Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124582/Gau-26226.inp" -scrdir="/scratch/webmo-13362/124582/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26227. 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 24-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 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=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------- trans-Ethyl cinnamate --------------------- 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 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 9 A13 10 D12 0 H 7 B15 8 A14 9 D13 0 H 5 B16 6 A15 7 D14 0 H 4 B17 5 A16 6 D15 0 O 3 B18 4 A17 5 D16 0 C 1 B19 2 A18 3 D17 0 H 20 B20 1 A19 2 D18 0 H 20 B21 1 A20 2 D19 0 H 20 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.44536 B2 1.35433 B3 1.47507 B4 1.33903 B5 1.46144 B6 1.40191 B7 1.38915 B8 1.39 B9 1.39441 B10 1.4037 B11 1.08288 B12 1.08356 B13 1.08341 B14 1.08343 B15 1.08422 B16 1.08667 B17 1.08232 B18 1.21068 B19 1.51314 B20 1.0924 B21 1.09154 B22 1.09154 B23 1.09155 B24 1.09155 A1 115.96342 A2 110.64604 A3 120.48062 A4 127.70176 A5 118.5813 A6 121.1171 A7 119.96249 A8 119.66767 A9 118.15631 A10 119.9756 A11 119.72658 A12 120.22561 A13 120.16688 A14 119.83822 A15 115.8985 A16 123.05935 A17 126.05992 A18 107.77358 A19 109.65158 A20 111.07002 A21 111.07002 A22 108.59842 A23 108.59842 D1 180. D2 180. D3 180. D4 180. D5 180. D6 0. D7 0. D8 0. D9 180. D10 180. D11 180. D12 180. D13 180. D14 0. D15 0. D16 0. D17 180. D18 180. D19 -60.38106 D20 60.38106 D21 -58.3883 D22 58.3883 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 1.445363 3 6 0 1.217643 0.000000 2.038284 4 6 0 1.080944 0.000000 3.507005 5 6 0 2.167013 0.000000 4.290245 6 6 0 2.215564 0.000000 5.750883 7 6 0 3.468233 0.000000 6.380295 8 6 0 3.575764 0.000000 7.765280 9 6 0 2.428888 0.000000 8.550622 10 6 0 1.174855 0.000000 7.940877 11 6 0 1.068058 0.000000 6.559344 12 1 0 0.085502 0.000000 6.104127 13 1 0 0.278104 0.000000 8.549096 14 1 0 2.507791 0.000000 9.631159 15 1 0 4.554210 0.000000 8.230531 16 1 0 4.364143 0.000000 5.769656 17 1 0 3.128238 0.000000 3.783401 18 1 0 0.071482 0.000000 3.897388 19 8 0 2.258193 0.000000 1.419405 20 6 0 -1.440922 0.000000 -0.461897 21 1 0 -1.476721 0.000000 -1.553710 22 1 0 -1.968277 -0.885468 -0.102309 23 1 0 -1.968277 0.885468 -0.102309 24 1 0 0.542266 0.881038 -0.348131 25 1 0 0.542266 -0.881038 -0.348131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445363 0.000000 3 C 2.374291 1.354330 0.000000 4 C 3.669813 2.327834 1.475069 0.000000 5 C 4.806470 3.576214 2.443897 1.339034 0.000000 6 C 6.162903 4.842131 3.844377 2.514428 1.461445 7 C 7.262011 6.031766 4.890625 3.735631 2.462007 8 C 8.549015 7.261366 6.193481 4.935284 3.749726 9 C 8.888905 7.508942 6.624021 5.220635 4.268418 10 C 8.027317 6.600909 5.902748 4.434867 3.783053 11 C 6.645732 5.224324 4.523534 3.052366 2.521213 12 H 6.104726 4.659549 4.220524 2.781357 2.760952 13 H 8.553618 7.109175 6.578252 5.105608 4.658947 14 H 9.952298 8.561325 7.701703 6.288175 5.351774 15 H 9.406512 8.171862 7.033960 5.863043 4.607012 16 H 7.234271 6.143717 4.880942 3.987353 2.648780 17 H 4.909174 3.905419 2.587625 2.065867 1.086667 18 H 3.898043 2.453067 2.184021 1.082318 2.132038 19 O 2.667236 2.258342 1.210685 2.396662 2.872288 20 C 1.513144 2.390375 3.649503 4.702339 5.966578 21 H 2.143530 3.342924 4.490214 5.670317 6.886844 22 H 2.160702 2.655834 3.939071 4.807177 6.097476 23 H 2.160702 2.655834 3.939071 4.807177 6.097476 24 H 1.091547 2.070483 2.631984 3.991049 4.993051 25 H 1.091547 2.070483 2.631984 3.991049 4.993051 6 7 8 9 10 6 C 0.000000 7 C 1.401906 0.000000 8 C 2.430625 1.389153 0.000000 9 C 2.807854 2.406358 1.389995 0.000000 10 C 2.424695 2.773986 2.407321 1.394413 0.000000 11 C 1.403702 2.406844 2.782601 2.411855 1.385655 12 H 2.159154 3.393986 3.865405 3.387742 2.135496 13 H 3.403490 3.857541 3.389532 2.150785 1.083556 14 H 3.891264 3.389774 2.149900 1.083414 2.152619 15 H 3.408507 2.145395 1.083428 2.149291 3.391745 16 H 2.148661 1.084221 2.145707 3.388065 3.858207 17 H 2.168862 2.619057 4.006949 4.818246 4.593508 18 H 2.834172 4.207463 5.219251 5.216316 4.191329 19 O 4.331688 5.106331 6.481212 7.133260 6.610841 20 C 7.208919 8.421127 9.636056 9.808207 8.800506 21 H 8.184745 9.348851 10.600528 10.832882 9.857893 22 H 7.249030 8.506694 9.665371 9.746401 8.680794 23 H 7.249030 8.506694 9.665371 9.746401 8.680794 24 H 6.385462 7.389805 8.706651 9.139112 8.359668 25 H 6.385462 7.389805 8.706651 9.139112 8.359668 11 12 13 14 15 11 C 0.000000 12 H 1.082885 0.000000 13 H 2.140827 2.452543 0.000000 14 H 3.392473 4.278719 2.478379 0.000000 15 H 3.866021 4.948833 4.287956 2.479837 0.000000 16 H 3.389363 4.291694 4.941762 4.284536 2.468204 17 H 3.456907 3.826750 5.552938 5.880581 4.670157 18 H 2.842389 2.206784 4.656295 6.229906 6.234659 19 O 5.275926 5.164030 7.399544 8.215546 7.187706 20 C 7.456058 6.741115 9.173497 10.837993 10.559351 21 H 8.502797 7.815562 10.254078 11.873400 11.493629 22 H 7.374348 6.597114 8.982043 10.749867 10.618997 23 H 7.374348 6.597114 8.982043 10.749867 10.618997 24 H 6.983258 6.528131 8.944644 10.209101 9.511327 25 H 6.983258 6.528131 8.944644 10.209101 9.511327 16 17 18 19 20 16 H 0.000000 17 H 2.339374 0.000000 18 H 4.683196 3.058881 0.000000 19 O 4.833187 2.519018 3.304861 0.000000 20 C 8.516515 6.236968 4.614187 4.150030 0.000000 21 H 9.367357 7.049142 5.666693 4.773783 1.092400 22 H 8.681219 6.469718 4.576270 4.578506 1.091540 23 H 8.681219 6.469718 4.576270 4.578506 1.091540 24 H 7.267068 4.953083 4.361455 2.616260 2.173064 25 H 7.267068 4.953083 4.361455 2.616260 2.173064 21 22 23 24 25 21 H 0.000000 22 H 1.769815 0.000000 23 H 1.769815 1.770936 0.000000 24 H 2.511167 3.079578 2.522553 0.000000 25 H 2.511167 2.522553 3.079578 1.762076 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 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 -0.795287 4.203157 0.000000 2 8 0 -0.080343 2.947001 0.000000 3 6 0 -0.845302 1.829393 0.000000 4 6 0 0.000000 0.620554 0.000000 5 6 0 -0.556469 -0.597376 0.000000 6 6 0 0.123836 -1.890823 0.000000 7 6 0 -0.653515 -3.057470 0.000000 8 6 0 -0.061891 -4.314342 0.000000 9 6 0 1.323319 -4.429580 0.000000 10 6 0 2.111583 -3.279351 0.000000 11 6 0 1.521029 -2.025842 0.000000 12 1 0 2.149791 -1.144197 0.000000 13 1 0 3.191798 -3.364375 0.000000 14 1 0 1.789229 -5.407697 0.000000 15 1 0 -0.682118 -5.202674 0.000000 16 1 0 -1.734196 -2.969926 0.000000 17 1 0 -1.642573 -0.632347 0.000000 18 1 0 1.070419 0.780602 0.000000 19 8 0 -2.055765 1.852552 0.000000 20 6 0 0.228534 5.317336 0.000000 21 1 0 -0.280415 6.283933 0.000000 22 1 0 0.864724 5.265675 0.885468 23 1 0 0.864724 5.265675 -0.885468 24 1 0 -1.438769 4.237485 -0.881038 25 1 0 -1.438769 4.237485 0.881038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8234304 0.2729278 0.2496439 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 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 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 **** 11 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 **** 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 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 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 20 0 S 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 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 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 **** 24 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 **** 25 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 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 701.2072887309 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.30D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 6.98D-07 NBFU= 298 124 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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") (A') (A') (A") (A') (A") (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. SCF Done: E(RB3LYP) = -577.025698372 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16584 -19.10451 -10.29723 -10.22749 -10.19830 Alpha occ. eigenvalues -- -10.19754 -10.18850 -10.18836 -10.18825 -10.18714 Alpha occ. eigenvalues -- -10.18639 -10.18473 -10.16973 -1.10340 -1.01644 Alpha occ. eigenvalues -- -0.87837 -0.81726 -0.78273 -0.76412 -0.75047 Alpha occ. eigenvalues -- -0.67469 -0.63375 -0.62156 -0.58956 -0.55889 Alpha occ. eigenvalues -- -0.53246 -0.51473 -0.49551 -0.48069 -0.47196 Alpha occ. eigenvalues -- -0.46013 -0.44135 -0.43695 -0.42816 -0.41122 Alpha occ. eigenvalues -- -0.39860 -0.39313 -0.39124 -0.36838 -0.36596 Alpha occ. eigenvalues -- -0.35658 -0.35573 -0.31744 -0.30551 -0.28052 Alpha occ. eigenvalues -- -0.27149 -0.24541 Alpha virt. eigenvalues -- -0.07697 -0.02694 -0.00086 0.00351 0.00747 Alpha virt. eigenvalues -- 0.01532 0.02320 0.03195 0.03894 0.03998 Alpha virt. eigenvalues -- 0.04341 0.05266 0.05402 0.06313 0.06313 Alpha virt. eigenvalues -- 0.06931 0.07372 0.07595 0.08794 0.08850 Alpha virt. eigenvalues -- 0.09347 0.09679 0.10481 0.11697 0.12081 Alpha virt. eigenvalues -- 0.12165 0.13345 0.13430 0.14304 0.14337 Alpha virt. eigenvalues -- 0.14640 0.15059 0.15582 0.15870 0.16328 Alpha virt. eigenvalues -- 0.16760 0.17409 0.17700 0.18709 0.19065 Alpha virt. eigenvalues -- 0.19398 0.19630 0.19667 0.20609 0.20749 Alpha virt. eigenvalues -- 0.20851 0.21057 0.21095 0.22467 0.22560 Alpha virt. eigenvalues -- 0.23079 0.23193 0.23386 0.24344 0.24593 Alpha virt. eigenvalues -- 0.25514 0.25961 0.27612 0.28316 0.28753 Alpha virt. eigenvalues -- 0.28890 0.29560 0.29786 0.30656 0.31210 Alpha virt. eigenvalues -- 0.31421 0.31731 0.32866 0.33954 0.34836 Alpha virt. eigenvalues -- 0.35352 0.36143 0.36801 0.38772 0.39702 Alpha virt. eigenvalues -- 0.39711 0.42149 0.45225 0.45827 0.45943 Alpha virt. eigenvalues -- 0.46523 0.48181 0.48867 0.49095 0.49681 Alpha virt. eigenvalues -- 0.50371 0.51062 0.51345 0.52103 0.52613 Alpha virt. eigenvalues -- 0.52817 0.53051 0.53460 0.54455 0.55434 Alpha virt. 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-0.505479 -0.008529 9 C 0.191661 0.357679 5.090882 0.200438 0.238216 0.021240 10 C -0.457332 0.484207 0.200438 7.660983 -1.546631 -0.093012 11 C -0.212442 -0.505479 0.238216 -1.546631 7.321899 0.429778 12 H 0.020490 -0.008529 0.021240 -0.093012 0.429778 0.594790 13 H -0.000194 0.016215 -0.066200 0.391662 -0.034968 -0.006544 14 H 0.022871 -0.069281 0.435703 -0.069868 0.021782 -0.000416 15 H -0.017196 0.392269 -0.071215 0.022075 -0.011619 0.000110 16 H 0.435188 -0.050023 0.025482 -0.010028 0.009174 -0.000474 17 H -0.024361 0.008581 -0.002594 0.012363 0.007461 -0.000224 18 H -0.012543 0.004759 -0.001905 0.033619 0.024704 0.003194 19 O 0.024359 0.002297 -0.000083 0.003746 0.002228 0.000096 20 C -0.001199 -0.000256 0.000039 -0.001043 -0.000741 -0.000039 21 H -0.000001 0.000000 0.000000 -0.000001 -0.000011 0.000000 22 H -0.000016 0.000000 0.000000 0.000009 0.000092 0.000000 23 H -0.000016 0.000000 0.000000 0.000009 0.000092 0.000000 24 H -0.000230 -0.000008 -0.000001 0.000010 0.000243 -0.000001 25 H -0.000230 -0.000008 -0.000001 0.000010 0.000243 -0.000001 13 14 15 16 17 18 1 C 0.000001 0.000000 -0.000001 -0.000008 0.000734 0.006336 2 O 0.000000 0.000000 0.000000 -0.000006 -0.000045 0.013253 3 C 0.000163 -0.000051 -0.000187 0.001862 -0.061049 -0.070482 4 C 0.001564 -0.000081 0.000613 0.002816 0.055155 0.388279 5 C 0.002366 -0.001557 0.006620 -0.018559 0.413792 -0.004563 6 C 0.026574 -0.002539 0.016225 -0.064480 -0.097457 -0.057258 7 C -0.000194 0.022871 -0.017196 0.435188 -0.024361 -0.012543 8 C 0.016215 -0.069281 0.392269 -0.050023 0.008581 0.004759 9 C -0.066200 0.435703 -0.071215 0.025482 -0.002594 -0.001905 10 C 0.391662 -0.069868 0.022075 -0.010028 0.012363 0.033619 11 C -0.034968 0.021782 -0.011619 0.009174 0.007461 0.024704 12 H -0.006544 -0.000416 0.000110 -0.000474 -0.000224 0.003194 13 H 0.587724 -0.005559 -0.000408 0.000097 0.000025 0.000042 14 H -0.005559 0.586130 -0.005687 -0.000399 -0.000002 -0.000001 15 H -0.000408 -0.005687 0.586495 -0.006149 -0.000056 0.000000 16 H 0.000097 -0.000399 -0.006149 0.575670 0.007481 0.000086 17 H 0.000025 -0.000002 -0.000056 0.007481 0.535801 0.007631 18 H 0.000042 -0.000001 0.000000 0.000086 0.007631 0.576060 19 O 0.000000 0.000000 0.000001 -0.000203 0.010407 0.002889 20 C 0.000000 0.000000 0.000000 0.000001 -0.000324 -0.003176 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 24 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000062 25 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000062 19 20 21 22 23 24 1 C -0.083805 0.068196 -0.055737 -0.028203 -0.028203 0.437991 2 O -0.069414 -0.100579 0.011469 -0.000709 -0.000709 -0.037524 3 C 0.175697 0.187381 0.004442 -0.008141 -0.008141 -0.021793 4 C 0.047007 -0.077624 0.002482 0.002624 0.002624 0.021708 5 C 0.098270 -0.012070 -0.000405 -0.001266 -0.001266 -0.009676 6 C 0.034368 -0.001504 0.000009 -0.000183 -0.000183 -0.000980 7 C 0.024359 -0.001199 -0.000001 -0.000016 -0.000016 -0.000230 8 C 0.002297 -0.000256 0.000000 0.000000 0.000000 -0.000008 9 C -0.000083 0.000039 0.000000 0.000000 0.000000 -0.000001 10 C 0.003746 -0.001043 -0.000001 0.000009 0.000009 0.000010 11 C 0.002228 -0.000741 -0.000011 0.000092 0.000092 0.000243 12 H 0.000096 -0.000039 0.000000 0.000000 0.000000 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000203 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.010407 -0.000324 0.000000 0.000000 0.000000 0.000008 18 H 0.002889 -0.003176 -0.000002 0.000009 0.000009 0.000062 19 O 8.223084 0.007801 0.000438 -0.000195 -0.000195 -0.000277 20 C 0.007801 5.269872 0.416176 0.414728 0.414728 -0.037459 21 H 0.000438 0.416176 0.556048 -0.027507 -0.027507 -0.003380 22 H -0.000195 0.414728 -0.027507 0.558886 -0.032522 0.006874 23 H -0.000195 0.414728 -0.027507 -0.032522 0.558886 -0.007610 24 H -0.000277 -0.037459 -0.003380 0.006874 -0.007610 0.566678 25 H -0.000277 -0.037459 -0.003380 -0.007610 0.006874 -0.043071 25 1 C 0.437991 2 O -0.037524 3 C -0.021793 4 C 0.021708 5 C -0.009676 6 C -0.000980 7 C -0.000230 8 C -0.000008 9 C -0.000001 10 C 0.000010 11 C 0.000243 12 H -0.000001 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000008 18 H 0.000062 19 O -0.000277 20 C -0.037459 21 H -0.003380 22 H -0.007610 23 H 0.006874 24 H -0.043071 25 H 0.566678 Mulliken charges: 1 1 C 0.174694 2 O -0.436359 3 C 0.407842 4 C -0.203724 5 C 0.100878 6 C 0.732017 7 C -0.012837 8 C -0.196687 9 C -0.061467 10 C -0.444107 11 C -0.365262 12 H 0.086135 13 H 0.087441 14 H 0.088955 15 H 0.088110 16 H 0.092470 17 H 0.126665 18 H 0.088933 19 O -0.478242 20 C -0.505447 21 H 0.126866 22 H 0.123128 23 H 0.123128 24 H 0.128435 25 H 0.128435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.431564 2 O -0.436359 3 C 0.407842 4 C -0.114791 5 C 0.227543 6 C 0.732017 7 C 0.079633 8 C -0.108578 9 C 0.027488 10 C -0.356666 11 C -0.279127 19 O -0.478242 20 C -0.132325 Electronic spatial extent (au): = 4214.9353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9931 Y= -0.6746 Z= 0.0000 Tot= 2.1042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2026 YY= -59.0488 ZZ= -80.7019 XY= 1.2139 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5515 YY= 13.6023 ZZ= -8.0508 XY= 1.2139 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6285 YYY= 37.7825 ZZZ= 0.0000 XYY= -5.3351 XXY= -17.3125 XXZ= 0.0000 XZZ= -6.2920 YZZ= 24.0926 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.5306 YYYY= -4359.3493 ZZZZ= -104.0733 XXXY= 376.0388 XXXZ= 0.0000 YYYX= 275.1376 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -905.8839 XXZZ= -139.6433 YYZZ= -889.9917 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 131.6359 N-N= 7.012072887309D+02 E-N=-2.746938927595D+03 KE= 5.746559369334D+02 Symmetry A' KE= 5.536038497356D+02 Symmetry A" KE= 2.105208719785D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.165844 29.126714 2 O -19.104510 29.126721 3 O -10.297233 15.957565 4 O -10.227486 15.958986 5 O -10.198301 15.951190 6 O -10.197537 15.952874 7 O -10.188503 15.950400 8 O -10.188358 15.950901 9 O -10.188254 15.951536 10 O -10.187138 15.954450 11 O -10.186393 15.953901 12 O -10.184727 15.951404 13 O -10.169727 15.954542 14 O -1.103405 2.506682 15 O -1.016444 2.833317 16 O -0.878370 1.495317 17 O -0.817257 1.590087 18 O -0.782735 1.558134 19 O -0.764125 1.608327 20 O -0.750473 1.638275 21 O -0.674689 1.623972 22 O -0.633745 1.531027 23 O -0.621556 1.489230 24 O -0.589560 1.544365 25 O -0.558886 1.594810 26 O -0.532464 1.140403 27 O -0.514727 1.435387 28 O -0.495510 1.226839 29 O -0.480694 1.808570 30 O -0.471955 1.482694 31 O -0.460129 1.780938 32 O -0.441352 1.500099 33 O -0.436951 1.254557 34 O -0.428163 1.340763 35 O -0.411223 1.514353 36 O -0.398602 1.362300 37 O -0.393126 0.953912 38 O -0.391235 1.425598 39 O -0.368383 1.268991 40 O -0.365956 1.538186 41 O -0.356578 1.822989 42 O -0.355731 1.557080 43 O -0.317444 1.154110 44 O -0.305514 2.179211 45 O -0.280524 2.424042 46 O -0.271487 1.119315 47 O -0.245411 1.282902 48 V -0.076967 1.437528 49 V -0.026944 1.241152 50 V -0.000863 0.307109 51 V 0.003508 1.481505 52 V 0.007474 0.336292 53 V 0.015324 0.299197 54 V 0.023195 0.295835 55 V 0.031954 0.301981 56 V 0.038935 0.310576 57 V 0.039981 0.255875 58 V 0.043412 0.311393 59 V 0.052656 0.305077 60 V 0.054022 0.272301 61 V 0.063132 1.082138 62 V 0.063132 0.349239 63 V 0.069311 0.399724 64 V 0.073718 0.324816 65 V 0.075949 0.283149 66 V 0.087942 0.550511 67 V 0.088495 0.339782 68 V 0.093474 0.492828 69 V 0.096792 0.338275 70 V 0.104814 0.546613 71 V 0.116971 0.438936 72 V 0.120806 0.639035 73 V 0.121654 0.695744 74 V 0.133448 0.425686 75 V 0.134297 0.484270 76 V 0.143037 0.745792 77 V 0.143370 0.716214 78 V 0.146400 0.392277 79 V 0.150589 0.768366 80 V 0.155825 0.690848 81 V 0.158696 0.426266 82 V 0.163284 0.467824 83 V 0.167600 0.755034 84 V 0.174093 0.615462 85 V 0.177000 0.674753 86 V 0.187094 0.978589 87 V 0.190648 0.503083 88 V 0.193980 0.804728 89 V 0.196300 0.729367 90 V 0.196674 1.083144 91 V 0.206093 0.787484 92 V 0.207491 0.653616 93 V 0.208515 0.615512 94 V 0.210570 0.663217 95 V 0.210947 0.493795 96 V 0.224668 0.874564 97 V 0.225596 0.823764 98 V 0.230786 0.860475 99 V 0.231931 0.804754 100 V 0.233860 0.981442 101 V 0.243439 0.791259 102 V 0.245929 0.992528 103 V 0.255137 0.983540 104 V 0.259606 0.673011 105 V 0.276120 0.733814 106 V 0.283159 0.976959 107 V 0.287530 0.685099 108 V 0.288903 0.924942 109 V 0.295598 1.279404 110 V 0.297860 1.115179 111 V 0.306560 0.999627 112 V 0.312101 0.767757 113 V 0.314212 1.287135 114 V 0.317305 1.321929 115 V 0.328655 1.180122 116 V 0.339535 0.881687 117 V 0.348364 0.987877 118 V 0.353521 1.212706 119 V 0.361427 1.219532 120 V 0.368006 1.004417 121 V 0.387723 1.435470 122 V 0.397019 0.855434 123 V 0.397110 1.254012 124 V 0.421486 1.175336 125 V 0.452253 1.433038 126 V 0.458268 1.829452 127 V 0.459433 0.980063 128 V 0.465226 1.473574 129 V 0.481809 1.083637 130 V 0.488666 1.605448 131 V 0.490952 1.012690 132 V 0.496810 1.270595 133 V 0.503709 1.280060 134 V 0.510624 1.609516 135 V 0.513453 1.469362 136 V 0.521027 1.389467 137 V 0.526128 1.366531 138 V 0.528170 1.505066 139 V 0.530510 1.453029 140 V 0.534603 1.299218 141 V 0.544550 1.355300 142 V 0.554345 1.419975 143 V 0.556144 1.825196 144 V 0.562608 2.048498 145 V 0.567817 1.712065 146 V 0.582790 1.428814 147 V 0.590984 1.417981 148 V 0.594081 1.545175 149 V 0.604071 1.707188 150 V 0.607728 1.483393 151 V 0.620510 1.489049 152 V 0.624897 1.653084 153 V 0.629156 1.415324 154 V 0.631248 1.717904 155 V 0.635964 1.816221 156 V 0.643177 1.489001 157 V 0.651252 1.651620 158 V 0.658442 1.522626 159 V 0.672790 1.856973 160 V 0.679811 1.601895 161 V 0.693366 1.517593 162 V 0.699223 1.812675 163 V 0.702896 1.708387 164 V 0.704191 1.837983 165 V 0.717199 2.103833 166 V 0.724508 1.394910 167 V 0.728962 1.979534 168 V 0.740914 2.144369 169 V 0.751462 1.444772 170 V 0.757980 1.415043 171 V 0.759213 1.865169 172 V 0.774343 2.307781 173 V 0.787243 2.074059 174 V 0.793335 1.523837 175 V 0.799587 1.957542 176 V 0.802872 1.615778 177 V 0.810158 1.843479 178 V 0.823663 1.802639 179 V 0.829868 1.849999 180 V 0.836978 1.547342 181 V 0.840136 1.860850 182 V 0.842830 1.967890 183 V 0.852251 1.612054 184 V 0.853830 1.828107 185 V 0.865669 1.732157 186 V 0.891452 1.979117 187 V 0.907477 1.519009 188 V 0.907549 1.671828 189 V 0.933263 1.649212 190 V 0.934820 1.641751 191 V 0.946939 1.694940 192 V 0.950832 1.818999 193 V 0.973496 1.780274 194 V 0.999706 1.675920 195 V 1.014708 2.002729 196 V 1.027914 1.953944 197 V 1.047543 1.851779 198 V 1.074098 1.893234 199 V 1.089717 1.918590 200 V 1.090616 1.933037 201 V 1.107188 1.857309 202 V 1.107193 1.720484 203 V 1.129365 2.262977 204 V 1.138451 2.149205 205 V 1.149853 1.844576 206 V 1.163264 2.150460 207 V 1.167612 2.322596 208 V 1.193462 2.179448 209 V 1.195082 2.036944 210 V 1.206663 1.929538 211 V 1.216007 1.889684 212 V 1.216729 2.200952 213 V 1.218606 2.171578 214 V 1.225811 1.941416 215 V 1.240577 2.348550 216 V 1.248397 2.313192 217 V 1.264485 2.036011 218 V 1.280032 2.441694 219 V 1.313499 2.395614 220 V 1.321551 2.099079 221 V 1.323500 2.504425 222 V 1.328717 2.579049 223 V 1.337010 2.636420 224 V 1.339415 2.307501 225 V 1.355062 2.262370 226 V 1.363974 2.036736 227 V 1.396485 2.503968 228 V 1.397859 2.776153 229 V 1.425420 2.777338 230 V 1.451622 2.095974 231 V 1.463248 2.833143 232 V 1.475834 2.514676 233 V 1.489523 2.557432 234 V 1.511603 2.627552 235 V 1.535151 2.788263 236 V 1.554687 2.395570 237 V 1.559636 2.965226 238 V 1.561615 2.759608 239 V 1.576713 2.307428 240 V 1.590506 2.647575 241 V 1.603615 2.871112 242 V 1.603976 2.280332 243 V 1.652099 2.854179 244 V 1.661747 3.187576 245 V 1.663619 2.386271 246 V 1.712027 3.118814 247 V 1.717273 2.412584 248 V 1.743272 2.556847 249 V 1.758275 3.005358 250 V 1.764559 3.343460 251 V 1.770627 2.570511 252 V 1.772102 3.243405 253 V 1.783884 2.597775 254 V 1.799557 2.997458 255 V 1.851404 2.969472 256 V 1.874517 3.161067 257 V 1.886860 2.712847 258 V 1.914573 2.937926 259 V 1.925833 3.147288 260 V 1.950516 2.936441 261 V 1.991760 2.755342 262 V 2.015630 3.214679 263 V 2.053417 2.845359 264 V 2.092681 3.167845 265 V 2.123131 3.213328 266 V 2.135793 3.747176 267 V 2.168092 3.095600 268 V 2.184855 3.726931 269 V 2.202084 3.339926 270 V 2.216599 4.131856 271 V 2.222830 3.798521 272 V 2.241446 3.769453 273 V 2.271989 3.991268 274 V 2.299446 3.796098 275 V 2.313777 4.253805 276 V 2.330028 3.972936 277 V 2.338844 4.195221 278 V 2.375001 4.174998 279 V 2.384701 3.271767 280 V 2.408214 4.101446 281 V 2.469330 3.653230 282 V 2.481801 3.853536 283 V 2.490866 3.270917 284 V 2.518729 3.779776 285 V 2.582291 3.991781 286 V 2.599769 4.082928 287 V 2.629475 6.269603 288 V 2.638549 3.885274 289 V 2.661310 3.741335 290 V 2.661559 4.106314 291 V 2.665944 4.107794 292 V 2.678869 4.139701 293 V 2.693481 4.032476 294 V 2.725005 4.175756 295 V 2.735085 5.160198 296 V 2.738685 4.173240 297 V 2.744906 5.794689 298 V 2.760983 4.079873 299 V 2.765939 4.201285 300 V 2.777401 5.438474 301 V 2.803634 4.390162 302 V 2.810813 4.525574 303 V 2.828430 6.257730 304 V 2.830873 6.268754 305 V 2.839545 4.610528 306 V 2.857112 6.150501 307 V 2.875690 4.698103 308 V 2.902763 4.923431 309 V 2.937974 6.141116 310 V 2.940855 5.019918 311 V 2.957997 6.212811 312 V 2.970644 5.247807 313 V 3.059515 4.906996 314 V 3.089988 5.470664 315 V 3.092036 5.698102 316 V 3.111948 5.033502 317 V 3.120035 5.796044 318 V 3.123982 5.380044 319 V 3.167763 5.252955 320 V 3.179705 5.628002 321 V 3.188933 4.984801 322 V 3.189725 5.636082 323 V 3.223212 5.568725 324 V 3.239355 5.975009 325 V 3.245973 5.377339 326 V 3.276717 4.961311 327 V 3.278134 5.652899 328 V 3.288214 4.914653 329 V 3.296665 5.611985 330 V 3.315008 5.100524 331 V 3.317411 5.894248 332 V 3.334005 5.066251 333 V 3.342525 5.642094 334 V 3.349503 5.198666 335 V 3.357313 5.792939 336 V 3.382412 5.703127 337 V 3.393268 5.422136 338 V 3.415547 5.099745 339 V 3.421501 6.047212 340 V 3.436397 5.159762 341 V 3.436716 6.153678 342 V 3.444743 5.756770 343 V 3.466321 5.626875 344 V 3.482495 6.195542 345 V 3.508380 6.240617 346 V 3.512903 5.225202 347 V 3.523074 6.165140 348 V 3.554192 5.612346 349 V 3.557924 6.300541 350 V 3.563489 5.313198 351 V 3.586685 5.325442 352 V 3.593808 5.334991 353 V 3.594822 6.476014 354 V 3.608098 5.347790 355 V 3.622467 6.059129 356 V 3.624177 5.346864 357 V 3.635535 6.215797 358 V 3.648172 6.202761 359 V 3.683274 5.355766 360 V 3.702333 6.192580 361 V 3.707999 5.480031 362 V 3.737917 6.536209 363 V 3.745856 6.212270 364 V 3.754215 6.166606 365 V 3.759324 5.530117 366 V 3.774760 6.178153 367 V 3.805949 6.234597 368 V 3.846501 6.110974 369 V 3.852933 6.371717 370 V 3.866282 6.220657 371 V 3.899275 6.211571 372 V 3.920196 6.140810 373 V 3.938732 6.000594 374 V 3.963030 6.061680 375 V 3.980397 6.111518 376 V 4.025135 6.514802 377 V 4.067202 6.365746 378 V 4.074747 6.370222 379 V 4.132837 6.207955 380 V 4.163740 6.171406 381 V 4.204088 6.207753 382 V 4.227417 6.339226 383 V 4.233592 6.363221 384 V 4.256374 6.475115 385 V 4.430756 7.140969 386 V 4.503458 7.179504 387 V 4.536830 6.842437 388 V 4.573533 7.040255 389 V 4.653682 7.118463 390 V 4.785740 7.597605 391 V 4.813822 7.666082 392 V 5.008541 11.786395 393 V 5.076461 11.818096 394 V 5.101091 8.527973 395 V 5.290856 8.361164 396 V 5.319736 11.871971 397 V 5.446292 11.759474 398 V 5.842657 12.117260 399 V 6.121179 12.290760 400 V 6.780227 10.186655 401 V 6.911503 10.333428 402 V 6.949064 10.382745 403 V 7.008850 10.428073 404 V 7.058895 10.499498 405 V 7.124226 10.526750 406 V 7.240589 10.674656 407 V 7.283787 10.715404 408 V 7.464235 10.902894 409 V 7.521047 11.017387 410 V 23.669931 60.284656 411 V 23.867237 60.312494 412 V 23.925846 60.319096 413 V 23.992542 60.350503 414 V 24.017900 60.413840 415 V 24.024948 60.374786 416 V 24.060409 60.388258 417 V 24.119753 60.457066 418 V 24.132057 60.472392 419 V 24.144662 60.418200 420 V 24.260913 60.523318 421 V 50.014619 123.690814 422 V 50.046913 123.676637 Total kinetic energy from orbitals= 5.746559369334D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124582/Gau-26227.EIn" output file "/scratch/webmo-13362/124582/Gau-26227.EOu" message file "/scratch/webmo-13362/124582/Gau-26227.EMs" fchk file "/scratch/webmo-13362/124582/Gau-26227.EFC" mat. el file "/scratch/webmo-13362/124582/Gau-26227.EUF" Writing Wrt12E file "/scratch/webmo-13362/124582/Gau-26227.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 89676 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: trans-Ethyl cinnamate Interatomic linear dependence detected; s-type subshell on C 6 discarded Interatomic linear dependence detected; s-type subshell on C 4 discarded FIXDM: density matrix trace differs from integer value by -0.00001e; fixed NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22739 2 C 1 s Val( 2s) 1.02730 -0.18279 3 C 1 s Ryd( 3s) 0.00353 1.15586 4 C 1 s Ryd( 4s) 0.00010 10.95554 5 C 1 s Ryd( 5s) 0.00002 11.00336 6 C 1 px Val( 2p) 1.02649 -0.08519 7 C 1 px Ryd( 3p) 0.00215 0.83923 8 C 1 px Ryd( 4p) 0.00011 1.24963 9 C 1 px Ryd( 5p) 0.00008 2.39523 10 C 1 py Val( 2p) 0.77028 -0.05848 11 C 1 py Ryd( 3p) 0.00199 0.90502 12 C 1 py Ryd( 4p) 0.00049 2.18895 13 C 1 py Ryd( 5p) 0.00015 2.50690 14 C 1 pz Val( 2p) 1.19065 -0.10114 15 C 1 pz Ryd( 3p) 0.00136 0.83684 16 C 1 pz Ryd( 4p) 0.00009 0.96441 17 C 1 pz Ryd( 5p) 0.00008 2.33048 18 C 1 dxy Ryd( 3d) 0.00150 2.13657 19 C 1 dxy Ryd( 4d) 0.00016 3.29519 20 C 1 dxz Ryd( 3d) 0.00163 1.90465 21 C 1 dxz Ryd( 4d) 0.00010 3.24754 22 C 1 dyz Ryd( 3d) 0.00053 1.86331 23 C 1 dyz Ryd( 4d) 0.00006 2.67182 24 C 1 dx2y2 Ryd( 3d) 0.00068 1.95668 25 C 1 dx2y2 Ryd( 4d) 0.00016 3.07524 26 C 1 dz2 Ryd( 3d) 0.00149 2.07194 27 C 1 dz2 Ryd( 4d) 0.00008 3.10711 28 O 2 s Cor( 1s) 2.00000 -19.16578 29 O 2 s Val( 2s) 1.63108 -0.72969 30 O 2 s Ryd( 3s) 0.00164 2.35758 31 O 2 s Ryd( 4s) 0.00024 1.49869 32 O 2 s Ryd( 5s) 0.00000 48.79477 33 O 2 px Val( 2p) 1.74114 -0.33532 34 O 2 px Ryd( 3p) 0.00320 0.67417 35 O 2 px Ryd( 4p) 0.00037 1.23556 36 O 2 px Ryd( 5p) 0.00003 5.01209 37 O 2 py Val( 2p) 1.38414 -0.29907 38 O 2 py Ryd( 3p) 0.00343 1.45793 39 O 2 py Ryd( 4p) 0.00041 1.65345 40 O 2 py Ryd( 5p) 0.00004 4.50762 41 O 2 pz Val( 2p) 1.79248 -0.32480 42 O 2 pz Ryd( 3p) 0.00317 0.51976 43 O 2 pz Ryd( 4p) 0.00012 1.07104 44 O 2 pz Ryd( 5p) 0.00002 4.78415 45 O 2 dxy Ryd( 3d) 0.00418 2.43548 46 O 2 dxy Ryd( 4d) 0.00005 7.17076 47 O 2 dxz Ryd( 3d) 0.00229 1.76179 48 O 2 dxz Ryd( 4d) 0.00001 6.90784 49 O 2 dyz Ryd( 3d) 0.00026 1.81861 50 O 2 dyz Ryd( 4d) 0.00004 6.95456 51 O 2 dx2y2 Ryd( 3d) 0.00193 2.09562 52 O 2 dx2y2 Ryd( 4d) 0.00006 7.15636 53 O 2 dz2 Ryd( 3d) 0.00192 1.92813 54 O 2 dz2 Ryd( 4d) 0.00001 6.97280 55 C 3 s Cor( 1s) 1.99999 -10.29712 56 C 3 s Val( 2s) 0.76828 -0.07264 57 C 3 s Ryd( 3s) 0.00311 1.06532 58 C 3 s Ryd( 4s) 0.00019 11.83859 59 C 3 s Ryd( 5s) 0.00001 2.50228 60 C 3 px Val( 2p) 0.78641 0.04173 61 C 3 px Ryd( 3p) 0.01822 1.23118 62 C 3 px Ryd( 5p) 0.00017 1.71752 63 C 3 px Ryd( 4p) 0.00018 2.25247 64 C 3 py Val( 2p) 0.84588 -0.02796 65 C 3 py Ryd( 3p) 0.00632 1.21047 66 C 3 py Ryd( 4p) 0.00058 2.42895 67 C 3 py Ryd( 5p) 0.00023 2.50387 68 C 3 pz Val( 2p) 0.77584 -0.12398 69 C 3 pz Ryd( 3p) 0.00069 0.84719 70 C 3 pz Ryd( 4p) 0.00012 0.98557 71 C 3 pz Ryd( 5p) 0.00006 1.73833 72 C 3 dxy Ryd( 3d) 0.00337 2.87709 73 C 3 dxy Ryd( 4d) 0.00023 3.35477 74 C 3 dxz Ryd( 3d) 0.00208 2.47956 75 C 3 dxz Ryd( 4d) 0.00006 2.26905 76 C 3 dyz Ryd( 3d) 0.00115 2.38603 77 C 3 dyz Ryd( 4d) 0.00018 2.14516 78 C 3 dx2y2 Ryd( 3d) 0.00126 2.85574 79 C 3 dx2y2 Ryd( 4d) 0.00061 3.36149 80 C 3 dz2 Ryd( 3d) 0.00053 2.85866 81 C 3 dz2 Ryd( 4d) 0.00024 3.11866 82 C 4 s Cor( 1s) 1.99999 -10.18464 83 C 4 s Val( 2s) 0.97684 -0.12462 84 C 4 s Ryd( 3s) 0.00103 1.88252 85 C 4 s Ryd( 4s) 0.00000 19.81456 86 C 4 px Val( 2p) 1.16197 -0.05937 87 C 4 px Ryd( 3p) 0.00413 1.06783 88 C 4 px Ryd( 4p) 0.00017 0.99630 89 C 4 px Ryd( 5p) 0.00006 3.39917 90 C 4 py Val( 2p) 1.07731 -0.04185 91 C 4 py Ryd( 3p) 0.00410 1.01727 92 C 4 py Ryd( 4p) 0.00044 2.88858 93 C 4 py Ryd( 5p) 0.00021 3.50782 94 C 4 pz Val( 2p) 1.05103 -0.12698 95 C 4 pz Ryd( 3p) 0.00166 0.52415 96 C 4 pz Ryd( 4p) 0.00013 0.46902 97 C 4 pz Ryd( 5p) 0.00003 2.65335 98 C 4 dxy Ryd( 3d) 0.00145 2.56952 99 C 4 dxy Ryd( 4d) 0.00032 3.81096 100 C 4 dxz Ryd( 3d) 0.00054 1.21225 101 C 4 dxz Ryd( 4d) 0.00002 3.15651 102 C 4 dyz Ryd( 3d) 0.00027 1.19901 103 C 4 dyz Ryd( 4d) 0.00010 3.26982 104 C 4 dx2y2 Ryd( 3d) 0.00086 2.25118 105 C 4 dx2y2 Ryd( 4d) 0.00048 3.86248 106 C 4 dz2 Ryd( 3d) 0.00201 1.80360 107 C 4 dz2 Ryd( 4d) 0.00005 3.53026 108 C 5 s Cor( 1s) 1.99999 -10.19746 109 C 5 s Val( 2s) 0.95544 -0.10029 110 C 5 s Ryd( 3s) 0.00283 1.27767 111 C 5 s Ryd( 4s) 0.00004 16.99369 112 C 5 s Ryd( 5s) 0.00001 4.58359 113 C 5 px Val( 2p) 1.17315 -0.06145 114 C 5 px Ryd( 3p) 0.00597 1.00117 115 C 5 px Ryd( 4p) 0.00019 0.76427 116 C 5 px Ryd( 5p) 0.00007 3.41808 117 C 5 py Val( 2p) 1.06426 -0.02437 118 C 5 py Ryd( 3p) 0.00414 0.94008 119 C 5 py Ryd( 5p) 0.00022 2.61754 120 C 5 py Ryd( 4p) 0.00027 3.67709 121 C 5 pz Val( 2p) 0.90799 -0.11828 122 C 5 pz Ryd( 3p) 0.00078 0.53386 123 C 5 pz Ryd( 4p) 0.00008 0.43515 124 C 5 pz Ryd( 5p) 0.00005 2.70871 125 C 5 dxy Ryd( 3d) 0.00097 2.31026 126 C 5 dxy Ryd( 4d) 0.00040 3.77976 127 C 5 dxz Ryd( 3d) 0.00028 1.34747 128 C 5 dxz Ryd( 4d) 0.00002 3.00226 129 C 5 dyz Ryd( 3d) 0.00070 1.32295 130 C 5 dyz Ryd( 4d) 0.00010 3.19181 131 C 5 dx2y2 Ryd( 3d) 0.00071 2.48137 132 C 5 dx2y2 Ryd( 4d) 0.00062 3.91268 133 C 5 dz2 Ryd( 3d) 0.00124 1.87982 134 C 5 dz2 Ryd( 4d) 0.00004 3.46603 135 C 6 s Cor( 1s) 1.99999 -10.19814 136 C 6 s Val( 2s) 0.86990 -0.07754 137 C 6 s Ryd( 3s) 0.00054 1.06443 138 C 6 s Ryd( 4s) 0.00001 18.84884 139 C 6 px Val( 2p) 1.09648 -0.03494 140 C 6 px Ryd( 3p) 0.00356 1.07100 141 C 6 px Ryd( 4p) 0.00035 2.22112 142 C 6 px Ryd( 5p) 0.00008 2.82477 143 C 6 py Val( 2p) 1.08101 -0.03493 144 C 6 py Ryd( 3p) 0.00762 1.18864 145 C 6 py Ryd( 4p) 0.00031 2.10802 146 C 6 py Ryd( 5p) 0.00015 2.71526 147 C 6 pz Val( 2p) 1.01364 -0.11476 148 C 6 pz Ryd( 3p) 0.00070 0.55649 149 C 6 pz Ryd( 5p) 0.00009 1.13872 150 C 6 pz Ryd( 4p) 0.00012 2.00521 151 C 6 dxy Ryd( 3d) 0.00099 2.79656 152 C 6 dxy Ryd( 4d) 0.00076 3.61159 153 C 6 dxz Ryd( 4d) 0.00018 1.18606 154 C 6 dxz Ryd( 3d) 0.00023 3.47757 155 C 6 dyz Ryd( 3d) 0.00046 1.14348 156 C 6 dyz Ryd( 4d) 0.00014 3.49117 157 C 6 dx2y2 Ryd( 4d) 0.00072 2.82195 158 C 6 dx2y2 Ryd( 3d) 0.00075 3.62789 159 C 6 dz2 Ryd( 3d) 0.00254 1.66911 160 C 6 dz2 Ryd( 4d) 0.00003 3.64463 161 C 7 s Cor( 1s) 1.99999 -10.18813 162 C 7 s Val( 2s) 0.94578 -0.09326 163 C 7 s Ryd( 3s) 0.00144 1.30617 164 C 7 s Ryd( 4s) 0.00004 17.98355 165 C 7 s Ryd( 5s) 0.00002 2.94388 166 C 7 px Val( 2p) 1.16990 -0.05692 167 C 7 px Ryd( 3p) 0.00609 1.16640 168 C 7 px Ryd( 4p) 0.00023 0.41731 169 C 7 px Ryd( 5p) 0.00005 3.71435 170 C 7 py Val( 2p) 1.06105 -0.02482 171 C 7 py Ryd( 3p) 0.00306 0.84251 172 C 7 py Ryd( 4p) 0.00028 1.18289 173 C 7 py Ryd( 5p) 0.00018 3.57485 174 C 7 pz Val( 2p) 0.97863 -0.11927 175 C 7 pz Ryd( 3p) 0.00116 0.54860 176 C 7 pz Ryd( 4p) 0.00039 0.28238 177 C 7 pz Ryd( 5p) 0.00002 2.75563 178 C 7 dxy Ryd( 3d) 0.00095 2.13146 179 C 7 dxy Ryd( 4d) 0.00035 3.81038 180 C 7 dxz Ryd( 3d) 0.00040 1.31389 181 C 7 dxz Ryd( 4d) 0.00002 3.08635 182 C 7 dyz Ryd( 3d) 0.00034 1.28286 183 C 7 dyz Ryd( 4d) 0.00010 3.20170 184 C 7 dx2y2 Ryd( 3d) 0.00084 2.23500 185 C 7 dx2y2 Ryd( 4d) 0.00065 3.91587 186 C 7 dz2 Ryd( 3d) 0.00140 1.80281 187 C 7 dz2 Ryd( 4d) 0.00004 3.48935 188 C 8 s Cor( 1s) 1.99999 -10.18639 189 C 8 s Val( 2s) 0.95218 -0.09789 190 C 8 s Ryd( 3s) 0.00087 1.23032 191 C 8 s Ryd( 4s) 0.00004 10.09916 192 C 8 s Ryd( 5s) 0.00001 11.49639 193 C 8 px Val( 2p) 1.10005 -0.03567 194 C 8 px Ryd( 3p) 0.00434 0.90904 195 C 8 px Ryd( 4p) 0.00014 0.74623 196 C 8 px Ryd( 5p) 0.00010 3.46659 197 C 8 py Val( 2p) 1.13756 -0.04589 198 C 8 py Ryd( 3p) 0.00544 1.05242 199 C 8 py Ryd( 4p) 0.00025 0.69310 200 C 8 py Ryd( 5p) 0.00008 3.57091 201 C 8 pz Val( 2p) 0.99395 -0.11886 202 C 8 pz Ryd( 3p) 0.00106 0.54914 203 C 8 pz Ryd( 4p) 0.00033 0.29882 204 C 8 pz Ryd( 5p) 0.00002 2.71381 205 C 8 dxy Ryd( 3d) 0.00094 2.24083 206 C 8 dxy Ryd( 4d) 0.00070 3.81700 207 C 8 dxz Ryd( 3d) 0.00029 1.30006 208 C 8 dxz Ryd( 4d) 0.00008 3.15103 209 C 8 dyz Ryd( 3d) 0.00036 1.30130 210 C 8 dyz Ryd( 4d) 0.00005 3.10849 211 C 8 dx2y2 Ryd( 3d) 0.00103 2.16517 212 C 8 dx2y2 Ryd( 4d) 0.00034 3.78240 213 C 8 dz2 Ryd( 3d) 0.00143 1.81271 214 C 8 dz2 Ryd( 4d) 0.00003 3.45280 215 C 9 s Cor( 1s) 1.99999 -10.18816 216 C 9 s Val( 2s) 0.95583 -0.10184 217 C 9 s Ryd( 3s) 0.00091 1.21753 218 C 9 s Ryd( 4s) 0.00003 4.47144 219 C 9 s Ryd( 5s) 0.00000 20.70773 220 C 9 px Val( 2p) 1.08158 -0.03032 221 C 9 px Ryd( 3p) 0.00399 0.84357 222 C 9 px Ryd( 4p) 0.00027 0.68211 223 C 9 px Ryd( 5p) 0.00011 3.44840 224 C 9 py Val( 2p) 1.15109 -0.05121 225 C 9 py Ryd( 3p) 0.00585 1.07849 226 C 9 py Ryd( 4p) 0.00025 0.38654 227 C 9 py Ryd( 5p) 0.00006 3.61638 228 C 9 pz Val( 2p) 0.98310 -0.11950 229 C 9 pz Ryd( 3p) 0.00129 0.54609 230 C 9 pz Ryd( 4p) 0.00036 0.29081 231 C 9 pz Ryd( 5p) 0.00002 2.71375 232 C 9 dxy Ryd( 3d) 0.00105 2.18334 233 C 9 dxy Ryd( 4d) 0.00058 3.79777 234 C 9 dxz Ryd( 3d) 0.00027 1.25983 235 C 9 dxz Ryd( 4d) 0.00010 3.18619 236 C 9 dyz Ryd( 3d) 0.00038 1.26197 237 C 9 dyz Ryd( 4d) 0.00003 3.11361 238 C 9 dx2y2 Ryd( 3d) 0.00108 2.15906 239 C 9 dx2y2 Ryd( 4d) 0.00048 3.78232 240 C 9 dz2 Ryd( 3d) 0.00149 1.76957 241 C 9 dz2 Ryd( 4d) 0.00003 3.45211 242 C 10 s Cor( 1s) 1.99999 -10.18718 243 C 10 s Val( 2s) 0.95317 -0.09890 244 C 10 s Ryd( 3s) 0.00088 1.24811 245 C 10 s Ryd( 4s) 0.00004 9.64811 246 C 10 s Ryd( 5s) 0.00000 13.07689 247 C 10 px Val( 2p) 1.17277 -0.05736 248 C 10 px Ryd( 3p) 0.00651 1.17879 249 C 10 px Ryd( 4p) 0.00020 0.41628 250 C 10 px Ryd( 5p) 0.00004 3.63740 251 C 10 py Val( 2p) 1.06352 -0.02380 252 C 10 py Ryd( 3p) 0.00339 0.77204 253 C 10 py Ryd( 4p) 0.00020 1.34349 254 C 10 py Ryd( 5p) 0.00012 3.34841 255 C 10 pz Val( 2p) 0.99320 -0.11935 256 C 10 pz Ryd( 3p) 0.00104 0.54737 257 C 10 pz Ryd( 4p) 0.00032 0.30279 258 C 10 pz Ryd( 5p) 0.00002 2.69626 259 C 10 dxy Ryd( 3d) 0.00100 2.17502 260 C 10 dxy Ryd( 4d) 0.00032 3.77737 261 C 10 dxz Ryd( 3d) 0.00039 1.32603 262 C 10 dxz Ryd( 4d) 0.00002 3.06577 263 C 10 dyz Ryd( 3d) 0.00029 1.30077 264 C 10 dyz Ryd( 4d) 0.00011 3.18281 265 C 10 dx2y2 Ryd( 3d) 0.00089 2.23225 266 C 10 dx2y2 Ryd( 4d) 0.00072 3.81538 267 C 10 dz2 Ryd( 3d) 0.00135 1.84947 268 C 10 dz2 Ryd( 4d) 0.00003 3.45643 269 C 11 s Cor( 1s) 1.99999 -10.18831 270 C 11 s Val( 2s) 0.94186 -0.09066 271 C 11 s Ryd( 3s) 0.00143 1.46805 272 C 11 s Ryd( 4s) 0.00007 16.25315 273 C 11 s Ryd( 5s) 0.00002 3.17352 274 C 11 px Val( 2p) 1.09553 -0.03273 275 C 11 px Ryd( 3p) 0.00418 0.85080 276 C 11 px Ryd( 4p) 0.00040 1.31497 277 C 11 px Ryd( 5p) 0.00011 3.33475 278 C 11 py Val( 2p) 1.14043 -0.04781 279 C 11 py Ryd( 3p) 0.00491 1.10248 280 C 11 py Ryd( 5p) 0.00010 0.89216 281 C 11 py Ryd( 4p) 0.00012 3.55261 282 C 11 pz Val( 2p) 0.97897 -0.11911 283 C 11 pz Ryd( 3p) 0.00099 0.51413 284 C 11 pz Ryd( 4p) 0.00038 0.39443 285 C 11 pz Ryd( 5p) 0.00003 2.70841 286 C 11 dxy Ryd( 3d) 0.00090 2.25336 287 C 11 dxy Ryd( 4d) 0.00064 3.89842 288 C 11 dxz Ryd( 3d) 0.00036 1.28523 289 C 11 dxz Ryd( 4d) 0.00006 3.19987 290 C 11 dyz Ryd( 3d) 0.00040 1.26778 291 C 11 dyz Ryd( 4d) 0.00006 3.13174 292 C 11 dx2y2 Ryd( 3d) 0.00102 2.20550 293 C 11 dx2y2 Ryd( 4d) 0.00038 3.79617 294 C 11 dz2 Ryd( 3d) 0.00147 1.78377 295 C 11 dz2 Ryd( 4d) 0.00003 3.49394 296 H 12 s Val( 1s) 0.79087 0.05041 297 H 12 s Ryd( 2s) 0.00081 0.77044 298 H 12 s Ryd( 3s) 0.00014 2.37588 299 H 12 px Ryd( 2p) 0.00032 2.40575 300 H 12 py Ryd( 2p) 0.00049 2.48567 301 H 12 pz Ryd( 2p) 0.00016 1.81439 302 H 13 s Val( 1s) 0.78935 0.05136 303 H 13 s Ryd( 2s) 0.00088 0.86528 304 H 13 s Ryd( 3s) 0.00010 2.34882 305 H 13 px Ryd( 2p) 0.00079 2.54621 306 H 13 py Ryd( 2p) 0.00008 2.26195 307 H 13 pz Ryd( 2p) 0.00014 1.79133 308 H 14 s Val( 1s) 0.78921 0.05186 309 H 14 s Ryd( 2s) 0.00067 0.84382 310 H 14 s Ryd( 3s) 0.00008 2.30478 311 H 14 px Ryd( 2p) 0.00019 2.34825 312 H 14 py Ryd( 2p) 0.00061 2.50667 313 H 14 pz Ryd( 2p) 0.00014 1.80220 314 H 15 s Val( 1s) 0.78751 0.05256 315 H 15 s Ryd( 2s) 0.00078 0.88486 316 H 15 s Ryd( 3s) 0.00010 2.34381 317 H 15 px Ryd( 2p) 0.00028 2.38029 318 H 15 py Ryd( 2p) 0.00051 2.46852 319 H 15 pz Ryd( 2p) 0.00014 1.80622 320 H 16 s Val( 1s) 0.78927 0.05189 321 H 16 s Ryd( 2s) 0.00068 0.73579 322 H 16 s Ryd( 3s) 0.00016 2.38164 323 H 16 px Ryd( 2p) 0.00083 2.55370 324 H 16 py Ryd( 2p) 0.00006 2.27158 325 H 16 pz Ryd( 2p) 0.00014 1.79634 326 H 17 s Val( 1s) 0.77684 0.06091 327 H 17 s Ryd( 2s) 0.00116 0.80934 328 H 17 s Ryd( 3s) 0.00015 2.28532 329 H 17 px Ryd( 2p) 0.00091 2.53269 330 H 17 py Ryd( 2p) 0.00010 2.24925 331 H 17 pz Ryd( 2p) 0.00012 1.78815 332 H 18 s Val( 1s) 0.78818 0.05286 333 H 18 s Ryd( 2s) 0.00116 0.86600 334 H 18 s Ryd( 3s) 0.00014 2.35161 335 H 18 px Ryd( 2p) 0.00082 2.53889 336 H 18 py Ryd( 2p) 0.00008 2.27364 337 H 18 pz Ryd( 2p) 0.00015 1.80608 338 O 19 s Cor( 1s) 1.99999 -19.10378 339 O 19 s Val( 2s) 1.70298 -0.66148 340 O 19 s Ryd( 3s) 0.00015 3.69159 341 O 19 s Ryd( 4s) 0.00004 2.78314 342 O 19 s Ryd( 5s) 0.00000 45.65230 343 O 19 px Val( 2p) 1.57324 -0.27224 344 O 19 px Ryd( 3p) 0.00064 0.87975 345 O 19 px Ryd( 4p) 0.00016 1.27888 346 O 19 px Ryd( 5p) 0.00003 6.13733 347 O 19 py Val( 2p) 1.84193 -0.25691 348 O 19 py Ryd( 3p) 0.00197 0.70390 349 O 19 py Ryd( 4p) 0.00010 1.29084 350 O 19 py Ryd( 5p) 0.00000 5.21040 351 O 19 pz Val( 2p) 1.47981 -0.24860 352 O 19 pz Ryd( 3p) 0.00128 0.50580 353 O 19 pz Ryd( 4p) 0.00003 1.10556 354 O 19 pz Ryd( 5p) 0.00001 4.88281 355 O 19 dxy Ryd( 3d) 0.00541 1.99853 356 O 19 dxy Ryd( 4d) 0.00006 7.18946 357 O 19 dxz Ryd( 3d) 0.00524 1.82193 358 O 19 dxz Ryd( 4d) 0.00002 7.01422 359 O 19 dyz Ryd( 3d) 0.00009 1.60462 360 O 19 dyz Ryd( 4d) 0.00000 6.77942 361 O 19 dx2y2 Ryd( 3d) 0.00610 2.17109 362 O 19 dx2y2 Ryd( 4d) 0.00001 7.04999 363 O 19 dz2 Ryd( 3d) 0.00202 1.87009 364 O 19 dz2 Ryd( 4d) 0.00000 6.96534 365 C 20 s Cor( 1s) 1.99999 -10.16963 366 C 20 s Val( 2s) 1.10023 -0.17990 367 C 20 s Ryd( 3s) 0.00072 2.55570 368 C 20 s Ryd( 4s) 0.00011 14.35630 369 C 20 s Ryd( 5s) 0.00001 4.82114 370 C 20 px Val( 2p) 1.14282 -0.09011 371 C 20 px Ryd( 3p) 0.00091 0.65622 372 C 20 px Ryd( 4p) 0.00007 1.68752 373 C 20 px Ryd( 5p) 0.00004 2.83371 374 C 20 py Val( 2p) 1.12530 -0.09186 375 C 20 py Ryd( 3p) 0.00153 0.70261 376 C 20 py Ryd( 4p) 0.00011 1.57565 377 C 20 py Ryd( 5p) 0.00003 2.92190 378 C 20 pz Val( 2p) 1.20948 -0.09903 379 C 20 pz Ryd( 3p) 0.00079 0.62240 380 C 20 pz Ryd( 5p) 0.00001 0.64907 381 C 20 pz Ryd( 4p) 0.00001 2.86513 382 C 20 dxy Ryd( 3d) 0.00194 1.85324 383 C 20 dxy Ryd( 4d) 0.00003 3.26829 384 C 20 dxz Ryd( 3d) 0.00169 1.64683 385 C 20 dxz Ryd( 4d) 0.00004 3.37216 386 C 20 dyz Ryd( 3d) 0.00010 1.69103 387 C 20 dyz Ryd( 4d) 0.00002 2.78016 388 C 20 dx2y2 Ryd( 3d) 0.00025 1.69293 389 C 20 dx2y2 Ryd( 4d) 0.00007 2.98311 390 C 20 dz2 Ryd( 3d) 0.00151 1.77154 391 C 20 dz2 Ryd( 4d) 0.00002 3.12588 392 H 21 s Val( 1s) 0.79210 0.03808 393 H 21 s Ryd( 2s) 0.00058 0.42490 394 H 21 s Ryd( 3s) 0.00005 2.35273 395 H 21 px Ryd( 2p) 0.00013 2.04563 396 H 21 py Ryd( 2p) 0.00038 2.38028 397 H 21 pz Ryd( 2p) 0.00004 1.87917 398 H 22 s Val( 1s) 0.79518 0.04564 399 H 22 s Ryd( 2s) 0.00110 0.54020 400 H 22 s Ryd( 3s) 0.00007 2.24215 401 H 22 px Ryd( 2p) 0.00018 2.11749 402 H 22 py Ryd( 2p) 0.00007 1.94267 403 H 22 pz Ryd( 2p) 0.00030 2.27825 404 H 23 s Val( 1s) 0.79518 0.04564 405 H 23 s Ryd( 2s) 0.00110 0.54020 406 H 23 s Ryd( 3s) 0.00007 2.24215 407 H 23 px Ryd( 2p) 0.00018 2.11749 408 H 23 py Ryd( 2p) 0.00007 1.94267 409 H 23 pz Ryd( 2p) 0.00030 2.27825 410 H 24 s Val( 1s) 0.81327 0.03535 411 H 24 s Ryd( 2s) 0.00133 0.49269 412 H 24 s Ryd( 3s) 0.00008 2.37252 413 H 24 px Ryd( 2p) 0.00037 2.20537 414 H 24 py Ryd( 2p) 0.00011 2.02930 415 H 24 pz Ryd( 2p) 0.00051 2.31677 416 H 25 s Val( 1s) 0.81327 0.03535 417 H 25 s Ryd( 2s) 0.00133 0.49269 418 H 25 s Ryd( 3s) 0.00008 2.37252 419 H 25 px Ryd( 2p) 0.00037 2.20537 420 H 25 py Ryd( 2p) 0.00011 2.02930 421 H 25 pz Ryd( 2p) 0.00051 2.31677 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom O 19 Population inversion found on atom C 20 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.03125 1.99999 4.01472 0.01654 6.03125 O 2 -0.57225 2.00000 6.54884 0.02341 8.57225 C 3 0.78402 1.99999 3.17641 0.03959 5.21598 C 4 -0.28518 1.99999 4.26715 0.01805 6.28518 C 5 -0.12054 1.99999 4.10082 0.01973 6.12054 C 6 -0.08132 1.99999 4.06103 0.02030 6.08132 C 7 -0.17339 1.99999 4.15536 0.01804 6.17339 C 8 -0.20164 1.99999 4.18374 0.01791 6.20164 C 9 -0.19022 1.99999 4.17160 0.01864 6.19022 C 10 -0.20055 1.99999 4.18267 0.01789 6.20055 C 11 -0.17483 1.99999 4.15678 0.01806 6.17483 H 12 0.20721 0.00000 0.79087 0.00192 0.79279 H 13 0.20867 0.00000 0.78935 0.00198 0.79133 H 14 0.20910 0.00000 0.78921 0.00169 0.79090 H 15 0.21068 0.00000 0.78751 0.00181 0.78932 H 16 0.20886 0.00000 0.78927 0.00187 0.79114 H 17 0.22072 0.00000 0.77684 0.00244 0.77928 H 18 0.20946 0.00000 0.78818 0.00236 0.79054 O 19 -0.62132 1.99999 6.59796 0.02337 8.62132 C 20 -0.58781 1.99999 4.57783 0.00999 6.58781 H 21 0.20672 0.00000 0.79210 0.00118 0.79328 H 22 0.20309 0.00000 0.79518 0.00173 0.79691 H 23 0.20309 0.00000 0.79518 0.00173 0.79691 H 24 0.18433 0.00000 0.81327 0.00239 0.81567 H 25 0.18433 0.00000 0.81327 0.00239 0.81567 ==================================================================== * Total * 0.00000 25.99984 67.71516 0.28500 94.00000 Natural Population --------------------------------------------------------- Core 25.99984 ( 99.9994% of 26) Valence 67.71516 ( 99.5811% of 68) Natural Minimal Basis 93.71500 ( 99.6968% of 94) Natural Rydberg Basis 0.28500 ( 0.3032% of 94) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 2.99)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.63)2p( 4.92)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.77)2p( 2.41)3p( 0.03)3d( 0.01) C 4 [core]2s( 0.98)2p( 3.29)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.96)2p( 3.15)3p( 0.01) C 6 [core]2s( 0.87)2p( 3.19)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.21)3p( 0.01) C 8 [core]2s( 0.95)2p( 3.23)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.22)3p( 0.01) C 10 [core]2s( 0.95)2p( 3.23)3p( 0.01) C 11 [core]2s( 0.94)2p( 3.21)3p( 0.01) H 12 1s( 0.79) H 13 1s( 0.79) H 14 1s( 0.79) H 15 1s( 0.79) H 16 1s( 0.79) H 17 1s( 0.78) H 18 1s( 0.79) O 19 [core]2s( 1.70)2p( 4.89)3d( 0.02) C 20 [core]2s( 1.10)2p( 3.48)3d( 0.01) H 21 1s( 0.79) H 22 1s( 0.80) H 23 1s( 0.80) H 24 1s( 0.81) H 25 1s( 0.81) 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 87.58764 6.41236 13 24 0 10 8 8 2 2 1.89 87.58764 6.41236 13 24 0 10 8 8 3 2 1.86 88.42438 5.57562 13 25 0 9 7 7 4 2 1.85 89.23064 4.76936 13 26 0 8 6 7 5 2 1.84 89.96946 4.03054 13 27 0 7 4 6 6 2 1.82 89.96946 4.03054 13 27 0 7 4 6 7 2 1.79 89.96946 4.03054 13 27 0 7 3 6 8 2 1.67 90.65255 3.34745 13 28 0 6 2 6 9 2 1.65 91.31417 2.68583 13 29 0 5 1 6 10 2 1.63 91.31417 2.68583 13 29 0 5 1 6 11 2 1.62 91.92048 2.07952 13 30 0 4 0 6 12 2 1.60 91.92048 2.07952 13 30 0 4 0 6 13 2 1.54 91.92048 2.07952 13 30 0 4 0 6 14 2 1.50 91.92048 2.07952 13 30 0 4 0 6 15 2 1.48 91.42029 2.57971 13 29 0 5 0 6 16 2 1.41 90.74496 3.25504 13 28 0 6 0 7 17 2 1.62 91.92048 2.07952 13 30 0 4 0 6 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 25.99984 ( 99.999% of 26) Valence Lewis 65.92064 ( 96.942% of 68) ================== ============================= Total Lewis 91.92048 ( 97.788% of 94) ----------------------------------------------------- Valence non-Lewis 1.90660 ( 2.028% of 94) Rydberg non-Lewis 0.17292 ( 0.184% of 94) ================== ============================= Total non-Lewis 2.07952 ( 2.212% of 94) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (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. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) 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. (1.99999) 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. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) C 11 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. (1.99999) CR ( 1) O 19 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 13. (1.99999) CR ( 1) C 20 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 14. (1.96724) LP ( 1) O 2 s( 39.95%)p 1.50( 59.96%)d 0.00( 0.10%) 0.0000 0.6320 0.0090 0.0038 0.0001 0.7742 0.0095 -0.0029 0.0016 -0.0113 0.0045 -0.0028 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0284 0.0022 0.0118 0.0000 15. (1.79499) LP ( 2) O 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0070 -0.0052 -0.0032 0.0000 0.0000 -0.0349 0.0015 -0.0096 0.0004 0.0000 0.0000 0.0000 0.0000 16. (1.97971) LP ( 1) O 19 s( 59.10%)p 0.69( 40.81%)d 0.00( 0.09%) 0.0000 0.7688 0.0014 0.0009 -0.0003 -0.6387 0.0022 0.0023 -0.0031 0.0142 0.0002 0.0005 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0248 -0.0003 0.0157 0.0004 17. (1.84787) LP ( 2) O 19 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 -0.0005 0.0017 0.0008 0.0002 0.0216 0.0001 0.0011 0.0003 0.9982 0.0166 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0534 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0024 -0.0003 -0.0009 0.0002 18. (1.98913) BD ( 1) C 1- O 2 ( 30.48%) 0.5521* C 1 s( 19.08%)p 4.23( 80.74%)d 0.01( 0.18%) 0.0000 0.4359 -0.0279 -0.0016 0.0001 0.4232 0.0283 -0.0021 0.0014 -0.7919 -0.0161 -0.0092 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0133 0.0000 0.0000 0.0000 0.0000 -0.0213 0.0019 -0.0237 0.0025 ( 69.52%) 0.8338* O 2 s( 28.14%)p 2.55( 71.68%)d 0.01( 0.18%) 0.0000 0.5303 -0.0146 -0.0024 0.0000 -0.4215 -0.0074 -0.0038 0.0027 0.7340 -0.0170 0.0072 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0349 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0009 -0.0236 0.0012 19. (1.99030) BD ( 1) C 1- C 20 ( 50.53%) 0.7108* C 1 s( 31.01%)p 2.22( 68.88%)d 0.00( 0.11%) 0.0000 0.5560 -0.0311 -0.0002 -0.0002 0.5646 -0.0009 0.0028 0.0024 0.6082 0.0060 0.0029 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0293 0.0041 0.0000 0.0000 0.0000 0.0000 0.0038 0.0013 -0.0150 -0.0025 ( 49.47%) 0.7034* C 20 s( 29.37%)p 2.40( 70.47%)d 0.01( 0.16%) 0.0000 0.5416 -0.0207 0.0001 0.0006 -0.5648 -0.0113 0.0055 -0.0022 -0.6208 0.0085 0.0053 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0333 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.0007 -0.0208 0.0026 20. (1.98523) BD ( 1) C 1- H 24 ( 59.63%) 0.7722* C 1 s( 25.07%)p 2.99( 74.83%)d 0.00( 0.10%) 0.0000 0.5002 0.0207 0.0004 0.0001 -0.4989 -0.0017 0.0013 -0.0006 0.0071 0.0038 -0.0031 -0.0035 -0.7065 0.0132 0.0016 0.0003 0.0016 0.0004 0.0253 0.0010 -0.0022 -0.0017 0.0075 -0.0011 0.0180 0.0016 ( 40.37%) 0.6354* H 24 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0034 0.0000 0.0198 -0.0005 0.0227 21. (1.98523) BD ( 1) C 1- H 25 ( 59.63%) 0.7722* C 1 s( 25.07%)p 2.99( 74.83%)d 0.00( 0.10%) 0.0000 0.5002 0.0207 0.0004 0.0001 -0.4989 -0.0017 0.0013 -0.0006 0.0071 0.0038 -0.0031 -0.0035 0.7065 -0.0132 -0.0016 -0.0003 0.0016 0.0004 -0.0253 -0.0010 0.0022 0.0017 0.0075 -0.0011 0.0180 0.0016 ( 40.37%) 0.6354* H 25 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0034 0.0000 0.0198 -0.0005 -0.0227 22. (1.99228) BD ( 1) O 2- C 3 ( 68.95%) 0.8304* O 2 s( 31.88%)p 2.13( 67.90%)d 0.01( 0.22%) 0.0000 0.5646 -0.0023 -0.0016 -0.0001 -0.4703 0.0008 -0.0014 0.0025 -0.6765 0.0120 -0.0036 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0407 0.0023 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0002 -0.0236 -0.0002 ( 31.05%) 0.5572* C 3 s( 26.90%)p 2.71( 72.94%)d 0.01( 0.16%) 0.0000 0.5186 0.0065 0.0006 -0.0002 0.4059 0.0255 -0.0028 -0.0073 0.7507 0.0166 0.0096 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0301 -0.0133 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0004 -0.0175 0.0039 23. (1.97508) BD ( 1) C 3- C 4 ( 49.38%) 0.7027* C 3 s( 38.41%)p 1.60( 61.52%)d 0.00( 0.07%) 0.0000 0.6195 0.0182 -0.0019 -0.0005 0.4259 -0.0029 0.0006 -0.0071 -0.6580 0.0237 -0.0119 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0254 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0022 -0.0055 -0.0001 ( 50.62%) 0.7115* C 4 s( 30.95%)p 2.23( 68.91%)d 0.00( 0.14%) 0.0000 0.5563 -0.0038 0.0000 -0.4648 -0.0177 0.0058 -0.0005 0.6873 -0.0186 0.0004 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.0028 -0.0245 0.0017 24. (1.99532) BD ( 1) C 3- O 19 ( 34.96%) 0.5913* C 3 s( 34.65%)p 1.88( 65.23%)d 0.00( 0.12%) 0.0000 0.5878 -0.0314 0.0028 0.0010 -0.8049 -0.0583 0.0025 0.0038 0.0318 -0.0004 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0042 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0268 -0.0148 -0.0163 0.0047 ( 65.04%) 0.8065* O 19 s( 40.84%)p 1.44( 58.68%)d 0.01( 0.49%) 0.0000 0.6390 -0.0026 -0.0014 0.0005 0.7656 -0.0187 -0.0022 0.0003 -0.0164 -0.0005 -0.0014 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0607 0.0023 -0.0341 -0.0008 25. (1.98532) BD ( 2) C 3- O 19 ( 29.26%) 0.5410* C 3 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0273 -0.0068 0.0070 0.0000 0.0000 -0.0446 -0.0018 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 ( 70.74%) 0.8411* O 19 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0128 -0.0009 -0.0028 0.0000 0.0000 0.0596 0.0008 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 26. (1.97816) BD ( 1) C 4- C 5 ( 49.55%) 0.7039* C 4 s( 39.54%)p 1.52( 60.29%)d 0.00( 0.17%) 0.0000 0.6287 -0.0126 0.0002 -0.3036 -0.0089 0.0055 -0.0021 -0.7144 0.0164 -0.0017 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0209 0.0080 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.0060 -0.0307 0.0023 ( 50.45%) 0.7103* C 5 s( 38.54%)p 1.59( 61.36%)d 0.00( 0.10%) 0.0000 0.6202 -0.0265 -0.0006 -0.0003 0.3360 0.0034 -0.0028 0.0021 0.7071 -0.0251 0.0015 0.0096 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0056 -0.0226 -0.0012 27. (1.85829) BD ( 2) C 4- C 5 ( 54.08%) 0.7354* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0182 0.0061 -0.0041 0.0000 0.0000 -0.0176 -0.0014 -0.0103 -0.0076 0.0000 0.0000 0.0000 0.0000 ( 45.92%) 0.6776* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 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 0.9995 0.0176 0.0083 -0.0068 0.0000 0.0000 0.0139 0.0016 0.0176 0.0077 0.0000 0.0000 0.0000 0.0000 28. (1.97759) BD ( 1) C 4- H 18 ( 60.64%) 0.7787* C 4 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%) 0.0000 0.5413 0.0115 -0.0001 0.8312 -0.0020 -0.0032 -0.0026 0.1233 -0.0112 0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0024 0.0031 0.0000 0.0000 0.0000 0.0000 0.0082 0.0094 -0.0184 0.0013 ( 39.36%) 0.6273* H 18 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0016 -0.0012 -0.0288 -0.0042 0.0000 29. (1.97447) BD ( 1) C 5- C 6 ( 49.09%) 0.7006* C 5 s( 34.99%)p 1.86( 64.93%)d 0.00( 0.08%) 0.0000 0.5914 -0.0089 -0.0005 0.0001 0.3906 0.0123 -0.0061 0.0001 -0.7046 0.0078 -0.0052 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0170 0.0082 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0049 -0.0189 -0.0009 ( 50.91%) 0.7135* C 6 s( 32.30%)p 2.09( 67.60%)d 0.00( 0.10%) 0.0000 0.5684 0.0011 -0.0001 -0.3616 -0.0005 0.0004 -0.0007 0.7383 -0.0101 0.0030 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0127 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.0084 -0.0258 -0.0019 30. (1.97302) BD ( 1) C 5- H 17 ( 61.13%) 0.7819* C 5 s( 26.52%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5139 0.0333 0.0006 0.0003 -0.8557 -0.0123 -0.0018 0.0030 -0.0434 -0.0060 -0.0012 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0104 0.0089 -0.0162 -0.0016 ( 38.87%) 0.6235* H 17 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0020 -0.0013 0.0316 -0.0033 0.0000 31. (1.97166) BD ( 1) C 6- C 7 ( 51.00%) 0.7142* C 6 s( 33.49%)p 1.98( 66.38%)d 0.00( 0.13%) 0.0000 0.5787 0.0006 0.0001 -0.4606 0.0141 -0.0010 0.0016 -0.6718 0.0074 -0.0024 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0054 0.0150 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.0049 -0.0308 -0.0019 ( 49.00%) 0.7000* C 7 s( 35.99%)p 1.78( 63.90%)d 0.00( 0.11%) 0.0000 0.5999 -0.0087 0.0019 -0.0012 0.4261 0.0140 0.0109 0.0008 0.6757 -0.0244 0.0071 0.0035 0.0000 0.0000 0.0000 0.0000 0.0191 0.0100 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0050 -0.0239 0.0014 32. (1.62134) BD ( 2) C 6- C 7 ( 51.37%) 0.7168* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0041 -0.0025 -0.0099 0.0000 0.0000 -0.0035 -0.0033 -0.0118 -0.0075 0.0000 0.0000 0.0000 0.0000 ( 48.63%) 0.6973* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0139 -0.0114 -0.0029 0.0000 0.0000 0.0181 0.0022 0.0097 0.0020 0.0000 0.0000 0.0000 0.0000 33. (1.97126) BD ( 1) C 6- C 11 ( 50.93%) 0.7136* C 6 s( 33.95%)p 1.94( 65.94%)d 0.00( 0.11%) 0.0000 0.5826 -0.0030 0.0000 0.8102 -0.0060 0.0008 -0.0019 -0.0524 0.0152 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0043 0.0157 -0.0290 -0.0023 ( 49.07%) 0.7005* C 11 s( 35.78%)p 1.79( 64.09%)d 0.00( 0.12%) 0.0000 0.5981 -0.0086 0.0002 0.0019 -0.7932 0.0086 0.0135 -0.0020 0.1042 -0.0263 0.0043 0.0001 0.0000 0.0000 0.0000 0.0000 0.0015 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0214 0.0103 -0.0255 0.0016 34. (1.97816) BD ( 1) C 7- C 8 ( 50.23%) 0.7087* C 7 s( 36.18%)p 1.76( 63.70%)d 0.00( 0.11%) 0.0000 0.6013 -0.0155 -0.0033 0.0007 0.3144 0.0314 0.0083 0.0007 -0.7323 0.0291 -0.0010 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0197 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.0072 -0.0244 0.0020 ( 49.77%) 0.7055* C 8 s( 36.03%)p 1.77( 63.84%)d 0.00( 0.13%) 0.0000 0.6002 -0.0103 -0.0001 0.0000 -0.3659 -0.0428 0.0020 -0.0005 0.7089 -0.0034 0.0114 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0188 -0.0044 -0.0252 0.0017 35. (1.98043) BD ( 1) C 7- H 16 ( 60.55%) 0.7781* C 7 s( 27.70%)p 2.61( 72.26%)d 0.00( 0.04%) 0.0000 0.5259 0.0216 0.0011 0.0003 -0.8473 -0.0089 -0.0018 0.0010 0.0679 0.0091 0.0017 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0093 0.0095 -0.0137 0.0003 ( 39.45%) 0.6281* H 16 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 -0.0013 0.0283 -0.0021 0.0000 36. (1.97870) BD ( 1) C 8- C 9 ( 50.07%) 0.7076* C 8 s( 35.94%)p 1.78( 63.93%)d 0.00( 0.13%) 0.0000 0.5994 -0.0119 0.0005 -0.0001 0.7922 0.0133 0.0079 0.0023 -0.0985 -0.0419 0.0054 0.0003 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0225 0.0088 -0.0256 0.0022 ( 49.93%) 0.7066* C 9 s( 36.01%)p 1.77( 63.85%)d 0.00( 0.14%) 0.0000 0.6000 -0.0114 0.0002 0.0000 -0.7971 -0.0200 -0.0077 -0.0024 0.0340 -0.0391 0.0065 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0010 0.0000 0.0000 0.0000 0.0000 0.0215 0.0097 -0.0264 0.0022 37. (1.65527) BD ( 2) C 8- C 9 ( 50.40%) 0.7100* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0173 -0.0132 -0.0030 0.0000 0.0000 0.0149 0.0054 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.60%) 0.7042* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0186 -0.0131 -0.0032 0.0000 0.0000 -0.0135 -0.0059 0.0127 0.0009 0.0000 0.0000 0.0000 0.0000 38. (1.98055) BD ( 1) C 8- H 15 ( 60.64%) 0.7787* C 8 s( 27.87%)p 2.59( 72.10%)d 0.00( 0.04%) 0.0000 0.5275 0.0190 -0.0002 0.0002 -0.4853 0.0082 -0.0002 0.0006 -0.6966 0.0099 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.0094 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.0033 -0.0122 -0.0003 ( 39.36%) 0.6273* H 15 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0002 -0.0011 0.0147 0.0213 0.0000 39. (1.97853) BD ( 1) C 9- C 10 ( 49.88%) 0.7063* C 9 s( 35.83%)p 1.79( 64.04%)d 0.00( 0.14%) 0.0000 0.5985 -0.0111 -0.0007 0.0001 0.4777 0.0426 -0.0010 0.0009 0.6404 -0.0092 0.0122 0.0029 0.0000 0.0000 0.0000 0.0000 0.0197 0.0092 0.0000 0.0000 0.0000 0.0000 -0.0145 -0.0012 -0.0261 0.0020 ( 50.12%) 0.7079* C 10 s( 35.83%)p 1.79( 64.05%)d 0.00( 0.12%) 0.0000 0.5985 -0.0113 0.0015 0.0003 -0.4258 0.0244 -0.0106 -0.0026 -0.6762 -0.0361 -0.0010 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0219 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.0053 -0.0247 0.0020 40. (1.98099) BD ( 1) C 9- H 14 ( 60.56%) 0.7782* C 9 s( 28.00%)p 2.57( 71.97%)d 0.00( 0.04%) 0.0000 0.5288 0.0191 0.0003 -0.0001 0.3649 -0.0055 -0.0005 -0.0004 -0.7657 0.0107 -0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.0065 -0.0118 -0.0007 ( 39.44%) 0.6280* H 14 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0000 -0.0010 -0.0107 0.0235 0.0000 41. (1.97792) BD ( 1) C 10- C 11 ( 49.80%) 0.7057* C 10 s( 36.22%)p 1.76( 63.66%)d 0.00( 0.12%) 0.0000 0.6017 -0.0112 -0.0013 -0.0003 -0.3157 0.0306 -0.0082 -0.0020 0.7314 0.0316 0.0046 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0074 -0.0245 0.0016 ( 50.20%) 0.7085* C 11 s( 36.35%)p 1.75( 63.53%)d 0.00( 0.12%) 0.0000 0.6027 -0.0152 -0.0034 -0.0013 0.3617 -0.0408 0.0046 0.0011 -0.7090 -0.0069 0.0039 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.0048 -0.0251 0.0018 42. (1.67715) BD ( 2) C 10- C 11 ( 50.52%) 0.7108* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0183 -0.0107 -0.0034 0.0000 0.0000 -0.0160 -0.0025 0.0092 0.0046 0.0000 0.0000 0.0000 0.0000 ( 49.48%) 0.7034* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0156 0.0161 -0.0060 0.0000 0.0000 -0.0039 0.0027 -0.0177 -0.0054 0.0000 0.0000 0.0000 0.0000 43. (1.98074) BD ( 1) C 10- H 13 ( 60.55%) 0.7781* C 10 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 0.5269 0.0193 -0.0001 0.0001 0.8467 -0.0126 0.0010 0.0005 -0.0674 0.0001 0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0108 0.0097 -0.0122 -0.0001 ( 39.45%) 0.6281* H 13 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0002 -0.0011 -0.0271 0.0018 0.0000 44. (1.97981) BD ( 1) C 11- H 12 ( 60.48%) 0.7777* C 11 s( 27.72%)p 2.61( 72.24%)d 0.00( 0.04%) 0.0000 0.5261 0.0206 0.0026 -0.0005 0.4878 -0.0009 -0.0005 -0.0005 0.6959 0.0122 -0.0012 0.0013 0.0000 0.0000 0.0000 0.0000 0.0089 0.0094 0.0000 0.0000 0.0000 0.0000 -0.0042 -0.0031 -0.0138 0.0001 ( 39.52%) 0.6286* H 12 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0004 -0.0012 -0.0152 -0.0209 0.0000 45. (1.98201) BD ( 1) C 20- H 21 ( 60.14%) 0.7755* C 20 s( 23.12%)p 3.32( 76.78%)d 0.00( 0.10%) 0.0000 0.4808 0.0073 -0.0010 -0.0003 -0.3980 0.0131 0.0017 0.0001 0.7805 -0.0034 0.0052 0.0007 0.0000 0.0000 0.0000 0.0000 0.0247 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0023 -0.0179 0.0010 ( 39.86%) 0.6313* H 21 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0001 -0.0001 0.0084 -0.0204 0.0000 46. (1.98846) BD ( 1) C 20- H 22 ( 60.25%) 0.7762* C 20 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.10%) 0.0000 0.4875 0.0057 0.0002 -0.0001 0.5102 0.0037 0.0031 -0.0007 -0.0399 -0.0091 0.0033 0.0003 0.7066 -0.0085 0.0005 -0.0006 0.0013 0.0011 0.0260 -0.0016 -0.0049 -0.0010 0.0063 -0.0014 0.0168 0.0003 ( 39.75%) 0.6305* H 22 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0015 -0.0002 -0.0131 0.0006 -0.0176 47. (1.98846) BD ( 1) C 20- H 23 ( 60.25%) 0.7762* C 20 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.10%) 0.0000 0.4875 0.0057 0.0002 -0.0001 0.5102 0.0037 0.0031 -0.0007 -0.0399 -0.0091 0.0033 0.0003 -0.7066 0.0085 -0.0005 0.0006 0.0013 0.0011 -0.0260 0.0016 0.0049 0.0010 0.0063 -0.0014 0.0168 0.0003 ( 39.75%) 0.6305* H 23 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0015 -0.0002 -0.0131 0.0006 0.0176 ---------------- non-Lewis ---------------------------------------------------- 48. (0.03190) BD*( 1) C 1- O 2 ( 69.52%) 0.8338* C 1 s( 19.08%)p 4.23( 80.74%)d 0.01( 0.18%) 0.0000 0.4359 -0.0279 -0.0016 0.0001 0.4232 0.0283 -0.0021 0.0014 -0.7919 -0.0161 -0.0092 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0133 0.0000 0.0000 0.0000 0.0000 -0.0213 0.0019 -0.0237 0.0025 ( 30.48%) -0.5521* O 2 s( 28.14%)p 2.55( 71.68%)d 0.01( 0.18%) 0.0000 0.5303 -0.0146 -0.0024 0.0000 -0.4215 -0.0074 -0.0038 0.0027 0.7340 -0.0170 0.0072 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0349 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0009 -0.0236 0.0012 49. (0.00696) BD*( 1) C 1- C 20 ( 49.47%) 0.7034* C 1 s( 31.01%)p 2.22( 68.88%)d 0.00( 0.11%) 0.0000 0.5560 -0.0311 -0.0002 -0.0002 0.5646 -0.0009 0.0028 0.0024 0.6082 0.0060 0.0029 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0293 0.0041 0.0000 0.0000 0.0000 0.0000 0.0038 0.0013 -0.0150 -0.0025 ( 50.53%) -0.7108* C 20 s( 29.37%)p 2.40( 70.47%)d 0.01( 0.16%) 0.0000 0.5416 -0.0207 0.0001 0.0006 -0.5648 -0.0113 0.0055 -0.0022 -0.6208 0.0085 0.0053 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0333 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.0007 -0.0208 0.0026 50. (0.02121) BD*( 1) C 1- H 24 ( 40.37%) 0.6354* C 1 s( 25.07%)p 2.99( 74.83%)d 0.00( 0.10%) 0.0000 -0.5002 -0.0207 -0.0004 -0.0001 0.4989 0.0017 -0.0013 0.0006 -0.0071 -0.0038 0.0031 0.0035 0.7065 -0.0132 -0.0016 -0.0003 -0.0016 -0.0004 -0.0253 -0.0010 0.0022 0.0017 -0.0075 0.0011 -0.0180 -0.0016 ( 59.63%) -0.7722* H 24 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0034 0.0000 -0.0198 0.0005 -0.0227 51. (0.02121) BD*( 1) C 1- H 25 ( 40.37%) 0.6354* C 1 s( 25.07%)p 2.99( 74.83%)d 0.00( 0.10%) 0.0000 -0.5002 -0.0207 -0.0004 -0.0001 0.4989 0.0017 -0.0013 0.0006 -0.0071 -0.0038 0.0031 0.0035 -0.7065 0.0132 0.0016 0.0003 -0.0016 -0.0004 0.0253 0.0010 -0.0022 -0.0017 -0.0075 0.0011 -0.0180 -0.0016 ( 59.63%) -0.7722* H 25 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0034 0.0000 -0.0198 0.0005 0.0227 52. (0.10289) BD*( 1) O 2- C 3 ( 31.05%) 0.5572* O 2 s( 31.88%)p 2.13( 67.90%)d 0.01( 0.22%) 0.0000 -0.5646 0.0023 0.0016 0.0001 0.4703 -0.0008 0.0014 -0.0025 0.6765 -0.0120 0.0036 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0407 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0002 0.0236 0.0002 ( 68.95%) -0.8304* C 3 s( 26.90%)p 2.71( 72.94%)d 0.01( 0.16%) 0.0000 -0.5186 -0.0065 -0.0006 0.0002 -0.4059 -0.0255 0.0028 0.0073 -0.7507 -0.0166 -0.0096 0.0064 0.0000 0.0000 0.0000 0.0000 -0.0301 0.0133 0.0000 0.0000 0.0000 0.0000 0.0156 0.0004 0.0175 -0.0039 53. (0.05914) BD*( 1) C 3- C 4 ( 50.62%) 0.7115* C 3 s( 38.41%)p 1.60( 61.52%)d 0.00( 0.07%) 0.0000 0.6195 0.0182 -0.0019 -0.0005 0.4259 -0.0029 0.0006 -0.0071 -0.6580 0.0237 -0.0119 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0254 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0022 -0.0055 -0.0001 ( 49.38%) -0.7027* C 4 s( 30.95%)p 2.23( 68.91%)d 0.00( 0.14%) 0.0000 0.5563 -0.0038 0.0000 -0.4648 -0.0177 0.0058 -0.0005 0.6873 -0.0186 0.0004 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.0028 -0.0245 0.0017 54. (0.02064) BD*( 1) C 3- O 19 ( 65.04%) 0.8065* C 3 s( 34.65%)p 1.88( 65.23%)d 0.00( 0.12%) 0.0000 0.5878 -0.0314 0.0028 0.0010 -0.8049 -0.0583 0.0025 0.0038 0.0318 -0.0004 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0042 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0268 -0.0148 -0.0163 0.0047 ( 34.96%) -0.5913* O 19 s( 40.84%)p 1.44( 58.68%)d 0.01( 0.49%) 0.0000 0.6390 -0.0026 -0.0014 0.0005 0.7656 -0.0187 -0.0022 0.0003 -0.0164 -0.0005 -0.0014 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0607 0.0023 -0.0341 -0.0008 55. (0.27578) BD*( 2) C 3- O 19 ( 70.74%) 0.8411* C 3 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0273 -0.0068 0.0070 0.0000 0.0000 -0.0446 -0.0018 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 ( 29.26%) -0.5410* O 19 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0128 -0.0009 -0.0028 0.0000 0.0000 0.0596 0.0008 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 56. (0.01166) BD*( 1) C 4- C 5 ( 50.45%) 0.7103* C 4 s( 39.54%)p 1.52( 60.29%)d 0.00( 0.17%) 0.0000 0.6287 -0.0126 0.0002 -0.3036 -0.0089 0.0055 -0.0021 -0.7144 0.0164 -0.0017 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0209 0.0080 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.0060 -0.0307 0.0023 ( 49.55%) -0.7039* C 5 s( 38.54%)p 1.59( 61.36%)d 0.00( 0.10%) 0.0000 0.6202 -0.0265 -0.0006 -0.0003 0.3360 0.0034 -0.0028 0.0021 0.7071 -0.0251 0.0015 0.0096 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0056 -0.0226 -0.0012 57. (0.10236) BD*( 2) C 4- C 5 ( 45.92%) 0.6776* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0182 -0.0061 0.0041 0.0000 0.0000 0.0176 0.0014 0.0103 0.0076 0.0000 0.0000 0.0000 0.0000 ( 54.08%) -0.7354* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 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 -0.9995 -0.0176 -0.0083 0.0068 0.0000 0.0000 -0.0139 -0.0016 -0.0176 -0.0077 0.0000 0.0000 0.0000 0.0000 58. (0.01743) BD*( 1) C 4- H 18 ( 39.36%) 0.6273* C 4 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%) 0.0000 -0.5413 -0.0115 0.0001 -0.8312 0.0020 0.0032 0.0026 -0.1233 0.0112 -0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0094 0.0184 -0.0013 ( 60.64%) -0.7787* H 18 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0016 0.0012 0.0288 0.0042 0.0000 59. (0.02463) BD*( 1) C 5- C 6 ( 50.91%) 0.7135* C 5 s( 34.99%)p 1.86( 64.93%)d 0.00( 0.08%) 0.0000 0.5914 -0.0089 -0.0005 0.0001 0.3906 0.0123 -0.0061 0.0001 -0.7046 0.0078 -0.0052 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0170 0.0082 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0049 -0.0189 -0.0009 ( 49.09%) -0.7006* C 6 s( 32.30%)p 2.09( 67.60%)d 0.00( 0.10%) 0.0000 0.5684 0.0011 -0.0001 -0.3616 -0.0005 0.0004 -0.0007 0.7383 -0.0101 0.0030 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0127 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.0084 -0.0258 -0.0019 60. (0.01755) BD*( 1) C 5- H 17 ( 38.87%) 0.6235* C 5 s( 26.52%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0333 -0.0006 -0.0003 0.8557 0.0123 0.0018 -0.0030 0.0434 0.0060 0.0012 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0089 0.0162 0.0016 ( 61.13%) -0.7819* H 17 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0020 0.0013 -0.0316 0.0033 0.0000 61. (0.02255) BD*( 1) C 6- C 7 ( 49.00%) 0.7000* C 6 s( 33.49%)p 1.98( 66.38%)d 0.00( 0.13%) 0.0000 -0.5787 -0.0006 -0.0001 0.4606 -0.0141 0.0010 -0.0016 0.6718 -0.0074 0.0024 0.0078 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.0150 0.0000 0.0000 0.0000 0.0000 0.0044 0.0049 0.0308 0.0019 ( 51.00%) -0.7142* C 7 s( 35.99%)p 1.78( 63.90%)d 0.00( 0.11%) 0.0000 -0.5999 0.0087 -0.0019 0.0012 -0.4261 -0.0140 -0.0109 -0.0008 -0.6757 0.0244 -0.0071 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0191 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0034 0.0050 0.0239 -0.0014 62. (0.37176) BD*( 2) C 6- C 7 ( 48.63%) 0.6973* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0041 0.0025 0.0099 0.0000 0.0000 0.0035 0.0033 0.0118 0.0075 0.0000 0.0000 0.0000 0.0000 ( 51.37%) -0.7168* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0139 0.0114 0.0029 0.0000 0.0000 -0.0181 -0.0022 -0.0097 -0.0020 0.0000 0.0000 0.0000 0.0000 63. (0.02646) BD*( 1) C 6- C 11 ( 49.07%) 0.7005* C 6 s( 33.95%)p 1.94( 65.94%)d 0.00( 0.11%) 0.0000 -0.5826 0.0030 0.0000 -0.8102 0.0060 -0.0008 0.0019 0.0524 -0.0152 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.0157 0.0290 0.0023 ( 50.93%) -0.7136* C 11 s( 35.78%)p 1.79( 64.09%)d 0.00( 0.12%) 0.0000 -0.5981 0.0086 -0.0002 -0.0019 0.7932 -0.0086 -0.0135 0.0020 -0.1042 0.0263 -0.0043 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0103 0.0255 -0.0016 64. (0.01419) BD*( 1) C 7- C 8 ( 49.77%) 0.7055* C 7 s( 36.18%)p 1.76( 63.70%)d 0.00( 0.11%) 0.0000 -0.6013 0.0155 0.0033 -0.0007 -0.3144 -0.0314 -0.0083 -0.0007 0.7323 -0.0291 0.0010 0.0036 0.0000 0.0000 0.0000 0.0000 0.0197 0.0060 0.0000 0.0000 0.0000 0.0000 0.0086 0.0072 0.0244 -0.0020 ( 50.23%) -0.7087* C 8 s( 36.03%)p 1.77( 63.84%)d 0.00( 0.13%) 0.0000 -0.6002 0.0103 0.0001 0.0000 0.3659 0.0428 -0.0020 0.0005 -0.7089 0.0034 -0.0114 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0139 0.0083 0.0000 0.0000 0.0000 0.0000 0.0188 0.0044 0.0252 -0.0017 65. (0.01422) BD*( 1) C 7- H 16 ( 39.45%) 0.6281* C 7 s( 27.70%)p 2.61( 72.26%)d 0.00( 0.04%) 0.0000 -0.5259 -0.0216 -0.0011 -0.0003 0.8473 0.0089 0.0018 -0.0010 -0.0679 -0.0091 -0.0017 0.0004 0.0000 0.0000 0.0000 0.0000 0.0027 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0095 0.0137 -0.0003 ( 60.55%) -0.7781* H 16 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 0.0013 -0.0283 0.0021 0.0000 66. (0.01567) BD*( 1) C 8- C 9 ( 49.93%) 0.7066* C 8 s( 35.94%)p 1.78( 63.93%)d 0.00( 0.13%) 0.0000 -0.5994 0.0119 -0.0005 0.0001 -0.7922 -0.0133 -0.0079 -0.0023 0.0985 0.0419 -0.0054 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0034 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0225 -0.0088 0.0256 -0.0022 ( 50.07%) -0.7076* C 9 s( 36.01%)p 1.77( 63.85%)d 0.00( 0.14%) 0.0000 -0.6000 0.0114 -0.0002 0.0000 0.7971 0.0200 0.0077 0.0024 -0.0340 0.0391 -0.0065 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0107 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0215 -0.0097 0.0264 -0.0022 67. (0.32349) BD*( 2) C 8- C 9 ( 49.60%) 0.7042* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0173 0.0132 0.0030 0.0000 0.0000 -0.0149 -0.0054 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.40%) -0.7100* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0186 0.0131 0.0032 0.0000 0.0000 0.0135 0.0059 -0.0127 -0.0009 0.0000 0.0000 0.0000 0.0000 68. (0.01423) BD*( 1) C 8- H 15 ( 39.36%) 0.6273* C 8 s( 27.87%)p 2.59( 72.10%)d 0.00( 0.04%) 0.0000 -0.5275 -0.0190 0.0002 -0.0002 0.4853 -0.0082 0.0002 -0.0006 0.6966 -0.0099 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0039 0.0033 0.0122 0.0003 ( 60.64%) -0.7787* H 15 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0002 0.0011 -0.0147 -0.0213 0.0000 69. (0.01588) BD*( 1) C 9- C 10 ( 50.12%) 0.7079* C 9 s( 35.83%)p 1.79( 64.04%)d 0.00( 0.14%) 0.0000 0.5985 -0.0111 -0.0007 0.0001 0.4777 0.0426 -0.0010 0.0009 0.6404 -0.0092 0.0122 0.0029 0.0000 0.0000 0.0000 0.0000 0.0197 0.0092 0.0000 0.0000 0.0000 0.0000 -0.0145 -0.0012 -0.0261 0.0020 ( 49.88%) -0.7063* C 10 s( 35.83%)p 1.79( 64.05%)d 0.00( 0.12%) 0.0000 0.5985 -0.0113 0.0015 0.0003 -0.4258 0.0244 -0.0106 -0.0026 -0.6762 -0.0361 -0.0010 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0219 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.0053 -0.0247 0.0020 70. (0.01397) BD*( 1) C 9- H 14 ( 39.44%) 0.6280* C 9 s( 28.00%)p 2.57( 71.97%)d 0.00( 0.04%) 0.0000 -0.5288 -0.0191 -0.0003 0.0001 -0.3649 0.0055 0.0005 0.0004 0.7657 -0.0107 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0083 0.0082 0.0000 0.0000 0.0000 0.0000 0.0071 0.0065 0.0118 0.0007 ( 60.56%) -0.7782* H 14 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0000 0.0010 0.0107 -0.0235 0.0000 71. (0.01413) BD*( 1) C 10- C 11 ( 50.20%) 0.7085* C 10 s( 36.22%)p 1.76( 63.66%)d 0.00( 0.12%) 0.0000 0.6017 -0.0112 -0.0013 -0.0003 -0.3157 0.0306 -0.0082 -0.0020 0.7314 0.0316 0.0046 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0074 -0.0245 0.0016 ( 49.80%) -0.7057* C 11 s( 36.35%)p 1.75( 63.53%)d 0.00( 0.12%) 0.0000 0.6027 -0.0152 -0.0034 -0.0013 0.3617 -0.0408 0.0046 0.0011 -0.7090 -0.0069 0.0039 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.0048 -0.0251 0.0018 72. (0.29648) BD*( 2) C 10- C 11 ( 49.48%) 0.7034* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0183 0.0107 0.0034 0.0000 0.0000 0.0160 0.0025 -0.0092 -0.0046 0.0000 0.0000 0.0000 0.0000 ( 50.52%) -0.7108* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0156 -0.0161 0.0060 0.0000 0.0000 0.0039 -0.0027 0.0177 0.0054 0.0000 0.0000 0.0000 0.0000 73. (0.01412) BD*( 1) C 10- H 13 ( 39.45%) 0.6281* C 10 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 -0.5269 -0.0193 0.0001 -0.0001 -0.8467 0.0126 -0.0010 -0.0005 0.0674 -0.0001 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0016 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.0097 0.0122 0.0001 ( 60.55%) -0.7781* H 13 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0002 0.0011 0.0271 -0.0018 0.0000 74. (0.01494) BD*( 1) C 11- H 12 ( 39.52%) 0.6286* C 11 s( 27.72%)p 2.61( 72.24%)d 0.00( 0.04%) 0.0000 -0.5261 -0.0206 -0.0026 0.0005 -0.4878 0.0009 0.0005 0.0005 -0.6959 -0.0122 0.0012 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0042 0.0031 0.0138 -0.0001 ( 60.48%) -0.7777* H 12 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0004 0.0012 0.0152 0.0209 0.0000 75. (0.00421) BD*( 1) C 20- H 21 ( 39.86%) 0.6313* C 20 s( 23.12%)p 3.32( 76.78%)d 0.00( 0.10%) 0.0000 -0.4808 -0.0073 0.0010 0.0003 0.3980 -0.0131 -0.0017 -0.0001 -0.7805 0.0034 -0.0052 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0247 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0023 0.0179 -0.0010 ( 60.14%) -0.7755* H 21 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0001 0.0001 -0.0084 0.0204 0.0000 76. (0.00845) BD*( 1) C 20- H 22 ( 39.75%) 0.6305* C 20 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.10%) 0.0000 -0.4875 -0.0057 -0.0002 0.0001 -0.5102 -0.0037 -0.0031 0.0007 0.0399 0.0091 -0.0033 -0.0003 -0.7066 0.0085 -0.0005 0.0006 -0.0013 -0.0011 -0.0260 0.0016 0.0049 0.0010 -0.0063 0.0014 -0.0168 -0.0003 ( 60.25%) -0.7762* H 22 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0015 0.0002 0.0131 -0.0006 0.0176 77. (0.00845) BD*( 1) C 20- H 23 ( 39.75%) 0.6305* C 20 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.10%) 0.0000 -0.4875 -0.0057 -0.0002 0.0001 -0.5102 -0.0037 -0.0031 0.0007 0.0399 0.0091 -0.0033 -0.0003 0.7066 -0.0085 0.0005 -0.0006 -0.0013 -0.0011 0.0260 -0.0016 -0.0049 -0.0010 -0.0063 0.0014 -0.0168 -0.0003 ( 60.25%) -0.7762* H 23 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0015 0.0002 0.0131 -0.0006 -0.0176 78. (0.00304) RY ( 1) C 1 s( 27.31%)p 2.41( 65.73%)d 0.25( 6.96%) 0.0000 0.0011 0.5209 0.0354 -0.0230 0.0326 0.3730 0.0199 0.0846 -0.0092 0.7072 0.0967 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0509 0.0406 0.0000 0.0000 0.0000 0.0000 0.2400 -0.0270 0.0838 0.0045 79. (0.00166) RY ( 2) C 1 s( 22.45%)p 2.86( 64.27%)d 0.59( 13.28%) 0.0000 0.0132 0.4634 -0.0974 -0.0100 0.0406 -0.7536 -0.1016 0.1135 -0.0098 0.0099 -0.1294 -0.1817 0.0000 0.0000 0.0000 0.0000 -0.3070 -0.0888 0.0000 0.0000 0.0000 0.0000 0.0859 0.0736 0.1033 0.0849 80. (0.00142) RY ( 3) C 1 s( 0.00%)p 1.00( 76.57%)d 0.31( 23.43%) 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 0.0282 0.8286 -0.2180 0.1753 0.0000 0.0000 0.3522 -0.2409 -0.1935 -0.1217 0.0000 0.0000 0.0000 0.0000 81. (0.00103) RY ( 4) C 1 s( 10.72%)p 4.14( 44.39%)d 4.19( 44.89%) 0.0000 0.0021 0.3190 -0.0426 0.0603 0.0296 0.1960 -0.2253 0.0409 -0.0019 -0.5287 0.2312 0.1384 0.0000 0.0000 0.0000 0.0000 0.0993 0.0318 0.0000 0.0000 0.0000 0.0000 0.2990 -0.3490 0.4378 0.1875 82. (0.00066) RY ( 5) C 1 s( 6.56%)p 9.87( 64.77%)d 4.37( 28.67%) 0.0000 0.0031 -0.1714 0.1733 -0.0785 0.0002 -0.4109 0.0778 -0.0182 -0.0408 0.1796 0.6613 0.0343 0.0000 0.0000 0.0000 0.0000 0.4492 0.0008 0.0000 0.0000 0.0000 0.0000 0.2761 0.0542 0.0190 -0.0734 83. (0.00061) RY ( 6) C 1 s( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 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 -0.0032 0.3263 -0.1365 -0.2319 0.0000 0.0000 -0.1762 0.1240 0.8798 -0.0231 0.0000 0.0000 0.0000 0.0000 84. (0.00025) RY ( 7) C 1 s( 21.00%)p 1.63( 34.14%)d 2.14( 44.86%) 0.0000 0.0025 -0.1315 0.4341 0.0648 0.0051 0.0641 0.2435 -0.2639 0.0183 0.0019 0.3351 -0.3094 0.0000 0.0000 0.0000 0.0000 -0.5391 0.0340 0.0000 0.0000 0.0000 0.0000 -0.1622 -0.0376 0.2746 0.2318 85. (0.00009) RY ( 8) C 1 s( 27.44%)p 0.53( 14.64%)d 2.11( 57.93%) 86. (0.00005) RY ( 9) C 1 s( 0.00%)p 1.00( 13.07%)d 6.65( 86.93%) 87. (0.00004) RY (10) C 1 s( 15.33%)p 1.61( 24.67%)d 3.91( 60.00%) 88. (0.00003) RY (11) C 1 s( 0.00%)p 1.00( 21.19%)d 3.72( 78.81%) 89. (0.00001) RY (12) C 1 s( 27.09%)p 2.43( 65.92%)d 0.26( 6.99%) 90. (0.00001) RY (13) C 1 s( 2.87%)p14.05( 40.37%)d19.75( 56.76%) 91. (0.00000) RY (14) C 1 s( 62.78%)p 0.34( 21.04%)d 0.26( 16.17%) 92. (0.00000) RY (15) C 1 s( 40.43%)p 0.56( 22.72%)d 0.91( 36.85%) 93. (0.00000) RY (16) C 1 s( 1.43%)p13.88( 19.78%)d55.28( 78.80%) 94. (0.00000) RY (17) C 1 s( 10.28%)p 6.06( 62.36%)d 2.66( 27.36%) 95. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 3.98%)d24.15( 96.02%) 96. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 85.54%)d 0.17( 14.46%) 97. (0.00000) RY (20) C 1 s( 0.00%)p 1.00( 81.90%)d 0.22( 18.10%) 98. (0.00000) RY (21) C 1 s( 22.80%)p 2.05( 46.64%)d 1.34( 30.57%) 99. (0.00000) RY (22) C 1 s( 1.29%)p 7.12( 9.16%)d69.57( 89.55%) 100. (0.00471) RY ( 1) O 2 s( 18.11%)p 4.16( 75.26%)d 0.37( 6.63%) 0.0000 0.0056 0.4223 -0.0522 -0.0010 -0.0154 0.7337 0.1081 -0.0015 0.0137 0.4494 -0.0119 0.0083 0.0000 0.0000 0.0000 0.0000 -0.0789 -0.0218 0.0000 0.0000 0.0000 0.0000 0.1970 0.0626 0.1298 -0.0047 101. (0.00320) RY ( 2) O 2 s( 0.00%)p 1.00( 97.38%)d 0.03( 2.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9809 0.1063 0.0189 0.0000 0.0000 0.1504 0.0317 -0.0446 -0.0247 0.0000 0.0000 0.0000 0.0000 102. (0.00236) RY ( 3) O 2 s( 6.12%)p15.01( 91.88%)d 0.33( 2.00%) 0.0000 0.0028 0.2417 -0.0526 0.0005 -0.0035 0.3623 0.0690 -0.0066 -0.0102 -0.8742 0.1280 -0.0442 0.0000 0.0000 0.0000 0.0000 0.0726 0.0294 0.0000 0.0000 0.0000 0.0000 0.0366 0.0660 0.0903 -0.0058 103. (0.00050) RY ( 4) O 2 s( 33.36%)p 1.91( 63.70%)d 0.09( 2.94%) 0.0000 0.0083 0.5188 -0.2537 0.0055 -0.0048 -0.4615 0.6185 -0.0323 0.0043 0.0573 0.1913 -0.0233 0.0000 0.0000 0.0000 0.0000 0.0339 -0.1036 0.0000 0.0000 0.0000 0.0000 0.0018 -0.0147 0.1301 0.0185 104. (0.00040) RY ( 5) O 2 s( 28.23%)p 2.13( 60.13%)d 0.41( 11.63%) 0.0000 0.0024 0.2444 0.4718 -0.0022 0.0046 -0.1304 -0.2975 -0.0235 -0.0134 0.0448 0.6971 -0.0846 0.0000 0.0000 0.0000 0.0000 -0.1937 0.0570 0.0000 0.0000 0.0000 0.0000 0.2210 -0.1343 -0.0849 -0.0387 105. (0.00023) RY ( 6) O 2 s( 25.85%)p 0.77( 19.98%)d 2.10( 54.16%) 0.0000 -0.0150 0.5064 0.0411 -0.0136 -0.0150 -0.0497 -0.4053 0.1166 0.0106 0.0253 -0.1232 0.0580 0.0000 0.0000 0.0000 0.0000 0.1142 -0.2746 0.0000 0.0000 0.0000 0.0000 -0.6230 0.1350 -0.2105 0.0505 106. (0.00015) RY ( 7) O 2 s( 23.62%)p 1.02( 24.11%)d 2.21( 52.27%) 0.0000 0.0088 0.2720 0.4026 0.0026 0.0051 -0.1736 -0.1067 -0.0058 0.0328 -0.0290 -0.4431 0.0348 0.0000 0.0000 0.0000 0.0000 0.5416 0.0115 0.0000 0.0000 0.0000 0.0000 0.4419 -0.1212 0.1178 -0.0738 107. (0.00013) RY ( 8) O 2 s( 0.00%)p 1.00( 18.97%)d 4.27( 81.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.0645 -0.4294 0.0325 0.0000 0.0000 0.1777 0.0000 0.7567 0.4539 0.0000 0.0000 0.0000 0.0000 108. (0.00005) RY ( 9) O 2 s( 0.00%)p 1.00( 25.97%)d 2.85( 74.03%) 109. (0.00005) RY (10) O 2 s( 36.89%)p 0.57( 20.93%)d 1.14( 42.18%) 110. (0.00003) RY (11) O 2 s( 11.64%)p 2.41( 28.09%)d 5.18( 60.27%) 111. (0.00002) RY (12) O 2 s( 0.00%)p 1.00( 8.74%)d10.44( 91.26%) 112. (0.00001) RY (13) O 2 s( 11.73%)p 2.20( 25.84%)d 5.32( 62.43%) 113. (0.00000) RY (14) O 2 s( 0.27%)p99.99( 80.81%)d69.10( 18.91%) 114. (0.00000) RY (15) O 2 s( 0.00%)p 1.00( 48.56%)d 1.06( 51.44%) 115. (0.00000) RY (16) O 2 s( 1.59%)p46.16( 73.28%)d15.83( 25.13%) 116. (0.00000) RY (17) O 2 s( 80.55%)p 0.01( 0.96%)d 0.23( 18.49%) 117. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 1.42%)d69.65( 98.58%) 118. (0.00000) RY (19) O 2 s( 0.00%)p 1.00( 99.08%)d 0.01( 0.92%) 119. (0.00000) RY (20) O 2 s( 4.30%)p 2.48( 10.66%)d19.77( 85.04%) 120. (0.00000) RY (21) O 2 s( 0.88%)p17.32( 15.32%)d94.74( 83.80%) 121. (0.00000) RY (22) O 2 s( 16.88%)p 0.56( 9.50%)d 4.36( 73.62%) 122. (0.01845) RY ( 1) C 3 s( 7.19%)p12.89( 92.61%)d 0.03( 0.20%) 0.0000 0.0167 0.2674 0.0093 -0.0036 -0.0665 0.9224 0.0127 0.0275 -0.0166 0.2614 0.0302 0.0230 0.0000 0.0000 0.0000 0.0000 0.0378 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0091 0.0200 -0.0052 -0.0067 123. (0.00566) RY ( 2) C 3 s( 6.19%)p11.93( 73.80%)d 3.24( 20.01%) 0.0000 0.0242 0.2463 -0.0222 0.0111 0.0017 0.1822 -0.0406 0.0358 0.0146 -0.8351 -0.0638 0.0144 0.0000 0.0000 0.0000 0.0000 -0.3864 0.0388 0.0000 0.0000 0.0000 0.0000 0.1943 0.1043 0.0241 -0.0109 124. (0.00329) RY ( 3) C 3 s( 2.91%)p 6.20( 18.03%)d27.16( 79.05%) 0.0000 0.0077 0.1499 0.0774 0.0242 -0.0011 0.0140 -0.0592 0.0322 -0.0396 -0.3526 0.2138 -0.0637 0.0000 0.0000 0.0000 0.0000 0.8652 -0.1364 0.0000 0.0000 0.0000 0.0000 0.1015 0.0139 -0.1130 -0.0097 125. (0.00276) RY ( 4) C 3 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 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 0.0412 -0.0206 -0.0459 -0.0722 0.0000 0.0000 0.9326 0.1348 0.3158 0.0542 0.0000 0.0000 0.0000 0.0000 126. (0.00118) RY ( 5) C 3 s( 0.00%)p 1.00( 4.48%)d21.33( 95.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.1707 -0.0206 0.1218 0.0000 0.0000 -0.2983 -0.0501 0.8568 0.3600 0.0000 0.0000 0.0000 0.0000 127. (0.00109) RY ( 6) C 3 s( 10.23%)p 1.83( 18.70%)d 6.94( 71.07%) 0.0000 -0.0059 0.2423 -0.2046 0.0413 0.0154 -0.0913 -0.2948 0.0703 0.0118 0.1652 -0.2284 0.0837 0.0000 0.0000 0.0000 0.0000 0.0722 0.1176 0.0000 0.0000 0.0000 0.0000 0.6108 -0.3594 0.2378 0.3644 128. (0.00062) RY ( 7) C 3 s( 30.75%)p 0.96( 29.38%)d 1.30( 39.87%) 0.0000 -0.0080 0.5251 0.1772 0.0167 -0.0161 -0.2086 0.1610 -0.1659 0.0138 0.1999 -0.3948 -0.0230 0.0000 0.0000 0.0000 0.0000 0.0354 -0.1409 0.0000 0.0000 0.0000 0.0000 0.1298 0.5966 -0.0653 -0.0224 129. (0.00042) RY ( 8) C 3 s( 10.75%)p 2.76( 29.69%)d 5.54( 59.56%) 0.0000 -0.0175 0.0467 0.3240 -0.0091 0.0134 -0.0225 -0.0574 -0.2325 0.0003 0.1131 0.2298 -0.4163 0.0000 0.0000 0.0000 0.0000 -0.2028 -0.2037 0.0000 0.0000 0.0000 0.0000 0.4380 -0.2793 -0.3611 -0.3358 130. (0.00028) RY ( 9) C 3 s( 24.08%)p 2.90( 69.81%)d 0.25( 6.11%) 0.0000 -0.0005 0.3755 0.3158 0.0074 -0.0052 -0.1614 -0.1995 -0.0421 0.0076 0.0881 0.5435 0.5720 0.0000 0.0000 0.0000 0.0000 -0.1148 0.1946 0.0000 0.0000 0.0000 0.0000 -0.0752 -0.0156 0.0383 -0.0519 131. (0.00014) RY (10) C 3 s( 0.00%)p 1.00( 86.62%)d 0.15( 13.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 0.7425 -0.5608 0.0052 0.0000 0.0000 0.0085 -0.2944 0.0296 0.2148 0.0000 0.0000 0.0000 0.0000 132. (0.00010) RY (11) C 3 s( 5.38%)p 5.71( 30.72%)d11.89( 63.91%) 0.0000 -0.0040 0.0137 0.2230 -0.0620 0.0040 0.0176 0.0440 0.0164 0.0030 -0.0641 -0.5052 0.2127 0.0000 0.0000 0.0000 0.0000 0.1372 0.5309 0.0000 0.0000 0.0000 0.0000 -0.0887 -0.3013 -0.4218 -0.2487 133. (0.00005) RY (12) C 3 s( 0.00%)p 1.00( 81.68%)d 0.22( 18.32%) 134. (0.00003) RY (13) C 3 s( 55.01%)p 0.26( 14.55%)d 0.55( 30.43%) 135. (0.00002) RY (14) C 3 s( 31.82%)p 0.65( 20.66%)d 1.49( 47.52%) 136. (0.00001) RY (15) C 3 s( 19.49%)p 2.74( 53.47%)d 1.39( 27.04%) 137. (0.00001) RY (16) C 3 s( 0.00%)p 1.00( 26.59%)d 2.76( 73.41%) 138. (0.00001) RY (17) C 3 s( 5.74%)p 9.34( 53.61%)d 7.08( 40.65%) 139. (0.00000) RY (18) C 3 s( 2.31%)p29.13( 67.16%)d13.24( 30.53%) 140. (0.00000) RY (19) C 3 s( 83.56%)p 0.10( 7.96%)d 0.10( 8.47%) 141. (0.00000) RY (20) C 3 s( 4.63%)p 4.35( 20.15%)d16.23( 75.21%) 142. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 39.51%)d 1.53( 60.49%) 143. (0.00000) RY (22) C 3 s( 0.00%)p 1.00( 60.38%)d 0.66( 39.62%) 144. (0.00457) RY ( 1) C 4 s( 1.87%)p45.23( 84.52%)d 7.28( 13.61%) 0.0000 0.0174 0.1355 -0.0048 -0.0105 0.9124 -0.0463 0.0300 0.0072 0.0577 -0.0748 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0235 0.0872 0.0000 0.0000 0.0000 0.0000 -0.2395 0.2535 0.0768 -0.0196 145. (0.00365) RY ( 2) C 4 s( 0.00%)p 1.00( 93.20%)d 0.07( 6.80%) 0.0000 0.0010 0.0009 0.0003 -0.0088 0.0794 -0.0291 0.0361 -0.0281 -0.9604 0.0177 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.1069 0.1325 0.0000 0.0000 0.0000 0.0000 0.1642 -0.0052 0.0955 -0.0535 146. (0.00137) RY ( 3) C 4 s( 0.00%)p 1.00( 92.77%)d 0.08( 7.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.9397 0.1972 0.0748 0.0000 0.0000 0.2385 -0.0189 0.0756 -0.0966 0.0000 0.0000 0.0000 0.0000 147. (0.00093) RY ( 4) C 4 s( 61.32%)p 0.39( 24.04%)d 0.24( 14.64%) 0.0000 -0.0118 0.7829 0.0128 -0.0093 -0.1217 -0.1508 0.0997 -0.0120 -0.0585 -0.3769 0.2173 0.0000 0.0000 0.0000 0.0000 -0.0771 -0.1047 0.0000 0.0000 0.0000 0.0000 -0.0240 0.0214 -0.3201 0.1611 148. (0.00047) RY ( 5) C 4 s( 14.60%)p 4.85( 70.75%)d 1.00( 14.65%) 0.0000 0.0025 0.3790 -0.0481 -0.0056 -0.0580 0.2438 0.0962 0.0036 -0.0503 0.7575 0.2430 0.0000 0.0000 0.0000 0.0000 0.2986 0.0237 0.0000 0.0000 0.0000 0.0000 -0.1999 0.1042 0.0715 -0.0305 149. (0.00026) RY ( 6) C 4 s( 1.27%)p10.25( 13.00%)d67.57( 85.73%) 0.0000 -0.0014 0.1119 -0.0128 0.0075 -0.2809 0.0131 -0.0281 -0.0091 0.0405 0.0155 -0.2193 0.0000 0.0000 0.0000 0.0000 -0.5349 0.5060 0.0000 0.0000 0.0000 0.0000 -0.4911 0.1813 0.2028 -0.0002 150. (0.00023) RY ( 7) C 4 s( 0.00%)p 1.00( 1.26%)d78.52( 98.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.0194 0.1035 -0.0383 0.0000 0.0000 -0.2927 0.0578 0.8884 0.3303 0.0000 0.0000 0.0000 0.0000 151. (0.00015) RY ( 8) C 4 s( 0.00%)p 1.00( 24.13%)d 3.14( 75.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0167 -0.2886 0.3534 -0.1813 0.0000 0.0000 0.7404 -0.3508 0.2693 -0.1220 0.0000 0.0000 0.0000 0.0000 152. (0.00014) RY ( 9) C 4 s( 9.97%)p 4.78( 47.68%)d 4.25( 42.35%) 0.0000 0.0082 0.3124 0.0453 -0.0005 -0.0111 0.1395 -0.1068 0.0133 -0.0612 -0.1498 -0.6476 0.0000 0.0000 0.0000 0.0000 0.3648 -0.1232 0.0000 0.0000 0.0000 0.0000 -0.1769 -0.3756 0.2923 -0.1322 153. (0.00008) RY (10) C 4 s( 8.72%)p 3.44( 29.98%)d 7.03( 61.30%) 154. (0.00004) RY (11) C 4 s( 0.03%)p99.99( 58.28%)d99.99( 41.69%) 155. (0.00003) RY (12) C 4 s( 0.94%)p56.83( 53.70%)d48.00( 45.35%) 156. (0.00003) RY (13) C 4 s( 1.54%)p36.47( 56.23%)d27.39( 42.23%) 157. (0.00002) RY (14) C 4 s( 0.00%)p 1.00( 35.34%)d 1.83( 64.66%) 158. (0.00002) RY (15) C 4 s( 0.19%)p99.99( 44.20%)d99.99( 55.61%) 159. (0.00001) RY (16) C 4 s( 1.20%)p19.18( 22.98%)d63.28( 75.82%) 160. (0.00000) RY (17) C 4 s( 0.00%)p 1.00( 64.80%)d 0.54( 35.20%) 161. (0.00000) RY (18) C 4 s( 17.69%)p 0.02( 0.40%)d 4.63( 81.91%) 162. (0.00000) RY (19) C 4 s( 80.86%)p 0.01( 1.19%)d 0.22( 17.95%) 163. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 80.58%)d 0.24( 19.42%) 164. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 1.16%)d84.95( 98.84%) 165. (0.00671) RY ( 1) C 5 s( 3.83%)p22.66( 86.75%)d 2.46( 9.42%) 0.0000 0.0055 0.1931 0.0306 -0.0065 0.0238 -0.9292 0.0279 -0.0330 -0.0018 0.0365 -0.0083 0.0124 0.0000 0.0000 0.0000 0.0000 -0.0305 -0.0441 0.0000 0.0000 0.0000 0.0000 -0.1594 0.2534 0.0379 0.0167 166. (0.00353) RY ( 2) C 5 s( 0.27%)p99.99( 93.80%)d21.98( 5.93%) 0.0000 -0.0116 0.0469 -0.0176 0.0072 0.0024 -0.0370 0.0724 0.0162 -0.0213 -0.9633 -0.0239 -0.0457 0.0000 0.0000 0.0000 0.0000 0.1018 0.2181 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0032 0.0336 0.0125 167. (0.00107) RY ( 3) C 5 s( 0.00%)p 1.00( 46.83%)d 1.14( 53.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.6779 0.0602 0.0679 0.0000 0.0000 -0.1311 0.0047 0.7038 0.1382 0.0000 0.0000 0.0000 0.0000 168. (0.00075) RY ( 4) C 5 s( 64.84%)p 0.32( 20.87%)d 0.22( 14.30%) 0.0000 0.0165 0.7983 -0.1025 -0.0157 0.0339 0.1623 0.1321 0.0006 0.0109 0.0587 0.2944 -0.2711 0.0000 0.0000 0.0000 0.0000 0.1481 -0.0735 0.0000 0.0000 0.0000 0.0000 0.1384 0.0369 0.2808 0.1276 169. (0.00038) RY ( 5) C 5 s( 1.23%)p22.29( 27.34%)d58.24( 71.43%) 0.0000 -0.0110 -0.0416 0.1016 0.0099 -0.0090 0.1015 -0.2952 -0.0271 -0.0070 0.0703 0.2755 -0.3070 0.0000 0.0000 0.0000 0.0000 0.4712 0.2050 0.0000 0.0000 0.0000 0.0000 -0.5752 0.2109 -0.2465 -0.1195 170. (0.00028) RY ( 6) C 5 s( 2.61%)p 6.51( 16.98%)d30.81( 80.41%) 0.0000 -0.0057 0.0194 0.1600 -0.0094 -0.0021 0.1782 0.0168 -0.0908 0.0068 -0.1772 0.3029 -0.0797 0.0000 0.0000 0.0000 0.0000 -0.6443 -0.4196 0.0000 0.0000 0.0000 0.0000 -0.2620 0.3521 -0.1129 -0.0869 171. (0.00019) RY ( 7) C 5 s( 1.55%)p36.94( 57.10%)d26.76( 41.36%) 0.0000 -0.0035 -0.0764 0.0946 0.0255 0.0047 -0.1768 -0.4195 -0.1614 0.0128 -0.0067 0.1963 -0.5467 0.0000 0.0000 0.0000 0.0000 -0.2453 0.1945 0.0000 0.0000 0.0000 0.0000 0.4877 -0.1988 -0.1707 -0.0953 172. (0.00018) RY ( 8) C 5 s( 0.00%)p 1.00( 51.72%)d 0.93( 48.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.6877 -0.2006 -0.0636 0.0000 0.0000 -0.0450 0.0393 0.6145 0.3188 0.0000 0.0000 0.0000 0.0000 173. (0.00011) RY ( 9) C 5 s( 13.20%)p 3.46( 45.66%)d 3.12( 41.14%) 0.0000 -0.0151 0.3255 0.1258 -0.1001 0.0114 0.0557 0.3295 -0.4619 0.0068 0.0325 -0.3610 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0088 0.0800 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0457 -0.5604 -0.2974 174. (0.00009) RY (10) C 5 s( 10.75%)p 4.40( 47.32%)d 3.90( 41.93%) 175. (0.00008) RY (11) C 5 s( 0.00%)p 1.00( 3.45%)d28.02( 96.55%) 176. (0.00005) RY (12) C 5 s( 12.28%)p 3.93( 48.27%)d 3.21( 39.44%) 177. (0.00003) RY (13) C 5 s( 0.00%)p 1.00( 11.63%)d 7.60( 88.37%) 178. (0.00003) RY (14) C 5 s( 19.01%)p 3.06( 58.25%)d 1.20( 22.74%) 179. (0.00001) RY (15) C 5 s( 4.25%)p10.04( 42.62%)d12.52( 53.13%) 180. (0.00001) RY (16) C 5 s( 28.38%)p 0.66( 18.85%)d 1.86( 52.77%) 181. (0.00000) RY (17) C 5 s( 33.33%)p 0.42( 14.15%)d 1.58( 52.52%) 182. (0.00000) RY (18) C 5 s( 0.00%)p 1.00( 84.81%)d 0.18( 15.19%) 183. (0.00000) RY (19) C 5 s( 63.55%)p 0.12( 7.87%)d 0.45( 28.58%) 184. (0.00000) RY (20) C 5 s( 40.89%)p 0.35( 14.44%)d 1.09( 44.68%) 185. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 89.01%)d 0.12( 10.99%) 186. (0.00000) RY (22) C 5 s( 0.00%)p 1.00( 12.60%)d 6.94( 87.40%) 187. (0.00814) RY ( 1) C 6 s( 0.13%)p99.99( 91.75%)d60.71( 8.11%) 0.0000 -0.0061 0.0360 0.0015 -0.0121 -0.0197 0.0633 0.0146 0.0147 0.9527 -0.0698 0.0025 0.0000 0.0000 0.0000 0.0000 -0.2024 0.1952 0.0000 0.0000 0.0000 0.0000 -0.0266 0.0184 0.0310 -0.0066 188. (0.00454) RY ( 2) C 6 s( 6.96%)p10.86( 75.65%)d 2.50( 17.38%) 0.0000 -0.0058 0.2636 0.0116 -0.0056 -0.8469 0.1649 0.0485 -0.0098 -0.0323 -0.0788 0.0478 0.0000 0.0000 0.0000 0.0000 -0.0490 -0.0206 0.0000 0.0000 0.0000 0.0000 0.2317 -0.2551 -0.2241 0.0455 189. (0.00080) RY ( 3) C 6 s( 0.00%)p 1.00( 82.79%)d 0.21( 17.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.8793 -0.2222 0.0726 0.0000 0.0000 0.0862 -0.0777 0.2782 0.2851 0.0000 0.0000 0.0000 0.0000 190. (0.00071) RY ( 4) C 6 s( 2.43%)p 3.19( 7.76%)d36.95( 89.80%) 0.0000 -0.0150 0.1551 -0.0049 0.0011 -0.0424 -0.0099 -0.0811 -0.0032 -0.1968 -0.0644 -0.1621 0.0000 0.0000 0.0000 0.0000 -0.7060 0.1404 0.0000 0.0000 0.0000 0.0000 -0.5093 0.2056 -0.2685 0.0778 191. (0.00057) RY ( 5) C 6 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 -0.3034 0.2040 -0.1191 0.0000 0.0000 0.0364 0.1935 0.8273 0.3589 0.0000 0.0000 0.0000 0.0000 192. (0.00056) RY ( 6) C 6 s( 7.55%)p 4.70( 35.51%)d 7.54( 56.93%) 0.0000 0.0022 0.2744 0.0149 0.0074 0.3294 -0.2424 0.2504 0.0027 -0.1084 -0.3295 -0.0691 0.0000 0.0000 0.0000 0.0000 -0.3830 0.1544 0.0000 0.0000 0.0000 0.0000 0.5671 -0.2747 0.0353 -0.0212 193. (0.00045) RY ( 7) C 6 s( 0.00%)p 1.00( 5.62%)d16.80( 94.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 -0.0316 -0.1938 0.1327 0.0000 0.0000 0.6432 0.7037 -0.1706 0.0760 0.0000 0.0000 0.0000 0.0000 194. (0.00040) RY ( 8) C 6 s( 22.34%)p 1.48( 33.05%)d 2.00( 44.61%) 0.0000 -0.0211 0.4703 -0.0420 -0.0003 0.1023 -0.3817 -0.0975 0.0049 0.1137 -0.3828 0.0731 0.0000 0.0000 0.0000 0.0000 0.4012 -0.1902 0.0000 0.0000 0.0000 0.0000 -0.1563 0.1842 -0.4306 0.0720 195. (0.00022) RY ( 9) C 6 s( 1.38%)p51.09( 70.53%)d20.35( 28.09%) 0.0000 0.0162 0.1123 -0.0305 -0.0061 0.0369 0.5815 -0.1517 -0.0043 -0.0543 -0.5828 0.0106 0.0000 0.0000 0.0000 0.0000 -0.0416 -0.2561 0.0000 0.0000 0.0000 0.0000 0.0596 0.3074 0.3262 -0.0954 196. (0.00014) RY (10) C 6 s( 36.91%)p 1.10( 40.48%)d 0.61( 22.61%) 0.0000 0.0040 0.5988 -0.1027 -0.0034 0.1119 0.2265 0.0060 0.0019 -0.0568 0.4866 0.3176 0.0000 0.0000 0.0000 0.0000 0.0278 0.2783 0.0000 0.0000 0.0000 0.0000 0.1525 0.3384 0.0760 -0.0660 197. (0.00007) RY (11) C 6 s( 4.72%)p 7.32( 34.55%)d12.87( 60.73%) 198. (0.00004) RY (12) C 6 s( 0.67%)p44.48( 29.73%)d99.99( 69.60%) 199. (0.00003) RY (13) C 6 s( 0.44%)p99.99( 60.04%)d89.80( 39.52%) 200. (0.00001) RY (14) C 6 s( 5.40%)p13.75( 74.31%)d 3.76( 20.29%) 201. (0.00000) RY (15) C 6 s( 0.00%)p 1.00( 66.16%)d 0.51( 33.84%) 202. (0.00000) RY (16) C 6 s( 16.67%)p 2.66( 44.43%)d 2.33( 38.90%) 203. (0.00000) RY (17) C 6 s( 18.43%)p 0.07( 1.32%)d 4.35( 80.25%) 204. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 51.36%)d 0.95( 48.64%) 205. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 53.98%)d 0.85( 46.02%) 206. (0.00000) RY (20) C 6 s( 0.00%)p 1.00( 25.32%)d 2.95( 74.68%) 207. (0.00000) RY (21) C 6 s( 76.20%)p 0.01( 0.96%)d 0.30( 22.83%) 208. (0.00599) RY ( 1) C 7 s( 0.23%)p99.99( 88.39%)d48.45( 11.38%) 0.0000 0.0199 0.0206 0.0379 0.0097 0.0254 -0.9211 -0.0412 -0.0374 -0.0062 0.1711 -0.0478 0.0047 0.0000 0.0000 0.0000 0.0000 0.0121 -0.0541 0.0000 0.0000 0.0000 0.0000 -0.1837 0.2762 -0.0226 0.0124 209. (0.00173) RY ( 2) C 7 s( 4.27%)p18.94( 80.85%)d 3.49( 14.88%) 0.0000 -0.0019 0.2041 -0.0306 -0.0081 0.0130 0.1228 -0.0396 0.0646 0.0328 0.8641 0.1962 -0.0368 0.0000 0.0000 0.0000 0.0000 -0.1663 0.2464 0.0000 0.0000 0.0000 0.0000 0.0738 0.0270 0.2136 -0.0928 210. (0.00108) RY ( 3) C 7 s( 0.00%)p 1.00( 82.57%)d 0.21( 17.43%) 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 -0.0072 0.8299 -0.3616 0.0793 0.0000 0.0000 -0.3366 0.0633 -0.2083 -0.1164 0.0000 0.0000 0.0000 0.0000 211. (0.00085) RY ( 4) C 7 s( 52.94%)p 0.30( 16.01%)d 0.59( 31.04%) 0.0000 0.0068 0.7247 -0.0623 -0.0175 0.0130 0.1608 -0.1225 0.0195 -0.0058 -0.1190 -0.2144 0.2420 0.0000 0.0000 0.0000 0.0000 0.0555 -0.0781 0.0000 0.0000 0.0000 0.0000 -0.4930 0.1761 0.1437 -0.0805 212. (0.00051) RY ( 5) C 7 s( 0.00%)p 1.00( 11.16%)d 7.96( 88.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.2889 0.1349 0.0989 0.0000 0.0000 -0.0667 0.0422 0.8321 0.4356 0.0000 0.0000 0.0000 0.0000 213. (0.00036) RY ( 6) C 7 s( 12.52%)p 2.72( 34.04%)d 4.27( 53.44%) 0.0000 0.0152 0.3456 -0.0589 0.0453 0.0187 -0.2441 -0.0726 0.0263 -0.0201 -0.2052 0.0802 0.4749 0.0000 0.0000 0.0000 0.0000 -0.0221 0.1947 0.0000 0.0000 0.0000 0.0000 0.6440 -0.2279 0.1581 -0.0656 214. (0.00021) RY ( 7) C 7 s( 0.92%)p39.19( 35.90%)d68.97( 63.18%) 0.0000 -0.0156 -0.0476 0.0559 0.0594 -0.0123 -0.0067 0.2113 -0.1507 -0.0068 -0.1527 0.4276 0.2920 0.0000 0.0000 0.0000 0.0000 -0.2673 0.5786 0.0000 0.0000 0.0000 0.0000 -0.3660 0.0022 -0.2886 0.0911 215. (0.00016) RY ( 8) C 7 s( 3.69%)p16.97( 62.70%)d 9.10( 33.60%) 0.0000 0.0083 0.1740 0.0804 -0.0107 0.0035 -0.0278 -0.1780 -0.3411 -0.0226 -0.1073 0.6031 -0.3201 0.0000 0.0000 0.0000 0.0000 0.5511 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0169 -0.0319 0.1568 -0.0798 216. (0.00009) RY ( 9) C 7 s( 0.00%)p 1.00( 30.56%)d 2.27( 69.44%) 217. (0.00004) RY (10) C 7 s( 9.03%)p 2.91( 26.29%)d 7.16( 64.67%) 218. (0.00003) RY (11) C 7 s( 23.61%)p 1.81( 42.77%)d 1.42( 33.62%) 219. (0.00002) RY (12) C 7 s( 28.64%)p 1.55( 44.47%)d 0.94( 26.89%) 220. (0.00001) RY (13) C 7 s( 29.97%)p 1.81( 54.21%)d 0.53( 15.83%) 221. (0.00001) RY (14) C 7 s( 32.54%)p 0.45( 14.51%)d 1.63( 52.95%) 222. (0.00000) RY (15) C 7 s( 41.40%)p 0.68( 27.99%)d 0.74( 30.61%) 223. (0.00000) RY (16) C 7 s( 49.75%)p 0.39( 19.60%)d 0.62( 30.65%) 224. (0.00000) RY (17) C 7 s( 0.00%)p 1.00( 1.06%)d93.58( 98.94%) 225. (0.00000) RY (18) C 7 s( 6.03%)p 3.66( 22.06%)d11.93( 71.92%) 226. (0.00000) RY (19) C 7 s( 0.00%)p 1.00( 16.93%)d 4.91( 83.07%) 227. (0.00000) RY (20) C 7 s( 4.58%)p 6.62( 30.34%)d14.21( 65.08%) 228. (0.00000) RY (21) C 7 s( 0.00%)p 1.00( 70.13%)d 0.43( 29.87%) 229. (0.00000) RY (22) C 7 s( 0.00%)p 1.00( 87.64%)d 0.14( 12.36%) 230. (0.00611) RY ( 1) C 8 s( 0.13%)p99.99( 85.20%)d99.99( 14.67%) 0.0000 -0.0221 -0.0110 0.0241 0.0082 -0.0176 -0.5233 0.0112 0.0211 -0.0236 -0.7574 0.0195 0.0529 0.0000 0.0000 0.0000 0.0000 0.2213 -0.2850 0.0000 0.0000 0.0000 0.0000 -0.0507 0.0885 0.0702 -0.0342 231. (0.00141) RY ( 2) C 8 s( 0.66%)p99.99( 97.42%)d 2.90( 1.92%) 0.0000 0.0022 -0.0141 0.0792 -0.0116 0.0348 -0.7689 0.1845 -0.1910 -0.0259 0.5099 -0.1786 0.1367 0.0000 0.0000 0.0000 0.0000 -0.0660 0.0572 0.0000 0.0000 0.0000 0.0000 -0.0034 0.1057 0.0166 -0.0096 232. (0.00095) RY ( 3) C 8 s( 0.00%)p 1.00( 82.28%)d 0.22( 17.72%) 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 0.0116 0.8262 0.3596 -0.1040 0.0000 0.0000 0.2649 -0.0317 0.3115 -0.0946 0.0000 0.0000 0.0000 0.0000 233. (0.00049) RY ( 4) C 8 s( 36.38%)p 0.20( 7.11%)d 1.55( 56.52%) 0.0000 0.0004 0.6024 0.0252 -0.0178 0.0015 -0.0978 -0.0176 -0.0625 0.0012 -0.2310 0.0193 -0.0594 0.0000 0.0000 0.0000 0.0000 -0.6693 0.2187 0.0000 0.0000 0.0000 0.0000 0.2096 -0.0662 0.1220 -0.0790 234. (0.00041) RY ( 5) C 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0391 -0.0297 0.0077 0.0000 0.0000 0.6839 0.4500 -0.4865 -0.3011 0.0000 0.0000 0.0000 0.0000 235. (0.00031) RY ( 6) C 8 s( 0.81%)p36.72( 29.74%)d85.76( 69.45%) 0.0000 0.0003 0.0900 0.0019 -0.0002 0.0067 -0.0754 -0.2617 -0.3234 -0.0014 0.1070 0.2698 0.1854 0.0000 0.0000 0.0000 0.0000 0.1523 -0.2868 0.0000 0.0000 0.0000 0.0000 0.2980 -0.7072 -0.0081 -0.0061 236. (0.00010) RY ( 7) C 8 s( 6.09%)p 3.30( 20.12%)d12.11( 73.78%) 237. (0.00005) RY ( 8) C 8 s( 33.38%)p 1.35( 45.17%)d 0.64( 21.45%) 238. (0.00004) RY ( 9) C 8 s( 39.62%)p 0.25( 10.00%)d 1.27( 50.39%) 239. (0.00002) RY (10) C 8 s( 24.65%)p 2.42( 59.55%)d 0.64( 15.81%) 240. (0.00001) RY (11) C 8 s( 1.56%)p15.82( 24.73%)d47.17( 73.71%) 241. (0.00001) RY (12) C 8 s( 0.00%)p 1.00( 17.91%)d 4.58( 82.09%) 242. (0.00001) RY (13) C 8 s( 60.09%)p 0.55( 33.28%)d 0.11( 6.63%) 243. (0.00000) RY (14) C 8 s( 9.56%)p 3.69( 35.26%)d 5.78( 55.18%) 244. (0.00000) RY (15) C 8 s( 21.80%)p 1.03( 22.40%)d 2.56( 55.80%) 245. (0.00000) RY (16) C 8 s( 18.40%)p 2.77( 51.00%)d 1.66( 30.60%) 246. (0.00000) RY (17) C 8 s( 0.00%)p 1.00( 97.32%)d 0.03( 2.68%) 247. (0.00000) RY (18) C 8 s( 0.00%)p 1.00( 79.29%)d 0.26( 20.71%) 248. (0.00000) RY (19) C 8 s( 12.77%)p 3.70( 47.27%)d 3.13( 39.96%) 249. (0.00000) RY (20) C 8 s( 0.00%)p 1.00( 13.15%)d 6.61( 86.85%) 250. (0.00000) RY (21) C 8 s( 0.00%)p 1.00( 9.83%)d 9.18( 90.17%) 251. (0.00000) RY (22) C 8 s( 34.26%)p 0.93( 31.89%)d 0.99( 33.85%) 252. (0.00609) RY ( 1) C 9 s( 0.19%)p99.99( 85.93%)d72.02( 13.87%) 0.0000 -0.0217 0.0356 -0.0123 0.0061 0.0124 0.3952 -0.0315 -0.0249 -0.0249 -0.8353 0.0240 0.0486 0.0000 0.0000 0.0000 0.0000 -0.1679 0.2316 0.0000 0.0000 0.0000 0.0000 -0.1286 0.1828 0.0753 -0.0359 253. (0.00144) RY ( 2) C 9 s( 0.05%)p99.99( 97.22%)d56.25( 2.73%) 0.0000 -0.0004 -0.0055 0.0213 -0.0014 0.0407 -0.8262 0.2676 -0.1975 0.0195 -0.3931 0.1147 -0.0961 0.0000 0.0000 0.0000 0.0000 -0.0590 0.0937 0.0000 0.0000 0.0000 0.0000 0.0544 -0.1097 -0.0052 0.0036 254. (0.00115) RY ( 3) C 9 s( 0.00%)p 1.00( 82.96%)d 0.21( 17.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.8362 0.3474 -0.0975 0.0000 0.0000 -0.2083 0.0200 0.3447 -0.0884 0.0000 0.0000 0.0000 0.0000 255. (0.00060) RY ( 4) C 9 s( 32.04%)p 0.20( 6.43%)d 1.92( 61.53%) 0.0000 0.0012 0.5650 -0.0336 0.0051 -0.0020 0.1054 0.0976 0.0507 0.0017 -0.1929 -0.0401 -0.0481 0.0000 0.0000 0.0000 0.0000 0.5522 -0.1554 0.0000 0.0000 0.0000 0.0000 0.4866 -0.1870 0.0991 -0.0678 256. (0.00041) RY ( 5) C 9 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.0456 -0.0135 -0.0056 0.0000 0.0000 0.7269 0.5318 0.3675 0.2269 0.0000 0.0000 0.0000 0.0000 257. (0.00040) RY ( 6) C 9 s( 0.34%)p99.99( 39.20%)d99.99( 60.47%) 0.0000 0.0001 0.0424 -0.0390 0.0065 0.0077 -0.1926 -0.4356 -0.2873 0.0046 -0.1076 -0.2266 -0.1399 0.0000 0.0000 0.0000 0.0000 0.2864 -0.4454 0.0000 0.0000 0.0000 0.0000 -0.2420 0.5151 0.0162 -0.0092 258. (0.00008) RY ( 7) C 9 s( 6.41%)p 3.03( 19.43%)d11.58( 74.17%) 259. (0.00005) RY ( 8) C 9 s( 45.22%)p 0.96( 43.23%)d 0.26( 11.55%) 260. (0.00004) RY ( 9) C 9 s( 5.06%)p15.90( 80.42%)d 2.87( 14.53%) 261. (0.00002) RY (10) C 9 s( 34.40%)p 0.85( 29.28%)d 1.06( 36.32%) 262. (0.00001) RY (11) C 9 s( 1.19%)p 4.18( 4.97%)d79.03( 93.84%) 263. (0.00001) RY (12) C 9 s( 54.20%)p 0.27( 14.68%)d 0.57( 31.12%) 264. (0.00000) RY (13) C 9 s( 19.94%)p 1.91( 38.14%)d 2.10( 41.93%) 265. (0.00000) RY (14) C 9 s( 0.00%)p 1.00( 85.22%)d 0.17( 14.78%) 266. (0.00000) RY (15) C 9 s( 13.43%)p 1.30( 17.52%)d 5.14( 69.04%) 267. (0.00000) RY (16) C 9 s( 28.38%)p 1.61( 45.70%)d 0.91( 25.92%) 268. (0.00000) RY (17) C 9 s( 58.76%)p 0.43( 25.25%)d 0.27( 15.99%) 269. (0.00000) RY (18) C 9 s( 0.56%)p94.60( 52.76%)d83.71( 46.69%) 270. (0.00000) RY (19) C 9 s( 0.00%)p 1.00( 40.76%)d 1.45( 59.24%) 271. (0.00000) RY (20) C 9 s( 0.00%)p 1.00( 29.93%)d 2.34( 70.07%) 272. (0.00000) RY (21) C 9 s( 0.00%)p 1.00( 3.56%)d27.11( 96.44%) 273. (0.00000) RY (22) C 9 s( 0.00%)p 1.00( 57.38%)d 0.74( 42.62%) 274. (0.00619) RY ( 1) C 10 s( 0.12%)p99.99( 85.65%)d99.99( 14.23%) 0.0000 0.0228 0.0193 -0.0144 -0.0079 -0.0296 -0.9214 -0.0001 0.0505 0.0035 0.0467 -0.0378 -0.0205 0.0000 0.0000 0.0000 0.0000 0.0168 -0.0392 0.0000 0.0000 0.0000 0.0000 -0.2220 0.2935 -0.0636 0.0327 275. (0.00142) RY ( 2) C 10 s( 0.15%)p99.99( 97.95%)d12.72( 1.90%) 0.0000 0.0015 -0.0182 0.0323 -0.0107 -0.0023 0.0787 0.0664 0.0253 -0.0434 0.9189 -0.2696 0.2220 0.0000 0.0000 0.0000 0.0000 -0.0084 0.1112 0.0000 0.0000 0.0000 0.0000 -0.0676 0.0444 0.0003 -0.0006 276. (0.00093) RY ( 3) C 10 s( 0.00%)p 1.00( 81.90%)d 0.22( 18.10%) 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 0.0119 0.8089 0.3988 -0.0741 0.0000 0.0000 -0.4031 0.1078 0.0827 0.0068 0.0000 0.0000 0.0000 0.0000 277. (0.00050) RY ( 4) C 10 s( 34.19%)p 0.21( 7.28%)d 1.71( 58.53%) 0.0000 -0.0001 0.5846 0.0031 -0.0124 -0.0011 0.2460 -0.0035 0.0826 0.0008 -0.0689 -0.0112 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0830 -0.0196 0.0000 0.0000 0.0000 0.0000 -0.7085 0.2232 0.1367 -0.0870 278. (0.00045) RY ( 5) C 10 s( 0.00%)p 1.00( 3.28%)d29.50( 96.72%) 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 -0.0096 -0.1223 0.1279 0.0372 0.0000 0.0000 0.0654 0.0433 0.8341 0.5151 0.0000 0.0000 0.0000 0.0000 279. (0.00032) RY ( 6) C 10 s( 1.31%)p18.39( 24.17%)d56.69( 74.51%) 0.0000 0.0014 0.1030 0.0500 -0.0063 -0.0035 -0.0400 -0.1189 0.0512 -0.0038 0.1149 0.2822 0.3612 0.0000 0.0000 0.0000 0.0000 0.3590 -0.7651 0.0000 0.0000 0.0000 0.0000 0.0836 -0.1400 0.0563 -0.0330 280. (0.00010) RY ( 7) C 10 s( 3.24%)p 6.69( 21.66%)d23.21( 75.11%) 281. (0.00006) RY ( 8) C 10 s( 27.51%)p 1.93( 53.05%)d 0.71( 19.44%) 282. (0.00003) RY ( 9) C 10 s( 49.05%)p 0.34( 16.65%)d 0.70( 34.30%) 283. (0.00003) RY (10) C 10 s( 47.16%)p 0.91( 43.12%)d 0.21( 9.72%) 284. (0.00002) RY (11) C 10 s( 0.00%)p 1.00( 24.84%)d 3.03( 75.16%) 285. (0.00001) RY (12) C 10 s( 6.33%)p 7.10( 44.93%)d 7.71( 48.74%) 286. (0.00001) RY (13) C 10 s( 16.65%)p 2.15( 35.80%)d 2.86( 47.55%) 287. (0.00000) RY (14) C 10 s( 5.45%)p13.67( 74.49%)d 3.68( 20.06%) 288. (0.00000) RY (15) C 10 s( 15.24%)p 2.19( 33.30%)d 3.38( 51.47%) 289. (0.00000) RY (16) C 10 s( 45.66%)p 0.30( 13.83%)d 0.89( 40.51%) 290. (0.00000) RY (17) C 10 s( 27.85%)p 1.17( 32.67%)d 1.42( 39.48%) 291. (0.00000) RY (18) C 10 s( 0.00%)p 1.00( 11.11%)d 8.00( 88.89%) 292. (0.00000) RY (19) C 10 s( 0.00%)p 1.00( 3.80%)d25.34( 96.20%) 293. (0.00000) RY (20) C 10 s( 0.00%)p 1.00( 88.67%)d 0.13( 11.33%) 294. (0.00000) RY (21) C 10 s( 20.25%)p 0.77( 15.58%)d 3.17( 64.17%) 295. (0.00000) RY (22) C 10 s( 0.00%)p 1.00( 86.44%)d 0.16( 13.56%) 296. (0.00597) RY ( 1) C 11 s( 0.27%)p99.99( 87.74%)d44.54( 11.99%) 0.0000 0.0203 -0.0065 0.0434 -0.0188 -0.0096 0.5067 -0.0782 0.0203 -0.0240 0.7825 0.0036 0.0344 0.0000 0.0000 0.0000 0.0000 -0.1834 0.2597 0.0000 0.0000 0.0000 0.0000 0.0612 -0.1128 -0.0434 0.0217 297. (0.00188) RY ( 2) C 11 s( 6.63%)p12.88( 85.42%)d 1.20( 7.95%) 0.0000 -0.0011 0.2468 -0.0727 0.0109 -0.0314 -0.7233 0.1208 0.0389 0.0069 0.5536 -0.0478 -0.0722 0.0000 0.0000 0.0000 0.0000 0.1474 0.0213 0.0000 0.0000 0.0000 0.0000 -0.0473 0.1573 0.1590 -0.0713 298. (0.00107) RY ( 3) C 11 s( 0.00%)p 1.00( 77.47%)d 0.29( 22.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 0.7810 0.4049 0.0221 0.0000 0.0000 0.4189 0.0685 0.1496 -0.1511 0.0000 0.0000 0.0000 0.0000 299. (0.00082) RY ( 4) C 11 s( 57.86%)p 0.25( 14.70%)d 0.47( 27.44%) 0.0000 0.0090 0.7557 -0.0853 0.0096 -0.0052 -0.0078 -0.2596 -0.1712 -0.0153 -0.1766 0.0265 0.1345 0.0000 0.0000 0.0000 0.0000 -0.4201 0.1458 0.0000 0.0000 0.0000 0.0000 0.1732 -0.1094 0.1650 -0.0866 300. (0.00044) RY ( 5) C 11 s( 0.00%)p 1.00( 11.29%)d 7.86( 88.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.2935 0.1504 -0.0631 0.0000 0.0000 0.5113 0.3832 -0.6654 -0.1899 0.0000 0.0000 0.0000 0.0000 301. (0.00039) RY ( 6) C 11 s( 8.75%)p 2.51( 21.92%)d 7.93( 69.33%) 0.0000 0.0066 0.2648 -0.1313 -0.0083 0.0013 0.1710 -0.2470 -0.1645 -0.0198 0.1134 0.2707 0.1241 0.0000 0.0000 0.0000 0.0000 0.6921 -0.3795 0.0000 0.0000 0.0000 0.0000 0.1515 -0.2114 -0.0471 0.0223 302. (0.00024) RY ( 7) C 11 s( 3.96%)p 9.23( 36.55%)d15.01( 59.49%) 0.0000 -0.0034 -0.1253 0.1426 0.0597 -0.0009 -0.2177 -0.1557 0.4111 0.0096 0.0005 0.0510 -0.3496 0.0000 0.0000 0.0000 0.0000 -0.1176 -0.0863 0.0000 0.0000 0.0000 0.0000 0.4500 -0.6091 -0.0044 0.0020 303. (0.00013) RY ( 8) C 11 s( 4.19%)p12.66( 53.01%)d10.23( 42.81%) 0.0000 -0.0197 0.1789 0.0550 -0.0802 0.0184 0.0112 0.5004 0.3070 -0.0039 0.0198 0.2257 0.3655 0.0000 0.0000 0.0000 0.0000 -0.1218 -0.1799 0.0000 0.0000 0.0000 0.0000 0.4176 0.2132 -0.3897 0.0957 304. (0.00008) RY ( 9) C 11 s( 0.00%)p 1.00( 42.54%)d 1.35( 57.46%) 305. (0.00008) RY (10) C 11 s( 8.22%)p 7.68( 63.09%)d 3.49( 28.69%) 306. (0.00003) RY (11) C 11 s( 1.27%)p40.51( 51.61%)d36.98( 47.12%) 307. (0.00002) RY (12) C 11 s( 22.58%)p 0.31( 6.92%)d 3.12( 70.50%) 308. (0.00001) RY (13) C 11 s( 58.39%)p 0.39( 22.78%)d 0.32( 18.83%) 309. (0.00001) RY (14) C 11 s( 30.42%)p 1.47( 44.77%)d 0.82( 24.81%) 310. (0.00001) RY (15) C 11 s( 48.66%)p 0.52( 25.38%)d 0.53( 25.96%) 311. (0.00000) RY (16) C 11 s( 6.94%)p 4.98( 34.56%)d 8.43( 58.50%) 312. (0.00000) RY (17) C 11 s( 0.00%)p 1.00( 25.18%)d 2.97( 74.82%) 313. (0.00000) RY (18) C 11 s( 41.33%)p 0.52( 21.39%)d 0.90( 37.28%) 314. (0.00000) RY (19) C 11 s( 0.00%)p 1.00( 43.75%)d 1.29( 56.25%) 315. (0.00000) RY (20) C 11 s( 0.00%)p 1.00( 5.67%)d16.62( 94.33%) 316. (0.00000) RY (21) C 11 s( 0.00%)p 1.00( 94.15%)d 0.06( 5.85%) 317. (0.00000) RY (22) C 11 s( 0.67%)p45.55( 30.30%)d99.99( 69.03%) 318. (0.00084) RY ( 1) H 12 s( 96.00%)p 0.04( 4.00%) 0.0055 0.9794 -0.0257 0.1037 0.1711 0.0000 319. (0.00023) RY ( 2) H 12 s( 56.85%)p 0.76( 43.15%) -0.0157 0.1483 0.7391 -0.4846 -0.4435 0.0000 320. (0.00016) RY ( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 321. (0.00008) RY ( 4) H 12 s( 0.62%)p99.99( 99.38%) 322. (0.00004) RY ( 5) H 12 s( 46.61%)p 1.15( 53.39%) 323. (0.00096) RY ( 1) H 13 s( 90.53%)p 0.10( 9.47%) 0.0085 0.9511 -0.0240 0.3042 -0.0471 0.0000 324. (0.00016) RY ( 2) H 13 s( 60.51%)p 0.65( 39.49%) -0.0159 0.2156 0.7472 -0.6250 -0.0661 0.0000 325. (0.00014) RY ( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 326. (0.00007) RY ( 4) H 13 s( 0.74%)p99.99( 99.26%) 327. (0.00002) RY ( 5) H 13 s( 48.30%)p 1.07( 51.70%) 328. (0.00076) RY ( 1) H 14 s( 87.71%)p 0.14( 12.29%) 0.0090 0.9360 -0.0314 0.1593 -0.3122 0.0000 329. (0.00014) RY ( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 330. (0.00013) RY ( 3) H 14 s( 59.22%)p 0.69( 40.78%) -0.0158 0.2627 0.7232 -0.2417 0.5911 0.0000 331. (0.00007) RY ( 4) H 14 s( 0.27%)p99.99( 99.73%) 332. (0.00002) RY ( 5) H 14 s( 52.87%)p 0.89( 47.13%) 333. (0.00084) RY ( 1) H 15 s( 91.41%)p 0.09( 8.59%) 0.0077 0.9557 -0.0259 -0.1625 -0.2440 0.0000 334. (0.00016) RY ( 2) H 15 s( 58.90%)p 0.70( 41.10%) -0.0157 0.2161 0.7363 0.3954 0.5046 0.0000 335. (0.00014) RY ( 3) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 336. (0.00007) RY ( 4) H 15 s( 0.36%)p99.99( 99.64%) 337. (0.00003) RY ( 5) H 15 s( 49.40%)p 1.02( 50.60%) 338. (0.00074) RY ( 1) H 16 s( 90.83%)p 0.10( 9.17%) 0.0088 0.9519 -0.0465 -0.3028 -0.0036 0.0000 339. (0.00022) RY ( 2) H 16 s( 70.92%)p 0.41( 29.08%) -0.0141 0.2107 0.8153 0.5374 -0.0443 0.0000 340. (0.00014) RY ( 3) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 341. (0.00006) RY ( 4) H 16 s( 3.46%)p27.90( 96.54%) 342. (0.00003) RY ( 5) H 16 s( 34.87%)p 1.87( 65.13%) 343. (0.00119) RY ( 1) H 17 s( 97.65%)p 0.02( 2.35%) 0.0068 0.9881 -0.0074 -0.1488 0.0370 0.0000 344. (0.00020) RY ( 2) H 17 s( 69.13%)p 0.45( 30.87%) -0.0143 0.0755 0.8279 0.5125 0.2144 0.0000 345. (0.00012) RY ( 3) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 346. (0.00009) RY ( 4) H 17 s( 1.21%)p81.77( 98.79%) 347. (0.00004) RY ( 5) H 17 s( 32.11%)p 2.11( 67.89%) 348. (0.00120) RY ( 1) H 18 s( 97.29%)p 0.03( 2.71%) 0.0060 0.9863 -0.0110 0.1425 0.0822 0.0000 349. (0.00022) RY ( 2) H 18 s( 58.77%)p 0.70( 41.23%) -0.0173 0.0984 0.7601 -0.6412 0.0342 0.0000 350. (0.00015) RY ( 3) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 351. (0.00006) RY ( 4) H 18 s( 0.86%)p99.99( 99.14%) 352. (0.00003) RY ( 5) H 18 s( 43.16%)p 1.32( 56.84%) 353. (0.00160) RY ( 1) O 19 s( 1.16%)p82.85( 95.70%)d 2.72( 3.14%) 0.0000 -0.0022 0.1069 -0.0056 -0.0092 -0.0046 -0.1194 0.1956 -0.0136 -0.0197 0.9507 -0.0098 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0581 -0.1534 0.0000 0.0000 0.0000 0.0000 0.0364 -0.0310 -0.0428 0.0193 354. (0.00131) RY ( 2) O 19 s( 0.00%)p 1.00( 98.42%)d 0.02( 1.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 0.9902 -0.0593 0.0022 0.0000 0.0000 -0.0419 -0.1076 0.0492 -0.0036 0.0000 0.0000 0.0000 0.0000 355. (0.00028) RY ( 3) O 19 s( 7.14%)p10.00( 71.39%)d 3.01( 21.47%) 0.0000 -0.0030 0.1346 0.2307 0.0055 0.0045 -0.6866 0.3578 -0.0376 -0.0203 -0.1985 -0.2539 0.0937 0.0000 0.0000 0.0000 0.0000 0.4157 -0.0536 0.0000 0.0000 0.0000 0.0000 -0.1646 0.0163 0.1020 -0.0356 356. (0.00015) RY ( 4) O 19 s( 28.19%)p 0.79( 22.18%)d 1.76( 49.63%) 0.0000 0.0029 0.4987 -0.1809 -0.0225 0.0028 0.3770 -0.2377 -0.0660 -0.0352 -0.0458 -0.1228 0.0192 0.0000 0.0000 0.0000 0.0000 0.6421 -0.2645 0.0000 0.0000 0.0000 0.0000 0.0941 0.0063 0.0714 -0.0093 357. (0.00011) RY ( 5) O 19 s( 57.68%)p 0.43( 24.72%)d 0.31( 17.61%) 0.0000 0.0033 0.7474 -0.1229 0.0558 0.0130 0.0149 0.3715 -0.0365 0.0211 -0.1040 0.3100 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.3668 0.1496 0.0000 0.0000 0.0000 0.0000 -0.0984 -0.0584 0.0770 0.0109 358. (0.00009) RY ( 6) O 19 s( 0.00%)p 1.00( 2.07%)d47.28( 97.93%) 359. (0.00006) RY ( 7) O 19 s( 0.05%)p99.99( 86.04%)d99.99( 13.91%) 360. (0.00005) RY ( 8) O 19 s( 8.63%)p 4.72( 40.69%)d 5.87( 50.68%) 361. (0.00003) RY ( 9) O 19 s( 37.08%)p 0.62( 22.81%)d 1.08( 40.11%) 362. (0.00002) RY (10) O 19 s( 0.00%)p 1.00( 94.33%)d 0.06( 5.67%) 363. (0.00001) RY (11) O 19 s( 10.38%)p 1.69( 17.53%)d 6.94( 72.09%) 364. (0.00000) RY (12) O 19 s( 33.37%)p 1.60( 53.24%)d 0.40( 13.39%) 365. (0.00000) RY (13) O 19 s( 21.87%)p 2.20( 48.07%)d 1.38( 30.07%) 366. (0.00000) RY (14) O 19 s( 0.00%)p 1.00( 82.40%)d 0.21( 17.60%) 367. (0.00000) RY (15) O 19 s( 30.34%)p 0.13( 4.03%)d 2.16( 65.63%) 368. (0.00000) RY (16) O 19 s( 11.48%)p 3.10( 35.61%)d 4.61( 52.91%) 369. (0.00000) RY (17) O 19 s( 0.00%)p 1.00( 2.55%)d38.23( 97.45%) 370. (0.00000) RY (18) O 19 s( 0.00%)p 1.00( 18.11%)d 4.52( 81.89%) 371. (0.00000) RY (19) O 19 s( 16.01%)p 2.06( 32.95%)d 3.19( 51.03%) 372. (0.00000) RY (20) O 19 s( 0.00%)p 1.00( 2.46%)d39.57( 97.54%) 373. (0.00000) RY (21) O 19 s( 13.46%)p 0.25( 3.30%)d 6.19( 83.24%) 374. (0.00000) RY (22) O 19 s( 23.23%)p 1.83( 42.54%)d 1.47( 34.23%) 375. (0.00193) RY ( 1) C 20 s( 6.90%)p12.89( 88.87%)d 0.61( 4.23%) 0.0000 -0.0021 0.2578 0.0287 0.0408 -0.0129 -0.4875 0.0258 0.0410 -0.0050 -0.8051 0.0042 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0808 -0.0868 0.0000 0.0000 0.0000 0.0000 0.0060 -0.1603 0.0005 0.0502 376. (0.00080) RY ( 2) C 20 s( 0.00%)p 1.00( 82.71%)d 0.21( 17.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 0.8979 0.0802 -0.1185 0.0000 0.0000 -0.3182 0.1986 -0.1603 0.0804 0.0000 0.0000 0.0000 0.0000 377. (0.00024) RY ( 3) C 20 s( 31.26%)p 1.86( 57.99%)d 0.34( 10.75%) 0.0000 0.0056 -0.2499 0.5001 0.0053 0.0142 -0.4982 -0.1644 -0.3310 0.0079 0.2523 -0.2674 0.2442 0.0000 0.0000 0.0000 0.0000 0.1642 -0.1165 0.0000 0.0000 0.0000 0.0000 -0.2185 -0.0537 -0.1151 0.0556 378. (0.00010) RY ( 4) C 20 s( 49.42%)p 0.19( 9.47%)d 0.83( 41.11%) 0.0000 -0.0029 0.4189 0.5638 -0.0290 -0.0031 0.1066 -0.1224 0.1150 0.0162 0.0241 0.1032 0.2089 0.0000 0.0000 0.0000 0.0000 -0.6092 0.1530 0.0000 0.0000 0.0000 0.0000 0.0781 -0.0557 0.0612 0.0607 379. (0.00007) RY ( 5) C 20 s( 14.93%)p 3.37( 50.24%)d 2.33( 34.83%) 380. (0.00005) RY ( 6) C 20 s( 0.00%)p 1.00( 5.40%)d17.51( 94.60%) 381. (0.00002) RY ( 7) C 20 s( 7.24%)p 2.00( 14.46%)d10.82( 78.31%) 382. (0.00001) RY ( 8) C 20 s( 29.79%)p 1.22( 36.34%)d 1.14( 33.87%) 383. (0.00001) RY ( 9) C 20 s( 0.00%)p 1.00( 9.07%)d10.03( 90.93%) 384. (0.00000) RY (10) C 20 s( 51.93%)p 0.73( 37.71%)d 0.20( 10.36%) 385. (0.00000) RY (11) C 20 s( 0.00%)p 1.00( 17.23%)d 4.80( 82.77%) 386. (0.00000) RY (12) C 20 s( 26.44%)p 0.14( 3.73%)d 2.64( 69.83%) 387. (0.00000) RY (13) C 20 s( 0.84%)p69.93( 58.93%)d47.74( 40.23%) 388. (0.00000) RY (14) C 20 s( 13.32%)p 4.41( 58.69%)d 2.10( 27.98%) 389. (0.00000) RY (15) C 20 s( 0.00%)p 1.00( 90.00%)d 0.11( 10.00%) 390. (0.00000) RY (16) C 20 s( 0.00%)p 1.00( 69.26%)d 0.44( 30.74%) 391. (0.00000) RY (17) C 20 s( 0.80%)p 5.75( 4.62%)d99.99( 94.57%) 392. (0.00000) RY (18) C 20 s( 8.05%)p 9.20( 74.13%)d 2.21( 17.82%) 393. (0.00000) RY (19) C 20 s( 0.00%)p 1.00( 26.47%)d 2.78( 73.53%) 394. (0.00000) RY (20) C 20 s( 27.13%)p 2.26( 61.35%)d 0.42( 11.52%) 395. (0.00000) RY (21) C 20 s( 31.82%)p 1.22( 38.91%)d 0.92( 29.28%) 396. (0.00000) RY (22) C 20 s( 0.10%)p49.83( 4.92%)d99.99( 94.98%) 397. (0.00061) RY ( 1) H 21 s( 95.28%)p 0.05( 4.72%) 0.0044 0.9761 -0.0015 -0.0118 0.2168 0.0000 398. (0.00009) RY ( 2) H 21 s( 33.44%)p 1.99( 66.56%) 399. (0.00004) RY ( 3) H 21 s( 0.00%)p 1.00(100.00%) 400. (0.00004) RY ( 4) H 21 s( 54.46%)p 0.84( 45.54%) 401. (0.00001) RY ( 5) H 21 s( 16.87%)p 4.93( 83.13%) 402. (0.00112) RY ( 1) H 22 s( 98.84%)p 0.01( 1.16%) 0.0034 0.9942 -0.0022 0.0884 0.0461 0.0408 403. (0.00010) RY ( 2) H 22 s( 67.33%)p 0.49( 32.67%) -0.0093 0.0390 0.8196 -0.0505 -0.2533 -0.5099 404. (0.00007) RY ( 3) H 22 s( 1.31%)p75.24( 98.69%) 405. (0.00003) RY ( 4) H 22 s( 0.79%)p99.99( 99.21%) 406. (0.00001) RY ( 5) H 22 s( 31.77%)p 2.15( 68.23%) 407. (0.00112) RY ( 1) H 23 s( 98.84%)p 0.01( 1.16%) 0.0034 0.9942 -0.0022 0.0884 0.0461 -0.0408 408. (0.00010) RY ( 2) H 23 s( 67.33%)p 0.49( 32.67%) -0.0093 0.0390 0.8196 -0.0505 -0.2533 0.5099 409. (0.00007) RY ( 3) H 23 s( 1.31%)p75.24( 98.69%) 410. (0.00003) RY ( 4) H 23 s( 0.79%)p99.99( 99.21%) 411. (0.00001) RY ( 5) H 23 s( 31.77%)p 2.15( 68.23%) 412. (0.00136) RY ( 1) H 24 s( 98.31%)p 0.02( 1.69%) 0.0042 0.9915 0.0058 -0.0919 -0.0830 0.0400 413. (0.00016) RY ( 2) H 24 s( 36.04%)p 1.77( 63.96%) 0.0012 -0.0993 0.5920 -0.3090 -0.7138 0.1860 414. (0.00007) RY ( 3) H 24 s( 14.38%)p 5.96( 85.62%) 415. (0.00003) RY ( 4) H 24 s( 30.76%)p 2.25( 69.24%) 416. (0.00002) RY ( 5) H 24 s( 20.61%)p 3.85( 79.39%) 417. (0.00136) RY ( 1) H 25 s( 98.31%)p 0.02( 1.69%) 0.0042 0.9915 0.0058 -0.0919 -0.0830 -0.0400 418. (0.00016) RY ( 2) H 25 s( 36.04%)p 1.77( 63.96%) 0.0012 -0.0993 0.5920 -0.3090 -0.7138 -0.1860 419. (0.00007) RY ( 3) H 25 s( 14.38%)p 5.96( 85.62%) 420. (0.00003) RY ( 4) H 25 s( 30.76%)p 2.25( 69.24%) 421. (0.00002) RY ( 5) H 25 s( 20.61%)p 3.85( 79.39%) 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 =============================================================================== 14. LP ( 1) O 2 -- -- 90.0 358.5 -- -- -- -- 15. LP ( 2) O 2 -- -- 179.4 191.2 -- -- -- -- 16. LP ( 1) O 19 -- -- 90.0 178.6 -- -- -- -- 17. LP ( 2) O 19 -- -- 90.0 269.5 -- -- -- -- 18. BD ( 1) C 1- O 2 90.0 299.6 -- -- -- 90.0 120.9 1.3 20. BD ( 1) C 1- H 24 143.8 176.9 144.8 179.1 1.6 -- -- -- 21. BD ( 1) C 1- H 25 36.2 176.9 35.2 179.1 1.6 -- -- -- 22. BD ( 1) O 2- C 3 90.0 235.6 90.0 234.1 1.5 90.0 59.3 3.7 25. BD ( 2) C 3- O 19 90.0 178.9 176.9 179.7 86.9 178.8 359.4 88.8 27. BD ( 2) C 4- C 5 90.0 245.4 1.3 235.6 88.8 1.6 64.5 88.4 29. BD ( 1) C 5- C 6 90.0 297.7 90.0 299.5 1.8 -- -- -- 31. BD ( 1) C 6- C 7 90.0 236.3 90.0 235.0 1.3 -- -- -- 32. BD ( 2) C 6- C 7 90.0 236.3 179.0 247.9 89.0 178.9 34.3 89.0 33. BD ( 1) C 6- C 11 90.0 354.5 90.0 356.0 1.5 90.0 173.3 1.2 34. BD ( 1) C 7- C 8 90.0 295.2 90.0 293.0 2.2 90.0 117.5 2.3 36. BD ( 1) C 8- C 9 90.0 355.2 90.0 352.8 2.4 90.0 177.6 2.4 37. BD ( 2) C 8- C 9 90.0 355.2 1.2 19.2 88.9 1.2 153.9 88.9 39. BD ( 1) C 9- C 10 90.0 55.6 90.0 53.2 2.4 90.0 238.0 2.5 41. BD ( 1) C 10- C 11 90.0 115.2 90.0 112.9 2.3 90.0 297.4 2.1 42. BD ( 2) C 10- C 11 90.0 115.2 178.8 135.8 88.9 1.2 276.8 88.9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 14. LP ( 1) O 2 49. BD*( 1) C 1- C 20 1.05 0.89 0.027 14. LP ( 1) O 2 50. BD*( 1) C 1- H 24 0.54 0.90 0.020 14. LP ( 1) O 2 51. BD*( 1) C 1- H 25 0.54 0.90 0.020 14. LP ( 1) O 2 53. BD*( 1) C 3- C 4 0.69 0.94 0.023 14. LP ( 1) O 2 54. BD*( 1) C 3- O 19 7.13 1.13 0.080 14. LP ( 1) O 2 75. BD*( 1) C 20- H 21 0.66 0.90 0.022 14. LP ( 1) O 2 78. RY ( 1) C 1 1.05 1.61 0.037 14. LP ( 1) O 2 79. RY ( 2) C 1 0.55 1.94 0.029 14. LP ( 1) O 2 122. RY ( 1) C 3 2.26 1.64 0.054 14. LP ( 1) O 2 123. RY ( 2) C 3 0.55 1.95 0.029 15. LP ( 2) O 2 50. BD*( 1) C 1- H 24 5.02 0.72 0.054 15. LP ( 2) O 2 51. BD*( 1) C 1- H 25 5.02 0.72 0.054 15. LP ( 2) O 2 55. BD*( 2) C 3- O 19 48.03 0.34 0.113 15. LP ( 2) O 2 83. RY ( 6) C 1 0.61 2.15 0.032 15. LP ( 2) O 2 125. RY ( 4) C 3 1.21 2.52 0.049 16. LP ( 1) O 19 52. BD*( 1) O 2- C 3 0.88 0.91 0.025 16. LP ( 1) O 19 53. BD*( 1) C 3- C 4 1.99 0.98 0.039 16. LP ( 1) O 19 122. RY ( 1) C 3 11.75 1.69 0.126 16. LP ( 1) O 19 123. RY ( 2) C 3 0.90 2.00 0.038 16. LP ( 1) O 19 136. RY (15) C 3 0.92 6.20 0.068 16. LP ( 1) O 19 139. RY (18) C 3 0.60 2.66 0.036 17. LP ( 2) O 19 49. BD*( 1) C 1- C 20 0.81 0.65 0.020 17. LP ( 2) O 19 52. BD*( 1) O 2- C 3 35.97 0.62 0.133 17. LP ( 2) O 19 53. BD*( 1) C 3- C 4 18.92 0.69 0.102 17. LP ( 2) O 19 123. RY ( 2) C 3 0.73 1.70 0.031 17. LP ( 2) O 19 124. RY ( 3) C 3 1.93 2.86 0.066 18. BD ( 1) C 1- O 2 53. BD*( 1) C 3- C 4 2.08 1.15 0.044 18. BD ( 1) C 1- O 2 75. BD*( 1) C 20- H 21 1.04 1.12 0.030 18. BD ( 1) C 1- O 2 122. RY ( 1) C 3 0.62 1.86 0.030 18. BD ( 1) C 1- O 2 128. RY ( 7) C 3 0.54 3.92 0.041 18. BD ( 1) C 1- O 2 375. RY ( 1) C 20 0.58 1.58 0.027 19. BD ( 1) C 1- C 20 52. BD*( 1) O 2- C 3 1.96 0.91 0.038 19. BD ( 1) C 1- C 20 100. RY ( 1) O 2 2.36 1.41 0.052 19. BD ( 1) C 1- C 20 102. RY ( 3) O 2 0.55 2.02 0.030 20. BD ( 1) C 1- H 24 76. BD*( 1) C 20- H 22 2.61 0.88 0.043 20. BD ( 1) C 1- H 24 101. RY ( 2) O 2 0.57 1.08 0.022 21. BD ( 1) C 1- H 25 77. BD*( 1) C 20- H 23 2.61 0.88 0.043 21. BD ( 1) C 1- H 25 101. RY ( 2) O 2 0.57 1.08 0.022 22. BD ( 1) O 2- C 3 49. BD*( 1) C 1- C 20 0.86 1.19 0.029 22. BD ( 1) O 2- C 3 56. BD*( 1) C 4- C 5 1.02 1.44 0.034 22. BD ( 1) O 2- C 3 79. RY ( 2) C 1 0.52 2.24 0.031 22. BD ( 1) O 2- C 3 144. RY ( 1) C 4 0.82 2.04 0.037 22. BD ( 1) O 2- C 3 145. RY ( 2) C 4 0.59 1.70 0.028 23. BD ( 1) C 3- C 4 48. BD*( 1) C 1- O 2 3.40 0.85 0.048 23. BD ( 1) C 3- C 4 54. BD*( 1) C 3- O 19 0.92 1.21 0.030 23. BD ( 1) C 3- C 4 56. BD*( 1) C 4- C 5 1.71 1.22 0.041 23. BD ( 1) C 3- C 4 59. BD*( 1) C 5- C 6 3.48 1.07 0.054 23. BD ( 1) C 3- C 4 102. RY ( 3) O 2 2.15 2.06 0.059 23. BD ( 1) C 3- C 4 165. RY ( 1) C 5 1.91 1.74 0.051 23. BD ( 1) C 3- C 4 353. RY ( 1) O 19 0.95 1.52 0.034 24. BD ( 1) C 3- O 19 53. BD*( 1) C 3- C 4 1.57 1.34 0.041 24. BD ( 1) C 3- O 19 58. BD*( 1) C 4- H 18 0.54 1.34 0.024 24. BD ( 1) C 3- O 19 78. RY ( 1) C 1 0.54 2.02 0.029 24. BD ( 1) C 3- O 19 144. RY ( 1) C 4 0.97 2.14 0.041 25. BD ( 2) C 3- O 19 55. BD*( 2) C 3- O 19 1.00 0.39 0.018 25. BD ( 2) C 3- O 19 57. BD*( 2) C 4- C 5 3.42 0.41 0.034 25. BD ( 2) C 3- O 19 146. RY ( 3) C 4 0.63 0.82 0.020 26. BD ( 1) C 4- C 5 52. BD*( 1) O 2- C 3 1.41 0.99 0.033 26. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 1.79 1.06 0.039 26. BD ( 1) C 4- C 5 58. BD*( 1) C 4- H 18 1.77 1.06 0.039 26. BD ( 1) C 4- C 5 59. BD*( 1) C 5- C 6 2.46 1.11 0.047 26. BD ( 1) C 4- C 5 60. BD*( 1) C 5- H 17 1.14 1.06 0.031 26. BD ( 1) C 4- C 5 61. BD*( 1) C 6- C 7 1.76 1.18 0.041 26. BD ( 1) C 4- C 5 122. RY ( 1) C 3 1.74 1.77 0.050 26. BD ( 1) C 4- C 5 127. RY ( 6) C 3 0.92 3.93 0.054 26. BD ( 1) C 4- C 5 128. RY ( 7) C 3 0.84 3.82 0.050 26. BD ( 1) C 4- C 5 147. RY ( 4) C 4 0.69 3.67 0.045 26. BD ( 1) C 4- C 5 162. RY (19) C 4 0.70 17.97 0.100 26. BD ( 1) C 4- C 5 168. RY ( 4) C 5 0.73 2.39 0.037 26. BD ( 1) C 4- C 5 187. RY ( 1) C 6 1.91 1.90 0.054 26. BD ( 1) C 4- C 5 188. RY ( 2) C 6 2.06 2.07 0.058 26. BD ( 1) C 4- C 5 348. RY ( 1) H 18 0.61 1.54 0.027 27. BD ( 2) C 4- C 5 55. BD*( 2) C 3- O 19 22.19 0.29 0.072 27. BD ( 2) C 4- C 5 62. BD*( 2) C 6- C 7 12.77 0.30 0.056 27. BD ( 2) C 4- C 5 126. RY ( 5) C 3 0.71 1.82 0.032 27. BD ( 2) C 4- C 5 189. RY ( 3) C 6 0.92 1.04 0.028 28. BD ( 1) C 4- H 18 52. BD*( 1) O 2- C 3 0.87 0.85 0.024 28. BD ( 1) C 4- H 18 54. BD*( 1) C 3- O 19 3.76 1.11 0.058 28. BD ( 1) C 4- H 18 56. BD*( 1) C 4- C 5 1.04 1.12 0.030 28. BD ( 1) C 4- H 18 60. BD*( 1) C 5- H 17 4.06 0.92 0.055 28. BD ( 1) C 4- H 18 123. RY ( 2) C 3 0.55 1.94 0.029 28. BD ( 1) C 4- H 18 129. RY ( 8) C 3 0.52 4.94 0.045 28. BD ( 1) C 4- H 18 147. RY ( 4) C 4 0.59 3.54 0.041 28. BD ( 1) C 4- H 18 165. RY ( 1) C 5 0.85 1.64 0.033 28. BD ( 1) C 4- H 18 166. RY ( 2) C 5 0.58 1.41 0.026 28. BD ( 1) C 4- H 18 169. RY ( 5) C 5 1.04 4.08 0.058 29. BD ( 1) C 5- C 6 53. BD*( 1) C 3- C 4 1.86 1.00 0.039 29. BD ( 1) C 5- C 6 56. BD*( 1) C 4- C 5 2.45 1.21 0.049 29. BD ( 1) C 5- C 6 61. BD*( 1) C 6- C 7 2.09 1.12 0.043 29. BD ( 1) C 5- C 6 63. BD*( 1) C 6- C 11 2.13 1.12 0.044 29. BD ( 1) C 5- C 6 64. BD*( 1) C 7- C 8 1.91 1.14 0.042 29. BD ( 1) C 5- C 6 71. BD*( 1) C 10- C 11 1.63 1.15 0.039 29. BD ( 1) C 5- C 6 144. RY ( 1) C 4 1.53 1.80 0.047 29. BD ( 1) C 5- C 6 147. RY ( 4) C 4 0.58 3.62 0.041 29. BD ( 1) C 5- C 6 208. RY ( 1) C 7 1.58 1.98 0.050 29. BD ( 1) C 5- C 6 209. RY ( 2) C 7 1.12 1.56 0.037 29. BD ( 1) C 5- C 6 296. RY ( 1) C 11 1.01 1.91 0.039 30. BD ( 1) C 5- H 17 53. BD*( 1) C 3- C 4 1.25 0.91 0.030 30. BD ( 1) C 5- H 17 56. BD*( 1) C 4- C 5 0.69 1.11 0.025 30. BD ( 1) C 5- H 17 58. BD*( 1) C 4- H 18 5.13 0.91 0.061 30. BD ( 1) C 5- H 17 63. BD*( 1) C 6- C 11 4.06 1.03 0.058 30. BD ( 1) C 5- H 17 144. RY ( 1) C 4 0.62 1.71 0.029 30. BD ( 1) C 5- H 17 187. RY ( 1) C 6 0.87 1.75 0.035 31. BD ( 1) C 6- C 7 56. BD*( 1) C 4- C 5 1.69 1.22 0.041 31. BD ( 1) C 6- C 7 59. BD*( 1) C 5- C 6 2.11 1.07 0.042 31. BD ( 1) C 6- C 7 63. BD*( 1) C 6- C 11 2.88 1.14 0.051 31. BD ( 1) C 6- C 7 64. BD*( 1) C 7- C 8 2.24 1.16 0.045 31. BD ( 1) C 6- C 7 65. BD*( 1) C 7- H 16 0.91 1.01 0.027 31. BD ( 1) C 6- C 7 68. BD*( 1) C 8- H 15 2.02 1.01 0.040 31. BD ( 1) C 6- C 7 74. BD*( 1) C 11- H 12 2.35 1.01 0.044 31. BD ( 1) C 6- C 7 165. RY ( 1) C 5 1.16 1.74 0.040 31. BD ( 1) C 6- C 7 166. RY ( 2) C 5 1.92 1.51 0.048 31. BD ( 1) C 6- C 7 218. RY (11) C 7 0.67 6.09 0.057 31. BD ( 1) C 6- C 7 219. RY (12) C 7 0.65 3.64 0.043 31. BD ( 1) C 6- C 7 220. RY (13) C 7 0.62 4.21 0.046 31. BD ( 1) C 6- C 7 223. RY (16) C 7 0.71 8.75 0.070 31. BD ( 1) C 6- C 7 230. RY ( 1) C 8 1.86 1.95 0.054 31. BD ( 1) C 6- C 7 231. RY ( 2) C 8 1.34 2.09 0.047 31. BD ( 1) C 6- C 7 296. RY ( 1) C 11 1.92 1.93 0.054 31. BD ( 1) C 6- C 7 301. RY ( 6) C 11 0.75 3.30 0.044 31. BD ( 1) C 6- C 7 338. RY ( 1) H 16 0.69 1.58 0.030 32. BD ( 2) C 6- C 7 57. BD*( 2) C 4- C 5 19.44 0.29 0.067 32. BD ( 2) C 6- C 7 67. BD*( 2) C 8- C 9 20.32 0.28 0.067 32. BD ( 2) C 6- C 7 72. BD*( 2) C 10- C 11 20.04 0.28 0.067 32. BD ( 2) C 6- C 7 167. RY ( 3) C 5 1.25 1.34 0.037 32. BD ( 2) C 6- C 7 232. RY ( 3) C 8 1.26 0.65 0.026 32. BD ( 2) C 6- C 7 246. RY (17) C 8 0.51 0.78 0.018 32. BD ( 2) C 6- C 7 298. RY ( 3) C 11 2.04 0.79 0.036 33. BD ( 1) C 6- C 11 59. BD*( 1) C 5- C 6 2.31 1.07 0.044 33. BD ( 1) C 6- C 11 60. BD*( 1) C 5- H 17 1.29 1.02 0.032 33. BD ( 1) C 6- C 11 61. BD*( 1) C 6- C 7 2.93 1.14 0.052 33. BD ( 1) C 6- C 11 65. BD*( 1) C 7- H 16 2.18 1.02 0.042 33. BD ( 1) C 6- C 11 71. BD*( 1) C 10- C 11 2.36 1.17 0.047 33. BD ( 1) C 6- C 11 73. BD*( 1) C 10- H 13 2.04 1.01 0.041 33. BD ( 1) C 6- C 11 74. BD*( 1) C 11- H 12 0.93 1.02 0.027 33. BD ( 1) C 6- C 11 165. RY ( 1) C 5 1.85 1.74 0.051 33. BD ( 1) C 6- C 11 168. RY ( 4) C 5 0.59 2.36 0.033 33. BD ( 1) C 6- C 11 208. RY ( 1) C 7 1.67 2.00 0.052 33. BD ( 1) C 6- C 11 274. RY ( 1) C 10 1.98 1.94 0.055 33. BD ( 1) C 6- C 11 275. RY ( 2) C 10 1.11 2.03 0.042 33. BD ( 1) C 6- C 11 308. RY (13) C 11 0.80 11.12 0.084 34. BD ( 1) C 7- C 8 59. BD*( 1) C 5- C 6 2.97 1.08 0.050 34. BD ( 1) C 7- C 8 61. BD*( 1) C 6- C 7 2.35 1.15 0.046 34. BD ( 1) C 7- C 8 65. BD*( 1) C 7- H 16 0.84 1.02 0.026 34. BD ( 1) C 7- C 8 66. BD*( 1) C 8- C 9 2.08 1.17 0.044 34. BD ( 1) C 7- C 8 68. BD*( 1) C 8- H 15 0.87 1.02 0.027 34. BD ( 1) C 7- C 8 70. BD*( 1) C 9- H 14 2.21 1.02 0.042 34. BD ( 1) C 7- C 8 187. RY ( 1) C 6 1.23 1.87 0.043 34. BD ( 1) C 7- C 8 188. RY ( 2) C 6 2.19 2.04 0.060 34. BD ( 1) C 7- C 8 252. RY ( 1) C 9 1.78 1.97 0.053 34. BD ( 1) C 7- C 8 253. RY ( 2) C 9 0.84 1.91 0.036 35. BD ( 1) C 7- H 16 63. BD*( 1) C 6- C 11 3.83 1.04 0.056 35. BD ( 1) C 7- H 16 66. BD*( 1) C 8- C 9 3.27 1.05 0.052 35. BD ( 1) C 7- H 16 68. BD*( 1) C 8- H 15 0.74 0.91 0.023 35. BD ( 1) C 7- H 16 187. RY ( 1) C 6 0.82 1.75 0.034 35. BD ( 1) C 7- H 16 230. RY ( 1) C 8 1.01 1.85 0.039 36. BD ( 1) C 8- C 9 64. BD*( 1) C 7- C 8 2.08 1.17 0.044 36. BD ( 1) C 8- C 9 65. BD*( 1) C 7- H 16 2.26 1.02 0.043 36. BD ( 1) C 8- C 9 68. BD*( 1) C 8- H 15 0.87 1.02 0.027 36. BD ( 1) C 8- C 9 69. BD*( 1) C 9- C 10 1.95 1.16 0.042 36. BD ( 1) C 8- C 9 70. BD*( 1) C 9- H 14 0.84 1.02 0.026 36. BD ( 1) C 8- C 9 73. BD*( 1) C 10- H 13 2.20 1.02 0.042 36. BD ( 1) C 8- C 9 208. RY ( 1) C 7 1.63 2.01 0.051 36. BD ( 1) C 8- C 9 209. RY ( 2) C 7 0.95 1.59 0.035 36. BD ( 1) C 8- C 9 274. RY ( 1) C 10 1.88 1.95 0.054 36. BD ( 1) C 8- C 9 275. RY ( 2) C 10 0.81 2.04 0.036 37. BD ( 2) C 8- C 9 62. BD*( 2) C 6- C 7 21.13 0.28 0.069 37. BD ( 2) C 8- C 9 72. BD*( 2) C 10- C 11 19.56 0.28 0.067 37. BD ( 2) C 8- C 9 210. RY ( 3) C 7 0.59 0.76 0.019 37. BD ( 2) C 8- C 9 212. RY ( 5) C 7 0.78 2.31 0.038 37. BD ( 2) C 8- C 9 276. RY ( 3) C 10 1.21 0.65 0.025 38. BD ( 1) C 8- H 15 61. BD*( 1) C 6- C 7 3.34 1.04 0.053 38. BD ( 1) C 8- H 15 65. BD*( 1) C 7- H 16 0.70 0.91 0.023 38. BD ( 1) C 8- H 15 69. BD*( 1) C 9- C 10 3.20 1.05 0.052 38. BD ( 1) C 8- H 15 70. BD*( 1) C 9- H 14 0.71 0.91 0.023 38. BD ( 1) C 8- H 15 208. RY ( 1) C 7 0.99 1.90 0.039 38. BD ( 1) C 8- H 15 252. RY ( 1) C 9 1.16 1.86 0.041 39. BD ( 1) C 9- C 10 66. BD*( 1) C 8- C 9 1.94 1.16 0.042 39. BD ( 1) C 9- C 10 68. BD*( 1) C 8- H 15 2.29 1.02 0.043 39. BD ( 1) C 9- C 10 70. BD*( 1) C 9- H 14 0.78 1.02 0.025 39. BD ( 1) C 9- C 10 71. BD*( 1) C 10- C 11 2.10 1.17 0.044 39. BD ( 1) C 9- C 10 73. BD*( 1) C 10- H 13 0.79 1.02 0.025 39. BD ( 1) C 9- C 10 74. BD*( 1) C 11- H 12 2.26 1.02 0.043 39. BD ( 1) C 9- C 10 230. RY ( 1) C 8 1.95 1.96 0.055 39. BD ( 1) C 9- C 10 231. RY ( 2) C 8 0.68 2.10 0.034 39. BD ( 1) C 9- C 10 296. RY ( 1) C 11 1.94 1.94 0.055 39. BD ( 1) C 9- C 10 297. RY ( 2) C 11 0.89 1.86 0.036 40. BD ( 1) C 9- H 14 64. BD*( 1) C 7- C 8 3.23 1.06 0.052 40. BD ( 1) C 9- H 14 68. BD*( 1) C 8- H 15 0.71 0.91 0.023 40. BD ( 1) C 9- H 14 71. BD*( 1) C 10- C 11 3.22 1.07 0.052 40. BD ( 1) C 9- H 14 73. BD*( 1) C 10- H 13 0.70 0.91 0.023 40. BD ( 1) C 9- H 14 230. RY ( 1) C 8 1.23 1.85 0.043 40. BD ( 1) C 9- H 14 274. RY ( 1) C 10 1.19 1.84 0.042 41. BD ( 1) C 10- C 11 59. BD*( 1) C 5- C 6 3.21 1.08 0.053 41. BD ( 1) C 10- C 11 63. BD*( 1) C 6- C 11 2.48 1.15 0.048 41. BD ( 1) C 10- C 11 69. BD*( 1) C 9- C 10 2.11 1.16 0.044 41. BD ( 1) C 10- C 11 70. BD*( 1) C 9- H 14 2.11 1.03 0.042 41. BD ( 1) C 10- C 11 73. BD*( 1) C 10- H 13 0.88 1.02 0.027 41. BD ( 1) C 10- C 11 74. BD*( 1) C 11- H 12 0.94 1.02 0.028 41. BD ( 1) C 10- C 11 187. RY ( 1) C 6 3.12 1.87 0.068 41. BD ( 1) C 10- C 11 252. RY ( 1) C 9 1.71 1.97 0.052 41. BD ( 1) C 10- C 11 253. RY ( 2) C 9 0.94 1.92 0.038 41. BD ( 1) C 10- C 11 323. RY ( 1) H 13 0.51 1.74 0.027 42. BD ( 2) C 10- C 11 62. BD*( 2) C 6- C 7 19.62 0.28 0.067 42. BD ( 2) C 10- C 11 67. BD*( 2) C 8- C 9 20.24 0.28 0.068 42. BD ( 2) C 10- C 11 254. RY ( 3) C 9 1.33 0.65 0.026 43. BD ( 1) C 10- H 13 63. BD*( 1) C 6- C 11 3.43 1.04 0.053 43. BD ( 1) C 10- H 13 66. BD*( 1) C 8- C 9 3.16 1.06 0.052 43. BD ( 1) C 10- H 13 70. BD*( 1) C 9- H 14 0.71 0.91 0.023 43. BD ( 1) C 10- H 13 74. BD*( 1) C 11- H 12 0.75 0.91 0.023 43. BD ( 1) C 10- H 13 252. RY ( 1) C 9 1.12 1.86 0.041 43. BD ( 1) C 10- H 13 296. RY ( 1) C 11 0.96 1.83 0.037 44. BD ( 1) C 11- H 12 61. BD*( 1) C 6- C 7 3.78 1.04 0.056 44. BD ( 1) C 11- H 12 69. BD*( 1) C 9- C 10 3.39 1.05 0.053 44. BD ( 1) C 11- H 12 73. BD*( 1) C 10- H 13 0.75 0.91 0.023 44. BD ( 1) C 11- H 12 187. RY ( 1) C 6 1.23 1.76 0.041 44. BD ( 1) C 11- H 12 274. RY ( 1) C 10 1.11 1.84 0.040 45. BD ( 1) C 20- H 21 48. BD*( 1) C 1- O 2 4.38 0.73 0.051 46. BD ( 1) C 20- H 22 48. BD*( 1) C 1- O 2 0.74 0.73 0.021 46. BD ( 1) C 20- H 22 50. BD*( 1) C 1- H 24 2.47 0.86 0.041 47. BD ( 1) C 20- H 23 48. BD*( 1) C 1- O 2 0.74 0.73 0.021 47. BD ( 1) C 20- H 23 51. BD*( 1) C 1- H 25 2.47 0.86 0.041 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C11H12O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22739 2. CR ( 1) O 2 2.00000 -19.16578 3. CR ( 1) C 3 1.99999 -10.29712 4. CR ( 1) C 4 1.99999 -10.18464 5. CR ( 1) C 5 1.99999 -10.19746 6. CR ( 1) C 6 1.99999 -10.19814 7. CR ( 1) C 7 1.99999 -10.18813 8. CR ( 1) C 8 1.99999 -10.18639 9. CR ( 1) C 9 1.99999 -10.18816 10. CR ( 1) C 10 1.99999 -10.18718 11. CR ( 1) C 11 1.99999 -10.18831 12. CR ( 1) O 19 1.99999 -19.10378 13. CR ( 1) C 20 1.99999 -10.16963 14. LP ( 1) O 2 1.96724 -0.50816 54(v),122(v),49(v),78(v) 53(v),75(r),123(v),79(v) 50(v),51(v) 15. LP ( 2) O 2 1.79499 -0.32639 55(v),50(v),51(v),125(v) 83(v) 16. LP ( 1) O 19 1.97971 -0.55469 122(v),53(v),136(v),123(v) 52(v),139(v) 17. LP ( 2) O 19 1.84787 -0.26083 52(v),53(v),124(v),49(r) 123(v) 18. BD ( 1) C 1- O 2 1.98913 -0.72419 53(v),75(v),122(v),375(v) 128(v) 19. BD ( 1) C 1- C 20 1.99030 -0.55444 100(v),52(v),102(v) 20. BD ( 1) C 1- H 24 1.98523 -0.48790 76(v),101(v) 21. BD ( 1) C 1- H 25 1.98523 -0.48790 77(v),101(v) 22. BD ( 1) O 2- C 3 1.99228 -0.80932 56(v),49(v),144(v),145(v) 79(v) 23. BD ( 1) C 3- C 4 1.97508 -0.59307 59(v),48(v),102(v),165(v) 56(g),353(v),54(g) 24. BD ( 1) C 3- O 19 1.99532 -0.91589 53(g),144(v),58(v),78(r) 25. BD ( 2) C 3- O 19 1.98532 -0.38056 57(v),55(g),146(v) 26. BD ( 1) C 4- C 5 1.97816 -0.63154 59(g),188(v),187(v),53(g) 58(g),61(v),122(v),52(v) 60(g),127(v),128(v),168(g) 162(g),147(g),348(v) 27. BD ( 2) C 4- C 5 1.85829 -0.28139 55(v),62(v),189(v),126(v) 28. BD ( 1) C 4- H 18 1.97759 -0.49561 60(v),54(v),169(v),56(g) 52(v),165(v),147(g),166(v) 123(v),129(v) 29. BD ( 1) C 5- C 6 1.97447 -0.57761 56(g),63(g),61(g),64(v) 53(v),71(v),208(v),144(v) 209(v),296(v),147(v) 30. BD ( 1) C 5- H 17 1.97302 -0.48247 58(v),63(v),53(v),187(v) 56(g),144(v) 31. BD ( 1) C 6- C 7 1.97166 -0.59325 63(g),74(v),64(g),59(g) 68(v),296(v),166(v),230(v) 56(v),231(v),165(v),65(g) 301(v),223(g),338(v),218(g) 219(g),220(g) 32. BD ( 2) C 6- C 7 1.62134 -0.25700 67(v),72(v),57(v),298(v) 232(v),167(v),246(v) 33. BD ( 1) C 6- C 11 1.97126 -0.59424 61(g),71(g),59(g),65(v) 73(v),274(v),165(v),208(v) 60(v),275(v),74(g),308(g) 168(v) 34. BD ( 1) C 7- C 8 1.97816 -0.60240 59(v),61(g),70(v),188(v) 66(g),252(v),187(v),68(g) 253(v),65(g) 35. BD ( 1) C 7- H 16 1.98043 -0.49100 63(v),66(v),230(v),187(v) 68(v) 36. BD ( 1) C 8- C 9 1.97870 -0.60285 65(v),73(v),64(g),69(g) 274(v),208(v),209(v),68(g) 70(g),275(v) 37. BD ( 2) C 8- C 9 1.65527 -0.26128 62(v),72(v),276(v),212(v) 210(v) 38. BD ( 1) C 8- H 15 1.98055 -0.49116 61(v),69(v),252(v),208(v) 70(v),65(v) 39. BD ( 1) C 9- C 10 1.97853 -0.60115 68(v),74(v),71(g),230(v) 66(g),296(v),297(v),73(g) 70(g),231(v) 40. BD ( 1) C 9- H 14 1.98099 -0.49269 64(v),71(v),230(v),274(v) 68(v),73(v) 41. BD ( 1) C 10- C 11 1.97792 -0.60386 59(v),187(v),63(g),69(g) 70(v),252(v),253(v),74(g) 73(g),323(v) 42. BD ( 2) C 10- C 11 1.67715 -0.26301 67(v),62(v),254(v) 43. BD ( 1) C 10- H 13 1.98074 -0.49150 63(v),66(v),252(v),296(v) 74(v),70(v) 44. BD ( 1) C 11- H 12 1.97981 -0.49263 61(v),69(v),187(v),274(v) 73(v) 45. BD ( 1) C 20- H 21 1.98201 -0.47518 48(v) 46. BD ( 1) C 20- H 22 1.98846 -0.47387 50(v),48(v) 47. BD ( 1) C 20- H 23 1.98846 -0.47387 51(v),48(v) ------ non-Lewis ---------------------------------- 48. BD*( 1) C 1- O 2 0.03190 0.25674 49. BD*( 1) C 1- C 20 0.00696 0.38512 50. BD*( 1) C 1- H 24 0.02121 0.39046 51. BD*( 1) C 1- H 25 0.02121 0.39046 52. BD*( 1) O 2- C 3 0.10289 0.35932 53. BD*( 1) C 3- C 4 0.05914 0.42706 54. BD*( 1) C 3- O 19 0.02064 0.61722 55. BD*( 2) C 3- O 19 0.27578 0.00866 56. BD*( 1) C 4- C 5 0.01166 0.62741 57. BD*( 2) C 4- C 5 0.10236 0.03441 58. BD*( 1) C 4- H 18 0.01743 0.42548 59. BD*( 1) C 5- C 6 0.02463 0.47427 60. BD*( 1) C 5- H 17 0.01755 0.42490 61. BD*( 1) C 6- C 7 0.02255 0.54528 62. BD*( 2) C 6- C 7 0.37176 0.02194 63. BD*( 1) C 6- C 11 0.02646 0.54424 64. BD*( 1) C 7- C 8 0.01419 0.56582 65. BD*( 1) C 7- H 16 0.01422 0.42098 66. BD*( 1) C 8- C 9 0.01567 0.56355 67. BD*( 2) C 8- C 9 0.32349 0.02077 68. BD*( 1) C 8- H 15 0.01423 0.42083 69. BD*( 1) C 9- C 10 0.01588 0.55679 70. BD*( 1) C 9- H 14 0.01397 0.42175 71. BD*( 1) C 10- C 11 0.01413 0.57272 72. BD*( 2) C 10- C 11 0.29648 0.02261 73. BD*( 1) C 10- H 13 0.01412 0.42037 74. BD*( 1) C 11- H 12 0.01494 0.42104 75. BD*( 1) C 20- H 21 0.00421 0.39098 76. BD*( 1) C 20- H 22 0.00845 0.39647 77. BD*( 1) C 20- H 23 0.00845 0.39647 78. RY ( 1) C 1 0.00304 1.10413 79. RY ( 2) C 1 0.00166 1.43157 80. RY ( 3) C 1 0.00142 1.05376 81. RY ( 4) C 1 0.00103 1.62672 82. RY ( 5) C 1 0.00066 1.49654 83. RY ( 6) C 1 0.00061 1.82742 84. RY ( 7) C 1 0.00025 5.11942 85. RY ( 8) C 1 0.00009 2.98311 86. RY ( 9) C 1 0.00005 1.86577 87. RY (10) C 1 0.00004 5.12757 88. RY (11) C 1 0.00003 2.41902 89. RY (12) C 1 0.00001 3.04016 90. RY (13) C 1 0.00001 2.99813 91. RY (14) C 1 0.00000 1.90048 92. RY (15) C 1 0.00000 7.03733 93. RY (16) C 1 0.00000 2.86226 94. RY (17) C 1 0.00000 3.92059 95. RY (18) C 1 0.00000 2.57491 96. RY (19) C 1 0.00000 3.17716 97. RY (20) C 1 0.00000 0.89933 98. RY (21) C 1 0.00000 4.99353 99. RY (22) C 1 0.00000 3.18087 100. RY ( 1) O 2 0.00471 0.85757 101. RY ( 2) O 2 0.00320 0.59515 102. RY ( 3) O 2 0.00236 1.46542 103. RY ( 4) O 2 0.00050 1.64495 104. RY ( 5) O 2 0.00040 1.80940 105. RY ( 6) O 2 0.00023 2.84304 106. RY ( 7) O 2 0.00015 2.18433 107. RY ( 8) O 2 0.00013 2.78803 108. RY ( 9) O 2 0.00005 1.88747 109. RY (10) O 2 0.00005 2.34810 110. RY (11) O 2 0.00003 2.18152 111. RY (12) O 2 0.00002 3.33083 112. RY (13) O 2 0.00001 5.90168 113. RY (14) O 2 0.00000 4.89850 114. RY (15) O 2 0.00000 3.54038 115. RY (16) O 2 0.00000 4.82669 116. RY (17) O 2 0.00000 41.17623 117. RY (18) O 2 0.00000 6.76375 118. RY (19) O 2 0.00000 4.91373 119. RY (20) O 2 0.00000 7.75624 120. RY (21) O 2 0.00000 2.55936 121. RY (22) O 2 0.00000 12.49831 122. RY ( 1) C 3 0.01845 1.13563 123. RY ( 2) C 3 0.00566 1.44105 124. RY ( 3) C 3 0.00329 2.60065 125. RY ( 4) C 3 0.00276 2.19351 126. RY ( 5) C 3 0.00118 1.54329 127. RY ( 6) C 3 0.00109 3.29889 128. RY ( 7) C 3 0.00062 3.19319 129. RY ( 8) C 3 0.00042 4.44758 130. RY ( 9) C 3 0.00028 2.12632 131. RY (10) C 3 0.00014 0.78399 132. RY (11) C 3 0.00010 4.33449 133. RY (12) C 3 0.00005 0.84827 134. RY (13) C 3 0.00003 4.99512 135. RY (14) C 3 0.00002 2.01201 136. RY (15) C 3 0.00001 5.64496 137. RY (16) C 3 0.00001 2.35535 138. RY (17) C 3 0.00001 2.72575 139. RY (18) C 3 0.00000 2.10702 140. RY (19) C 3 0.00000 2.13296 141. RY (20) C 3 0.00000 2.94996 142. RY (21) C 3 0.00000 2.41609 143. RY (22) C 3 0.00000 2.70765 144. RY ( 1) C 4 0.00457 1.22613 145. RY ( 2) C 4 0.00365 0.89177 146. RY ( 3) C 4 0.00137 0.44101 147. RY ( 4) C 4 0.00093 3.04287 148. RY ( 5) C 4 0.00047 2.80966 149. RY ( 6) C 4 0.00026 2.64559 150. RY ( 7) C 4 0.00023 1.72902 151. RY ( 8) C 4 0.00015 0.99672 152. RY ( 9) C 4 0.00014 2.50522 153. RY (10) C 4 0.00008 2.32606 154. RY (11) C 4 0.00004 2.18997 155. RY (12) C 4 0.00003 2.93564 156. RY (13) C 4 0.00003 3.03847 157. RY (14) C 4 0.00002 1.62991 158. RY (15) C 4 0.00002 3.49607 159. RY (16) C 4 0.00001 2.02171 160. RY (17) C 4 0.00000 1.84589 161. RY (18) C 4 0.00000 5.91451 162. RY (19) C 4 0.00000 17.33549 163. RY (20) C 4 0.00000 2.50305 164. RY (21) C 4 0.00000 3.33937 165. RY ( 1) C 5 0.00671 1.14695 166. RY ( 2) C 5 0.00353 0.91782 167. RY ( 3) C 5 0.00107 1.08461 168. RY ( 4) C 5 0.00075 1.76245 169. RY ( 5) C 5 0.00038 3.58009 170. RY ( 6) C 5 0.00028 2.88502 171. RY ( 7) C 5 0.00019 2.47096 172. RY ( 8) C 5 0.00018 1.30422 173. RY ( 9) C 5 0.00011 2.44630 174. RY (10) C 5 0.00009 2.29226 175. RY (11) C 5 0.00008 1.00317 176. RY (12) C 5 0.00005 3.44641 177. RY (13) C 5 0.00003 2.30052 178. RY (14) C 5 0.00003 5.71092 179. RY (15) C 5 0.00001 2.29500 180. RY (16) C 5 0.00001 4.25553 181. RY (17) C 5 0.00000 8.33807 182. RY (18) C 5 0.00000 0.68405 183. RY (19) C 5 0.00000 7.33721 184. RY (20) C 5 0.00000 4.19922 185. RY (21) C 5 0.00000 2.89751 186. RY (22) C 5 0.00000 3.26899 187. RY ( 1) C 6 0.00814 1.26395 188. RY ( 2) C 6 0.00454 1.43706 189. RY ( 3) C 6 0.00080 0.75607 190. RY ( 4) C 6 0.00071 2.82011 191. RY ( 5) C 6 0.00057 1.43306 192. RY ( 6) C 6 0.00056 3.09339 193. RY ( 7) C 6 0.00045 2.29065 194. RY ( 8) C 6 0.00040 2.14059 195. RY ( 9) C 6 0.00022 2.39319 196. RY (10) C 6 0.00014 2.89870 197. RY (11) C 6 0.00007 1.82965 198. RY (12) C 6 0.00004 2.99616 199. RY (13) C 6 0.00003 2.47000 200. RY (14) C 6 0.00001 2.82783 201. RY (15) C 6 0.00000 1.07390 202. RY (16) C 6 0.00000 2.64859 203. RY (17) C 6 0.00000 7.01194 204. RY (18) C 6 0.00000 2.60934 205. RY (19) C 6 0.00000 2.53735 206. RY (20) C 6 0.00000 2.29852 207. RY (21) C 6 0.00000 14.36688 208. RY ( 1) C 7 0.00599 1.40507 209. RY ( 2) C 7 0.00173 0.98481 210. RY ( 3) C 7 0.00108 0.49993 211. RY ( 4) C 7 0.00085 2.14743 212. RY ( 5) C 7 0.00051 2.05216 213. RY ( 6) C 7 0.00036 2.46561 214. RY ( 7) C 7 0.00021 2.79685 215. RY ( 8) C 7 0.00016 2.60718 216. RY ( 9) C 7 0.00009 0.96060 217. RY (10) C 7 0.00004 1.80292 218. RY (11) C 7 0.00003 5.49847 219. RY (12) C 7 0.00002 3.04903 220. RY (13) C 7 0.00001 3.61588 221. RY (14) C 7 0.00001 3.30166 222. RY (15) C 7 0.00000 5.19993 223. RY (16) C 7 0.00000 8.15389 224. RY (17) C 7 0.00000 3.33891 225. RY (18) C 7 0.00000 4.10420 226. RY (19) C 7 0.00000 1.66536 227. RY (20) C 7 0.00000 3.36608 228. RY (21) C 7 0.00000 2.25025 229. RY (22) C 7 0.00000 1.70503 230. RY ( 1) C 8 0.00611 1.35658 231. RY ( 2) C 8 0.00141 1.50097 232. RY ( 3) C 8 0.00095 0.39594 233. RY ( 4) C 8 0.00049 2.09745 234. RY ( 5) C 8 0.00041 2.51754 235. RY ( 6) C 8 0.00031 2.63845 236. RY ( 7) C 8 0.00010 3.18527 237. RY ( 8) C 8 0.00005 4.67733 238. RY ( 9) C 8 0.00004 1.44817 239. RY (10) C 8 0.00002 5.60719 240. RY (11) C 8 0.00001 3.10487 241. RY (12) C 8 0.00001 0.94513 242. RY (13) C 8 0.00001 2.69871 243. RY (14) C 8 0.00000 2.87793 244. RY (15) C 8 0.00000 4.98466 245. RY (16) C 8 0.00000 4.60141 246. RY (17) C 8 0.00000 0.51940 247. RY (18) C 8 0.00000 2.67600 248. RY (19) C 8 0.00000 2.42875 249. RY (20) C 8 0.00000 2.19387 250. RY (21) C 8 0.00000 3.17576 251. RY (22) C 8 0.00000 7.30860 252. RY ( 1) C 9 0.00609 1.36487 253. RY ( 2) C 9 0.00144 1.31166 254. RY ( 3) C 9 0.00115 0.39185 255. RY ( 4) C 9 0.00060 2.00367 256. RY ( 5) C 9 0.00041 2.54849 257. RY ( 6) C 9 0.00040 2.17304 258. RY ( 7) C 9 0.00008 3.30209 259. RY ( 8) C 9 0.00005 2.12742 260. RY ( 9) C 9 0.00004 1.94979 261. RY (10) C 9 0.00002 2.49395 262. RY (11) C 9 0.00001 2.84379 263. RY (12) C 9 0.00001 4.40434 264. RY (13) C 9 0.00000 2.08042 265. RY (14) C 9 0.00000 0.70977 266. RY (15) C 9 0.00000 3.79087 267. RY (16) C 9 0.00000 7.81166 268. RY (17) C 9 0.00000 12.94154 269. RY (18) C 9 0.00000 2.97795 270. RY (19) C 9 0.00000 1.39046 271. RY (20) C 9 0.00000 1.60945 272. RY (21) C 9 0.00000 3.27051 273. RY (22) C 9 0.00000 2.45289 274. RY ( 1) C 10 0.00619 1.34961 275. RY ( 2) C 10 0.00142 1.44041 276. RY ( 3) C 10 0.00093 0.39087 277. RY ( 4) C 10 0.00050 2.09478 278. RY ( 5) C 10 0.00045 2.37367 279. RY ( 6) C 10 0.00032 2.77349 280. RY ( 7) C 10 0.00010 2.64443 281. RY ( 8) C 10 0.00006 4.57170 282. RY ( 9) C 10 0.00003 3.32545 283. RY (10) C 10 0.00003 3.44563 284. RY (11) C 10 0.00002 1.25435 285. RY (12) C 10 0.00001 3.12404 286. RY (13) C 10 0.00001 3.54871 287. RY (14) C 10 0.00000 2.25613 288. RY (15) C 10 0.00000 2.05696 289. RY (16) C 10 0.00000 6.67073 290. RY (17) C 10 0.00000 6.42173 291. RY (18) C 10 0.00000 3.21838 292. RY (19) C 10 0.00000 1.86321 293. RY (20) C 10 0.00000 0.49107 294. RY (21) C 10 0.00000 6.23299 295. RY (22) C 10 0.00000 2.83141 296. RY ( 1) C 11 0.00597 1.33702 297. RY ( 2) C 11 0.00188 1.25684 298. RY ( 3) C 11 0.00107 0.53034 299. RY ( 4) C 11 0.00082 2.37571 300. RY ( 5) C 11 0.00044 1.99387 301. RY ( 6) C 11 0.00039 2.70471 302. RY ( 7) C 11 0.00024 3.18849 303. RY ( 8) C 11 0.00013 3.14978 304. RY ( 9) C 11 0.00008 1.06337 305. RY (10) C 11 0.00008 1.61259 306. RY (11) C 11 0.00003 2.59200 307. RY (12) C 11 0.00002 3.90713 308. RY (13) C 11 0.00001 10.52210 309. RY (14) C 11 0.00001 4.96729 310. RY (15) C 11 0.00001 2.00545 311. RY (16) C 11 0.00000 3.34102 312. RY (17) C 11 0.00000 2.08969 313. RY (18) C 11 0.00000 3.38460 314. RY (19) C 11 0.00000 1.11638 315. RY (20) C 11 0.00000 3.17498 316. RY (21) C 11 0.00000 2.53374 317. RY (22) C 11 0.00000 3.01111 318. RY ( 1) H 12 0.00084 0.88270 319. RY ( 2) H 12 0.00023 2.68975 320. RY ( 3) H 12 0.00016 1.81439 321. RY ( 4) H 12 0.00008 2.28463 322. RY ( 5) H 12 0.00004 2.17908 323. RY ( 1) H 13 0.00096 1.13135 324. RY ( 2) H 13 0.00016 2.47571 325. RY ( 3) H 13 0.00014 1.79133 326. RY ( 4) H 13 0.00007 2.25714 327. RY ( 5) H 13 0.00002 2.15679 328. RY ( 1) H 14 0.00076 1.19001 329. RY ( 2) H 14 0.00014 1.80220 330. RY ( 3) H 14 0.00013 2.37595 331. RY ( 4) H 14 0.00007 2.28400 332. RY ( 5) H 14 0.00002 2.15234 333. RY ( 1) H 15 0.00084 1.13532 334. RY ( 2) H 15 0.00016 2.48443 335. RY ( 3) H 15 0.00014 1.80622 336. RY ( 4) H 15 0.00007 2.26428 337. RY ( 5) H 15 0.00003 2.19212 338. RY ( 1) H 16 0.00074 0.98798 339. RY ( 2) H 16 0.00022 2.52690 340. RY ( 3) H 16 0.00014 1.79634 341. RY ( 4) H 16 0.00006 2.24945 342. RY ( 5) H 16 0.00003 2.17684 343. RY ( 1) H 17 0.00119 0.83873 344. RY ( 2) H 17 0.00020 2.63305 345. RY ( 3) H 17 0.00012 1.78815 346. RY ( 4) H 17 0.00009 2.27352 347. RY ( 5) H 17 0.00004 2.12923 348. RY ( 1) H 18 0.00120 0.90705 349. RY ( 2) H 18 0.00022 2.70535 350. RY ( 3) H 18 0.00015 1.80608 351. RY ( 4) H 18 0.00006 2.27190 352. RY ( 5) H 18 0.00003 2.14407 353. RY ( 1) O 19 0.00160 0.92604 354. RY ( 2) O 19 0.00131 0.54397 355. RY ( 3) O 19 0.00028 0.99886 356. RY ( 4) O 19 0.00015 2.97211 357. RY ( 5) O 19 0.00011 4.74519 358. RY ( 6) O 19 0.00009 1.60939 359. RY ( 7) O 19 0.00006 1.58544 360. RY ( 8) O 19 0.00005 1.33334 361. RY ( 9) O 19 0.00003 1.89491 362. RY (10) O 19 0.00002 1.25067 363. RY (11) O 19 0.00001 2.77237 364. RY (12) O 19 0.00000 3.47790 365. RY (13) O 19 0.00000 7.76561 366. RY (14) O 19 0.00000 4.98155 367. RY (15) O 19 0.00000 19.09896 368. RY (16) O 19 0.00000 9.53583 369. RY (17) O 19 0.00000 3.56517 370. RY (18) O 19 0.00000 5.08659 371. RY (19) O 19 0.00000 10.26197 372. RY (20) O 19 0.00000 6.67908 373. RY (21) O 19 0.00000 11.60667 374. RY (22) O 19 0.00000 15.89730 375. RY ( 1) C 20 0.00193 0.85361 376. RY ( 2) C 20 0.00080 0.84973 377. RY ( 3) C 20 0.00024 5.55696 378. RY ( 4) C 20 0.00010 3.31071 379. RY ( 5) C 20 0.00007 2.27617 380. RY ( 6) C 20 0.00005 1.64788 381. RY ( 7) C 20 0.00002 1.49044 382. RY ( 8) C 20 0.00001 1.53595 383. RY ( 9) C 20 0.00001 1.17333 384. RY (10) C 20 0.00000 5.60702 385. RY (11) C 20 0.00000 2.66524 386. RY (12) C 20 0.00000 2.42611 387. RY (13) C 20 0.00000 2.27411 388. RY (14) C 20 0.00000 2.50987 389. RY (15) C 20 0.00000 0.69201 390. RY (16) C 20 0.00000 3.15101 391. RY (17) C 20 0.00000 3.41621 392. RY (18) C 20 0.00000 4.64572 393. RY (19) C 20 0.00000 3.44521 394. RY (20) C 20 0.00000 0.96596 395. RY (21) C 20 0.00000 6.22428 396. RY (22) C 20 0.00000 3.70341 397. RY ( 1) H 21 0.00061 0.52356 398. RY ( 2) H 21 0.00009 2.12986 399. RY ( 3) H 21 0.00004 1.87917 400. RY ( 4) H 21 0.00004 2.31508 401. RY ( 5) H 21 0.00001 2.23453 402. RY ( 1) H 22 0.00112 0.55155 403. RY ( 2) H 22 0.00010 2.44105 404. RY ( 3) H 22 0.00007 1.97329 405. RY ( 4) H 22 0.00003 2.05462 406. RY ( 5) H 22 0.00001 2.09923 407. RY ( 1) H 23 0.00112 0.55155 408. RY ( 2) H 23 0.00010 2.44105 409. RY ( 3) H 23 0.00007 1.97329 410. RY ( 4) H 23 0.00003 2.05462 411. RY ( 5) H 23 0.00001 2.09923 412. RY ( 1) H 24 0.00136 0.51687 413. RY ( 2) H 24 0.00016 2.11906 414. RY ( 3) H 24 0.00007 2.42361 415. RY ( 4) H 24 0.00003 2.16072 416. RY ( 5) H 24 0.00002 2.19472 417. RY ( 1) H 25 0.00136 0.51687 418. RY ( 2) H 25 0.00016 2.11906 419. RY ( 3) H 25 0.00007 2.42361 420. RY ( 4) H 25 0.00003 2.16072 421. RY ( 5) H 25 0.00002 2.19472 ------------------------------- Total Lewis 91.92048 ( 97.7877%) Valence non-Lewis 1.90660 ( 2.0283%) Rydberg non-Lewis 0.17292 ( 0.1840%) ------------------------------- Total unit 1 94.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 19 2 END BOND S 1 2 S 1 20 S 1 24 S 1 25 S 2 3 S 3 4 D 3 19 D 4 5 S 4 18 S 5 6 S 5 17 D 6 7 S 6 11 S 7 8 S 7 16 D 8 9 S 8 15 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 S 20 21 S 20 22 S 20 23 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 7260510 words of 99450125 available 120 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 33 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.47 above minimum (rhomin=2.07952) Initial loops searched 133 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.93 kcal/mol for reference 3 Delocalization list threshold set to 1.93 kcal/mol for reference 4 Reference 1: rho*=2.13391, f(w)=0.96198 converged after 123 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=2.07952, f(w)=0.96047 converged after 123 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.46088, f(w)=0.95919 converged after 114 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.40648, f(w)=0.96207 converged after 118 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.03419, F(W)=0.21041 converged after 213 iterations 2 reference structures have low weight (<35.0% of 13.5%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.49096 2.13391 0.04818 0.96198 0.97628 0.97628 2 0.50904 2.07952 0.04630 0.96047 0.97536 0.97536 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 0 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 6. C 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 1 0 8. C 0 0 0 0 0 0 1 0 2 0 0 0 0 0 1 0 0 9. C 0 0 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 0 0 11. C 0 0 0 0 0 1 0 0 0 2 0 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 19. O 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 ---- --- --- --- --- --- --- --- --- 1. C 0 0 1 0 0 0 1 1 2. O 0 0 0 0 0 0 0 0 3. C 0 2 0 0 0 0 0 0 4. C 1 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 19. O 0 2 0 0 0 0 0 0 20. C 0 0 0 1 1 1 0 0 21. H 0 0 1 0 0 0 0 0 22. H 0 0 1 0 0 0 0 0 23. H 0 0 1 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 20.20 2* 18.67 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11) 3 (2) 5.29 O 2- C 3, ( C 3- O 19), ( O 2), O 19 4 (2) 5.10 O 2- C 3, ( C 3- O 19), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( O 2), O 19 5 2.69 ( O 2- C 3), C 3- O 19, O 2, ( O 19) 6 2.60 ( O 2- C 3), C 3- O 19, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), O 2, ( O 19) 7 2.46 C 3- C 4, ( C 3- O 19), ( C 4- C 5), O 19 8 2.42 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 9 2.38 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 6 10 2.38 C 3- C 4, ( C 3- O 19), ( C 4- C 5), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), O 19 11 2.29 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 4 12 (2) 1.53 ( C 3- C 4), C 3- O 19, C 4, ( O 19) 13 (2) 1.48 ( C 3- C 4), C 3- O 19, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 4, ( O 19) 14 1.43 ( C 6- C 7), C 6- C 11, ( C 10- C 11), C 10 15 1.37 ( C 6- C 7), C 6- C 11, ( C 10- C 11), C 7 16 1.31 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 17 1.25 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 18 1.17 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9 19 1.14 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 20 1.07 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 21 0.47 C 4- C 5, ( C 4- H 18), ( C 5- H 17), H 18 22 0.46 C 4- C 5, ( C 4- H 18), ( C 5- H 17), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 18 23 0.45 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 1 24 0.44 ( C 1- O 2), O 2- C 3, ( C 3- C 4), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 1 25 0.41 ( C 1- O 2), C 1- C 20, ( C 20- H 21), O 2 26 0.39 ( C 1- O 2), C 1- C 20, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 21), O 2 27 0.35 ( C 6- C 7), C 7- C 8, ( C 8- H 15), C 6 28 0.34 ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 15), C 9- C 10, ( C 10- C 11), C 6 29 0.31 C 1- O 2, ( C 1- H 24), ( O 2), H 24 30 0.31 C 1- O 2, ( C 1- H 25), ( O 2), H 25 31 0.31 ( C 9- C 10), C 10- C 11, ( C 11- H 12), C 9 32 0.31 C 4- C 5, ( C 4- H 18), ( C 5- H 17), H 17 33 0.30 C 1- O 2, ( C 1- H 24), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( O 2), H 24 34 0.30 C 1- O 2, ( C 1- H 25), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( O 2), H 25 35 0.30 C 4- C 5, ( C 4- H 18), ( C 5- H 17), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 17 36 0.30 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), ( C 11- H 12), C 9 37 0.30 C 1- C 20, ( C 1- H 24), ( C 20- H 22), H 22 38 0.30 C 1- C 20, ( C 1- H 25), ( C 20- H 23), H 23 39 0.28 C 1- C 20, ( C 1- H 24), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 22), H 22 40 0.28 C 1- C 20, ( C 1- H 25), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 23), H 23 41 0.27 C 3- C 4, ( C 3- O 19), ( C 4- C 5), C 5 42 0.26 C 3- C 4, ( C 3- O 19), ( C 4- C 5), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5 43 0.26 C 1- C 20, ( C 1- H 24), ( C 20- H 22), H 24 44 0.26 C 1- C 20, ( C 1- H 25), ( C 20- H 23), H 25 45 0.25 C 1- C 20, ( C 1- H 24), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 22), H 24 46 0.25 C 1- C 20, ( C 1- H 25), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 23), H 25 47 0.25 ( C 6- C 7), C 6- C 11, ( C 11- H 12), H 12 48 0.25 C 6- C 7, ( C 6- C 11), ( C 7- H 16), H 16 49 0.24 ( C 6- C 11), C 10- C 11, ( C 10- H 13), H 13 50 0.24 C 1- O 2, ( C 1- C 20), ( O 2), C 20 51 0.24 C 7- C 8, ( C 7- H 16), ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 16 52 0.24 ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 11- H 12), H 12 53 0.24 C 6- C 7, ( C 6- C 11), ( C 7- H 16), C 11 54 0.24 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- H 13), H 13 55 0.23 C 1- O 2, ( C 1- C 20), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( O 2), C 20 56 0.23 ( C 6- C 7), C 7- C 8, ( C 8- H 15), H 15 57 0.23 C 9- C 10, ( C 9- H 14), ( C 10- C 11), H 14 58 0.23 ( C 6- C 11), C 10- C 11, ( C 10- H 13), C 6 59 0.23 C 7- C 8, ( C 7- H 16), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 60 0.23 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 9- H 14), ( C 10- C 11), ( C 10- C 11), H 14 61 0.23 ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 15), C 9- C 10, ( C 10- C 11), H 15 62 0.22 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- H 13), C 6 63 0.22 ( C 7- C 8), C 8- C 9, ( C 9- H 14), H 14 64 0.21 ( C 7- C 8), C 8- C 9, ( C 9- H 14), C 7 65 0.21 ( C 6- C 7), C 6- C 11, C 9- C 10, ( C 9- H 14), ( C 10- C 11), H 14 66 0.21 C 9- C 10, ( C 9- H 14), ( C 10- C 11), C 11 67 0.21 ( C 9- C 10), C 10- C 11, ( C 11- H 12), H 12 68 0.20 C 8- C 9, ( C 8- H 15), ( C 9- C 10), H 15 69 0.20 ( C 6- C 7), C 6- C 11, C 9- C 10, ( C 9- H 14), ( C 10- C 11), C 7 70 0.20 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), ( C 11- H 12), H 12 71 0.20 C 7- C 8, ( C 7- H 16), ( C 8- C 9), C 9 72 0.20 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 9- H 14), ( C 10- C 11), ( C 10- C 11), C 11 73 0.20 ( C 8- C 9), C 9- C 10, ( C 10- H 13), C 8 74 0.20 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- H 15), ( C 10- C 11), H 15 75 0.19 ( C 8- C 9), C 9- C 10, ( C 10- H 13), H 13 76 0.19 C 7- C 8, ( C 7- H 16), ( C 8- C 9), H 16 77 0.19 ( C 6- C 7), C 6- C 11, C 7- C 8, C 7- C 8, ( C 7- H 16), ( C 8- C 9), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 9 78 0.19 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- H 13), C 8 79 0.19 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- H 13), H 13 80 0.19 ( C 6- C 7), C 6- C 11, C 7- C 8, C 7- C 8, ( C 7- H 16), ( C 8- C 9), ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 16 81 0.18 ( C 5- C 6), C 6- C 11, ( C 10- C 11), C 5 82 0.17 ( C 4- C 5), ( C 5- C 6), C 5, C 6 83 0.17 ( C 5- C 6), ( C 6- C 7), C 6- C 11, C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 5 84 0.17 ( C 1- O 2), C 1- C 20, ( C 20- H 21), H 21 85 0.17 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 86 0.17 ( C 4- C 5), ( C 5- C 6), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5, C 6 87 0.17 ( C 5- C 6), C 6- C 11, ( C 10- C 11), C 10 88 0.17 ( C 5- C 6), C 6- C 11, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 89 0.16 ( C 4- C 5), ( C 5- H 17), C 5, H 17 90 0.16 ( C 5- C 6), ( C 6- C 7), C 6- C 11, C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 10 91 0.16 ( C 1- O 2), C 1- C 20, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 21), H 21 92 0.15 ( C 4- C 5), ( C 5- H 17), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5, H 17 93 0.14 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 94 0.14 ( C 5- C 6), C 6- C 11, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5 95 0.13 ( C 5- C 6), ( C 6- C 11), C 6, C 11 96 0.13 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5 97 0.13 ( C 6- C 7), C 6- C 11, ( C 11- H 12), C 7 98 0.13 ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 11- H 12), C 7 99 0.12 ( C 5- C 6), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 6, C 11 100 0.12 ( O 2- C 3), C 3- C 4, ( C 4- C 5), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5 101 0.11 ( C 4- C 5), ( C 4- H 18), C 4, C 5 102 0.10 ( C 4- C 5), ( C 4- H 18), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 4, C 5 103-164 2.67 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0089 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.5971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 0.9979 1.9403 1.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5971 --- 0.5934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4009 --- 0.4625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0559 0.0032 1.0145 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5934 --- 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4625 --- 0.0671 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0145 0.0844 1.8790 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9473 --- 1.7807 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0671 --- 0.0983 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.8790 0.0274 1.0472 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.7807 --- 0.9627 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0983 --- 0.0846 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0472 0.0490 1.4492 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9627 --- 1.4003 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0846 --- 0.0489 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4492 0.0354 1.4799 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4003 --- 1.4313 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0489 --- 0.0486 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4799 0.0225 1.4917 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4313 --- 1.4530 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0486 --- 0.0388 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4917 0.0245 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4530 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0388 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4666 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4258 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0408 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4242 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3772 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0471 0.0000 0.0000 0.0000 12. 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 13. 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9829 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2076 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9829 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7737 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2093 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9827 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7754 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2073 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.9784 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7606 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2178 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7710 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2085 0.0000 0.0000 0.0000 0.0000 0.0000 19. O t 0.0000 0.0000 1.9236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.1932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.7303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 1.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. 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 22. 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 23. 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 24. H t 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.9795 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7710 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2085 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9784 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7606 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2178 0.0000 6. C t 0.0000 1.4242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9827 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7754 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2073 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9829 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7737 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2093 0.0000 0.0000 0.0000 9. C t 1.4666 0.0000 0.0000 0.0000 0.9829 0.0000 0.0000 0.0000 0.0000 c 1.4258 0.0000 0.0000 0.0000 0.7753 0.0000 0.0000 0.0000 0.0000 i 0.0408 0.0000 0.0000 0.0000 0.2076 0.0000 0.0000 0.0000 0.0000 10. C t 0.0220 1.5048 0.0000 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.4587 0.0000 0.7756 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0461 0.0000 0.2074 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 1.5048 0.0385 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4587 --- 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0461 --- 0.2059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9824 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7765 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2059 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9829 0.0000 0.0000 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7756 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2074 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0089 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 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 0.0103 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 0.0109 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. 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 21. 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 22. 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 23. 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 24. 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 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0268 0.0000 0.0000 0.0000 0.9830 0.9830 c 0.0000 0.9834 0.0000 0.0000 0.0000 0.7936 0.7936 i 0.0000 0.0434 0.0000 0.0000 0.0000 0.1894 0.1894 2. O t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 1.9236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.1932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.7303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 7. C t 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 i 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 0.0000 0.0000 0.0000 c 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 9. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 15. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 17. H t 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 i 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 c 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 19. O t 2.0708 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0048 0.9887 0.9891 0.9891 0.0000 0.0000 c 0.0000 --- 0.7881 0.7864 0.7864 0.0000 0.0000 i 0.0000 --- 0.2006 0.2027 0.2027 0.0000 0.0000 21. H t 0.0000 0.9887 0.0033 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7881 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2006 --- 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.9891 0.0000 0.0058 0.0000 0.0000 0.0000 c 0.0000 0.7864 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2027 0.0000 --- 0.0000 0.0000 0.0000 23. H t 0.0000 0.9891 0.0000 0.0000 0.0058 0.0000 0.0000 c 0.0000 0.7864 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2027 0.0000 0.0000 --- 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.0000 c 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 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 c 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 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9907 3.1677 0.8230 2. O 2.0539 1.1905 0.8633 3. C 3.9939 2.7340 1.2599 4. C 3.8729 3.4990 0.3739 5. C 3.9046 3.5040 0.4006 6. C 3.9207 3.7402 0.1805 7. C 3.9118 3.6070 0.3048 8. C 3.9545 3.6579 0.2966 9. C 3.9413 3.6541 0.2871 10. C 3.9544 3.6601 0.2942 11. C 3.9115 3.6124 0.2991 12. H 0.9824 0.7765 0.2059 13. H 0.9829 0.7756 0.2074 14. H 0.9829 0.7753 0.2076 15. H 0.9829 0.7737 0.2093 16. H 0.9827 0.7754 0.2073 17. H 0.9784 0.7606 0.2178 18. H 0.9795 0.7710 0.2085 19. O 1.9236 1.1932 0.7303 20. C 3.9936 3.3443 0.6494 21. H 0.9887 0.7881 0.2006 22. H 0.9891 0.7864 0.2027 23. H 0.9891 0.7864 0.2027 24. H 0.9830 0.7936 0.1894 25. H 0.9830 0.7936 0.1894 $NRTSTR STR ! Wgt = 20.20% LONE 2 2 19 2 END BOND S 1 2 S 1 20 S 1 24 S 1 25 S 2 3 S 3 4 D 3 19 D 4 5 S 4 18 S 5 6 S 5 17 D 6 7 S 6 11 S 7 8 S 7 16 D 8 9 S 8 15 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 S 20 21 S 20 22 S 20 23 END END STR ! Wgt = 18.67% LONE 2 2 19 2 END BOND S 1 2 S 1 20 S 1 24 S 1 25 S 2 3 S 3 4 D 3 19 D 4 5 S 4 18 S 5 6 S 5 17 S 6 7 D 6 11 D 7 8 S 7 16 S 8 9 S 8 15 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 S 20 21 S 20 22 S 20 23 END END $END Maximum scratch memory used by NBO was 7476222 words Maximum scratch memory used by G09NBO was 989886 words Read Unf file /scratch/webmo-13362/124582/Gau-26227.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title trans-Ethyl cinnamate NAtoms= 25 NBasis= 423 NBsUse= 422 ICharg= 0 Multip= 1 NE= 94 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= 25 LenBuf= 4000 N= 25 0 0 0 0 Recovered energy= -577.025698372 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C11H12O2\ZDANOVSKAIA\24-M ay-2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\trans-Ethyl cinnamate\\0,1\C\O,1,1.445362522\C,2,1.35433 0061,1,115.9634195\C,3,1.47506854,2,110.6460357,1,180.,0\C,4,1.3390336 94,3,120.4806155,2,180.,0\C,5,1.461444503,4,127.7017639,3,180.,0\C,6,1 .401905774,5,118.5812991,4,180.,0\C,7,1.389153045,6,121.117098,5,180., 0\C,8,1.389995159,7,119.9624852,6,0.,0\C,9,1.394412739,8,119.6676663,7 ,0.,0\C,6,1.403701681,7,118.1563106,8,0.,0\H,11,1.082884832,6,119.9756 035,7,180.,0\H,10,1.083555964,11,119.7265808,6,180.,0\H,9,1.083413584, 8,120.2256133,7,180.,0\H,8,1.083427558,9,120.1668841,10,180.,0\H,7,1.0 84221092,8,119.8382153,9,180.,0\H,5,1.086666862,6,115.8984952,7,0.,0\H ,4,1.082317974,5,123.0593476,6,0.,0\O,3,1.210684523,4,126.0599179,5,0. ,0\C,1,1.513143841,2,107.7735784,3,180.,0\H,20,1.092400497,1,109.65158 26,2,180.,0\H,20,1.091540267,1,111.0700216,2,-60.3810633,0\H,20,1.0915 40267,1,111.0700216,2,60.3810633,0\H,1,1.091547275,2,108.5984179,3,-58 .38830345,0\H,1,1.091547275,2,108.5984179,3,58.38830345,0\\Version=EM6 4L-G09RevD.01\State=1-A'\HF=-577.0256984\RMSD=1.665e-09\Dipole=-0.5502 189,0.,0.6185264\Quadrupole=0.1328666,-5.9856058,5.8527392,0.,6.582748 1,0.\PG=CS [SG(C11H8O2),X(H4)]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 38 minutes 4.3 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 10:27:16 2017.