 2p) 0.00120 255 H 11 pz Ryd( 2p) 0.00007 256 H 12 s Val( 1s) 0.77370 257 H 12 s Ryd( 2s) 0.00085 258 H 12 s Ryd( 3s) 0.00014 259 H 12 px Ryd( 2p) 0.00123 260 H 12 py Ryd( 2p) 0.00016 261 H 12 pz Ryd( 2p) 0.00006 262 C 13 s Cor( 1s) 2.00000 263 C 13 s Val( 2s) 0.90016 264 C 13 s Ryd( 3s) 0.00760 265 C 13 s Ryd( 4s) 0.00007 266 C 13 s Ryd( 5s) 0.00002 267 C 13 px Val( 2p) 0.81997 268 C 13 px Ryd( 3p) 0.01451 269 C 13 px Ryd( 5p) 0.00013 270 C 13 px Ryd( 4p) 0.00019 271 C 13 py Val( 2p) 1.04520 272 C 13 py Ryd( 3p) 0.00227 273 C 13 py Ryd( 4p) 0.00017 274 C 13 py Ryd( 5p) 0.00010 275 C 13 pz Val( 2p) 0.64417 276 C 13 pz Ryd( 3p) 0.00139 277 C 13 pz Ryd( 4p) 0.00009 278 C 13 pz Ryd( 5p) 0.00005 279 C 13 dxy Ryd( 3d) 0.00455 280 C 13 dxy Ryd( 4d) 0.00024 281 C 13 dxz Ryd( 3d) 0.00279 282 C 13 dxz Ryd( 4d) 0.00009 283 C 13 dyz Ryd( 3d) 0.00029 284 C 13 dyz Ryd( 4d) 0.00002 285 C 13 dx2y2 Ryd( 3d) 0.00199 286 C 13 dx2y2 Ryd( 4d) 0.00054 287 C 13 dz2 Ryd( 3d) 0.00102 288 C 13 dz2 Ryd( 4d) 0.00009 289 O 14 s Cor( 1s) 2.00000 290 O 14 s Val( 2s) 1.70482 291 O 14 s Ryd( 3s) 0.00041 292 O 14 s Ryd( 4s) 0.00004 293 O 14 s Ryd( 5s) 0.00000 294 O 14 px Val( 2p) 1.59186 295 O 14 px Ryd( 3p) 0.00065 296 O 14 px Ryd( 4p) 0.00024 297 O 14 px Ryd( 5p) 0.00002 298 O 14 py Val( 2p) 1.89296 299 O 14 py Ryd( 3p) 0.00345 300 O 14 py Ryd( 4p) 0.00004 301 O 14 py Ryd( 5p) 0.00001 302 O 14 pz Val( 2p) 1.42469 303 O 14 pz Ryd( 3p) 0.00073 304 O 14 pz Ryd( 4p) 0.00003 305 O 14 pz Ryd( 5p) 0.00001 306 O 14 dxy Ryd( 3d) 0.00541 307 O 14 dxy Ryd( 4d) 0.00007 308 O 14 dxz Ryd( 3d) 0.00583 309 O 14 dxz Ryd( 4d) 0.00000 310 O 14 dyz Ryd( 3d) 0.00024 311 O 14 dyz Ryd( 4d) 0.00000 312 O 14 dx2y2 Ryd( 3d) 0.00674 313 O 14 dx2y2 Ryd( 4d) 0.00002 314 O 14 dz2 Ryd( 3d) 0.00209 315 O 14 dz2 Ryd( 4d) 0.00000 316 H 15 s Val( 1s) 0.90241 317 H 15 s Ryd( 2s) 0.00148 318 H 15 s Ryd( 3s) 0.00004 319 H 15 px Ryd( 2p) 0.00013 320 H 15 py Ryd( 2p) 0.00170 321 H 15 pz Ryd( 2p) 0.00002 322 H 16 s Val( 1s) 0.79208 323 H 16 s Ryd( 2s) 0.00079 324 H 16 s Ryd( 3s) 0.00016 325 H 16 px Ryd( 2p) 0.00011 326 H 16 py Ryd( 2p) 0.00127 327 H 16 pz Ryd( 2p) 0.00011 328 H 17 s Val( 1s) 0.82928 329 H 17 s Ryd( 2s) 0.00024 330 H 17 s Ryd( 3s) 0.00002 331 H 17 px Ryd( 2p) 0.00123 332 H 17 py Ryd( 2p) 0.00001 333 H 17 pz Ryd( 2p) 0.00002 334 H 18 s Val( 1s) 0.84923 335 H 18 s Ryd( 2s) 0.00086 336 H 18 s Ryd( 3s) 0.00005 337 H 18 px Ryd( 2p) 0.00012 338 H 18 py Ryd( 2p) 0.00021 339 H 18 pz Ryd( 2p) 0.00071 340 H 19 s Val( 1s) 0.84923 341 H 19 s Ryd( 2s) 0.00086 342 H 19 s Ryd( 3s) 0.00005 343 H 19 px Ryd( 2p) 0.00012 344 H 19 py Ryd( 2p) 0.00021 345 H 19 pz Ryd( 2p) 0.00071 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.09239 2.00000 4.07437 0.01802 6.09239 O 2 -0.64788 2.00000 6.62243 0.02546 8.64788 C 3 0.27801 2.00000 3.69666 0.02534 5.72199 C 4 -0.21228 2.00000 4.19085 0.02143 6.21228 C 5 -0.22331 2.00000 4.19983 0.02347 6.22331 C 6 -0.11400 2.00000 4.09006 0.02394 6.11400 C 7 -0.25013 2.00000 4.22495 0.02518 6.25013 C 8 0.37757 2.00000 3.59466 0.02777 5.62243 O 9 -0.73537 2.00000 6.71010 0.02528 8.73537 H 10 0.50265 0.00000 0.49462 0.00272 0.49735 H 11 0.21479 0.00000 0.78283 0.00239 0.78521 H 12 0.22386 0.00000 0.77370 0.00244 0.77614 C 13 0.55231 2.00000 3.40950 0.03819 5.44769 O 14 -0.64037 2.00000 6.61432 0.02605 8.64037 H 15 0.09422 0.00000 0.90241 0.00336 0.90578 H 16 0.20548 0.00000 0.79208 0.00244 0.79452 H 17 0.16920 0.00000 0.82928 0.00152 0.83080 H 18 0.14882 0.00000 0.84923 0.00196 0.85118 H 19 0.14882 0.00000 0.84923 0.00196 0.85118 ==================================================================== * Total * 0.00000 21.99998 57.70110 0.29891 80.00000 Natural Population --------------------------------------------------------- Core 21.99998 ( 99.9999% of 22) Valence 57.70110 ( 99.4847% of 58) Natural Minimal Basis 79.70109 ( 99.6264% of 80) Natural Rydberg Basis 0.29891 ( 0.3736% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.08)2p( 3.00)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.60)2p( 5.03)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.82)2p( 2.88)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.93)2p( 3.26)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.91)2p( 3.29)3p( 0.01)3d( 0.01) C 6 [core]2s( 0.94)2p( 3.15)3p( 0.01)3d( 0.01) C 7 [core]2s( 0.95)2p( 3.28)3p( 0.01)3d( 0.01) C 8 [core]2s( 0.83)2p( 2.77)3p( 0.01)3d( 0.01) O 9 [core]2s( 1.66)2p( 5.05)3p( 0.01)3d( 0.02) H 10 1s( 0.49) H 11 1s( 0.78) H 12 1s( 0.77) C 13 [core]2s( 0.90)2p( 2.51)3s( 0.01)3p( 0.02)3d( 0.01) O 14 [core]2s( 1.70)2p( 4.91)3d( 0.02) H 15 1s( 0.90) H 16 1s( 0.79) H 17 1s( 0.83) H 18 1s( 0.85) H 19 1s( 0.85) Fock matrix unavailable for this density; can't print NAO Fock matrix NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 76.56057 3.43943 11 20 0 9 3 3 2 2 1.70 77.22760 2.77240 11 21 0 8 2 3 3 2 1.67 77.22760 2.77240 11 21 0 8 2 3 4 2 1.66 77.84295 2.15705 11 22 0 7 1 3 5 2 1.65 77.84295 2.15705 11 22 0 7 1 3 6 2 1.62 78.35747 1.64253 11 23 0 6 0 3 7 2 1.56 78.35747 1.64253 11 23 0 6 0 3 8 2 1.52 78.35747 1.64253 11 23 0 6 0 3 9 2 1.50 77.87079 2.12921 11 22 0 7 0 4 10 2 1.45 77.87079 2.12921 11 22 0 7 0 4 11 2 1.43 77.31390 2.68610 11 21 0 8 0 5 12 2 1.42 77.31390 2.68610 11 21 0 8 0 5 13 2 1.40 76.71368 3.28632 11 20 0 9 0 6 14 2 1.62 78.35747 1.64253 11 23 0 6 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99998 (100.000% of 22) Valence Lewis 56.35749 ( 97.168% of 58) ================== ============================= Total Lewis 78.35747 ( 97.947% of 80) ----------------------------------------------------- Valence non-Lewis 1.49662 ( 1.871% of 80) Rydberg non-Lewis 0.14590 ( 0.182% of 80) ================== ============================= Total non-Lewis 1.64253 ( 2.053% of 80) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) O 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.96909) LP ( 1) O 2 s( 37.84%)p 1.64( 62.08%)d 0.00( 0.08%) 0.0000 0.6150 0.0130 -0.0025 0.0002 -0.5428 -0.0016 0.0053 -0.0029 -0.5709 -0.0101 -0.0006 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0247 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0001 0.0146 0.0002 13. (1.90664) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0051 -0.0071 -0.0024 0.0000 0.0000 0.0262 -0.0014 0.0190 -0.0010 0.0000 0.0000 0.0000 0.0000 14. (1.98331) LP ( 1) O 9 s( 44.29%)p 1.26( 55.60%)d 0.00( 0.11%) 0.0000 0.6655 0.0002 0.0025 0.0002 0.0347 0.0058 -0.0011 0.0003 -0.7448 -0.0016 0.0026 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0292 -0.0017 0.0164 0.0003 15. (1.90566) LP ( 2) O 9 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0167 -0.0027 -0.0025 0.0000 0.0000 0.0017 0.0001 0.0431 -0.0017 0.0000 0.0000 0.0000 0.0000 16. (1.98602) LP ( 1) O 14 s( 58.67%)p 0.70( 41.23%)d 0.00( 0.10%) 0.0000 0.7659 0.0062 -0.0005 0.0000 0.6320 -0.0067 0.0048 0.0024 -0.1128 0.0038 0.0025 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0100 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0269 -0.0005 0.0141 0.0001 17. (1.91139) LP ( 2) O 14 s( 0.02%)p99.99( 99.73%)d15.96( 0.25%) 0.0000 0.0118 0.0000 0.0044 -0.0001 -0.1893 -0.0029 0.0007 0.0000 -0.9805 -0.0095 0.0012 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0477 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0164 -0.0004 -0.0010 0.0001 18. (1.99240) BD ( 1) C 1- O 2 ( 29.80%) 0.5459* C 1 s( 20.72%)p 3.81( 78.91%)d 0.02( 0.37%) 0.0000 0.4538 -0.0355 -0.0014 -0.0007 0.2685 0.0145 -0.0060 -0.0024 -0.8450 0.0514 0.0080 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0361 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0349 0.0119 -0.0315 0.0037 ( 70.20%) 0.8378* O 2 s( 29.05%)p 2.43( 70.68%)d 0.01( 0.26%) 0.0000 0.5387 -0.0179 0.0004 0.0001 -0.2381 0.0308 -0.0006 -0.0014 0.8056 0.0012 0.0102 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0440 -0.0018 -0.0266 0.0018 19. (1.99370) BD ( 1) C 1- H 17 ( 58.54%) 0.7651* C 1 s( 25.93%)p 2.85( 73.86%)d 0.01( 0.21%) 0.0000 0.5092 -0.0051 0.0038 -0.0003 -0.8592 -0.0142 -0.0116 -0.0034 -0.0006 -0.0012 0.0046 0.0011 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0421 0.0023 -0.0164 0.0024 ( 41.46%) 0.6439* H 17 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0002 0.0001 0.0375 -0.0015 0.0000 20. (1.99542) BD ( 1) C 1- H 18 ( 57.81%) 0.7603* C 1 s( 26.71%)p 2.74( 73.07%)d 0.01( 0.22%) 0.0000 0.5167 0.0111 -0.0015 0.0003 0.3053 0.0164 -0.0028 -0.0034 0.3722 -0.0093 0.0005 0.0009 0.7061 0.0024 -0.0024 -0.0007 0.0153 0.0025 0.0211 0.0003 0.0308 0.0020 0.0011 0.0004 0.0231 -0.0006 ( 42.19%) 0.6496* H 18 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0025 0.0001 -0.0095 -0.0153 -0.0278 21. (1.99542) BD ( 1) C 1- H 19 ( 57.81%) 0.7603* C 1 s( 26.71%)p 2.74( 73.07%)d 0.01( 0.22%) 0.0000 0.5167 0.0111 -0.0015 0.0003 0.3053 0.0164 -0.0028 -0.0034 0.3722 -0.0093 0.0005 0.0009 -0.7061 -0.0024 0.0024 0.0007 0.0153 0.0025 -0.0211 -0.0003 -0.0308 -0.0020 0.0011 0.0004 0.0231 -0.0006 ( 42.19%) 0.6496* H 19 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0025 0.0001 -0.0095 -0.0153 0.0278 22. (1.99188) BD ( 1) O 2- C 3 ( 67.97%) 0.8244* O 2 s( 33.09%)p 2.01( 66.66%)d 0.01( 0.26%) 0.0000 0.5752 -0.0033 0.0029 -0.0004 0.8033 -0.0105 0.0061 -0.0013 -0.1452 0.0073 -0.0038 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0440 0.0027 -0.0252 0.0001 ( 32.03%) 0.5660* C 3 s( 25.02%)p 2.99( 74.76%)d 0.01( 0.23%) 0.0000 0.5000 -0.0133 0.0020 -0.0009 -0.8363 -0.0446 -0.0061 -0.0048 0.2148 -0.0050 0.0035 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0178 0.0047 0.0000 0.0000 0.0000 0.0000 0.0253 -0.0245 -0.0256 0.0047 23. (1.97809) BD ( 1) C 3- C 4 ( 50.53%) 0.7108* C 3 s( 39.66%)p 1.52( 60.20%)d 0.00( 0.14%) 0.0000 0.6298 0.0007 -0.0026 -0.0002 0.5236 -0.0074 0.0083 -0.0013 0.5721 0.0171 0.0000 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0294 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0015 -0.0215 -0.0032 ( 49.47%) 0.7034* C 4 s( 34.87%)p 1.86( 64.90%)d 0.01( 0.23%) 0.0000 0.5904 -0.0120 -0.0002 -0.0019 -0.6157 0.0319 -0.0006 -0.0031 -0.5183 -0.0106 -0.0112 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0356 -0.0093 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0035 -0.0298 -0.0019 24. (1.70230) BD ( 2) C 3- C 4 ( 50.55%) 0.7110* C 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0230 -0.0060 -0.0051 0.0000 0.0000 0.0358 0.0077 0.0012 -0.0040 0.0000 0.0000 0.0000 0.0000 ( 49.45%) 0.7032* C 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0291 -0.0109 -0.0029 0.0000 0.0000 -0.0098 -0.0029 -0.0336 0.0019 0.0000 0.0000 0.0000 0.0000 25. (1.97426) BD ( 1) C 3- C 8 ( 50.36%) 0.7096* C 3 s( 34.96%)p 1.86( 64.86%)d 0.01( 0.19%) 0.0000 0.5912 0.0057 0.0010 0.0009 0.1518 -0.0311 0.0072 -0.0014 -0.7902 -0.0006 -0.0030 0.0048 0.0000 0.0000 0.0000 0.0000 -0.0145 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0341 0.0059 -0.0213 -0.0026 ( 49.64%) 0.7046* C 8 s( 35.78%)p 1.79( 64.04%)d 0.00( 0.17%) 0.0000 0.5981 0.0084 -0.0029 -0.0005 -0.2261 -0.0155 0.0023 0.0003 0.7675 -0.0037 0.0088 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0299 0.0056 -0.0208 -0.0017 26. (1.97397) BD ( 1) C 4- C 5 ( 49.82%) 0.7058* C 4 s( 36.49%)p 1.74( 63.32%)d 0.01( 0.20%) 0.0000 0.6040 -0.0086 0.0008 0.0013 0.7640 -0.0195 -0.0045 0.0046 -0.2202 -0.0210 -0.0089 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0247 0.0035 0.0000 0.0000 0.0000 0.0000 0.0207 0.0089 -0.0292 -0.0017 ( 50.18%) 0.7084* C 5 s( 34.28%)p 1.91( 65.58%)d 0.00( 0.14%) 0.0000 0.5854 -0.0066 0.0002 0.0012 -0.7690 -0.0060 0.0013 -0.0069 0.2528 0.0209 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.0096 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0111 -0.0253 0.0015 27. (1.98062) BD ( 1) C 4- H 16 ( 60.29%) 0.7765* C 4 s( 28.42%)p 2.52( 71.49%)d 0.00( 0.09%) 0.0000 0.5328 0.0173 -0.0014 0.0003 -0.1838 -0.0009 0.0010 -0.0004 0.8253 -0.0027 0.0030 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0158 -0.0100 -0.0210 -0.0017 ( 39.71%) 0.6302* H 16 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0016 0.0010 0.0074 -0.0370 0.0000 28. (1.97481) BD ( 1) C 5- C 6 ( 51.48%) 0.7175* C 5 s( 35.25%)p 1.83( 64.62%)d 0.00( 0.12%) 0.0000 0.5937 -0.0052 -0.0004 0.0000 0.1956 0.0210 0.0040 -0.0006 -0.7793 -0.0102 0.0017 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0077 0.0000 0.0000 0.0000 0.0000 -0.0221 0.0117 -0.0226 0.0003 ( 48.52%) 0.6965* C 6 s( 35.45%)p 1.81( 64.32%)d 0.01( 0.23%) 0.0000 0.5954 -0.0057 -0.0032 -0.0008 -0.1554 0.0250 -0.0068 -0.0010 0.7861 0.0201 0.0074 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0242 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0087 -0.0298 0.0021 29. (1.65550) BD ( 2) C 5- C 6 ( 56.89%) 0.7543* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0306 -0.0006 -0.0066 0.0000 0.0000 -0.0022 -0.0010 -0.0075 0.0067 0.0000 0.0000 0.0000 0.0000 ( 43.11%) 0.6566* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0182 -0.0086 -0.0034 0.0000 0.0000 -0.0232 0.0013 0.0180 0.0051 0.0000 0.0000 0.0000 0.0000 30. (1.98358) BD ( 1) C 5- C 13 ( 53.12%) 0.7288* C 5 s( 30.30%)p 2.30( 69.58%)d 0.00( 0.12%) 0.0000 0.5504 0.0075 -0.0008 -0.0014 0.6072 0.0021 0.0035 -0.0009 0.5720 0.0045 -0.0004 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0247 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0005 -0.0211 0.0019 ( 46.88%) 0.6847* C 13 s( 37.36%)p 1.67( 62.40%)d 0.01( 0.25%) 0.0000 0.6112 -0.0011 -0.0040 -0.0008 -0.5484 -0.0059 0.0042 -0.0032 -0.5684 -0.0054 0.0000 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0445 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.0030 -0.0202 -0.0039 31. (1.97750) BD ( 1) C 6- C 7 ( 49.59%) 0.7042* C 6 s( 35.69%)p 1.80( 64.08%)d 0.01( 0.24%) 0.0000 0.5971 -0.0174 0.0012 0.0010 -0.5663 0.0166 -0.0113 -0.0017 -0.5635 -0.0467 0.0006 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0348 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0022 -0.0304 0.0030 ( 50.41%) 0.7100* C 7 s( 36.80%)p 1.71( 62.97%)d 0.01( 0.23%) 0.0000 0.6064 -0.0173 0.0000 -0.0005 0.5996 0.0435 0.0002 0.0009 0.5175 -0.0170 0.0111 0.0024 0.0000 0.0000 0.0000 0.0000 0.0354 0.0093 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0036 -0.0298 0.0016 32. (1.98238) BD ( 1) C 6- H 12 ( 61.24%) 0.7826* C 6 s( 28.64%)p 2.49( 71.28%)d 0.00( 0.08%) 0.0000 0.5348 0.0191 0.0021 -0.0001 0.8078 -0.0042 0.0014 -0.0007 -0.2454 0.0017 0.0015 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0099 0.0054 0.0000 0.0000 0.0000 0.0000 0.0169 0.0087 -0.0180 0.0006 ( 38.76%) 0.6226* H 12 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0009 -0.0010 -0.0366 0.0084 0.0000 33. (1.97759) BD ( 1) C 7- C 8 ( 48.97%) 0.6998* C 7 s( 34.32%)p 1.91( 65.43%)d 0.01( 0.25%) 0.0000 0.5858 -0.0058 -0.0006 0.0013 -0.7780 -0.0314 -0.0062 -0.0028 0.2168 -0.0283 0.0092 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0268 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0284 0.0091 -0.0293 0.0007 ( 51.03%) 0.7144* C 8 s( 38.03%)p 1.63( 61.83%)d 0.00( 0.14%) 0.0000 0.6167 0.0029 0.0017 0.0011 0.7399 -0.0126 0.0066 -0.0048 -0.2632 -0.0359 0.0043 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0191 0.0059 0.0000 0.0000 0.0000 0.0000 0.0243 -0.0064 -0.0194 -0.0007 34. (1.62890) BD ( 2) C 7- C 8 ( 55.00%) 0.7416* C 7 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0362 -0.0127 -0.0019 0.0000 0.0000 -0.0186 -0.0008 0.0355 -0.0051 0.0000 0.0000 0.0000 0.0000 ( 45.00%) 0.6708* C 8 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0329 -0.0133 0.0028 0.0000 0.0000 0.0356 0.0052 0.0207 0.0111 0.0000 0.0000 0.0000 0.0000 35. (1.98270) BD ( 1) C 7- H 11 ( 60.77%) 0.7796* C 7 s( 28.64%)p 2.49( 71.28%)d 0.00( 0.08%) 0.0000 0.5348 0.0199 0.0010 -0.0004 0.1721 0.0047 -0.0005 0.0005 -0.8265 0.0012 -0.0021 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0105 -0.0190 0.0009 ( 39.23%) 0.6263* H 11 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0004 -0.0010 -0.0060 0.0358 0.0000 36. (1.99412) BD ( 1) C 8- O 9 ( 33.14%) 0.5757* C 8 s( 25.77%)p 2.87( 74.01%)d 0.01( 0.23%) 0.0000 0.5072 -0.0201 0.0013 -0.0009 -0.6321 -0.0203 -0.0040 -0.0002 -0.5814 -0.0438 -0.0023 0.0068 0.0000 0.0000 0.0000 0.0000 0.0249 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0113 0.0039 -0.0286 0.0020 ( 66.86%) 0.8177* O 9 s( 34.14%)p 1.92( 65.54%)d 0.01( 0.32%) 0.0000 0.5843 0.0028 -0.0028 -0.0006 0.5951 -0.0094 -0.0014 -0.0001 0.5487 0.0004 0.0060 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0465 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0008 -0.0295 -0.0004 37. (1.98836) BD ( 1) O 9- H 10 ( 75.43%) 0.8685* O 9 s( 21.49%)p 3.63( 78.09%)d 0.02( 0.41%) 0.0000 0.4636 -0.0034 -0.0015 0.0001 -0.7991 0.0256 -0.0015 -0.0025 0.3763 0.0085 0.0082 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0565 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0025 0.0026 -0.0307 0.0015 ( 24.57%) 0.4957* H 10 s( 99.85%)p 0.00( 0.15%) 0.9993 -0.0038 -0.0006 0.0339 -0.0173 0.0000 38. (1.99546) BD ( 1) C 13- O 14 ( 34.52%) 0.5876* C 13 s( 32.97%)p 2.03( 66.80%)d 0.01( 0.23%) 0.0000 0.5704 -0.0659 0.0040 -0.0012 0.7977 0.0810 -0.0003 0.0001 -0.1578 -0.0134 0.0022 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0049 0.0000 0.0000 0.0000 0.0000 0.0344 -0.0149 -0.0221 0.0056 ( 65.48%) 0.8092* O 14 s( 41.27%)p 1.41( 58.17%)d 0.01( 0.55%) 0.0000 0.6423 -0.0114 0.0007 0.0000 -0.7473 0.0125 -0.0031 0.0012 0.1519 -0.0069 -0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0605 0.0017 -0.0359 -0.0012 39. (1.98768) BD ( 2) C 13- O 14 ( 29.34%) 0.5417* C 13 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0457 0.0111 -0.0077 0.0000 0.0000 0.0591 0.0021 -0.0148 -0.0009 0.0000 0.0000 0.0000 0.0000 ( 70.66%) 0.8406* O 14 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0000 -0.0041 -0.0028 0.0000 0.0000 -0.0641 -0.0005 0.0121 0.0001 0.0000 0.0000 0.0000 0.0000 40. (1.98874) BD ( 1) C 13- H 15 ( 55.98%) 0.7482* C 13 s( 29.82%)p 2.35( 69.99%)d 0.01( 0.19%) 0.0000 0.5445 0.0412 0.0011 0.0013 -0.2289 0.0237 -0.0013 -0.0049 0.8043 0.0119 -0.0023 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0297 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0277 0.0017 -0.0146 -0.0031 ( 44.02%) 0.6635* H 15 s( 99.83%)p 0.00( 0.17%) 0.9992 -0.0059 -0.0006 0.0093 -0.0397 0.0000 ---------------- non-Lewis ---------------------------------------------------- 41. (0.00640) BD*( 1) C 1- O 2 ( 70.20%) 0.8378* C 1 s( 20.72%)p 3.81( 78.91%)d 0.02( 0.37%) 0.0000 0.4538 -0.0355 -0.0014 -0.0007 0.2685 0.0145 -0.0060 -0.0024 -0.8450 0.0514 0.0080 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0361 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0349 0.0119 -0.0315 0.0037 ( 29.80%) -0.5459* O 2 s( 29.05%)p 2.43( 70.68%)d 0.01( 0.26%) 0.0000 0.5387 -0.0179 0.0004 0.0001 -0.2381 0.0308 -0.0006 -0.0014 0.8056 0.0012 0.0102 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0440 -0.0018 -0.0266 0.0018 42. (0.00680) BD*( 1) C 1- H 17 ( 41.46%) 0.6439* C 1 s( 25.93%)p 2.85( 73.86%)d 0.01( 0.21%) 0.0000 -0.5092 0.0051 -0.0038 0.0003 0.8592 0.0142 0.0116 0.0034 0.0006 0.0012 -0.0046 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0421 -0.0023 0.0164 -0.0024 ( 58.54%) -0.7651* H 17 s( 99.86%)p 0.00( 0.14%) -0.9993 0.0002 -0.0001 -0.0375 0.0015 0.0000 43. (0.01432) BD*( 1) C 1- H 18 ( 42.19%) 0.6496* C 1 s( 26.71%)p 2.74( 73.07%)d 0.01( 0.22%) 0.0000 -0.5167 -0.0111 0.0015 -0.0003 -0.3053 -0.0164 0.0028 0.0034 -0.3722 0.0093 -0.0005 -0.0009 -0.7061 -0.0024 0.0024 0.0007 -0.0153 -0.0025 -0.0211 -0.0003 -0.0308 -0.0020 -0.0011 -0.0004 -0.0231 0.0006 ( 57.81%) -0.7603* H 18 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0025 -0.0001 0.0095 0.0153 0.0278 44. (0.01432) BD*( 1) C 1- H 19 ( 42.19%) 0.6496* C 1 s( 26.71%)p 2.74( 73.07%)d 0.01( 0.22%) 0.0000 -0.5167 -0.0111 0.0015 -0.0003 -0.3053 -0.0164 0.0028 0.0034 -0.3722 0.0093 -0.0005 -0.0009 0.7061 0.0024 -0.0024 -0.0007 -0.0153 -0.0025 0.0211 0.0003 0.0308 0.0020 -0.0011 -0.0004 -0.0231 0.0006 ( 57.81%) -0.7603* H 19 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0025 -0.0001 0.0095 0.0153 -0.0278 45. (0.01937) BD*( 1) O 2- C 3 ( 32.03%) 0.5660* O 2 s( 33.09%)p 2.01( 66.66%)d 0.01( 0.26%) 0.0000 -0.5752 0.0033 -0.0029 0.0004 -0.8033 0.0105 -0.0061 0.0013 0.1452 -0.0073 0.0038 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0440 -0.0027 0.0252 -0.0001 ( 67.97%) -0.8244* C 3 s( 25.02%)p 2.99( 74.76%)d 0.01( 0.23%) 0.0000 -0.5000 0.0133 -0.0020 0.0009 0.8363 0.0446 0.0061 0.0048 -0.2148 0.0050 -0.0035 0.0017 0.0000 0.0000 0.0000 0.0000 0.0178 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0253 0.0245 0.0256 -0.0047 46. (0.02110) BD*( 1) C 3- C 4 ( 49.47%) 0.7034* C 3 s( 39.66%)p 1.52( 60.20%)d 0.00( 0.14%) 0.0000 0.6298 0.0007 -0.0026 -0.0002 0.5236 -0.0074 0.0083 -0.0013 0.5721 0.0171 0.0000 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0294 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0015 -0.0215 -0.0032 ( 50.53%) -0.7108* C 4 s( 34.87%)p 1.86( 64.90%)d 0.01( 0.23%) 0.0000 0.5904 -0.0120 -0.0002 -0.0019 -0.6157 0.0319 -0.0006 -0.0031 -0.5183 -0.0106 -0.0112 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0356 -0.0093 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0035 -0.0298 -0.0019 47. (0.35297) BD*( 2) C 3- C 4 ( 49.45%) 0.7032* C 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9990 0.0230 0.0060 0.0051 0.0000 0.0000 -0.0358 -0.0077 -0.0012 0.0040 0.0000 0.0000 0.0000 0.0000 ( 50.55%) -0.7110* C 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9989 -0.0291 0.0109 0.0029 0.0000 0.0000 0.0098 0.0029 0.0336 -0.0019 0.0000 0.0000 0.0000 0.0000 48. (0.03133) BD*( 1) C 3- C 8 ( 49.64%) 0.7046* C 3 s( 34.96%)p 1.86( 64.86%)d 0.01( 0.19%) 0.0000 -0.5912 -0.0057 -0.0010 -0.0009 -0.1518 0.0311 -0.0072 0.0014 0.7902 0.0006 0.0030 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0145 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0341 -0.0059 0.0213 0.0026 ( 50.36%) -0.7096* C 8 s( 35.78%)p 1.79( 64.04%)d 0.00( 0.17%) 0.0000 -0.5981 -0.0084 0.0029 0.0005 0.2261 0.0155 -0.0023 -0.0003 -0.7675 0.0037 -0.0088 0.0009 0.0000 0.0000 0.0000 0.0000 0.0182 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0299 -0.0056 0.0208 0.0017 49. (0.01792) BD*( 1) C 4- C 5 ( 50.18%) 0.7084* C 4 s( 36.49%)p 1.74( 63.32%)d 0.01( 0.20%) 0.0000 0.6040 -0.0086 0.0008 0.0013 0.7640 -0.0195 -0.0045 0.0046 -0.2202 -0.0210 -0.0089 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0247 0.0035 0.0000 0.0000 0.0000 0.0000 0.0207 0.0089 -0.0292 -0.0017 ( 49.82%) -0.7058* C 5 s( 34.28%)p 1.91( 65.58%)d 0.00( 0.14%) 0.0000 0.5854 -0.0066 0.0002 0.0012 -0.7690 -0.0060 0.0013 -0.0069 0.2528 0.0209 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.0096 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0111 -0.0253 0.0015 50. (0.01121) BD*( 1) C 4- H 16 ( 39.71%) 0.6302* C 4 s( 28.42%)p 2.52( 71.49%)d 0.00( 0.09%) 0.0000 -0.5328 -0.0173 0.0014 -0.0003 0.1838 0.0009 -0.0010 0.0004 -0.8253 0.0027 -0.0030 0.0026 0.0000 0.0000 0.0000 0.0000 0.0090 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0158 0.0100 0.0210 0.0017 ( 60.29%) -0.7765* H 16 s( 99.86%)p 0.00( 0.14%) -0.9993 0.0016 -0.0010 -0.0074 0.0370 0.0000 51. (0.02088) BD*( 1) C 5- C 6 ( 48.52%) 0.6965* C 5 s( 35.25%)p 1.83( 64.62%)d 0.00( 0.12%) 0.0000 -0.5937 0.0052 0.0004 0.0000 -0.1956 -0.0210 -0.0040 0.0006 0.7793 0.0102 -0.0017 0.0054 0.0000 0.0000 0.0000 0.0000 0.0066 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0221 -0.0117 0.0226 -0.0003 ( 51.48%) -0.7175* C 6 s( 35.45%)p 1.81( 64.32%)d 0.01( 0.23%) 0.0000 -0.5954 0.0057 0.0032 0.0008 0.1554 -0.0250 0.0068 0.0010 -0.7861 -0.0201 -0.0074 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0242 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0282 0.0087 0.0298 -0.0021 52. (0.37776) BD*( 2) C 5- C 6 ( 43.11%) 0.6566* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0306 0.0006 0.0066 0.0000 0.0000 0.0022 0.0010 0.0075 -0.0067 0.0000 0.0000 0.0000 0.0000 ( 56.89%) -0.7543* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0182 0.0086 0.0034 0.0000 0.0000 0.0232 -0.0013 -0.0180 -0.0051 0.0000 0.0000 0.0000 0.0000 53. (0.04604) BD*( 1) C 5- C 13 ( 46.88%) 0.6847* C 5 s( 30.30%)p 2.30( 69.58%)d 0.00( 0.12%) 0.0000 -0.5504 -0.0075 0.0008 0.0014 -0.6072 -0.0021 -0.0035 0.0009 -0.5720 -0.0045 0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0247 0.0130 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0005 0.0211 -0.0019 ( 53.12%) -0.7288* C 13 s( 37.36%)p 1.67( 62.40%)d 0.01( 0.25%) 0.0000 -0.6112 0.0011 0.0040 0.0008 0.5484 0.0059 -0.0042 0.0032 0.5684 0.0054 0.0000 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0445 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0043 0.0030 0.0202 0.0039 54. (0.00987) BD*( 1) C 6- C 7 ( 50.41%) 0.7100* C 6 s( 35.69%)p 1.80( 64.08%)d 0.01( 0.24%) 0.0000 -0.5971 0.0174 -0.0012 -0.0010 0.5663 -0.0166 0.0113 0.0017 0.5635 0.0467 -0.0006 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0088 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0022 0.0304 -0.0030 ( 49.59%) -0.7042* C 7 s( 36.80%)p 1.71( 62.97%)d 0.01( 0.23%) 0.0000 -0.6064 0.0173 0.0000 0.0005 -0.5996 -0.0435 -0.0002 -0.0009 -0.5175 0.0170 -0.0111 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0354 -0.0093 0.0000 0.0000 0.0000 0.0000 0.0071 -0.0036 0.0298 -0.0016 55. (0.01058) BD*( 1) C 6- H 12 ( 38.76%) 0.6226* C 6 s( 28.64%)p 2.49( 71.28%)d 0.00( 0.08%) 0.0000 -0.5348 -0.0191 -0.0021 0.0001 -0.8078 0.0042 -0.0014 0.0007 0.2454 -0.0017 -0.0015 0.0011 0.0000 0.0000 0.0000 0.0000 0.0099 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0169 -0.0087 0.0180 -0.0006 ( 61.24%) -0.7826* H 12 s( 99.86%)p 0.00( 0.14%) -0.9993 0.0009 0.0010 0.0366 -0.0084 0.0000 56. (0.01889) BD*( 1) C 7- C 8 ( 51.03%) 0.7144* C 7 s( 34.32%)p 1.91( 65.43%)d 0.01( 0.25%) 0.0000 -0.5858 0.0058 0.0006 -0.0013 0.7780 0.0314 0.0062 0.0028 -0.2168 0.0283 -0.0092 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0268 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0284 -0.0091 0.0293 -0.0007 ( 48.97%) -0.6998* C 8 s( 38.03%)p 1.63( 61.83%)d 0.00( 0.14%) 0.0000 -0.6167 -0.0029 -0.0017 -0.0011 -0.7399 0.0126 -0.0066 0.0048 0.2632 0.0359 -0.0043 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0191 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0064 0.0194 0.0007 57. (0.34166) BD*( 2) C 7- C 8 ( 45.00%) 0.6708* C 7 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9984 0.0362 0.0127 0.0019 0.0000 0.0000 0.0186 0.0008 -0.0355 0.0051 0.0000 0.0000 0.0000 0.0000 ( 55.00%) -0.7416* C 8 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9984 0.0329 0.0133 -0.0028 0.0000 0.0000 -0.0356 -0.0052 -0.0207 -0.0111 0.0000 0.0000 0.0000 0.0000 58. (0.01018) BD*( 1) C 7- H 11 ( 39.23%) 0.6263* C 7 s( 28.64%)p 2.49( 71.28%)d 0.00( 0.08%) 0.0000 -0.5348 -0.0199 -0.0010 0.0004 -0.1721 -0.0047 0.0005 -0.0005 0.8265 -0.0012 0.0021 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0058 0.0041 0.0000 0.0000 0.0000 0.0000 0.0178 0.0105 0.0190 -0.0009 ( 60.77%) -0.7796* H 11 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0004 0.0010 0.0060 -0.0358 0.0000 59. (0.01314) BD*( 1) C 8- O 9 ( 66.86%) 0.8177* C 8 s( 25.77%)p 2.87( 74.01%)d 0.01( 0.23%) 0.0000 0.5072 -0.0201 0.0013 -0.0009 -0.6321 -0.0203 -0.0040 -0.0002 -0.5814 -0.0438 -0.0023 0.0068 0.0000 0.0000 0.0000 0.0000 0.0249 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0113 0.0039 -0.0286 0.0020 ( 33.14%) -0.5757* O 9 s( 34.14%)p 1.92( 65.54%)d 0.01( 0.32%) 0.0000 0.5843 0.0028 -0.0028 -0.0006 0.5951 -0.0094 -0.0014 -0.0001 0.5487 0.0004 0.0060 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0465 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0008 -0.0295 -0.0004 60. (0.00894) BD*( 1) O 9- H 10 ( 24.57%) 0.4957* O 9 s( 21.49%)p 3.63( 78.09%)d 0.02( 0.41%) 0.0000 -0.4636 0.0034 0.0015 -0.0001 0.7991 -0.0256 0.0015 0.0025 -0.3763 -0.0085 -0.0082 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0565 0.0012 0.0000 0.0000 0.0000 0.0000 0.0025 -0.0026 0.0307 -0.0015 ( 75.43%) -0.8685* H 10 s( 99.85%)p 0.00( 0.15%) -0.9993 0.0038 0.0006 -0.0339 0.0173 0.0000 61. (0.00213) BD*( 1) C 13- O 14 ( 65.48%) 0.8092* C 13 s( 32.97%)p 2.03( 66.80%)d 0.01( 0.23%) 0.0000 0.5704 -0.0659 0.0040 -0.0012 0.7977 0.0810 -0.0003 0.0001 -0.1578 -0.0134 0.0022 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0049 0.0000 0.0000 0.0000 0.0000 0.0344 -0.0149 -0.0221 0.0056 ( 34.52%) -0.5876* O 14 s( 41.27%)p 1.41( 58.17%)d 0.01( 0.55%) 0.0000 0.6423 -0.0114 0.0007 0.0000 -0.7473 0.0125 -0.0031 0.0012 0.1519 -0.0069 -0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0605 0.0017 -0.0359 -0.0012 62. (0.08980) BD*( 2) C 13- O 14 ( 70.66%) 0.8406* C 13 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0457 0.0111 -0.0077 0.0000 0.0000 0.0591 0.0021 -0.0148 -0.0009 0.0000 0.0000 0.0000 0.0000 ( 29.34%) -0.5417* O 14 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0000 -0.0041 -0.0028 0.0000 0.0000 -0.0641 -0.0005 0.0121 0.0001 0.0000 0.0000 0.0000 0.0000 63. (0.05099) BD*( 1) C 13- H 15 ( 44.02%) 0.6635* C 13 s( 29.82%)p 2.35( 69.99%)d 0.01( 0.19%) 0.0000 -0.5445 -0.0412 -0.0011 -0.0013 0.2289 -0.0237 0.0013 0.0049 -0.8043 -0.0119 0.0023 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0297 0.0041 0.0000 0.0000 0.0000 0.0000 0.0277 -0.0017 0.0146 0.0031 ( 55.98%) -0.7482* H 15 s( 99.83%)p 0.00( 0.17%) -0.9992 0.0059 0.0006 -0.0093 0.0397 0.0000 64. (0.00213) RY ( 1) C 1 s( 22.65%)p 2.59( 58.70%)d 0.82( 18.64%) 0.0000 0.0075 0.4739 0.0306 -0.0314 -0.0171 0.3819 0.0812 0.0076 -0.0649 -0.6225 0.1263 -0.1631 0.0000 0.0000 0.0000 0.0000 0.3466 0.0469 0.0000 0.0000 0.0000 0.0000 -0.2026 -0.0334 0.1469 0.0198 65. (0.00135) RY ( 2) C 1 s( 0.16%)p99.99( 95.24%)d28.09( 4.60%) 0.0000 -0.0191 0.0274 -0.0052 0.0222 -0.0347 0.8080 -0.0257 -0.0968 0.0280 0.5175 -0.1361 0.0338 0.0000 0.0000 0.0000 0.0000 -0.0399 -0.0883 0.0000 0.0000 0.0000 0.0000 -0.1639 0.0107 0.0853 0.0484 66. (0.00089) RY ( 3) C 1 s( 0.00%)p 1.00( 17.61%)d 4.68( 82.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0325 0.2909 0.1946 -0.2292 0.0000 0.0000 -0.1904 -0.0783 0.8743 -0.1305 0.0000 0.0000 0.0000 0.0000 67. (0.00028) RY ( 4) C 1 s( 0.00%)p 1.00( 87.69%)d 0.14( 12.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.9290 -0.0917 -0.0723 0.0000 0.0000 -0.0813 -0.0747 -0.3329 -0.0094 0.0000 0.0000 0.0000 0.0000 68. (0.00021) RY ( 5) C 1 s( 3.57%)p 9.91( 35.40%)d17.09( 61.03%) 0.0000 -0.0066 0.1384 -0.1151 -0.0572 0.0239 0.2997 -0.3676 0.1375 0.0023 -0.2161 0.0393 0.2476 0.0000 0.0000 0.0000 0.0000 -0.2993 0.2676 0.0000 0.0000 0.0000 0.0000 0.4474 -0.1348 -0.4647 -0.1218 69. (0.00006) RY ( 6) C 1 s( 6.24%)p 4.50( 28.08%)d10.53( 65.68%) 70. (0.00003) RY ( 7) C 1 s( 6.02%)p 5.24( 31.55%)d10.37( 62.43%) 71. (0.00002) RY ( 8) C 1 s( 0.00%)p 1.00( 12.87%)d 6.77( 87.13%) 72. (0.00001) RY ( 9) C 1 s( 50.98%)p 0.65( 33.18%)d 0.31( 15.85%) 73. (0.00001) RY (10) C 1 s( 56.50%)p 0.49( 27.61%)d 0.28( 15.88%) 74. (0.00000) RY (11) C 1 s( 0.00%)p 1.00( 74.90%)d 0.34( 25.10%) 75. (0.00000) RY (12) C 1 s( 13.41%)p 3.85( 51.58%)d 2.61( 35.01%) 76. (0.00000) RY (13) C 1 s( 19.64%)p 1.07( 21.10%)d 3.02( 59.27%) 77. (0.00000) RY (14) C 1 s( 51.01%)p 0.54( 27.55%)d 0.42( 21.44%) 78. (0.00000) RY (15) C 1 s( 37.25%)p 0.71( 26.51%)d 0.97( 36.24%) 79. (0.00000) RY (16) C 1 s( 0.00%)p 1.00( 75.18%)d 0.33( 24.82%) 80. (0.00000) RY (17) C 1 s( 7.83%)p 8.12( 63.57%)d 3.65( 28.60%) 81. (0.00000) RY (18) C 1 s( 21.21%)p 1.74( 36.95%)d 1.97( 41.85%) 82. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 83. (0.00000) RY (20) C 1 s( 0.00%)p 1.00( 31.68%)d 2.16( 68.32%) 84. (0.00000) RY (21) C 1 s( 1.34%)p35.60( 47.78%)d37.91( 50.88%) 85. (0.00000) RY (22) C 1 s( 2.12%)p 7.56( 16.01%)d38.65( 81.87%) 86. (0.00628) RY ( 1) O 2 s( 0.00%)p 1.00( 98.78%)d 0.01( 1.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9938 0.0047 0.0121 0.0000 0.0000 -0.1025 -0.0283 -0.0217 -0.0214 0.0000 0.0000 0.0000 0.0000 87. (0.00323) RY ( 2) O 2 s( 4.16%)p22.57( 93.87%)d 0.47( 1.97%) 0.0000 0.0063 0.1604 0.1258 0.0011 0.0026 -0.5566 -0.0666 -0.0183 0.0230 -0.7888 -0.0133 0.0348 0.0000 0.0000 0.0000 0.0000 0.0261 0.1298 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0115 0.0398 0.0063 88. (0.00086) RY ( 3) O 2 s( 7.74%)p 9.98( 77.25%)d 1.94( 15.01%) 0.0000 0.0163 0.2327 0.1516 0.0000 0.0082 -0.2523 -0.7656 -0.0046 0.0035 0.3499 0.0045 0.0042 0.0000 0.0000 0.0000 0.0000 0.1560 0.0614 0.0000 0.0000 0.0000 0.0000 -0.1950 -0.0830 0.2762 -0.0290 89. (0.00042) RY ( 4) O 2 s( 11.99%)p 6.35( 76.14%)d 0.99( 11.87%) 0.0000 0.0012 0.3125 -0.1481 -0.0164 0.0147 0.5455 -0.1845 0.0180 -0.0135 -0.3487 0.5544 -0.0071 0.0000 0.0000 0.0000 0.0000 0.2864 -0.1413 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0809 0.0897 -0.0434 90. (0.00030) RY ( 5) O 2 s( 4.59%)p18.45( 84.74%)d 2.32( 10.66%) 0.0000 0.0001 0.2027 -0.0695 -0.0040 -0.0140 -0.5130 0.3296 -0.0132 0.0054 0.3313 0.6046 0.0032 0.0000 0.0000 0.0000 0.0000 0.1218 -0.1209 0.0000 0.0000 0.0000 0.0000 0.0151 -0.1877 -0.2015 0.0337 91. (0.00014) RY ( 6) O 2 s( 30.69%)p 0.76( 23.39%)d 1.50( 45.92%) 0.0000 0.0108 0.4700 0.2930 0.0074 -0.0228 0.0264 0.2777 -0.0597 0.0204 0.1014 -0.3738 0.0396 0.0000 0.0000 0.0000 0.0000 0.5539 -0.1328 0.0000 0.0000 0.0000 0.0000 0.3142 0.1604 0.1008 0.0109 92. (0.00011) RY ( 7) O 2 s( 0.00%)p 1.00( 61.39%)d 0.63( 38.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.0299 0.7827 0.0186 0.0000 0.0000 0.3309 0.3005 0.0188 -0.4313 0.0000 0.0000 0.0000 0.0000 93. (0.00007) RY ( 8) O 2 s( 0.00%)p 1.00( 29.69%)d 2.37( 70.31%) 94. (0.00006) RY ( 9) O 2 s( 22.10%)p 0.34( 7.61%)d 3.18( 70.29%) 95. (0.00003) RY (10) O 2 s( 32.70%)p 0.35( 11.44%)d 1.71( 55.86%) 96. (0.00001) RY (11) O 2 s( 28.16%)p 1.01( 28.38%)d 1.54( 43.46%) 97. (0.00001) RY (12) O 2 s( 0.00%)p 1.00( 7.78%)d11.85( 92.22%) 98. (0.00001) RY (13) O 2 s( 20.84%)p 1.00( 20.87%)d 2.80( 58.29%) 99. (0.00000) RY (14) O 2 s( 2.59%)p32.97( 85.40%)d 4.64( 12.01%) 100. (0.00000) RY (15) O 2 s( 21.66%)p 0.34( 7.40%)d 3.28( 70.94%) 101. (0.00000) RY (16) O 2 s( 85.88%)p 0.01( 0.44%)d 0.16( 13.69%) 102. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 23.89%)d 3.19( 76.11%) 103. (0.00000) RY (18) O 2 s( 4.85%)p14.05( 68.09%)d 5.59( 27.07%) 104. (0.00000) RY (19) O 2 s( 0.00%)p 1.00( 4.06%)d23.63( 95.94%) 105. (0.00000) RY (20) O 2 s( 0.00%)p 1.00( 74.53%)d 0.34( 25.47%) 106. (0.00000) RY (21) O 2 s( 15.26%)p 1.01( 15.36%)d 4.55( 69.38%) 107. (0.00000) RY (22) O 2 s( 6.82%)p 0.03( 0.22%)d13.63( 92.96%) 108. (0.00578) RY ( 1) C 3 s( 0.32%)p99.99( 89.08%)d33.43( 10.61%) 0.0000 0.0394 0.0346 0.0101 -0.0180 -0.0296 0.9322 0.0721 -0.0514 -0.0168 0.0607 -0.0129 -0.0945 0.0000 0.0000 0.0000 0.0000 0.2148 0.0887 0.0000 0.0000 0.0000 0.0000 -0.0281 -0.2262 -0.0018 0.0107 109. (0.00363) RY ( 2) C 3 s( 0.06%)p99.99( 88.03%)d99.99( 11.91%) 0.0000 -0.0047 -0.0120 0.0189 -0.0076 -0.0158 -0.0526 -0.0317 -0.1461 -0.0037 0.9021 -0.2030 0.0023 0.0000 0.0000 0.0000 0.0000 0.0484 0.2431 0.0000 0.0000 0.0000 0.0000 -0.0571 0.2104 0.0864 0.0517 110. (0.00161) RY ( 3) C 3 s( 21.31%)p 0.87( 18.48%)d 2.82( 60.21%) 0.0000 0.0166 0.4598 0.0376 -0.0015 -0.0201 0.0379 0.4028 -0.0447 -0.0086 0.0719 0.1141 -0.0223 0.0000 0.0000 0.0000 0.0000 0.1373 -0.5086 0.0000 0.0000 0.0000 0.0000 0.2696 0.2994 0.3503 0.1986 111. (0.00156) RY ( 4) C 3 s( 0.00%)p 1.00( 12.43%)d 7.05( 87.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0350 -0.2794 0.2016 0.0659 0.0000 0.0000 0.8668 -0.0712 -0.3455 0.0053 0.0000 0.0000 0.0000 0.0000 112. (0.00107) RY ( 5) C 3 s( 0.00%)p 1.00( 53.99%)d 0.85( 46.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.6571 0.2063 -0.2560 0.0000 0.0000 0.3781 -0.1843 0.5251 -0.0863 0.0000 0.0000 0.0000 0.0000 113. (0.00074) RY ( 6) C 3 s( 34.99%)p 0.40( 14.10%)d 1.45( 50.90%) 0.0000 -0.0077 0.5908 0.0177 -0.0215 -0.0157 -0.1747 -0.0269 0.0049 0.0102 -0.0775 0.1501 0.2844 0.0000 0.0000 0.0000 0.0000 0.4164 0.3577 0.0000 0.0000 0.0000 0.0000 -0.4018 -0.1964 0.0505 0.0712 114. (0.00044) RY ( 7) C 3 s( 0.00%)p 1.00( 43.74%)d 1.29( 56.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.6440 0.1123 0.0994 0.0000 0.0000 0.0121 -0.2787 0.6932 -0.0648 0.0000 0.0000 0.0000 0.0000 115. (0.00043) RY ( 8) C 3 s( 20.10%)p 0.82( 16.39%)d 3.16( 63.51%) 0.0000 -0.0054 -0.2255 0.3844 0.0488 -0.0003 -0.1398 0.2256 0.0684 0.0088 0.0725 -0.2290 -0.1760 0.0000 0.0000 0.0000 0.0000 0.0012 -0.2867 0.0000 0.0000 0.0000 0.0000 -0.4380 -0.4856 0.2842 0.2111 116. (0.00027) RY ( 9) C 3 s( 5.75%)p14.41( 82.87%)d 1.98( 11.38%) 0.0000 0.0024 0.1709 0.1624 0.0438 0.0165 -0.0285 -0.5003 -0.1200 -0.0065 0.1704 0.5952 -0.4238 0.0000 0.0000 0.0000 0.0000 -0.1665 -0.0789 0.0000 0.0000 0.0000 0.0000 0.0883 -0.2265 0.0719 0.1249 117. (0.00013) RY (10) C 3 s( 48.75%)p 0.77( 37.29%)d 0.29( 13.96%) 0.0000 0.0075 -0.0596 0.6907 -0.0826 0.0145 0.0916 0.0064 0.0890 -0.0016 0.0380 0.1584 0.5743 0.0000 0.0000 0.0000 0.0000 -0.2015 0.1219 0.0000 0.0000 0.0000 0.0000 0.2867 -0.0296 0.0230 0.0230 118. (0.00012) RY (11) C 3 s( 17.56%)p 3.14( 55.08%)d 1.56( 27.36%) 0.0000 -0.0066 0.0922 0.4070 -0.0368 -0.0103 -0.0566 -0.0144 0.5678 -0.0099 -0.0061 -0.1199 -0.4587 0.0000 0.0000 0.0000 0.0000 0.3509 0.1050 0.0000 0.0000 0.0000 0.0000 0.1125 0.2213 -0.2332 -0.1531 119. (0.00006) RY (12) C 3 s( 0.00%)p 1.00( 77.74%)d 0.29( 22.26%) 120. (0.00006) RY (13) C 3 s( 16.57%)p 2.77( 45.96%)d 2.26( 37.47%) 121. (0.00003) RY (14) C 3 s( 15.42%)p 2.59( 39.95%)d 2.89( 44.63%) 122. (0.00003) RY (15) C 3 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 123. (0.00003) RY (16) C 3 s( 22.82%)p 1.00( 22.83%)d 2.38( 54.35%) 124. (0.00002) RY (17) C 3 s( 38.18%)p 0.87( 33.21%)d 0.75( 28.61%) 125. (0.00001) RY (18) C 3 s( 53.52%)p 0.41( 22.17%)d 0.45( 24.31%) 126. (0.00001) RY (19) C 3 s( 3.37%)p10.08( 34.02%)d18.55( 62.61%) 127. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 13.02%)d 6.68( 86.98%) 128. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 98.45%)d 0.02( 1.55%) 129. (0.00000) RY (22) C 3 s( 1.64%)p 0.45( 0.73%)d59.66( 97.63%) 130. (0.00531) RY ( 1) C 4 s( 0.84%)p95.22( 80.43%)d22.18( 18.73%) 0.0000 0.0176 0.0897 -0.0070 -0.0066 0.0102 0.0397 0.0228 0.0175 -0.0066 0.8904 0.0907 0.0274 0.0000 0.0000 0.0000 0.0000 0.1388 0.1661 0.0000 0.0000 0.0000 0.0000 0.2653 -0.2624 -0.0294 -0.0178 131. (0.00216) RY ( 2) C 4 s( 1.50%)p58.83( 88.35%)d 6.76( 10.15%) 0.0000 0.0039 0.0925 0.0797 0.0095 -0.0364 -0.9124 0.1120 0.0422 -0.0136 -0.0640 0.1542 0.0850 0.0000 0.0000 0.0000 0.0000 -0.0672 -0.1506 0.0000 0.0000 0.0000 0.0000 0.2062 -0.1654 -0.0596 -0.0301 132. (0.00141) RY ( 3) C 4 s( 0.00%)p 1.00( 68.79%)d 0.45( 31.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0342 0.7973 -0.1902 0.1221 0.0000 0.0000 -0.5376 -0.0983 -0.1085 0.0405 0.0000 0.0000 0.0000 0.0000 133. (0.00113) RY ( 4) C 4 s( 0.00%)p 1.00( 26.60%)d 2.76( 73.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.4430 -0.2352 0.1197 0.0000 0.0000 0.6097 0.1966 0.5573 -0.1140 0.0000 0.0000 0.0000 0.0000 134. (0.00068) RY ( 5) C 4 s( 12.63%)p 1.91( 24.14%)d 5.01( 63.23%) 0.0000 -0.0078 0.3150 0.1637 0.0135 0.0034 0.1912 -0.1539 -0.1838 0.0123 -0.3674 -0.1105 0.0070 0.0000 0.0000 0.0000 0.0000 0.2878 0.0909 0.0000 0.0000 0.0000 0.0000 0.6681 -0.3014 0.0584 0.0250 135. (0.00030) RY ( 6) C 4 s( 29.79%)p 1.72( 51.25%)d 0.64( 18.97%) 0.0000 0.0049 0.5396 -0.0703 -0.0408 0.0146 0.0866 0.3992 0.0908 -0.0117 -0.0945 0.5636 0.1020 0.0000 0.0000 0.0000 0.0000 0.2673 0.1853 0.0000 0.0000 0.0000 0.0000 -0.1289 0.2550 -0.0209 0.0427 136. (0.00027) RY ( 7) C 4 s( 6.63%)p11.49( 76.18%)d 2.59( 17.19%) 0.0000 0.0102 0.1820 0.1075 -0.1467 0.0013 -0.1445 -0.7441 0.4188 -0.0067 0.0056 0.0766 0.0770 0.0000 0.0000 0.0000 0.0000 0.1907 0.1990 0.0000 0.0000 0.0000 0.0000 -0.2239 0.0316 0.1942 0.0841 137. (0.00020) RY ( 8) C 4 s( 5.13%)p15.72( 80.69%)d 2.76( 14.18%) 0.0000 -0.0074 -0.0312 0.2015 0.0985 -0.0056 -0.0079 -0.4058 -0.6584 -0.0058 0.0418 0.4545 -0.0190 0.0000 0.0000 0.0000 0.0000 -0.1875 0.0825 0.0000 0.0000 0.0000 0.0000 -0.0553 0.1307 -0.2668 -0.0922 138. (0.00012) RY ( 9) C 4 s( 32.43%)p 0.75( 24.32%)d 1.33( 43.25%) 0.0000 -0.0136 0.1026 0.5529 -0.0888 0.0227 -0.0951 0.1579 -0.1824 0.0037 0.0519 -0.4051 0.0932 0.0000 0.0000 0.0000 0.0000 0.4280 0.0557 0.0000 0.0000 0.0000 0.0000 -0.3852 -0.0315 -0.2670 -0.1598 139. (0.00007) RY (10) C 4 s( 0.00%)p 1.00( 18.80%)d 4.32( 81.20%) 140. (0.00007) RY (11) C 4 s( 12.78%)p 2.90( 37.09%)d 3.92( 50.13%) 141. (0.00006) RY (12) C 4 s( 13.57%)p 2.05( 27.85%)d 4.32( 58.57%) 142. (0.00004) RY (13) C 4 s( 26.28%)p 1.43( 37.57%)d 1.38( 36.15%) 143. (0.00001) RY (14) C 4 s( 0.73%)p44.79( 32.81%)d90.74( 66.46%) 144. (0.00001) RY (15) C 4 s( 0.00%)p 1.00( 49.85%)d 1.01( 50.15%) 145. (0.00001) RY (16) C 4 s( 58.13%)p 0.33( 19.42%)d 0.39( 22.45%) 146. (0.00001) RY (17) C 4 s( 77.82%)p 0.05( 3.91%)d 0.23( 18.27%) 147. (0.00001) RY (18) C 4 s( 0.00%)p 1.00( 52.41%)d 0.91( 47.59%) 148. (0.00000) RY (19) C 4 s( 4.83%)p 2.56( 12.37%)d17.14( 82.80%) 149. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 40.63%)d 1.46( 59.37%) 150. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 43.04%)d 1.32( 56.96%) 151. (0.00000) RY (22) C 4 s( 17.13%)p 0.23( 3.92%)d 4.61( 78.96%) 152. (0.00861) RY ( 1) C 5 s( 1.58%)p55.60( 88.09%)d 6.52( 10.33%) 0.0000 -0.0100 0.1222 0.0265 0.0098 -0.0052 0.8631 -0.0250 -0.0218 0.0088 0.3632 -0.0533 -0.0031 0.0000 0.0000 0.0000 0.0000 0.1516 0.2295 0.0000 0.0000 0.0000 0.0000 -0.0987 -0.1112 0.0646 -0.0370 153. (0.00418) RY ( 2) C 5 s( 1.38%)p57.23( 78.76%)d14.43( 19.87%) 0.0000 0.0018 -0.0501 0.1046 0.0175 -0.0167 0.3505 0.0074 0.0383 0.0200 -0.8031 -0.1250 0.0438 0.0000 0.0000 0.0000 0.0000 -0.1260 -0.1919 0.0000 0.0000 0.0000 0.0000 -0.2286 -0.2963 -0.0680 0.0363 154. (0.00126) RY ( 3) C 5 s( 0.00%)p 1.00( 90.41%)d 0.11( 9.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.9315 0.1646 -0.0920 0.0000 0.0000 -0.2177 -0.0320 -0.1241 -0.1791 0.0000 0.0000 0.0000 0.0000 155. (0.00064) RY ( 4) C 5 s( 0.00%)p 1.00( 1.99%)d49.21( 98.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0970 -0.0932 -0.0424 0.0000 0.0000 0.6301 -0.2893 -0.6788 0.1966 0.0000 0.0000 0.0000 0.0000 156. (0.00059) RY ( 5) C 5 s( 37.68%)p 0.38( 14.22%)d 1.28( 48.10%) 0.0000 0.0055 0.6071 -0.0876 0.0242 -0.0134 -0.2995 0.0554 0.0008 -0.0072 -0.0432 -0.1640 0.1430 0.0000 0.0000 0.0000 0.0000 0.3908 0.2554 0.0000 0.0000 0.0000 0.0000 -0.4087 -0.3047 0.0549 0.0119 157. (0.00053) RY ( 6) C 5 s( 20.11%)p 1.32( 26.47%)d 2.66( 53.42%) 0.0000 0.0006 0.3429 0.2888 0.0109 0.0093 -0.0253 -0.1817 0.0242 -0.0006 0.2906 0.3078 0.2262 0.0000 0.0000 0.0000 0.0000 -0.5594 -0.3443 0.0000 0.0000 0.0000 0.0000 -0.2170 -0.2307 -0.0458 0.0166 158. (0.00037) RY ( 7) C 5 s( 31.57%)p 1.24( 39.16%)d 0.93( 29.28%) 0.0000 0.0049 0.5586 -0.0550 0.0250 -0.0054 0.1143 0.3498 0.3968 0.0057 -0.1230 -0.1640 -0.2380 0.0000 0.0000 0.0000 0.0000 -0.2686 -0.0466 0.0000 0.0000 0.0000 0.0000 0.2243 0.4036 0.0669 -0.0275 159. (0.00025) RY ( 8) C 5 s( 2.19%)p38.31( 83.77%)d 6.42( 14.04%) 0.0000 0.0030 0.1194 -0.0607 0.0625 -0.0121 0.0336 -0.8293 0.3709 -0.0011 -0.0750 -0.0295 -0.0683 0.0000 0.0000 0.0000 0.0000 0.2281 -0.1265 0.0000 0.0000 0.0000 0.0000 0.0025 0.2455 -0.0749 0.0804 160. (0.00021) RY ( 9) C 5 s( 0.00%)p 1.00( 15.85%)d 5.31( 84.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 0.1896 -0.3098 -0.1626 0.0000 0.0000 0.6252 -0.0237 0.5657 -0.3606 0.0000 0.0000 0.0000 0.0000 161. (0.00018) RY (10) C 5 s( 57.14%)p 0.13( 7.49%)d 0.62( 35.37%) 0.0000 -0.0154 -0.0353 0.7491 -0.0935 -0.0112 -0.0215 0.2152 0.1455 -0.0055 0.0690 -0.0374 -0.0265 0.0000 0.0000 0.0000 0.0000 0.3687 -0.1188 0.0000 0.0000 0.0000 0.0000 -0.0531 0.1581 -0.3429 0.2412 162. (0.00012) RY (11) C 5 s( 7.40%)p 6.33( 46.80%)d 6.19( 45.81%) 0.0000 0.0158 -0.0139 0.2622 0.0690 -0.0098 -0.0605 -0.1077 -0.3308 0.0067 0.0594 -0.2848 -0.5084 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.2406 0.0000 0.0000 0.0000 0.0000 -0.3348 0.1512 0.4271 -0.2878 163. (0.00008) RY (12) C 5 s( 6.14%)p 4.23( 25.97%)d11.06( 67.89%) 164. (0.00003) RY (13) C 5 s( 3.87%)p21.03( 81.32%)d 3.83( 14.81%) 165. (0.00002) RY (14) C 5 s( 25.62%)p 1.58( 40.55%)d 1.32( 33.83%) 166. (0.00001) RY (15) C 5 s( 0.00%)p 1.00( 50.86%)d 0.97( 49.14%) 167. (0.00001) RY (16) C 5 s( 9.00%)p 2.71( 24.41%)d 7.40( 66.59%) 168. (0.00001) RY (17) C 5 s( 7.24%)p 5.39( 39.03%)d 7.43( 53.74%) 169. (0.00000) RY (18) C 5 s( 84.32%)p 0.04( 3.37%)d 0.15( 12.31%) 170. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 20.19%)d 3.95( 79.81%) 171. (0.00000) RY (20) C 5 s( 0.00%)p 1.00( 44.15%)d 1.26( 55.85%) 172. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 76.56%)d 0.31( 23.44%) 173. (0.00000) RY (22) C 5 s( 4.94%)p 0.16( 0.81%)d19.07( 94.25%) 174. (0.00633) RY ( 1) C 6 s( 0.44%)p99.99( 85.36%)d32.38( 14.20%) 0.0000 0.0217 0.0605 0.0134 -0.0088 -0.0184 -0.9129 0.0660 0.0313 0.0048 0.1199 -0.0112 -0.0021 0.0000 0.0000 0.0000 0.0000 0.1343 0.1646 0.0000 0.0000 0.0000 0.0000 -0.1961 0.2357 -0.0462 0.0265 175. (0.00295) RY ( 2) C 6 s( 0.18%)p99.99( 92.49%)d41.63( 7.33%) 0.0000 -0.0091 0.0296 0.0054 0.0278 0.0179 -0.1978 -0.0518 -0.0495 0.0453 -0.9301 0.1051 -0.0460 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0894 0.0000 0.0000 0.0000 0.0000 0.1835 -0.1738 0.0322 -0.0207 176. (0.00159) RY ( 3) C 6 s( 0.00%)p 1.00( 73.63%)d 0.36( 26.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.7825 0.3418 -0.0837 0.0000 0.0000 0.0597 0.0462 0.4602 0.2151 0.0000 0.0000 0.0000 0.0000 177. (0.00053) RY ( 4) C 6 s( 0.00%)p 1.00( 17.98%)d 4.56( 82.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.4089 -0.0056 0.1118 0.0000 0.0000 0.6860 -0.0813 0.4869 0.3254 0.0000 0.0000 0.0000 0.0000 178. (0.00041) RY ( 5) C 6 s( 10.18%)p 1.61( 16.41%)d 7.21( 73.41%) 0.0000 0.0054 0.2631 -0.1728 0.0521 -0.0218 -0.2216 -0.2711 0.0563 -0.0155 0.0260 -0.1920 0.0084 0.0000 0.0000 0.0000 0.0000 -0.6700 -0.5131 0.0000 0.0000 0.0000 0.0000 0.1473 -0.0043 0.0148 0.0020 179. (0.00033) RY ( 6) C 6 s( 0.62%)p66.55( 41.49%)d92.86( 57.89%) 0.0000 0.0103 0.0094 0.0596 0.0499 -0.0161 -0.1695 0.1778 0.0712 0.0049 0.2299 0.1403 0.5259 0.0000 0.0000 0.0000 0.0000 -0.0368 0.1742 0.0000 0.0000 0.0000 0.0000 0.6143 -0.4105 0.0361 0.0046 180. (0.00023) RY ( 7) C 6 s( 51.83%)p 0.52( 27.17%)d 0.40( 20.99%) 0.0000 0.0044 0.7115 -0.1013 0.0423 -0.0065 0.1137 -0.2061 0.3670 -0.0059 -0.0349 0.0502 0.2789 0.0000 0.0000 0.0000 0.0000 0.2106 0.1276 0.0000 0.0000 0.0000 0.0000 -0.3146 -0.1343 0.1474 -0.1030 181. (0.00016) RY ( 8) C 6 s( 25.04%)p 2.71( 67.85%)d 0.28( 7.11%) 0.0000 -0.0111 -0.2740 0.4156 0.0499 0.0180 0.0026 -0.5836 -0.0101 0.0115 -0.0799 -0.3098 0.4848 0.0000 0.0000 0.0000 0.0000 0.1617 -0.0770 0.0000 0.0000 0.0000 0.0000 -0.0390 0.1605 -0.0988 0.0443 182. (0.00011) RY ( 9) C 6 s( 3.27%)p 5.38( 17.59%)d24.21( 79.14%) 0.0000 0.0349 0.0584 0.1674 0.0051 -0.0110 0.0252 0.2549 -0.2459 0.0075 -0.0602 -0.0042 0.2146 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.1423 0.0000 0.0000 0.0000 0.0000 0.0405 0.3852 0.7089 -0.3438 183. (0.00005) RY (10) C 6 s( 22.01%)p 0.75( 16.41%)d 2.80( 61.58%) 184. (0.00003) RY (11) C 6 s( 4.17%)p17.25( 71.87%)d 5.75( 23.97%) 185. (0.00002) RY (12) C 6 s( 0.00%)p 1.00( 41.34%)d 1.42( 58.66%) 186. (0.00001) RY (13) C 6 s( 40.36%)p 0.45( 18.05%)d 1.03( 41.59%) 187. (0.00001) RY (14) C 6 s( 0.64%)p99.99( 74.79%)d38.14( 24.56%) 188. (0.00000) RY (15) C 6 s( 63.02%)p 0.34( 21.72%)d 0.24( 15.26%) 189. (0.00000) RY (16) C 6 s( 9.62%)p 2.98( 28.68%)d 6.42( 61.70%) 190. (0.00000) RY (17) C 6 s( 67.19%)p 0.17( 11.44%)d 0.32( 21.37%) 191. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 18.94%)d 4.28( 81.06%) 192. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 57.10%)d 0.75( 42.90%) 193. (0.00000) RY (20) C 6 s( 0.00%)p 1.00( 62.18%)d 0.61( 37.82%) 194. (0.00000) RY (21) C 6 s( 0.00%)p 1.00( 28.94%)d 2.46( 71.06%) 195. (0.00000) RY (22) C 6 s( 1.66%)p 5.42( 8.99%)d53.91( 89.35%) 196. (0.00635) RY ( 1) C 7 s( 0.95%)p86.25( 81.68%)d18.34( 17.37%) 0.0000 0.0215 0.0930 -0.0188 -0.0036 -0.0106 0.0237 0.0149 0.0427 0.0143 0.8975 -0.0852 -0.0344 0.0000 0.0000 0.0000 0.0000 0.1325 -0.1109 0.0000 0.0000 0.0000 0.0000 0.2644 -0.2620 -0.0634 0.0359 197. (0.00251) RY ( 2) C 7 s( 0.17%)p99.99( 90.82%)d54.46( 9.02%) 0.0000 0.0070 -0.0063 0.0394 -0.0035 0.0563 -0.9366 0.1191 -0.0885 0.0107 -0.0156 0.0502 -0.0537 0.0000 0.0000 0.0000 0.0000 -0.1444 0.1595 0.0000 0.0000 0.0000 0.0000 0.1419 -0.1418 -0.0541 0.0271 198. (0.00099) RY ( 3) C 7 s( 0.00%)p 1.00( 94.60%)d 0.06( 5.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0345 0.9154 0.3027 -0.1235 0.0000 0.0000 0.1615 0.0434 0.1569 0.0380 0.0000 0.0000 0.0000 0.0000 199. (0.00066) RY ( 4) C 7 s( 0.00%)p 1.00( 3.89%)d24.74( 96.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 -0.0849 -0.1752 -0.0231 0.0000 0.0000 0.8884 0.2621 -0.2305 0.2239 0.0000 0.0000 0.0000 0.0000 200. (0.00050) RY ( 5) C 7 s( 29.84%)p 0.47( 14.12%)d 1.88( 56.04%) 0.0000 -0.0021 0.5444 -0.0139 0.0426 0.0090 0.0653 0.0709 -0.1032 -0.0032 -0.3342 0.0272 -0.0936 0.0000 0.0000 0.0000 0.0000 0.2786 -0.1591 0.0000 0.0000 0.0000 0.0000 0.6285 -0.1650 0.1599 -0.0981 201. (0.00021) RY ( 6) C 7 s( 14.93%)p 2.94( 43.82%)d 2.76( 41.25%) 0.0000 -0.0025 0.3434 -0.1768 -0.0097 0.0012 -0.1013 -0.0087 -0.6101 0.0117 0.1309 0.0181 -0.1952 0.0000 0.0000 0.0000 0.0000 0.0577 -0.3204 0.0000 0.0000 0.0000 0.0000 -0.2827 0.4302 -0.1807 0.0940 202. (0.00015) RY ( 7) C 7 s( 23.15%)p 1.52( 35.12%)d 1.80( 41.73%) 0.0000 -0.0060 0.4506 -0.0911 -0.1420 0.0237 0.0508 -0.3929 0.2670 0.0204 -0.0188 -0.2917 -0.1913 0.0000 0.0000 0.0000 0.0000 -0.5753 0.1472 0.0000 0.0000 0.0000 0.0000 0.0433 0.0097 -0.2229 0.1140 203. (0.00009) RY ( 8) C 7 s( 0.00%)p 1.00( 11.46%)d 7.72( 88.54%) 204. (0.00007) RY ( 9) C 7 s( 4.99%)p11.37( 56.77%)d 7.66( 38.24%) 205. (0.00005) RY (10) C 7 s( 21.03%)p 0.95( 19.98%)d 2.80( 58.99%) 206. (0.00004) RY (11) C 7 s( 20.79%)p 1.95( 40.61%)d 1.86( 38.60%) 207. (0.00003) RY (12) C 7 s( 37.75%)p 0.90( 34.02%)d 0.75( 28.23%) 208. (0.00002) RY (13) C 7 s( 52.67%)p 0.37( 19.26%)d 0.53( 28.07%) 209. (0.00001) RY (14) C 7 s( 0.00%)p 1.00( 46.38%)d 1.16( 53.62%) 210. (0.00001) RY (15) C 7 s( 22.95%)p 2.47( 56.59%)d 0.89( 20.46%) 211. (0.00000) RY (16) C 7 s( 29.38%)p 1.17( 34.48%)d 1.23( 36.14%) 212. (0.00000) RY (17) C 7 s( 33.69%)p 0.61( 20.64%)d 1.36( 45.67%) 213. (0.00000) RY (18) C 7 s( 7.10%)p 7.24( 51.37%)d 5.85( 41.54%) 214. (0.00000) RY (19) C 7 s( 0.00%)p 1.00( 45.23%)d 1.21( 54.77%) 215. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 71.82%)d 0.39( 28.18%) 216. (0.00000) RY (21) C 7 s( 0.00%)p 1.00( 26.79%)d 2.73( 73.21%) 217. (0.00000) RY (22) C 7 s( 0.85%)p 1.23( 1.05%)d99.99( 98.10%) 218. (0.00653) RY ( 1) C 8 s( 0.81%)p99.99( 91.80%)d 9.11( 7.39%) 0.0000 0.0477 0.0615 0.0427 -0.0151 -0.0035 0.5075 0.0589 -0.0156 -0.0295 0.8091 -0.0238 0.0265 0.0000 0.0000 0.0000 0.0000 -0.1026 -0.2170 0.0000 0.0000 0.0000 0.0000 -0.0820 -0.0781 -0.0525 -0.0259 219. (0.00375) RY ( 2) C 8 s( 5.36%)p15.05( 80.69%)d 2.60( 13.94%) 0.0000 0.0107 0.2271 0.0440 -0.0018 -0.0013 -0.7386 0.1189 0.0308 -0.0228 0.4889 -0.0125 0.0818 0.0000 0.0000 0.0000 0.0000 0.1151 0.2401 0.0000 0.0000 0.0000 0.0000 -0.1220 -0.1905 0.1138 0.0663 220. (0.00227) RY ( 3) C 8 s( 0.00%)p 1.00( 3.94%)d24.39( 96.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0398 -0.0800 0.1772 -0.0002 0.0000 0.0000 0.8386 0.0331 0.4988 -0.0867 0.0000 0.0000 0.0000 0.0000 221. (0.00180) RY ( 4) C 8 s( 10.31%)p 2.59( 26.75%)d 6.11( 62.94%) 0.0000 0.0226 0.2838 -0.1483 -0.0064 0.0005 0.2674 0.0538 -0.0404 -0.0260 -0.0325 0.4349 0.0247 0.0000 0.0000 0.0000 0.0000 0.2595 0.3443 0.0000 0.0000 0.0000 0.0000 -0.4154 0.3315 0.3432 0.2081 222. (0.00087) RY ( 5) C 8 s( 0.00%)p 1.00( 25.90%)d 2.86( 74.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 0.3541 0.3083 -0.1955 0.0000 0.0000 -0.4606 0.1889 0.6994 -0.0636 0.0000 0.0000 0.0000 0.0000 223. (0.00065) RY ( 6) C 8 s( 16.30%)p 2.19( 35.65%)d 2.95( 48.05%) 0.0000 0.0117 0.3985 -0.0613 0.0189 -0.0296 0.1865 0.3051 -0.3987 0.0040 -0.1210 -0.2147 -0.0896 0.0000 0.0000 0.0000 0.0000 -0.1744 0.1695 0.0000 0.0000 0.0000 0.0000 0.3916 -0.3506 0.3202 0.2063 224. (0.00051) RY ( 7) C 8 s( 24.64%)p 0.32( 7.85%)d 2.74( 67.51%) 0.0000 -0.0159 0.4957 0.0210 0.0003 -0.0067 -0.1578 -0.1234 0.1006 -0.0215 -0.1283 0.0865 0.0615 0.0000 0.0000 0.0000 0.0000 -0.6404 -0.4155 0.0000 0.0000 0.0000 0.0000 -0.2550 0.1408 0.0345 0.0800 225. (0.00039) RY ( 8) C 8 s( 0.00%)p 1.00( 82.04%)d 0.22( 17.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0230 0.8635 -0.0513 -0.2677 0.0000 0.0000 0.2776 -0.0545 -0.2791 0.1474 0.0000 0.0000 0.0000 0.0000 226. (0.00031) RY ( 9) C 8 s( 41.12%)p 0.94( 38.78%)d 0.49( 20.10%) 0.0000 -0.0089 0.3197 0.5521 -0.0639 -0.0008 0.0371 -0.3837 -0.4296 -0.0034 -0.0343 0.1075 -0.2046 0.0000 0.0000 0.0000 0.0000 0.1428 0.1424 0.0000 0.0000 0.0000 0.0000 -0.0804 -0.0736 -0.3065 -0.2333 227. (0.00025) RY (10) C 8 s( 3.45%)p 4.75( 16.38%)d23.24( 80.17%) 0.0000 -0.0014 0.1818 -0.0370 0.0080 -0.0197 -0.0073 -0.1078 0.1732 0.0023 0.1620 0.2375 0.1975 0.0000 0.0000 0.0000 0.0000 -0.2007 0.3364 0.0000 0.0000 0.0000 0.0000 0.6470 0.4294 -0.1461 -0.1549 228. (0.00005) RY (11) C 8 s( 47.83%)p 1.04( 49.72%)d 0.05( 2.45%) 229. (0.00004) RY (12) C 8 s( 8.98%)p 9.21( 82.76%)d 0.92( 8.25%) 230. (0.00004) RY (13) C 8 s( 24.09%)p 1.47( 35.48%)d 1.68( 40.43%) 231. (0.00003) RY (14) C 8 s( 0.00%)p 1.00( 58.78%)d 0.70( 41.22%) 232. (0.00002) RY (15) C 8 s( 19.03%)p 2.03( 38.58%)d 2.23( 42.39%) 233. (0.00001) RY (16) C 8 s( 6.96%)p 4.91( 34.19%)d 8.45( 58.85%) 234. (0.00000) RY (17) C 8 s( 71.66%)p 0.28( 20.17%)d 0.11( 8.17%) 235. (0.00000) RY (18) C 8 s( 0.00%)p 1.00( 27.82%)d 2.59( 72.18%) 236. (0.00000) RY (19) C 8 s( 19.09%)p 1.59( 30.32%)d 2.65( 50.59%) 237. (0.00000) RY (20) C 8 s( 0.00%)p 1.00( 75.84%)d 0.32( 24.16%) 238. (0.00000) RY (21) C 8 s( 0.00%)p 1.00( 25.87%)d 2.87( 74.13%) 239. (0.00000) RY (22) C 8 s( 0.78%)p14.08( 10.99%)d99.99( 88.23%) 240. (0.00393) RY ( 1) O 9 s( 0.00%)p 1.00( 97.50%)d 0.03( 2.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 0.9866 0.0223 0.0306 0.0000 0.0000 -0.1380 -0.0450 -0.0276 -0.0562 0.0000 0.0000 0.0000 0.0000 241. (0.00202) RY ( 2) O 9 s( 1.74%)p54.86( 95.69%)d 1.47( 2.56%) 0.0000 -0.0038 0.1214 -0.0498 0.0146 0.0081 0.5289 0.0257 0.0042 0.0050 -0.8217 -0.0293 -0.0181 0.0000 0.0000 0.0000 0.0000 -0.0077 0.0355 0.0000 0.0000 0.0000 0.0000 0.0619 -0.1411 -0.0186 0.0150 242. (0.00041) RY ( 3) O 9 s( 1.61%)p51.65( 82.98%)d 9.59( 15.41%) 0.0000 -0.0038 0.1244 -0.0095 0.0219 -0.0309 -0.6341 -0.4380 -0.0007 -0.0050 -0.3961 0.2784 -0.0230 0.0000 0.0000 0.0000 0.0000 0.2075 -0.0480 0.0000 0.0000 0.0000 0.0000 0.1935 0.0062 -0.2638 0.0406 243. (0.00019) RY ( 4) O 9 s( 33.89%)p 1.00( 33.77%)d 0.95( 32.35%) 0.0000 0.0056 0.5608 0.1552 -0.0158 0.0168 -0.0576 -0.3082 0.0082 0.0240 0.0995 -0.4757 -0.0476 0.0000 0.0000 0.0000 0.0000 -0.3084 0.0173 0.0000 0.0000 0.0000 0.0000 0.3523 -0.1838 0.2562 -0.0673 244. (0.00009) RY ( 5) O 9 s( 9.35%)p 1.25( 11.70%)d 8.45( 78.95%) 245. (0.00006) RY ( 6) O 9 s( 4.06%)p17.30( 70.28%)d 6.32( 25.66%) 246. (0.00005) RY ( 7) O 9 s( 0.00%)p 1.00( 95.91%)d 0.04( 4.09%) 247. (0.00003) RY ( 8) O 9 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 248. (0.00002) RY ( 9) O 9 s( 27.48%)p 1.99( 54.59%)d 0.65( 17.92%) 249. (0.00001) RY (10) O 9 s( 14.23%)p 1.73( 24.65%)d 4.30( 61.12%) 250. (0.00001) RY (11) O 9 s( 42.58%)p 0.29( 12.45%)d 1.06( 44.97%) 251. (0.00001) RY (12) O 9 s( 49.77%)p 0.54( 26.66%)d 0.47( 23.57%) 252. (0.00000) RY (13) O 9 s( 2.25%)p39.18( 88.19%)d 4.24( 9.55%) 253. (0.00000) RY (14) O 9 s( 0.00%)p 1.00( 85.37%)d 0.17( 14.63%) 254. (0.00000) RY (15) O 9 s( 47.35%)p 0.13( 6.36%)d 0.98( 46.28%) 255. (0.00000) RY (16) O 9 s( 30.44%)p 0.12( 3.71%)d 2.16( 65.85%) 256. (0.00000) RY (17) O 9 s( 0.00%)p 1.00( 8.97%)d10.15( 91.03%) 257. (0.00000) RY (18) O 9 s( 0.00%)p 1.00( 9.28%)d 9.78( 90.72%) 258. (0.00000) RY (19) O 9 s( 0.00%)p 1.00( 2.44%)d39.92( 97.56%) 259. (0.00000) RY (20) O 9 s( 10.92%)p 2.46( 26.87%)d 5.70( 62.21%) 260. (0.00000) RY (21) O 9 s( 23.35%)p 2.68( 62.67%)d 0.60( 13.98%) 261. (0.00000) RY (22) O 9 s( 1.05%)p 0.19( 0.20%)d94.24( 98.75%) 262. (0.00088) RY ( 1) H 10 s( 80.92%)p 0.24( 19.08%) 0.0069 0.8994 0.0154 -0.2748 -0.3395 0.0000 263. (0.00079) RY ( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 264. (0.00020) RY ( 3) H 10 s( 56.29%)p 0.78( 43.71%) 0.0208 0.1280 0.7390 -0.2793 0.5992 0.0000 265. (0.00017) RY ( 4) H 10 s( 38.64%)p 1.59( 61.36%) -0.0008 -0.3814 0.4908 -0.3641 -0.6936 0.0000 266. (0.00001) RY ( 5) H 10 s( 24.29%)p 3.12( 75.71%) 267. (0.00094) RY ( 1) H 11 s( 93.76%)p 0.07( 6.24%) 0.0089 0.9680 -0.0229 0.1184 -0.2199 0.0000 268. (0.00018) RY ( 2) H 11 s( 55.39%)p 0.81( 44.61%) -0.0235 0.1799 0.7218 -0.1040 0.6598 0.0000 269. (0.00009) RY ( 3) H 11 s( 1.69%)p58.28( 98.31%) 270. (0.00007) RY ( 4) H 11 s( 0.00%)p 1.00(100.00%) 271. (0.00003) RY ( 5) H 11 s( 49.29%)p 1.03( 50.71%) 272. (0.00087) RY ( 1) H 12 s( 97.80%)p 0.02( 2.20%) 0.0059 0.9887 -0.0195 0.1454 0.0300 0.0000 273. (0.00026) RY ( 2) H 12 s( 50.39%)p 0.98( 49.61%) -0.0251 0.0989 0.7025 -0.6384 0.2976 0.0000 274. (0.00008) RY ( 3) H 12 s( 1.18%)p83.69( 98.82%) 275. (0.00006) RY ( 4) H 12 s( 0.00%)p 1.00(100.00%) 276. (0.00002) RY ( 5) H 12 s( 50.78%)p 0.97( 49.22%) 277. (0.01144) RY ( 1) C 13 s( 15.30%)p 5.53( 84.58%)d 0.01( 0.12%) 0.0000 0.0558 0.3865 0.0099 -0.0209 0.0785 -0.8952 -0.0520 -0.0149 -0.0055 -0.1869 0.0146 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0092 -0.0227 0.0000 0.0000 0.0000 0.0000 0.0085 -0.0192 0.0095 -0.0051 278. (0.00425) RY ( 2) C 13 s( 29.31%)p 0.70( 20.39%)d 1.72( 50.31%) 0.0000 0.0077 0.5367 0.0698 -0.0069 0.0153 0.1501 -0.1071 0.0792 -0.0658 0.3594 0.1337 0.1095 0.0000 0.0000 0.0000 0.0000 -0.6264 0.1335 0.0000 0.0000 0.0000 0.0000 -0.1972 0.2192 0.0695 0.0337 279. (0.00206) RY ( 3) C 13 s( 5.03%)p11.26( 56.67%)d 7.61( 38.29%) 0.0000 0.0110 0.2125 -0.0710 0.0032 0.0372 -0.0436 -0.0265 -0.2216 0.0079 0.7153 -0.0192 0.0401 0.0000 0.0000 0.0000 0.0000 0.5394 -0.1180 0.0000 0.0000 0.0000 0.0000 0.1962 0.1964 0.0310 0.0066 280. (0.00197) RY ( 4) C 13 s( 0.00%)p 1.00( 2.44%)d39.93( 97.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0605 -0.1383 0.0212 0.0344 0.0000 0.0000 0.9509 0.2042 0.1707 0.0217 0.0000 0.0000 0.0000 0.0000 281. (0.00026) RY ( 5) C 13 s( 1.16%)p10.56( 12.27%)d74.52( 86.57%) 0.0000 -0.0031 0.0367 0.0997 -0.0179 -0.0204 0.0346 0.2019 0.1536 0.0148 -0.2175 0.0889 -0.0362 0.0000 0.0000 0.0000 0.0000 -0.0385 0.1841 0.0000 0.0000 0.0000 0.0000 0.6284 0.6323 -0.1513 -0.1125 282. (0.00021) RY ( 6) C 13 s( 1.66%)p25.39( 42.15%)d33.85( 56.19%) 0.0000 -0.0143 0.0810 0.0634 -0.0762 0.0193 0.0149 0.2605 0.0798 0.0078 0.0251 0.5695 0.1472 0.0000 0.0000 0.0000 0.0000 0.2707 0.4168 0.0000 0.0000 0.0000 0.0000 -0.2719 -0.1563 -0.3809 -0.2673 283. (0.00016) RY ( 7) C 13 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0315 0.8784 -0.3165 0.0118 0.0000 0.0000 0.1397 0.1966 -0.2395 -0.1080 0.0000 0.0000 0.0000 0.0000 284. (0.00016) RY ( 8) C 13 s( 37.42%)p 1.03( 38.36%)d 0.65( 24.22%) 0.0000 -0.0058 0.5832 0.1709 0.0694 0.0201 0.3507 0.0733 -0.2030 -0.0085 -0.4289 0.0622 -0.1604 0.0000 0.0000 0.0000 0.0000 0.3334 -0.0152 0.0000 0.0000 0.0000 0.0000 -0.0318 -0.0552 0.2549 0.2486 285. (0.00004) RY ( 9) C 13 s( 0.00%)p 1.00( 11.04%)d 8.06( 88.96%) 286. (0.00003) RY (10) C 13 s( 47.49%)p 0.54( 25.50%)d 0.57( 27.01%) 287. (0.00001) RY (11) C 13 s( 68.65%)p 0.32( 22.13%)d 0.13( 9.22%) 288. (0.00001) RY (12) C 13 s( 11.76%)p 4.27( 50.14%)d 3.24( 38.10%) 289. (0.00001) RY (13) C 13 s( 6.31%)p 3.50( 22.11%)d11.34( 71.57%) 290. (0.00000) RY (14) C 13 s( 0.00%)p 1.00( 89.94%)d 0.11( 10.06%) 291. (0.00000) RY (15) C 13 s( 7.08%)p 4.95( 35.04%)d 8.18( 57.89%) 292. (0.00000) RY (16) C 13 s( 60.46%)p 0.51( 30.85%)d 0.14( 8.69%) 293. (0.00000) RY (17) C 13 s( 2.15%)p36.42( 78.24%)d 9.13( 19.61%) 294. (0.00000) RY (18) C 13 s( 0.00%)p 1.00( 11.61%)d 7.61( 88.39%) 295. (0.00000) RY (19) C 13 s( 2.97%)p14.27( 42.37%)d18.40( 54.66%) 296. (0.00000) RY (20) C 13 s( 0.00%)p 1.00( 69.42%)d 0.44( 30.58%) 297. (0.00000) RY (21) C 13 s( 0.00%)p 1.00( 28.63%)d 2.49( 71.37%) 298. (0.00000) RY (22) C 13 s( 3.11%)p12.88( 40.01%)d18.31( 56.89%) 299. (0.00354) RY ( 1) O 14 s( 0.01%)p 1.00( 96.90%)d 0.03( 3.09%) 0.0000 0.0000 0.0009 0.0075 0.0000 0.0042 -0.2525 -0.0538 0.0074 0.0150 -0.9492 0.0325 -0.0077 0.0000 0.0000 0.0000 0.0000 0.1081 -0.1229 0.0000 0.0000 0.0000 0.0000 0.0196 -0.0486 0.0366 -0.0074 300. (0.00075) RY ( 2) O 14 s( 0.00%)p 1.00( 97.12%)d 0.03( 2.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.9822 0.0773 0.0220 0.0000 0.0000 0.0710 0.0797 0.1289 -0.0278 0.0000 0.0000 0.0000 0.0000 301. (0.00046) RY ( 3) O 14 s( 37.11%)p 1.66( 61.61%)d 0.03( 1.28%) 0.0000 0.0010 0.6064 0.0578 0.0014 -0.0081 0.4575 0.6140 -0.0564 0.0042 -0.1443 -0.0756 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0511 -0.0276 0.0000 0.0000 0.0000 0.0000 -0.0312 -0.0674 0.0561 0.0281 302. (0.00008) RY ( 4) O 14 s( 3.84%)p 2.78( 10.67%)d22.26( 85.49%) 303. (0.00002) RY ( 5) O 14 s( 4.38%)p16.59( 72.69%)d 5.23( 22.93%) 304. (0.00001) RY ( 6) O 14 s( 0.00%)p 1.00( 83.14%)d 0.20( 16.86%) 305. (0.00001) RY ( 7) O 14 s( 49.89%)p 0.94( 46.66%)d 0.07( 3.46%) 306. (0.00000) RY ( 8) O 14 s( 7.90%)p 6.70( 52.91%)d 4.96( 39.20%) 307. (0.00000) RY ( 9) O 14 s( 13.70%)p 3.94( 53.93%)d 2.36( 32.37%) 308. (0.00000) RY (10) O 14 s( 43.93%)p 0.53( 23.07%)d 0.75( 33.00%) 309. (0.00000) RY (11) O 14 s( 1.65%)p41.52( 68.45%)d18.14( 29.90%) 310. (0.00000) RY (12) O 14 s( 40.87%)p 0.53( 21.70%)d 0.92( 37.43%) 311. (0.00000) RY (13) O 14 s( 26.49%)p 1.09( 28.85%)d 1.69( 44.66%) 312. (0.00000) RY (14) O 14 s( 0.00%)p 1.00( 95.50%)d 0.05( 4.50%) 313. (0.00000) RY (15) O 14 s( 3.57%)p 0.84( 3.00%)d26.16( 93.42%) 314. (0.00000) RY (16) O 14 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 315. (0.00000) RY (17) O 14 s( 0.00%)p 1.00( 1.81%)d54.18( 98.19%) 316. (0.00000) RY (18) O 14 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 317. (0.00000) RY (19) O 14 s( 0.00%)p 1.00( 2.59%)d37.56( 97.41%) 318. (0.00000) RY (20) O 14 s( 21.00%)p 1.99( 41.73%)d 1.78( 37.27%) 319. (0.00000) RY (21) O 14 s( 38.66%)p 0.12( 4.71%)d 1.46( 56.62%) 320. (0.00000) RY (22) O 14 s( 7.05%)p 1.99( 14.00%)d11.20( 78.95%) 321. (0.00153) RY ( 1) H 15 s( 98.29%)p 0.02( 1.71%) 0.0030 0.9914 0.0040 -0.0909 -0.0942 0.0000 322. (0.00016) RY ( 2) H 15 s( 12.37%)p 7.09( 87.63%) -0.0383 -0.0777 0.3408 0.1276 -0.9274 0.0000 323. (0.00004) RY ( 3) H 15 s( 15.83%)p 5.32( 84.17%) 324. (0.00003) RY ( 4) H 15 s( 73.69%)p 0.36( 26.31%) 325. (0.00002) RY ( 5) H 15 s( 0.00%)p 1.00(100.00%) 326. (0.00080) RY ( 1) H 16 s( 99.59%)p 0.00( 0.41%) 0.0038 0.9979 0.0074 0.0151 0.0625 0.0000 327. (0.00024) RY ( 2) H 16 s( 57.59%)p 0.74( 42.41%) 0.0237 -0.0449 0.7572 -0.0841 0.6458 0.0000 328. (0.00011) RY ( 3) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 329. (0.00006) RY ( 4) H 16 s( 0.46%)p99.99( 99.54%) 330. (0.00004) RY ( 5) H 16 s( 42.51%)p 1.35( 57.49%) 331. (0.00026) RY ( 1) H 17 s( 94.30%)p 0.06( 5.70%) 0.0092 0.9710 0.0096 -0.2387 0.0051 0.0000 332. (0.00004) RY ( 2) H 17 s( 20.82%)p 3.80( 79.18%) 333. (0.00002) RY ( 3) H 17 s( 0.00%)p 1.00(100.00%) 334. (0.00001) RY ( 4) H 17 s( 84.56%)p 0.18( 15.44%) 335. (0.00001) RY ( 5) H 17 s( 0.46%)p99.99( 99.54%) 336. (0.00087) RY ( 1) H 18 s( 99.58%)p 0.00( 0.42%) 0.0014 0.9979 0.0005 0.0063 0.0302 -0.0572 337. (0.00006) RY ( 2) H 18 s( 64.24%)p 0.56( 35.76%) 338. (0.00005) RY ( 3) H 18 s( 7.55%)p12.24( 92.45%) 339. (0.00002) RY ( 4) H 18 s( 4.71%)p20.21( 95.29%) 340. (0.00001) RY ( 5) H 18 s( 24.03%)p 3.16( 75.97%) 341. (0.00087) RY ( 1) H 19 s( 99.58%)p 0.00( 0.42%) 0.0014 0.9979 0.0005 0.0063 0.0302 0.0572 342. (0.00006) RY ( 2) H 19 s( 64.24%)p 0.56( 35.76%) 343. (0.00005) RY ( 3) H 19 s( 7.55%)p12.24( 92.45%) 344. (0.00002) RY ( 4) H 19 s( 4.71%)p20.21( 95.29%) 345. (0.00001) RY ( 5) H 19 s( 24.03%)p 3.16( 75.97%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) O 2 -- -- 90.0 227.4 -- -- -- -- 13. LP ( 2) O 2 -- -- 179.4 35.4 -- -- -- -- 14. LP ( 1) O 9 -- -- 90.0 274.6 -- -- -- -- 15. LP ( 2) O 9 -- -- 179.3 88.1 -- -- -- -- 16. LP ( 1) O 14 -- -- 90.0 350.2 -- -- -- -- 17. LP ( 2) O 14 -- -- 90.0 258.1 -- -- -- -- 18. BD ( 1) C 1- O 2 90.0 285.6 90.0 286.6 1.0 -- -- -- 20. BD ( 1) C 1- H 18 35.1 53.6 34.3 51.0 1.7 -- -- -- 21. BD ( 1) C 1- H 19 144.9 53.6 145.7 51.0 1.7 -- -- -- 22. BD ( 1) O 2- C 3 90.0 349.2 90.0 350.8 1.6 90.0 166.9 2.3 23. BD ( 1) C 3- C 4 90.0 43.0 90.0 46.2 3.2 90.0 220.8 2.2 24. BD ( 2) C 3- C 4 90.0 43.0 1.7 14.5 88.5 1.6 239.4 88.4 25. BD ( 1) C 3- C 8 90.0 283.0 90.0 280.5 2.5 90.0 105.6 2.5 28. BD ( 1) C 5- C 6 90.0 282.9 -- -- -- 90.0 101.5 1.4 29. BD ( 2) C 5- C 6 90.0 282.9 1.0 269.4 89.0 178.4 124.3 88.5 30. BD ( 1) C 5- C 13 90.0 43.9 -- -- -- 90.0 225.7 1.8 31. BD ( 1) C 6- C 7 90.0 222.8 90.0 224.9 2.1 90.0 40.8 2.0 33. BD ( 1) C 7- C 8 90.0 162.8 90.0 164.5 1.7 90.0 339.7 3.1 34. BD ( 2) C 7- C 8 90.0 162.8 1.5 129.2 88.7 1.8 10.5 88.4 37. BD ( 1) O 9- H 10 90.0 150.4 90.0 153.2 2.7 -- -- -- 39. BD ( 2) C 13- O 14 90.0 348.9 175.9 349.4 85.9 178.6 169.1 88.6 40. BD ( 1) C 13- H 15 90.0 109.1 90.0 106.9 2.3 -- -- -- Fock matrix unavailable for this wavefunction; can't print NHO Fock matrix Fock matrix unavailable for this wavefunction; can't print NBO Fock matrix NATURAL BOND ORBITALS (Summary): NBO Occupancy ======================================== Molecular unit 1 (C8H8O3) ------ Lewis --------------------------- 1. CR ( 1) C 1 2.00000 2. CR ( 1) O 2 2.00000 3. CR ( 1) C 3 2.00000 4. CR ( 1) C 4 2.00000 5. CR ( 1) C 5 2.00000 6. CR ( 1) C 6 2.00000 7. CR ( 1) C 7 2.00000 8. CR ( 1) C 8 2.00000 9. CR ( 1) O 9 2.00000 10. CR ( 1) C 13 2.00000 11. CR ( 1) O 14 2.00000 12. LP ( 1) O 2 1.96909 13. LP ( 2) O 2 1.90664 14. LP ( 1) O 9 1.98331 15. LP ( 2) O 9 1.90566 16. LP ( 1) O 14 1.98602 17. LP ( 2) O 14 1.91139 18. BD ( 1) C 1- O 2 1.99240 19. BD ( 1) C 1- H 17 1.99370 20. BD ( 1) C 1- H 18 1.99542 21. BD ( 1) C 1- H 19 1.99542 22. BD ( 1) O 2- C 3 1.99188 23. BD ( 1) C 3- C 4 1.97809 24. BD ( 2) C 3- C 4 1.70230 25. BD ( 1) C 3- C 8 1.97426 26. BD ( 1) C 4- C 5 1.97397 27. BD ( 1) C 4- H 16 1.98062 28. BD ( 1) C 5- C 6 1.97481 29. BD ( 2) C 5- C 6 1.65550 30. BD ( 1) C 5- C 13 1.98358 31. BD ( 1) C 6- C 7 1.97750 32. BD ( 1) C 6- H 12 1.98238 33. BD ( 1) C 7- C 8 1.97759 34. BD ( 2) C 7- C 8 1.62890 35. BD ( 1) C 7- H 11 1.98270 36. BD ( 1) C 8- O 9 1.99412 37. BD ( 1) O 9- H 10 1.98836 38. BD ( 1) C 13- O 14 1.99546 39. BD ( 2) C 13- O 14 1.98768 40. BD ( 1) C 13- H 15 1.98874 ------ non-Lewis ----------------------- 41. BD*( 1) C 1- O 2 0.00640 42. BD*( 1) C 1- H 17 0.00680 43. BD*( 1) C 1- H 18 0.01432 44. BD*( 1) C 1- H 19 0.01432 45. BD*( 1) O 2- C 3 0.01937 46. BD*( 1) C 3- C 4 0.02110 47. BD*( 2) C 3- C 4 0.35297 48. BD*( 1) C 3- C 8 0.03133 49. BD*( 1) C 4- C 5 0.01792 50. BD*( 1) C 4- H 16 0.01121 51. BD*( 1) C 5- C 6 0.02088 52. BD*( 2) C 5- C 6 0.37776 53. BD*( 1) C 5- C 13 0.04604 54. BD*( 1) C 6- C 7 0.00987 55. BD*( 1) C 6- H 12 0.01058 56. BD*( 1) C 7- C 8 0.01889 57. BD*( 2) C 7- C 8 0.34166 58. BD*( 1) C 7- H 11 0.01018 59. BD*( 1) C 8- O 9 0.01314 60. BD*( 1) O 9- H 10 0.00894 61. BD*( 1) C 13- O 14 0.00213 62. BD*( 2) C 13- O 14 0.08980 63. BD*( 1) C 13- H 15 0.05099 64. RY ( 1) C 1 0.00213 65. RY ( 2) C 1 0.00135 66. RY ( 3) C 1 0.00089 67. RY ( 4) C 1 0.00028 68. RY ( 5) C 1 0.00021 69. RY ( 6) C 1 0.00006 70. RY ( 7) C 1 0.00003 71. RY ( 8) C 1 0.00002 72. RY ( 9) C 1 0.00001 73. RY (10) C 1 0.00001 74. RY (11) C 1 0.00000 75. RY (12) C 1 0.00000 76. RY (13) C 1 0.00000 77. RY (14) C 1 0.00000 78. RY (15) C 1 0.00000 79. RY (16) C 1 0.00000 80. RY (17) C 1 0.00000 81. RY (18) C 1 0.00000 82. RY (19) C 1 0.00000 83. RY (20) C 1 0.00000 84. RY (21) C 1 0.00000 85. RY (22) C 1 0.00000 86. RY ( 1) O 2 0.00628 87. RY ( 2) O 2 0.00323 88. RY ( 3) O 2 0.00086 89. RY ( 4) O 2 0.00042 90. RY ( 5) O 2 0.00030 91. RY ( 6) O 2 0.00014 92. RY ( 7) O 2 0.00011 93. RY ( 8) O 2 0.00007 94. RY ( 9) O 2 0.00006 95. RY (10) O 2 0.00003 96. RY (11) O 2 0.00001 97. RY (12) O 2 0.00001 98. RY (13) O 2 0.00001 99. RY (14) O 2 0.00000 100. RY (15) O 2 0.00000 101. RY (16) O 2 0.00000 102. RY (17) O 2 0.00000 103. RY (18) O 2 0.00000 104. RY (19) O 2 0.00000 105. RY (20) O 2 0.00000 106. RY (21) O 2 0.00000 107. RY (22) O 2 0.00000 108. RY ( 1) C 3 0.00578 109. RY ( 2) C 3 0.00363 110. RY ( 3) C 3 0.00161 111. RY ( 4) C 3 0.00156 112. RY ( 5) C 3 0.00107 113. RY ( 6) C 3 0.00074 114. RY ( 7) C 3 0.00044 115. RY ( 8) C 3 0.00043 116. RY ( 9) C 3 0.00027 117. RY (10) C 3 0.00013 118. RY (11) C 3 0.00012 119. RY (12) C 3 0.00006 120. RY (13) C 3 0.00006 121. RY (14) C 3 0.00003 122. RY (15) C 3 0.00003 123. RY (16) C 3 0.00003 124. RY (17) C 3 0.00002 125. RY (18) C 3 0.00001 126. RY (19) C 3 0.00001 127. RY (20) C 3 0.00000 128. RY (21) C 3 0.00000 129. RY (22) C 3 0.00000 130. RY ( 1) C 4 0.00531 131. RY ( 2) C 4 0.00216 132. RY ( 3) C 4 0.00141 133. RY ( 4) C 4 0.00113 134. RY ( 5) C 4 0.00068 135. RY ( 6) C 4 0.00030 136. RY ( 7) C 4 0.00027 137. RY ( 8) C 4 0.00020 138. RY ( 9) C 4 0.00012 139. RY (10) C 4 0.00007 140. RY (11) C 4 0.00007 141. RY (12) C 4 0.00006 142. RY (13) C 4 0.00004 143. RY (14) C 4 0.00001 144. RY (15) C 4 0.00001 145. RY (16) C 4 0.00001 146. RY (17) C 4 0.00001 147. RY (18) C 4 0.00001 148. RY (19) C 4 0.00000 149. RY (20) C 4 0.00000 150. RY (21) C 4 0.00000 151. RY (22) C 4 0.00000 152. RY ( 1) C 5 0.00861 153. RY ( 2) C 5 0.00418 154. RY ( 3) C 5 0.00126 155. RY ( 4) C 5 0.00064 156. RY ( 5) C 5 0.00059 157. RY ( 6) C 5 0.00053 158. RY ( 7) C 5 0.00037 159. RY ( 8) C 5 0.00025 160. RY ( 9) C 5 0.00021 161. RY (10) C 5 0.00018 162. RY (11) C 5 0.00012 163. RY (12) C 5 0.00008 164. RY (13) C 5 0.00003 165. RY (14) C 5 0.00002 166. RY (15) C 5 0.00001 167. RY (16) C 5 0.00001 168. RY (17) C 5 0.00001 169. RY (18) C 5 0.00000 170. RY (19) C 5 0.00000 171. RY (20) C 5 0.00000 172. RY (21) C 5 0.00000 173. RY (22) C 5 0.00000 174. RY ( 1) C 6 0.00633 175. RY ( 2) C 6 0.00295 176. RY ( 3) C 6 0.00159 177. RY ( 4) C 6 0.00053 178. RY ( 5) C 6 0.00041 179. RY ( 6) C 6 0.00033 180. RY ( 7) C 6 0.00023 181. RY ( 8) C 6 0.00016 182. RY ( 9) C 6 0.00011 183. RY (10) C 6 0.00005 184. RY (11) C 6 0.00003 185. RY (12) C 6 0.00002 186. RY (13) C 6 0.00001 187. RY (14) C 6 0.00001 188. RY (15) C 6 0.00000 189. RY (16) C 6 0.00000 190. RY (17) C 6 0.00000 191. RY (18) C 6 0.00000 192. RY (19) C 6 0.00000 193. RY (20) C 6 0.00000 194. RY (21) C 6 0.00000 195. RY (22) C 6 0.00000 196. RY ( 1) C 7 0.00635 197. RY ( 2) C 7 0.00251 198. RY ( 3) C 7 0.00099 199. RY ( 4) C 7 0.00066 200. RY ( 5) C 7 0.00050 201. RY ( 6) C 7 0.00021 202. RY ( 7) C 7 0.00015 203. RY ( 8) C 7 0.00009 204. RY ( 9) C 7 0.00007 205. RY (10) C 7 0.00005 206. RY (11) C 7 0.00004 207. RY (12) C 7 0.00003 208. RY (13) C 7 0.00002 209. RY (14) C 7 0.00001 210. RY (15) C 7 0.00001 211. RY (16) C 7 0.00000 212. RY (17) C 7 0.00000 213. RY (18) C 7 0.00000 214. RY (19) C 7 0.00000 215. RY (20) C 7 0.00000 216. RY (21) C 7 0.00000 217. RY (22) C 7 0.00000 218. RY ( 1) C 8 0.00653 219. RY ( 2) C 8 0.00375 220. RY ( 3) C 8 0.00227 221. RY ( 4) C 8 0.00180 222. RY ( 5) C 8 0.00087 223. RY ( 6) C 8 0.00065 224. RY ( 7) C 8 0.00051 225. RY ( 8) C 8 0.00039 226. RY ( 9) C 8 0.00031 227. RY (10) C 8 0.00025 228. RY (11) C 8 0.00005 229. RY (12) C 8 0.00004 230. RY (13) C 8 0.00004 231. RY (14) C 8 0.00003 232. RY (15) C 8 0.00002 233. RY (16) C 8 0.00001 234. RY (17) C 8 0.00000 235. RY (18) C 8 0.00000 236. RY (19) C 8 0.00000 237. RY (20) C 8 0.00000 238. RY (21) C 8 0.00000 239. RY (22) C 8 0.00000 240. RY ( 1) O 9 0.00393 241. RY ( 2) O 9 0.00202 242. RY ( 3) O 9 0.00041 243. RY ( 4) O 9 0.00019 244. RY ( 5) O 9 0.00009 245. RY ( 6) O 9 0.00006 246. RY ( 7) O 9 0.00005 247. RY ( 8) O 9 0.00003 248. RY ( 9) O 9 0.00002 249. RY (10) O 9 0.00001 250. RY (11) O 9 0.00001 251. RY (12) O 9 0.00001 252. RY (13) O 9 0.00000 253. RY (14) O 9 0.00000 254. RY (15) O 9 0.00000 255. RY (16) O 9 0.00000 256. RY (17) O 9 0.00000 257. RY (18) O 9 0.00000 258. RY (19) O 9 0.00000 259. RY (20) O 9 0.00000 260. RY (21) O 9 0.00000 261. RY (22) O 9 0.00000 262. RY ( 1) H 10 0.00088 263. RY ( 2) H 10 0.00079 264. RY ( 3) H 10 0.00020 265. RY ( 4) H 10 0.00017 266. RY ( 5) H 10 0.00001 267. RY ( 1) H 11 0.00094 268. RY ( 2) H 11 0.00018 269. RY ( 3) H 11 0.00009 270. RY ( 4) H 11 0.00007 271. RY ( 5) H 11 0.00003 272. RY ( 1) H 12 0.00087 273. RY ( 2) H 12 0.00026 274. RY ( 3) H 12 0.00008 275. RY ( 4) H 12 0.00006 276. RY ( 5) H 12 0.00002 277. RY ( 1) C 13 0.01144 278. RY ( 2) C 13 0.00425 279. RY ( 3) C 13 0.00206 280. RY ( 4) C 13 0.00197 281. RY ( 5) C 13 0.00026 282. RY ( 6) C 13 0.00021 283. RY ( 7) C 13 0.00016 284. RY ( 8) C 13 0.00016 285. RY ( 9) C 13 0.00004 286. RY (10) C 13 0.00003 287. RY (11) C 13 0.00001 288. RY (12) C 13 0.00001 289. RY (13) C 13 0.00001 290. RY (14) C 13 0.00000 291. RY (15) C 13 0.00000 292. RY (16) C 13 0.00000 293. RY (17) C 13 0.00000 294. RY (18) C 13 0.00000 295. RY (19) C 13 0.00000 296. RY (20) C 13 0.00000 297. RY (21) C 13 0.00000 298. RY (22) C 13 0.00000 299. RY ( 1) O 14 0.00354 300. RY ( 2) O 14 0.00075 301. RY ( 3) O 14 0.00046 302. RY ( 4) O 14 0.00008 303. RY ( 5) O 14 0.00002 304. RY ( 6) O 14 0.00001 305. RY ( 7) O 14 0.00001 306. RY ( 8) O 14 0.00000 307. RY ( 9) O 14 0.00000 308. RY (10) O 14 0.00000 309. RY (11) O 14 0.00000 310. RY (12) O 14 0.00000 311. RY (13) O 14 0.00000 312. RY (14) O 14 0.00000 313. RY (15) O 14 0.00000 314. RY (16) O 14 0.00000 315. RY (17) O 14 0.00000 316. RY (18) O 14 0.00000 317. RY (19) O 14 0.00000 318. RY (20) O 14 0.00000 319. RY (21) O 14 0.00000 320. RY (22) O 14 0.00000 321. RY ( 1) H 15 0.00153 322. RY ( 2) H 15 0.00016 323. RY ( 3) H 15 0.00004 324. RY ( 4) H 15 0.00003 325. RY ( 5) H 15 0.00002 326. RY ( 1) H 16 0.00080 327. RY ( 2) H 16 0.00024 328. RY ( 3) H 16 0.00011 329. RY ( 4) H 16 0.00006 330. RY ( 5) H 16 0.00004 331. RY ( 1) H 17 0.00026 332. RY ( 2) H 17 0.00004 333. RY ( 3) H 17 0.00002 334. RY ( 4) H 17 0.00001 335. RY ( 5) H 17 0.00001 336. RY ( 1) H 18 0.00087 337. RY ( 2) H 18 0.00006 338. RY ( 3) H 18 0.00005 339. RY ( 4) H 18 0.00002 340. RY ( 5) H 18 0.00001 341. RY ( 1) H 19 0.00087 342. RY ( 2) H 19 0.00006 343. RY ( 3) H 19 0.00005 344. RY ( 4) H 19 0.00002 345. RY ( 5) H 19 0.00001 ------------------------------- Total Lewis 78.35747 ( 97.9468%) Valence non-Lewis 1.49662 ( 1.8708%) Rydberg non-Lewis 0.14590 ( 0.1824%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 9 2 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 3 4 S 3 8 S 4 5 S 4 16 D 5 6 S 5 13 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 5180712 words of 99630179 available 69 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 28 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.4 above minimum (rhomin=1.64253) Initial loops searched 145 bonding pattern(s); 2 were retained Reference 1: rho*=1.72278, f(w)=0.96625 converged after 89 iterations Reference 2: rho*=1.64253, f(w)=0.96355 converged after 75 iterations Multi-ref( 2): D(W)=0.03445, F(W)=0.27027 converged after 213 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.48631 1.72278 0.05129 0.96625 0.97836 0.97836 2 0.51369 1.64253 0.04751 0.96355 0.97661 0.97661 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 1 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. O 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. C 0 0 0 0 1 0 0 0 0 0 0 0 0 2 1 0 0 14. O 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. O 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. C 0 0 8. C 0 0 9. O 0 0 10. H 0 0 11. H 0 0 12. H 0 0 13. C 0 0 14. O 0 0 15. H 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 29.88 2* 27.51 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 4.09 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 4 1.87 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 5 1.74 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 6 1.32 C 13- O 14, ( C 13- H 15), ( O 14), H 15 7 1.27 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 8 1.25 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 13- O 14, ( C 13- H 15), ( O 14), H 15 9 1.09 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 10 1.07 ( C 5- C 6), C 5- C 13, ( C 13- O 14), O 14 11 0.98 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- O 14, ( C 13- O 14), C 13 12 (2) 0.89 ( C 5- C 13), C 13- O 14, C 5, ( O 14) 13 0.89 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 14 (2) 0.86 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 13), C 6- C 7, ( C 7- C 8), C 13- O 14, C 5, ( O 14) 15 (2) 0.81 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- O 9, C 3, ( O 9) 16 (2) 0.70 ( C 7- C 8), C 8- O 9, C 7, ( O 9) 17 0.67 ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- O 14), O 14 18 0.63 ( C 7- C 8), C 8- O 14, ( C 13- O 14), C 13 19 0.54 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 8 20 (2) 0.53 O 2- C 3, ( C 3- C 4), ( O 2), C 4 21 0.43 ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 5- O 9, C 6- C 7, ( C 7- C 8), C 4, ( O 9) 22 (2) 0.43 C 1- O 2, ( C 1- H 18), ( O 2), H 18 23 (2) 0.43 C 1- O 2, ( C 1- H 19), ( O 2), H 19 24 0.41 C 1- O 2, ( C 1- H 18), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 18 25 0.41 C 1- O 2, ( C 1- H 19), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 19 26 0.41 ( C 3- C 4), C 3- C 8, C 4- O 9, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5, ( O 9) 27 0.39 ( C 5- C 6), C 5- O 9, C 6, ( O 9) 28 0.38 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- O 14, ( C 7- C 8), ( C 13- O 14), C 13 29 0.38 O 2- C 4, ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 5 30 0.37 ( C 5- C 6), C 6- O 9, C 5, ( O 9) 31 0.36 ( C 3- C 4), C 3- O 9, C 4, ( O 9) 32 0.34 O 2- C 6, ( C 5- C 6), ( O 2), C 5 33 0.34 O 2- C 5, ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 4 34 0.34 O 2- C 8, ( C 7- C 8), ( O 2), C 7 35 0.33 ( C 3- C 4), C 4- O 9, C 3, ( O 9) 36 0.33 O 2- C 5, ( C 5- C 6), ( O 2), C 6 37 0.32 ( C 3- C 4), C 4- O 14, ( C 13- O 14), C 13 38 0.32 O 2- C 7, ( C 7- C 8), ( O 2), C 8 39 0.25 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 7- C 8), C 7- O 9, C 6, ( O 9) 40 0.23 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 41 0.23 ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- O 14), C 4 42 0.22 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- O 9, ( C 7- C 8), C 7, ( O 9) 43 0.21 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1 44 0.21 O 2- C 6, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 7- C 8), ( O 2), C 7 45 0.21 ( C 5- C 6), C 5- C 13, ( C 13- H 15), C 6 46 0.20 O 2- C 7, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 7- C 8), ( O 2), C 6 47 0.20 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- H 15), C 6 48 0.20 ( C 3- C 4), C 3- C 8, ( C 8- O 9), O 9 49 0.19 ( C 3- C 8), C 8- O 9, C 3, ( O 9) 50 0.19 O 9- O 14, ( C 13- O 14), ( O 9), C 13 51 0.19 O 9- C 13, ( C 13- O 14), ( O 9), O 14 52 0.18 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- O 9), O 9 53 0.18 ( O 2- C 3), C 3- C 4, ( C 4- H 16), O 2 54 0.18 ( O 2- C 3), C 3- C 8, C 4- C 5, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 2 55 0.16 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 56 0.16 O 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 4 57 0.16 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 9- O 14, ( C 13- O 14), ( O 9), C 13 58 0.16 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 9- C 13, ( C 13- O 14), ( O 9), O 14 59 0.16 ( C 3- C 4), C 4- C 5, ( C 5- C 13), C 3 60 0.15 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), O 2 61 0.15 ( C 6- C 7), C 7- C 8, ( C 8- O 9), O 9 62 0.15 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 13), C 6- C 7, ( C 7- C 8), C 3 63 0.15 C 4- C 5, ( C 4- H 16), ( C 5- C 6), H 16 64 0.14 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- O 9, C 7, ( O 9) 65 0.14 ( C 4- C 5), C 5- O 14, C 4, ( O 14) 66 0.14 ( C 4- C 5), C 4- O 14, C 5, ( O 14) 67 0.14 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- O 9), O 9 68 0.14 C 1- O 2, ( C 1- H 17), ( O 2- C 3), H 17 69 0.14 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 16), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 16 70 0.13 ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, C 8 71 0.13 ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 5- O 14, C 6- C 7, ( C 7- C 8), C 4, ( O 14) 72 0.13 ( C 3- C 4), ( C 3- C 8), C 3, C 8 73 0.13 ( C 3- C 4), C 3- C 8, C 4- O 14, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5, ( O 14) 74 0.13 C 6- C 7, ( C 6- H 12), ( C 7- C 8), C 8 75 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 12), ( C 7- C 8), ( C 7- C 8), C 8 76 0.13 C 1- O 2, ( C 1- H 17), ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 17 77 0.12 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 78 0.12 ( C 3- C 8), C 8- O 9, ( O 9- H 10), C 3 79 0.12 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 80 0.12 ( O 2- C 3), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 2 81 0.12 C 1- O 2, ( C 1- H 17), ( O 2), H 17 82 0.11 ( C 7- C 8), C 8- O 9, ( O 9- H 10), C 7 83 0.11 C 6- C 7, ( C 6- H 12), ( C 7- H 11), H 11 84 0.11 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- O 9, ( O 9- H 10), C 3 85 0.11 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 86 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- O 9, ( O 9- H 10), C 7 87 0.11 C 1- O 2, ( C 1- H 17), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 17 88 0.11 ( C 4- C 5), ( C 4- H 16), C 4, H 16 89 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 12), ( C 7- C 8), ( C 7- H 11), H 11 90 0.11 C 3- C 4, ( C 3- C 8), ( C 4- H 16), H 16 91 0.10 C 1- O 2, ( C 1- H 17), ( O 2- C 3), C 3 92 0.10 ( C 3- C 4), C 3- C 8, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, H 16 93 0.10 ( C 3- C 4), ( C 4- C 5), C 3, C 4 94 0.10 ( C 5- C 6), ( C 6- C 7), C 5, C 6 95-179 6.26 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0044 1.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.5921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0171 1.9492 1.0061 0.0038 0.0067 0.0055 0.0052 0.0034 0.0015 c 0.5921 --- 0.6322 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4250 --- 0.3739 0.0037 0.0067 0.0055 0.0052 0.0034 0.0015 3. C t 0.0000 1.0061 0.0480 1.4948 0.0000 0.0000 0.0000 1.4103 0.0036 c 0.0000 0.6322 --- 1.4253 0.0000 0.0000 0.0000 1.3403 0.0000 i 0.0000 0.3739 --- 0.0695 0.0000 0.0000 0.0000 0.0700 0.0036 4. C t 0.0000 0.0038 1.4948 0.0485 1.4208 0.0000 0.0000 0.0000 0.0074 c 0.0000 0.0001 1.4253 --- 1.3651 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0037 0.0695 --- 0.0558 0.0000 0.0000 0.0000 0.0074 5. C t 0.0000 0.0067 0.0000 1.4208 0.0882 1.4414 0.0000 0.0000 0.0082 c 0.0000 0.0000 0.0000 1.3651 --- 1.3466 0.0000 0.0000 0.0001 i 0.0000 0.0067 0.0000 0.0558 --- 0.0948 0.0000 0.0000 0.0081 6. C t 0.0000 0.0055 0.0000 0.0000 1.4414 0.0402 1.4711 0.0000 0.0058 c 0.0000 0.0000 0.0000 0.0000 1.3466 --- 1.3831 0.0000 0.0000 i 0.0000 0.0055 0.0000 0.0000 0.0948 --- 0.0881 0.0000 0.0058 7. C t 0.0000 0.0052 0.0000 0.0000 0.0000 1.4711 0.0391 1.4569 0.0025 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3831 --- 1.3602 0.0000 i 0.0000 0.0052 0.0000 0.0000 0.0000 0.0881 --- 0.0967 0.0025 8. C t 0.0000 0.0034 1.4103 0.0000 0.0000 0.0000 1.4569 0.0419 1.0154 c 0.0000 0.0000 1.3403 0.0000 0.0000 0.0000 1.3602 --- 0.6567 i 0.0000 0.0034 0.0700 0.0000 0.0000 0.0000 0.0967 --- 0.3587 9. O t 0.0000 0.0015 0.0036 0.0074 0.0082 0.0058 0.0025 1.0154 1.9568 c 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.6567 --- i 0.0000 0.0015 0.0036 0.0074 0.0081 0.0058 0.0025 0.3587 --- 10. H t 0.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9899 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4865 i 0.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5035 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9863 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7738 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2125 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9857 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7641 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2216 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.9955 0.0000 0.0000 0.0000 0.0035 c 0.0000 0.0000 0.0000 0.0000 0.9094 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0861 0.0000 0.0000 0.0000 0.0035 14. O t 0.0000 0.0000 0.0000 0.0067 0.0028 0.0038 0.0000 0.0168 0.0035 c 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 i 0.0000 0.0000 0.0000 0.0067 0.0028 0.0038 0.0000 0.0167 0.0035 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7822 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2027 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9931 0.9916 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8234 0.8367 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1697 0.1548 2. O t 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0067 0.0000 0.9849 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.7822 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0067 0.0000 0.2027 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.9955 0.0028 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9094 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0861 0.0028 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.9857 0.0000 0.0038 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2216 0.0000 0.0038 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0168 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0167 0.0000 0.0000 0.0000 0.0000 9. O t 0.9899 0.0000 0.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 c 0.4865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5035 0.0000 0.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 10. H t 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0335 1.9902 0.9689 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 1.2468 0.8530 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.7434 0.1159 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 1.9902 1.9730 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.2468 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.7434 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9689 0.0000 0.0271 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8530 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1159 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 ---- ------ 1. C t 0.9916 c 0.8367 i 0.1548 2. O t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. O t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. C t 0.0000 c 0.0000 i 0.0000 14. O t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0084 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9933 3.0889 0.9044 2. O 2.0508 1.2244 0.8264 3. C 3.9147 3.3978 0.5170 4. C 3.9183 3.5727 0.3457 5. C 3.8753 3.6211 0.2543 6. C 3.9135 3.4939 0.4196 7. C 3.9220 3.5170 0.4050 8. C 3.9028 3.3573 0.5455 9. O 2.0413 1.1433 0.8980 10. H 0.9914 0.4865 0.5050 11. H 0.9863 0.7738 0.2125 12. H 0.9857 0.7641 0.2216 13. C 3.9580 3.0091 0.9489 14. O 2.0238 1.2470 0.7768 15. H 0.9689 0.8530 0.1159 16. H 0.9849 0.7822 0.2027 17. H 0.9931 0.8234 0.1697 18. H 0.9916 0.8367 0.1548 19. H 0.9916 0.8367 0.1548 $NRTSTR STR ! Wgt = 29.88% LONE 2 2 9 2 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 3 4 S 3 8 S 4 5 S 4 16 D 5 6 S 5 13 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END END STR ! Wgt = 27.51% LONE 2 2 9 2 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 3 4 D 3 8 D 4 5 S 4 16 S 5 6 S 5 13 D 6 7 S 6 12 S 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END END $END Maximum scratch memory used by NBO was 5394426 words Maximum scratch memory used by G09NBO was 606804 words Read Unf file /scratch/webmo-13362/151946/Gau-22422.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Vanillin NAtoms= 19 NBasis= 345 NBsUse= 345 ICharg= 0 Multip= 1 NE= 80 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 N= 19 0 0 0 0 Recovered energy= -534.123802497 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RMP2-FC\6-311+G(2d,p)\C8H8O3\ZDANOVSKAIA\18-Au g-2017\0\\#N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Con nectivity\\Vanillin\\0,1\C\O,1,1.426487383\C,2,1.36913367,1,116.370867 2\C,3,1.389616683,2,126.2004973,1,0.,0\C,4,1.403837077,3,119.4613819,2 ,180.,0\C,5,1.397063615,4,120.4844677,3,0.,0\C,6,1.39095889,5,119.8628 691,4,0.,0\C,3,1.407343698,4,119.981171,5,0.,0\O,8,1.359232763,3,120.1 612219,4,180.,0\H,9,0.971049336,8,107.2660641,3,0.,0\H,7,1.085262244,6 ,121.6108119,5,180.,0\H,6,1.085046183,7,121.183921,8,180.,0\C,5,1.4747 08565,6,120.9324101,7,180.,0\O,13,1.220155049,5,124.9711201,6,0.,0\H,1 3,1.11072058,5,114.7434841,6,180.,0\H,4,1.085421827,5,119.312135,6,180 .,0\H,1,1.087112969,2,105.911002,3,180.,0\H,1,1.092849594,2,110.724601 8,3,-61.06397518,0\H,1,1.092849594,2,110.7246018,3,61.06397518,0\\Vers ion=EM64L-G09RevD.01\State=1-A'\HF=-532.3249152\MP2=-534.1238025\RMSD= 4.695e-09\PG=CS [SG(C8H6O3),X(H2)]\\@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 29 minutes 0.8 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 18 14:11:02 2017.