Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/104221/Gau-6889.inp" -scrdir="/scratch/webmo-13362/104221/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6890. 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 12-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------ C8H8O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 O 3 B14 4 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.43539 B2 1.35428 B3 1.49065 B4 1.40129 B5 1.3925 B6 1.39726 B7 1.39706 B8 1.40209 B9 1.08409 B10 1.08653 B11 1.08687 B12 1.08648 B13 1.08506 B14 1.21568 B15 1.09052 B16 1.0933 B17 1.0933 A1 115.16489 A2 112.54679 A3 117.75369 A4 120.11817 A5 119.97219 A6 120.07946 A7 119.80708 A8 119.54897 A9 119.80315 A10 119.97266 A11 120.11609 A12 121.27629 A13 124.5649 A14 105.50298 A15 110.58199 A16 110.58199 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 -60.34466 D15 60.34466 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 1.435392 3 6 0 1.225746 0.000000 2.011267 4 6 0 1.157655 0.000000 3.500361 5 6 0 2.366636 0.000000 4.208866 6 6 0 2.360472 0.000000 5.601349 7 6 0 1.146996 0.000000 6.294026 8 6 0 -0.060428 0.000000 5.591233 9 6 0 -0.058773 0.000000 4.197611 10 1 0 -0.991604 0.000000 3.645279 11 1 0 -1.003895 0.000000 6.130144 12 1 0 1.142176 0.000000 7.380889 13 1 0 3.299818 0.000000 6.147301 14 1 0 3.296490 0.000000 3.649653 15 8 0 2.257296 0.000000 1.368013 16 1 0 -1.050845 0.000000 -0.291484 17 1 0 0.506415 0.889450 -0.384346 18 1 0 0.506415 -0.889450 -0.384346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435392 0.000000 3 C 2.355344 1.354284 0.000000 4 C 3.686827 2.367332 1.490650 0.000000 5 C 4.828615 3.645974 2.476101 1.401291 0.000000 6 C 6.078400 4.788218 3.765143 2.420934 1.392497 7 C 6.397684 4.992186 4.283483 2.793685 2.415660 8 C 5.591559 4.156280 3.803998 2.419808 2.793130 9 C 4.198023 2.762845 2.535762 1.402089 2.425435 10 H 3.777742 2.422164 2.754385 2.154139 3.405203 11 H 6.211801 4.800886 4.683636 3.404123 3.879664 12 H 7.468741 6.054214 5.370273 3.880559 3.400152 13 H 6.976970 5.752468 4.626938 3.405166 2.151362 14 H 4.918009 3.971120 2.640510 2.144039 1.085056 15 O 2.639478 2.258301 1.215677 2.399191 2.842956 16 H 1.090522 2.021479 3.238136 4.388116 5.650870 17 H 1.093297 2.087827 2.654716 4.038091 5.034793 18 H 1.093297 2.087827 2.654716 4.038091 5.034793 6 7 8 9 10 6 C 0.000000 7 C 1.397257 0.000000 8 C 2.420921 1.397064 0.000000 9 C 2.797003 2.418436 1.393623 0.000000 10 H 3.881060 3.404331 2.157273 1.084087 0.000000 11 H 3.405671 2.157125 1.086534 2.151264 2.484895 12 H 2.156620 1.086874 2.156183 3.402284 4.302069 13 H 1.086478 2.157817 3.405946 3.883481 4.967537 14 H 2.164543 3.407790 3.877967 3.399712 4.288096 15 O 4.234593 5.049590 4.817409 3.656610 3.967529 16 H 6.809007 6.942582 5.965508 4.597411 3.937209 17 H 6.329075 6.767726 6.067946 4.701584 4.390109 18 H 6.329075 6.767726 6.067946 4.701584 4.390109 11 12 13 14 15 11 H 0.000000 12 H 2.483945 0.000000 13 H 4.303748 2.485390 0.000000 14 H 4.964488 4.308502 2.497650 0.000000 15 O 5.771763 6.115404 4.891671 2.507150 0.000000 16 H 6.421799 7.979640 7.770858 5.867869 3.701044 17 H 6.746164 7.841823 7.159374 4.984856 2.632008 18 H 6.746164 7.841823 7.159374 4.984856 2.632008 16 17 18 16 H 0.000000 17 H 1.795774 0.000000 18 H 1.795774 1.778900 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068815 -3.268987 0.000000 2 8 0 -0.242385 -2.095376 0.000000 3 6 0 -0.913022 -0.918801 0.000000 4 6 0 0.000000 0.259515 0.000000 5 6 0 -0.580569 1.534880 0.000000 6 6 0 0.226197 2.669859 0.000000 7 6 0 1.617175 2.537545 0.000000 8 6 0 2.199758 1.267748 0.000000 9 6 0 1.396024 0.129243 0.000000 10 1 0 1.840723 -0.859438 0.000000 11 1 0 3.281439 1.165171 0.000000 12 1 0 2.246880 3.423416 0.000000 13 1 0 -0.227502 3.657073 0.000000 14 1 0 -1.662808 1.613019 0.000000 15 8 0 -2.126797 -0.850822 0.000000 16 1 0 -0.377441 -4.112338 0.000000 17 1 0 -1.704160 -3.291667 0.889450 18 1 0 -1.704160 -3.291667 -0.889450 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5173943 0.8386536 0.6800972 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.4918810556 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 166 RedAO= T EigKep= 6.61D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=147211070. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.128736732 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19140 -19.13180 -10.31306 -10.23989 -10.20473 Alpha occ. eigenvalues -- -10.20138 -10.19962 -10.19762 -10.19735 -10.19678 Alpha occ. eigenvalues -- -1.09931 -1.00962 -0.86188 -0.77283 -0.75197 Alpha occ. eigenvalues -- -0.72011 -0.62972 -0.61008 -0.56513 -0.53578 Alpha occ. eigenvalues -- -0.48953 -0.47944 -0.47271 -0.45155 -0.44053 Alpha occ. eigenvalues -- -0.42773 -0.41660 -0.40308 -0.36455 -0.36229 Alpha occ. eigenvalues -- -0.35738 -0.34565 -0.30045 -0.27200 -0.25835 Alpha occ. eigenvalues -- -0.25709 Alpha virt. eigenvalues -- -0.04346 -0.00599 0.06001 0.09105 0.11567 Alpha virt. eigenvalues -- 0.12946 0.14176 0.15720 0.16107 0.16405 Alpha virt. eigenvalues -- 0.18207 0.18372 0.19293 0.25656 0.28344 Alpha virt. eigenvalues -- 0.29502 0.30227 0.30702 0.37281 0.37693 Alpha virt. eigenvalues -- 0.48472 0.50590 0.51021 0.53295 0.53338 Alpha virt. eigenvalues -- 0.55085 0.56078 0.56894 0.58632 0.59099 Alpha virt. eigenvalues -- 0.59129 0.59964 0.60884 0.61876 0.64242 Alpha virt. eigenvalues -- 0.65441 0.67391 0.70856 0.71906 0.76912 Alpha virt. eigenvalues -- 0.77971 0.81888 0.82825 0.83303 0.84398 Alpha virt. eigenvalues -- 0.85005 0.85497 0.87058 0.91160 0.91907 Alpha virt. eigenvalues -- 0.93839 0.95754 0.98447 0.98624 0.98774 Alpha virt. eigenvalues -- 1.06890 1.07671 1.08852 1.10453 1.12907 Alpha virt. eigenvalues -- 1.17980 1.24757 1.26381 1.28489 1.30461 Alpha virt. eigenvalues -- 1.32788 1.36845 1.38976 1.42486 1.44760 Alpha virt. eigenvalues -- 1.45995 1.47365 1.48471 1.50291 1.51782 Alpha virt. eigenvalues -- 1.63355 1.67174 1.70610 1.76127 1.78075 Alpha virt. eigenvalues -- 1.80996 1.86287 1.88795 1.88918 1.91338 Alpha virt. eigenvalues -- 1.94381 1.98100 2.00352 2.02881 2.05296 Alpha virt. eigenvalues -- 2.06594 2.09218 2.11079 2.13977 2.15140 Alpha virt. eigenvalues -- 2.15148 2.15833 2.26068 2.28524 2.28661 Alpha virt. eigenvalues -- 2.30157 2.32412 2.38597 2.46669 2.49271 Alpha virt. eigenvalues -- 2.55564 2.59506 2.62122 2.62751 2.70158 Alpha virt. eigenvalues -- 2.71251 2.73515 2.74636 2.78479 2.84615 Alpha virt. eigenvalues -- 2.93022 2.98001 3.13067 3.19530 3.42714 Alpha virt. eigenvalues -- 3.96940 4.07887 4.10857 4.11154 4.24731 Alpha virt. eigenvalues -- 4.28465 4.31290 4.40644 4.51618 4.71230 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19140 -19.13180 -10.31306 -10.23989 -10.20473 1 1 C 1S 0.00001 0.00001 -0.00001 0.99294 -0.00001 2 2S 0.00016 0.00006 -0.00009 0.04934 -0.00005 3 2PX 0.00030 -0.00010 0.00008 0.00047 0.00000 4 2PY 0.00032 0.00001 0.00012 0.00091 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00156 -0.00028 0.00043 -0.01410 0.00026 7 3PX -0.00060 0.00008 -0.00016 0.00057 -0.00018 8 3PY -0.00054 -0.00024 0.00034 -0.00076 0.00023 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00020 -0.00003 -0.00005 -0.00898 -0.00005 11 4YY 0.00030 -0.00001 0.00019 -0.00894 -0.00001 12 4ZZ 0.00003 0.00000 0.00006 -0.00910 -0.00001 13 4XY 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0.00000 155 4XX 0.00009 -0.00782 0.00000 -0.00005 0.00010 156 4YY 0.00015 -0.00844 0.00049 -0.00001 0.00008 157 4ZZ 0.00018 -0.00846 0.00067 -0.00016 -0.00003 158 4XY 0.00001 -0.00003 0.00021 0.00005 -0.00005 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00011 -0.00001 0.00005 -0.00022 0.00001 162 2S 0.00010 -0.00011 -0.00001 0.00211 0.00011 163 17 H 1S 0.00007 0.00008 -0.00010 -0.00003 -0.00002 164 2S 0.00000 0.00003 -0.00008 0.00268 -0.00006 165 18 H 1S 0.00007 0.00008 -0.00010 -0.00003 -0.00002 166 2S 0.00000 0.00003 -0.00008 0.00268 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.20138 -10.19962 -10.19762 -10.19735 -10.19678 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00002 -0.00003 -0.00001 -0.00004 0.00000 3 2PX 0.00000 0.00001 0.00002 0.00001 -0.00001 4 2PY -0.00001 -0.00001 0.00002 0.00000 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00007 0.00012 0.00008 0.00018 -0.00005 7 3PX 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0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00002 0.00000 0.00000 0.00000 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00002 0.00000 0.00000 0.00000 141 142 143 144 145 141 2S 0.15026 142 13 H 1S -0.00081 0.21692 143 2S -0.00379 0.11037 0.14843 144 14 H 1S 0.00000 -0.00001 -0.00080 0.21450 145 2S -0.00015 -0.00067 -0.00328 0.10067 0.13967 146 15 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 147 2S 0.00000 0.00000 0.00000 0.00000 0.00044 148 2PX 0.00000 0.00000 0.00000 0.00000 -0.00009 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00192 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 -0.00003 0.00299 152 3PX 0.00000 0.00000 0.00000 0.00004 -0.00024 153 3PY 0.00000 0.00000 0.00000 -0.00023 0.00968 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 -0.00008 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 15 O 1S 2.07850 147 2S -0.04232 0.49777 148 2PX 0.00000 0.00000 0.59858 149 2PY 0.00000 0.00000 0.00000 0.79745 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.59588 151 3S -0.04109 0.45621 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.16210 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.27007 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.20031 155 4XX -0.00035 -0.00624 0.00000 0.00000 0.00000 156 4YY -0.00040 -0.00598 0.00000 0.00000 0.00000 157 4ZZ -0.00044 -0.00431 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00001 -0.00001 0.00005 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00001 0.00009 0.00000 0.00033 0.00039 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S -0.00001 0.00009 0.00000 0.00033 0.00039 151 152 153 154 155 151 3S 0.78312 152 3PX 0.00000 0.17761 153 3PY 0.00000 0.00000 0.36577 154 3PZ 0.00000 0.00000 0.00000 0.27041 155 4XX -0.01759 0.00000 0.00000 0.00000 0.00324 156 4YY -0.00849 0.00000 0.00000 0.00000 -0.00005 157 4ZZ -0.00560 0.00000 0.00000 0.00000 -0.00006 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00010 -0.00009 0.00068 0.00000 0.00000 163 17 H 1S -0.00001 0.00002 -0.00027 0.00012 0.00000 164 2S 0.00138 0.00006 0.00186 0.00233 -0.00003 165 18 H 1S -0.00001 0.00002 -0.00027 0.00012 0.00000 166 2S 0.00138 0.00006 0.00186 0.00233 -0.00003 156 157 158 159 160 156 4YY 0.00057 157 4ZZ 0.00015 0.00040 158 4XY 0.00000 0.00000 0.00182 159 4XZ 0.00000 0.00000 0.00000 0.00223 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00001 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 -0.00001 0.00000 0.00001 0.00001 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 -0.00001 0.00000 0.00001 0.00001 161 162 163 164 165 161 16 H 1S 0.21618 162 2S 0.10289 0.12775 163 17 H 1S -0.00047 -0.00695 0.21453 164 2S -0.00663 -0.01741 0.10220 0.13495 165 18 H 1S -0.00047 -0.00695 -0.00048 -0.00743 0.21453 166 2S -0.00663 -0.01741 -0.00743 -0.02197 0.10220 166 166 2S 0.13495 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.69162 3 2PX 0.70536 4 2PY 0.60432 5 2PZ 0.76201 6 3S 0.57883 7 3PX 0.26841 8 3PY 0.21230 9 3PZ 0.35095 10 4XX 0.00109 11 4YY 0.00455 12 4ZZ 0.00650 13 4XY 0.01866 14 4XZ 0.01433 15 4YZ 0.00508 16 2 O 1S 1.99219 17 2S 0.89745 18 2PX 1.01846 19 2PY 0.82820 20 2PZ 1.07726 21 3S 0.99598 22 3PX 0.58429 23 3PY 0.37873 24 3PZ 0.68247 25 4XX -0.00751 26 4YY 0.01415 27 4ZZ -0.01391 28 4XY 0.01198 29 4XZ 0.00363 30 4YZ 0.00413 31 3 C 1S 1.99204 32 2S 0.73080 33 2PX 0.74583 34 2PY 0.68249 35 2PZ 0.51121 36 3S 0.27621 37 3PX 0.01268 38 3PY 0.09343 39 3PZ 0.28968 40 4XX 0.01593 41 4YY 0.00246 42 4ZZ -0.02953 43 4XY 0.05385 44 4XZ 0.02249 45 4YZ 0.01128 46 4 C 1S 1.99191 47 2S 0.71118 48 2PX 0.75929 49 2PY 0.74324 50 2PZ 0.59576 51 3S 0.49951 52 3PX 0.08497 53 3PY 0.13456 54 3PZ 0.42305 55 4XX 0.00192 56 4YY 0.00227 57 4ZZ -0.02319 58 4XY 0.01464 59 4XZ 0.00545 60 4YZ 0.00421 61 5 C 1S 1.99192 62 2S 0.71390 63 2PX 0.76879 64 2PY 0.76196 65 2PZ 0.54434 66 3S 0.53299 67 3PX 0.22664 68 3PY 0.19757 69 3PZ 0.40376 70 4XX 0.01458 71 4YY 0.00081 72 4ZZ -0.02438 73 4XY 0.01063 74 4XZ 0.00213 75 4YZ 0.00620 76 6 C 1S 1.99189 77 2S 0.71046 78 2PX 0.75935 79 2PY 0.75560 80 2PZ 0.56429 81 3S 0.52159 82 3PX 0.16705 83 3PY 0.23108 84 3PZ 0.42758 85 4XX 0.00180 86 4YY 0.01130 87 4ZZ -0.02435 88 4XY 0.01301 89 4XZ 0.00507 90 4YZ 0.00266 91 7 C 1S 1.99190 92 2S 0.71408 93 2PX 0.76154 94 2PY 0.75776 95 2PZ 0.54992 96 3S 0.51625 97 3PX 0.19163 98 3PY 0.20825 99 3PZ 0.41619 100 4XX 0.00336 101 4YY 0.00802 102 4ZZ -0.02434 103 4XY 0.01438 104 4XZ 0.00477 105 4YZ 0.00339 106 8 C 1S 1.99189 107 2S 0.71045 108 2PX 0.75270 109 2PY 0.76113 110 2PZ 0.56512 111 3S 0.52078 112 3PX 0.23592 113 3PY 0.16107 114 3PZ 0.42846 115 4XX 0.01453 116 4YY 0.00062 117 4ZZ -0.02435 118 4XY 0.01088 119 4XZ 0.00203 120 4YZ 0.00572 121 9 C 1S 1.99192 122 2S 0.71287 123 2PX 0.75834 124 2PY 0.76827 125 2PZ 0.54837 126 3S 0.52960 127 3PX 0.22764 128 3PY 0.19936 129 3PZ 0.41163 130 4XX 0.00230 131 4YY 0.01173 132 4ZZ -0.02447 133 4XY 0.01222 134 4XZ 0.00552 135 4YZ 0.00281 136 10 H 1S 0.52986 137 2S 0.31407 138 11 H 1S 0.53280 139 2S 0.33097 140 12 H 1S 0.53302 141 2S 0.33018 142 13 H 1S 0.53262 143 2S 0.32949 144 14 H 1S 0.52736 145 2S 0.30939 146 15 O 1S 1.99239 147 2S 0.90109 148 2PX 0.91763 149 2PY 1.10527 150 2PZ 0.85413 151 3S 1.05115 152 3PX 0.43450 153 3PY 0.67261 154 3PZ 0.57010 155 4XX -0.00017 156 4YY -0.01437 157 4ZZ -0.01087 158 4XY 0.00700 159 4XZ 0.01038 160 4YZ 0.00014 161 16 H 1S 0.53251 162 2S 0.30428 163 17 H 1S 0.52889 164 2S 0.29965 165 18 H 1S 0.52889 166 2S 0.29965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890408 0.210512 -0.021096 0.007813 -0.000201 0.000001 2 O 0.210512 8.260465 0.254410 -0.089623 0.004640 -0.000051 3 C -0.021096 0.254410 4.392419 0.340293 -0.040891 0.006181 4 C 0.007813 -0.089623 0.340293 4.895762 0.516571 -0.020800 5 C -0.000201 0.004640 -0.040891 0.516571 4.998047 0.497977 6 C 0.000001 -0.000051 0.006181 -0.020800 0.497977 4.902264 7 C 0.000000 -0.000002 0.000469 -0.034494 -0.032340 0.539510 8 C 0.000001 0.000427 0.004758 -0.013825 -0.042449 -0.026184 9 C -0.000328 0.001503 -0.039502 0.498092 -0.076075 -0.040740 10 H -0.000391 0.011247 -0.010537 -0.036625 0.005686 0.000265 11 H 0.000000 -0.000002 -0.000152 0.003292 0.000833 0.004500 12 H 0.000000 0.000000 0.000008 0.000593 0.004552 -0.042636 13 H 0.000000 0.000000 -0.000168 0.003416 -0.039431 0.360328 14 H -0.000025 0.000329 -0.009800 -0.040799 0.354719 -0.042975 15 O 0.003770 -0.090162 0.539887 -0.080625 0.000225 0.000774 16 H 0.377789 -0.032959 0.004388 0.000100 0.000001 0.000000 17 H 0.373783 -0.031617 -0.004904 -0.000195 -0.000003 0.000000 18 H 0.373783 -0.031617 -0.004904 -0.000195 -0.000003 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000001 -0.000328 -0.000391 0.000000 0.000000 2 O -0.000002 0.000427 0.001503 0.011247 -0.000002 0.000000 3 C 0.000469 0.004758 -0.039502 -0.010537 -0.000152 0.000008 4 C -0.034494 -0.013825 0.498092 -0.036625 0.003292 0.000593 5 C -0.032340 -0.042449 -0.076075 0.005686 0.000833 0.004552 6 C 0.539510 -0.026184 -0.040740 0.000265 0.004500 -0.042636 7 C 4.851846 0.543731 -0.034805 0.004490 -0.042822 0.360267 8 C 0.543731 4.892466 0.502241 -0.045387 0.359165 -0.042625 9 C -0.034805 0.502241 5.014301 0.356462 -0.038729 0.004658 10 H 0.004490 -0.045387 0.356462 0.563971 -0.005103 -0.000160 11 H -0.042822 0.359165 -0.038729 -0.005103 0.588394 -0.005449 12 H 0.360267 -0.042625 0.004658 -0.000160 -0.005449 0.589572 13 H -0.043089 0.004474 0.000843 0.000016 -0.000176 -0.005428 14 H 0.004358 0.000229 0.005905 -0.000160 0.000017 -0.000154 15 O -0.000006 -0.000068 0.004241 0.000116 0.000000 0.000000 16 H 0.000000 -0.000001 -0.000066 -0.000010 0.000000 0.000000 17 H 0.000000 0.000001 0.000051 0.000022 0.000000 0.000000 18 H 0.000000 0.000001 0.000051 0.000022 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000025 0.003770 0.377789 0.373783 0.373783 2 O 0.000000 0.000329 -0.090162 -0.032959 -0.031617 -0.031617 3 C -0.000168 -0.009800 0.539887 0.004388 -0.004904 -0.004904 4 C 0.003416 -0.040799 -0.080625 0.000100 -0.000195 -0.000195 5 C -0.039431 0.354719 0.000225 0.000001 -0.000003 -0.000003 6 C 0.360328 -0.042975 0.000774 0.000000 0.000000 0.000000 7 C -0.043089 0.004358 -0.000006 0.000000 0.000000 0.000000 8 C 0.004474 0.000229 -0.000068 -0.000001 0.000001 0.000001 9 C 0.000843 0.005905 0.004241 -0.000066 0.000051 0.000051 10 H 0.000016 -0.000160 0.000116 -0.000010 0.000022 0.000022 11 H -0.000176 0.000017 0.000000 0.000000 0.000000 0.000000 12 H -0.005428 -0.000154 0.000000 0.000000 0.000000 0.000000 13 H 0.586092 -0.004769 0.000001 0.000000 0.000000 0.000000 14 H -0.004769 0.555512 0.014364 0.000000 -0.000002 -0.000002 15 O 0.000001 0.014364 8.085178 0.000756 0.006274 0.006274 16 H 0.000000 0.000000 0.000756 0.549707 -0.031457 -0.031457 17 H 0.000000 -0.000002 0.006274 -0.031457 0.553891 -0.037303 18 H 0.000000 -0.000002 0.006274 -0.031457 -0.037303 0.553891 Mulliken charges: 1 1 C -0.215822 2 O -0.467502 3 C 0.589140 4 C 0.051248 5 C -0.151858 6 C -0.138413 7 C -0.117112 8 C -0.136954 9 C -0.158103 10 H 0.156072 11 H 0.136233 12 H 0.136804 13 H 0.137891 14 H 0.163253 15 O -0.491000 16 H 0.163208 17 H 0.171458 18 H 0.171458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290300 2 O -0.467502 3 C 0.589140 4 C 0.051248 5 C 0.011395 6 C -0.000522 7 C 0.019693 8 C -0.000721 9 C -0.002032 15 O -0.491000 Electronic spatial extent (au): = 1623.8019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8482 Y= -0.2455 Z= 0.0000 Tot= 1.8645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4254 YY= -44.5000 ZZ= -59.1260 XY= 1.8088 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4083 YY= 9.5171 ZZ= -5.1088 XY= 1.8088 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.4116 YYY= -27.1956 ZZZ= 0.0000 XYY= -9.8903 XXY= 2.8469 XXZ= 0.0000 XZZ= -7.8356 YZZ= -11.2050 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -676.7878 YYYY= -1188.8170 ZZZZ= -63.2255 XXXY= -242.7658 XXXZ= 0.0000 YYYX= -196.0690 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -312.6449 XXZZ= -127.8756 YYZZ= -251.0476 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -82.6823 N-N= 4.884918810556D+02 E-N=-2.048677007989D+03 KE= 4.558461274217D+02 Symmetry A' KE= 4.390829634186D+02 Symmetry A" KE= 1.676316400308D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.191403 29.023405 2 O -19.131803 29.025484 3 O -10.313060 15.886976 4 O -10.239893 15.884260 5 O -10.204732 15.879473 6 O -10.201378 15.879160 7 O -10.199616 15.879333 8 O -10.197618 15.882624 9 O -10.197353 15.875324 10 O -10.196779 15.886385 11 O -1.099314 2.476273 12 O -1.009616 2.805957 13 O -0.861882 1.506054 14 O -0.772827 1.632725 15 O -0.751969 1.610210 16 O -0.720110 1.670829 17 O -0.629725 1.601288 18 O -0.610078 1.479024 19 O -0.565129 1.700443 20 O -0.535779 1.288559 21 O -0.489534 1.434331 22 O -0.479442 1.352944 23 O -0.472708 1.860628 24 O -0.451547 1.391228 25 O -0.440528 1.873196 26 O -0.427735 1.237499 27 O -0.416595 1.421835 28 O -0.403077 1.245310 29 O -0.364555 1.610946 30 O -0.362289 1.145322 31 O -0.357380 1.781361 32 O -0.345652 1.635683 33 O -0.300453 2.247268 34 O -0.271998 2.420987 35 O -0.258347 1.218783 36 O -0.257088 1.171955 37 V -0.043455 1.639911 38 V -0.005994 1.361838 39 V 0.060015 1.890452 40 V 0.091046 1.057943 41 V 0.115674 1.020509 42 V 0.129457 2.007649 43 V 0.141762 0.992548 44 V 0.157200 1.023330 45 V 0.161071 1.170842 46 V 0.164051 1.372803 47 V 0.182070 1.506529 48 V 0.183723 1.183601 49 V 0.192931 1.311400 50 V 0.256561 2.320146 51 V 0.283435 2.273029 52 V 0.295023 1.666240 53 V 0.302267 1.657647 54 V 0.307017 1.777260 55 V 0.372811 2.058458 56 V 0.376928 1.806486 57 V 0.484719 2.126702 58 V 0.505897 1.955684 59 V 0.510207 2.030617 60 V 0.532947 1.871132 61 V 0.533384 2.484958 62 V 0.550853 2.317632 63 V 0.560780 2.143295 64 V 0.568944 1.866523 65 V 0.586317 2.126115 66 V 0.590991 2.164616 67 V 0.591294 2.042379 68 V 0.599644 2.416683 69 V 0.608843 2.108571 70 V 0.618757 1.994548 71 V 0.642420 2.125693 72 V 0.654412 2.224422 73 V 0.673914 2.794249 74 V 0.708556 2.204337 75 V 0.719062 2.660283 76 V 0.769117 2.266952 77 V 0.779714 2.233857 78 V 0.818880 2.724663 79 V 0.828248 2.876341 80 V 0.833031 2.738293 81 V 0.843983 2.616778 82 V 0.850046 2.505458 83 V 0.854968 2.541066 84 V 0.870577 2.367582 85 V 0.911596 2.596443 86 V 0.919069 2.680314 87 V 0.938391 2.698401 88 V 0.957539 2.608519 89 V 0.984467 3.521757 90 V 0.986238 2.685643 91 V 0.987736 2.398288 92 V 1.068897 2.311361 93 V 1.076708 2.461983 94 V 1.088523 3.330409 95 V 1.104530 2.424461 96 V 1.129068 2.424883 97 V 1.179798 2.452942 98 V 1.247569 2.406106 99 V 1.263805 2.904423 100 V 1.284886 2.803773 101 V 1.304613 2.442696 102 V 1.327877 2.736304 103 V 1.368452 2.819691 104 V 1.389756 2.581965 105 V 1.424860 2.591421 106 V 1.447596 2.655552 107 V 1.459954 2.645470 108 V 1.473651 2.665987 109 V 1.484707 2.672547 110 V 1.502909 2.688956 111 V 1.517815 2.671421 112 V 1.633546 3.060097 113 V 1.671742 2.937551 114 V 1.706098 3.043916 115 V 1.761274 2.859909 116 V 1.780751 3.073562 117 V 1.809955 3.249525 118 V 1.862865 3.316219 119 V 1.887949 3.123245 120 V 1.889184 3.052163 121 V 1.913378 3.339410 122 V 1.943811 3.341522 123 V 1.980995 3.487124 124 V 2.003523 3.525495 125 V 2.028814 3.820373 126 V 2.052962 3.665714 127 V 2.065944 3.573677 128 V 2.092181 3.381252 129 V 2.110788 3.606695 130 V 2.139773 3.337071 131 V 2.151398 3.595136 132 V 2.151480 3.399820 133 V 2.158328 3.584160 134 V 2.260680 3.495476 135 V 2.285238 3.532172 136 V 2.286606 3.720879 137 V 2.301573 3.556799 138 V 2.324116 3.629666 139 V 2.385965 3.823416 140 V 2.466689 4.212379 141 V 2.492707 3.766528 142 V 2.555637 4.137093 143 V 2.595060 4.153935 144 V 2.621217 3.892845 145 V 2.627509 4.406467 146 V 2.701581 4.404101 147 V 2.712511 3.991903 148 V 2.735149 4.558010 149 V 2.746359 4.529760 150 V 2.784785 4.668826 151 V 2.846146 4.638843 152 V 2.930217 4.780561 153 V 2.980009 5.019448 154 V 3.130671 4.855365 155 V 3.195303 5.187747 156 V 3.427142 5.310578 157 V 3.969403 10.298941 158 V 4.078866 10.219498 159 V 4.108566 10.197926 160 V 4.111538 10.330549 161 V 4.247310 10.188862 162 V 4.284654 10.643752 163 V 4.312904 10.229589 164 V 4.406440 10.537265 165 V 4.516185 11.418735 166 V 4.712299 10.459630 Total kinetic energy from orbitals= 4.558461274217D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/104221/Gau-6890.EIn" output file "/scratch/webmo-13362/104221/Gau-6890.EOu" message file "/scratch/webmo-13362/104221/Gau-6890.EMs" fchk file "/scratch/webmo-13362/104221/Gau-6890.EFC" mat. el file "/scratch/webmo-13362/104221/Gau-6890.EUF" Writing Wrt12E file "/scratch/webmo-13362/104221/Gau-6890.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 13861 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H8O2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.23987 2 C 1 s Val( 2s) 1.11231 -0.22272 3 C 1 s Ryd( 3s) 0.00121 1.15394 4 C 1 s Ryd( 4s) 0.00003 4.21933 5 C 1 px Val( 2p) 1.07816 -0.08090 6 C 1 px Ryd( 3p) 0.00281 0.60079 7 C 1 py Val( 2p) 0.87535 -0.07188 8 C 1 py Ryd( 3p) 0.00291 0.65961 9 C 1 pz Val( 2p) 1.23977 -0.10078 10 C 1 pz Ryd( 3p) 0.00022 0.58605 11 C 1 dxy Ryd( 3d) 0.00212 2.23554 12 C 1 dxz Ryd( 3d) 0.00183 2.15508 13 C 1 dyz Ryd( 3d) 0.00055 1.78313 14 C 1 dx2y2 Ryd( 3d) 0.00082 1.95554 15 C 1 dz2 Ryd( 3d) 0.00136 2.09104 16 O 2 s Cor( 1s) 2.00000 -19.19137 17 O 2 s Val( 2s) 1.62410 -0.72449 18 O 2 s Ryd( 3s) 0.00108 2.00891 19 O 2 s Ryd( 4s) 0.00009 3.82843 20 O 2 px Val( 2p) 1.73710 -0.32978 21 O 2 px Ryd( 3p) 0.00143 1.25591 22 O 2 py Val( 2p) 1.38593 -0.29541 23 O 2 py Ryd( 3p) 0.00093 1.41870 24 O 2 pz Val( 2p) 1.79326 -0.31732 25 O 2 pz Ryd( 3p) 0.00162 1.05366 26 O 2 dxy Ryd( 3d) 0.00258 2.53869 27 O 2 dxz Ryd( 3d) 0.00198 1.85799 28 O 2 dyz Ryd( 3d) 0.00034 1.93788 29 O 2 dx2y2 Ryd( 3d) 0.00162 2.17822 30 O 2 dz2 Ryd( 3d) 0.00143 2.14470 31 C 3 s Cor( 1s) 2.00000 -10.31303 32 C 3 s Val( 2s) 0.76842 -0.08510 33 C 3 s Ryd( 3s) 0.00340 1.54225 34 C 3 s Ryd( 4s) 0.00041 3.11925 35 C 3 px Val( 2p) 0.77275 0.06289 36 C 3 px Ryd( 3p) 0.02101 0.84942 37 C 3 py Val( 2p) 0.81389 0.00290 38 C 3 py Ryd( 3p) 0.00698 0.87314 39 C 3 pz Val( 2p) 0.78537 -0.12175 40 C 3 pz Ryd( 3p) 0.00079 0.59314 41 C 3 dxy Ryd( 3d) 0.00441 2.62123 42 C 3 dxz Ryd( 3d) 0.00255 2.14257 43 C 3 dyz Ryd( 3d) 0.00133 1.94711 44 C 3 dx2y2 Ryd( 3d) 0.00222 2.51920 45 C 3 dz2 Ryd( 3d) 0.00045 2.37639 46 C 4 s Cor( 1s) 2.00000 -10.20469 47 C 4 s Val( 2s) 0.91255 -0.07681 48 C 4 s Ryd( 3s) 0.00075 1.08904 49 C 4 s Ryd( 4s) 0.00008 4.24691 50 C 4 px Val( 2p) 1.10149 -0.02653 51 C 4 px Ryd( 3p) 0.00499 1.17745 52 C 4 py Val( 2p) 1.09507 -0.03545 53 C 4 py Ryd( 3p) 0.00534 1.18700 54 C 4 pz Val( 2p) 1.04874 -0.10916 55 C 4 pz Ryd( 3p) 0.00057 0.69860 56 C 4 dxy Ryd( 3d) 0.00099 2.48155 57 C 4 dxz Ryd( 3d) 0.00051 1.92565 58 C 4 dyz Ryd( 3d) 0.00038 1.90249 59 C 4 dx2y2 Ryd( 3d) 0.00069 2.49619 60 C 4 dz2 Ryd( 3d) 0.00051 2.32475 61 C 5 s Cor( 1s) 2.00000 -10.19712 62 C 5 s Val( 2s) 0.96070 -0.08649 63 C 5 s Ryd( 3s) 0.00054 1.24067 64 C 5 s Ryd( 4s) 0.00007 4.07467 65 C 5 px Val( 2p) 1.21346 -0.05022 66 C 5 px Ryd( 3p) 0.00555 1.15452 67 C 5 py Val( 2p) 1.05173 0.00337 68 C 5 py Ryd( 3p) 0.00350 0.74634 69 C 5 pz Val( 2p) 0.94871 -0.10352 70 C 5 pz Ryd( 3p) 0.00053 0.62367 71 C 5 dxy Ryd( 3d) 0.00078 2.40379 72 C 5 dxz Ryd( 3d) 0.00037 1.80106 73 C 5 dyz Ryd( 3d) 0.00051 1.93727 74 C 5 dx2y2 Ryd( 3d) 0.00103 2.37163 75 C 5 dz2 Ryd( 3d) 0.00073 2.25991 76 C 6 s Cor( 1s) 2.00000 -10.19700 77 C 6 s Val( 2s) 0.96589 -0.09637 78 C 6 s Ryd( 3s) 0.00047 1.24963 79 C 6 s Ryd( 4s) 0.00006 4.02958 80 C 6 px Val( 2p) 1.08490 -0.01031 81 C 6 px Ryd( 3p) 0.00394 0.77436 82 C 6 py Val( 2p) 1.17706 -0.04147 83 C 6 py Ryd( 3p) 0.00484 1.03701 84 C 6 pz Val( 2p) 0.99881 -0.10676 85 C 6 pz Ryd( 3p) 0.00065 0.61800 86 C 6 dxy Ryd( 3d) 0.00094 2.36661 87 C 6 dxz Ryd( 3d) 0.00047 1.91608 88 C 6 dyz Ryd( 3d) 0.00039 1.81994 89 C 6 dx2y2 Ryd( 3d) 0.00091 2.36658 90 C 6 dz2 Ryd( 3d) 0.00074 2.24782 91 C 7 s Cor( 1s) 2.00000 -10.20132 92 C 7 s Val( 2s) 0.96961 -0.10133 93 C 7 s Ryd( 3s) 0.00042 1.24365 94 C 7 s Ryd( 4s) 0.00006 4.02538 95 C 7 px Val( 2p) 1.10847 -0.01980 96 C 7 px Ryd( 3p) 0.00416 0.83179 97 C 7 py Val( 2p) 1.15330 -0.03631 98 C 7 py Ryd( 3p) 0.00453 0.96942 99 C 7 pz Val( 2p) 0.97151 -0.10796 100 C 7 pz Ryd( 3p) 0.00066 0.61651 101 C 7 dxy Ryd( 3d) 0.00105 2.34756 102 C 7 dxz Ryd( 3d) 0.00048 1.88695 103 C 7 dyz Ryd( 3d) 0.00041 1.83843 104 C 7 dx2y2 Ryd( 3d) 0.00081 2.37041 105 C 7 dz2 Ryd( 3d) 0.00075 2.23323 106 C 8 s Cor( 1s) 2.00000 -10.19766 107 C 8 s Val( 2s) 0.96588 -0.09760 108 C 8 s Ryd( 3s) 0.00048 1.22859 109 C 8 s Ryd( 4s) 0.00007 4.05183 110 C 8 px Val( 2p) 1.19887 -0.05098 111 C 8 px Ryd( 3p) 0.00527 1.10581 112 C 8 py Val( 2p) 1.06213 -0.00227 113 C 8 py Ryd( 3p) 0.00369 0.70062 114 C 8 pz Val( 2p) 1.00056 -0.10761 115 C 8 pz Ryd( 3p) 0.00066 0.61727 116 C 8 dxy Ryd( 3d) 0.00080 2.37950 117 C 8 dxz Ryd( 3d) 0.00035 1.79247 118 C 8 dyz Ryd( 3d) 0.00050 1.93990 119 C 8 dx2y2 Ryd( 3d) 0.00105 2.35033 120 C 8 dz2 Ryd( 3d) 0.00074 2.24470 121 C 9 s Cor( 1s) 2.00000 -10.19957 122 C 9 s Val( 2s) 0.95888 -0.08824 123 C 9 s Ryd( 3s) 0.00046 1.28749 124 C 9 s Ryd( 4s) 0.00007 4.02983 125 C 9 px Val( 2p) 1.07714 -0.00663 126 C 9 px Ryd( 3p) 0.00367 0.78244 127 C 9 py Val( 2p) 1.18806 -0.04515 128 C 9 py Ryd( 3p) 0.00477 1.11014 129 C 9 pz Val( 2p) 0.95957 -0.10623 130 C 9 pz Ryd( 3p) 0.00060 0.62282 131 C 9 dxy Ryd( 3d) 0.00086 2.40325 132 C 9 dxz Ryd( 3d) 0.00047 1.91675 133 C 9 dyz Ryd( 3d) 0.00040 1.81976 134 C 9 dx2y2 Ryd( 3d) 0.00096 2.37118 135 C 9 dz2 Ryd( 3d) 0.00073 2.26122 136 H 10 s Val( 1s) 0.74191 0.11293 137 H 10 s Ryd( 2s) 0.00095 0.61218 138 H 11 s Val( 1s) 0.75631 0.10078 139 H 11 s Ryd( 2s) 0.00077 0.57898 140 H 12 s Val( 1s) 0.75669 0.09963 141 H 12 s Ryd( 2s) 0.00078 0.57664 142 H 13 s Val( 1s) 0.75509 0.10297 143 H 13 s Ryd( 2s) 0.00077 0.57914 144 H 14 s Val( 1s) 0.73722 0.11946 145 H 14 s Ryd( 2s) 0.00140 0.61447 146 O 15 s Cor( 1s) 2.00000 -19.13164 147 O 15 s Val( 2s) 1.70338 -0.65980 148 O 15 s Ryd( 3s) 0.00028 2.04676 149 O 15 s Ryd( 4s) 0.00007 3.70060 150 O 15 px Val( 2p) 1.58722 -0.27335 151 O 15 px Ryd( 3p) 0.00026 1.37660 152 O 15 py Val( 2p) 1.84001 -0.24865 153 O 15 py Ryd( 3p) 0.00144 1.22159 154 O 15 pz Val( 2p) 1.45266 -0.23859 155 O 15 pz Ryd( 3p) 0.00065 1.03982 156 O 15 dxy Ryd( 3d) 0.00406 2.16095 157 O 15 dxz Ryd( 3d) 0.00416 2.00469 158 O 15 dyz Ryd( 3d) 0.00004 1.82449 159 O 15 dx2y2 Ryd( 3d) 0.00411 2.44098 160 O 15 dz2 Ryd( 3d) 0.00126 2.08772 161 H 16 s Val( 1s) 0.77703 0.08586 162 H 16 s Ryd( 2s) 0.00056 0.60634 163 H 17 s Val( 1s) 0.77810 0.08424 164 H 17 s Ryd( 2s) 0.00149 0.64239 165 H 18 s Val( 1s) 0.77810 0.08424 166 H 18 s Ryd( 2s) 0.00149 0.64239 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.31946 2.00000 4.30559 0.01387 6.31946 O 2 -0.55348 2.00000 6.54039 0.01310 8.55348 C 3 0.81604 2.00000 3.14043 0.04354 5.18396 C 4 -0.17265 2.00000 4.15786 0.01480 6.17265 C 5 -0.18821 2.00000 4.17460 0.01361 6.18821 C 6 -0.24008 2.00000 4.22667 0.01342 6.24008 C 7 -0.21621 2.00000 4.20289 0.01333 6.21621 C 8 -0.24103 2.00000 4.22743 0.01360 6.24103 C 9 -0.19663 2.00000 4.18365 0.01299 6.19663 H 10 0.25714 0.00000 0.74191 0.00095 0.74286 H 11 0.24292 0.00000 0.75631 0.00077 0.75708 H 12 0.24252 0.00000 0.75669 0.00078 0.75748 H 13 0.24414 0.00000 0.75509 0.00077 0.75586 H 14 0.26138 0.00000 0.73722 0.00140 0.73862 O 15 -0.59961 2.00000 6.58328 0.01633 8.59961 H 16 0.22240 0.00000 0.77703 0.00056 0.77760 H 17 0.22041 0.00000 0.77810 0.00149 0.77959 H 18 0.22041 0.00000 0.77810 0.00149 0.77959 ==================================================================== * Total * 0.00000 19.99998 51.82323 0.17679 72.00000 Natural Population --------------------------------------------------------- Core 19.99998 ( 99.9999% of 20) Valence 51.82323 ( 99.6601% of 52) Natural Minimal Basis 71.82321 ( 99.7545% of 72) Natural Rydberg Basis 0.17679 ( 0.2455% of 72) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.19)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.62)2p( 4.92)3d( 0.01) C 3 [core]2s( 0.77)2p( 2.37)3p( 0.03)3d( 0.01) C 4 [core]2s( 0.91)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.21)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.23)3p( 0.01) C 8 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.22)3p( 0.01) H 10 1s( 0.74) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.76) H 14 1s( 0.74) O 15 [core]2s( 1.70)2p( 4.88)3d( 0.01) H 16 1s( 0.78) H 17 1s( 0.78) H 18 1s( 0.78) 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 66.82649 5.17351 10 17 0 9 7 7 2 2 1.88 66.82649 5.17351 10 17 0 9 7 7 3 2 1.87 67.63506 4.36494 10 18 0 8 6 6 4 2 1.84 68.34426 3.65574 10 19 0 7 4 5 5 2 1.83 68.34426 3.65574 10 19 0 7 4 5 6 2 1.79 68.34426 3.65574 10 19 0 7 3 5 7 2 1.65 69.64945 2.35055 10 21 0 5 1 5 8 2 1.64 69.64945 2.35055 10 21 0 5 1 5 9 2 1.63 70.23168 1.76832 10 22 0 4 0 5 10 2 1.46 70.23168 1.76832 10 22 0 4 0 5 11 2 1.45 69.70562 2.29438 10 21 0 5 0 5 12 2 1.43 69.70562 2.29438 10 21 0 5 0 5 13 2 1.41 69.09919 2.90081 10 20 0 6 0 5 14 2 1.63 70.23168 1.76832 10 22 0 4 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99998 (100.000% of 20) Valence Lewis 50.23170 ( 96.599% of 52) ================== ============================= Total Lewis 70.23168 ( 97.544% of 72) ----------------------------------------------------- Valence non-Lewis 1.65466 ( 2.298% of 72) Rydberg non-Lewis 0.11366 ( 0.158% of 72) ================== ============================= Total non-Lewis 1.76832 ( 2.456% of 72) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.96460) LP ( 1) O 2 s( 39.45%)p 1.53( 60.48%)d 0.00( 0.08%) 0.0000 0.6281 0.0026 0.0000 0.7751 -0.0056 -0.0631 -0.0019 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0248 0.0103 12. (1.79537) 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 0.9994 -0.0020 0.0000 -0.0325 0.0107 0.0000 0.0000 13. (1.97733) LP ( 1) O 15 s( 58.53%)p 0.71( 41.42%)d 0.00( 0.05%) 0.0000 0.7650 0.0050 0.0002 -0.6430 0.0006 0.0259 -0.0014 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0191 0.0122 14. (1.84512) LP ( 2) O 15 s( 0.01%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0077 -0.0002 0.0004 0.0494 -0.0001 0.9976 0.0110 0.0000 0.0000 0.0463 0.0000 0.0000 0.0053 0.0004 15. (1.99124) BD ( 1) C 1- O 2 ( 30.94%) 0.5562* C 1 s( 19.36%)p 4.15( 80.40%)d 0.01( 0.25%) 0.0000 0.4390 -0.0292 0.0009 0.4877 0.0453 0.7509 0.0153 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0168 -0.0253 ( 69.06%) 0.8310* O 2 s( 27.77%)p 2.60( 72.11%)d 0.00( 0.12%) 0.0000 0.5269 -0.0081 -0.0007 -0.4833 0.0163 -0.6978 -0.0151 0.0000 0.0000 0.0272 0.0000 0.0000 0.0084 -0.0209 16. (1.99212) BD ( 1) C 1- H 16 ( 61.24%) 0.7825* C 1 s( 26.33%)p 2.79( 73.56%)d 0.00( 0.10%) 0.0000 0.5131 -0.0055 0.0006 0.5511 -0.0048 -0.6571 0.0097 0.0000 0.0000 -0.0284 0.0000 0.0000 -0.0018 -0.0149 ( 38.76%) 0.6226* H 16 s(100.00%) 1.0000 0.0010 17. (1.99558) BD ( 1) C 1- H 17 ( 61.46%) 0.7840* C 1 s( 27.19%)p 2.67( 72.72%)d 0.00( 0.10%) 0.0000 0.5213 0.0092 -0.0004 -0.4770 0.0002 0.0065 -0.0142 0.7067 -0.0037 -0.0009 -0.0246 0.0000 0.0086 0.0168 ( 38.54%) 0.6208* H 17 s(100.00%) 1.0000 0.0035 18. (1.99558) BD ( 1) C 1- H 18 ( 61.46%) 0.7840* C 1 s( 27.19%)p 2.67( 72.72%)d 0.00( 0.10%) 0.0000 0.5213 0.0092 -0.0004 -0.4770 0.0002 0.0065 -0.0142 -0.7067 0.0037 -0.0009 0.0246 0.0000 0.0086 0.0168 ( 38.54%) 0.6208* H 18 s(100.00%) 1.0000 0.0035 19. (1.99305) BD ( 1) O 2- C 3 ( 69.10%) 0.8313* O 2 s( 32.74%)p 2.05( 67.12%)d 0.00( 0.14%) 0.0000 0.5722 -0.0008 0.0014 -0.4053 0.0020 0.7119 0.0089 0.0000 0.0000 -0.0314 0.0000 0.0000 -0.0040 -0.0207 ( 30.90%) 0.5558* C 3 s( 27.15%)p 2.67( 72.61%)d 0.01( 0.24%) 0.0000 0.5209 -0.0061 0.0079 0.3478 0.0262 -0.7772 -0.0222 0.0000 0.0000 -0.0379 0.0000 0.0000 -0.0246 -0.0195 20. (1.97574) BD ( 1) C 3- C 4 ( 47.79%) 0.6913* C 3 s( 38.86%)p 1.57( 61.08%)d 0.00( 0.06%) 0.0000 0.6228 0.0250 -0.0062 0.4676 -0.0131 0.6257 -0.0239 0.0000 0.0000 0.0238 0.0000 0.0000 -0.0007 -0.0054 ( 52.21%) 0.7226* C 4 s( 29.90%)p 2.34( 70.04%)d 0.00( 0.06%) 0.0000 0.5468 0.0062 0.0020 -0.4952 0.0063 -0.6746 0.0090 0.0000 0.0000 0.0196 0.0000 0.0000 -0.0059 -0.0137 21. (1.99661) BD ( 1) C 3- O 15 ( 34.28%) 0.5855* C 3 s( 33.94%)p 1.94( 65.90%)d 0.00( 0.16%) 0.0000 0.5818 -0.0298 0.0055 -0.8088 -0.0653 0.0253 0.0046 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0374 -0.0146 ( 65.72%) 0.8107* O 15 s( 41.43%)p 1.41( 58.24%)d 0.01( 0.33%) 0.0000 0.6436 -0.0095 -0.0002 0.7619 -0.0114 -0.0427 0.0025 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0501 -0.0269 22. (1.98293) BD ( 2) C 3- O 15 ( 30.52%) 0.5525* C 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0258 0.0000 -0.0504 0.0038 0.0000 0.0000 ( 69.48%) 0.8335* O 15 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0104 0.0000 0.0540 -0.0038 0.0000 0.0000 23. (1.97422) BD ( 1) C 4- C 5 ( 51.33%) 0.7165* C 4 s( 34.63%)p 1.89( 65.32%)d 0.00( 0.05%) 0.0000 0.5885 -0.0045 -0.0010 -0.3455 -0.0155 0.7305 -0.0003 0.0000 0.0000 -0.0133 0.0000 0.0000 -0.0095 -0.0136 ( 48.67%) 0.6976* C 5 s( 34.70%)p 1.88( 65.23%)d 0.00( 0.07%) 0.0000 0.5891 -0.0056 0.0029 0.3178 -0.0150 -0.7422 -0.0130 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0120 -0.0162 24. (1.97672) BD ( 1) C 4- C 9 ( 51.32%) 0.7164* C 4 s( 35.41%)p 1.82( 64.54%)d 0.00( 0.04%) 0.0000 0.5951 -0.0061 -0.0010 0.7966 0.0053 -0.1026 -0.0162 0.0000 0.0000 -0.0044 0.0000 0.0000 0.0158 -0.0134 ( 48.68%) 0.6977* C 9 s( 34.81%)p 1.87( 65.12%)d 0.00( 0.07%) 0.0000 0.5900 -0.0045 0.0030 -0.8051 -0.0067 0.0494 -0.0214 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0196 -0.0161 25. (1.63875) BD ( 2) C 4- C 9 ( 53.50%) 0.7314* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0042 0.0000 0.0125 0.0009 0.0000 0.0000 ( 46.50%) 0.6819* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0051 0.0000 -0.0171 0.0126 0.0000 0.0000 26. (1.98029) BD ( 1) C 5- C 6 ( 50.14%) 0.7081* C 5 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 0.5980 -0.0115 0.0001 0.4448 -0.0217 0.6651 0.0307 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0041 -0.0155 ( 49.86%) 0.7061* C 6 s( 35.49%)p 1.82( 64.45%)d 0.00( 0.06%) 0.0000 0.5957 -0.0083 0.0010 -0.4824 -0.0361 -0.6406 0.0068 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0082 -0.0160 27. (1.65053) BD ( 2) C 5- C 6 ( 48.14%) 0.6938* C 5 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 0.9997 -0.0085 0.0000 0.0203 0.0088 0.0000 0.0000 ( 51.86%) 0.7201* C 6 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 0.9997 -0.0156 0.0000 -0.0006 -0.0207 0.0000 0.0000 28. (1.98186) BD ( 1) C 5- H 14 ( 63.26%) 0.7954* C 5 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 0.5424 0.0134 -0.0023 -0.8364 0.0111 0.0720 0.0027 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0217 -0.0156 ( 36.74%) 0.6061* H 14 s(100.00%) 1.0000 0.0028 29. (1.98145) BD ( 1) C 6- C 7 ( 49.97%) 0.7069* C 6 s( 35.28%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 0.5939 -0.0080 0.0010 0.8015 0.0182 -0.0520 0.0327 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0190 -0.0156 ( 50.03%) 0.7073* C 7 s( 35.46%)p 1.82( 64.48%)d 0.00( 0.06%) 0.0000 0.5954 -0.0076 0.0010 -0.7960 -0.0119 0.0992 0.0356 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0196 -0.0158 30. (1.98350) BD ( 1) C 6- H 13 ( 62.32%) 0.7894* C 6 s( 29.15%)p 2.43( 70.78%)d 0.00( 0.07%) 0.0000 0.5397 0.0134 -0.0016 -0.3499 0.0052 0.7650 -0.0111 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.0146 -0.0158 ( 37.68%) 0.6138* H 13 s(100.00%) 1.0000 0.0012 31. (1.98153) BD ( 1) C 7- C 8 ( 49.99%) 0.7070* C 7 s( 35.45%)p 1.82( 64.48%)d 0.00( 0.06%) 0.0000 0.5954 -0.0083 0.0009 0.3552 0.0378 -0.7192 -0.0006 0.0000 0.0000 -0.0139 0.0000 0.0000 -0.0140 -0.0158 ( 50.01%) 0.7072* C 8 s( 35.33%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 -0.0080 0.0011 -0.3132 0.0243 0.7393 0.0273 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0115 -0.0156 32. (1.64756) BD ( 2) C 7- C 8 ( 48.90%) 0.6993* 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 0.9997 -0.0152 0.0000 -0.0024 -0.0211 0.0000 0.0000 ( 51.10%) 0.7148* 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 0.9997 -0.0149 0.0000 -0.0177 0.0105 0.0000 0.0000 33. (1.98386) BD ( 1) C 7- H 12 ( 62.24%) 0.7889* C 7 s( 29.01%)p 2.44( 70.92%)d 0.00( 0.08%) 0.0000 0.5384 0.0130 -0.0015 0.4879 -0.0079 0.6863 -0.0104 0.0000 0.0000 0.0214 0.0000 0.0000 -0.0075 -0.0159 ( 37.76%) 0.6145* H 12 s(100.00%) 1.0000 0.0012 34. (1.98027) BD ( 1) C 8- C 9 ( 49.81%) 0.7057* C 8 s( 35.47%)p 1.82( 64.47%)d 0.00( 0.07%) 0.0000 0.5955 -0.0080 0.0011 -0.4455 0.0191 -0.6670 -0.0309 0.0000 0.0000 0.0193 0.0000 0.0000 -0.0048 -0.0160 ( 50.19%) 0.7085* C 9 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 0.5980 -0.0115 -0.0003 0.4776 0.0368 0.6419 -0.0080 0.0000 0.0000 0.0171 0.0000 0.0000 -0.0087 -0.0155 35. (1.98364) BD ( 1) C 8- H 11 ( 62.26%) 0.7890* C 8 s( 29.12%)p 2.43( 70.81%)d 0.00( 0.07%) 0.0000 0.5394 0.0132 -0.0018 0.8377 -0.0112 -0.0783 0.0012 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0219 -0.0158 ( 37.74%) 0.6143* H 11 s(100.00%) 1.0000 0.0011 36. (1.98228) BD ( 1) C 9- H 10 ( 62.99%) 0.7937* C 9 s( 29.32%)p 2.41( 70.60%)d 0.00( 0.07%) 0.0000 0.5414 0.0127 -0.0021 0.3495 -0.0016 -0.7641 0.0104 0.0000 0.0000 -0.0162 0.0000 0.0000 -0.0150 -0.0157 ( 37.01%) 0.6083* H 10 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 37. (0.01423) BD*( 1) C 1- O 2 ( 69.06%) 0.8310* C 1 s( 19.36%)p 4.15( 80.40%)d 0.01( 0.25%) 0.0000 0.4390 -0.0292 0.0009 0.4877 0.0453 0.7509 0.0153 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0168 -0.0253 ( 30.94%) -0.5562* O 2 s( 27.77%)p 2.60( 72.11%)d 0.00( 0.12%) 0.0000 0.5269 -0.0081 -0.0007 -0.4833 0.0163 -0.6978 -0.0151 0.0000 0.0000 0.0272 0.0000 0.0000 0.0084 -0.0209 38. (0.00793) BD*( 1) C 1- H 16 ( 38.76%) 0.6226* C 1 s( 26.33%)p 2.79( 73.56%)d 0.00( 0.10%) 0.0000 -0.5131 0.0055 -0.0006 -0.5511 0.0048 0.6571 -0.0097 0.0000 0.0000 0.0284 0.0000 0.0000 0.0018 0.0149 ( 61.24%) -0.7825* H 16 s(100.00%) -1.0000 -0.0010 39. (0.01457) BD*( 1) C 1- H 17 ( 38.54%) 0.6208* C 1 s( 27.19%)p 2.67( 72.72%)d 0.00( 0.10%) 0.0000 -0.5213 -0.0092 0.0004 0.4770 -0.0002 -0.0065 0.0142 -0.7067 0.0037 0.0009 0.0246 0.0000 -0.0086 -0.0168 ( 61.46%) -0.7840* H 17 s(100.00%) -1.0000 -0.0035 40. (0.01457) BD*( 1) C 1- H 18 ( 38.54%) 0.6208* C 1 s( 27.19%)p 2.67( 72.72%)d 0.00( 0.10%) 0.0000 -0.5213 -0.0092 0.0004 0.4770 -0.0002 -0.0065 0.0142 0.7067 -0.0037 0.0009 -0.0246 0.0000 -0.0086 -0.0168 ( 61.46%) -0.7840* H 18 s(100.00%) -1.0000 -0.0035 41. (0.10289) BD*( 1) O 2- C 3 ( 30.90%) 0.5558* O 2 s( 32.74%)p 2.05( 67.12%)d 0.00( 0.14%) 0.0000 -0.5722 0.0008 -0.0014 0.4053 -0.0020 -0.7119 -0.0089 0.0000 0.0000 0.0314 0.0000 0.0000 0.0040 0.0207 ( 69.10%) -0.8313* C 3 s( 27.15%)p 2.67( 72.61%)d 0.01( 0.24%) 0.0000 -0.5209 0.0061 -0.0079 -0.3478 -0.0262 0.7772 0.0222 0.0000 0.0000 0.0379 0.0000 0.0000 0.0246 0.0195 42. (0.06511) BD*( 1) C 3- C 4 ( 52.21%) 0.7226* C 3 s( 38.86%)p 1.57( 61.08%)d 0.00( 0.06%) 0.0000 0.6228 0.0250 -0.0062 0.4676 -0.0131 0.6257 -0.0239 0.0000 0.0000 0.0238 0.0000 0.0000 -0.0007 -0.0054 ( 47.79%) -0.6913* C 4 s( 29.90%)p 2.34( 70.04%)d 0.00( 0.06%) 0.0000 0.5468 0.0062 0.0020 -0.4952 0.0063 -0.6746 0.0090 0.0000 0.0000 0.0196 0.0000 0.0000 -0.0059 -0.0137 43. (0.01741) BD*( 1) C 3- O 15 ( 65.72%) 0.8107* C 3 s( 33.94%)p 1.94( 65.90%)d 0.00( 0.16%) 0.0000 0.5818 -0.0298 0.0055 -0.8088 -0.0653 0.0253 0.0046 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0374 -0.0146 ( 34.28%) -0.5855* O 15 s( 41.43%)p 1.41( 58.24%)d 0.01( 0.33%) 0.0000 0.6436 -0.0095 -0.0002 0.7619 -0.0114 -0.0427 0.0025 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0501 -0.0269 44. (0.25932) BD*( 2) C 3- O 15 ( 69.48%) 0.8335* C 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0258 0.0000 -0.0504 0.0038 0.0000 0.0000 ( 30.52%) -0.5525* O 15 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0104 0.0000 0.0540 -0.0038 0.0000 0.0000 45. (0.02027) BD*( 1) C 4- C 5 ( 48.67%) 0.6976* C 4 s( 34.63%)p 1.89( 65.32%)d 0.00( 0.05%) 0.0000 -0.5885 0.0045 0.0010 0.3455 0.0155 -0.7305 0.0003 0.0000 0.0000 0.0133 0.0000 0.0000 0.0095 0.0136 ( 51.33%) -0.7165* C 5 s( 34.70%)p 1.88( 65.23%)d 0.00( 0.07%) 0.0000 -0.5891 0.0056 -0.0029 -0.3178 0.0150 0.7422 0.0130 0.0000 0.0000 0.0163 0.0000 0.0000 0.0120 0.0162 46. (0.02199) BD*( 1) C 4- C 9 ( 48.68%) 0.6977* C 4 s( 35.41%)p 1.82( 64.54%)d 0.00( 0.04%) 0.0000 -0.5951 0.0061 0.0010 -0.7966 -0.0053 0.1026 0.0162 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0158 0.0134 ( 51.32%) -0.7164* C 9 s( 34.81%)p 1.87( 65.12%)d 0.00( 0.07%) 0.0000 -0.5900 0.0045 -0.0030 0.8051 0.0067 -0.0494 0.0214 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0196 0.0161 47. (0.36978) BD*( 2) C 4- C 9 ( 46.50%) 0.6819* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0042 0.0000 -0.0125 -0.0009 0.0000 0.0000 ( 53.50%) -0.7314* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0051 0.0000 0.0171 -0.0126 0.0000 0.0000 48. (0.01391) BD*( 1) C 5- C 6 ( 49.86%) 0.7061* C 5 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 0.5980 -0.0115 0.0001 0.4448 -0.0217 0.6651 0.0307 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0041 -0.0155 ( 50.14%) -0.7081* C 6 s( 35.49%)p 1.82( 64.45%)d 0.00( 0.06%) 0.0000 0.5957 -0.0083 0.0010 -0.4824 -0.0361 -0.6406 0.0068 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0082 -0.0160 49. (0.29784) BD*( 2) C 5- C 6 ( 51.86%) 0.7201* C 5 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 0.9997 -0.0085 0.0000 0.0203 0.0088 0.0000 0.0000 ( 48.14%) -0.6938* C 6 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 0.9997 -0.0156 0.0000 -0.0006 -0.0207 0.0000 0.0000 50. (0.01437) BD*( 1) C 5- H 14 ( 36.74%) 0.6061* C 5 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 -0.5424 -0.0134 0.0023 0.8364 -0.0111 -0.0720 -0.0027 0.0000 0.0000 0.0027 0.0000 0.0000 -0.0217 0.0156 ( 63.26%) -0.7954* H 14 s(100.00%) -1.0000 -0.0028 51. (0.01524) BD*( 1) C 6- C 7 ( 50.03%) 0.7073* C 6 s( 35.28%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 -0.5939 0.0080 -0.0010 -0.8015 -0.0182 0.0520 -0.0327 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0190 0.0156 ( 49.97%) -0.7069* C 7 s( 35.46%)p 1.82( 64.48%)d 0.00( 0.06%) 0.0000 -0.5954 0.0076 -0.0010 0.7960 0.0119 -0.0992 -0.0356 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0196 0.0158 52. (0.01240) BD*( 1) C 6- H 13 ( 37.68%) 0.6138* C 6 s( 29.15%)p 2.43( 70.78%)d 0.00( 0.07%) 0.0000 -0.5397 -0.0134 0.0016 0.3499 -0.0052 -0.7650 0.0111 0.0000 0.0000 0.0168 0.0000 0.0000 0.0146 0.0158 ( 62.32%) -0.7894* H 13 s(100.00%) -1.0000 -0.0012 53. (0.01512) BD*( 1) C 7- C 8 ( 50.01%) 0.7072* C 7 s( 35.45%)p 1.82( 64.48%)d 0.00( 0.06%) 0.0000 0.5954 -0.0083 0.0009 0.3552 0.0378 -0.7192 -0.0006 0.0000 0.0000 -0.0139 0.0000 0.0000 -0.0140 -0.0158 ( 49.99%) -0.7070* C 8 s( 35.33%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 -0.0080 0.0011 -0.3132 0.0243 0.7393 0.0273 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0115 -0.0156 54. (0.32554) BD*( 2) C 7- C 8 ( 51.10%) 0.7148* 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 0.9997 -0.0152 0.0000 -0.0024 -0.0211 0.0000 0.0000 ( 48.90%) -0.6993* 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 0.9997 -0.0149 0.0000 -0.0177 0.0105 0.0000 0.0000 55. (0.01217) BD*( 1) C 7- H 12 ( 37.76%) 0.6145* C 7 s( 29.01%)p 2.44( 70.92%)d 0.00( 0.08%) 0.0000 -0.5384 -0.0130 0.0015 -0.4879 0.0079 -0.6863 0.0104 0.0000 0.0000 -0.0214 0.0000 0.0000 0.0075 0.0159 ( 62.24%) -0.7889* H 12 s(100.00%) -1.0000 -0.0012 56. (0.01453) BD*( 1) C 8- C 9 ( 50.19%) 0.7085* C 8 s( 35.47%)p 1.82( 64.47%)d 0.00( 0.07%) 0.0000 -0.5955 0.0080 -0.0011 0.4455 -0.0191 0.6670 0.0309 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0048 0.0160 ( 49.81%) -0.7057* C 9 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 -0.5980 0.0115 0.0003 -0.4776 -0.0368 -0.6419 0.0080 0.0000 0.0000 -0.0171 0.0000 0.0000 0.0087 0.0155 57. (0.01228) BD*( 1) C 8- H 11 ( 37.74%) 0.6143* C 8 s( 29.12%)p 2.43( 70.81%)d 0.00( 0.07%) 0.0000 -0.5394 -0.0132 0.0018 -0.8377 0.0112 0.0783 -0.0012 0.0000 0.0000 0.0042 0.0000 0.0000 -0.0219 0.0158 ( 62.26%) -0.7890* H 11 s(100.00%) -1.0000 -0.0011 58. (0.01320) BD*( 1) C 9- H 10 ( 37.01%) 0.6083* C 9 s( 29.32%)p 2.41( 70.60%)d 0.00( 0.07%) 0.0000 -0.5414 -0.0127 0.0021 -0.3495 0.0016 0.7641 -0.0104 0.0000 0.0000 0.0162 0.0000 0.0000 0.0150 0.0157 ( 62.99%) -0.7937* H 10 s(100.00%) -1.0000 -0.0019 59. (0.00310) RY ( 1) C 1 s( 12.72%)p 6.06( 77.05%)d 0.80( 10.23%) 0.0000 -0.0042 0.3564 0.0120 0.0350 0.1942 0.0049 -0.8553 0.0000 0.0000 0.0532 0.0000 0.0000 0.3124 0.0431 60. (0.00144) RY ( 2) C 1 s( 4.79%)p19.20( 91.93%)d 0.69( 3.28%) 0.0000 0.0176 0.1821 0.1201 0.0295 -0.9549 0.0412 -0.0707 0.0000 0.0000 0.0107 0.0000 0.0000 0.1770 0.0369 61. (0.00110) RY ( 3) C 1 s( 0.00%)p 1.00( 8.95%)d10.17( 91.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0238 0.2983 0.0000 0.6404 0.7074 0.0000 0.0000 62. (0.00052) RY ( 4) C 1 s( 6.02%)p 2.28( 13.72%)d13.33( 80.26%) 0.0000 -0.0009 0.2428 -0.0357 0.0055 0.1151 -0.0311 0.3507 0.0000 0.0000 0.7499 0.0000 0.0000 0.4628 0.1613 63. (0.00014) RY ( 5) C 1 s( 45.54%)p 0.00( 0.11%)d 1.19( 54.34%) 0.0000 0.0046 0.6694 -0.0855 0.0058 -0.0126 -0.0043 0.0306 0.0000 0.0000 0.1932 0.0000 0.0000 -0.7095 0.0523 64. (0.00011) RY ( 6) C 1 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.9329 0.0000 -0.3523 -0.0742 0.0000 0.0000 65. (0.00001) RY ( 7) C 1 s( 46.82%)p 0.03( 1.35%)d 1.11( 51.83%) 66. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 4.13%)d23.21( 95.87%) 67. (0.00000) RY ( 9) C 1 s( 42.25%)p 0.37( 15.73%)d 0.99( 42.03%) 68. (0.00000) RY (10) C 1 s( 41.79%)p 0.01( 0.59%)d 1.38( 57.62%) 69. (0.00200) RY ( 1) O 2 s( 40.19%)p 1.24( 49.81%)d 0.25( 10.01%) 0.0000 0.0126 0.6302 0.0677 -0.0096 -0.6863 -0.0100 0.1640 0.0000 0.0000 0.0094 0.0000 0.0000 0.2989 0.1033 70. (0.00169) RY ( 2) O 2 s( 0.00%)p 1.00( 94.82%)d 0.05( 5.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.9737 0.0000 -0.1997 -0.1094 0.0000 0.0000 71. (0.00070) RY ( 3) O 2 s( 20.25%)p 3.01( 61.02%)d 0.93( 18.74%) 0.0000 -0.0057 0.3587 -0.2716 -0.0063 -0.0188 -0.0033 -0.7809 0.0000 0.0000 -0.3100 0.0000 0.0000 -0.3021 0.0063 72. (0.00031) RY ( 4) O 2 s( 43.83%)p 0.86( 37.57%)d 0.42( 18.60%) 0.0000 -0.0035 0.6421 -0.1612 -0.0037 0.5447 0.0112 0.2808 0.0000 0.0000 0.3659 0.0000 0.0000 -0.2280 -0.0107 73. (0.00011) RY ( 5) O 2 s( 0.00%)p 1.00( 1.29%)d76.74( 98.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 0.1130 0.0000 0.0066 0.9935 0.0000 0.0000 74. (0.00004) RY ( 6) O 2 s( 10.72%)p 1.24( 13.27%)d 7.09( 76.01%) 75. (0.00002) RY ( 7) O 2 s( 35.18%)p 0.23( 8.14%)d 1.61( 56.67%) 76. (0.00001) RY ( 8) O 2 s( 0.00%)p 1.00( 4.01%)d23.91( 95.99%) 77. (0.00001) RY ( 9) O 2 s( 23.18%)p 0.68( 15.74%)d 2.63( 61.08%) 78. (0.00001) RY (10) O 2 s( 26.70%)p 0.55( 14.75%)d 2.19( 58.55%) 79. (0.02015) RY ( 1) C 3 s( 4.64%)p20.45( 94.99%)d 0.08( 0.36%) 0.0000 0.0250 0.2110 0.0362 -0.0669 0.9363 0.0283 -0.2608 0.0000 0.0000 -0.0462 0.0000 0.0000 -0.0325 -0.0206 80. (0.00735) RY ( 2) C 3 s( 8.35%)p 6.87( 57.34%)d 4.11( 34.32%) 0.0000 0.0268 0.2873 -0.0131 0.0069 0.1771 -0.0312 0.7355 0.0000 0.0000 0.5318 0.0000 0.0000 0.2398 0.0535 81. (0.00359) RY ( 3) C 3 s( 5.50%)p 4.34( 23.90%)d12.82( 70.59%) 0.0000 0.0062 0.2253 0.0652 0.0039 0.0408 0.0328 0.4861 0.0000 0.0000 -0.8301 0.0000 0.0000 0.0798 -0.1029 82. (0.00336) RY ( 4) C 3 s( 0.00%)p 1.00( 1.16%)d85.52( 98.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0492 0.0956 0.0000 0.8913 -0.4404 0.0000 0.0000 83. (0.00099) RY ( 5) C 3 s( 0.00%)p 1.00( 15.85%)d 5.31( 84.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.3973 0.0000 0.3706 0.8391 0.0000 0.0000 84. (0.00099) RY ( 6) C 3 s( 5.12%)p 2.30( 11.79%)d16.22( 83.09%) 0.0000 -0.0187 0.2188 0.0548 0.0275 -0.1092 -0.0222 -0.3236 0.0000 0.0000 -0.0430 0.0000 0.0000 0.9104 -0.0126 85. (0.00057) RY ( 7) C 3 s( 77.86%)p 0.14( 10.90%)d 0.14( 11.24%) 0.0000 -0.0090 0.7960 0.3806 -0.0273 -0.2594 -0.0163 -0.2017 0.0000 0.0000 0.0933 0.0000 0.0000 -0.3134 -0.0741 86. (0.00027) RY ( 8) C 3 s( 0.00%)p 1.00( 83.25%)d 0.20( 16.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.9123 0.0000 -0.2562 -0.3192 0.0000 0.0000 87. (0.00026) RY ( 9) C 3 s( 91.21%)p 0.02( 1.46%)d 0.08( 7.33%) 0.0000 -0.0061 -0.3723 0.8794 0.0182 0.0764 0.0167 0.0904 0.0000 0.0000 0.0639 0.0000 0.0000 0.0772 -0.2515 88. (0.00001) RY (10) C 3 s( 7.37%)p 0.00( 0.03%)d12.56( 92.60%) 89. (0.00542) RY ( 1) C 4 s( 0.04%)p99.99( 97.18%)d63.35( 2.77%) 0.0000 0.0033 0.0207 0.0002 0.0194 -0.3841 0.0020 0.9077 0.0000 0.0000 0.1656 0.0000 0.0000 0.0161 -0.0076 90. (0.00490) RY ( 2) C 4 s( 1.19%)p78.35( 93.21%)d 4.70( 5.60%) 0.0000 -0.0032 0.1089 0.0049 -0.0038 -0.8997 -0.0192 -0.3497 0.0000 0.0000 -0.1950 0.0000 0.0000 0.1323 0.0208 91. (0.00072) RY ( 3) C 4 s( 0.00%)p 1.00( 2.26%)d43.29( 97.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.1499 0.0000 0.8597 -0.4882 0.0000 0.0000 92. (0.00065) RY ( 4) C 4 s( 82.09%)p 0.00( 0.28%)d 0.21( 17.62%) 0.0000 0.0042 0.9048 -0.0476 0.0131 0.0499 0.0044 0.0129 0.0000 0.0000 -0.0270 0.0000 0.0000 -0.4160 0.0490 93. (0.00057) RY ( 5) C 4 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.9473 0.0000 -0.0164 -0.3198 0.0000 0.0000 94. (0.00022) RY ( 6) C 4 s( 0.00%)p 1.00( 8.01%)d11.48( 91.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.2830 0.0000 0.5104 0.8120 0.0000 0.0000 95. (0.00018) RY ( 7) C 4 s( 16.04%)p 0.08( 1.32%)d 5.15( 82.63%) 0.0000 -0.0001 0.3361 -0.2178 -0.0091 0.0625 0.0182 -0.0944 0.0000 0.0000 0.5506 0.0000 0.0000 0.7232 -0.0127 96. (0.00007) RY ( 8) C 4 s( 78.38%)p 0.02( 1.54%)d 0.26( 20.08%) 97. (0.00004) RY ( 9) C 4 s( 16.34%)p 0.40( 6.46%)d 4.72( 77.20%) 98. (0.00000) RY (10) C 4 s( 5.96%)p 0.02( 0.09%)d15.77( 93.95%) 99. (0.00521) RY ( 1) C 5 s( 0.08%)p99.99( 94.81%)d67.27( 5.11%) 0.0000 -0.0137 0.0171 0.0167 -0.0279 -0.9718 0.0002 -0.0549 0.0000 0.0000 0.0335 0.0000 0.0000 -0.2231 0.0161 100. (0.00251) RY ( 2) C 5 s( 0.03%)p99.99( 97.80%)d69.05( 2.17%) 0.0000 -0.0117 -0.0047 0.0125 -0.0101 -0.0339 -0.0267 0.9879 0.0000 0.0000 -0.0997 0.0000 0.0000 -0.1063 0.0221 101. (0.00066) RY ( 3) C 5 s( 0.00%)p 1.00( 22.77%)d 3.39( 77.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 -0.4770 0.0000 0.0283 0.8784 0.0000 0.0000 102. (0.00043) RY ( 4) C 5 s( 0.00%)p 1.00( 69.75%)d 0.43( 30.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.8352 0.0000 0.3260 0.4430 0.0000 0.0000 103. (0.00018) RY ( 5) C 5 s( 87.06%)p 0.00( 0.26%)d 0.15( 12.69%) 0.0000 0.0079 0.8699 0.3373 0.0162 0.0251 0.0122 -0.0389 0.0000 0.0000 -0.3134 0.0000 0.0000 -0.0458 0.1629 104. (0.00011) RY ( 6) C 5 s( 13.46%)p 0.09( 1.24%)d 6.34( 85.31%) 0.0000 -0.0013 0.2268 0.2883 0.0018 -0.0094 -0.0258 0.1077 0.0000 0.0000 0.9038 0.0000 0.0000 0.1899 0.0133 105. (0.00003) RY ( 7) C 5 s( 8.39%)p 0.67( 5.66%)d10.25( 85.95%) 106. (0.00003) RY ( 8) C 5 s( 86.63%)p 0.00( 0.35%)d 0.15( 13.02%) 107. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 7.53%)d12.28( 92.47%) 108. (0.00000) RY (10) C 5 s( 4.44%)p 0.00( 0.01%)d21.52( 95.55%) 109. (0.00455) RY ( 1) C 6 s( 0.04%)p99.99( 92.32%)d99.99( 7.64%) 0.0000 0.0171 -0.0047 -0.0103 0.0143 0.3961 -0.0294 -0.8748 0.0000 0.0000 -0.2087 0.0000 0.0000 -0.1790 -0.0280 110. (0.00207) RY ( 2) C 6 s( 0.32%)p99.99( 98.24%)d 4.52( 1.44%) 0.0000 0.0002 0.0563 -0.0035 -0.0351 0.9022 -0.0174 0.4086 0.0000 0.0000 0.0770 0.0000 0.0000 -0.0919 0.0028 111. (0.00058) RY ( 3) C 6 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.0272 0.0000 0.9082 0.4176 0.0000 0.0000 112. (0.00038) RY ( 4) C 6 s( 0.00%)p 1.00( 89.24%)d 0.12( 10.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.9446 0.0000 0.1132 -0.3078 0.0000 0.0000 113. (0.00014) RY ( 5) C 6 s( 81.40%)p 0.01( 0.94%)d 0.22( 17.66%) 0.0000 0.0025 0.7935 0.4293 0.0190 -0.0929 -0.0079 -0.0182 0.0000 0.0000 0.1799 0.0000 0.0000 -0.3764 0.0508 114. (0.00011) RY ( 6) C 6 s( 17.03%)p 0.05( 0.83%)d 4.82( 82.13%) 0.0000 0.0026 0.3850 0.1488 -0.0216 0.0807 -0.0170 0.0324 0.0000 0.0000 -0.5919 0.0000 0.0000 0.6839 0.0575 115. (0.00004) RY ( 7) C 6 s( 95.81%)p 0.00( 0.35%)d 0.04( 3.84%) 116. (0.00000) RY ( 8) C 6 s( 3.79%)p 1.81( 6.86%)d23.58( 89.35%) 117. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 10.72%)d 8.33( 89.28%) 118. (0.00000) RY (10) C 6 s( 1.69%)p 0.34( 0.58%)d57.75( 97.73%) 119. (0.00441) RY ( 1) C 7 s( 0.08%)p99.99( 91.88%)d94.97( 8.03%) 0.0000 -0.0166 0.0190 0.0144 0.0196 0.5579 0.0270 0.7788 0.0000 0.0000 -0.2665 0.0000 0.0000 0.0912 0.0313 120. (0.00199) RY ( 2) C 7 s( 0.02%)p99.99( 98.58%)d91.13( 1.41%) 0.0000 0.0003 0.0123 0.0020 0.0323 -0.8069 -0.0239 0.5772 0.0000 0.0000 -0.0397 0.0000 0.0000 -0.1118 0.0004 121. (0.00065) RY ( 3) C 7 s( 0.00%)p 1.00( 1.31%)d75.59( 98.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 0.1139 0.0000 0.7894 -0.6031 0.0000 0.0000 122. (0.00039) RY ( 4) C 7 s( 0.00%)p 1.00( 88.54%)d 0.13( 11.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 0.9409 0.0000 -0.2805 -0.1896 0.0000 0.0000 123. (0.00012) RY ( 5) C 7 s( 11.05%)p 0.13( 1.39%)d 7.92( 87.55%) 0.0000 0.0016 0.2869 0.1681 -0.0262 0.0928 0.0120 -0.0670 0.0000 0.0000 -0.2745 0.0000 0.0000 -0.8938 0.0370 124. (0.00011) RY ( 6) C 7 s( 86.94%)p 0.00( 0.12%)d 0.15( 12.95%) 0.0000 0.0048 0.7935 0.4896 0.0000 -0.0261 -0.0175 0.0131 0.0000 0.0000 0.1780 0.0000 0.0000 0.2927 0.1100 125. (0.00003) RY ( 7) C 7 s( 95.48%)p 0.00( 0.32%)d 0.04( 4.20%) 126. (0.00000) RY ( 8) C 7 s( 2.62%)p 2.44( 6.40%)d34.73( 90.98%) 127. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 10.20%)d 8.80( 89.80%) 128. (0.00000) RY (10) C 7 s( 3.89%)p 0.37( 1.44%)d24.31( 94.67%) 129. (0.00484) RY ( 1) C 8 s( 0.05%)p99.99( 92.82%)d99.99( 7.13%) 0.0000 0.0178 -0.0082 -0.0109 -0.0316 -0.9570 0.0022 0.1062 0.0000 0.0000 -0.0481 0.0000 0.0000 0.2615 -0.0258 130. (0.00209) RY ( 2) C 8 s( 0.26%)p99.99( 98.23%)d 5.70( 1.51%) 0.0000 -0.0003 0.0514 -0.0022 -0.0038 0.1066 -0.0377 0.9846 0.0000 0.0000 0.1219 0.0000 0.0000 0.0145 0.0028 131. (0.00059) RY ( 3) C 8 s( 0.00%)p 1.00( 1.95%)d50.32( 98.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.1394 0.0000 0.0384 0.9895 0.0000 0.0000 132. (0.00040) RY ( 4) C 8 s( 0.00%)p 1.00( 87.71%)d 0.14( 12.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.9365 0.0000 -0.3297 -0.1190 0.0000 0.0000 133. (0.00015) RY ( 5) C 8 s( 97.83%)p 0.00( 0.34%)d 0.02( 1.83%) 0.0000 0.0034 0.8860 0.4397 -0.0154 0.0017 0.0060 -0.0561 0.0000 0.0000 0.0746 0.0000 0.0000 0.0930 0.0637 134. (0.00012) RY ( 6) C 8 s( 1.23%)p 1.15( 1.41%)d79.04( 97.35%) 0.0000 0.0009 0.1108 -0.0054 -0.0046 0.0067 -0.0296 0.1149 0.0000 0.0000 -0.9670 0.0000 0.0000 -0.1957 0.0159 135. (0.00004) RY ( 7) C 8 s( 94.31%)p 0.00( 0.41%)d 0.06( 5.28%) 136. (0.00000) RY ( 8) C 8 s( 5.98%)p 1.11( 6.64%)d14.60( 87.37%) 137. (0.00000) RY ( 9) C 8 s( 0.00%)p 1.00( 10.38%)d 8.63( 89.62%) 138. (0.00000) RY (10) C 8 s( 0.41%)p 0.65( 0.27%)d99.99( 99.32%) 139. (0.00478) RY ( 1) C 9 s( 0.04%)p99.99( 94.35%)d99.99( 5.61%) 0.0000 0.0151 0.0101 -0.0104 -0.0117 -0.3011 0.0259 0.9231 0.0000 0.0000 -0.1795 0.0000 0.0000 -0.1532 -0.0193 140. (0.00225) RY ( 2) C 9 s( 0.04%)p99.99( 97.47%)d67.87( 2.50%) 0.0000 0.0114 0.0125 -0.0091 0.0223 -0.9316 0.0190 -0.3254 0.0000 0.0000 0.0268 0.0000 0.0000 -0.1539 -0.0239 141. (0.00074) RY ( 3) C 9 s( 0.00%)p 1.00( 32.60%)d 2.07( 67.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.5709 0.0000 0.7810 0.2530 0.0000 0.0000 142. (0.00046) RY ( 4) C 9 s( 0.00%)p 1.00( 60.63%)d 0.65( 39.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.7786 0.0000 0.4174 0.4686 0.0000 0.0000 143. (0.00014) RY ( 5) C 9 s( 70.44%)p 0.01( 0.49%)d 0.41( 29.07%) 0.0000 0.0046 0.7736 0.3254 0.0132 -0.0606 0.0195 -0.0266 0.0000 0.0000 -0.3561 0.0000 0.0000 0.3998 0.0632 144. (0.00011) RY ( 6) C 9 s( 30.93%)p 0.04( 1.32%)d 2.19( 67.75%) 0.0000 0.0014 0.4108 0.3749 -0.0221 0.1084 -0.0033 0.0305 0.0000 0.0000 0.5125 0.0000 0.0000 -0.6380 0.0884 145. (0.00004) RY ( 7) C 9 s( 9.61%)p 0.62( 5.97%)d 8.79( 84.42%) 146. (0.00003) RY ( 8) C 9 s( 87.19%)p 0.00( 0.41%)d 0.14( 12.40%) 147. (0.00001) RY ( 9) C 9 s( 0.00%)p 1.00( 6.82%)d13.67( 93.18%) 148. (0.00000) RY (10) C 9 s( 1.84%)p 0.06( 0.11%)d53.21( 98.05%) 149. (0.00095) RY ( 1) H 10 s(100.00%) -0.0019 1.0000 150. (0.00077) RY ( 1) H 11 s(100.00%) -0.0011 1.0000 151. (0.00078) RY ( 1) H 12 s(100.00%) -0.0012 1.0000 152. (0.00077) RY ( 1) H 13 s(100.00%) -0.0012 1.0000 153. (0.00140) RY ( 1) H 14 s(100.00%) -0.0028 1.0000 154. (0.00126) RY ( 1) O 15 s( 3.48%)p27.66( 96.21%)d 0.09( 0.31%) 0.0000 0.0025 0.1366 0.1269 0.0086 0.0728 0.0100 -0.9781 0.0000 0.0000 0.0130 0.0000 0.0000 -0.0416 0.0343 155. (0.00065) RY ( 2) O 15 s( 0.00%)p 1.00( 98.21%)d 0.02( 1.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 0.9908 0.0000 -0.1221 0.0552 0.0000 0.0000 156. (0.00013) RY ( 3) O 15 s( 89.00%)p 0.04( 3.83%)d 0.08( 7.18%) 0.0000 0.0016 0.8803 -0.3393 0.0053 0.1731 -0.0125 0.0902 0.0000 0.0000 0.2339 0.0000 0.0000 0.1288 0.0221 157. (0.00010) RY ( 4) O 15 s( 2.60%)p34.03( 88.44%)d 3.45( 8.96%) 158. (0.00006) RY ( 5) O 15 s( 26.81%)p 0.04( 0.96%)d 2.69( 72.23%) 159. (0.00004) RY ( 6) O 15 s( 71.16%)p 0.04( 3.12%)d 0.36( 25.71%) 160. (0.00003) RY ( 7) O 15 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 161. (0.00000) RY ( 8) O 15 s( 5.25%)p 0.49( 2.58%)d17.55( 92.17%) 162. (0.00000) RY ( 9) O 15 s( 0.00%)p 1.00( 2.01%)d48.86( 97.99%) 163. (0.00000) RY (10) O 15 s( 1.73%)p 3.13( 5.42%)d53.66( 92.85%) 164. (0.00056) RY ( 1) H 16 s(100.00%) -0.0010 1.0000 165. (0.00150) RY ( 1) H 17 s(100.00%) -0.0035 1.0000 166. (0.00150) RY ( 1) H 18 s(100.00%) -0.0035 1.0000 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 =============================================================================== 11. LP ( 1) O 2 -- -- 90.0 356.1 -- -- -- -- 12. LP ( 2) O 2 -- -- 0.4 159.8 -- -- -- -- 13. LP ( 1) O 15 -- -- 90.0 177.8 -- -- -- -- 14. LP ( 2) O 15 -- -- 90.0 86.6 -- -- -- -- 17. BD ( 1) C 1- H 17 35.6 182.0 34.4 180.5 1.5 -- -- -- 18. BD ( 1) C 1- H 18 144.4 182.0 145.6 180.5 1.5 -- -- -- 19. BD ( 1) O 2- C 3 90.0 119.7 -- -- -- 90.0 295.6 4.1 20. BD ( 1) C 3- C 4 90.0 52.2 -- -- -- 90.0 233.4 1.2 21. BD ( 1) C 3- O 15 90.0 176.8 90.0 177.8 1.0 -- -- -- 22. BD ( 2) C 3- O 15 90.0 176.8 2.0 174.8 88.0 179.4 356.1 89.4 23. BD ( 1) C 4- C 5 90.0 114.5 90.0 116.0 1.5 -- -- -- 24. BD ( 1) C 4- C 9 90.0 354.7 90.0 352.4 2.3 90.0 175.9 1.2 25. BD ( 2) C 4- C 9 90.0 354.7 179.5 358.9 89.5 0.7 152.6 89.3 26. BD ( 1) C 5- C 6 90.0 54.6 90.0 56.3 1.7 90.0 232.9 1.7 27. BD ( 2) C 5- C 6 90.0 54.6 0.8 32.7 89.3 0.7 259.9 89.4 29. BD ( 1) C 6- C 7 90.0 354.6 90.0 356.4 1.8 90.0 172.7 1.9 31. BD ( 1) C 7- C 8 90.0 294.6 90.0 296.5 1.8 90.0 112.9 1.8 32. BD ( 2) C 7- C 8 90.0 294.6 179.3 272.7 89.3 179.3 140.9 89.4 34. BD ( 1) C 8- C 9 90.0 234.8 90.0 236.4 1.6 90.0 53.3 1.5 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 11. LP ( 1) O 2 38. BD*( 1) C 1- H 16 1.54 0.95 0.034 11. LP ( 1) O 2 39. BD*( 1) C 1- H 17 0.97 0.95 0.027 11. LP ( 1) O 2 40. BD*( 1) C 1- H 18 0.97 0.95 0.027 11. LP ( 1) O 2 42. BD*( 1) C 3- C 4 0.85 0.93 0.025 11. LP ( 1) O 2 43. BD*( 1) C 3- O 15 7.25 1.10 0.080 11. LP ( 1) O 2 59. RY ( 1) C 1 1.18 1.42 0.036 11. LP ( 1) O 2 79. RY ( 1) C 3 1.35 1.33 0.038 11. LP ( 1) O 2 80. RY ( 2) C 3 0.53 1.89 0.028 11. LP ( 1) O 2 81. RY ( 3) C 3 0.99 2.65 0.046 12. LP ( 2) O 2 39. BD*( 1) C 1- H 17 4.98 0.77 0.055 12. LP ( 2) O 2 40. BD*( 1) C 1- H 18 4.98 0.77 0.055 12. LP ( 2) O 2 44. BD*( 2) C 3- O 15 48.76 0.33 0.114 12. LP ( 2) O 2 61. RY ( 3) C 1 1.25 2.20 0.047 12. LP ( 2) O 2 82. RY ( 4) C 3 1.73 2.45 0.058 12. LP ( 2) O 2 83. RY ( 5) C 3 0.53 2.04 0.029 12. LP ( 2) O 2 86. RY ( 8) C 3 0.55 1.15 0.022 13. LP ( 1) O 15 41. BD*( 1) O 2- C 3 0.91 0.92 0.026 13. LP ( 1) O 15 42. BD*( 1) C 3- C 4 2.19 0.98 0.041 13. LP ( 1) O 15 79. RY ( 1) C 3 10.75 1.37 0.109 13. LP ( 1) O 15 85. RY ( 7) C 3 0.61 3.24 0.040 14. LP ( 2) O 15 38. BD*( 1) C 1- H 16 0.83 0.71 0.022 14. LP ( 2) O 15 41. BD*( 1) O 2- C 3 35.07 0.62 0.132 14. LP ( 2) O 15 42. BD*( 1) C 3- C 4 18.85 0.69 0.101 14. LP ( 2) O 15 80. RY ( 2) C 3 1.75 1.65 0.048 14. LP ( 2) O 15 81. RY ( 3) C 3 2.42 2.41 0.068 15. BD ( 1) C 1- O 2 42. BD*( 1) C 3- C 4 2.78 1.16 0.051 15. BD ( 1) C 1- O 2 79. RY ( 1) C 3 0.67 1.55 0.029 15. BD ( 1) C 1- O 2 85. RY ( 7) C 3 0.54 3.42 0.039 16. BD ( 1) C 1- H 16 41. BD*( 1) O 2- C 3 2.52 0.87 0.042 16. BD ( 1) C 1- H 16 69. RY ( 1) O 2 0.74 1.76 0.032 17. BD ( 1) C 1- H 17 70. RY ( 2) O 2 0.59 1.56 0.027 18. BD ( 1) C 1- H 18 70. RY ( 2) O 2 0.59 1.56 0.027 19. BD ( 1) O 2- C 3 38. BD*( 1) C 1- H 16 0.68 1.27 0.026 19. BD ( 1) O 2- C 3 45. BD*( 1) C 4- C 5 1.33 1.38 0.038 19. BD ( 1) O 2- C 3 60. RY ( 2) C 1 0.67 1.49 0.028 19. BD ( 1) O 2- C 3 89. RY ( 1) C 4 0.95 1.99 0.039 20. BD ( 1) C 3- C 4 37. BD*( 1) C 1- O 2 3.01 0.85 0.045 20. BD ( 1) C 3- C 4 45. BD*( 1) C 4- C 5 1.04 1.16 0.031 20. BD ( 1) C 3- C 4 46. BD*( 1) C 4- C 9 1.43 1.16 0.036 20. BD ( 1) C 3- C 4 48. BD*( 1) C 5- C 6 2.03 1.17 0.044 20. BD ( 1) C 3- C 4 56. BD*( 1) C 8- C 9 1.65 1.17 0.039 20. BD ( 1) C 3- C 4 99. RY ( 1) C 5 1.37 1.85 0.045 20. BD ( 1) C 3- C 4 139. RY ( 1) C 9 1.29 1.85 0.044 20. BD ( 1) C 3- C 4 154. RY ( 1) O 15 0.86 1.88 0.036 21. BD ( 1) C 3- O 15 42. BD*( 1) C 3- C 4 1.09 1.34 0.034 21. BD ( 1) C 3- O 15 46. BD*( 1) C 4- C 9 0.91 1.48 0.033 21. BD ( 1) C 3- O 15 89. RY ( 1) C 4 0.85 2.09 0.038 22. BD ( 2) C 3- O 15 44. BD*( 2) C 3- O 15 0.83 0.39 0.016 22. BD ( 2) C 3- O 15 47. BD*( 2) C 4- C 9 5.13 0.40 0.041 23. BD ( 1) C 4- C 5 41. BD*( 1) O 2- C 3 1.82 0.96 0.037 23. BD ( 1) C 4- C 5 42. BD*( 1) C 3- C 4 1.41 1.02 0.034 23. BD ( 1) C 4- C 5 46. BD*( 1) C 4- C 9 2.92 1.16 0.052 23. BD ( 1) C 4- C 5 48. BD*( 1) C 5- C 6 1.67 1.17 0.039 23. BD ( 1) C 4- C 5 50. BD*( 1) C 5- H 14 1.18 1.07 0.032 23. BD ( 1) C 4- C 5 52. BD*( 1) C 6- H 13 1.92 1.05 0.040 23. BD ( 1) C 4- C 5 58. BD*( 1) C 9- H 10 1.86 1.06 0.040 23. BD ( 1) C 4- C 5 79. RY ( 1) C 3 1.06 1.42 0.035 23. BD ( 1) C 4- C 5 109. RY ( 1) C 6 1.08 1.85 0.040 23. BD ( 1) C 4- C 5 110. RY ( 2) C 6 0.85 1.31 0.030 23. BD ( 1) C 4- C 5 139. RY ( 1) C 9 0.78 1.85 0.034 24. BD ( 1) C 4- C 9 42. BD*( 1) C 3- C 4 1.30 1.02 0.033 24. BD ( 1) C 4- C 9 43. BD*( 1) C 3- O 15 1.53 1.20 0.038 24. BD ( 1) C 4- C 9 45. BD*( 1) C 4- C 5 2.93 1.16 0.052 24. BD ( 1) C 4- C 9 50. BD*( 1) C 5- H 14 1.69 1.07 0.038 24. BD ( 1) C 4- C 9 56. BD*( 1) C 8- C 9 1.72 1.17 0.040 24. BD ( 1) C 4- C 9 57. BD*( 1) C 8- H 11 1.85 1.06 0.039 24. BD ( 1) C 4- C 9 58. BD*( 1) C 9- H 10 1.19 1.07 0.032 24. BD ( 1) C 4- C 9 99. RY ( 1) C 5 0.76 1.85 0.034 24. BD ( 1) C 4- C 9 129. RY ( 1) C 8 1.19 1.84 0.042 24. BD ( 1) C 4- C 9 130. RY ( 2) C 8 0.80 1.31 0.029 25. BD ( 2) C 4- C 9 44. BD*( 2) C 3- O 15 23.14 0.26 0.070 25. BD ( 2) C 4- C 9 49. BD*( 2) C 5- C 6 21.29 0.28 0.069 25. BD ( 2) C 4- C 9 54. BD*( 2) C 7- C 8 18.89 0.28 0.065 25. BD ( 2) C 4- C 9 83. RY ( 5) C 3 0.82 1.97 0.036 25. BD ( 2) C 4- C 9 101. RY ( 3) C 5 1.14 1.88 0.041 25. BD ( 2) C 4- C 9 132. RY ( 4) C 8 1.76 0.98 0.037 25. BD ( 2) C 4- C 9 142. RY ( 4) C 9 0.58 1.36 0.025 26. BD ( 1) C 5- C 6 42. BD*( 1) C 3- C 4 2.50 1.02 0.045 26. BD ( 1) C 5- C 6 45. BD*( 1) C 4- C 5 1.92 1.16 0.042 26. BD ( 1) C 5- C 6 50. BD*( 1) C 5- H 14 1.19 1.07 0.032 26. BD ( 1) C 5- C 6 51. BD*( 1) C 6- C 7 1.70 1.16 0.040 26. BD ( 1) C 5- C 6 52. BD*( 1) C 6- H 13 1.08 1.06 0.030 26. BD ( 1) C 5- C 6 55. BD*( 1) C 7- H 12 1.91 1.05 0.040 26. BD ( 1) C 5- C 6 90. RY ( 2) C 4 2.40 1.96 0.061 26. BD ( 1) C 5- C 6 119. RY ( 1) C 7 0.96 1.85 0.038 26. BD ( 1) C 5- C 6 120. RY ( 2) C 7 0.75 1.30 0.028 27. BD ( 2) C 5- C 6 47. BD*( 2) C 4- C 9 19.26 0.28 0.066 27. BD ( 2) C 5- C 6 54. BD*( 2) C 7- C 8 21.88 0.28 0.070 27. BD ( 2) C 5- C 6 91. RY ( 3) C 4 0.52 2.16 0.030 27. BD ( 2) C 5- C 6 122. RY ( 4) C 7 1.81 0.97 0.037 28. BD ( 1) C 5- H 14 45. BD*( 1) C 4- C 5 0.61 1.05 0.023 28. BD ( 1) C 5- H 14 46. BD*( 1) C 4- C 9 3.71 1.05 0.056 28. BD ( 1) C 5- H 14 48. BD*( 1) C 5- C 6 0.59 1.07 0.022 28. BD ( 1) C 5- H 14 51. BD*( 1) C 6- C 7 3.09 1.06 0.051 28. BD ( 1) C 5- H 14 90. RY ( 2) C 4 0.89 1.86 0.036 28. BD ( 1) C 5- H 14 109. RY ( 1) C 6 0.71 1.74 0.031 29. BD ( 1) C 6- C 7 48. BD*( 1) C 5- C 6 1.71 1.17 0.040 29. BD ( 1) C 6- C 7 50. BD*( 1) C 5- H 14 1.94 1.07 0.041 29. BD ( 1) C 6- C 7 52. BD*( 1) C 6- H 13 1.07 1.06 0.030 29. BD ( 1) C 6- C 7 53. BD*( 1) C 7- C 8 1.64 1.16 0.039 29. BD ( 1) C 6- C 7 55. BD*( 1) C 7- H 12 1.04 1.06 0.030 29. BD ( 1) C 6- C 7 57. BD*( 1) C 8- H 11 1.92 1.06 0.040 29. BD ( 1) C 6- C 7 99. RY ( 1) C 5 0.92 1.85 0.037 29. BD ( 1) C 6- C 7 100. RY ( 2) C 5 1.05 1.37 0.034 29. BD ( 1) C 6- C 7 129. RY ( 1) C 8 1.06 1.84 0.039 29. BD ( 1) C 6- C 7 130. RY ( 2) C 8 0.78 1.31 0.029 30. BD ( 1) C 6- H 13 45. BD*( 1) C 4- C 5 3.19 1.06 0.052 30. BD ( 1) C 6- H 13 48. BD*( 1) C 5- C 6 0.55 1.07 0.022 30. BD ( 1) C 6- H 13 53. BD*( 1) C 7- C 8 3.07 1.06 0.051 30. BD ( 1) C 6- H 13 99. RY ( 1) C 5 0.69 1.75 0.031 30. BD ( 1) C 6- H 13 119. RY ( 1) C 7 0.76 1.75 0.033 31. BD ( 1) C 7- C 8 51. BD*( 1) C 6- C 7 1.64 1.16 0.039 31. BD ( 1) C 7- C 8 52. BD*( 1) C 6- H 13 1.92 1.06 0.040 31. BD ( 1) C 7- C 8 55. BD*( 1) C 7- H 12 1.04 1.06 0.030 31. BD ( 1) C 7- C 8 56. BD*( 1) C 8- C 9 1.70 1.17 0.040 31. BD ( 1) C 7- C 8 57. BD*( 1) C 8- H 11 1.07 1.06 0.030 31. BD ( 1) C 7- C 8 58. BD*( 1) C 9- H 10 1.90 1.07 0.040 31. BD ( 1) C 7- C 8 109. RY ( 1) C 6 1.03 1.85 0.039 31. BD ( 1) C 7- C 8 110. RY ( 2) C 6 0.74 1.31 0.028 31. BD ( 1) C 7- C 8 139. RY ( 1) C 9 0.89 1.85 0.036 31. BD ( 1) C 7- C 8 140. RY ( 2) C 9 1.00 1.38 0.033 32. BD ( 2) C 7- C 8 47. BD*( 2) C 4- C 9 22.42 0.28 0.071 32. BD ( 2) C 7- C 8 49. BD*( 2) C 5- C 6 18.62 0.28 0.065 32. BD ( 2) C 7- C 8 112. RY ( 4) C 6 1.41 0.96 0.033 32. BD ( 2) C 7- C 8 142. RY ( 4) C 9 1.85 1.36 0.045 33. BD ( 1) C 7- H 12 48. BD*( 1) C 5- C 6 3.07 1.08 0.051 33. BD ( 1) C 7- H 12 56. BD*( 1) C 8- C 9 3.10 1.07 0.051 33. BD ( 1) C 7- H 12 109. RY ( 1) C 6 0.80 1.75 0.034 33. BD ( 1) C 7- H 12 129. RY ( 1) C 8 0.81 1.74 0.034 34. BD ( 1) C 8- C 9 42. BD*( 1) C 3- C 4 2.94 1.02 0.049 34. BD ( 1) C 8- C 9 46. BD*( 1) C 4- C 9 2.00 1.16 0.043 34. BD ( 1) C 8- C 9 53. BD*( 1) C 7- C 8 1.70 1.16 0.040 34. BD ( 1) C 8- C 9 55. BD*( 1) C 7- H 12 1.89 1.06 0.040 34. BD ( 1) C 8- C 9 57. BD*( 1) C 8- H 11 1.05 1.06 0.030 34. BD ( 1) C 8- C 9 58. BD*( 1) C 9- H 10 1.18 1.07 0.032 34. BD ( 1) C 8- C 9 89. RY ( 1) C 4 1.99 1.77 0.053 34. BD ( 1) C 8- C 9 119. RY ( 1) C 7 0.96 1.85 0.038 34. BD ( 1) C 8- C 9 120. RY ( 2) C 7 0.77 1.30 0.028 35. BD ( 1) C 8- H 11 46. BD*( 1) C 4- C 9 3.20 1.06 0.052 35. BD ( 1) C 8- H 11 51. BD*( 1) C 6- C 7 3.06 1.06 0.051 35. BD ( 1) C 8- H 11 56. BD*( 1) C 8- C 9 0.53 1.07 0.021 35. BD ( 1) C 8- H 11 119. RY ( 1) C 7 0.74 1.75 0.032 35. BD ( 1) C 8- H 11 139. RY ( 1) C 9 0.66 1.75 0.030 36. BD ( 1) C 9- H 10 45. BD*( 1) C 4- C 5 3.56 1.06 0.055 36. BD ( 1) C 9- H 10 46. BD*( 1) C 4- C 9 0.61 1.06 0.023 36. BD ( 1) C 9- H 10 53. BD*( 1) C 7- C 8 3.12 1.06 0.051 36. BD ( 1) C 9- H 10 56. BD*( 1) C 8- C 9 0.60 1.07 0.023 36. BD ( 1) C 9- H 10 90. RY ( 2) C 4 0.65 1.86 0.031 36. BD ( 1) C 9- H 10 129. RY ( 1) C 8 0.79 1.74 0.033 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.23987 2. CR ( 1) O 2 2.00000 -19.19137 3. CR ( 1) C 3 2.00000 -10.31303 4. CR ( 1) C 4 2.00000 -10.20469 5. CR ( 1) C 5 2.00000 -10.19712 6. CR ( 1) C 6 2.00000 -10.19700 7. CR ( 1) C 7 2.00000 -10.20132 8. CR ( 1) C 8 2.00000 -10.19766 9. CR ( 1) C 9 2.00000 -10.19957 10. CR ( 1) O 15 2.00000 -19.13164 11. LP ( 1) O 2 1.96460 -0.49750 43(v),38(v),79(v),59(v) 81(v),39(v),40(v),42(v) 80(v) 12. LP ( 2) O 2 1.79537 -0.31835 44(v),39(v),40(v),82(v) 61(v),86(v),83(v) 13. LP ( 1) O 15 1.97733 -0.54359 79(v),42(v),41(v),85(v) 14. LP ( 2) O 15 1.84512 -0.25093 41(v),42(v),81(v),80(v) 38(r) 15. BD ( 1) C 1- O 2 1.99124 -0.72382 42(v),79(v),85(v) 16. BD ( 1) C 1- H 16 1.99212 -0.50061 41(v),69(v) 17. BD ( 1) C 1- H 17 1.99558 -0.49858 70(v) 18. BD ( 1) C 1- H 18 1.99558 -0.49858 70(v) 19. BD ( 1) O 2- C 3 1.99305 -0.80952 45(v),89(v),38(v),60(v) 20. BD ( 1) C 3- C 4 1.97574 -0.58609 37(v),48(v),56(v),46(g) 99(v),139(v),45(g),154(v) 21. BD ( 1) C 3- O 15 1.99661 -0.90803 42(g),46(v),89(v) 22. BD ( 2) C 3- O 15 1.98293 -0.37209 47(v),44(g) 23. BD ( 1) C 4- C 5 1.97422 -0.58545 46(g),52(v),58(v),41(v) 48(g),42(g),50(g),109(v) 79(v),110(v),139(v) 24. BD ( 1) C 4- C 9 1.97672 -0.58932 45(g),57(v),56(g),50(v) 43(v),42(g),58(g),129(v) 130(v),99(v) 25. BD ( 2) C 4- C 9 1.63875 -0.24785 44(v),49(v),54(v),132(v) 101(v),83(v),142(g) 26. BD ( 1) C 5- C 6 1.98029 -0.58815 42(v),90(v),45(g),55(v) 51(g),50(g),52(g),119(v) 120(v) 27. BD ( 2) C 5- C 6 1.65053 -0.24730 54(v),47(v),122(v),91(v) 28. BD ( 1) C 5- H 14 1.98186 -0.48159 46(v),51(v),90(v),109(v) 45(g),48(g) 29. BD ( 1) C 6- C 7 1.98145 -0.58826 50(v),57(v),48(g),53(g) 52(g),129(v),100(v),55(g) 99(v),130(v) 30. BD ( 1) C 6- H 13 1.98350 -0.48793 45(v),53(v),119(v),99(v) 48(g) 31. BD ( 1) C 7- C 8 1.98153 -0.58877 52(v),58(v),56(g),51(g) 57(g),55(g),109(v),140(v) 139(v),110(v) 32. BD ( 2) C 7- C 8 1.64756 -0.24868 47(v),49(v),142(v),112(v) 33. BD ( 1) C 7- H 12 1.98386 -0.49093 56(v),48(v),129(v),109(v) 34. BD ( 1) C 8- C 9 1.98027 -0.58884 42(v),46(g),89(v),55(v) 53(g),58(g),57(g),119(v) 120(v) 35. BD ( 1) C 8- H 11 1.98364 -0.48898 46(v),51(v),119(v),139(v) 56(g) 36. BD ( 1) C 9- H 10 1.98228 -0.48660 45(v),53(v),129(v),90(v) 46(g),56(g) ------ non-Lewis ---------------------------------- 37. BD*( 1) C 1- O 2 0.01423 0.26807 38. BD*( 1) C 1- H 16 0.00793 0.45649 39. BD*( 1) C 1- H 17 0.01457 0.44845 40. BD*( 1) C 1- H 18 0.01457 0.44845 41. BD*( 1) O 2- C 3 0.10289 0.37274 42. BD*( 1) C 3- C 4 0.06511 0.43411 43. BD*( 1) C 3- O 15 0.01741 0.60738 44. BD*( 2) C 3- O 15 0.25932 0.01538 45. BD*( 1) C 4- C 5 0.02027 0.57058 46. BD*( 1) C 4- C 9 0.02199 0.56976 47. BD*( 2) C 4- C 9 0.36978 0.03277 48. BD*( 1) C 5- C 6 0.01391 0.58542 49. BD*( 2) C 5- C 6 0.29784 0.03611 50. BD*( 1) C 5- H 14 0.01437 0.48118 51. BD*( 1) C 6- C 7 0.01524 0.57354 52. BD*( 1) C 6- H 13 0.01240 0.46917 53. BD*( 1) C 7- C 8 0.01512 0.57350 54. BD*( 2) C 7- C 8 0.32554 0.03139 55. BD*( 1) C 7- H 12 0.01217 0.46677 56. BD*( 1) C 8- C 9 0.01453 0.58250 57. BD*( 1) C 8- H 11 0.01228 0.46733 58. BD*( 1) C 9- H 10 0.01320 0.47663 59. RY ( 1) C 1 0.00310 0.91954 60. RY ( 2) C 1 0.00144 0.67710 61. RY ( 3) C 1 0.00110 1.88624 62. RY ( 4) C 1 0.00052 1.86859 63. RY ( 5) C 1 0.00014 1.60939 64. RY ( 6) C 1 0.00011 0.72835 65. RY ( 7) C 1 0.00001 3.08139 66. RY ( 8) C 1 0.00000 1.90400 67. RY ( 9) C 1 0.00000 1.84432 68. RY (10) C 1 0.00000 2.88910 69. RY ( 1) O 2 0.00200 1.25981 70. RY ( 2) O 2 0.00169 1.06022 71. RY ( 3) O 2 0.00070 1.98729 72. RY ( 4) O 2 0.00031 1.98191 73. RY ( 5) O 2 0.00011 1.92694 74. RY ( 6) O 2 0.00004 2.19280 75. RY ( 7) O 2 0.00002 2.95270 76. RY ( 8) O 2 0.00001 1.86339 77. RY ( 9) O 2 0.00001 2.36610 78. RY (10) O 2 0.00001 2.62968 79. RY ( 1) C 3 0.02015 0.83090 80. RY ( 2) C 3 0.00735 1.39488 81. RY ( 3) C 3 0.00359 2.15630 82. RY ( 4) C 3 0.00336 2.12811 83. RY ( 5) C 3 0.00099 1.71799 84. RY ( 6) C 3 0.00099 2.34316 85. RY ( 7) C 3 0.00057 2.69644 86. RY ( 8) C 3 0.00027 0.83259 87. RY ( 9) C 3 0.00026 2.12041 88. RY (10) C 3 0.00001 2.32264 89. RY ( 1) C 4 0.00542 1.18028 90. RY ( 2) C 4 0.00490 1.37380 91. RY ( 3) C 4 0.00072 1.91013 92. RY ( 4) C 4 0.00065 1.35042 93. RY ( 5) C 4 0.00057 0.82095 94. RY ( 6) C 4 0.00022 1.79571 95. RY ( 7) C 4 0.00018 2.42015 96. RY ( 8) C 4 0.00007 3.71006 97. RY ( 9) C 4 0.00004 2.56597 98. RY (10) C 4 0.00000 2.39439 99. RY ( 1) C 5 0.00521 1.25990 100. RY ( 2) C 5 0.00251 0.78475 101. RY ( 3) C 5 0.00066 1.63371 102. RY ( 4) C 5 0.00043 0.98311 103. RY ( 5) C 5 0.00018 1.23504 104. RY ( 6) C 5 0.00011 2.36194 105. RY ( 7) C 5 0.00003 2.36658 106. RY ( 8) C 5 0.00003 3.87777 107. RY ( 9) C 5 0.00001 1.74512 108. RY (10) C 5 0.00000 2.34968 109. RY ( 1) C 6 0.00455 1.26111 110. RY ( 2) C 6 0.00207 0.72272 111. RY ( 3) C 6 0.00058 1.94233 112. RY ( 4) C 6 0.00038 0.71225 113. RY ( 5) C 6 0.00014 1.41581 114. RY ( 6) C 6 0.00011 2.12491 115. RY ( 7) C 6 0.00004 3.98888 116. RY ( 8) C 6 0.00000 2.19863 117. RY ( 9) C 6 0.00000 1.70040 118. RY (10) C 6 0.00000 2.34172 119. RY ( 1) C 7 0.00441 1.26592 120. RY ( 2) C 7 0.00199 0.71407 121. RY ( 3) C 7 0.00065 1.91923 122. RY ( 4) C 7 0.00039 0.72171 123. RY ( 5) C 7 0.00012 2.21097 124. RY ( 6) C 7 0.00011 1.40364 125. RY ( 7) C 7 0.00003 3.87313 126. RY ( 8) C 7 0.00000 2.16851 127. RY ( 9) C 7 0.00000 1.70180 128. RY (10) C 7 0.00000 2.36738 129. RY ( 1) C 8 0.00484 1.24900 130. RY ( 2) C 8 0.00209 0.72527 131. RY ( 3) C 8 0.00059 1.91411 132. RY ( 4) C 8 0.00040 0.73405 133. RY ( 5) C 8 0.00015 1.19869 134. RY ( 6) C 8 0.00012 2.32724 135. RY ( 7) C 8 0.00004 3.97995 136. RY ( 8) C 8 0.00000 2.31832 137. RY ( 9) C 8 0.00000 1.70235 138. RY (10) C 8 0.00000 2.24533 139. RY ( 1) C 9 0.00478 1.25974 140. RY ( 2) C 9 0.00225 0.78650 141. RY ( 3) C 9 0.00074 1.49702 142. RY ( 4) C 9 0.00046 1.11133 143. RY ( 5) C 9 0.00014 1.48664 144. RY ( 6) C 9 0.00011 2.17512 145. RY ( 7) C 9 0.00004 2.36772 146. RY ( 8) C 9 0.00003 3.81618 147. RY ( 9) C 9 0.00001 1.75062 148. RY (10) C 9 0.00000 2.33794 149. RY ( 1) H 10 0.00095 0.61118 150. RY ( 1) H 11 0.00077 0.57838 151. RY ( 1) H 12 0.00078 0.57601 152. RY ( 1) H 13 0.00077 0.57851 153. RY ( 1) H 14 0.00140 0.61297 154. RY ( 1) O 15 0.00126 1.29247 155. RY ( 2) O 15 0.00065 1.02828 156. RY ( 3) O 15 0.00013 2.23868 157. RY ( 4) O 15 0.00010 1.42392 158. RY ( 5) O 15 0.00006 2.51541 159. RY ( 6) O 15 0.00004 2.72028 160. RY ( 7) O 15 0.00003 1.82696 161. RY ( 8) O 15 0.00000 2.40559 162. RY ( 9) O 15 0.00000 2.01427 163. RY (10) O 15 0.00000 2.43642 164. RY ( 1) H 16 0.00056 0.60576 165. RY ( 1) H 17 0.00150 0.64034 166. RY ( 1) H 18 0.00150 0.64034 ------------------------------- Total Lewis 70.23168 ( 97.5440%) Valence non-Lewis 1.65466 ( 2.2981%) Rydberg non-Lewis 0.11366 ( 0.1579%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 15 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 D 3 15 S 4 5 D 4 9 D 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3148266 words of 99904802 available 78 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 30 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.36 above minimum (rhomin=1.76832) Initial loops searched 89 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.95 kcal/mol for reference 3 Delocalization list threshold set to 1.95 kcal/mol for reference 4 Reference 1: rho*=1.76832, f(w)=0.96459 converged after 120 iterations Reference 2: rho*=1.77258, f(w)=0.96470 converged after 120 iterations Reference 3: rho*=2.11672, f(w)=0.95103 converged after 84 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 4: rho*=2.12098, f(w)=0.95107 converged after 83 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 4): D(W)=0.03861, F(W)=0.28220 converged after 197 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.36041 1.76832 0.07229 0.96459 0.97924 0.97924 2 0.36036 1.77258 0.07251 0.96470 0.97929 0.97929 3 0.13964 2.11672 0.09243 0.95103 0.95682 0.95682 4 0.13959 2.12098 0.09260 0.95107 0.95684 0.95684 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 4. C 0 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 8. C 0 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 9. C 0 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 15. O 0 0 2 0 0 0 0 0 0 0 0 0 0 0 2 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 ---- --- 1. C 1 2. O 0 3. C 0 4. C 0 5. C 0 6. C 0 7. C 0 8. C 0 9. C 0 10. H 0 11. H 0 12. H 0 13. H 0 14. H 0 15. O 0 16. H 0 17. H 0 18. H 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 23.83 2*(2) 23.79 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9 3*(2) 9.06 O 2- C 3, ( C 3- O 15), ( O 2), O 15 4*(2) 9.00 O 2- C 3, ( C 3- O 15), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), O 15 5 2.41 ( C 4- C 9), ( C 7- C 8), C 8- C 9, C 4 6 1.94 C 3- C 4, ( C 3- O 15), ( C 4- C 9), O 15 7 1.93 ( O 2- C 3), C 3- O 15, C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 2, ( O 15) 8 1.93 ( O 2- C 3), C 3- O 15, O 2, ( O 15) 9 1.92 C 3- C 4, ( C 3- O 15), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 15 10 1.50 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 11 1.40 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6 12 1.21 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 9 13 (2) 1.17 ( C 3- C 4), C 3- O 15, C 4, ( O 15) 14 (2) 1.17 ( C 3- C 4), C 3- O 15, C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 4, ( O 15) 15 1.12 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 16 0.83 O 2- C 3, ( C 3- O 15), ( C 4- C 9), ( C 7- C 8), C 8- C 9, ( O 2), C 4, O 15 17 0.48 ( C 4- C 9), ( C 7- C 8), C 8- C 9, C 7 18 0.45 O 2- C 3, ( C 3- O 15), C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( O 2), C 9, O 15 19 0.41 O 2- C 3, ( C 3- O 15), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 5, O 15 20 0.39 O 2- C 3, ( C 3- O 15), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 8, O 15 21 (2) 0.37 O 2- C 3, ( C 3- C 4), ( O 2), C 4 22 0.37 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), C 4 23 0.35 O 2- C 3, ( C 3- O 15), C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( O 2), C 6, O 15 24 0.35 O 2- C 3, ( C 3- O 15), ( C 4- C 9), ( C 7- C 8), C 8- C 9, ( O 2), C 7, O 15 25 0.31 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 1 26 0.31 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 1 27 0.27 C 1- O 2, ( C 1- H 17), ( O 2), H 17 28 0.27 C 1- O 2, ( C 1- H 18), ( O 2), H 18 29 0.27 C 1- O 2, ( C 1- H 17), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), H 17 30 0.27 C 1- O 2, ( C 1- H 18), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), H 18 31 0.25 C 3- C 4, ( C 3- O 15), ( C 4- C 9), C 9 32 0.25 C 3- C 4, ( C 3- O 15), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 5 33 0.21 C 1- O 2, ( C 1- H 16), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), H 16 34 0.21 C 1- O 2, ( C 1- H 16), ( O 2), H 16 35 0.18 O 2- C 3, O 2- C 3, ( C 3- O 15), ( C 3- O 15), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), ( O 2), O 15, O 15 36 0.18 O 2- C 3, O 2- C 3, ( C 3- O 15), ( C 3- O 15), ( O 2), ( O 2), O 15, O 15 37 0.17 C 4- C 5, C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), ( C 5- H 14), C 6- C 7, ( C 7- C 8), C 8- C 9, C 9 38 0.17 C 4- C 5, ( C 4- C 9), ( C 5- H 14), C 9 39 0.15 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- H 12), C 9 40 0.15 C 7- C 8, ( C 7- H 12), ( C 8- C 9), C 9 41 0.15 ( C 4- C 9), C 8- C 9, ( C 8- H 11), C 4 42 0.15 C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 11), C 4 43 0.14 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- H 10), C 5 44 0.14 ( C 4- C 5), C 4- C 9, ( C 9- H 10), C 5 45 0.14 O 2- C 3, ( C 3- O 15), ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), C 4, C 9, O 15 46 0.14 O 2- C 3, ( C 3- O 15), ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( O 2), C 4, C 5, O 15 47 0.14 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 9- H 10), C 7 48 0.14 O 2- C 3, ( C 3- O 15), ( C 4- C 5), ( C 4- C 9), ( O 2), C 4, C 9, O 15 49 0.14 ( C 7- C 8), C 8- C 9, ( C 9- H 10), C 7 50 0.14 O 2- C 3, ( C 3- O 15), ( C 4- C 5), ( C 4- C 9), ( O 2), C 4, C 5, O 15 51 0.13 ( C 4- C 9), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 5, C 6 52 0.13 ( C 4- C 5), ( C 5- C 6), C 5, C 6 53 0.13 ( C 4- C 9), C 6- C 7, ( C 6- H 13), ( C 7- C 8), C 8- C 9, C 4 54 0.13 ( C 4- C 5), C 5- C 6, ( C 6- H 13), C 4 55 0.13 C 6- C 7, ( C 6- H 13), ( C 7- C 8), C 8 56 0.13 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 13), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8 57 0.13 C 4- C 5, ( C 4- C 9), ( C 5- H 14), ( C 7- C 8), C 8- C 9, C 7 58 0.13 C 5- C 6, ( C 5- H 14), ( C 6- C 7), C 7 59 0.12 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 8- C 9, ( C 8- H 11), C 6 60 0.12 ( C 6- C 7), C 7- C 8, ( C 8- H 11), C 6 61 0.11 ( C 4- C 5), ( C 5- H 14), C 5, H 14 62 0.11 ( C 4- C 9), ( C 5- C 6), ( C 5- H 14), C 6- C 7, ( C 7- C 8), C 8- C 9, C 5, H 14 63 0.10 ( C 8- C 9), ( C 9- H 10), C 9, H 10 64 0.10 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 9- H 10), C 9, H 10 65-190 5.92 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0081 1.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.3965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0095 1.7756 1.2135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6129 --- 0.6365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3965 --- 0.5770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.2135 0.0042 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6365 --- 0.9136 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.5770 --- 0.0852 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9988 0.0808 1.4433 0.0000 0.0000 0.0000 1.4409 c 0.0000 0.0000 0.9136 --- 1.3669 0.0000 0.0000 0.0000 1.3703 i 0.0000 0.0000 0.0852 --- 0.0763 0.0000 0.0000 0.0000 0.0706 5. C t 0.0000 0.0000 0.0000 1.4433 0.0360 1.4808 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3669 --- 1.4281 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0763 --- 0.0527 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4808 0.0306 1.4728 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4281 --- 1.4330 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0527 --- 0.0398 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4728 0.0208 1.4767 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4330 --- 1.4350 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0398 --- 0.0417 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4767 0.0296 1.4798 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4350 --- 1.4286 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 --- 0.0511 9. C t 0.0000 0.0000 0.0000 1.4409 0.0000 0.0000 0.0000 1.4798 0.0402 c 0.0000 0.0000 0.0000 1.3703 0.0000 0.0000 0.0000 1.4286 --- i 0.0000 0.0000 0.0000 0.0706 0.0000 0.0000 0.0000 0.0511 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7305 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2565 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9877 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7456 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2422 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9878 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7460 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2418 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9881 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7446 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2435 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.9863 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7247 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2616 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 1.7774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.0771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.7003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9948 0.9931 0.9931 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7712 0.7655 0.7655 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2236 0.2276 0.2276 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.7774 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.0771 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.7003 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.9863 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7247 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2616 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7446 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2435 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0060 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 2.2175 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9904 2.9151 1.0753 2. O 2.2229 1.2494 0.9735 3. C 3.9896 2.6271 1.3625 4. C 3.8830 3.6508 0.2321 5. C 3.9104 3.5197 0.3907 6. C 3.9417 3.6057 0.3360 7. C 3.9373 3.6140 0.3233 8. C 3.9442 3.6092 0.3349 9. C 3.9076 3.5295 0.3782 10. H 0.9869 0.7305 0.2565 11. H 0.9877 0.7456 0.2422 12. H 0.9878 0.7460 0.2418 13. H 0.9881 0.7446 0.2435 14. H 0.9863 0.7247 0.2616 15. O 1.7774 1.0771 0.7003 16. H 0.9948 0.7712 0.2236 17. H 0.9931 0.7655 0.2276 18. H 0.9931 0.7655 0.2276 $NRTSTR STR ! Wgt = 23.83% LONE 2 2 15 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 D 3 15 S 4 5 D 4 9 D 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt = 23.79% LONE 2 2 15 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 D 3 15 D 4 5 S 4 9 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 END END STR ! Wgt = 9.06% LONE 2 1 15 3 END BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 3 4 S 3 15 S 4 5 D 4 9 D 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 END END STR ! Wgt = 9.00% LONE 2 1 15 3 END BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 3 4 S 3 15 D 4 5 S 4 9 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 END END $END Maximum scratch memory used by NBO was 3297665 words Maximum scratch memory used by G09NBO was 154165 words Read Unf file /scratch/webmo-13362/104221/Gau-6890.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H8O2 NAtoms= 18 NBasis= 166 NBsUse= 166 ICharg= 0 Multip= 1 NE= 72 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= 18 LenBuf= 4000 N= 18 0 0 0 0 Recovered energy= -460.128736732 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C8H8O2\BESSELMAN\12-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C8H8O2\\0,1\C\O,1,1.435391697\C,2,1.354283596,1,115.1648884\C,3,1.490 650116,2,112.5467868,1,180.,0\C,4,1.401290922,3,117.75369,2,180.,0\C,5 ,1.392496713,4,120.1181713,3,180.,0\C,6,1.397256786,5,119.9721942,4,0. ,0\C,7,1.397064257,6,120.0794554,5,0.,0\C,4,1.402089085,5,119.8070783, 6,0.,0\H,9,1.084087332,4,119.5489684,5,180.,0\H,8,1.086533859,9,119.80 31492,4,180.,0\H,7,1.086874333,6,119.9726574,5,180.,0\H,6,1.086477917, 7,120.116091,8,180.,0\H,5,1.0850562,6,121.2762898,7,180.,0\O,3,1.21567 7078,4,124.5649049,5,0.,0\H,1,1.090522314,2,105.5029794,3,180.,0\H,1,1 .093297306,2,110.5819915,3,-60.34466299,0\H,1,1.093297306,2,110.581991 5,3,60.34466299,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-460.1287367 \RMSD=6.900e-09\Dipole=-0.6501423,0.,0.3396817\Quadrupole=-1.1115576,- 3.7982934,4.909851,0.,4.4205534,0.\PG=CS [SG(C8H6O2),X(H2)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 2 minutes 27.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 12 15:46:47 2017.