Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200460/Gau-18686.inp" -scrdir="/scratch/webmo-13362/200460/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18687. 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 14-Jan-2018 ****************************************** %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; ----------- Anisole 180 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.41948 B2 1.36534 B3 1.39464 B4 1.39472 B5 1.38744 B6 1.39483 B7 1.39809 B8 1.08295 B9 1.08375 B10 1.08283 B11 1.08387 B12 1.08102 B13 1.08797 B14 1.09441 B15 1.09441 A1 118.37928 A2 124.49505 A3 119.45222 A4 120.97168 A5 119.15834 A6 119.80519 A7 118.57068 A8 119.35979 A9 120.41079 A10 120.00679 A11 119.46506 A12 105.89156 A13 111.42217 A14 111.42203 D1 0.00224 D2 179.99966 D3 -0.00004 D4 -0.00014 D5 0.00019 D6 179.99974 D7 -179.99987 D8 179.99991 D9 179.99978 D10 179.99989 D11 179.9985 D12 -61.25984 D13 61.25665 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 1.419483 3 6 0 1.201258 0.000000 2.068439 4 6 0 2.442496 0.000045 1.432564 5 6 0 3.606583 0.000047 2.200782 6 6 0 3.547263 0.000007 3.586956 7 6 0 2.301245 -0.000034 4.213854 8 6 0 1.135898 -0.000038 3.465006 9 1 0 0.161653 -0.000068 3.937888 10 1 0 2.237636 -0.000066 5.295736 11 1 0 4.456824 0.000008 4.174504 12 1 0 4.567490 0.000083 1.699363 13 1 0 2.517095 0.000079 0.354126 14 1 0 -1.046390 -0.000027 -0.297905 15 1 0 0.489879 0.893296 -0.399719 16 1 0 0.489930 -0.893270 -0.399717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419483 0.000000 3 C 2.391958 1.365344 0.000000 4 C 2.831612 2.442531 1.394636 0.000000 5 C 4.225030 3.690239 2.408963 1.394725 0.000000 6 C 5.044733 4.157044 2.794572 2.421140 1.387443 7 C 4.801280 3.619977 2.410970 2.784874 2.399242 8 C 3.646440 2.339749 1.398095 2.416199 2.775346 9 H 3.941204 2.523587 2.139069 3.388052 3.858119 10 H 5.749073 4.475752 3.389620 3.868601 3.384193 11 H 6.106535 5.239601 3.877399 3.402316 2.149067 12 H 4.873377 4.576057 3.386405 2.141677 1.083865 13 H 2.541884 2.733268 2.161088 1.081015 2.144090 14 H 1.087970 2.011058 3.263665 3.894464 5.281438 15 H 1.094411 2.085056 2.719530 2.822742 4.156241 16 H 1.094412 2.085055 2.719506 2.822725 4.156217 6 7 8 9 10 6 C 0.000000 7 C 1.394833 0.000000 8 C 2.414447 1.385211 0.000000 9 H 3.403749 2.157316 1.082945 0.000000 10 H 2.152917 1.083751 2.136680 2.480616 0.000000 11 H 1.082827 2.155938 3.395871 4.301684 2.486354 12 H 2.145663 3.385045 3.859186 4.941902 4.285105 13 H 3.392998 3.865759 3.403715 4.288526 4.949506 14 H 6.016128 5.618063 4.349928 4.404692 6.486420 15 H 5.102856 5.036282 4.018891 4.440796 6.024198 16 H 5.102822 5.036246 4.018858 4.440765 6.024158 11 12 13 14 15 11 H 0.000000 12 H 2.477614 0.000000 13 H 4.284605 2.452301 0.000000 14 H 7.091390 5.958584 3.622647 0.000000 15 H 6.120305 4.672353 2.340026 1.780032 0.000000 16 H 6.120269 4.672335 2.340032 1.780035 1.786566 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767408 0.325536 0.000015 2 8 0 1.756887 -0.671349 -0.000017 3 6 0 0.451271 -0.271935 -0.000005 4 6 0 0.032241 1.058262 -0.000008 5 6 0 -1.332172 1.347458 -0.000002 6 6 0 -2.277321 0.331736 0.000006 7 6 0 -1.848543 -0.995558 0.000005 8 6 0 -0.497034 -1.299255 0.000000 9 1 0 -0.149476 -2.324913 -0.000002 10 1 0 -2.574056 -1.800634 0.000011 11 1 0 -3.334366 0.566619 0.000012 12 1 0 -1.650048 2.383662 -0.000006 13 1 0 0.747584 1.868742 -0.000016 14 1 0 3.714351 -0.210167 0.000026 15 1 0 2.707930 0.955024 -0.893261 16 1 0 2.707892 0.955002 0.893305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0700275 1.5656008 1.2053931 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 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 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 **** There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0473291319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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. 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. DSYEVD-2 returned Info= 35509 IAlg= 4 N= 264 NDim= 264 NE2= 126179 trying DSYEV. SCF Done: E(RB3LYP) = -346.877092320 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0042 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15784 -10.23519 -10.22712 -10.17655 -10.17526 Alpha occ. eigenvalues -- -10.17363 -10.16959 -10.16746 -1.07188 -0.85724 Alpha occ. eigenvalues -- -0.76245 -0.75131 -0.70070 -0.61499 -0.59588 Alpha occ. eigenvalues -- -0.54284 -0.49074 -0.48513 -0.47532 -0.45117 Alpha occ. eigenvalues -- -0.42923 -0.41940 -0.38468 -0.37265 -0.36373 Alpha occ. eigenvalues -- -0.33410 -0.32786 -0.25926 -0.22839 Alpha virt. eigenvalues -- -0.01617 -0.00167 0.00060 0.01419 0.02236 Alpha virt. eigenvalues -- 0.03508 0.03911 0.04434 0.05015 0.06969 Alpha virt. eigenvalues -- 0.07254 0.07415 0.08772 0.09153 0.10937 Alpha virt. eigenvalues -- 0.11597 0.12678 0.13007 0.13364 0.14308 Alpha virt. eigenvalues -- 0.14814 0.15203 0.15213 0.15748 0.17604 Alpha virt. eigenvalues -- 0.17889 0.18326 0.19731 0.20322 0.20544 Alpha virt. eigenvalues -- 0.20998 0.21386 0.22060 0.22603 0.23237 Alpha virt. eigenvalues -- 0.24135 0.24305 0.25435 0.25978 0.27015 Alpha virt. eigenvalues -- 0.27446 0.28331 0.31149 0.32107 0.33161 Alpha virt. eigenvalues -- 0.34873 0.35538 0.36878 0.38289 0.41803 Alpha virt. eigenvalues -- 0.43702 0.46931 0.48692 0.49816 0.51588 Alpha virt. eigenvalues -- 0.51781 0.52246 0.53091 0.53131 0.53550 Alpha virt. eigenvalues -- 0.55297 0.57321 0.57710 0.58686 0.59629 Alpha virt. eigenvalues -- 0.61071 0.61851 0.63276 0.63925 0.64653 Alpha virt. eigenvalues -- 0.64815 0.67529 0.68068 0.69504 0.70675 Alpha virt. eigenvalues -- 0.72463 0.72719 0.74286 0.76965 0.77021 Alpha virt. eigenvalues -- 0.78637 0.79054 0.80195 0.81763 0.82934 Alpha virt. eigenvalues -- 0.83882 0.84718 0.85099 0.86460 0.87185 Alpha virt. eigenvalues -- 0.89157 0.91122 0.97239 0.99901 1.00318 Alpha virt. eigenvalues -- 1.04710 1.05296 1.10185 1.12674 1.14796 Alpha virt. eigenvalues -- 1.15431 1.17308 1.19201 1.22466 1.23790 Alpha virt. eigenvalues -- 1.24382 1.28996 1.30397 1.30868 1.32418 Alpha virt. eigenvalues -- 1.34465 1.35142 1.36348 1.38633 1.40681 Alpha virt. eigenvalues -- 1.43388 1.48550 1.50990 1.51523 1.53575 Alpha virt. eigenvalues -- 1.56608 1.57286 1.58777 1.62829 1.64687 Alpha virt. eigenvalues -- 1.66545 1.67249 1.77838 1.79506 1.80309 Alpha virt. eigenvalues -- 1.83230 1.89528 1.91202 1.93077 1.99824 Alpha virt. eigenvalues -- 2.05321 2.05868 2.16012 2.16017 2.22821 Alpha virt. eigenvalues -- 2.24501 2.24724 2.30191 2.32107 2.34725 Alpha virt. eigenvalues -- 2.37661 2.39072 2.40988 2.50298 2.62387 Alpha virt. eigenvalues -- 2.63476 2.63746 2.64114 2.66192 2.67231 Alpha virt. eigenvalues -- 2.74425 2.75209 2.75726 2.77895 2.79867 Alpha virt. eigenvalues -- 2.84207 2.84566 2.85384 2.87594 2.89808 Alpha virt. eigenvalues -- 2.98077 2.98711 3.05465 3.05944 3.10748 Alpha virt. eigenvalues -- 3.12003 3.13209 3.17550 3.17952 3.22270 Alpha virt. eigenvalues -- 3.25376 3.26556 3.27830 3.29314 3.30658 Alpha virt. eigenvalues -- 3.32092 3.34796 3.35044 3.38268 3.39750 Alpha virt. eigenvalues -- 3.40194 3.44079 3.47451 3.48814 3.56064 Alpha virt. eigenvalues -- 3.57664 3.58905 3.59586 3.60132 3.60313 Alpha virt. eigenvalues -- 3.62737 3.66254 3.74064 3.74904 3.75854 Alpha virt. eigenvalues -- 3.76981 3.82505 3.85387 3.88511 3.91516 Alpha virt. eigenvalues -- 3.93732 3.94853 3.95796 3.97953 4.04453 Alpha virt. eigenvalues -- 4.12863 4.16629 4.25203 4.44622 4.54626 Alpha virt. eigenvalues -- 4.63029 4.81049 4.84215 5.03290 5.26960 Alpha virt. eigenvalues -- 5.49988 5.89783 6.98282 7.03677 7.07898 Alpha virt. eigenvalues -- 7.44360 7.51239 23.67073 23.98736 24.00436 Alpha virt. eigenvalues -- 24.00963 24.10870 24.11429 24.14357 50.04768 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15784 -10.23519 -10.22712 -10.17655 -10.17526 1 1 C 1S 0.00002 -0.00048 0.56305 0.00002 0.00001 2 2S -0.00010 -0.00033 0.46305 0.00003 0.00001 3 2PX 0.00007 -0.00004 -0.00063 -0.00007 0.00001 4 2PY 0.00003 0.00011 -0.00061 0.00006 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00015 -0.00071 0.02042 -0.00030 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0.00106 -0.00032 -0.00088 -0.00003 0.00027 28 2 O 1S 0.55134 -0.00004 -0.00003 0.00000 0.00000 29 2S 0.46957 -0.00014 -0.00009 -0.00003 0.00001 30 2PX -0.00027 -0.00017 0.00010 -0.00003 -0.00006 31 2PY 0.00129 0.00006 0.00006 0.00004 -0.00004 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01561 0.00135 0.00089 0.00043 0.00007 34 3PX -0.00039 -0.00028 0.00024 0.00008 0.00028 35 3PY -0.00008 0.00002 0.00032 -0.00009 0.00018 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.02269 -0.00244 -0.00019 -0.00208 -0.00150 38 4PX 0.00330 0.00182 -0.00185 -0.00070 -0.00091 39 4PY -0.00518 -0.00040 -0.00190 -0.00193 0.00022 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.01096 0.00739 0.00972 -0.00173 -0.00024 42 5PX 0.00039 -0.00570 0.00549 -0.00052 -0.00116 43 5PY -0.00324 0.00176 0.00655 0.00054 -0.00108 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00029 -0.00015 -0.00015 -0.00003 0.00001 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00011 0.00024 -0.00004 -0.00007 0.00002 49 6D-2 0.00004 -0.00017 0.00029 -0.00004 0.00006 50 7D 0 0.00101 0.00070 0.00066 0.00020 0.00002 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00027 -0.00111 0.00014 0.00036 -0.00019 54 7D-2 -0.00012 0.00070 -0.00122 0.00034 -0.00049 55 3 C 1S 0.00003 0.56298 0.00046 -0.00022 -0.00006 56 2S -0.00012 0.46304 0.00046 -0.00011 0.00004 57 2PX 0.00004 0.00108 0.00004 -0.00015 -0.00018 58 2PY 0.00000 -0.00030 0.00004 0.00021 -0.00015 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00027 0.02301 -0.00096 -0.00057 -0.00091 61 3PX 0.00117 -0.00156 -0.00048 0.00106 0.00117 62 3PY -0.00042 0.00054 -0.00007 -0.00127 0.00087 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.01065 -0.00635 0.00083 -0.00018 -0.00208 65 4PX 0.01576 0.00020 0.00067 0.00083 0.00199 66 4PY -0.00787 0.00095 0.00703 -0.00201 0.00103 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.03208 -0.00251 -0.00721 -0.00585 -0.00767 69 5PX 0.01224 -0.02533 -0.00422 -0.00308 -0.00208 70 5PY 0.00657 -0.03591 -0.01922 -0.01078 -0.00483 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00004 -0.00111 0.00013 0.00012 0.00016 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00012 0.00015 -0.00013 0.00007 0.00009 76 6D-2 -0.00015 -0.00007 -0.00007 -0.00003 -0.00002 77 7D 0 -0.00127 0.00041 -0.00075 -0.00050 -0.00075 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00020 -0.00259 0.00018 0.00028 -0.00273 81 7D-2 0.00172 0.00047 0.00031 0.00308 -0.00179 82 4 C 1S 0.00000 0.00253 -0.00003 0.05463 -0.00594 83 2S 0.00002 0.00215 0.00000 0.04499 -0.00470 84 2PX 0.00000 0.00029 0.00009 -0.00074 -0.00008 85 2PY 0.00002 -0.00070 -0.00002 0.00024 -0.00013 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00006 0.00069 0.00018 0.00317 -0.00237 88 3PX 0.00003 -0.00121 -0.00047 0.00261 0.00080 89 3PY -0.00009 0.00271 0.00003 -0.00113 0.00132 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00991 -0.00003 -0.00976 0.00300 -0.00353 92 4PX -0.00769 -0.00596 0.00069 -0.00200 0.00018 93 4PY -0.00487 0.00266 0.00296 -0.00366 -0.00080 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.02815 0.04419 0.03673 0.04199 0.03879 96 5PX -0.01224 0.01304 0.00449 -0.01178 -0.00857 97 5PY -0.00114 -0.01980 -0.00464 -0.00122 -0.00180 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 -0.00002 0.00003 0.00003 -0.00011 0.00007 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00009 0.00010 -0.00001 -0.00010 0.00002 103 6D-2 -0.00010 0.00003 0.00001 -0.00005 0.00010 104 7D 0 0.00020 0.00089 0.00035 0.00105 0.00012 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 -0.00137 0.00364 -0.00009 -0.00392 -0.00010 108 7D-2 0.00188 0.00366 -0.00023 0.00307 0.00076 109 5 C 1S 0.00001 -0.00004 -0.00002 0.55992 -0.00051 110 2S -0.00004 0.00003 0.00000 0.46071 -0.00034 111 2PX -0.00001 0.00016 0.00000 0.00006 -0.00011 112 2PY -0.00007 -0.00013 0.00001 0.00019 -0.00022 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00074 -0.00089 -0.00030 0.02247 -0.00097 115 3PX 0.00060 -0.00132 -0.00004 0.00031 0.00063 116 3PY 0.00026 0.00108 -0.00006 -0.00128 0.00168 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S -0.00783 -0.00097 0.00504 -0.00797 -0.00076 119 4PX -0.00265 -0.00437 0.00118 -0.00389 0.00176 120 4PY 0.00203 0.00088 -0.00273 0.00498 0.00301 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S -0.03242 -0.02781 0.00413 -0.03396 -0.02996 123 5PX -0.00503 0.01284 -0.00441 -0.00555 -0.00891 124 5PY 0.00396 0.01262 -0.00125 0.00112 0.00387 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 -0.00002 0.00015 0.00002 -0.00106 0.00015 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 0.00007 -0.00009 -0.00003 0.00002 -0.00007 130 6D-2 -0.00004 -0.00002 0.00002 0.00001 -0.00008 131 7D 0 0.00017 -0.00093 -0.00024 0.00009 -0.00090 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 134 7D+2 0.00019 -0.00044 0.00002 0.00054 0.00199 135 7D-2 0.00060 0.00229 -0.00009 0.00100 -0.00125 136 6 C 1S 0.00000 -0.00014 0.00000 0.01813 0.02009 137 2S 0.00001 0.00004 0.00000 0.01501 0.01661 138 2PX -0.00002 0.00011 0.00002 0.00047 0.00015 139 2PY -0.00002 -0.00002 0.00002 0.00062 -0.00074 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00027 -0.00164 0.00008 0.00116 0.00135 142 3PX 0.00009 -0.00111 -0.00011 -0.00172 -0.00041 143 3PY 0.00006 0.00019 -0.00010 -0.00240 0.00268 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4S 0.00081 -0.00549 -0.00214 0.00175 0.00226 146 4PX 0.00144 -0.00022 -0.00196 0.00268 0.00430 147 4PY 0.00038 -0.00038 -0.00044 -0.00488 0.00286 148 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.02119 0.03452 0.00132 0.00810 0.00238 150 5PX 0.00310 0.00701 -0.00138 0.00391 0.00152 151 5PY -0.00308 0.00966 -0.00542 0.00121 -0.00386 152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 6D 0 -0.00001 0.00002 0.00001 0.00000 -0.00002 154 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 155 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 156 6D+2 0.00003 0.00006 0.00001 -0.00006 0.00003 157 6D-2 -0.00002 -0.00004 0.00001 -0.00012 0.00011 158 7D 0 -0.00006 0.00037 0.00006 0.00099 0.00102 159 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 160 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 161 7D+2 -0.00009 0.00058 -0.00003 0.00109 0.00421 162 7D-2 0.00033 -0.00025 -0.00007 -0.00465 0.00210 163 7 C 1S 0.00000 -0.00006 -0.00001 0.00048 0.56170 164 2S 0.00001 0.00003 0.00000 0.00048 0.46218 165 2PX 0.00007 0.00022 0.00001 0.00000 -0.00010 166 2PY 0.00003 0.00005 -0.00004 0.00024 -0.00014 167 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 3S 0.00013 -0.00099 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0.18545 87 3S 0.76808 88 3PX 0.52295 89 3PY 0.50710 90 3PZ 0.44681 91 4S 0.40235 92 4PX 0.22276 93 4PY 0.19540 94 4PZ 0.37821 95 5S -0.32113 96 5PX 0.04114 97 5PY -0.02274 98 5PZ 0.03471 99 6D 0 0.00171 100 6D+1 0.00129 101 6D-1 0.00117 102 6D+2 0.00526 103 6D-2 0.00519 104 7D 0 0.00357 105 7D+1 0.01595 106 7D-1 0.01463 107 7D+2 0.01226 108 7D-2 0.02630 109 5 C 1S 1.10327 110 2S 0.88520 111 2PX 0.24258 112 2PY 0.23828 113 2PZ 0.17060 114 3S 0.78016 115 3PX 0.52941 116 3PY 0.51281 117 3PZ 0.41899 118 4S 0.36591 119 4PX 0.16641 120 4PY 0.19982 121 4PZ 0.34013 122 5S 0.19032 123 5PX 0.02137 124 5PY 0.03442 125 5PZ 0.02181 126 6D 0 0.00169 127 6D+1 0.00212 128 6D-1 0.00083 129 6D+2 0.00560 130 6D-2 0.00541 131 7D 0 0.00367 132 7D+1 0.02842 133 7D-1 0.00641 134 7D+2 0.02066 135 7D-2 0.01474 136 6 C 1S 1.10322 137 2S 0.88525 138 2PX 0.23571 139 2PY 0.24219 140 2PZ 0.17838 141 3S 0.77455 142 3PX 0.50792 143 3PY 0.52753 144 3PZ 0.43467 145 4S 0.37649 146 4PX 0.21127 147 4PY 0.15914 148 4PZ 0.35781 149 5S -0.01302 150 5PX -0.00164 151 5PY 0.00057 152 5PZ 0.02648 153 6D 0 0.00169 154 6D+1 0.00079 155 6D-1 0.00174 156 6D+2 0.00541 157 6D-2 0.00566 158 7D 0 0.00356 159 7D+1 0.00587 160 7D-1 0.02422 161 7D+2 0.02067 162 7D-2 0.01414 163 7 C 1S 1.10327 164 2S 0.88521 165 2PX 0.24109 166 2PY 0.24082 167 2PZ 0.16996 168 3S 0.78060 169 3PX 0.52293 170 3PY 0.52165 171 3PZ 0.41735 172 4S 0.36535 173 4PX 0.17881 174 4PY 0.18093 175 4PZ 0.34124 176 5S 0.01995 177 5PX -0.00737 178 5PY -0.01385 179 5PZ 0.02024 180 6D 0 0.00169 181 6D+1 0.00158 182 6D-1 0.00133 183 6D+2 0.00557 184 6D-2 0.00545 185 7D 0 0.00350 186 7D+1 0.01880 187 7D-1 0.01545 188 7D+2 0.01241 189 7D-2 0.02293 190 8 C 1S 1.10321 191 2S 0.88515 192 2PX 0.24349 193 2PY 0.23379 194 2PZ 0.18149 195 3S 0.77344 196 3PX 0.52867 197 3PY 0.50585 198 3PZ 0.44031 199 4S 0.39623 200 4PX 0.19009 201 4PY 0.22942 202 4PZ 0.35910 203 5S 0.03848 204 5PX -0.10373 205 5PY 0.05034 206 5PZ 0.02795 207 6D 0 0.00172 208 6D+1 0.00169 209 6D-1 0.00080 210 6D+2 0.00462 211 6D-2 0.00595 212 7D 0 0.00264 213 7D+1 0.02341 214 7D-1 0.00725 215 7D+2 0.01045 216 7D-2 0.01901 217 9 H 1S 0.27904 218 2S 0.52103 219 3S 0.08265 220 4PX 0.00500 221 4PY 0.01632 222 4PZ 0.00644 223 10 H 1S 0.28095 224 2S 0.52684 225 3S 0.08193 226 4PX 0.00981 227 4PY 0.01140 228 4PZ 0.00616 229 11 H 1S 0.28085 230 2S 0.52797 231 3S 0.08349 232 4PX 0.01708 233 4PY 0.00408 234 4PZ 0.00668 235 12 H 1S 0.28103 236 2S 0.52717 237 3S 0.08326 238 4PX 0.00464 239 4PY 0.01651 240 4PZ 0.00621 241 13 H 1S 0.28091 242 2S 0.52453 243 3S 0.08151 244 4PX 0.00993 245 4PY 0.01157 246 4PZ 0.00704 247 14 H 1S 0.28256 248 2S 0.49043 249 3S 0.06857 250 4PX 0.01193 251 4PY 0.00594 252 4PZ 0.00514 253 15 H 1S 0.28116 254 2S 0.49250 255 3S 0.07259 256 4PX 0.00352 257 4PY 0.00777 258 4PZ 0.01187 259 16 H 1S 0.28116 260 2S 0.49250 261 3S 0.07259 262 4PX 0.00352 263 4PY 0.00777 264 4PZ 0.01187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858072 0.193616 -0.095507 -0.162461 -0.044816 0.002501 2 O 0.193616 8.421449 0.483540 0.087541 0.035821 -0.024735 3 C -0.095507 0.483540 5.925396 0.049318 -0.068621 -0.426627 4 C -0.162461 0.087541 0.049318 6.482569 0.369238 0.030652 5 C -0.044816 0.035821 -0.068621 0.369238 5.583149 0.429388 6 C 0.002501 -0.024735 -0.426627 0.030652 0.429388 5.137499 7 C 0.013432 -0.007250 0.046518 -0.377962 0.156013 0.368404 8 C 0.139922 -0.622031 0.010183 -1.109295 -0.495927 0.195145 9 H -0.000049 0.005067 -0.052810 0.042770 -0.011256 0.023395 10 H 0.000123 -0.000569 0.023865 -0.006675 0.025842 -0.070345 11 H 0.000163 0.000255 -0.007362 0.045372 -0.087488 0.442144 12 H 0.000573 -0.000340 0.007711 -0.063223 0.424399 -0.051676 13 H 0.002682 -0.008660 -0.128011 0.473747 -0.030053 0.031617 14 H 0.405728 -0.053129 0.025338 -0.017968 -0.002608 -0.000224 15 H 0.414726 -0.032743 -0.048487 0.033772 0.013971 0.001559 16 H 0.414725 -0.032742 -0.048483 0.033761 0.013964 0.001560 7 8 9 10 11 12 1 C 0.013432 0.139922 -0.000049 0.000123 0.000163 0.000573 2 O -0.007250 -0.622031 0.005067 -0.000569 0.000255 -0.000340 3 C 0.046518 0.010183 -0.052810 0.023865 -0.007362 0.007711 4 C -0.377962 -1.109295 0.042770 -0.006675 0.045372 -0.063223 5 C 0.156013 -0.495927 -0.011256 0.025842 -0.087488 0.424399 6 C 0.368404 0.195145 0.023395 -0.070345 0.442144 -0.051676 7 C 5.160913 0.414270 -0.092061 0.432437 -0.082670 0.033208 8 C 0.414270 7.262634 0.430947 -0.071209 0.026913 -0.018073 9 H -0.092061 0.430947 0.571562 -0.006562 -0.000388 0.000105 10 H 0.432437 -0.071209 -0.006562 0.596029 -0.005483 -0.000477 11 H -0.082670 0.026913 -0.000388 -0.005483 0.594842 -0.005714 12 H 0.033208 -0.018073 0.000105 -0.000477 -0.005714 0.598851 13 H -0.006470 0.000438 -0.000376 0.000111 -0.000430 -0.006606 14 H 0.000764 0.011674 -0.000080 -0.000001 0.000000 -0.000002 15 H -0.001334 -0.007387 0.000103 -0.000001 0.000000 0.000041 16 H -0.001334 -0.007372 0.000103 -0.000001 0.000000 0.000041 13 14 15 16 1 C 0.002682 0.405728 0.414726 0.414725 2 O -0.008660 -0.053129 -0.032743 -0.032742 3 C -0.128011 0.025338 -0.048487 -0.048483 4 C 0.473747 -0.017968 0.033772 0.033761 5 C -0.030053 -0.002608 0.013971 0.013964 6 C 0.031617 -0.000224 0.001559 0.001560 7 C -0.006470 0.000764 -0.001334 -0.001334 8 C 0.000438 0.011674 -0.007387 -0.007372 9 H -0.000376 -0.000080 0.000103 0.000103 10 H 0.000111 -0.000001 -0.000001 -0.000001 11 H -0.000430 0.000000 0.000000 0.000000 12 H -0.006606 -0.000002 0.000041 0.000041 13 H 0.590034 0.000249 -0.001395 -0.001395 14 H 0.000249 0.551130 -0.028148 -0.028147 15 H -0.001395 -0.028148 0.576143 -0.051424 16 H -0.001395 -0.028147 -0.051424 0.576139 Mulliken charges: 1 1 C -0.143430 2 O -0.445090 3 C 0.304038 4 C 0.088845 5 C -0.311017 6 C -0.090259 7 C -0.056878 8 C -0.160833 9 H 0.089531 10 H 0.082916 11 H 0.079845 12 H 0.081182 13 H 0.084518 14 H 0.135423 15 H 0.130604 16 H 0.130605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253203 2 O -0.445090 3 C 0.304038 4 C 0.173363 5 C -0.229835 6 C -0.010414 7 C 0.026038 8 C -0.071302 Electronic spatial extent (au): = 980.0869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8000 Y= 1.0686 Z= 0.0000 Tot= 1.3349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1256 YY= -44.9669 ZZ= -51.6588 XY= 2.9514 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7915 YY= 0.9502 ZZ= -5.7417 XY= 2.9514 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4496 YYY= -1.9379 ZZZ= 0.0000 XYY= -1.6564 XXY= 3.6236 XXZ= 0.0003 XZZ= 8.5877 YZZ= -0.6539 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -840.6997 YYYY= -313.0993 ZZZZ= -67.4194 XXXY= 2.2390 XXXZ= 0.0000 YYYX= -1.4627 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -205.6599 XXZZ= -178.8174 YYZZ= -73.9267 XXYZ= -0.0003 YYXZ= -0.0001 ZZXY= 0.6308 N-N= 3.460473291319D+02 E-N=-1.499595421723D+03 KE= 3.454261298483D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.157836 29.127092 2 O -10.235187 15.955727 3 O -10.227121 15.957784 4 O -10.176547 15.952232 5 O -10.175264 15.952404 6 O -10.173635 15.951898 7 O -10.169594 15.951644 8 O -10.167461 15.952747 9 O -1.071883 2.551343 10 O -0.857238 1.543004 11 O -0.762454 1.662869 12 O -0.751309 1.643419 13 O -0.700698 1.651778 14 O -0.614986 1.481290 15 O -0.595878 1.614323 16 O -0.542835 1.321615 17 O -0.490737 1.470823 18 O -0.485134 1.458451 19 O -0.475321 1.273803 20 O -0.451170 1.248932 21 O -0.429230 1.329702 22 O -0.419397 1.432818 23 O -0.384675 1.084117 24 O -0.372653 1.522439 25 O -0.363731 1.583149 26 O -0.334098 1.849528 27 O -0.327858 1.530724 28 O -0.259261 1.117886 29 O -0.228387 1.539523 30 V -0.016174 1.231617 31 V -0.001667 1.402909 32 V 0.000600 0.336298 33 V 0.014188 0.302128 34 V 0.022355 0.281299 35 V 0.035081 0.410310 36 V 0.039113 0.271057 37 V 0.044339 0.246130 38 V 0.050147 0.319163 39 V 0.069686 0.308499 40 V 0.072540 0.325292 41 V 0.074146 0.247407 42 V 0.087718 0.291696 43 V 0.091530 0.343571 44 V 0.109373 0.379391 45 V 0.115974 0.345905 46 V 0.126777 0.506330 47 V 0.130066 0.312982 48 V 0.133636 0.867924 49 V 0.143077 0.512065 50 V 0.148143 0.725675 51 V 0.152026 0.405513 52 V 0.152133 0.923028 53 V 0.157484 0.677157 54 V 0.176041 0.893853 55 V 0.178888 0.756329 56 V 0.183259 0.509626 57 V 0.197309 0.789985 58 V 0.203220 0.522083 59 V 0.205442 0.685016 60 V 0.209984 0.716006 61 V 0.213862 0.901217 62 V 0.220601 0.787320 63 V 0.226033 0.737587 64 V 0.232374 0.822541 65 V 0.241349 0.692275 66 V 0.243045 0.827069 67 V 0.254351 0.849533 68 V 0.259784 0.457534 69 V 0.270153 0.704468 70 V 0.274464 1.069824 71 V 0.283313 1.097135 72 V 0.311489 1.172761 73 V 0.321065 1.393425 74 V 0.331613 0.734181 75 V 0.348733 1.399699 76 V 0.355384 1.474767 77 V 0.368779 1.204791 78 V 0.382888 0.978519 79 V 0.418027 0.876102 80 V 0.437024 1.475412 81 V 0.469311 1.383112 82 V 0.486921 1.014622 83 V 0.498163 1.769895 84 V 0.515879 1.581202 85 V 0.517810 1.438501 86 V 0.522458 1.509075 87 V 0.530914 1.250481 88 V 0.531308 1.704043 89 V 0.535498 1.411264 90 V 0.552974 1.306258 91 V 0.573208 1.815990 92 V 0.577103 1.417107 93 V 0.586861 1.576992 94 V 0.596293 1.644341 95 V 0.610710 1.353913 96 V 0.618506 1.453078 97 V 0.632755 1.670965 98 V 0.639251 1.461100 99 V 0.646533 1.910452 100 V 0.648154 1.839813 101 V 0.675287 1.524681 102 V 0.680683 1.546695 103 V 0.695044 1.798912 104 V 0.706746 1.994606 105 V 0.724626 1.868181 106 V 0.727187 1.375731 107 V 0.742859 1.935086 108 V 0.769653 1.411726 109 V 0.770205 2.144150 110 V 0.786374 1.478496 111 V 0.790536 2.301835 112 V 0.801949 2.021696 113 V 0.817629 1.640811 114 V 0.829340 1.813954 115 V 0.838824 1.947317 116 V 0.847182 1.429802 117 V 0.850987 2.090511 118 V 0.864604 1.598998 119 V 0.871850 1.676856 120 V 0.891566 1.680915 121 V 0.911223 1.743784 122 V 0.972385 1.980220 123 V 0.999014 1.700242 124 V 1.003185 1.802518 125 V 1.047100 1.741593 126 V 1.052962 1.730399 127 V 1.101850 1.888263 128 V 1.126745 1.759244 129 V 1.147959 2.247583 130 V 1.154305 1.907561 131 V 1.173078 1.771127 132 V 1.192006 2.326407 133 V 1.224664 1.926134 134 V 1.237903 2.231482 135 V 1.243815 1.924916 136 V 1.289961 2.448110 137 V 1.303969 2.694652 138 V 1.308684 2.108183 139 V 1.324184 2.649678 140 V 1.344645 2.569056 141 V 1.351416 2.117378 142 V 1.363475 2.285698 143 V 1.386333 2.595941 144 V 1.406807 2.613587 145 V 1.433875 2.095803 146 V 1.485497 2.475033 147 V 1.509904 2.177609 148 V 1.515228 2.533437 149 V 1.535752 2.748185 150 V 1.566080 2.802196 151 V 1.572864 2.770504 152 V 1.587767 2.822384 153 V 1.628291 2.307207 154 V 1.646874 2.771900 155 V 1.665453 3.009139 156 V 1.672488 2.317101 157 V 1.778381 2.594867 158 V 1.795056 3.575621 159 V 1.803088 2.731113 160 V 1.832300 2.766485 161 V 1.895282 3.002141 162 V 1.912016 2.727605 163 V 1.930769 2.810016 164 V 1.998239 2.678476 165 V 2.053212 2.988280 166 V 2.058681 2.957576 167 V 2.160122 3.914321 168 V 2.160167 3.579883 169 V 2.228210 3.986454 170 V 2.245012 4.206323 171 V 2.247239 3.135979 172 V 2.301914 4.094154 173 V 2.321072 4.004902 174 V 2.347248 4.471950 175 V 2.376613 4.009040 176 V 2.390723 3.142060 177 V 2.409881 4.105810 178 V 2.502978 3.947644 179 V 2.623868 5.399462 180 V 2.634761 4.079172 181 V 2.637465 3.953252 182 V 2.641141 4.894289 183 V 2.661922 3.889980 184 V 2.672314 3.600281 185 V 2.744254 4.188159 186 V 2.752089 4.120049 187 V 2.757256 4.097146 188 V 2.778947 4.096682 189 V 2.798674 4.251965 190 V 2.842067 6.267393 191 V 2.845660 6.243251 192 V 2.853843 6.278889 193 V 2.875940 4.831219 194 V 2.898082 6.140039 195 V 2.980766 5.182690 196 V 2.987108 5.082060 197 V 3.054651 4.684664 198 V 3.059439 5.356523 199 V 3.107485 5.580521 200 V 3.120029 6.113759 201 V 3.132091 4.951063 202 V 3.175502 5.348234 203 V 3.179521 5.520240 204 V 3.222700 5.102363 205 V 3.253756 5.845640 206 V 3.265559 5.010760 207 V 3.278304 5.312265 208 V 3.293140 4.922884 209 V 3.306582 4.938953 210 V 3.320922 5.299097 211 V 3.347956 4.982929 212 V 3.350440 5.899745 213 V 3.382677 6.061267 214 V 3.397499 5.096226 215 V 3.401935 6.100548 216 V 3.440786 5.962147 217 V 3.474509 6.275802 218 V 3.488142 5.930197 219 V 3.560635 6.387111 220 V 3.576640 5.308360 221 V 3.589049 5.317417 222 V 3.595859 6.326162 223 V 3.601322 6.431482 224 V 3.603131 5.353322 225 V 3.627367 5.361996 226 V 3.662542 5.320994 227 V 3.740637 6.409543 228 V 3.749037 6.228871 229 V 3.758535 5.526814 230 V 3.769811 6.251613 231 V 3.825046 6.133424 232 V 3.853871 6.120866 233 V 3.885111 6.396789 234 V 3.915164 6.108977 235 V 3.937324 6.251778 236 V 3.948530 6.285987 237 V 3.957956 6.490280 238 V 3.979534 6.010550 239 V 4.044534 5.938524 240 V 4.128634 6.045586 241 V 4.166286 6.202472 242 V 4.252028 6.363348 243 V 4.446221 6.933970 244 V 4.546262 6.842131 245 V 4.630295 7.049198 246 V 4.810486 7.700078 247 V 4.842153 7.753498 248 V 5.032904 11.807358 249 V 5.269601 8.545650 250 V 5.499877 11.565554 251 V 5.897825 12.095542 252 V 6.982818 10.403636 253 V 7.036767 10.471622 254 V 7.078981 10.508070 255 V 7.443602 10.905899 256 V 7.512391 10.996447 257 V 23.670726 60.276254 258 V 23.987363 60.374673 259 V 24.004358 60.359130 260 V 24.009634 60.362259 261 V 24.108700 60.442898 262 V 24.114294 60.424147 263 V 24.143570 60.405629 264 V 50.047684 123.680999 Total kinetic energy from orbitals= 3.454261298483D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200460/Gau-18687.EIn" output file "/scratch/webmo-13362/200460/Gau-18687.EOu" message file "/scratch/webmo-13362/200460/Gau-18687.EMs" fchk file "/scratch/webmo-13362/200460/Gau-18687.EFC" mat. el file "/scratch/webmo-13362/200460/Gau-18687.EUF" Writing Wrt12E file "/scratch/webmo-13362/200460/Gau-18687.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 34980 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 1996-2017 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: Anisole 180 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22700 2 C 1 s Val( 2s) 1.08526 -0.20437 3 C 1 s Ryd( 3s) 0.00171 0.99875 4 C 1 s Ryd( 4s) 0.00008 13.26970 5 C 1 s Ryd( 5s) 0.00001 7.56077 6 C 1 px Val( 2p) 0.94983 -0.09478 7 C 1 px Ryd( 3p) 0.00197 0.96884 8 C 1 px Ryd( 4p) 0.00023 2.80754 9 C 1 px Ryd( 5p) 0.00008 2.30192 10 C 1 py Val( 2p) 0.97416 -0.08962 11 C 1 py Ryd( 3p) 0.00321 0.77860 12 C 1 py Ryd( 4p) 0.00011 1.18047 13 C 1 py Ryd( 5p) 0.00006 2.11129 14 C 1 pz Val( 2p) 1.18151 -0.11548 15 C 1 pz Ryd( 3p) 0.00027 0.71946 16 C 1 pz Ryd( 4p) 0.00007 1.11417 17 C 1 pz Ryd( 5p) 0.00002 2.02717 18 C 1 dxy Ryd( 3d) 0.00167 2.28598 19 C 1 dxy Ryd( 4d) 0.00006 3.02625 20 C 1 dxz Ryd( 3d) 0.00074 1.66093 21 C 1 dxz Ryd( 4d) 0.00006 2.60290 22 C 1 dyz Ryd( 3d) 0.00177 2.09647 23 C 1 dyz Ryd( 4d) 0.00002 2.81492 24 C 1 dx2y2 Ryd( 3d) 0.00113 1.86027 25 C 1 dx2y2 Ryd( 4d) 0.00009 2.86164 26 C 1 dz2 Ryd( 3d) 0.00108 2.10600 27 C 1 dz2 Ryd( 4d) 0.00004 2.96060 28 O 2 s Cor( 1s) 1.99999 -19.15774 29 O 2 s Val( 2s) 1.59326 -0.70977 30 O 2 s Ryd( 3s) 0.00221 1.81255 31 O 2 s Ryd( 4s) 0.00008 1.71655 32 O 2 s Ryd( 5s) 0.00000 49.00080 33 O 2 px Val( 2p) 1.38513 -0.29112 34 O 2 px Ryd( 3p) 0.00185 1.18347 35 O 2 px Ryd( 4p) 0.00061 1.00903 36 O 2 px Ryd( 5p) 0.00001 5.08642 37 O 2 py Val( 2p) 1.70364 -0.32212 38 O 2 py Ryd( 3p) 0.00388 0.81336 39 O 2 py Ryd( 4p) 0.00038 1.02144 40 O 2 py Ryd( 5p) 0.00002 5.15138 41 O 2 pz Val( 2p) 1.84451 -0.31494 42 O 2 pz Ryd( 3p) 0.00384 0.51537 43 O 2 pz Ryd( 4p) 0.00016 0.88547 44 O 2 pz Ryd( 5p) 0.00000 4.96421 45 O 2 dxy Ryd( 3d) 0.00347 2.33448 46 O 2 dxy Ryd( 4d) 0.00004 7.24219 47 O 2 dxz Ryd( 3d) 0.00041 1.82979 48 O 2 dxz Ryd( 4d) 0.00004 6.96739 49 O 2 dyz Ryd( 3d) 0.00203 1.75368 50 O 2 dyz Ryd( 4d) 0.00002 6.91734 51 O 2 dx2y2 Ryd( 3d) 0.00243 2.12976 52 O 2 dx2y2 Ryd( 4d) 0.00006 7.19366 53 O 2 dz2 Ryd( 3d) 0.00217 1.94421 54 O 2 dz2 Ryd( 4d) 0.00000 6.97939 55 C 3 s Cor( 1s) 1.99999 -10.23507 56 C 3 s Val( 2s) 0.83137 -0.06362 57 C 3 s Ryd( 3s) 0.00101 1.53366 58 C 3 s Ryd( 4s) 0.00024 1.56283 59 C 3 s Ryd( 5s) 0.00001 17.45228 60 C 3 px Val( 2p) 0.77555 0.00474 61 C 3 px Ryd( 3p) 0.00680 1.25104 62 C 3 px Ryd( 4p) 0.00028 1.15845 63 C 3 px Ryd( 5p) 0.00014 3.47788 64 C 3 py Val( 2p) 1.06844 -0.01787 65 C 3 py Ryd( 3p) 0.00528 1.27643 66 C 3 py Ryd( 4p) 0.00044 0.53780 67 C 3 py Ryd( 5p) 0.00019 3.12584 68 C 3 pz Val( 2p) 0.97678 -0.11599 69 C 3 pz Ryd( 3p) 0.00079 0.59173 70 C 3 pz Ryd( 4p) 0.00032 0.30257 71 C 3 pz Ryd( 5p) 0.00002 2.75959 72 C 3 dxy Ryd( 3d) 0.00109 2.91079 73 C 3 dxy Ryd( 4d) 0.00035 3.63532 74 C 3 dxz Ryd( 3d) 0.00137 2.24385 75 C 3 dxz Ryd( 4d) 0.00008 2.41277 76 C 3 dyz Ryd( 3d) 0.00054 2.17746 77 C 3 dyz Ryd( 4d) 0.00004 2.43579 78 C 3 dx2y2 Ryd( 3d) 0.00107 2.85643 79 C 3 dx2y2 Ryd( 4d) 0.00046 3.55574 80 C 3 dz2 Ryd( 3d) 0.00078 2.74391 81 C 3 dz2 Ryd( 4d) 0.00035 3.08205 82 C 4 s Cor( 1s) 1.99999 -10.17355 83 C 4 s Val( 2s) 0.95262 -0.08854 84 C 4 s Ryd( 3s) 0.00118 0.86765 85 C 4 s Ryd( 4s) 0.00014 2.06132 86 C 4 s Ryd( 5s) 0.00001 20.49931 87 C 4 px Val( 2p) 1.12569 -0.03596 88 C 4 px Ryd( 3p) 0.00304 1.10948 89 C 4 px Ryd( 4p) 0.00044 1.05317 90 C 4 px Ryd( 5p) 0.00007 3.34016 91 C 4 py Val( 2p) 1.12377 -0.03406 92 C 4 py Ryd( 3p) 0.00424 1.14054 93 C 4 py Ryd( 4p) 0.00028 0.91138 94 C 4 py Ryd( 5p) 0.00007 3.33710 95 C 4 pz Val( 2p) 1.07587 -0.11563 96 C 4 pz Ryd( 3p) 0.00195 0.48846 97 C 4 pz Ryd( 4p) 0.00050 0.47120 98 C 4 pz Ryd( 5p) 0.00000 2.65960 99 C 4 dxy Ryd( 3d) 0.00073 2.42595 100 C 4 dxy Ryd( 4d) 0.00049 3.73207 101 C 4 dxz Ryd( 3d) 0.00030 1.48390 102 C 4 dxz Ryd( 4d) 0.00007 2.98373 103 C 4 dyz Ryd( 3d) 0.00053 1.49725 104 C 4 dyz Ryd( 4d) 0.00003 2.98069 105 C 4 dx2y2 Ryd( 3d) 0.00099 2.51808 106 C 4 dx2y2 Ryd( 4d) 0.00015 3.74798 107 C 4 dz2 Ryd( 3d) 0.00138 2.07493 108 C 4 dz2 Ryd( 4d) 0.00007 3.41615 109 C 5 s Cor( 1s) 1.99999 -10.17641 110 C 5 s Val( 2s) 0.95238 -0.08653 111 C 5 s Ryd( 3s) 0.00118 1.23997 112 C 5 s Ryd( 4s) 0.00002 4.34652 113 C 5 s Ryd( 5s) 0.00000 16.54304 114 C 5 px Val( 2p) 1.06175 -0.00868 115 C 5 px Ryd( 3p) 0.00377 0.83225 116 C 5 px Ryd( 4p) 0.00021 0.92344 117 C 5 px Ryd( 5p) 0.00008 3.14114 118 C 5 py Val( 2p) 1.16272 -0.03761 119 C 5 py Ryd( 3p) 0.00640 1.26484 120 C 5 py Ryd( 4p) 0.00015 0.65846 121 C 5 py Ryd( 5p) 0.00004 3.47547 122 C 5 pz Val( 2p) 0.98915 -0.10673 123 C 5 pz Ryd( 3p) 0.00109 0.51633 124 C 5 pz Ryd( 4p) 0.00040 0.49212 125 C 5 pz Ryd( 5p) 0.00000 2.59514 126 C 5 dxy Ryd( 3d) 0.00082 2.47030 127 C 5 dxy Ryd( 4d) 0.00028 3.59691 128 C 5 dxz Ryd( 3d) 0.00036 1.65549 129 C 5 dxz Ryd( 4d) 0.00007 2.85480 130 C 5 dyz Ryd( 3d) 0.00034 1.61589 131 C 5 dyz Ryd( 4d) 0.00005 2.78045 132 C 5 dx2y2 Ryd( 3d) 0.00074 2.52869 133 C 5 dx2y2 Ryd( 4d) 0.00042 3.63905 134 C 5 dz2 Ryd( 3d) 0.00124 2.13016 135 C 5 dz2 Ryd( 4d) 0.00011 3.24498 136 C 6 s Cor( 1s) 1.99999 -10.16738 137 C 6 s Val( 2s) 0.95237 -0.08091 138 C 6 s Ryd( 3s) 0.00108 1.43282 139 C 6 s Ryd( 4s) 0.00001 7.81525 140 C 6 s Ryd( 5s) 0.00000 13.90529 141 C 6 px Val( 2p) 1.16746 -0.03656 142 C 6 px Ryd( 3p) 0.00592 1.26071 143 C 6 px Ryd( 4p) 0.00030 0.54500 144 C 6 px Ryd( 5p) 0.00004 3.54841 145 C 6 py Val( 2p) 1.06308 -0.00917 146 C 6 py Ryd( 3p) 0.00408 0.77249 147 C 6 py Ryd( 4p) 0.00033 0.98262 148 C 6 py Ryd( 5p) 0.00010 3.19510 149 C 6 pz Val( 2p) 1.03598 -0.10435 150 C 6 pz Ryd( 3p) 0.00192 0.49542 151 C 6 pz Ryd( 4p) 0.00051 0.44048 152 C 6 pz Ryd( 5p) 0.00000 2.64657 153 C 6 dxy Ryd( 3d) 0.00092 2.43809 154 C 6 dxy Ryd( 4d) 0.00023 3.58892 155 C 6 dxz Ryd( 3d) 0.00037 1.61216 156 C 6 dxz Ryd( 4d) 0.00005 2.79262 157 C 6 dyz Ryd( 3d) 0.00026 1.65241 158 C 6 dyz Ryd( 4d) 0.00006 2.85472 159 C 6 dx2y2 Ryd( 3d) 0.00066 2.50308 160 C 6 dx2y2 Ryd( 4d) 0.00044 3.60035 161 C 6 dz2 Ryd( 3d) 0.00124 2.09823 162 C 6 dz2 Ryd( 4d) 0.00011 3.23117 163 C 7 s Cor( 1s) 1.99999 -10.17514 164 C 7 s Val( 2s) 0.95451 -0.08581 165 C 7 s Ryd( 3s) 0.00098 1.26161 166 C 7 s Ryd( 4s) 0.00001 0.90493 167 C 7 s Ryd( 5s) 0.00000 20.31496 168 C 7 px Val( 2p) 1.10461 -0.01968 169 C 7 px Ryd( 3p) 0.00478 1.04559 170 C 7 px Ryd( 4p) 0.00025 0.47060 171 C 7 px Ryd( 5p) 0.00009 3.43482 172 C 7 py Val( 2p) 1.12205 -0.02485 173 C 7 py Ryd( 3p) 0.00502 1.12482 174 C 7 py Ryd( 4p) 0.00020 0.47122 175 C 7 py Ryd( 5p) 0.00007 3.51678 176 C 7 pz Val( 2p) 0.98826 -0.10576 177 C 7 pz Ryd( 3p) 0.00108 0.52629 178 C 7 pz Ryd( 4p) 0.00049 0.34232 179 C 7 pz Ryd( 5p) 0.00000 2.71803 180 C 7 dxy Ryd( 3d) 0.00061 2.54364 181 C 7 dxy Ryd( 4d) 0.00052 3.64965 182 C 7 dxz Ryd( 3d) 0.00047 1.61511 183 C 7 dxz Ryd( 4d) 0.00005 2.85670 184 C 7 dyz Ryd( 3d) 0.00032 1.60605 185 C 7 dyz Ryd( 4d) 0.00006 2.84476 186 C 7 dx2y2 Ryd( 3d) 0.00097 2.42054 187 C 7 dx2y2 Ryd( 4d) 0.00019 3.61082 188 C 7 dz2 Ryd( 3d) 0.00123 2.10586 189 C 7 dz2 Ryd( 4d) 0.00010 3.26184 190 C 8 s Cor( 1s) 1.99999 -10.16950 191 C 8 s Val( 2s) 0.95442 -0.08409 192 C 8 s Ryd( 3s) 0.00130 1.49264 193 C 8 s Ryd( 4s) 0.00006 4.07986 194 C 8 s Ryd( 5s) 0.00001 17.67313 195 C 8 px Val( 2p) 1.07641 -0.01503 196 C 8 px Ryd( 3p) 0.00467 0.98723 197 C 8 px Ryd( 4p) 0.00035 1.02290 198 C 8 px Ryd( 5p) 0.00010 3.21277 199 C 8 py Val( 2p) 1.15898 -0.04338 200 C 8 py Ryd( 3p) 0.00551 1.31047 201 C 8 py Ryd( 4p) 0.00023 0.58135 202 C 8 py Ryd( 5p) 0.00006 3.56491 203 C 8 pz Val( 2p) 1.03551 -0.10742 204 C 8 pz Ryd( 3p) 0.00139 0.52289 205 C 8 pz Ryd( 4p) 0.00044 0.39977 206 C 8 pz Ryd( 5p) 0.00001 2.68451 207 C 8 dxy Ryd( 3d) 0.00107 2.46481 208 C 8 dxy Ryd( 4d) 0.00033 3.77945 209 C 8 dxz Ryd( 3d) 0.00026 1.45133 210 C 8 dxz Ryd( 4d) 0.00009 3.04753 211 C 8 dyz Ryd( 3d) 0.00060 1.41593 212 C 8 dyz Ryd( 4d) 0.00004 2.99779 213 C 8 dx2y2 Ryd( 3d) 0.00059 2.41115 214 C 8 dx2y2 Ryd( 4d) 0.00038 3.75183 215 C 8 dz2 Ryd( 3d) 0.00144 2.04090 216 C 8 dz2 Ryd( 4d) 0.00008 3.41431 217 H 9 s Val( 1s) 0.78040 0.06649 218 H 9 s Ryd( 2s) 0.00139 0.67483 219 H 9 s Ryd( 3s) 0.00019 2.36800 220 H 9 px Ryd( 2p) 0.00013 2.26141 221 H 9 py Ryd( 2p) 0.00060 2.57713 222 H 9 pz Ryd( 2p) 0.00014 1.82183 223 H 10 s Val( 1s) 0.79251 0.06462 224 H 10 s Ryd( 2s) 0.00097 0.75179 225 H 10 s Ryd( 3s) 0.00010 2.31247 226 H 10 px Ryd( 2p) 0.00032 2.38672 227 H 10 py Ryd( 2p) 0.00040 2.43418 228 H 10 pz Ryd( 2p) 0.00013 1.80713 229 H 11 s Val( 1s) 0.79214 0.06710 230 H 11 s Ryd( 2s) 0.00091 0.73860 231 H 11 s Ryd( 3s) 0.00010 2.28898 232 H 11 px Ryd( 2p) 0.00063 2.60110 233 H 11 py Ryd( 2p) 0.00007 2.22657 234 H 11 pz Ryd( 2p) 0.00015 1.81380 235 H 12 s Val( 1s) 0.79390 0.06206 236 H 12 s Ryd( 2s) 0.00119 0.70153 237 H 12 s Ryd( 3s) 0.00011 2.32751 238 H 12 px Ryd( 2p) 0.00010 2.23661 239 H 12 py Ryd( 2p) 0.00062 2.57017 240 H 12 pz Ryd( 2p) 0.00014 1.80377 241 H 13 s Val( 1s) 0.78683 0.05980 242 H 13 s Ryd( 2s) 0.00101 0.68439 243 H 13 s Ryd( 3s) 0.00016 2.35503 244 H 13 px Ryd( 2p) 0.00029 2.39736 245 H 13 py Ryd( 2p) 0.00041 2.46149 246 H 13 pz Ryd( 2p) 0.00020 1.81795 247 H 14 s Val( 1s) 0.80755 0.02920 248 H 14 s Ryd( 2s) 0.00034 0.51717 249 H 14 s Ryd( 3s) 0.00002 2.29401 250 H 14 px Ryd( 2p) 0.00044 2.55168 251 H 14 py Ryd( 2p) 0.00016 2.06037 252 H 14 pz Ryd( 2p) 0.00006 1.83592 253 H 15 s Val( 1s) 0.82728 0.01465 254 H 15 s Ryd( 2s) 0.00143 0.45632 255 H 15 s Ryd( 3s) 0.00006 2.35382 256 H 15 px Ryd( 2p) 0.00007 1.94829 257 H 15 py Ryd( 2p) 0.00020 2.16811 258 H 15 pz Ryd( 2p) 0.00039 2.38374 259 H 16 s Val( 1s) 0.82728 0.01465 260 H 16 s Ryd( 2s) 0.00143 0.45632 261 H 16 s Ryd( 3s) 0.00006 2.35382 262 H 16 px Ryd( 2p) 0.00007 1.94828 263 H 16 py Ryd( 2p) 0.00020 2.16809 264 H 16 pz Ryd( 2p) 0.00039 2.38377 Population inversion found on atom C 1 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 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.20523 1.99999 4.19076 0.01448 6.20523 O 2 -0.55024 1.99999 6.52654 0.02371 8.55024 C 3 0.32623 1.99999 3.65214 0.02164 5.67377 C 4 -0.29459 1.99999 4.27795 0.01666 6.29459 C 5 -0.18376 1.99999 4.16599 0.01778 6.18376 C 6 -0.23753 1.99999 4.21890 0.01865 6.23753 C 7 -0.18692 1.99999 4.16943 0.01750 6.18692 C 8 -0.24431 1.99999 4.22532 0.01901 6.24431 H 9 0.21717 0.00000 0.78040 0.00243 0.78283 H 10 0.20557 0.00000 0.79251 0.00192 0.79443 H 11 0.20601 0.00000 0.79214 0.00185 0.79399 H 12 0.20395 0.00000 0.79390 0.00216 0.79605 H 13 0.21110 0.00000 0.78683 0.00207 0.78890 H 14 0.19142 0.00000 0.80755 0.00103 0.80858 H 15 0.17057 0.00000 0.82728 0.00215 0.82943 H 16 0.17057 0.00000 0.82728 0.00215 0.82943 ==================================================================== * Total * 0.00000 15.99989 41.83491 0.16520 58.00000 Natural Population --------------------------------------------------------- Core 15.99989 ( 99.9993% of 16) Valence 41.83491 ( 99.6069% of 42) Natural Minimal Basis 57.83480 ( 99.7152% of 58) Natural Rydberg Basis 0.16520 ( 0.2848% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.09)2p( 3.11)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.93)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.83)2p( 2.82)3p( 0.01) C 4 [core]2s( 0.95)2p( 3.33)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.21)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.27)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.21)3p( 0.01) C 8 [core]2s( 0.95)2p( 3.27)3p( 0.01) H 9 1s( 0.78) H 10 1s( 0.79) H 11 1s( 0.79) H 12 1s( 0.79) H 13 1s( 0.79) H 14 1s( 0.81) H 15 1s( 0.83) H 16 1s( 0.83) 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 54.80788 3.19212 8 17 0 4 3 3 2 2 1.88 54.80788 3.19212 8 17 0 4 3 3 3 2 1.84 54.68594 3.31406 8 16 0 5 3 3 4 2 1.70 55.35355 2.64645 8 17 0 4 2 3 5 2 1.69 56.00688 1.99312 8 18 0 3 1 3 6 2 1.66 56.59531 1.40469 8 19 0 2 0 3 7 2 1.65 56.59531 1.40469 8 19 0 2 0 3 8 2 1.61 56.59531 1.40469 8 19 0 2 0 3 9 2 1.66 56.59531 1.40469 8 19 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99989 ( 99.999% of 16) Valence Lewis 40.59542 ( 96.656% of 42) ================== ============================= Total Lewis 56.59531 ( 97.578% of 58) ----------------------------------------------------- Valence non-Lewis 1.31105 ( 2.260% of 58) Rydberg non-Lewis 0.09364 ( 0.161% of 58) ================== ============================= Total non-Lewis 1.40469 ( 2.422% of 58) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) 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 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 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. (1.96377) LP ( 1) O 2 s( 38.34%)p 1.61( 61.55%)d 0.00( 0.10%) 0.0000 0.6189 0.0184 -0.0022 0.0000 0.2098 0.0040 0.0028 0.0004 -0.7559 -0.0118 0.0037 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0164 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0246 -0.0021 0.0128 -0.0001 10. (1.84695) LP ( 2) O 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0077 -0.0062 -0.0011 0.0000 0.0000 -0.0125 0.0004 0.0326 -0.0013 0.0000 0.0000 0.0000 0.0000 11. (1.99254) BD ( 1) C 1- O 2 ( 31.51%) 0.5613* C 1 s( 21.37%)p 3.67( 78.43%)d 0.01( 0.21%) 0.0000 0.4606 -0.0391 -0.0018 -0.0005 -0.6550 0.0171 0.0095 0.0035 -0.5932 0.0543 0.0020 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0360 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0111 0.0057 -0.0236 0.0036 ( 68.49%) 0.8276* O 2 s( 28.20%)p 2.54( 71.59%)d 0.01( 0.21%) 0.0000 0.5304 -0.0255 0.0011 0.0000 0.5970 -0.0291 -0.0049 0.0009 0.5987 0.0074 0.0088 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0314 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0207 0.0003 -0.0264 0.0015 12. (1.99174) BD ( 1) C 1- H 14 ( 59.70%) 0.7727* C 1 s( 25.61%)p 2.90( 74.29%)d 0.00( 0.10%) 0.0000 0.5060 -0.0031 0.0061 -0.0001 0.7459 0.0128 0.0087 0.0032 -0.4315 -0.0077 -0.0009 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0250 0.0009 0.0000 0.0000 0.0000 0.0000 0.0144 0.0033 -0.0104 0.0035 ( 40.30%) 0.6348* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0006 0.0001 -0.0228 0.0113 0.0000 13. (1.99468) BD ( 1) C 1- H 15 ( 59.08%) 0.7686* C 1 s( 26.57%)p 2.76( 73.33%)d 0.00( 0.10%) 0.0000 0.5153 0.0113 -0.0025 0.0002 -0.0725 -0.0158 0.0026 0.0030 0.4780 0.0006 -0.0011 -0.0006 -0.7066 -0.0038 0.0001 0.0009 -0.0063 -0.0011 0.0011 -0.0019 -0.0252 0.0003 -0.0095 -0.0013 0.0157 -0.0015 ( 40.92%) 0.6397* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0042 0.0000 -0.0001 -0.0134 0.0195 14. (1.99468) BD ( 1) C 1- H 16 ( 59.08%) 0.7686* C 1 s( 26.57%)p 2.76( 73.33%)d 0.00( 0.10%) 0.0000 0.5153 0.0113 -0.0025 0.0002 -0.0726 -0.0158 0.0026 0.0030 0.4779 0.0006 -0.0011 -0.0006 0.7066 0.0038 -0.0001 -0.0009 -0.0063 -0.0011 -0.0011 0.0019 0.0252 -0.0003 -0.0095 -0.0013 0.0157 -0.0015 ( 40.92%) 0.6397* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0042 0.0000 -0.0001 -0.0134 -0.0195 15. (1.99175) BD ( 1) O 2- C 3 ( 67.91%) 0.8241* O 2 s( 33.48%)p 1.98( 66.31%)d 0.01( 0.21%) 0.0000 0.5786 -0.0056 0.0019 -0.0001 -0.7719 0.0146 0.0072 0.0001 0.2589 0.0039 -0.0008 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0331 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0195 0.0012 -0.0249 0.0001 ( 32.09%) 0.5665* C 3 s( 24.97%)p 3.00( 74.89%)d 0.01( 0.14%) 0.0000 0.4995 -0.0131 -0.0090 -0.0013 0.8373 0.0296 0.0060 -0.0034 -0.2141 -0.0312 0.0009 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0096 0.0000 0.0000 0.0000 0.0000 0.0270 -0.0070 -0.0185 0.0032 16. (1.97848) BD ( 1) C 3- C 4 ( 50.29%) 0.7091* C 3 s( 38.15%)p 1.62( 61.78%)d 0.00( 0.07%) 0.0000 0.6176 0.0046 0.0027 0.0004 -0.1723 0.0099 -0.0035 0.0002 0.7668 0.0035 0.0066 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0039 -0.0148 -0.0075 ( 49.71%) 0.7051* C 4 s( 34.81%)p 1.87( 65.06%)d 0.00( 0.13%) 0.0000 0.5899 -0.0047 0.0047 0.0007 0.2800 -0.0281 0.0029 -0.0006 -0.7558 0.0046 0.0106 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0211 0.0045 -0.0256 0.0047 17. (1.66564) BD ( 2) C 3- C 4 ( 46.09%) 0.6789* C 3 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 0.0000 0.9996 -0.0148 -0.0095 0.0028 0.0000 0.0000 -0.0140 -0.0052 0.0157 0.0025 0.0000 0.0000 0.0000 0.0000 ( 53.91%) 0.7342* 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 0.0000 0.9994 0.0217 0.0134 0.0006 0.0000 0.0000 -0.0035 0.0002 -0.0210 -0.0001 0.0000 0.0000 0.0000 0.0000 18. (1.97306) BD ( 1) C 3- C 8 ( 50.72%) 0.7122* C 3 s( 36.60%)p 1.73( 63.33%)d 0.00( 0.07%) 0.0000 0.6050 0.0003 0.0018 0.0003 -0.5168 0.0332 -0.0068 -0.0012 -0.6040 -0.0167 -0.0026 0.0002 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0002 -0.0148 -0.0070 ( 49.28%) 0.7020* C 8 s( 34.69%)p 1.88( 65.18%)d 0.00( 0.14%) 0.0000 0.5889 -0.0077 0.0004 0.0005 0.5660 0.0341 -0.0034 0.0007 0.5744 -0.0102 -0.0097 0.0023 0.0000 0.0000 0.0000 0.0000 0.0246 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0001 -0.0262 0.0044 19. (1.97509) BD ( 1) C 4- C 5 ( 50.60%) 0.7113* C 4 s( 36.65%)p 1.73( 63.24%)d 0.00( 0.11%) 0.0000 0.6051 -0.0187 -0.0009 -0.0002 -0.7721 0.0105 0.0062 -0.0015 0.1862 -0.0375 0.0061 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0054 0.0000 0.0000 0.0000 0.0000 0.0202 -0.0062 -0.0240 0.0045 ( 49.40%) 0.7029* C 5 s( 35.80%)p 1.79( 64.08%)d 0.00( 0.12%) 0.0000 0.5982 -0.0137 0.0008 -0.0004 0.7862 0.0249 -0.0069 0.0024 -0.1440 0.0348 0.0066 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0006 0.0000 0.0000 0.0000 0.0000 0.0181 -0.0068 -0.0246 -0.0069 20. (1.97725) BD ( 1) C 4- H 13 ( 60.61%) 0.7785* C 4 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) 0.0000 0.5328 0.0193 -0.0040 -0.0003 0.5685 0.0089 -0.0060 -0.0011 0.6260 -0.0034 -0.0042 0.0011 0.0000 0.0000 0.0000 0.0000 0.0152 -0.0073 0.0000 0.0000 0.0000 0.0000 0.0006 0.0016 -0.0139 0.0018 ( 39.39%) 0.6276* H 13 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0011 -0.0012 -0.0154 -0.0193 0.0000 21. (1.97926) BD ( 1) C 5- C 6 ( 50.19%) 0.7084* C 5 s( 36.49%)p 1.74( 63.40%)d 0.00( 0.11%) 0.0000 0.6040 -0.0122 -0.0010 0.0005 -0.5624 -0.0391 -0.0002 -0.0009 -0.5621 0.0133 0.0090 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0211 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0017 -0.0228 -0.0058 ( 49.81%) 0.7058* C 6 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.12%) 0.0000 0.5996 -0.0128 -0.0004 0.0000 0.5189 -0.0141 0.0115 0.0022 0.6065 0.0409 -0.0015 0.0017 0.0000 0.0000 0.0000 0.0000 0.0224 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0028 0.0026 -0.0238 -0.0060 22. (1.69068) BD ( 2) C 5- C 6 ( 48.25%) 0.6946* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9995 -0.0189 0.0163 -0.0015 0.0000 0.0000 -0.0036 0.0034 -0.0165 0.0025 0.0000 0.0000 0.0000 0.0000 ( 51.75%) 0.7194* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9994 -0.0230 -0.0171 -0.0008 0.0000 0.0000 0.0161 -0.0021 0.0034 -0.0030 0.0000 0.0000 0.0000 0.0000 23. (1.98055) BD ( 1) C 5- H 12 ( 60.31%) 0.7766* C 5 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.05%) 0.0000 0.5249 0.0222 0.0003 0.0000 -0.2497 0.0021 0.0009 0.0003 0.8130 -0.0131 -0.0030 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0089 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0052 -0.0116 -0.0013 ( 39.69%) 0.6300* H 12 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0006 -0.0011 0.0075 -0.0244 0.0000 24. (1.97880) BD ( 1) C 6- C 7 ( 49.87%) 0.7062* C 6 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.12%) 0.0000 0.5970 -0.0123 0.0000 -0.0001 0.2124 -0.0309 0.0103 0.0014 -0.7714 -0.0308 0.0067 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0064 -0.0240 -0.0062 ( 50.13%) 0.7080* C 7 s( 36.13%)p 1.76( 63.76%)d 0.00( 0.11%) 0.0000 0.6010 -0.0127 0.0000 0.0000 -0.2741 -0.0418 0.0026 -0.0001 0.7487 0.0047 0.0103 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0038 -0.0234 -0.0058 25. (1.98069) BD ( 1) C 6- H 11 ( 60.41%) 0.7772* C 6 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.04%) 0.0000 0.5312 0.0214 0.0004 0.0001 -0.8267 0.0106 -0.0041 0.0019 0.1829 -0.0023 -0.0010 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0070 0.0026 0.0000 0.0000 0.0000 0.0000 0.0145 -0.0057 -0.0112 -0.0010 ( 39.59%) 0.6292* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0001 -0.0011 0.0243 -0.0054 0.0000 26. (1.97680) BD ( 1) C 7- C 8 ( 49.61%) 0.7043* C 7 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.12%) 0.0000 0.5998 -0.0106 -0.0005 0.0004 0.7731 0.0087 0.0115 0.0028 -0.1983 -0.0410 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0050 0.0000 0.0000 0.0000 0.0000 0.0223 -0.0049 -0.0241 -0.0058 ( 50.39%) 0.7099* C 8 s( 36.89%)p 1.71( 63.00%)d 0.00( 0.11%) 0.0000 0.6071 -0.0183 0.0004 -0.0003 -0.7791 -0.0250 0.0054 -0.0016 0.1455 -0.0334 -0.0089 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0020 0.0000 0.0000 0.0000 0.0000 0.0148 -0.0088 -0.0236 0.0037 27. (1.70442) BD ( 2) C 7- C 8 ( 48.28%) 0.6949* 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 0.9994 -0.0222 -0.0176 0.0001 0.0000 0.0000 0.0186 -0.0026 0.0058 0.0020 0.0000 0.0000 0.0000 0.0000 ( 51.72%) 0.7191* 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 0.9994 -0.0210 0.0185 0.0001 0.0000 0.0000 -0.0104 0.0050 0.0171 0.0013 0.0000 0.0000 0.0000 0.0000 28. (1.98060) BD ( 1) C 7- H 10 ( 60.38%) 0.7770* C 7 s( 27.75%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0000 0.5264 0.0201 0.0007 -0.0003 -0.5696 0.0078 -0.0018 0.0012 -0.6305 0.0094 -0.0024 0.0014 0.0000 0.0000 0.0000 0.0000 0.0161 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0005 -0.0113 -0.0009 ( 39.62%) 0.6295* H 10 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0005 -0.0011 0.0169 0.0192 0.0000 29. (1.97797) BD ( 1) C 8- H 9 ( 60.93%) 0.7806* C 8 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) 0.0000 0.5316 0.0217 -0.0008 -0.0002 0.2637 -0.0056 -0.0028 -0.0019 -0.8043 0.0068 0.0031 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0097 0.0048 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0064 -0.0128 0.0010 ( 39.07%) 0.6251* H 9 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0011 -0.0012 -0.0090 0.0239 0.0000 ---------------- non-Lewis ---------------------------------------------------- 30. (0.00862) BD*( 1) C 1- O 2 ( 68.49%) 0.8276* C 1 s( 21.37%)p 3.67( 78.43%)d 0.01( 0.21%) 0.0000 0.4606 -0.0391 -0.0018 -0.0005 -0.6550 0.0171 0.0095 0.0035 -0.5932 0.0543 0.0020 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0360 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0111 0.0057 -0.0236 0.0036 ( 31.51%) -0.5613* O 2 s( 28.20%)p 2.54( 71.59%)d 0.01( 0.21%) 0.0000 0.5304 -0.0255 0.0011 0.0000 0.5970 -0.0291 -0.0049 0.0009 0.5987 0.0074 0.0088 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0314 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0207 0.0003 -0.0264 0.0015 31. (0.00915) BD*( 1) C 1- H 14 ( 40.30%) 0.6348* C 1 s( 25.61%)p 2.90( 74.29%)d 0.00( 0.10%) 0.0000 -0.5060 0.0031 -0.0061 0.0001 -0.7459 -0.0128 -0.0087 -0.0032 0.4315 0.0077 0.0009 0.0011 0.0000 0.0000 0.0000 0.0000 0.0250 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0033 0.0104 -0.0035 ( 59.70%) -0.7727* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0006 -0.0001 0.0228 -0.0113 0.0000 32. (0.01952) BD*( 1) C 1- H 15 ( 40.92%) 0.6397* C 1 s( 26.57%)p 2.76( 73.33%)d 0.00( 0.10%) 0.0000 -0.5153 -0.0113 0.0025 -0.0002 0.0725 0.0158 -0.0026 -0.0030 -0.4780 -0.0006 0.0011 0.0006 0.7066 0.0038 -0.0001 -0.0009 0.0063 0.0011 -0.0011 0.0019 0.0252 -0.0003 0.0095 0.0013 -0.0157 0.0015 ( 59.08%) -0.7686* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0042 0.0000 0.0001 0.0134 -0.0195 33. (0.01952) BD*( 1) C 1- H 16 ( 40.92%) 0.6397* C 1 s( 26.57%)p 2.76( 73.33%)d 0.00( 0.10%) 0.0000 -0.5153 -0.0113 0.0025 -0.0002 0.0726 0.0158 -0.0026 -0.0030 -0.4779 -0.0006 0.0011 0.0006 -0.7066 -0.0038 0.0001 0.0009 0.0063 0.0011 0.0011 -0.0019 -0.0252 0.0003 0.0095 0.0013 -0.0157 0.0015 ( 59.08%) -0.7686* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0042 0.0000 0.0001 0.0134 0.0195 34. (0.03004) BD*( 1) O 2- C 3 ( 32.09%) 0.5665* O 2 s( 33.48%)p 1.98( 66.31%)d 0.01( 0.21%) 0.0000 -0.5786 0.0056 -0.0019 0.0001 0.7719 -0.0146 -0.0072 -0.0001 -0.2589 -0.0039 0.0008 0.0019 0.0000 0.0000 0.0000 0.0000 0.0331 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0012 0.0249 -0.0001 ( 67.91%) -0.8241* C 3 s( 24.97%)p 3.00( 74.89%)d 0.01( 0.14%) 0.0000 -0.4995 0.0131 0.0090 0.0013 -0.8373 -0.0296 -0.0060 0.0034 0.2141 0.0312 -0.0009 0.0028 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0096 0.0000 0.0000 0.0000 0.0000 -0.0270 0.0070 0.0185 -0.0032 35. (0.02850) BD*( 1) C 3- C 4 ( 49.71%) 0.7051* C 3 s( 38.15%)p 1.62( 61.78%)d 0.00( 0.07%) 0.0000 0.6176 0.0046 0.0027 0.0004 -0.1723 0.0099 -0.0035 0.0002 0.7668 0.0035 0.0066 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0039 -0.0148 -0.0075 ( 50.29%) -0.7091* C 4 s( 34.81%)p 1.87( 65.06%)d 0.00( 0.13%) 0.0000 0.5899 -0.0047 0.0047 0.0007 0.2800 -0.0281 0.0029 -0.0006 -0.7558 0.0046 0.0106 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0211 0.0045 -0.0256 0.0047 36. (0.38869) BD*( 2) C 3- C 4 ( 53.91%) 0.7342* C 3 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 0.0000 0.9996 -0.0148 -0.0095 0.0028 0.0000 0.0000 -0.0140 -0.0052 0.0157 0.0025 0.0000 0.0000 0.0000 0.0000 ( 46.09%) -0.6789* 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 0.0000 0.9994 0.0217 0.0134 0.0006 0.0000 0.0000 -0.0035 0.0002 -0.0210 -0.0001 0.0000 0.0000 0.0000 0.0000 37. (0.02236) BD*( 1) C 3- C 8 ( 49.28%) 0.7020* C 3 s( 36.60%)p 1.73( 63.33%)d 0.00( 0.07%) 0.0000 0.6050 0.0003 0.0018 0.0003 -0.5168 0.0332 -0.0068 -0.0012 -0.6040 -0.0167 -0.0026 0.0002 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0002 -0.0148 -0.0070 ( 50.72%) -0.7122* C 8 s( 34.69%)p 1.88( 65.18%)d 0.00( 0.14%) 0.0000 0.5889 -0.0077 0.0004 0.0005 0.5660 0.0341 -0.0034 0.0007 0.5744 -0.0102 -0.0097 0.0023 0.0000 0.0000 0.0000 0.0000 0.0246 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0001 -0.0262 0.0044 38. (0.01408) BD*( 1) C 4- C 5 ( 49.40%) 0.7029* C 4 s( 36.65%)p 1.73( 63.24%)d 0.00( 0.11%) 0.0000 -0.6051 0.0187 0.0009 0.0002 0.7721 -0.0105 -0.0062 0.0015 -0.1862 0.0375 -0.0061 0.0002 0.0000 0.0000 0.0000 0.0000 0.0023 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0202 0.0062 0.0240 -0.0045 ( 50.60%) -0.7113* C 5 s( 35.80%)p 1.79( 64.08%)d 0.00( 0.12%) 0.0000 -0.5982 0.0137 -0.0008 0.0004 -0.7862 -0.0249 0.0069 -0.0024 0.1440 -0.0348 -0.0066 0.0013 0.0000 0.0000 0.0000 0.0000 0.0130 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0068 0.0246 0.0069 39. (0.01411) BD*( 1) C 4- H 13 ( 39.39%) 0.6276* C 4 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) 0.0000 -0.5328 -0.0193 0.0040 0.0003 -0.5685 -0.0089 0.0060 0.0011 -0.6260 0.0034 0.0042 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0073 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0016 0.0139 -0.0018 ( 60.61%) -0.7785* H 13 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 0.0012 0.0154 0.0193 0.0000 40. (0.01504) BD*( 1) C 5- C 6 ( 49.81%) 0.7058* C 5 s( 36.49%)p 1.74( 63.40%)d 0.00( 0.11%) 0.0000 0.6040 -0.0122 -0.0010 0.0005 -0.5624 -0.0391 -0.0002 -0.0009 -0.5621 0.0133 0.0090 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0211 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0017 -0.0228 -0.0058 ( 50.19%) -0.7084* C 6 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.12%) 0.0000 0.5996 -0.0128 -0.0004 0.0000 0.5189 -0.0141 0.0115 0.0022 0.6065 0.0409 -0.0015 0.0017 0.0000 0.0000 0.0000 0.0000 0.0224 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0028 0.0026 -0.0238 -0.0060 41. (0.33652) BD*( 2) C 5- C 6 ( 51.75%) 0.7194* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9995 -0.0189 0.0163 -0.0015 0.0000 0.0000 -0.0036 0.0034 -0.0165 0.0025 0.0000 0.0000 0.0000 0.0000 ( 48.25%) -0.6946* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9994 -0.0230 -0.0171 -0.0008 0.0000 0.0000 0.0161 -0.0021 0.0034 -0.0030 0.0000 0.0000 0.0000 0.0000 42. (0.01399) BD*( 1) C 5- H 12 ( 39.69%) 0.6300* C 5 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.05%) 0.0000 -0.5249 -0.0222 -0.0003 0.0000 0.2497 -0.0021 -0.0009 -0.0003 -0.8130 0.0131 0.0030 0.0013 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0139 -0.0052 0.0116 0.0013 ( 60.31%) -0.7766* H 12 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0006 0.0011 -0.0075 0.0244 0.0000 43. (0.01546) BD*( 1) C 6- C 7 ( 50.13%) 0.7080* C 6 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.12%) 0.0000 -0.5970 0.0123 0.0000 0.0001 -0.2124 0.0309 -0.0103 -0.0014 0.7714 0.0308 -0.0067 0.0020 0.0000 0.0000 0.0000 0.0000 0.0163 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0064 0.0240 0.0062 ( 49.87%) -0.7062* C 7 s( 36.13%)p 1.76( 63.76%)d 0.00( 0.11%) 0.0000 -0.6010 0.0127 0.0000 0.0000 0.2741 0.0418 -0.0026 0.0001 -0.7487 -0.0047 -0.0103 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0087 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0200 -0.0038 0.0234 0.0058 44. (0.01402) BD*( 1) C 6- H 11 ( 39.59%) 0.6292* C 6 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.04%) 0.0000 -0.5312 -0.0214 -0.0004 -0.0001 0.8267 -0.0106 0.0041 -0.0019 -0.1829 0.0023 0.0010 0.0005 0.0000 0.0000 0.0000 0.0000 0.0070 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0145 0.0057 0.0112 0.0010 ( 60.41%) -0.7772* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0001 0.0011 -0.0243 0.0054 0.0000 45. (0.01285) BD*( 1) C 7- C 8 ( 50.39%) 0.7099* C 7 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.12%) 0.0000 -0.5998 0.0106 0.0005 -0.0004 -0.7731 -0.0087 -0.0115 -0.0028 0.1983 0.0410 -0.0035 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0053 -0.0050 0.0000 0.0000 0.0000 0.0000 -0.0223 0.0049 0.0241 0.0058 ( 49.61%) -0.7043* C 8 s( 36.89%)p 1.71( 63.00%)d 0.00( 0.11%) 0.0000 -0.6071 0.0183 -0.0004 0.0003 0.7791 0.0250 -0.0054 0.0016 -0.1455 0.0334 0.0089 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0136 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0148 0.0088 0.0236 -0.0037 46. (0.32158) BD*( 2) C 7- C 8 ( 51.72%) 0.7191* 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 0.9994 -0.0222 -0.0176 0.0001 0.0000 0.0000 0.0186 -0.0026 0.0058 0.0020 0.0000 0.0000 0.0000 0.0000 ( 48.28%) -0.6949* 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 0.9994 -0.0210 0.0185 0.0001 0.0000 0.0000 -0.0104 0.0050 0.0171 0.0013 0.0000 0.0000 0.0000 0.0000 47. (0.01376) BD*( 1) C 7- H 10 ( 39.62%) 0.6295* C 7 s( 27.75%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0000 -0.5264 -0.0201 -0.0007 0.0003 0.5696 -0.0078 0.0018 -0.0012 0.6305 -0.0094 0.0024 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0161 0.0066 0.0000 0.0000 0.0000 0.0000 0.0022 -0.0005 0.0113 0.0009 ( 60.38%) -0.7770* H 10 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0005 0.0011 -0.0169 -0.0192 0.0000 48. (0.01324) BD*( 1) C 8- H 9 ( 39.07%) 0.6251* C 8 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) 0.0000 -0.5316 -0.0217 0.0008 0.0002 -0.2637 0.0056 0.0028 0.0019 0.8043 -0.0068 -0.0031 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0097 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0100 -0.0064 0.0128 -0.0010 ( 60.93%) -0.7806* H 9 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0011 0.0012 0.0090 -0.0239 0.0000 49. (0.00238) RY ( 1) C 1 s( 22.93%)p 2.22( 50.93%)d 1.14( 26.15%) 0.0000 0.0135 0.4769 0.0341 -0.0230 -0.0230 -0.5677 -0.0574 -0.0834 -0.0583 -0.3641 0.1664 -0.1121 0.0000 0.0000 0.0000 0.0000 0.0061 -0.0127 0.0000 0.0000 0.0000 0.0000 -0.4951 -0.1116 0.0552 -0.0250 50. (0.00143) RY ( 2) C 1 s( 0.22%)p99.99( 95.00%)d21.40( 4.78%) 0.0000 -0.0189 0.0203 -0.0224 0.0311 0.0397 -0.4633 -0.0356 0.1116 0.0053 0.8413 -0.1078 -0.0257 0.0000 0.0000 0.0000 0.0000 0.1218 0.0575 0.0000 0.0000 0.0000 0.0000 -0.1262 0.0659 0.0870 0.0427 51. (0.00131) RY ( 3) C 1 s( 0.00%)p 1.00( 8.26%)d11.11( 91.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0203 0.1428 0.2252 -0.1051 0.0000 0.0000 0.7452 0.1837 0.5630 -0.1068 0.0000 0.0000 0.0000 0.0000 52. (0.00025) RY ( 4) C 1 s( 0.00%)p 1.00( 87.43%)d 0.14( 12.57%) 0.0000 0.0000 -0.0002 0.0007 0.0002 0.0001 0.0015 -0.0012 -0.0001 0.0000 0.0003 0.0005 -0.0009 0.0063 0.9218 -0.0312 -0.1539 0.0008 0.0001 0.0260 0.0928 -0.3305 -0.0844 -0.0017 0.0007 0.0006 0.0001 53. (0.00024) RY ( 5) C 1 s( 5.57%)p 8.91( 49.59%)d 8.06( 44.84%) 0.0000 0.0038 -0.0448 0.2211 0.0689 0.0165 0.4870 -0.3692 -0.0429 0.0061 0.1158 0.1698 -0.2794 0.0000 -0.0029 0.0001 0.0005 0.2574 0.0257 -0.0001 -0.0003 0.0011 0.0003 -0.5363 0.2360 0.1932 0.0294 54. (0.00013) RY ( 6) C 1 s( 10.19%)p 1.82( 18.59%)d 6.99( 71.22%) 0.0000 0.0010 0.3172 0.0020 0.0359 0.0149 0.1106 0.3656 -0.0644 0.0007 -0.0037 0.1864 0.0295 0.0000 0.0001 0.0000 0.0000 0.6334 0.2187 0.0000 0.0000 0.0000 0.0000 0.2569 -0.1382 0.3088 0.2875 55. (0.00002) RY ( 7) C 1 s( 0.00%)p 1.00( 11.87%)d 7.42( 88.13%) 56. (0.00002) RY ( 8) C 1 s( 7.98%)p 5.18( 41.31%)d 6.35( 50.71%) 57. (0.00001) RY ( 9) C 1 s( 35.37%)p 1.45( 51.36%)d 0.38( 13.27%) 58. (0.00001) RY (10) C 1 s( 30.53%)p 1.95( 59.43%)d 0.33( 10.04%) 59. (0.00000) RY (11) C 1 s( 7.50%)p 4.06( 30.48%)d 8.27( 62.02%) 60. (0.00000) RY (12) C 1 s( 28.01%)p 1.81( 50.81%)d 0.76( 21.18%) 61. (0.00000) RY (13) C 1 s( 25.19%)p 1.46( 36.77%)d 1.51( 38.05%) 62. (0.00000) RY (14) C 1 s( 0.00%)p 1.00( 50.70%)d 0.97( 49.30%) 63. (0.00000) RY (15) C 1 s( 0.00%)p 1.00( 82.21%)d 0.22( 17.79%) 64. (0.00000) RY (16) C 1 s( 14.09%)p 1.39( 19.62%)d 4.71( 66.29%) 65. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 12.94%)d 6.73( 87.06%) 66. (0.00000) RY (18) C 1 s( 26.53%)p 0.86( 22.86%)d 1.91( 50.61%) 67. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 46.72%)d 1.14( 53.28%) 68. (0.00000) RY (20) C 1 s( 65.08%)p 0.19( 12.28%)d 0.35( 22.64%) 69. (0.00000) RY (21) C 1 s( 16.30%)p 2.85( 46.43%)d 2.29( 37.27%) 70. (0.00000) RY (22) C 1 s( 4.41%)p 3.41( 15.03%)d18.28( 80.56%) 71. (0.00425) RY ( 1) O 2 s( 13.71%)p 6.11( 83.71%)d 0.19( 2.58%) 0.0000 0.0047 0.3604 0.0846 -0.0017 0.0041 0.1100 -0.0733 0.0116 0.0247 -0.9045 -0.0266 -0.0035 0.0000 0.0001 0.0000 0.0000 -0.0473 -0.0572 0.0000 0.0000 0.0000 0.0000 -0.1002 -0.0870 0.0508 0.0114 72. (0.00383) RY ( 2) O 2 s( 0.00%)p 1.00( 98.44%)d 0.02( 1.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0032 0.9859 0.1112 0.0031 0.0000 0.0000 0.0779 -0.0103 -0.0846 -0.0472 0.0000 0.0000 0.0000 0.0000 73. (0.00078) RY ( 3) O 2 s( 6.88%)p10.81( 74.39%)d 2.72( 18.73%) 0.0000 0.0168 0.2538 0.0638 0.0075 -0.0101 0.1462 -0.7025 0.0055 0.0076 0.2412 -0.4125 -0.0212 0.0000 0.0000 0.0000 0.0000 0.1093 0.0423 0.0000 0.0000 0.0000 0.0000 -0.2832 -0.0824 0.2926 -0.0316 74. (0.00031) RY ( 4) O 2 s( 4.68%)p19.52( 91.34%)d 0.85( 3.98%) 0.0000 0.0066 -0.0742 0.2029 0.0077 0.0295 0.8513 0.3709 -0.0029 0.0081 0.0893 -0.2055 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.1026 0.0875 0.0000 0.0000 0.0000 0.0000 -0.1359 -0.0453 0.0070 0.0331 75. (0.00025) RY ( 5) O 2 s( 4.73%)p13.92( 65.89%)d 6.21( 29.38%) 0.0000 0.0091 0.1999 0.0841 0.0139 0.0189 -0.3665 0.3632 0.0369 0.0004 0.0675 -0.6216 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.4725 -0.1665 0.0000 0.0000 0.0000 0.0000 -0.0994 0.1627 0.0806 0.0021 76. (0.00015) RY ( 6) O 2 s( 0.00%)p 1.00( 4.94%)d19.26( 95.06%) 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 0.0084 -0.0692 0.2079 -0.0361 -0.0001 0.0000 0.8305 0.4870 0.1120 0.1059 0.0000 0.0000 0.0000 0.0000 77. (0.00006) RY ( 7) O 2 s( 9.27%)p 1.81( 16.81%)d 7.97( 73.91%) 78. (0.00006) RY ( 8) O 2 s( 0.00%)p 1.00( 45.71%)d 1.19( 54.29%) 79. (0.00004) RY ( 9) O 2 s( 70.62%)p 0.33( 23.43%)d 0.08( 5.94%) 80. (0.00002) RY (10) O 2 s( 9.80%)p 0.75( 7.36%)d 8.45( 82.84%) 81. (0.00001) RY (11) O 2 s( 0.00%)p 1.00( 44.90%)d 1.23( 55.10%) 82. (0.00001) RY (12) O 2 s( 42.22%)p 0.17( 7.31%)d 1.20( 50.48%) 83. (0.00001) RY (13) O 2 s( 26.03%)p 1.20( 31.28%)d 1.64( 42.69%) 84. (0.00000) RY (14) O 2 s( 2.54%)p14.53( 36.96%)d23.77( 60.49%) 85. (0.00000) RY (15) O 2 s( 6.50%)p11.90( 77.38%)d 2.48( 16.12%) 86. (0.00000) RY (16) O 2 s( 94.67%)p 0.01( 0.76%)d 0.05( 4.58%) 87. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 14.67%)d 5.82( 85.33%) 88. (0.00000) RY (18) O 2 s( 4.34%)p16.63( 72.21%)d 5.40( 23.45%) 89. (0.00000) RY (19) O 2 s( 0.00%)p 1.00( 1.02%)d96.70( 98.98%) 90. (0.00000) RY (20) O 2 s( 0.00%)p 1.00( 90.43%)d 0.11( 9.57%) 91. (0.00000) RY (21) O 2 s( 0.69%)p14.58( 10.07%)d99.99( 89.23%) 92. (0.00000) RY (22) O 2 s( 3.29%)p 0.50( 1.64%)d28.87( 95.07%) 93. (0.00644) RY ( 1) C 3 s( 0.33%)p99.99( 95.15%)d13.58( 4.51%) 0.0000 0.0441 -0.0136 -0.0235 -0.0254 0.0093 -0.7864 -0.0917 -0.0112 -0.0275 0.5630 -0.0072 -0.0822 0.0000 0.0000 0.0000 0.0000 -0.1858 0.0399 0.0000 0.0000 0.0000 0.0000 0.0382 -0.0820 -0.0292 -0.0003 94. (0.00385) RY ( 2) C 3 s( 0.14%)p99.99( 92.12%)d55.23( 7.74%) 0.0000 -0.0010 -0.0119 0.0284 -0.0213 0.0163 0.4978 0.0077 -0.0833 0.0006 0.7730 -0.2608 -0.0250 0.0000 0.0000 0.0000 0.0000 0.2494 -0.1160 0.0000 0.0000 0.0000 0.0000 0.0263 -0.0283 0.0125 -0.0070 95. (0.00189) RY ( 3) C 3 s( 46.18%)p 0.23( 10.48%)d 0.94( 43.34%) 0.0000 0.0097 0.6708 -0.1080 -0.0061 0.0174 0.0857 -0.1365 -0.0597 -0.0161 0.1019 0.2122 -0.1388 0.0000 0.0000 0.0000 0.0000 -0.1999 -0.0289 0.0000 0.0000 0.0000 0.0000 -0.4072 0.2448 0.2740 0.3028 96. (0.00160) RY ( 4) C 3 s( 0.00%)p 1.00( 13.04%)d 6.67( 86.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 -0.2924 -0.2108 0.0184 0.0000 0.0000 0.8621 0.1358 -0.3254 0.0454 0.0000 0.0000 0.0000 0.0000 97. (0.00064) RY ( 5) C 3 s( 0.00%)p 1.00( 9.85%)d 9.15( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.2353 0.2038 -0.0405 0.0000 0.0000 0.4426 0.0401 0.8382 -0.0376 0.0000 0.0000 0.0000 0.0000 98. (0.00049) RY ( 6) C 3 s( 29.96%)p 0.53( 15.99%)d 1.80( 54.05%) 0.0000 0.0025 0.4473 0.3145 -0.0245 0.0057 -0.0728 0.3354 -0.0199 0.0002 -0.0709 -0.1512 0.1174 0.0000 0.0000 0.0000 0.0000 0.1043 -0.0369 0.0000 0.0000 0.0000 0.0000 -0.1316 -0.7113 -0.0704 -0.0012 99. (0.00038) RY ( 7) C 3 s( 0.00%)p 1.00( 76.69%)d 0.30( 23.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0202 0.8624 0.0398 -0.1455 0.0000 -0.0001 0.1937 -0.1846 -0.3428 0.2099 0.0000 0.0000 0.0000 0.0000 100. (0.00034) RY ( 8) C 3 s( 4.49%)p 7.33( 32.90%)d13.94( 62.61%) 0.0000 0.0087 -0.0624 0.1995 -0.0340 0.0073 -0.0954 -0.0878 -0.3778 0.0001 -0.0510 0.0098 0.4084 0.0000 -0.0002 0.0000 0.0000 -0.1044 -0.7695 0.0000 0.0000 0.0001 0.0000 0.0221 0.1104 0.0982 0.0275 101. (0.00021) RY ( 9) C 3 s( 29.28%)p 0.74( 21.70%)d 1.67( 49.02%) 0.0000 -0.0115 0.0699 0.5331 -0.0601 0.0129 0.0433 0.1589 0.2139 -0.0113 0.0928 0.2797 -0.2388 0.0000 0.0000 0.0000 0.0000 -0.1037 -0.1350 0.0000 0.0000 0.0000 0.0000 -0.1868 0.3034 -0.3854 -0.4310 102. (0.00015) RY (10) C 3 s( 4.96%)p10.68( 53.03%)d 8.46( 42.01%) 0.0000 0.0141 0.0501 0.1740 0.1290 -0.0162 -0.0569 0.5672 0.0052 0.0045 -0.0461 -0.2486 -0.3756 0.0000 0.0000 0.0000 0.0000 -0.1381 -0.1115 0.0000 0.0000 0.0000 0.0000 0.4243 0.2505 0.2897 0.2488 103. (0.00009) RY (11) C 3 s( 0.00%)p 1.00( 61.62%)d 0.62( 38.38%) 104. (0.00008) RY (12) C 3 s( 25.42%)p 1.82( 46.33%)d 1.11( 28.25%) 105. (0.00002) RY (13) C 3 s( 13.65%)p 2.49( 33.99%)d 3.84( 52.36%) 106. (0.00002) RY (14) C 3 s( 0.24%)p99.99( 34.39%)d99.99( 65.37%) 107. (0.00001) RY (15) C 3 s( 21.16%)p 1.82( 38.46%)d 1.91( 40.38%) 108. (0.00000) RY (16) C 3 s( 15.04%)p 3.26( 49.03%)d 2.39( 35.93%) 109. (0.00000) RY (17) C 3 s( 65.11%)p 0.30( 19.59%)d 0.23( 15.30%) 110. (0.00000) RY (18) C 3 s( 9.99%)p 1.27( 12.69%)d 7.74( 77.32%) 111. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 53.96%)d 0.85( 46.04%) 112. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 51.42%)d 0.94( 48.58%) 113. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 33.47%)d 1.99( 66.53%) 114. (0.00000) RY (22) C 3 s( 34.31%)p 1.29( 44.14%)d 0.63( 21.55%) 115. (0.00454) RY ( 1) C 4 s( 0.30%)p99.99( 92.47%)d24.52( 7.24%) 0.0000 -0.0177 0.0183 0.0475 0.0072 0.0155 -0.5964 0.0262 -0.0279 0.0100 -0.7468 0.0860 0.0453 0.0000 0.0000 0.0000 0.0000 0.0280 0.2502 0.0000 0.0000 0.0000 0.0000 -0.0203 0.0092 0.0783 -0.0489 116. (0.00150) RY ( 2) C 4 s( 0.00%)p 1.00( 91.74%)d 0.09( 8.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 0.9099 0.2984 0.0070 0.0000 0.0000 0.2314 0.0571 0.1550 0.0422 0.0000 0.0000 0.0000 0.0000 117. (0.00127) RY ( 3) C 4 s( 2.06%)p45.85( 94.61%)d 1.61( 3.33%) 0.0000 0.0066 0.1431 -0.0102 0.0000 -0.0217 -0.6979 0.3360 0.1445 0.0255 0.5167 -0.1939 0.1400 0.0000 0.0000 0.0000 0.0000 -0.1312 -0.0635 0.0000 0.0000 0.0000 0.0000 0.0758 -0.0553 -0.0512 0.0241 118. (0.00064) RY ( 4) C 4 s( 53.43%)p 0.13( 6.69%)d 0.75( 39.88%) 0.0000 0.0050 0.7057 0.1903 0.0097 -0.0112 0.1157 0.0139 0.0487 -0.0073 -0.1983 -0.0671 -0.0831 0.0000 0.0000 0.0000 0.0000 -0.4794 -0.3686 0.0000 0.0000 0.0000 0.0000 -0.0202 0.0950 0.1232 -0.0916 119. (0.00052) RY ( 5) C 4 s( 0.00%)p 1.00( 10.56%)d 8.47( 89.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 -0.1104 0.2966 -0.0732 0.0000 0.0000 -0.4955 0.3077 0.7371 -0.1045 0.0000 0.0000 0.0000 0.0000 120. (0.00028) RY ( 6) C 4 s( 7.00%)p10.52( 73.62%)d 2.77( 19.38%) 0.0000 -0.0009 -0.0089 0.2604 -0.0461 0.0043 0.1830 0.7776 -0.2376 -0.0056 -0.1366 -0.1409 -0.0544 0.0000 0.0000 0.0000 0.0000 0.3027 -0.1265 0.0000 0.0000 0.0000 0.0000 -0.2484 -0.1462 0.0472 0.0298 121. (0.00016) RY ( 7) C 4 s( 28.74%)p 0.70( 20.04%)d 1.78( 51.23%) 0.0000 -0.0036 0.3494 0.4034 -0.0502 -0.0191 0.0396 -0.0357 0.2883 0.0072 0.1640 0.2711 0.1164 0.0000 0.0000 0.0000 0.0000 0.3009 0.4044 0.0000 0.0000 0.0000 0.0000 -0.2885 0.3732 -0.1668 0.0890 122. (0.00013) RY ( 8) C 4 s( 13.19%)p 2.29( 30.23%)d 4.29( 56.58%) 0.0000 0.0105 0.3576 -0.0559 -0.0279 -0.0190 -0.0869 -0.3372 -0.1041 -0.0072 0.1042 -0.2678 -0.2954 0.0000 0.0000 0.0000 0.0000 0.3104 0.1771 0.0000 0.0000 0.0000 0.0000 -0.2883 -0.5817 0.0985 -0.0830 123. (0.00012) RY ( 9) C 4 s( 0.00%)p 1.00( 9.79%)d 9.21( 90.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0192 -0.2144 -0.2209 0.0527 0.0000 0.0000 0.6874 0.3233 0.4402 0.3623 0.0000 0.0000 0.0000 0.0000 124. (0.00004) RY (10) C 4 s( 8.36%)p 3.14( 26.21%)d 7.83( 65.44%) 125. (0.00003) RY (11) C 4 s( 6.04%)p 7.38( 44.56%)d 8.18( 49.40%) 126. (0.00002) RY (12) C 4 s( 38.23%)p 1.01( 38.59%)d 0.61( 23.17%) 127. (0.00001) RY (13) C 4 s( 11.34%)p 3.17( 35.98%)d 4.65( 52.69%) 128. (0.00001) RY (14) C 4 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 129. (0.00001) RY (15) C 4 s( 34.82%)p 1.08( 37.75%)d 0.79( 27.43%) 130. (0.00000) RY (16) C 4 s( 41.12%)p 0.46( 19.08%)d 0.97( 39.79%) 131. (0.00000) RY (17) C 4 s( 5.45%)p 2.96( 16.10%)d14.40( 78.45%) 132. (0.00000) RY (18) C 4 s( 17.31%)p 2.32( 40.21%)d 2.45( 42.47%) 133. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 76.09%)d 0.31( 23.91%) 134. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 82.30%)d 0.22( 17.70%) 135. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 23.88%)d 3.19( 76.12%) 136. (0.00000) RY (22) C 4 s( 32.74%)p 0.73( 24.04%)d 1.32( 43.23%) 137. (0.00587) RY ( 1) C 5 s( 0.07%)p99.99( 93.42%)d91.75( 6.51%) 0.0000 0.0209 0.0045 -0.0128 -0.0094 0.0132 0.2219 0.0423 -0.0269 -0.0280 -0.9378 -0.0078 0.0450 0.0000 0.0000 0.0000 0.0000 -0.0028 0.1349 0.0000 0.0000 0.0000 0.0000 0.0021 0.2012 -0.0640 -0.0478 138. (0.00177) RY ( 2) C 5 s( 0.64%)p99.99( 98.75%)d 0.95( 0.61%) 0.0000 -0.0011 0.0793 -0.0020 0.0111 0.0416 -0.9219 -0.2396 -0.1385 0.0105 -0.2339 -0.0529 -0.0410 0.0000 0.0000 0.0000 0.0000 -0.0449 0.0237 0.0000 0.0000 0.0000 0.0000 0.0290 -0.0417 0.0253 0.0179 139. (0.00100) RY ( 3) C 5 s( 0.00%)p 1.00( 77.32%)d 0.29( 22.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0168 0.7926 -0.3802 -0.0124 0.0000 0.0000 0.2459 -0.0110 -0.3501 -0.2089 0.0000 0.0000 0.0000 0.0000 140. (0.00050) RY ( 4) C 5 s( 0.00%)p 1.00( 3.62%)d26.62( 96.38%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1669 -0.0886 0.0203 0.0000 0.0000 0.8260 -0.3897 0.3530 -0.0715 0.0000 0.0000 0.0000 0.0000 141. (0.00049) RY ( 5) C 5 s( 50.41%)p 0.07( 3.31%)d 0.92( 46.27%) 0.0000 0.0053 0.7094 -0.0287 -0.0091 0.0014 0.0159 0.0347 -0.0319 -0.0112 0.1087 0.0216 0.1350 0.0000 0.0000 0.0000 0.0000 0.2839 0.1931 0.0001 0.0000 0.0000 0.0000 0.4639 0.3416 0.0762 0.0841 142. (0.00021) RY ( 6) C 5 s( 0.83%)p29.62( 24.57%)d89.93( 74.60%) 0.0000 -0.0007 0.0740 -0.0440 0.0298 -0.0074 0.0276 -0.1847 0.4253 -0.0037 -0.0220 0.0481 0.1644 0.0000 0.0000 0.0000 0.0000 -0.0066 0.6781 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5347 -0.0131 -0.0026 143. (0.00010) RY ( 7) C 5 s( 2.51%)p 8.82( 22.17%)d29.97( 75.32%) 144. (0.00004) RY ( 8) C 5 s( 29.26%)p 0.73( 21.26%)d 1.69( 49.48%) 145. (0.00003) RY ( 9) C 5 s( 27.93%)p 1.97( 54.94%)d 0.61( 17.14%) 146. (0.00003) RY (10) C 5 s( 0.00%)p 1.00( 43.29%)d 1.31( 56.71%) 147. (0.00002) RY (11) C 5 s( 58.42%)p 0.49( 28.34%)d 0.23( 13.23%) 148. (0.00001) RY (12) C 5 s( 0.75%)p35.05( 26.42%)d96.60( 72.82%) 149. (0.00001) RY (13) C 5 s( 10.35%)p 2.04( 21.11%)d 6.62( 68.53%) 150. (0.00000) RY (14) C 5 s( 6.27%)p10.37( 65.04%)d 4.57( 28.69%) 151. (0.00000) RY (15) C 5 s( 8.30%)p 4.08( 33.84%)d 6.97( 57.87%) 152. (0.00000) RY (16) C 5 s( 0.00%)p 1.00( 57.55%)d 0.74( 42.45%) 153. (0.00000) RY (17) C 5 s( 70.55%)p 0.23( 16.53%)d 0.18( 12.92%) 154. (0.00000) RY (18) C 5 s( 16.70%)p 2.66( 44.36%)d 2.33( 38.94%) 155. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 22.39%)d 3.47( 77.61%) 156. (0.00000) RY (20) C 5 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 157. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 95.73%)d 0.04( 4.27%) 158. (0.00000) RY (22) C 5 s( 17.11%)p 2.70( 46.11%)d 2.15( 36.78%) 159. (0.00559) RY ( 1) C 6 s( 0.24%)p99.99( 92.95%)d28.02( 6.80%) 0.0000 -0.0194 0.0419 -0.0145 0.0092 -0.0256 -0.9391 0.0521 0.0498 0.0067 0.2031 0.0195 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0017 -0.1025 0.0000 0.0000 0.0000 0.0000 -0.0045 0.2218 0.0725 0.0554 160. (0.00172) RY ( 2) C 6 s( 0.07%)p99.99( 99.44%)d 7.46( 0.49%) 0.0000 -0.0002 -0.0176 0.0180 -0.0049 0.0091 -0.1977 0.0908 -0.0289 0.0435 -0.9002 -0.3350 -0.1473 0.0000 0.0000 0.0000 0.0000 0.0509 -0.0365 0.0000 0.0000 0.0000 0.0000 0.0272 -0.0141 -0.0055 -0.0053 161. (0.00152) RY ( 3) C 6 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 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 0.0195 0.8608 0.3030 -0.0386 0.0000 0.0000 0.3687 0.1635 -0.0429 -0.0292 0.0000 0.0000 0.0000 0.0000 162. (0.00042) RY ( 4) C 6 s( 45.02%)p 0.06( 2.56%)d 1.16( 52.42%) 0.0000 0.0050 0.6706 -0.0156 -0.0140 0.0094 -0.0656 0.0591 -0.1207 -0.0022 0.0181 -0.0440 0.0295 0.0000 0.0000 0.0000 0.0000 0.2436 0.1720 0.0000 0.0000 0.0000 0.0000 -0.5329 -0.3754 0.0665 0.0765 163. (0.00037) RY ( 5) C 6 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 -0.0203 0.0027 0.0160 0.0000 0.0000 0.1655 -0.1097 0.8848 -0.4206 0.0000 0.0000 0.0000 0.0000 164. (0.00027) RY ( 6) C 6 s( 0.53%)p94.04( 50.05%)d92.87( 49.42%) 0.0000 0.0006 0.0538 -0.0478 0.0123 0.0057 -0.0245 -0.1311 -0.1129 0.0167 -0.1407 0.4796 -0.4688 0.0000 0.0000 0.0000 0.0000 -0.0464 0.6344 0.0000 0.0000 0.0000 0.0000 -0.0160 0.2988 -0.0053 -0.0055 165. (0.00009) RY ( 7) C 6 s( 7.85%)p 3.04( 23.88%)d 8.69( 68.26%) 166. (0.00004) RY ( 8) C 6 s( 37.68%)p 0.36( 13.62%)d 1.29( 48.70%) 167. (0.00003) RY ( 9) C 6 s( 4.15%)p16.80( 69.70%)d 6.31( 26.16%) 168. (0.00001) RY (10) C 6 s( 48.10%)p 0.91( 43.58%)d 0.17( 8.33%) 169. (0.00001) RY (11) C 6 s( 0.16%)p51.48( 8.38%)d99.99( 91.46%) 170. (0.00001) RY (12) C 6 s( 16.85%)p 3.32( 55.91%)d 1.62( 27.24%) 171. (0.00000) RY (13) C 6 s( 0.00%)p 1.00( 61.54%)d 0.63( 38.46%) 172. (0.00000) RY (14) C 6 s( 30.96%)p 1.23( 38.22%)d 1.00( 30.82%) 173. (0.00000) RY (15) C 6 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 174. (0.00000) RY (16) C 6 s( 0.00%)p 1.00( 39.60%)d 1.53( 60.40%) 175. (0.00000) RY (17) C 6 s( 0.00%)p 1.00( 9.47%)d 9.56( 90.53%) 176. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 6.24%)d15.02( 93.76%) 177. (0.00000) RY (19) C 6 s( 4.14%)p 5.40( 22.34%)d17.77( 73.52%) 178. (0.00000) RY (20) C 6 s( 12.35%)p 2.01( 24.78%)d 5.09( 62.87%) 179. (0.00000) RY (21) C 6 s( 76.05%)p 0.10( 7.74%)d 0.21( 16.21%) 180. (0.00000) RY (22) C 6 s( 15.95%)p 2.95( 47.02%)d 2.32( 37.03%) 181. (0.00558) RY ( 1) C 7 s( 0.07%)p99.99( 93.02%)d97.01( 6.91%) 0.0000 0.0210 -0.0090 -0.0078 -0.0113 0.0199 0.6435 -0.0417 -0.0396 0.0216 0.7139 -0.0280 -0.0374 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.2489 0.0000 0.0000 0.0000 0.0000 0.0003 0.0285 -0.0646 -0.0458 182. (0.00168) RY ( 2) C 7 s( 0.01%)p99.99( 99.58%)d29.33( 0.41%) 0.0000 0.0004 0.0048 0.0100 -0.0041 0.0325 -0.7025 0.1676 -0.1454 -0.0280 0.6419 -0.1642 0.1099 0.0000 0.0000 0.0000 0.0000 0.0204 0.0107 0.0000 0.0000 0.0000 0.0000 0.0440 -0.0345 0.0183 0.0098 183. (0.00087) RY ( 3) C 7 s( 0.00%)p 1.00( 78.13%)d 0.28( 21.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.8031 0.3644 -0.0553 0.0000 0.0000 0.1654 0.1680 0.3927 0.0947 0.0000 0.0000 0.0000 0.0000 184. (0.00057) RY ( 4) C 7 s( 0.00%)p 1.00( 2.88%)d33.75( 97.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0506 0.1591 0.0274 0.0000 0.0000 0.8301 -0.1164 -0.4146 0.3111 0.0000 0.0000 0.0000 0.0000 185. (0.00047) RY ( 5) C 7 s( 46.72%)p 0.08( 3.91%)d 1.06( 49.38%) 0.0000 0.0069 0.6779 -0.0818 0.0291 0.0050 -0.0762 -0.0380 -0.0671 0.0086 -0.0726 -0.0653 -0.1330 0.0000 0.0000 0.0000 0.0000 -0.5423 -0.4120 0.0000 0.0000 0.0000 0.0000 0.0792 -0.0078 0.1103 0.1070 186. (0.00026) RY ( 6) C 7 s( 0.06%)p99.99( 40.86%)d99.99( 59.09%) 0.0000 0.0003 0.0168 -0.0097 0.0140 -0.0078 0.0616 0.3447 0.3249 0.0102 -0.0187 -0.3016 -0.2982 0.0000 0.0000 0.0000 0.0000 0.0955 -0.0217 0.0000 0.0000 0.0000 0.0000 0.0062 -0.7622 0.0093 0.0150 187. (0.00008) RY ( 7) C 7 s( 3.63%)p 5.28( 19.17%)d21.25( 77.20%) 188. (0.00005) RY ( 8) C 7 s( 0.00%)p 1.00( 47.61%)d 1.10( 52.39%) 189. (0.00005) RY ( 9) C 7 s( 42.42%)p 0.08( 3.55%)d 1.27( 54.03%) 190. (0.00003) RY (10) C 7 s( 1.14%)p68.37( 77.83%)d18.48( 21.03%) 191. (0.00002) RY (11) C 7 s( 2.91%)p11.32( 32.91%)d22.08( 64.18%) 192. (0.00001) RY (12) C 7 s( 28.40%)p 0.47( 13.40%)d 2.05( 58.20%) 193. (0.00000) RY (13) C 7 s( 28.03%)p 2.04( 57.20%)d 0.53( 14.78%) 194. (0.00000) RY (14) C 7 s( 5.44%)p 6.76( 36.79%)d10.62( 57.78%) 195. (0.00000) RY (15) C 7 s( 0.00%)p 1.00( 97.63%)d 0.02( 2.37%) 196. (0.00000) RY (16) C 7 s( 60.77%)p 0.19( 11.32%)d 0.46( 27.92%) 197. (0.00000) RY (17) C 7 s( 12.67%)p 3.39( 43.00%)d 3.50( 44.33%) 198. (0.00000) RY (18) C 7 s( 42.41%)p 0.56( 23.87%)d 0.79( 33.72%) 199. (0.00000) RY (19) C 7 s( 0.00%)p 1.00( 8.74%)d10.45( 91.26%) 200. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 2.29%)d42.76( 97.71%) 201. (0.00000) RY (21) C 7 s( 25.44%)p 1.72( 43.77%)d 1.21( 30.78%) 202. (0.00000) RY (22) C 7 s( 0.00%)p 1.00( 62.77%)d 0.59( 37.23%) 203. (0.00585) RY ( 1) C 8 s( 0.07%)p99.99( 93.39%)d91.91( 6.54%) 0.0000 -0.0168 0.0177 0.0071 0.0081 -0.0007 0.4996 -0.0050 0.0232 -0.0246 -0.8241 -0.0460 0.0421 0.0000 0.0000 0.0000 0.0000 0.0030 -0.1314 0.0000 0.0000 0.0000 0.0000 -0.0530 -0.1829 0.0922 -0.0580 204. (0.00228) RY ( 2) C 8 s( 0.71%)p99.99( 96.41%)d 4.08( 2.89%) 0.0000 0.0084 0.0680 -0.0486 0.0023 -0.0419 0.8299 0.1807 0.0988 -0.0076 0.4737 0.0791 -0.0214 0.0000 0.0000 0.0000 0.0000 0.0477 0.1500 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.0200 -0.0528 0.0291 205. (0.00104) RY ( 3) C 8 s( 0.00%)p 1.00( 81.64%)d 0.22( 18.36%) 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 0.0166 0.8506 -0.3031 -0.0263 0.0000 0.0000 -0.0423 -0.1024 0.3988 0.1108 0.0000 0.0000 0.0000 0.0000 206. (0.00065) RY ( 4) C 8 s( 52.36%)p 0.08( 4.08%)d 0.83( 43.56%) 0.0000 0.0038 0.7185 0.0857 0.0063 -0.0109 -0.0253 -0.0740 0.0740 0.0102 -0.1154 0.0695 -0.1043 0.0000 0.0000 0.0000 0.0000 0.3515 0.1755 0.0000 0.0000 0.0000 0.0000 0.4291 0.2990 0.0634 -0.0608 207. (0.00041) RY ( 5) C 8 s( 0.00%)p 1.00( 11.12%)d 8.00( 88.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 -0.2248 -0.2187 0.1129 0.0000 0.0000 0.7608 -0.4662 0.2983 -0.0606 0.0000 0.0000 0.0000 0.0000 208. (0.00032) RY ( 6) C 8 s( 2.45%)p26.11( 64.07%)d13.65( 33.48%) 0.0000 -0.0108 0.1138 -0.1066 0.0110 -0.0205 0.0917 -0.7622 0.2034 -0.0039 0.0787 0.0289 -0.0496 0.0000 0.0000 0.0000 0.0000 0.1479 -0.3094 0.0000 0.0000 0.0000 0.0000 -0.2244 -0.0200 -0.3330 0.2358 209. (0.00020) RY ( 7) C 8 s( 2.16%)p19.37( 41.76%)d26.02( 56.08%) 0.0000 -0.0113 -0.0623 0.1119 -0.0709 0.0087 -0.0033 0.2839 0.5035 -0.0079 0.0001 -0.0995 0.2711 0.0000 0.0000 0.0000 0.0000 -0.1807 -0.5039 0.0000 0.0000 0.0000 0.0000 0.3883 0.2122 -0.2529 0.1203 210. (0.00014) RY ( 8) C 8 s( 0.00%)p 1.00( 34.16%)d 1.93( 65.84%) 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 0.0157 0.4304 0.3395 -0.2022 0.0000 0.0000 0.4999 0.1533 -0.4684 -0.4069 0.0000 0.0000 0.0000 0.0000 211. (0.00007) RY ( 9) C 8 s( 38.59%)p 0.88( 33.80%)d 0.72( 27.61%) 212. (0.00003) RY (10) C 8 s( 59.45%)p 0.26( 15.62%)d 0.42( 24.93%) 213. (0.00002) RY (11) C 8 s( 6.92%)p 6.97( 48.18%)d 6.49( 44.90%) 214. (0.00002) RY (12) C 8 s( 12.84%)p 2.24( 28.82%)d 4.54( 58.34%) 215. (0.00001) RY (13) C 8 s( 10.51%)p 4.85( 51.01%)d 3.66( 38.48%) 216. (0.00000) RY (14) C 8 s( 3.21%)p21.51( 68.94%)d 8.69( 27.86%) 217. (0.00000) RY (15) C 8 s( 13.52%)p 2.00( 27.09%)d 4.39( 59.39%) 218. (0.00000) RY (16) C 8 s( 5.28%)p 2.09( 11.05%)d15.85( 83.67%) 219. (0.00000) RY (17) C 8 s( 37.90%)p 1.01( 38.18%)d 0.63( 23.91%) 220. (0.00000) RY (18) C 8 s( 3.74%)p13.25( 49.55%)d12.49( 46.71%) 221. (0.00000) RY (19) C 8 s( 50.42%)p 0.20( 10.17%)d 0.78( 39.42%) 222. (0.00000) RY (20) C 8 s( 0.00%)p 1.00( 11.86%)d 7.43( 88.14%) 223. (0.00000) RY (21) C 8 s( 0.00%)p 1.00( 12.87%)d 6.77( 87.13%) 224. (0.00000) RY (22) C 8 s( 0.00%)p 1.00( 66.45%)d 0.50( 33.55%) 225. (0.00142) RY ( 1) H 9 s( 97.66%)p 0.02( 2.34%) 0.0049 0.9881 -0.0121 0.0824 -0.1289 0.0000 226. (0.00026) RY ( 2) H 9 s( 69.63%)p 0.44( 30.37%) -0.0128 0.0899 0.8295 -0.1111 0.5398 0.0000 227. (0.00014) RY ( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 228. (0.00005) RY ( 4) H 9 s( 0.29%)p99.99( 99.71%) 229. (0.00003) RY ( 5) H 9 s( 32.49%)p 2.08( 67.51%) 230. (0.00102) RY ( 1) H 10 s( 94.18%)p 0.06( 5.82%) 0.0066 0.9703 -0.0164 -0.1671 -0.1739 0.0000 231. (0.00015) RY ( 2) H 10 s( 66.16%)p 0.51( 33.84%) -0.0139 0.1580 0.7978 0.3821 0.4386 0.0000 232. (0.00013) RY ( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 233. (0.00004) RY ( 4) H 10 s( 0.37%)p99.99( 99.63%) 234. (0.00002) RY ( 5) H 10 s( 39.35%)p 1.54( 60.65%) 235. (0.00098) RY ( 1) H 11 s( 92.43%)p 0.08( 7.57%) 0.0069 0.9612 -0.0180 -0.2663 0.0688 0.0000 236. (0.00015) RY ( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 237. (0.00014) RY ( 3) H 11 s( 69.44%)p 0.44( 30.56%) -0.0128 0.1731 0.8150 0.5444 -0.0959 0.0000 238. (0.00004) RY ( 4) H 11 s( 0.09%)p99.99( 99.91%) 239. (0.00002) RY ( 5) H 11 s( 38.10%)p 1.62( 61.90%) 240. (0.00124) RY ( 1) H 12 s( 95.09%)p 0.05( 4.91%) 0.0063 0.9750 -0.0120 -0.0863 0.2041 0.0000 241. (0.00015) RY ( 2) H 12 s( 65.36%)p 0.53( 34.64%) -0.0140 0.1409 0.7960 0.1146 -0.5773 0.0000 242. (0.00014) RY ( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 243. (0.00004) RY ( 4) H 12 s( 0.19%)p99.99( 99.81%) 244. (0.00002) RY ( 5) H 12 s( 39.43%)p 1.54( 60.57%) 245. (0.00103) RY ( 1) H 13 s( 97.93%)p 0.02( 2.07%) 0.0044 0.9895 -0.0141 0.1240 0.0731 0.0000 246. (0.00024) RY ( 2) H 13 s( 61.47%)p 0.63( 38.53%) -0.0143 0.0954 0.7780 -0.3858 -0.4863 0.0000 247. (0.00020) RY ( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 248. (0.00005) RY ( 4) H 13 s( 0.37%)p99.99( 99.63%) 249. (0.00004) RY ( 5) H 13 s( 40.30%)p 1.48( 59.70%) 250. (0.00034) RY ( 1) H 14 s( 99.31%)p 0.01( 0.69%) 0.0025 0.9965 0.0025 0.0488 -0.0671 0.0000 251. (0.00006) RY ( 2) H 14 s( 0.00%)p 1.00(100.00%) 252. (0.00006) RY ( 3) H 14 s( 7.37%)p12.57( 92.63%) 253. (0.00002) RY ( 4) H 14 s( 92.24%)p 0.08( 7.76%) 254. (0.00000) RY ( 5) H 14 s( 1.15%)p86.29( 98.85%) 255. (0.00146) RY ( 1) H 15 s( 99.41%)p 0.01( 0.59%) 0.0034 0.9971 0.0003 0.0459 0.0240 0.0566 256. (0.00010) RY ( 2) H 15 s( 33.94%)p 1.95( 66.06%) 257. (0.00007) RY ( 3) H 15 s( 8.51%)p10.75( 91.49%) 258. (0.00004) RY ( 4) H 15 s( 29.10%)p 2.44( 70.90%) 259. (0.00002) RY ( 5) H 15 s( 29.09%)p 2.44( 70.91%) 260. (0.00146) RY ( 1) H 16 s( 99.41%)p 0.01( 0.59%) 0.0034 0.9971 0.0003 0.0459 0.0240 -0.0565 261. (0.00010) RY ( 2) H 16 s( 33.94%)p 1.95( 66.06%) 262. (0.00007) RY ( 3) H 16 s( 8.51%)p10.75( 91.49%) 263. (0.00004) RY ( 4) H 16 s( 29.10%)p 2.44( 70.90%) 264. (0.00002) RY ( 5) H 16 s( 29.09%)p 2.44( 70.91%) 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 =============================================================================== 9. LP ( 1) O 2 -- -- 90.0 284.7 -- -- -- -- 10. LP ( 2) O 2 -- -- 179.4 113.4 -- -- -- -- 11. BD ( 1) C 1- O 2 90.0 224.6 90.0 223.4 1.2 -- -- -- 13. BD ( 1) C 1- H 15 144.7 95.4 145.6 98.1 1.8 -- -- -- 14. BD ( 1) C 1- H 16 35.3 95.4 34.4 98.1 1.8 -- -- -- 15. BD ( 1) O 2- C 3 90.0 163.0 90.0 160.9 2.1 90.0 344.5 1.5 16. BD ( 1) C 3- C 4 90.0 107.5 90.0 103.6 3.9 90.0 290.0 2.5 17. BD ( 2) C 3- C 4 90.0 107.5 1.3 127.1 88.8 179.0 264.0 89.1 18. BD ( 1) C 3- C 8 90.0 227.3 90.0 230.3 3.0 90.0 45.6 1.7 19. BD ( 1) C 4- C 5 90.0 168.0 90.0 166.4 1.7 90.0 350.0 2.0 21. BD ( 1) C 5- C 6 90.0 227.1 90.0 224.7 2.4 90.0 49.6 2.6 22. BD ( 2) C 5- C 6 90.0 227.1 178.8 244.2 88.9 1.1 24.9 89.0 24. BD ( 1) C 6- C 7 90.0 287.9 90.0 285.3 2.6 90.0 110.4 2.5 26. BD ( 1) C 7- C 8 90.0 347.3 90.0 345.3 2.1 90.0 169.6 2.2 27. BD ( 2) C 7- C 8 90.0 347.3 178.7 4.6 88.8 1.1 144.1 89.0 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 9. LP ( 1) O 2 31. BD*( 1) C 1- H 14 2.97 0.87 0.046 9. LP ( 1) O 2 32. BD*( 1) C 1- H 15 0.77 0.86 0.023 9. LP ( 1) O 2 33. BD*( 1) C 1- H 16 0.77 0.86 0.023 9. LP ( 1) O 2 35. BD*( 1) C 3- C 4 6.61 1.05 0.074 9. LP ( 1) O 2 37. BD*( 1) C 3- C 8 0.98 1.05 0.029 9. LP ( 1) O 2 49. RY ( 1) C 1 1.85 2.00 0.054 9. LP ( 1) O 2 93. RY ( 1) C 3 2.07 1.86 0.056 10. LP ( 2) O 2 32. BD*( 1) C 1- H 15 6.09 0.69 0.058 10. LP ( 2) O 2 33. BD*( 1) C 1- H 16 6.09 0.69 0.058 10. LP ( 2) O 2 36. BD*( 2) C 3- C 4 33.65 0.34 0.096 10. LP ( 2) O 2 51. RY ( 3) C 1 1.31 1.87 0.044 10. LP ( 2) O 2 96. RY ( 4) C 3 1.33 2.07 0.047 10. LP ( 2) O 2 99. RY ( 7) C 3 0.89 1.47 0.032 11. BD ( 1) C 1- O 2 37. BD*( 1) C 3- C 8 2.38 1.30 0.050 11. BD ( 1) C 1- O 2 94. RY ( 2) C 3 2.18 2.31 0.063 12. BD ( 1) C 1- H 14 34. BD*( 1) O 2- C 3 2.81 0.87 0.044 12. BD ( 1) C 1- H 14 73. RY ( 3) O 2 0.52 1.87 0.028 13. BD ( 1) C 1- H 15 72. RY ( 2) O 2 0.70 1.12 0.025 14. BD ( 1) C 1- H 16 72. RY ( 2) O 2 0.70 1.12 0.025 15. BD ( 1) O 2- C 3 38. BD*( 1) C 4- C 5 0.86 1.37 0.031 15. BD ( 1) O 2- C 3 45. BD*( 1) C 7- C 8 1.08 1.38 0.035 15. BD ( 1) O 2- C 3 50. RY ( 2) C 1 1.21 1.76 0.041 15. BD ( 1) O 2- C 3 203. RY ( 1) C 8 0.84 2.19 0.038 16. BD ( 1) C 3- C 4 37. BD*( 1) C 3- C 8 2.74 1.17 0.051 16. BD ( 1) C 3- C 4 38. BD*( 1) C 4- C 5 2.16 1.19 0.045 16. BD ( 1) C 3- C 4 39. BD*( 1) C 4- H 13 0.89 1.05 0.027 16. BD ( 1) C 3- C 4 42. BD*( 1) C 5- H 12 1.97 1.04 0.040 16. BD ( 1) C 3- C 4 48. BD*( 1) C 8- H 9 1.82 1.04 0.039 16. BD ( 1) C 3- C 4 50. RY ( 2) C 1 0.54 1.57 0.026 16. BD ( 1) C 3- C 4 71. RY ( 1) O 2 0.76 1.34 0.028 16. BD ( 1) C 3- C 4 137. RY ( 1) C 5 1.41 1.96 0.047 16. BD ( 1) C 3- C 4 138. RY ( 2) C 5 0.94 1.93 0.038 16. BD ( 1) C 3- C 4 203. RY ( 1) C 8 1.53 2.01 0.050 17. BD ( 2) C 3- C 4 36. BD*( 2) C 3- C 4 0.52 0.28 0.011 17. BD ( 2) C 3- C 4 41. BD*( 2) C 5- C 6 22.18 0.29 0.072 17. BD ( 2) C 3- C 4 46. BD*( 2) C 7- C 8 16.72 0.29 0.063 17. BD ( 2) C 3- C 4 72. RY ( 2) O 2 0.99 0.87 0.026 17. BD ( 2) C 3- C 4 139. RY ( 3) C 5 1.68 0.73 0.031 17. BD ( 2) C 3- C 4 205. RY ( 3) C 8 1.79 0.70 0.032 18. BD ( 1) C 3- C 8 30. BD*( 1) C 1- O 2 2.73 0.88 0.044 18. BD ( 1) C 3- C 8 35. BD*( 1) C 3- C 4 2.62 1.16 0.049 18. BD ( 1) C 3- C 8 39. BD*( 1) C 4- H 13 2.29 1.04 0.043 18. BD ( 1) C 3- C 8 45. BD*( 1) C 7- C 8 1.92 1.19 0.043 18. BD ( 1) C 3- C 8 47. BD*( 1) C 7- H 10 2.07 1.04 0.041 18. BD ( 1) C 3- C 8 48. BD*( 1) C 8- H 9 0.82 1.04 0.026 18. BD ( 1) C 3- C 8 71. RY ( 1) O 2 1.14 1.33 0.035 18. BD ( 1) C 3- C 8 115. RY ( 1) C 4 1.01 1.96 0.040 18. BD ( 1) C 3- C 8 181. RY ( 1) C 7 1.30 1.98 0.045 18. BD ( 1) C 3- C 8 182. RY ( 2) C 7 0.98 1.95 0.039 19. BD ( 1) C 4- C 5 34. BD*( 1) O 2- C 3 4.10 0.96 0.056 19. BD ( 1) C 4- C 5 35. BD*( 1) C 3- C 4 2.26 1.15 0.046 19. BD ( 1) C 4- C 5 39. BD*( 1) C 4- H 13 1.07 1.03 0.030 19. BD ( 1) C 4- C 5 40. BD*( 1) C 5- C 6 2.02 1.18 0.043 19. BD ( 1) C 4- C 5 42. BD*( 1) C 5- H 12 0.69 1.03 0.024 19. BD ( 1) C 4- C 5 44. BD*( 1) C 6- H 11 2.19 1.03 0.042 19. BD ( 1) C 4- C 5 94. RY ( 2) C 3 1.71 2.16 0.054 19. BD ( 1) C 4- C 5 159. RY ( 1) C 6 1.40 1.98 0.047 19. BD ( 1) C 4- C 5 160. RY ( 2) C 6 1.10 1.97 0.041 19. BD ( 1) C 4- C 5 240. RY ( 1) H 12 0.51 1.45 0.024 19. BD ( 1) C 4- C 5 245. RY ( 1) H 13 0.50 1.34 0.023 20. BD ( 1) C 4- H 13 34. BD*( 1) O 2- C 3 1.17 0.85 0.028 20. BD ( 1) C 4- H 13 37. BD*( 1) C 3- C 8 3.42 1.05 0.054 20. BD ( 1) C 4- H 13 38. BD*( 1) C 4- C 5 0.54 1.07 0.021 20. BD ( 1) C 4- H 13 40. BD*( 1) C 5- C 6 3.25 1.08 0.053 20. BD ( 1) C 4- H 13 42. BD*( 1) C 5- H 12 0.67 0.92 0.022 20. BD ( 1) C 4- H 13 93. RY ( 1) C 3 1.20 1.87 0.042 20. BD ( 1) C 4- H 13 137. RY ( 1) C 5 1.26 1.84 0.043 21. BD ( 1) C 5- C 6 38. BD*( 1) C 4- C 5 1.93 1.17 0.042 21. BD ( 1) C 5- C 6 39. BD*( 1) C 4- H 13 2.17 1.03 0.042 21. BD ( 1) C 5- C 6 42. BD*( 1) C 5- H 12 0.82 1.03 0.026 21. BD ( 1) C 5- C 6 43. BD*( 1) C 6- C 7 1.95 1.17 0.043 21. BD ( 1) C 5- C 6 44. BD*( 1) C 6- H 11 0.88 1.03 0.027 21. BD ( 1) C 5- C 6 47. BD*( 1) C 7- H 10 2.26 1.03 0.043 21. BD ( 1) C 5- C 6 115. RY ( 1) C 4 1.62 1.95 0.050 21. BD ( 1) C 5- C 6 117. RY ( 3) C 4 0.91 2.29 0.041 21. BD ( 1) C 5- C 6 181. RY ( 1) C 7 1.40 1.97 0.047 21. BD ( 1) C 5- C 6 182. RY ( 2) C 7 0.95 1.94 0.038 22. BD ( 2) C 5- C 6 36. BD*( 2) C 3- C 4 17.86 0.27 0.062 22. BD ( 2) C 5- C 6 46. BD*( 2) C 7- C 8 21.78 0.28 0.070 22. BD ( 2) C 5- C 6 116. RY ( 2) C 4 1.77 0.61 0.029 22. BD ( 2) C 5- C 6 183. RY ( 3) C 7 1.75 0.71 0.031 23. BD ( 1) C 5- H 12 35. BD*( 1) C 3- C 4 3.37 1.05 0.053 23. BD ( 1) C 5- H 12 39. BD*( 1) C 4- H 13 0.73 0.92 0.023 23. BD ( 1) C 5- H 12 43. BD*( 1) C 6- C 7 3.31 1.06 0.053 23. BD ( 1) C 5- H 12 44. BD*( 1) C 6- H 11 0.74 0.92 0.023 23. BD ( 1) C 5- H 12 115. RY ( 1) C 4 1.14 1.84 0.041 23. BD ( 1) C 5- H 12 159. RY ( 1) C 6 1.28 1.87 0.044 24. BD ( 1) C 6- C 7 40. BD*( 1) C 5- C 6 1.94 1.17 0.043 24. BD ( 1) C 6- C 7 42. BD*( 1) C 5- H 12 2.36 1.02 0.044 24. BD ( 1) C 6- C 7 44. BD*( 1) C 6- H 11 0.82 1.03 0.026 24. BD ( 1) C 6- C 7 45. BD*( 1) C 7- C 8 1.88 1.17 0.042 24. BD ( 1) C 6- C 7 47. BD*( 1) C 7- H 10 0.77 1.02 0.025 24. BD ( 1) C 6- C 7 48. BD*( 1) C 8- H 9 2.32 1.02 0.043 24. BD ( 1) C 6- C 7 137. RY ( 1) C 5 1.28 1.93 0.044 24. BD ( 1) C 6- C 7 138. RY ( 2) C 5 1.07 1.91 0.040 24. BD ( 1) C 6- C 7 203. RY ( 1) C 8 1.02 1.98 0.040 24. BD ( 1) C 6- C 7 204. RY ( 2) C 8 1.60 1.73 0.047 25. BD ( 1) C 6- H 11 38. BD*( 1) C 4- C 5 3.48 1.05 0.054 25. BD ( 1) C 6- H 11 42. BD*( 1) C 5- H 12 0.71 0.91 0.023 25. BD ( 1) C 6- H 11 45. BD*( 1) C 7- C 8 3.22 1.07 0.052 25. BD ( 1) C 6- H 11 47. BD*( 1) C 7- H 10 0.67 0.92 0.022 25. BD ( 1) C 6- H 11 137. RY ( 1) C 5 1.28 1.83 0.043 25. BD ( 1) C 6- H 11 181. RY ( 1) C 7 1.23 1.86 0.043 26. BD ( 1) C 7- C 8 34. BD*( 1) O 2- C 3 3.00 0.96 0.048 26. BD ( 1) C 7- C 8 37. BD*( 1) C 3- C 8 1.90 1.16 0.042 26. BD ( 1) C 7- C 8 43. BD*( 1) C 6- C 7 1.95 1.17 0.043 26. BD ( 1) C 7- C 8 44. BD*( 1) C 6- H 11 2.16 1.03 0.042 26. BD ( 1) C 7- C 8 47. BD*( 1) C 7- H 10 0.73 1.03 0.024 26. BD ( 1) C 7- C 8 48. BD*( 1) C 8- H 9 1.08 1.03 0.030 26. BD ( 1) C 7- C 8 93. RY ( 1) C 3 1.54 1.97 0.049 26. BD ( 1) C 7- C 8 94. RY ( 2) C 3 0.55 2.17 0.031 26. BD ( 1) C 7- C 8 159. RY ( 1) C 6 1.29 1.99 0.045 26. BD ( 1) C 7- C 8 160. RY ( 2) C 6 1.01 1.97 0.040 27. BD ( 2) C 7- C 8 36. BD*( 2) C 3- C 4 23.00 0.28 0.071 27. BD ( 2) C 7- C 8 41. BD*( 2) C 5- C 6 17.82 0.29 0.064 27. BD ( 2) C 7- C 8 99. RY ( 7) C 3 0.55 1.41 0.025 27. BD ( 2) C 7- C 8 161. RY ( 3) C 6 1.37 0.65 0.027 28. BD ( 1) C 7- H 10 37. BD*( 1) C 3- C 8 3.30 1.04 0.052 28. BD ( 1) C 7- H 10 40. BD*( 1) C 5- C 6 3.19 1.07 0.052 28. BD ( 1) C 7- H 10 44. BD*( 1) C 6- H 11 0.70 0.92 0.023 28. BD ( 1) C 7- H 10 48. BD*( 1) C 8- H 9 0.73 0.92 0.023 28. BD ( 1) C 7- H 10 159. RY ( 1) C 6 1.23 1.87 0.043 28. BD ( 1) C 7- H 10 203. RY ( 1) C 8 1.22 1.88 0.043 29. BD ( 1) C 8- H 9 34. BD*( 1) O 2- C 3 1.74 0.84 0.034 29. BD ( 1) C 8- H 9 35. BD*( 1) C 3- C 4 3.82 1.04 0.056 29. BD ( 1) C 8- H 9 43. BD*( 1) C 6- C 7 3.32 1.05 0.053 29. BD ( 1) C 8- H 9 45. BD*( 1) C 7- C 8 0.54 1.07 0.022 29. BD ( 1) C 8- H 9 47. BD*( 1) C 7- H 10 0.73 0.92 0.023 29. BD ( 1) C 8- H 9 93. RY ( 1) C 3 0.68 1.86 0.032 29. BD ( 1) C 8- H 9 101. RY ( 9) C 3 0.52 3.50 0.038 29. BD ( 1) C 8- H 9 181. RY ( 1) C 7 1.16 1.86 0.041 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22700 2. CR ( 1) O 2 1.99999 -19.15774 3. CR ( 1) C 3 1.99999 -10.23507 4. CR ( 1) C 4 1.99999 -10.17355 5. CR ( 1) C 5 1.99999 -10.17641 6. CR ( 1) C 6 1.99999 -10.16738 7. CR ( 1) C 7 1.99999 -10.17514 8. CR ( 1) C 8 1.99999 -10.16950 9. LP ( 1) O 2 1.96377 -0.48510 35(v),31(v),93(v),49(v) 37(v),32(v),33(v) 10. LP ( 2) O 2 1.84695 -0.31658 36(v),32(v),33(v),96(v) 51(v),99(v) 11. BD ( 1) C 1- O 2 1.99254 -0.73604 37(v),94(v) 12. BD ( 1) C 1- H 14 1.99174 -0.50153 34(v),73(v) 13. BD ( 1) C 1- H 15 1.99468 -0.50447 72(v) 14. BD ( 1) C 1- H 16 1.99468 -0.50447 72(v) 15. BD ( 1) O 2- C 3 1.99175 -0.79453 50(v),45(v),38(v),203(v) 16. BD ( 1) C 3- C 4 1.97848 -0.60864 37(g),38(g),42(v),48(v) 203(v),137(v),138(v),39(g) 71(v),50(r) 17. BD ( 2) C 3- C 4 1.66564 -0.25912 41(v),46(v),205(v),139(v) 72(v),36(g) 18. BD ( 1) C 3- C 8 1.97306 -0.59925 30(v),35(g),39(v),47(v) 45(g),181(v),71(v),115(v) 182(v),48(g) 19. BD ( 1) C 4- C 5 1.97509 -0.58999 34(v),35(g),44(v),40(g) 94(v),159(v),160(v),39(g) 42(g),240(v),245(v) 20. BD ( 1) C 4- H 13 1.97725 -0.48862 37(v),40(v),137(v),93(v) 34(v),42(v),38(g) 21. BD ( 1) C 5- C 6 1.97926 -0.58961 47(v),39(v),43(g),38(g) 115(v),181(v),182(v),117(v) 44(g),42(g) 22. BD ( 2) C 5- C 6 1.69068 -0.24839 46(v),36(v),116(v),183(v) 23. BD ( 1) C 5- H 12 1.98055 -0.48043 35(v),43(v),159(v),115(v) 44(v),39(v) 24. BD ( 1) C 6- C 7 1.97880 -0.58566 42(v),48(v),40(g),45(g) 204(v),137(v),138(v),203(v) 44(g),47(g) 25. BD ( 1) C 6- H 11 1.98069 -0.47700 38(v),45(v),137(v),181(v) 42(v),47(v) 26. BD ( 1) C 7- C 8 1.97680 -0.59229 34(v),44(v),43(g),37(g) 93(v),159(v),48(g),160(v) 47(g),94(v) 27. BD ( 2) C 7- C 8 1.70442 -0.25065 36(v),41(v),161(v),99(v) 28. BD ( 1) C 7- H 10 1.98060 -0.47965 37(v),40(v),159(v),203(v) 48(v),44(v) 29. BD ( 1) C 8- H 9 1.97797 -0.47796 35(v),43(v),34(v),181(v) 47(v),93(v),45(g),101(v) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- O 2 0.00862 0.28136 31. BD*( 1) C 1- H 14 0.00915 0.38979 32. BD*( 1) C 1- H 15 0.01952 0.37145 33. BD*( 1) C 1- H 16 0.01952 0.37144 34. BD*( 1) O 2- C 3 0.03004 0.36586 35. BD*( 1) C 3- C 4 0.02850 0.56480 36. BD*( 2) C 3- C 4 0.38869 0.02559 37. BD*( 1) C 3- C 8 0.02236 0.56276 38. BD*( 1) C 4- C 5 0.01408 0.57650 39. BD*( 1) C 4- H 13 0.01411 0.43664 40. BD*( 1) C 5- C 6 0.01504 0.58647 41. BD*( 2) C 5- C 6 0.33652 0.03466 42. BD*( 1) C 5- H 12 0.01399 0.43561 43. BD*( 1) C 6- C 7 0.01546 0.57653 44. BD*( 1) C 6- H 11 0.01402 0.44139 45. BD*( 1) C 7- C 8 0.01285 0.58902 46. BD*( 2) C 7- C 8 0.32158 0.03484 47. BD*( 1) C 7- H 10 0.01376 0.43861 48. BD*( 1) C 8- H 9 0.01324 0.43624 49. RY ( 1) C 1 0.00238 1.50992 50. RY ( 2) C 1 0.00143 0.96310 51. RY ( 3) C 1 0.00131 1.54896 52. RY ( 4) C 1 0.00025 0.71606 53. RY ( 5) C 1 0.00024 2.77598 54. RY ( 6) C 1 0.00013 1.90374 55. RY ( 7) C 1 0.00002 1.88557 56. RY ( 8) C 1 0.00002 2.48435 57. RY ( 9) C 1 0.00001 3.73843 58. RY (10) C 1 0.00001 5.31006 59. RY (11) C 1 0.00000 3.32244 60. RY (12) C 1 0.00000 0.74428 61. RY (13) C 1 0.00000 3.19640 62. RY (14) C 1 0.00000 1.73866 63. RY (15) C 1 0.00000 1.71392 64. RY (16) C 1 0.00000 2.73195 65. RY (17) C 1 0.00000 3.22031 66. RY (18) C 1 0.00000 7.27090 67. RY (19) C 1 0.00000 2.20921 68. RY (20) C 1 0.00000 5.31251 69. RY (21) C 1 0.00000 2.47543 70. RY (22) C 1 0.00000 3.32186 71. RY ( 1) O 2 0.00425 0.72767 72. RY ( 2) O 2 0.00383 0.61537 73. RY ( 3) O 2 0.00078 1.37237 74. RY ( 4) O 2 0.00031 0.95861 75. RY ( 5) O 2 0.00025 1.91455 76. RY ( 6) O 2 0.00015 3.18322 77. RY ( 7) O 2 0.00006 2.86232 78. RY ( 8) O 2 0.00006 2.13631 79. RY ( 9) O 2 0.00004 1.76703 80. RY (10) O 2 0.00002 2.69735 81. RY (11) O 2 0.00001 1.32231 82. RY (12) O 2 0.00001 1.84950 83. RY (13) O 2 0.00001 1.80368 84. RY (14) O 2 0.00000 6.79347 85. RY (15) O 2 0.00000 5.02261 86. RY (16) O 2 0.00000 47.20181 87. RY (17) O 2 0.00000 4.81866 88. RY (18) O 2 0.00000 5.24055 89. RY (19) O 2 0.00000 6.72733 90. RY (20) O 2 0.00000 5.03168 91. RY (21) O 2 0.00000 6.43327 92. RY (22) O 2 0.00000 7.97251 93. RY ( 1) C 3 0.00644 1.37830 94. RY ( 2) C 3 0.00385 1.57497 95. RY ( 3) C 3 0.00189 1.77039 96. RY ( 4) C 3 0.00160 1.75207 97. RY ( 5) C 3 0.00064 2.02335 98. RY ( 6) C 3 0.00049 2.49663 99. RY ( 7) C 3 0.00038 1.15773 100. RY ( 8) C 3 0.00034 3.62043 101. RY ( 9) C 3 0.00021 3.02008 102. RY (10) C 3 0.00015 2.41218 103. RY (11) C 3 0.00009 1.24172 104. RY (12) C 3 0.00008 2.83286 105. RY (13) C 3 0.00002 2.55624 106. RY (14) C 3 0.00002 2.75632 107. RY (15) C 3 0.00001 1.91030 108. RY (16) C 3 0.00000 2.61805 109. RY (17) C 3 0.00000 11.53325 110. RY (18) C 3 0.00000 4.01098 111. RY (19) C 3 0.00000 2.10107 112. RY (20) C 3 0.00000 2.36308 113. RY (21) C 3 0.00000 2.28524 114. RY (22) C 3 0.00000 5.65347 115. RY ( 1) C 4 0.00454 1.36186 116. RY ( 2) C 4 0.00150 0.36289 117. RY ( 3) C 4 0.00127 1.70339 118. RY ( 4) C 4 0.00064 1.32420 119. RY ( 5) C 4 0.00052 1.99159 120. RY ( 6) C 4 0.00028 1.09539 121. RY ( 7) C 4 0.00016 2.18779 122. RY ( 8) C 4 0.00013 2.08703 123. RY ( 9) C 4 0.00012 0.98341 124. RY (10) C 4 0.00004 4.00808 125. RY (11) C 4 0.00003 2.15971 126. RY (12) C 4 0.00002 2.12177 127. RY (13) C 4 0.00001 2.52816 128. RY (14) C 4 0.00001 2.45887 129. RY (15) C 4 0.00001 3.55816 130. RY (16) C 4 0.00000 8.54772 131. RY (17) C 4 0.00000 4.29904 132. RY (18) C 4 0.00000 5.40656 133. RY (19) C 4 0.00000 2.46763 134. RY (20) C 4 0.00000 1.09919 135. RY (21) C 4 0.00000 3.20263 136. RY (22) C 4 0.00000 9.82727 137. RY ( 1) C 5 0.00587 1.34894 138. RY ( 2) C 5 0.00177 1.31977 139. RY ( 3) C 5 0.00100 0.46866 140. RY ( 4) C 5 0.00050 2.49668 141. RY ( 5) C 5 0.00049 2.01345 142. RY ( 6) C 5 0.00021 3.15139 143. RY ( 7) C 5 0.00010 2.51004 144. RY ( 8) C 5 0.00004 2.41757 145. RY ( 9) C 5 0.00003 2.16401 146. RY (10) C 5 0.00003 1.09769 147. RY (11) C 5 0.00002 1.77609 148. RY (12) C 5 0.00001 2.82642 149. RY (13) C 5 0.00001 5.02790 150. RY (14) C 5 0.00000 2.69670 151. RY (15) C 5 0.00000 3.02104 152. RY (16) C 5 0.00000 1.21612 153. RY (17) C 5 0.00000 12.56350 154. RY (18) C 5 0.00000 3.90434 155. RY (19) C 5 0.00000 1.40522 156. RY (20) C 5 0.00000 3.32672 157. RY (21) C 5 0.00000 2.50019 158. RY (22) C 5 0.00000 3.27619 159. RY ( 1) C 6 0.00559 1.39409 160. RY ( 2) C 6 0.00172 1.38057 161. RY ( 3) C 6 0.00152 0.39517 162. RY ( 4) C 6 0.00042 2.19570 163. RY ( 5) C 6 0.00037 2.66095 164. RY ( 6) C 6 0.00027 2.14409 165. RY ( 7) C 6 0.00009 3.53512 166. RY ( 8) C 6 0.00004 2.49360 167. RY ( 9) C 6 0.00003 2.04026 168. RY (10) C 6 0.00001 2.69310 169. RY (11) C 6 0.00001 2.60665 170. RY (12) C 6 0.00001 3.76913 171. RY (13) C 6 0.00000 0.81115 172. RY (14) C 6 0.00000 1.63168 173. RY (15) C 6 0.00000 2.79026 174. RY (16) C 6 0.00000 1.16225 175. RY (17) C 6 0.00000 2.89479 176. RY (18) C 6 0.00000 1.78141 177. RY (19) C 6 0.00000 3.00968 178. RY (20) C 6 0.00000 3.41311 179. RY (21) C 6 0.00000 13.95786 180. RY (22) C 6 0.00000 4.63359 181. RY ( 1) C 7 0.00558 1.38243 182. RY ( 2) C 7 0.00168 1.35136 183. RY ( 3) C 7 0.00087 0.45892 184. RY ( 4) C 7 0.00057 2.17718 185. RY ( 5) C 7 0.00047 2.08261 186. RY ( 6) C 7 0.00026 2.58073 187. RY ( 7) C 7 0.00008 2.51461 188. RY ( 8) C 7 0.00005 1.48214 189. RY ( 9) C 7 0.00005 1.60200 190. RY (10) C 7 0.00003 1.57897 191. RY (11) C 7 0.00002 3.35918 192. RY (12) C 7 0.00001 2.59612 193. RY (13) C 7 0.00000 6.48441 194. RY (14) C 7 0.00000 3.49113 195. RY (15) C 7 0.00000 2.77614 196. RY (16) C 7 0.00000 3.04159 197. RY (17) C 7 0.00000 3.91553 198. RY (18) C 7 0.00000 8.05201 199. RY (19) C 7 0.00000 2.45436 200. RY (20) C 7 0.00000 2.42625 201. RY (21) C 7 0.00000 6.08676 202. RY (22) C 7 0.00000 0.73559 203. RY ( 1) C 8 0.00585 1.39713 204. RY ( 2) C 8 0.00228 1.14510 205. RY ( 3) C 8 0.00104 0.44310 206. RY ( 4) C 8 0.00065 2.17355 207. RY ( 5) C 8 0.00041 2.35463 208. RY ( 6) C 8 0.00032 1.54985 209. RY ( 7) C 8 0.00020 3.39806 210. RY ( 8) C 8 0.00014 1.01128 211. RY ( 9) C 8 0.00007 3.06232 212. RY (10) C 8 0.00003 1.60305 213. RY (11) C 8 0.00002 2.22848 214. RY (12) C 8 0.00002 4.42641 215. RY (13) C 8 0.00001 1.43348 216. RY (14) C 8 0.00000 1.53012 217. RY (15) C 8 0.00000 2.74171 218. RY (16) C 8 0.00000 3.62011 219. RY (17) C 8 0.00000 10.05212 220. RY (18) C 8 0.00000 3.13299 221. RY (19) C 8 0.00000 9.42760 222. RY (20) C 8 0.00000 2.14607 223. RY (21) C 8 0.00000 3.11483 224. RY (22) C 8 0.00000 2.29765 225. RY ( 1) H 9 0.00142 0.73537 226. RY ( 2) H 9 0.00026 2.65773 227. RY ( 3) H 9 0.00014 1.82183 228. RY ( 4) H 9 0.00005 2.21906 229. RY ( 5) H 9 0.00003 2.26741 230. RY ( 1) H 10 0.00102 0.93087 231. RY ( 2) H 10 0.00015 2.47947 232. RY ( 3) H 10 0.00013 1.80713 233. RY ( 4) H 10 0.00004 2.20376 234. RY ( 5) H 10 0.00002 2.26943 235. RY ( 1) H 11 0.00098 0.96545 236. RY ( 2) H 11 0.00015 1.81380 237. RY ( 3) H 11 0.00014 2.41628 238. RY ( 4) H 11 0.00004 2.20706 239. RY ( 5) H 11 0.00002 2.26496 240. RY ( 1) H 12 0.00124 0.85915 241. RY ( 2) H 12 0.00015 2.52295 242. RY ( 3) H 12 0.00014 1.80377 243. RY ( 4) H 12 0.00004 2.20058 244. RY ( 5) H 12 0.00002 2.25148 245. RY ( 1) H 13 0.00103 0.75078 246. RY ( 2) H 13 0.00024 2.66322 247. RY ( 3) H 13 0.00020 1.81795 248. RY ( 4) H 13 0.00005 2.22189 249. RY ( 5) H 13 0.00004 2.26042 250. RY ( 1) H 14 0.00034 0.54368 251. RY ( 2) H 14 0.00006 1.83592 252. RY ( 3) H 14 0.00006 2.27001 253. RY ( 4) H 14 0.00002 2.40414 254. RY ( 5) H 14 0.00000 2.20440 255. RY ( 1) H 15 0.00146 0.46566 256. RY ( 2) H 15 0.00010 2.10293 257. RY ( 3) H 15 0.00007 2.27013 258. RY ( 4) H 15 0.00004 2.21735 259. RY ( 5) H 15 0.00002 2.25198 260. RY ( 1) H 16 0.00146 0.46566 261. RY ( 2) H 16 0.00010 2.10294 262. RY ( 3) H 16 0.00007 2.27011 263. RY ( 4) H 16 0.00004 2.21735 264. RY ( 5) H 16 0.00002 2.25199 ------------------------------- Total Lewis 56.59531 ( 97.5781%) Valence non-Lewis 1.31105 ( 2.2604%) Rydberg non-Lewis 0.09364 ( 0.1615%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3808326 words of 99778352 available 38 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 38 bonding pattern(s); 2 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 Reference 1: rho*=1.49854, f(w)=0.97399 converged after 94 iterations Reference 2: rho*=1.40469, f(w)=0.97169 converged after 87 iterations Multi-ref( 2): D(W)=0.03924, F(W)=0.31634 converged after 208 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.48436 1.49854 0.05599 0.97399 0.98216 0.98216 2 0.51564 1.40469 0.05142 0.97169 0.98056 0.98056 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 35.60 2* 32.60 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 3.78 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 4 (2) 3.52 O 2- C 3, ( C 3- C 4), ( O 2), C 4 5 2.79 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 8 6 2.18 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 7 1.73 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 8 1.70 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 9 1.48 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 10 0.52 C 1- O 2, ( C 1- H 15), ( O 2), H 15 11 0.52 C 1- O 2, ( C 1- H 16), ( O 2), H 16 12 0.52 O 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 4 13 0.49 C 1- O 2, ( C 1- H 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 15 14 0.49 C 1- O 2, ( C 1- H 16), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 16 15 0.33 ( O 2- C 3), C 3- C 8, ( C 8- H 9), O 2 16 0.32 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), O 2 17 0.31 C 1- O 2, ( C 1- H 14), ( O 2), H 14 18 0.29 C 1- O 2, ( C 1- H 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 14 19 0.29 ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 4 20 0.28 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 21 0.28 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 22 0.27 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 4 23 0.27 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 12), ( C 7- C 8), C 7 24 0.27 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1 25 0.24 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 26 0.24 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 27 0.23 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), H 10 28 0.22 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 3 29 0.22 ( O 2- C 3), C 3- C 4, ( C 4- H 13), O 2 30 0.22 C 5- C 6, ( C 5- H 12), ( C 6- C 7), H 12 31 0.22 ( C 3- C 4), C 4- C 5, ( C 5- H 12), H 12 32 0.22 C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 33 0.21 ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 34 0.21 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), H 11 35 0.21 ( O 2- C 3), C 3- C 8, C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 2 36 0.20 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), H 12 37 0.20 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 12), ( C 7- C 8), H 12 38 0.20 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 39 0.20 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 40 0.19 ( C 4- C 5), ( C 4- H 13), C 4, H 13 41 0.18 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 42 0.18 ( C 3- C 4), C 3- C 8, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, H 13 43 0.18 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 5 44 0.17 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 45 0.16 C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 8 46 0.16 ( O 2- C 3), C 3- C 8, ( C 7- C 8), C 7 47 0.15 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 8 48 0.15 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 49 0.15 ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 50 0.14 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7 51 0.14 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 52 0.14 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 53 0.14 C 1- O 2, ( C 1- H 14), ( O 2- C 3), C 3 54 0.14 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), C 8 55 0.14 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 56 0.14 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6 57 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- H 9), H 9 58 0.13 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 3 59 0.13 C 4- C 5, ( C 4- H 13), ( C 5- C 6), H 13 60 0.13 C 1- O 2, ( C 1- H 14), ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3 61 0.13 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 62 0.13 ( C 7- C 8), ( C 8- H 9), C 8, H 9 63 0.13 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), H 9 64 0.12 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 8- H 9), C 8, H 9 65 0.12 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 66 0.12 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 13 67 0.11 C 3- C 4, ( C 3- C 8), ( C 4- H 13), H 13 68 0.11 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 69 0.10 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 13 70-101 1.70 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0055 1.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.3957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0210 1.9190 1.0570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6253 --- 0.6327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3957 --- 0.4243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0570 0.0137 1.4543 0.0000 0.0000 0.0000 1.4259 0.0000 c 0.0000 0.6327 --- 1.3866 0.0000 0.0000 0.0000 1.3585 0.0000 i 0.0000 0.4243 --- 0.0677 0.0000 0.0000 0.0000 0.0674 0.0000 4. C t 0.0000 0.0000 1.4543 0.0762 1.4584 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3866 --- 1.3916 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0677 --- 0.0669 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4584 0.0260 1.5017 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3916 --- 1.4361 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0669 --- 0.0656 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.5017 0.0467 1.4587 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4361 --- 1.4074 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0656 --- 0.0512 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4587 0.0268 1.4969 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4074 --- 1.4420 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 --- 0.0549 0.0000 8. C t 0.0000 0.0000 1.4259 0.0000 0.0000 0.0000 1.4969 0.0600 0.9823 c 0.0000 0.0000 1.3585 0.0000 0.0000 0.0000 1.4420 --- 0.7676 i 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 0.0549 --- 0.2146 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9823 0.0080 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7676 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2146 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9835 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7794 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2041 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7785 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2047 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7805 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2028 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7733 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2083 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9913 0.9899 0.9899 c 0.0000 0.0000 0.0000 0.0000 0.7989 0.8101 0.8101 i 0.0000 0.0000 0.0000 0.0000 0.1924 0.1798 0.1798 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 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 4. C t 0.0000 0.0000 0.0000 0.9816 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7733 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2083 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7805 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2028 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7785 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2047 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2041 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. 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 10. H t 0.0081 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 11. H t 0.0000 0.0084 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 12. H t 0.0000 0.0000 0.0084 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 13. H t 0.0000 0.0000 0.0000 0.0083 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0060 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 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 3.9920 3.0444 0.9476 2. O 2.0780 1.2580 0.8200 3. C 3.9371 3.3778 0.5594 4. C 3.8943 3.5514 0.3429 5. C 3.9435 3.6081 0.3353 6. C 3.9435 3.6220 0.3215 7. C 3.9390 3.6288 0.3103 8. C 3.9050 3.5681 0.3369 9. H 0.9823 0.7676 0.2146 10. H 0.9835 0.7794 0.2041 11. H 0.9831 0.7785 0.2047 12. H 0.9834 0.7805 0.2028 13. H 0.9816 0.7733 0.2083 14. H 0.9913 0.7989 0.1924 15. H 0.9899 0.8101 0.1798 16. H 0.9899 0.8101 0.1798 $NRTSTR STR ! Wgt = 35.60% LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt = 32.60% LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END $END Maximum scratch memory used by NBO was 4235499 words (32.31 MB) Maximum scratch memory used by G09NBO was 386948 words (2.95 MB) Read Unf file /scratch/webmo-13362/200460/Gau-18687.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Anisole 180 NAtoms= 16 NBasis= 264 NBsUse= 264 ICharg= 0 Multip= 1 NE= 58 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= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -346.877092320 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C7H8O1\ZDANOVSKAIA\14-Jan -2018\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\Anisole 180\\0,1\C\O,1,1.419483144\C,2,1.365344163,1,118.3 792779\C,3,1.394636225,2,124.495048,1,0.00223569,0\C,4,1.394724762,3,1 19.4522235,2,179.999657,0\C,5,1.387442905,4,120.971685,3,-0.00004336,0 \C,6,1.3948333,5,119.1583404,4,-0.00014217,0\C,3,1.398094688,4,119.805 19,5,0.00018712,0\H,8,1.082945472,3,118.5706796,4,179.9997433,0\H,7,1. 083751115,8,119.3597883,3,-179.9998695,0\H,6,1.082826928,5,120.410791, 4,179.999915,0\H,5,1.08386525,6,120.0067948,7,179.9997763,0\H,4,1.0810 15004,5,119.4650612,6,179.9998896,0\H,1,1.087970013,2,105.8915593,3,17 9.9984953,0\H,1,1.094410703,2,111.4221692,3,-61.25983948,0\H,1,1.09441 1542,2,111.4220267,3,61.25664678,0\\Version=EM64L-G09RevD.01\State=1-A \HF=-346.8770923\RMSD=4.252e-09\Dipole=0.0782546,0.0000003,-0.519342\Q uadrupole=-0.0791061,-4.2688299,4.347936,0.0001168,1.3980145,-0.000158 1\PG=C01 [X(C7H8O1)]\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 8 minutes 11.3 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 14 20:54:04 2018.