Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114016/Gau-9826.inp" -scrdir="/scratch/webmo-13362/114016/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9827. 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 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #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; ------------------------------------- C5H12O methyl tert-butyl ether (MTBE) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 8 B9 3 A8 4 D7 0 H 8 B10 3 A9 4 D8 0 C 3 B11 4 A10 5 D9 0 H 12 B12 3 A11 4 D10 0 H 12 B13 3 A12 4 D11 0 H 12 B14 3 A13 4 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 1.40975 B2 1.45093 B3 1.53581 B4 1.09485 B5 1.09485 B6 1.09525 B7 1.5355 B8 1.0948 B9 1.09644 B10 1.09585 B11 1.5355 B12 1.0948 B13 1.09585 B14 1.09644 B15 1.09437 B16 1.10054 B17 1.10054 A1 120.35766 A2 114.31637 A3 112.00709 A4 112.00709 A5 109.02578 A6 110.10475 A7 109.97977 A8 111.44069 A9 110.46816 A10 110.10475 A11 109.97977 A12 110.46816 A13 111.44069 A14 105.77294 A15 113.25268 A16 113.25268 D1 0. D2 -61.13972 D3 61.13972 D4 180. D5 -179.91725 D6 178.20596 D7 -61.43455 D8 59.08474 D9 57.6378 D10 -178.20596 D11 -59.08474 D12 61.43455 D13 180. D14 -61.91039 D15 61.91039 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 1.409748 3 6 0 1.251990 0.000000 2.143043 4 6 0 2.505020 0.000000 1.254996 5 1 0 2.556440 -0.889007 0.618027 6 1 0 2.556440 0.889007 0.618027 7 1 0 3.395028 0.000000 1.893313 8 6 0 1.222747 1.263853 3.014588 9 1 0 0.312975 1.277419 3.623450 10 1 0 2.089965 1.309261 3.683960 11 1 0 1.223642 2.162212 2.387019 12 6 0 1.222747 -1.263853 3.014588 13 1 0 0.312975 -1.277419 3.623450 14 1 0 1.223642 -2.162212 2.387019 15 1 0 2.089965 -1.309261 3.683960 16 1 0 -1.053163 0.000000 -0.297478 17 1 0 0.476100 0.892045 -0.434479 18 1 0 0.476100 -0.892045 -0.434479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409748 0.000000 3 C 2.481957 1.450931 0.000000 4 C 2.801810 2.509795 1.535809 0.000000 5 H 2.776270 2.820025 2.194902 1.094854 0.000000 6 H 2.776270 2.820025 2.194902 1.094854 1.778014 7 H 3.887268 3.429293 2.157539 1.095246 1.766329 8 C 3.490011 2.380746 1.535504 2.517481 3.486696 9 H 3.854756 2.574924 2.169137 3.470797 4.331178 10 H 4.433247 3.354722 2.188788 2.790394 3.801305 11 H 3.445334 2.669742 2.176118 2.756550 3.770361 12 C 3.490011 2.380746 1.535504 2.517481 2.768167 13 H 3.854756 2.574924 2.169137 3.470797 3.770486 14 H 3.445334 2.669742 2.176118 2.756550 2.554747 15 H 4.433247 3.354722 2.188788 2.790394 3.129561 16 H 1.094370 2.005934 3.357063 3.882118 3.828540 17 H 1.100539 2.103232 2.835730 2.786859 2.933893 18 H 1.100539 2.103232 2.835730 2.786859 2.331436 6 7 8 9 10 6 H 0.000000 7 H 1.766329 0.000000 8 C 2.768167 2.751978 0.000000 9 H 3.770486 3.758221 1.094798 0.000000 10 H 3.129561 2.573668 1.096443 1.778305 0.000000 11 H 2.554747 3.103840 1.095852 1.772268 1.777665 12 C 3.486696 2.751978 2.527706 2.767031 2.796612 13 H 4.331178 3.758221 2.767031 2.554838 3.138832 14 H 3.770361 3.103840 3.483068 3.766847 3.805745 15 H 3.801305 2.573668 2.796612 3.138832 2.618522 16 H 3.828540 4.958424 4.212704 4.344170 5.238823 17 H 2.331436 3.838554 3.548491 4.079450 4.442990 18 H 2.933893 3.838554 4.135389 4.604343 4.940834 11 12 13 14 15 11 H 0.000000 12 C 3.483068 0.000000 13 H 3.766847 1.094798 0.000000 14 H 4.324424 1.095852 1.772268 0.000000 15 H 3.805745 1.096443 1.778305 1.777665 0.000000 16 H 4.131045 4.212704 4.344170 4.131045 5.238823 17 H 3.183237 4.135389 4.604343 4.224708 4.940834 18 H 4.224708 3.548491 4.079450 3.183237 4.442990 16 17 18 16 H 0.000000 17 H 1.775714 0.000000 18 H 1.775714 1.784090 0.000000 Stoichiometry C5H12O Framework group CS[SG(C3H2O),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239935 -2.059831 0.000000 2 8 0 -0.614438 -0.938477 0.000000 3 6 0 -0.062980 0.403572 0.000000 4 6 0 1.471914 0.456588 0.000000 5 1 0 1.898848 -0.018912 0.889007 6 1 0 1.898848 -0.018912 -0.889007 7 1 0 1.793002 1.503711 0.000000 8 6 0 -0.614438 1.079102 -1.263853 9 1 0 -1.707096 1.012044 -1.277419 10 1 0 -0.330298 2.137114 -1.309261 11 1 0 -0.233390 0.580458 -2.162212 12 6 0 -0.614438 1.079102 1.263853 13 1 0 -1.707096 1.012044 1.277419 14 1 0 -0.233390 0.580458 2.162212 15 1 0 -0.330298 2.137114 1.309261 16 1 0 -0.417496 -2.934720 0.000000 17 1 0 0.881953 -2.116889 -0.892045 18 1 0 0.881953 -2.116889 0.892045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3373532 2.6821485 2.6663456 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 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 **** 6 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 **** 7 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 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 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 **** 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 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 **** 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 73 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4248290182 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 114 RedAO= T EigKep= 4.00D-03 NBF= 73 41 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 73 41 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=32387190. 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) = -272.970147828 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0097 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13056 -10.23878 -10.22013 -10.17672 -10.16694 Alpha occ. eigenvalues -- -10.16694 -1.01132 -0.79207 -0.69663 -0.68181 Alpha occ. eigenvalues -- -0.66480 -0.54377 -0.47963 -0.45705 -0.45464 Alpha occ. eigenvalues -- -0.41410 -0.41358 -0.39025 -0.38669 -0.37108 Alpha occ. eigenvalues -- -0.36273 -0.34040 -0.33394 -0.29255 -0.23698 Alpha virt. eigenvalues -- 0.07746 0.10771 0.13049 0.13390 0.15386 Alpha virt. eigenvalues -- 0.16133 0.16496 0.17702 0.18498 0.19700 Alpha virt. eigenvalues -- 0.20424 0.20758 0.22000 0.23446 0.24731 Alpha virt. eigenvalues -- 0.26919 0.27878 0.49383 0.50910 0.51969 Alpha virt. eigenvalues -- 0.55383 0.55674 0.56221 0.61234 0.61732 Alpha virt. eigenvalues -- 0.64967 0.68500 0.70574 0.73682 0.74612 Alpha virt. eigenvalues -- 0.83336 0.85112 0.85952 0.86494 0.88576 Alpha virt. eigenvalues -- 0.90017 0.90483 0.91089 0.91747 0.94121 Alpha virt. eigenvalues -- 0.95032 0.95355 0.97659 0.98988 1.01828 Alpha virt. eigenvalues -- 1.05786 1.15645 1.20250 1.34467 1.36924 Alpha virt. eigenvalues -- 1.38760 1.41296 1.44332 1.62767 1.64847 Alpha virt. eigenvalues -- 1.70288 1.72792 1.78164 1.80065 1.87165 Alpha virt. eigenvalues -- 1.88134 1.90096 2.01532 2.07512 2.08580 Alpha virt. eigenvalues -- 2.09818 2.11810 2.15516 2.22643 2.22996 Alpha virt. eigenvalues -- 2.25148 2.25905 2.26717 2.27124 2.36813 Alpha virt. eigenvalues -- 2.39104 2.39541 2.61026 2.64837 2.65025 Alpha virt. eigenvalues -- 2.71951 2.90787 2.94286 3.98109 4.19936 Alpha virt. eigenvalues -- 4.24848 4.32083 4.35756 4.64469 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13056 -10.23878 -10.22013 -10.17672 -10.16694 1 1 C 1S 0.00002 -0.00028 0.99294 0.00002 0.00000 2 2S 0.00028 -0.00030 0.04918 -0.00033 0.00000 3 2PX -0.00029 0.00000 -0.00033 -0.00018 0.00000 4 2PY 0.00032 -0.00015 0.00069 -0.00008 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 6 3S -0.00188 0.00074 -0.01404 0.00190 0.00000 7 3PX 0.00069 0.00011 -0.00066 0.00074 0.00000 8 3PY -0.00077 0.00063 -0.00015 0.00093 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 10 4XX 0.00018 -0.00006 -0.00896 -0.00014 0.00000 11 4YY 0.00021 0.00000 -0.00889 -0.00008 0.00000 12 4ZZ 0.00003 -0.00010 -0.00911 -0.00012 0.00000 13 4XY -0.00020 -0.00004 -0.00015 -0.00003 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 16 2 O 1S 0.99272 -0.00018 -0.00011 0.00004 0.00000 17 2S 0.02582 -0.00055 -0.00012 0.00017 0.00000 18 2PX 0.00091 -0.00006 0.00001 0.00001 0.00000 19 2PY 0.00000 -0.00010 0.00006 -0.00003 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00011 21 3S 0.01255 0.00464 0.00171 -0.00137 0.00000 22 3PX 0.00019 0.00043 -0.00040 -0.00051 0.00000 23 3PY 0.00015 0.00128 0.00009 0.00008 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00044 25 4XX -0.00826 -0.00035 -0.00039 0.00013 0.00000 26 4YY -0.00832 -0.00079 -0.00056 0.00012 0.00000 27 4ZZ -0.00815 -0.00031 0.00001 0.00003 0.00000 28 4XY 0.00003 -0.00027 0.00039 0.00002 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 31 3 C 1S -0.00001 0.99342 0.00017 -0.00180 0.00000 32 2S 0.00004 0.04994 -0.00026 -0.00021 0.00000 33 2PX -0.00018 -0.00016 -0.00013 -0.00005 0.00000 34 2PY -0.00026 -0.00048 0.00013 -0.00005 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 36 3S -0.00119 -0.02530 0.00050 0.00380 0.00000 37 3PX 0.00031 0.00055 0.00083 0.00210 0.00000 38 3PY 0.00076 -0.00038 -0.00086 -0.00056 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00198 40 4XX 0.00011 -0.00826 -0.00004 -0.00034 0.00000 41 4YY 0.00031 -0.00821 0.00006 -0.00006 0.00000 42 4ZZ 0.00005 -0.00831 -0.00016 -0.00012 0.00000 43 4XY 0.00018 0.00003 0.00002 -0.00003 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 46 4 C 1S 0.00000 0.00160 -0.00017 0.99295 0.00000 47 2S 0.00004 -0.00023 -0.00025 0.05034 0.00000 48 2PX 0.00000 -0.00005 0.00010 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0.03569 69 2PX 0.00000 0.00004 0.00000 -0.00015 0.00001 70 2PY -0.00009 0.00001 -0.00002 0.00002 0.00004 71 2PZ 0.00002 0.00007 0.00002 -0.00003 0.00013 72 3S -0.00020 0.00628 0.00015 0.00105 -0.01258 73 3PX 0.00001 0.00078 -0.00008 0.00078 -0.00006 74 3PY 0.00047 -0.00158 0.00022 0.00009 0.00001 75 3PZ -0.00004 0.00232 0.00026 0.00010 -0.00099 76 4XX 0.00003 -0.00015 0.00000 -0.00004 -0.00637 77 4YY -0.00004 -0.00016 -0.00001 -0.00012 -0.00636 78 4ZZ 0.00002 -0.00026 0.00007 -0.00008 -0.00648 79 4XY -0.00001 0.00005 0.00003 0.00000 0.00003 80 4XZ 0.00000 -0.00009 0.00001 0.00003 -0.00003 81 4YZ 0.00005 0.00009 0.00000 -0.00001 0.00003 82 9 H 1S 0.00009 -0.00024 0.00002 0.00001 0.00003 83 2S -0.00005 -0.00019 -0.00006 0.00042 0.00216 84 10 H 1S -0.00001 -0.00017 -0.00002 -0.00009 0.00003 85 2S -0.00030 0.00006 -0.00007 -0.00037 0.00217 86 11 H 1S 0.00006 -0.00024 0.00001 -0.00008 -0.00003 87 2S 0.00014 -0.00013 0.00017 -0.00033 0.00162 88 12 C 1S 0.00002 0.00134 0.00001 -0.00050 -0.70214 89 2S 0.00018 -0.00032 0.00002 -0.00032 -0.03569 90 2PX 0.00000 0.00004 0.00000 -0.00015 -0.00001 91 2PY -0.00009 0.00001 -0.00002 0.00002 -0.00004 92 2PZ -0.00002 -0.00007 -0.00002 0.00003 0.00013 93 3S -0.00020 0.00628 0.00015 0.00105 0.01258 94 3PX 0.00001 0.00078 -0.00008 0.00078 0.00006 95 3PY 0.00047 -0.00158 0.00022 0.00009 -0.00001 96 3PZ 0.00004 -0.00232 -0.00026 -0.00010 -0.00099 97 4XX 0.00003 -0.00015 0.00000 -0.00004 0.00637 98 4YY -0.00004 -0.00016 -0.00001 -0.00012 0.00636 99 4ZZ 0.00002 -0.00026 0.00007 -0.00008 0.00648 100 4XY -0.00001 0.00005 0.00003 0.00000 -0.00003 101 4XZ 0.00000 0.00009 -0.00001 -0.00003 -0.00003 102 4YZ -0.00005 -0.00009 0.00000 0.00001 0.00003 103 13 H 1S 0.00009 -0.00024 0.00002 0.00001 -0.00003 104 2S -0.00005 -0.00019 -0.00006 0.00042 -0.00216 105 14 H 1S 0.00006 -0.00024 0.00001 -0.00008 0.00003 106 2S 0.00014 -0.00013 0.00017 -0.00033 -0.00162 107 15 H 1S -0.00001 -0.00017 -0.00002 -0.00009 -0.00003 108 2S -0.00030 0.00006 -0.00007 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0.00000 0.00004 0.00000 0.00001 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 99 4ZZ 0.00000 0.00000 -0.00007 0.00000 -0.00004 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00030 0.00000 0.00002 104 2S 0.00000 0.00030 0.00370 0.00001 0.00018 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 -0.00006 0.00000 -0.00010 107 15 H 1S 0.00000 0.00000 0.00001 0.00000 0.00002 108 2S 0.00001 0.00002 0.00018 0.00002 0.00003 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00005 0.00000 -0.00009 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00001 0.00000 0.00003 86 87 88 89 90 86 11 H 1S 0.21228 87 2S 0.10843 0.14557 88 12 C 1S 0.00000 0.00000 2.05168 89 2S 0.00000 0.00011 -0.01195 0.30261 90 2PX 0.00000 0.00001 0.00000 0.00000 0.40232 91 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00040 0.00000 0.00000 0.00000 93 3S 0.00009 0.00194 -0.03465 0.24232 0.00000 94 3PX 0.00001 0.00009 0.00000 0.00000 0.11090 95 3PY 0.00001 0.00008 0.00000 0.00000 0.00000 96 3PZ 0.00016 0.00284 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00147 0.00001 0.00000 98 4YY 0.00000 0.00000 -0.00144 -0.00069 0.00000 99 4ZZ 0.00000 -0.00002 -0.00136 -0.00216 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00001 -0.00172 0.02823 0.09657 104 2S 0.00000 -0.00006 -0.00065 0.01156 0.05940 105 14 H 1S 0.00000 0.00000 -0.00170 0.02787 0.01207 106 2S 0.00000 -0.00020 -0.00059 0.01097 0.00721 107 15 H 1S 0.00000 0.00000 -0.00167 0.02665 0.00673 108 2S 0.00000 -0.00010 -0.00027 0.00679 0.00416 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 111 17 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 112 2S 0.00003 -0.00021 0.00000 -0.00001 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00005 0.00000 0.00004 0.00002 91 92 93 94 95 91 2PY 0.40011 92 2PZ 0.00000 0.39132 93 3S 0.00000 0.00000 0.34691 94 3PX 0.00000 0.00000 0.00000 0.09811 95 3PY 0.09733 0.00000 0.00000 0.00000 0.07720 96 3PZ 0.00000 0.10827 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00014 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00052 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00107 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00044 -0.00001 0.03424 0.06417 0.00002 104 2S 0.00019 0.00002 0.00474 0.06144 0.00005 105 14 H 1S 0.02072 0.06382 0.03288 0.00847 0.01215 106 2S 0.01245 0.04192 0.00039 0.00713 0.01174 107 15 H 1S 0.09016 0.00011 0.03299 0.00419 0.05463 108 2S 0.06100 0.00019 -0.00620 0.00336 0.05506 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00000 -0.00003 0.00000 -0.00019 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 112 2S -0.00001 -0.00001 -0.00031 -0.00005 0.00014 113 18 H 1S 0.00000 0.00000 0.00001 0.00002 0.00000 114 2S 0.00009 0.00001 0.00075 0.00053 0.00032 96 97 98 99 100 96 3PZ 0.09554 97 4XX 0.00000 0.00181 98 4YY 0.00000 -0.00020 0.00157 99 4ZZ 0.00000 -0.00018 -0.00012 0.00140 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00039 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00001 0.00749 -0.00087 -0.00092 0.00004 104 2S 0.00005 0.00631 -0.00220 -0.00243 0.00001 105 14 H 1S 0.04267 -0.00072 -0.00059 0.00308 0.00035 106 2S 0.04460 -0.00166 -0.00103 0.00361 0.00007 107 15 H 1S 0.00006 -0.00084 0.00646 -0.00094 0.00104 108 2S 0.00026 -0.00211 0.00611 -0.00253 0.00023 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00003 0.00000 0.00000 0.00000 0.00000 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00020 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00008 0.00000 -0.00001 0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00056 102 4YZ 0.00000 0.00073 103 13 H 1S 0.00001 0.00000 0.21163 104 2S 0.00000 0.00000 0.10503 0.13816 105 14 H 1S 0.00138 0.00225 -0.00041 -0.00585 0.21228 106 2S 0.00029 0.00046 -0.00614 -0.01606 0.10843 107 15 H 1S 0.00000 0.00003 -0.00043 -0.00584 -0.00043 108 2S 0.00000 0.00001 -0.00681 -0.01581 -0.00675 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00001 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00005 0.00003 106 107 108 109 110 106 2S 0.14557 107 15 H 1S -0.00609 0.21258 108 2S -0.01566 0.11314 0.16237 109 16 H 1S 0.00000 0.00000 0.00000 0.21644 110 2S -0.00004 0.00000 0.00000 0.10652 0.13338 111 17 H 1S 0.00000 0.00000 0.00000 -0.00048 -0.00678 112 2S 0.00005 0.00000 0.00003 -0.00780 -0.02127 113 18 H 1S -0.00001 0.00000 0.00000 -0.00048 -0.00678 114 2S -0.00021 0.00000 -0.00009 -0.00780 -0.02127 111 112 113 114 111 17 H 1S 0.21833 112 2S 0.12051 0.18744 113 18 H 1S -0.00059 -0.00993 0.21833 114 2S -0.00993 -0.03484 0.12051 0.18744 Gross orbital populations: 1 1 1 C 1S 1.99179 2 2S 0.68650 3 2PX 0.69826 4 2PY 0.63297 5 2PZ 0.73635 6 3S 0.56673 7 3PX 0.27459 8 3PY 0.21675 9 3PZ 0.32855 10 4XX 0.00128 11 4YY 0.00632 12 4ZZ 0.00384 13 4XY 0.01858 14 4XZ 0.01745 15 4YZ 0.00696 16 2 O 1S 1.99234 17 2S 0.88857 18 2PX 0.97339 19 2PY 0.79068 20 2PZ 1.15494 21 3S 1.01240 22 3PX 0.59214 23 3PY 0.37069 24 3PZ 0.71128 25 4XX -0.00772 26 4YY 0.01592 27 4ZZ -0.01636 28 4XY 0.01032 29 4XZ 0.00265 30 4YZ 0.00405 31 3 C 1S 1.99260 32 2S 0.69785 33 2PX 0.69837 34 2PY 0.56992 35 2PZ 0.72043 36 3S 0.45391 37 3PX 0.17269 38 3PY 0.13117 39 3PZ 0.20227 40 4XX -0.00007 41 4YY 0.00292 42 4ZZ -0.00211 43 4XY 0.01388 44 4XZ 0.00897 45 4YZ 0.01684 46 4 C 1S 1.99199 47 2S 0.67769 48 2PX 0.69574 49 2PY 0.71859 50 2PZ 0.71752 51 3S 0.64348 52 3PX 0.29319 53 3PY 0.35146 54 3PZ 0.35377 55 4XX -0.00250 56 4YY 0.00623 57 4ZZ 0.00558 58 4XY 0.00500 59 4XZ 0.00807 60 4YZ 0.00568 61 5 H 1S 0.52760 62 2S 0.32456 63 6 H 1S 0.52760 64 2S 0.32456 65 7 H 1S 0.52566 66 2S 0.32475 67 8 C 1S 1.99194 68 2S 0.68132 69 2PX 0.71657 70 2PY 0.71115 71 2PZ 0.69925 72 3S 0.63103 73 3PX 0.35300 74 3PY 0.31568 75 3PZ 0.30610 76 4XX 0.00765 77 4YY 0.00544 78 4ZZ 0.00125 79 4XY 0.00295 80 4XZ 0.00450 81 4YZ 0.00595 82 9 H 1S 0.52602 83 2S 0.32209 84 10 H 1S 0.52763 85 2S 0.34062 86 11 H 1S 0.52727 87 2S 0.33212 88 12 C 1S 1.99194 89 2S 0.68132 90 2PX 0.71657 91 2PY 0.71115 92 2PZ 0.69925 93 3S 0.63103 94 3PX 0.35300 95 3PY 0.31568 96 3PZ 0.30610 97 4XX 0.00765 98 4YY 0.00544 99 4ZZ 0.00125 100 4XY 0.00295 101 4XZ 0.00450 102 4YZ 0.00595 103 13 H 1S 0.52602 104 2S 0.32209 105 14 H 1S 0.52727 106 2S 0.33212 107 15 H 1S 0.52763 108 2S 0.34062 109 16 H 1S 0.53248 110 2S 0.31324 111 17 H 1S 0.53519 112 2S 0.33842 113 18 H 1S 0.53519 114 2S 0.33842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.859938 0.257041 -0.029572 -0.014462 0.000384 0.000384 2 O 0.257041 8.272948 0.224114 -0.034428 -0.001327 -0.001327 3 C -0.029572 0.224114 4.570340 0.374497 -0.026524 -0.026524 4 C -0.014462 -0.034428 0.374497 5.190748 0.365293 0.365293 5 H 0.000384 -0.001327 -0.026524 0.365293 0.570501 -0.031880 6 H 0.000384 -0.001327 -0.026524 0.365293 -0.031880 0.570501 7 H 0.000470 0.002543 -0.022470 0.361437 -0.028426 -0.028426 8 C 0.002929 -0.061162 0.388639 -0.069430 0.005915 -0.006402 9 H -0.000197 0.000814 -0.025257 0.005892 -0.000191 -0.000055 10 H -0.000179 0.003939 -0.025967 -0.001497 -0.000093 0.000250 11 H 0.000683 0.000299 -0.024758 -0.005803 -0.000075 0.004186 12 C 0.002929 -0.061162 0.388639 -0.069430 -0.006402 0.005915 13 H -0.000197 0.000814 -0.025257 0.005892 -0.000055 -0.000191 14 H 0.000683 0.000299 -0.024758 -0.005803 0.004186 -0.000075 15 H -0.000179 0.003939 -0.025967 -0.001497 0.000250 -0.000093 16 H 0.386672 -0.036475 0.005752 0.000222 -0.000008 -0.000008 17 H 0.359790 -0.037792 -0.007642 0.002285 0.000503 0.000104 18 H 0.359790 -0.037792 -0.007642 0.002285 0.000104 0.000503 7 8 9 10 11 12 1 C 0.000470 0.002929 -0.000197 -0.000179 0.000683 0.002929 2 O 0.002543 -0.061162 0.000814 0.003939 0.000299 -0.061162 3 C -0.022470 0.388639 -0.025257 -0.025967 -0.024758 0.388639 4 C 0.361437 -0.069430 0.005892 -0.001497 -0.005803 -0.069430 5 H -0.028426 0.005915 -0.000191 -0.000093 -0.000075 -0.006402 6 H -0.028426 -0.006402 -0.000055 0.000250 0.004186 0.005915 7 H 0.567329 -0.002663 -0.000071 0.001728 0.000078 -0.002663 8 C -0.002663 5.178595 0.366186 0.345647 0.362265 -0.078523 9 H -0.000071 0.366186 0.559837 -0.028883 -0.028455 -0.006004 10 H 0.001728 0.345647 -0.028883 0.601224 -0.028935 0.000893 11 H 0.000078 0.362265 -0.028455 -0.028935 0.574709 0.005725 12 C -0.002663 -0.078523 -0.006004 0.000893 0.005725 5.178595 13 H -0.000071 -0.006004 0.004296 0.000204 -0.000056 0.366186 14 H 0.000078 0.005725 -0.000056 -0.000092 -0.000204 0.362265 15 H 0.001728 0.000893 0.000204 0.000070 -0.000092 0.345647 16 H -0.000007 -0.000271 -0.000015 0.000004 -0.000037 -0.000271 17 H -0.000089 0.001872 0.000055 -0.000093 -0.000183 -0.000452 18 H -0.000089 -0.000452 0.000007 0.000028 0.000047 0.001872 13 14 15 16 17 18 1 C -0.000197 0.000683 -0.000179 0.386672 0.359790 0.359790 2 O 0.000814 0.000299 0.003939 -0.036475 -0.037792 -0.037792 3 C -0.025257 -0.024758 -0.025967 0.005752 -0.007642 -0.007642 4 C 0.005892 -0.005803 -0.001497 0.000222 0.002285 0.002285 5 H -0.000055 0.004186 0.000250 -0.000008 0.000503 0.000104 6 H -0.000191 -0.000075 -0.000093 -0.000008 0.000104 0.000503 7 H -0.000071 0.000078 0.001728 -0.000007 -0.000089 -0.000089 8 C -0.006004 0.005725 0.000893 -0.000271 0.001872 -0.000452 9 H 0.004296 -0.000056 0.000204 -0.000015 0.000055 0.000007 10 H 0.000204 -0.000092 0.000070 0.000004 -0.000093 0.000028 11 H -0.000056 -0.000204 -0.000092 -0.000037 -0.000183 0.000047 12 C 0.366186 0.362265 0.345647 -0.000271 -0.000452 0.001872 13 H 0.559837 -0.028455 -0.028883 -0.000015 0.000007 0.000055 14 H -0.028455 0.574709 -0.028935 -0.000037 0.000047 -0.000183 15 H -0.028883 -0.028935 0.601224 0.000004 0.000028 -0.000093 16 H -0.000015 -0.000037 0.000004 0.562868 -0.036330 -0.036330 17 H 0.000007 0.000047 0.000028 -0.036330 0.646792 -0.055294 18 H 0.000055 -0.000183 -0.000093 -0.036330 -0.055294 0.646792 Mulliken charges: 1 1 C -0.186906 2 O -0.495284 3 C 0.320358 4 C -0.471493 5 H 0.147843 6 H 0.147843 7 H 0.149583 8 C -0.433758 9 H 0.151893 10 H 0.131753 11 H 0.140606 12 C -0.433758 13 H 0.151893 14 H 0.140606 15 H 0.131753 16 H 0.154284 17 H 0.126393 18 H 0.126393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220164 2 O -0.495284 3 C 0.320358 4 C -0.026225 8 C -0.009507 12 C -0.009507 Electronic spatial extent (au): = 651.6074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2406 Y= 0.1922 Z= 0.0000 Tot= 1.2554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3422 YY= -37.4043 ZZ= -39.7257 XY= -1.2817 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1848 YY= 1.7531 ZZ= -0.5683 XY= -1.2817 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9548 YYY= -10.2046 ZZZ= 0.0000 XYY= 0.5949 XXY= -0.4311 XXZ= 0.0000 XZZ= 0.6597 YZZ= -2.8475 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.3161 YYYY= -399.7888 ZZZZ= -227.0623 XXXY= 18.1893 XXXZ= 0.0000 YYYX= 27.3129 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -109.2093 XXZZ= -75.3344 YYZZ= -111.9450 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.0357 N-N= 2.694248290182D+02 E-N=-1.172913513654D+03 KE= 2.703590377098D+02 Symmetry A' KE= 2.204881070303D+02 Symmetry A" KE= 4.987093067946D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.130556 29.026439 2 O -10.238780 15.894551 3 O -10.220134 15.884698 4 O -10.176716 15.882107 5 O -10.166944 15.882471 6 O -10.166935 15.880896 7 O -1.011321 2.436014 8 O -0.792073 1.480010 9 O -0.696627 1.375866 10 O -0.681812 1.329987 11 O -0.664799 1.516051 12 O -0.543770 1.569853 13 O -0.479634 1.227576 14 O -0.457048 1.087926 15 O -0.454638 1.195783 16 O -0.414096 1.068093 17 O -0.413584 1.037284 18 O -0.390250 1.212328 19 O -0.386694 1.032248 20 O -0.371082 1.228356 21 O -0.362728 1.074604 22 O -0.340402 1.271232 23 O -0.333940 1.381431 24 O -0.292546 2.014810 25 O -0.236982 2.188905 26 V 0.077457 0.891844 27 V 0.107711 1.337204 28 V 0.130488 0.882658 29 V 0.133896 1.054464 30 V 0.153860 1.063891 31 V 0.161333 1.025121 32 V 0.164956 1.142671 33 V 0.177020 1.576811 34 V 0.184978 1.182210 35 V 0.196997 1.044502 36 V 0.204243 1.085576 37 V 0.207579 1.051514 38 V 0.219998 1.666446 39 V 0.234462 1.129574 40 V 0.247307 1.648657 41 V 0.269194 1.354167 42 V 0.278779 1.850459 43 V 0.493831 1.760426 44 V 0.509095 1.786789 45 V 0.519686 1.769897 46 V 0.553831 2.528230 47 V 0.556740 1.818406 48 V 0.562205 2.148755 49 V 0.612338 2.529871 50 V 0.617318 1.887986 51 V 0.649673 2.378737 52 V 0.684995 1.988283 53 V 0.705739 2.049940 54 V 0.736823 2.573342 55 V 0.746121 2.376144 56 V 0.833364 2.384067 57 V 0.851121 2.504250 58 V 0.859519 2.400385 59 V 0.864939 2.497361 60 V 0.885761 2.473717 61 V 0.900168 2.084680 62 V 0.904831 2.628383 63 V 0.910888 2.522785 64 V 0.917466 2.586006 65 V 0.941208 2.625955 66 V 0.950324 2.625478 67 V 0.953552 2.460978 68 V 0.976589 2.627829 69 V 0.989883 2.705912 70 V 1.018285 2.681551 71 V 1.057859 2.769846 72 V 1.156453 3.272641 73 V 1.202496 2.530436 74 V 1.344667 2.883280 75 V 1.369238 2.553981 76 V 1.387604 2.502682 77 V 1.412963 2.507851 78 V 1.443323 2.578404 79 V 1.627669 2.797250 80 V 1.648465 2.762496 81 V 1.702878 2.840478 82 V 1.727915 2.905828 83 V 1.781637 2.977204 84 V 1.800653 2.984476 85 V 1.871655 3.382738 86 V 1.881336 3.421414 87 V 1.900960 3.475371 88 V 2.015318 3.291517 89 V 2.075116 3.298695 90 V 2.085796 3.737537 91 V 2.098184 3.395813 92 V 2.118100 3.434289 93 V 2.155164 3.555095 94 V 2.226426 3.466494 95 V 2.229956 3.564232 96 V 2.251479 3.603185 97 V 2.259054 3.628737 98 V 2.267168 3.665544 99 V 2.271241 3.623614 100 V 2.368126 4.118492 101 V 2.391041 3.805820 102 V 2.395406 3.692368 103 V 2.610260 4.009462 104 V 2.648374 4.031918 105 V 2.650254 4.266772 106 V 2.719510 4.253110 107 V 2.907873 4.598309 108 V 2.942865 4.645054 109 V 3.981087 10.663696 110 V 4.199362 10.315794 111 V 4.248476 10.149580 112 V 4.320832 10.318960 113 V 4.357556 10.453343 114 V 4.644693 10.697094 Total kinetic energy from orbitals= 2.703590377098D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114016/Gau-9827.EIn" output file "/scratch/webmo-13362/114016/Gau-9827.EOu" message file "/scratch/webmo-13362/114016/Gau-9827.EMs" fchk file "/scratch/webmo-13362/114016/Gau-9827.EFC" mat. el file "/scratch/webmo-13362/114016/Gau-9827.EUF" Writing Wrt12E file "/scratch/webmo-13362/114016/Gau-9827.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 6555 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: C5H12O methyl tert-butyl ether (MTBE) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.22012 2 C 1 s Val( 2s) 1.09113 -0.19394 3 C 1 s Ryd( 3s) 0.00158 1.17724 4 C 1 s Ryd( 4s) 0.00003 4.22813 5 C 1 px Val( 2p) 1.07187 -0.05734 6 C 1 px Ryd( 3p) 0.00300 0.64218 7 C 1 py Val( 2p) 0.91816 -0.05100 8 C 1 py Ryd( 3p) 0.00236 0.69207 9 C 1 pz Val( 2p) 1.20939 -0.07737 10 C 1 pz Ryd( 3p) 0.00037 0.61748 11 C 1 dxy Ryd( 3d) 0.00208 2.25537 12 C 1 dxz Ryd( 3d) 0.00211 2.17994 13 C 1 dyz Ryd( 3d) 0.00085 1.81780 14 C 1 dx2y2 Ryd( 3d) 0.00098 1.96909 15 C 1 dz2 Ryd( 3d) 0.00122 2.10570 16 O 2 s Cor( 1s) 2.00000 -19.13053 17 O 2 s Val( 2s) 1.61075 -0.66922 18 O 2 s Ryd( 3s) 0.00168 1.85459 19 O 2 s Ryd( 4s) 0.00005 3.74364 20 O 2 px Val( 2p) 1.70207 -0.27004 21 O 2 px Ryd( 3p) 0.00184 1.24521 22 O 2 py Val( 2p) 1.35015 -0.23684 23 O 2 py Ryd( 3p) 0.00133 1.41121 24 O 2 pz Val( 2p) 1.92465 -0.26500 25 O 2 pz Ryd( 3p) 0.00346 1.19079 26 O 2 dxy Ryd( 3d) 0.00217 2.47062 27 O 2 dxz Ryd( 3d) 0.00164 1.94680 28 O 2 dyz Ryd( 3d) 0.00016 2.04009 29 O 2 dx2y2 Ryd( 3d) 0.00138 2.19488 30 O 2 dz2 Ryd( 3d) 0.00140 2.16279 31 C 3 s Cor( 1s) 2.00000 -10.23875 32 C 3 s Val( 2s) 0.89885 -0.12596 33 C 3 s Ryd( 3s) 0.00077 1.53069 34 C 3 s Ryd( 4s) 0.00007 4.44437 35 C 3 px Val( 2p) 1.00025 -0.04269 36 C 3 px Ryd( 3p) 0.00494 0.82823 37 C 3 py Val( 2p) 0.75816 -0.02417 38 C 3 py Ryd( 3p) 0.00304 0.80455 39 C 3 pz Val( 2p) 1.04195 -0.05174 40 C 3 pz Ryd( 3p) 0.00283 0.79232 41 C 3 dxy Ryd( 3d) 0.00121 2.16651 42 C 3 dxz Ryd( 3d) 0.00069 2.12344 43 C 3 dyz Ryd( 3d) 0.00162 2.19100 44 C 3 dx2y2 Ryd( 3d) 0.00148 2.30253 45 C 3 dz2 Ryd( 3d) 0.00118 2.24467 46 C 4 s Cor( 1s) 2.00000 -10.17669 47 C 4 s Val( 2s) 1.10324 -0.18331 48 C 4 s Ryd( 3s) 0.00051 1.45488 49 C 4 s Ryd( 4s) 0.00002 4.15004 50 C 4 px Val( 2p) 1.09966 -0.06192 51 C 4 px Ryd( 3p) 0.00139 0.57070 52 C 4 py Val( 2p) 1.24911 -0.08675 53 C 4 py Ryd( 3p) 0.00152 0.78850 54 C 4 pz Val( 2p) 1.24557 -0.08342 55 C 4 pz Ryd( 3p) 0.00194 0.73932 56 C 4 dxy Ryd( 3d) 0.00051 1.96099 57 C 4 dxz Ryd( 3d) 0.00085 2.00780 58 C 4 dyz Ryd( 3d) 0.00089 2.02386 59 C 4 dx2y2 Ryd( 3d) 0.00110 2.20069 60 C 4 dz2 Ryd( 3d) 0.00107 2.09730 61 H 5 s Val( 1s) 0.76419 0.09959 62 H 5 s Ryd( 2s) 0.00081 0.70087 63 H 6 s Val( 1s) 0.76419 0.09959 64 H 6 s Ryd( 2s) 0.00081 0.70087 65 H 7 s Val( 1s) 0.75587 0.09972 66 H 7 s Ryd( 2s) 0.00074 0.67594 67 C 8 s Cor( 1s) 2.00000 -10.16692 68 C 8 s Val( 2s) 1.10660 -0.17459 69 C 8 s Ryd( 3s) 0.00061 1.37140 70 C 8 s Ryd( 4s) 0.00002 4.18672 71 C 8 px Val( 2p) 1.22990 -0.07166 72 C 8 px Ryd( 3p) 0.00215 0.70863 73 C 8 py Val( 2p) 1.20338 -0.06667 74 C 8 py Ryd( 3p) 0.00195 0.67841 75 C 8 pz Val( 2p) 1.13676 -0.05931 76 C 8 pz Ryd( 3p) 0.00176 0.62208 77 C 8 dxy Ryd( 3d) 0.00046 1.94780 78 C 8 dxz Ryd( 3d) 0.00055 1.99554 79 C 8 dyz Ryd( 3d) 0.00073 2.07250 80 C 8 dx2y2 Ryd( 3d) 0.00154 2.18108 81 C 8 dz2 Ryd( 3d) 0.00112 2.13004 82 H 9 s Val( 1s) 0.75899 0.11405 83 H 9 s Ryd( 2s) 0.00118 0.68179 84 H 10 s Val( 1s) 0.77227 0.09850 85 H 10 s Ryd( 2s) 0.00095 0.68125 86 H 11 s Val( 1s) 0.76617 0.10660 87 H 11 s Ryd( 2s) 0.00109 0.68082 88 C 12 s Cor( 1s) 2.00000 -10.16692 89 C 12 s Val( 2s) 1.10660 -0.17459 90 C 12 s Ryd( 3s) 0.00061 1.37140 91 C 12 s Ryd( 4s) 0.00002 4.18672 92 C 12 px Val( 2p) 1.22990 -0.07166 93 C 12 px Ryd( 3p) 0.00215 0.70863 94 C 12 py Val( 2p) 1.20338 -0.06667 95 C 12 py Ryd( 3p) 0.00195 0.67841 96 C 12 pz Val( 2p) 1.13676 -0.05931 97 C 12 pz Ryd( 3p) 0.00176 0.62208 98 C 12 dxy Ryd( 3d) 0.00046 1.94780 99 C 12 dxz Ryd( 3d) 0.00055 1.99554 100 C 12 dyz Ryd( 3d) 0.00073 2.07250 101 C 12 dx2y2 Ryd( 3d) 0.00154 2.18108 102 C 12 dz2 Ryd( 3d) 0.00112 2.13004 103 H 13 s Val( 1s) 0.75899 0.11405 104 H 13 s Ryd( 2s) 0.00118 0.68179 105 H 14 s Val( 1s) 0.76617 0.10660 106 H 14 s Ryd( 2s) 0.00109 0.68082 107 H 15 s Val( 1s) 0.77227 0.09850 108 H 15 s Ryd( 2s) 0.00095 0.68125 109 H 16 s Val( 1s) 0.77753 0.10250 110 H 16 s Ryd( 2s) 0.00064 0.62769 111 H 17 s Val( 1s) 0.81145 0.07822 112 H 17 s Ryd( 2s) 0.00188 0.68420 113 H 18 s Val( 1s) 0.81145 0.07822 114 H 18 s Ryd( 2s) 0.00188 0.68420 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.30512 2.00000 4.29054 0.01458 6.30512 O 2 -0.60274 2.00000 6.58762 0.01512 8.60274 C 3 0.28297 2.00000 3.69922 0.01782 5.71703 C 4 -0.70738 2.00000 4.69758 0.00980 6.70738 H 5 0.23500 0.00000 0.76419 0.00081 0.76500 H 6 0.23500 0.00000 0.76419 0.00081 0.76500 H 7 0.24340 0.00000 0.75587 0.00074 0.75660 C 8 -0.68751 2.00000 4.67664 0.01087 6.68751 H 9 0.23983 0.00000 0.75899 0.00118 0.76017 H 10 0.22679 0.00000 0.77227 0.00095 0.77321 H 11 0.23274 0.00000 0.76617 0.00109 0.76726 C 12 -0.68751 2.00000 4.67664 0.01087 6.68751 H 13 0.23983 0.00000 0.75899 0.00118 0.76017 H 14 0.23274 0.00000 0.76617 0.00109 0.76726 H 15 0.22679 0.00000 0.77227 0.00095 0.77321 H 16 0.22183 0.00000 0.77753 0.00064 0.77817 H 17 0.18667 0.00000 0.81145 0.00188 0.81333 H 18 0.18667 0.00000 0.81145 0.00188 0.81333 ==================================================================== * Total * 0.00000 11.99998 37.90778 0.09224 50.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9999% of 12) Valence 37.90778 ( 99.7573% of 38) Natural Minimal Basis 49.90776 ( 99.8155% of 50) Natural Rydberg Basis 0.09224 ( 0.1845% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.09)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.61)2p( 4.98)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.90)2p( 2.80)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.10)2p( 3.59) H 5 1s( 0.76) H 6 1s( 0.76) H 7 1s( 0.76) C 8 [core]2s( 1.11)2p( 3.57)3p( 0.01) H 9 1s( 0.76) H 10 1s( 0.77) H 11 1s( 0.77) C 12 [core]2s( 1.11)2p( 3.57)3p( 0.01) H 13 1s( 0.76) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.78) H 17 1s( 0.81) H 18 1s( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 49.68824 0.31176 6 17 0 2 0 0 2 2 1.41 49.68824 0.31176 6 17 0 2 0 0 3 2 1.90 49.68824 0.31176 6 17 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 37.68826 ( 99.180% of 38) ================== ============================= Total Lewis 49.68824 ( 99.376% of 50) ----------------------------------------------------- Valence non-Lewis 0.25369 ( 0.507% of 50) Rydberg non-Lewis 0.05807 ( 0.116% of 50) ================== ============================= Total non-Lewis 0.31176 ( 0.624% of 50) ------------------------------------------------------- (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 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 6. (2.00000) CR ( 1) C 12 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. (1.96147) LP ( 1) O 2 s( 41.66%)p 1.40( 58.28%)d 0.00( 0.06%) 0.0000 0.6454 0.0085 -0.0027 -0.7577 0.0032 -0.0928 -0.0017 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0231 0.0087 8. (1.92635) LP ( 2) O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0068 0.0000 0.0289 0.0011 0.0000 0.0000 9. (1.99428) BD ( 1) C 1- O 2 ( 32.82%) 0.5729* C 1 s( 21.79%)p 3.58( 77.99%)d 0.01( 0.22%) 0.0000 0.4656 -0.0336 0.0008 -0.4938 -0.0455 0.7305 0.0208 0.0000 0.0000 -0.0375 0.0000 0.0000 -0.0142 -0.0249 ( 67.18%) 0.8196* O 2 s( 28.56%)p 2.50( 71.31%)d 0.00( 0.13%) 0.0000 0.5342 -0.0156 0.0020 0.5346 -0.0083 -0.6533 -0.0215 0.0000 0.0000 -0.0281 0.0000 0.0000 0.0080 -0.0213 10. (1.98923) BD ( 1) C 1- H 16 ( 61.18%) 0.7822* C 1 s( 25.45%)p 2.93( 74.45%)d 0.00( 0.10%) 0.0000 0.5044 -0.0044 0.0008 -0.5310 0.0055 -0.6799 0.0162 0.0000 0.0000 0.0278 0.0000 0.0000 -0.0057 -0.0142 ( 38.82%) 0.6230* H 16 s(100.00%) 1.0000 0.0011 11. (1.99719) BD ( 1) C 1- H 17 ( 60.09%) 0.7752* C 1 s( 26.42%)p 2.78( 73.48%)d 0.00( 0.10%) 0.0000 0.5139 0.0109 -0.0005 0.4849 -0.0047 0.0016 -0.0166 -0.7066 0.0001 -0.0001 -0.0257 0.0028 0.0095 0.0155 ( 39.91%) 0.6317* H 17 s(100.00%) 1.0000 0.0051 12. (1.99719) BD ( 1) C 1- H 18 ( 60.09%) 0.7752* C 1 s( 26.42%)p 2.78( 73.48%)d 0.00( 0.10%) 0.0000 0.5139 0.0109 -0.0005 0.4849 -0.0047 0.0016 -0.0166 0.7066 -0.0001 -0.0001 0.0257 -0.0028 0.0095 0.0155 ( 39.91%) 0.6317* H 18 s(100.00%) 1.0000 0.0051 13. (1.98597) BD ( 1) O 2- C 3 ( 67.93%) 0.8242* O 2 s( 29.75%)p 2.36( 70.14%)d 0.00( 0.12%) 0.0000 0.5454 -0.0024 0.0026 0.3723 -0.0067 0.7501 0.0067 0.0000 0.0000 0.0266 0.0000 0.0000 -0.0051 -0.0209 ( 32.07%) 0.5663* C 3 s( 18.73%)p 4.33( 81.07%)d 0.01( 0.20%) 0.0000 0.4326 -0.0149 0.0018 -0.2875 -0.0210 -0.8529 -0.0086 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0301 -0.0224 14. (1.98478) BD ( 1) C 3- C 4 ( 49.98%) 0.7070* C 3 s( 27.60%)p 2.62( 72.34%)d 0.00( 0.06%) 0.0000 0.5253 0.0074 0.0001 0.8503 -0.0021 -0.0207 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0213 -0.0103 ( 50.02%) 0.7072* C 4 s( 28.73%)p 2.48( 71.21%)d 0.00( 0.06%) 0.0000 0.5360 -0.0004 -0.0033 -0.8422 0.0014 -0.0525 -0.0005 0.0000 0.0000 0.0024 0.0000 0.0000 0.0208 -0.0129 15. (1.98119) BD ( 1) C 3- C 8 ( 50.41%) 0.7100* C 3 s( 26.82%)p 2.73( 73.13%)d 0.00( 0.06%) 0.0000 0.5178 0.0009 -0.0004 -0.3109 -0.0029 0.3671 -0.0148 -0.7069 -0.0023 -0.0073 0.0105 -0.0156 0.0009 0.0127 ( 49.59%) 0.7042* C 8 s( 28.93%)p 2.45( 71.01%)d 0.00( 0.06%) 0.0000 0.5379 -0.0033 -0.0036 0.3091 -0.0044 -0.3628 -0.0084 0.6949 -0.0015 -0.0070 0.0125 -0.0154 -0.0009 0.0126 16. (1.98119) BD ( 1) C 3- C 12 ( 50.41%) 0.7100* C 3 s( 26.82%)p 2.73( 73.13%)d 0.00( 0.06%) 0.0000 0.5178 0.0009 -0.0004 -0.3109 -0.0029 0.3671 -0.0148 0.7069 0.0023 -0.0073 -0.0105 0.0156 0.0009 0.0127 ( 49.59%) 0.7042* C 12 s( 28.93%)p 2.45( 71.01%)d 0.00( 0.06%) 0.0000 0.5379 -0.0033 -0.0036 0.3091 -0.0044 -0.3628 -0.0084 -0.6949 0.0015 -0.0070 -0.0125 0.0154 -0.0009 0.0126 17. (1.98918) BD ( 1) C 4- H 5 ( 61.79%) 0.7861* C 4 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0000 0.0010 0.3346 0.0173 -0.3857 0.0067 0.7067 -0.0051 -0.0077 0.0155 -0.0187 -0.0012 0.0151 ( 38.21%) 0.6181* H 5 s(100.00%) 1.0000 0.0008 18. (1.98918) BD ( 1) C 4- H 6 ( 61.79%) 0.7861* C 4 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0000 0.0010 0.3346 0.0173 -0.3857 0.0067 -0.7067 0.0051 -0.0077 -0.0155 0.0187 -0.0012 0.0151 ( 38.21%) 0.6181* H 6 s(100.00%) 1.0000 0.0008 19. (1.98279) BD ( 1) C 4- H 7 ( 62.05%) 0.7877* C 4 s( 23.48%)p 3.26( 76.44%)d 0.00( 0.09%) 0.0000 0.4845 -0.0011 0.0009 0.2560 0.0170 0.8357 -0.0057 0.0000 0.0000 0.0123 0.0000 0.0000 -0.0222 -0.0154 ( 37.95%) 0.6161* H 7 s(100.00%) 1.0000 0.0004 20. (1.98866) BD ( 1) C 8- H 9 ( 62.02%) 0.7876* C 8 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 0.4879 -0.0003 0.0010 -0.8709 0.0036 -0.0469 0.0043 -0.0144 -0.0153 0.0031 -0.0009 -0.0007 0.0253 -0.0146 ( 37.98%) 0.6162* H 9 s(100.00%) 1.0000 0.0010 21. (1.98638) BD ( 1) C 8- H 10 ( 61.33%) 0.7831* C 8 s( 23.57%)p 3.24( 76.34%)d 0.00( 0.09%) 0.0000 0.4855 0.0012 0.0012 0.2271 -0.0085 0.8427 0.0053 -0.0365 -0.0161 0.0142 0.0003 -0.0004 -0.0223 -0.0148 ( 38.67%) 0.6218* H 10 s(100.00%) 1.0000 0.0007 22. (1.98909) BD ( 1) C 8- H 11 ( 61.66%) 0.7852* C 8 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 0.4862 -0.0004 0.0010 0.3053 -0.0125 -0.3934 0.0094 -0.7172 -0.0071 -0.0092 -0.0154 0.0188 -0.0023 0.0141 ( 38.34%) 0.6192* H 11 s(100.00%) 1.0000 0.0006 23. (1.98866) BD ( 1) C 12- H 13 ( 62.02%) 0.7876* C 12 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 0.4879 -0.0003 0.0010 -0.8709 0.0036 -0.0469 0.0043 0.0144 0.0153 0.0031 0.0009 0.0007 0.0253 -0.0146 ( 37.98%) 0.6162* H 13 s(100.00%) 1.0000 0.0010 24. (1.98909) BD ( 1) C 12- H 14 ( 61.66%) 0.7852* C 12 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 0.4862 -0.0004 0.0010 0.3053 -0.0125 -0.3934 0.0094 0.7172 0.0071 -0.0092 0.0154 -0.0188 -0.0023 0.0141 ( 38.34%) 0.6192* H 14 s(100.00%) 1.0000 0.0006 25. (1.98638) BD ( 1) C 12- H 15 ( 61.33%) 0.7831* C 12 s( 23.57%)p 3.24( 76.34%)d 0.00( 0.09%) 0.0000 0.4855 0.0012 0.0012 0.2271 -0.0085 0.8427 0.0053 0.0365 0.0161 0.0142 -0.0003 0.0004 -0.0223 -0.0148 ( 38.67%) 0.6218* H 15 s(100.00%) 1.0000 0.0007 ---------------- non-Lewis ---------------------------------------------------- 26. (0.00638) BD*( 1) C 1- O 2 ( 67.18%) 0.8196* C 1 s( 21.79%)p 3.58( 77.99%)d 0.01( 0.22%) 0.0000 0.4656 -0.0336 0.0008 -0.4938 -0.0455 0.7305 0.0208 0.0000 0.0000 -0.0375 0.0000 0.0000 -0.0142 -0.0249 ( 32.82%) -0.5729* O 2 s( 28.56%)p 2.50( 71.31%)d 0.00( 0.13%) 0.0000 0.5342 -0.0156 0.0020 0.5346 -0.0083 -0.6533 -0.0215 0.0000 0.0000 -0.0281 0.0000 0.0000 0.0080 -0.0213 27. (0.00875) BD*( 1) C 1- H 16 ( 38.82%) 0.6230* C 1 s( 25.45%)p 2.93( 74.45%)d 0.00( 0.10%) 0.0000 -0.5044 0.0044 -0.0008 0.5310 -0.0055 0.6799 -0.0162 0.0000 0.0000 -0.0278 0.0000 0.0000 0.0057 0.0142 ( 61.18%) -0.7822* H 16 s(100.00%) -1.0000 -0.0011 28. (0.02403) BD*( 1) C 1- H 17 ( 39.91%) 0.6317* C 1 s( 26.42%)p 2.78( 73.48%)d 0.00( 0.10%) 0.0000 -0.5139 -0.0109 0.0005 -0.4849 0.0047 -0.0016 0.0166 0.7066 -0.0001 0.0001 0.0257 -0.0028 -0.0095 -0.0155 ( 60.09%) -0.7752* H 17 s(100.00%) -1.0000 -0.0051 29. (0.02403) BD*( 1) C 1- H 18 ( 39.91%) 0.6317* C 1 s( 26.42%)p 2.78( 73.48%)d 0.00( 0.10%) 0.0000 -0.5139 -0.0109 0.0005 -0.4849 0.0047 -0.0016 0.0166 -0.7066 0.0001 0.0001 -0.0257 0.0028 -0.0095 -0.0155 ( 60.09%) -0.7752* H 18 s(100.00%) -1.0000 -0.0051 30. (0.05114) BD*( 1) O 2- C 3 ( 32.07%) 0.5663* O 2 s( 29.75%)p 2.36( 70.14%)d 0.00( 0.12%) 0.0000 -0.5454 0.0024 -0.0026 -0.3723 0.0067 -0.7501 -0.0067 0.0000 0.0000 -0.0266 0.0000 0.0000 0.0051 0.0209 ( 67.93%) -0.8242* C 3 s( 18.73%)p 4.33( 81.07%)d 0.01( 0.20%) 0.0000 -0.4326 0.0149 -0.0018 0.2875 0.0210 0.8529 0.0086 0.0000 0.0000 -0.0239 0.0000 0.0000 0.0301 0.0224 31. (0.02807) BD*( 1) C 3- C 4 ( 50.02%) 0.7072* C 3 s( 27.60%)p 2.62( 72.34%)d 0.00( 0.06%) 0.0000 -0.5253 -0.0074 -0.0001 -0.8503 0.0021 0.0207 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0213 0.0103 ( 49.98%) -0.7070* C 4 s( 28.73%)p 2.48( 71.21%)d 0.00( 0.06%) 0.0000 -0.5360 0.0004 0.0033 0.8422 -0.0014 0.0525 0.0005 0.0000 0.0000 -0.0024 0.0000 0.0000 -0.0208 0.0129 32. (0.02748) BD*( 1) C 3- C 8 ( 49.59%) 0.7042* C 3 s( 26.82%)p 2.73( 73.13%)d 0.00( 0.06%) 0.0000 -0.5178 -0.0009 0.0004 0.3109 0.0029 -0.3671 0.0148 0.7069 0.0023 0.0073 -0.0105 0.0156 -0.0009 -0.0127 ( 50.41%) -0.7100* C 8 s( 28.93%)p 2.45( 71.01%)d 0.00( 0.06%) 0.0000 -0.5379 0.0033 0.0036 -0.3091 0.0044 0.3628 0.0084 -0.6949 0.0015 0.0070 -0.0125 0.0154 0.0009 -0.0126 33. (0.02748) BD*( 1) C 3- C 12 ( 49.59%) 0.7042* C 3 s( 26.82%)p 2.73( 73.13%)d 0.00( 0.06%) 0.0000 -0.5178 -0.0009 0.0004 0.3109 0.0029 -0.3671 0.0148 -0.7069 -0.0023 0.0073 0.0105 -0.0156 -0.0009 -0.0127 ( 50.41%) -0.7100* C 12 s( 28.93%)p 2.45( 71.01%)d 0.00( 0.06%) 0.0000 -0.5379 0.0033 0.0036 -0.3091 0.0044 0.3628 0.0084 0.6949 -0.0015 0.0070 0.0125 -0.0154 0.0009 -0.0126 34. (0.00681) BD*( 1) C 4- H 5 ( 38.21%) 0.6181* C 4 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 0.0000 -0.0010 -0.3346 -0.0173 0.3857 -0.0067 -0.7067 0.0051 0.0077 -0.0155 0.0187 0.0012 -0.0151 ( 61.79%) -0.7861* H 5 s(100.00%) -1.0000 -0.0008 35. (0.00681) BD*( 1) C 4- H 6 ( 38.21%) 0.6181* C 4 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 0.0000 -0.0010 -0.3346 -0.0173 0.3857 -0.0067 0.7067 -0.0051 0.0077 0.0155 -0.0187 0.0012 -0.0151 ( 61.79%) -0.7861* H 6 s(100.00%) -1.0000 -0.0008 36. (0.00540) BD*( 1) C 4- H 7 ( 37.95%) 0.6161* C 4 s( 23.48%)p 3.26( 76.44%)d 0.00( 0.09%) 0.0000 -0.4845 0.0011 -0.0009 -0.2560 -0.0170 -0.8357 0.0057 0.0000 0.0000 -0.0123 0.0000 0.0000 0.0222 0.0154 ( 62.05%) -0.7877* H 7 s(100.00%) -1.0000 -0.0004 37. (0.00610) BD*( 1) C 8- H 9 ( 37.98%) 0.6162* C 8 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 -0.4879 0.0003 -0.0010 0.8709 -0.0036 0.0469 -0.0043 0.0144 0.0153 -0.0031 0.0009 0.0007 -0.0253 0.0146 ( 62.02%) -0.7876* H 9 s(100.00%) -1.0000 -0.0010 38. (0.00679) BD*( 1) C 8- H 10 ( 38.67%) 0.6218* C 8 s( 23.57%)p 3.24( 76.34%)d 0.00( 0.09%) 0.0000 -0.4855 -0.0012 -0.0012 -0.2271 0.0085 -0.8427 -0.0053 0.0365 0.0161 -0.0142 -0.0003 0.0004 0.0223 0.0148 ( 61.33%) -0.7831* H 10 s(100.00%) -1.0000 -0.0007 39. (0.00577) BD*( 1) C 8- H 11 ( 38.34%) 0.6192* C 8 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 -0.4862 0.0004 -0.0010 -0.3053 0.0125 0.3934 -0.0094 0.7172 0.0071 0.0092 0.0154 -0.0188 0.0023 -0.0141 ( 61.66%) -0.7852* H 11 s(100.00%) -1.0000 -0.0006 40. (0.00610) BD*( 1) C 12- H 13 ( 37.98%) 0.6162* C 12 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 -0.4879 0.0003 -0.0010 0.8709 -0.0036 0.0469 -0.0043 -0.0144 -0.0153 -0.0031 -0.0009 -0.0007 -0.0253 0.0146 ( 62.02%) -0.7876* H 13 s(100.00%) -1.0000 -0.0010 41. (0.00577) BD*( 1) C 12- H 14 ( 38.34%) 0.6192* C 12 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 -0.4862 0.0004 -0.0010 -0.3053 0.0125 0.3934 -0.0094 -0.7172 -0.0071 0.0092 -0.0154 0.0188 0.0023 -0.0141 ( 61.66%) -0.7852* H 14 s(100.00%) -1.0000 -0.0006 42. (0.00679) BD*( 1) C 12- H 15 ( 38.67%) 0.6218* C 12 s( 23.57%)p 3.24( 76.34%)d 0.00( 0.09%) 0.0000 -0.4855 -0.0012 -0.0012 -0.2271 0.0085 -0.8427 -0.0053 -0.0365 -0.0161 -0.0142 0.0003 -0.0004 0.0223 0.0148 ( 61.33%) -0.7831* H 15 s(100.00%) -1.0000 -0.0007 43. (0.00231) RY ( 1) C 1 s( 22.47%)p 2.22( 49.78%)d 1.24( 27.76%) 0.0000 0.0039 0.4731 0.0278 -0.0490 0.0487 0.0051 -0.7021 0.0000 0.0000 -0.2886 0.0000 0.0000 0.4359 0.0650 44. (0.00168) RY ( 2) C 1 s( 0.00%)p 1.00( 4.21%)d22.74( 95.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0272 -0.2034 0.0000 -0.6711 0.7124 0.0000 0.0000 45. (0.00161) RY ( 3) C 1 s( 1.75%)p55.24( 96.42%)d 1.05( 1.83%) 0.0000 0.0229 0.0371 0.1247 -0.0131 0.9726 0.0409 0.1283 0.0000 0.0000 0.0844 0.0000 0.0000 0.1051 -0.0114 46. (0.00034) RY ( 4) C 1 s( 14.51%)p 0.95( 13.82%)d 4.94( 71.67%) 0.0000 0.0063 0.3800 -0.0247 -0.0103 0.0903 0.0230 -0.3597 0.0000 0.0000 0.3283 0.0000 0.0000 -0.7797 -0.0325 47. (0.00031) RY ( 5) C 1 s( 0.00%)p 1.00( 95.72%)d 0.04( 4.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.9784 0.0000 -0.1115 0.1742 0.0000 0.0000 48. (0.00004) RY ( 6) C 1 s( 14.32%)p 0.80( 11.42%)d 5.19( 74.26%) 49. (0.00000) RY ( 7) C 1 s( 4.57%)p 1.17( 5.37%)d19.70( 90.06%) 50. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 51. (0.00000) RY ( 9) C 1 s( 49.35%)p 0.43( 21.26%)d 0.60( 29.39%) 52. (0.00000) RY (10) C 1 s( 92.97%)p 0.03( 2.39%)d 0.05( 4.64%) 53. (0.00341) RY ( 1) O 2 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 0.9934 0.0000 0.0746 0.0869 0.0000 0.0000 54. (0.00277) RY ( 2) O 2 s( 36.59%)p 1.54( 56.19%)d 0.20( 7.22%) 0.0000 0.0117 0.6025 0.0524 0.0126 0.7487 -0.0053 0.0352 0.0000 0.0000 0.0475 0.0000 0.0000 0.2605 0.0454 55. (0.00078) RY ( 3) O 2 s( 7.62%)p10.16( 77.43%)d 1.96( 14.95%) 0.0000 -0.0099 0.2746 -0.0266 -0.0040 -0.1497 0.0001 -0.8671 0.0000 0.0000 0.3449 0.0000 0.0000 -0.1228 -0.1244 56. (0.00035) RY ( 4) O 2 s( 54.61%)p 0.73( 39.94%)d 0.10( 5.46%) 0.0000 0.0009 0.7386 0.0220 0.0091 -0.5833 -0.0015 0.2430 0.0000 0.0000 -0.2291 0.0000 0.0000 -0.0333 0.0315 57. (0.00015) RY ( 5) O 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0620 0.0000 -0.2886 0.9554 0.0000 0.0000 58. (0.00003) RY ( 6) O 2 s( 39.29%)p 0.07( 2.79%)d 1.47( 57.92%) 59. (0.00002) RY ( 7) O 2 s( 10.41%)p 0.55( 5.76%)d 8.05( 83.83%) 60. (0.00000) RY ( 8) O 2 s( 1.11%)p14.22( 15.75%)d75.11( 83.15%) 61. (0.00001) RY ( 9) O 2 s( 0.00%)p 1.00( 1.01%)d98.29( 98.99%) 62. (0.00000) RY (10) O 2 s( 50.41%)p 0.05( 2.43%)d 0.94( 47.17%) 63. (0.00537) RY ( 1) C 3 s( 4.34%)p21.67( 94.02%)d 0.38( 1.64%) 0.0000 0.0202 0.2038 0.0379 -0.0138 0.8452 -0.0119 0.4749 0.0000 0.0000 0.1194 0.0000 0.0000 0.0431 -0.0170 64. (0.00309) RY ( 2) C 3 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.9343 0.0000 0.1607 0.3181 0.0000 0.0000 65. (0.00279) RY ( 3) C 3 s( 9.09%)p 7.93( 72.08%)d 2.07( 18.83%) 0.0000 0.0053 0.3015 -0.0026 -0.0118 -0.5115 0.0204 0.6772 0.0000 0.0000 0.3480 0.0000 0.0000 0.0851 -0.2448 66. (0.00113) RY ( 4) C 3 s( 0.00%)p 1.00( 11.53%)d 7.68( 88.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.3391 0.0000 0.1249 0.9323 0.0000 0.0000 67. (0.00085) RY ( 5) C 3 s( 4.22%)p 0.14( 0.60%)d22.53( 95.17%) 0.0000 0.0008 0.2054 0.0058 -0.0218 -0.0458 -0.0390 -0.0440 0.0000 0.0000 -0.1374 0.0000 0.0000 0.9028 0.3433 68. (0.00052) RY ( 6) C 3 s( 0.46%)p17.40( 8.00%)d99.99( 91.54%) 0.0000 -0.0066 0.0282 0.0613 0.0100 0.0360 0.0100 -0.2803 0.0000 0.0000 0.8670 0.0000 0.0000 -0.0391 0.4027 69. (0.00040) RY ( 7) C 3 s( 0.00%)p 1.00( 1.24%)d79.33( 98.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 -0.1100 0.0000 0.9790 -0.1708 0.0000 0.0000 70. (0.00037) RY ( 8) C 3 s( 4.76%)p 2.30( 10.96%)d17.71( 84.28%) 0.0000 0.0064 0.1651 -0.1424 0.0128 -0.1302 -0.0195 0.3035 0.0000 0.0000 -0.2764 0.0000 0.0000 -0.3723 0.7923 71. (0.00010) RY ( 9) C 3 s( 81.41%)p 0.16( 13.35%)d 0.06( 5.23%) 72. (0.00004) RY (10) C 3 s( 95.74%)p 0.01( 1.24%)d 0.03( 3.02%) 73. (0.00221) RY ( 1) C 4 s( 0.00%)p 1.00( 86.39%)d 0.16( 13.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0174 0.9293 0.0000 -0.3522 0.1100 0.0000 0.0000 74. (0.00164) RY ( 2) C 4 s( 8.74%)p 9.82( 85.82%)d 0.62( 5.44%) 0.0000 -0.0036 0.2956 0.0042 0.0007 0.2688 -0.0158 -0.8864 0.0000 0.0000 0.1891 0.0000 0.0000 -0.0559 -0.1246 75. (0.00059) RY ( 3) C 4 s( 59.71%)p 0.62( 37.10%)d 0.05( 3.19%) 0.0000 -0.0127 0.7725 0.0149 -0.0039 0.4614 0.0066 0.3976 0.0000 0.0000 0.0472 0.0000 0.0000 0.1722 -0.0061 76. (0.00015) RY ( 4) C 4 s( 0.85%)p14.42( 12.23%)d99.99( 86.93%) 0.0000 0.0079 0.0916 0.0056 0.0050 -0.3180 -0.0166 0.1444 0.0000 0.0000 0.9205 0.0000 0.0000 -0.1448 -0.0317 77. (0.00007) RY ( 5) C 4 s( 31.63%)p 1.88( 59.43%)d 0.28( 8.95%) 78. (0.00002) RY ( 6) C 4 s( 0.00%)p 1.00( 7.71%)d11.98( 92.29%) 79. (0.00001) RY ( 7) C 4 s( 0.00%)p 1.00( 6.02%)d15.60( 93.98%) 80. (0.00001) RY ( 8) C 4 s( 0.24%)p 7.10( 1.71%)d99.99( 98.05%) 81. (0.00000) RY ( 9) C 4 s( 3.78%)p 0.14( 0.53%)d25.29( 95.69%) 82. (0.00000) RY (10) C 4 s( 95.12%)p 0.04( 3.33%)d 0.02( 1.55%) 83. (0.00081) RY ( 1) H 5 s(100.00%) -0.0008 1.0000 84. (0.00081) RY ( 1) H 6 s(100.00%) -0.0008 1.0000 85. (0.00074) RY ( 1) H 7 s(100.00%) -0.0004 1.0000 86. (0.00255) RY ( 1) C 8 s( 4.75%)p18.95( 90.06%)d 1.09( 5.19%) 0.0000 -0.0063 0.2179 0.0016 0.0074 0.1530 -0.0062 -0.7229 -0.0114 -0.5952 -0.0572 0.0876 -0.1158 0.0111 -0.1657 87. (0.00227) RY ( 2) C 8 s( 4.56%)p19.30( 88.00%)d 1.63( 7.44%) 0.0000 -0.0056 0.2134 -0.0029 -0.0176 -0.8869 0.0015 -0.2801 0.0036 0.1211 0.0410 -0.1288 -0.0353 -0.1499 0.1801 88. (0.00071) RY ( 3) C 8 s( 48.96%)p 0.92( 44.98%)d 0.12( 6.06%) 0.0000 -0.0101 0.6996 0.0034 0.0069 -0.0898 -0.0022 0.5271 0.0080 -0.4047 -0.0290 0.1510 0.0150 0.1731 0.0822 89. (0.00019) RY ( 4) C 8 s( 2.49%)p 8.30( 20.66%)d30.87( 76.85%) 0.0000 0.0097 0.1521 -0.0409 0.0062 0.1045 0.0300 -0.2917 -0.0046 0.3311 -0.2429 0.2367 0.2575 0.6207 0.4494 90. (0.00007) RY ( 5) C 8 s( 38.41%)p 1.05( 40.22%)d 0.56( 21.37%) 91. (0.00001) RY ( 6) C 8 s( 1.52%)p 1.92( 2.93%)d62.70( 95.55%) 92. (0.00001) RY ( 7) C 8 s( 1.20%)p 1.11( 1.34%)d80.93( 97.46%) 93. (0.00001) RY ( 8) C 8 s( 2.94%)p 0.91( 2.66%)d32.16( 94.40%) 94. (0.00000) RY ( 9) C 8 s( 0.71%)p 8.76( 6.21%)d99.99( 93.08%) 95. (0.00000) RY (10) C 8 s( 94.51%)p 0.03( 3.23%)d 0.02( 2.27%) 96. (0.00118) RY ( 1) H 9 s(100.00%) -0.0010 1.0000 97. (0.00095) RY ( 1) H 10 s(100.00%) -0.0007 1.0000 98. (0.00109) RY ( 1) H 11 s(100.00%) -0.0006 1.0000 99. (0.00255) RY ( 1) C 12 s( 4.75%)p18.95( 90.06%)d 1.09( 5.19%) 0.0000 -0.0063 0.2179 0.0016 0.0074 0.1530 -0.0062 -0.7229 0.0114 0.5952 -0.0572 -0.0876 0.1158 0.0111 -0.1657 100. (0.00227) RY ( 2) C 12 s( 4.56%)p19.30( 88.00%)d 1.63( 7.44%) 0.0000 -0.0056 0.2134 -0.0029 -0.0176 -0.8869 0.0015 -0.2801 -0.0036 -0.1211 0.0410 0.1288 0.0353 -0.1499 0.1801 101. (0.00071) RY ( 3) C 12 s( 48.96%)p 0.92( 44.98%)d 0.12( 6.06%) 0.0000 -0.0101 0.6996 0.0034 0.0069 -0.0898 -0.0022 0.5271 -0.0080 0.4047 -0.0290 -0.1510 -0.0150 0.1731 0.0822 102. (0.00019) RY ( 4) C 12 s( 2.49%)p 8.30( 20.66%)d30.87( 76.85%) 0.0000 0.0097 0.1521 -0.0409 0.0062 0.1045 0.0300 -0.2917 0.0046 -0.3311 -0.2429 -0.2367 -0.2575 0.6207 0.4494 103. (0.00007) RY ( 5) C 12 s( 38.41%)p 1.05( 40.22%)d 0.56( 21.37%) 104. (0.00001) RY ( 6) C 12 s( 1.52%)p 1.92( 2.93%)d62.70( 95.55%) 105. (0.00001) RY ( 7) C 12 s( 1.20%)p 1.11( 1.34%)d80.93( 97.46%) 106. (0.00001) RY ( 8) C 12 s( 2.94%)p 0.91( 2.66%)d32.16( 94.40%) 107. (0.00000) RY ( 9) C 12 s( 0.71%)p 8.76( 6.21%)d99.99( 93.08%) 108. (0.00000) RY (10) C 12 s( 94.51%)p 0.03( 3.23%)d 0.02( 2.27%) 109. (0.00118) RY ( 1) H 13 s(100.00%) -0.0010 1.0000 110. (0.00109) RY ( 1) H 14 s(100.00%) -0.0006 1.0000 111. (0.00095) RY ( 1) H 15 s(100.00%) -0.0007 1.0000 112. (0.00064) RY ( 1) H 16 s(100.00%) -0.0011 1.0000 113. (0.00190) RY ( 1) H 17 s(100.00%) -0.0051 1.0000 114. (0.00190) RY ( 1) H 18 s(100.00%) -0.0051 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 =============================================================================== 7. LP ( 1) O 2 -- -- 90.0 186.3 -- -- -- -- 8. LP ( 2) O 2 -- -- 0.4 359.6 -- -- -- -- 9. BD ( 1) C 1- O 2 90.0 127.3 90.0 125.1 2.2 90.0 308.5 1.2 11. BD ( 1) C 1- H 17 144.1 354.9 145.3 357.8 2.0 -- -- -- 12. BD ( 1) C 1- H 18 35.9 354.9 34.7 357.8 2.0 -- -- -- 13. BD ( 1) O 2- C 3 90.0 67.7 90.0 64.1 3.6 90.0 250.3 2.6 14. BD ( 1) C 3- C 4 90.0 2.0 90.0 359.8 2.2 90.0 183.6 1.6 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 7. LP ( 1) O 2 27. BD*( 1) C 1- H 16 2.01 0.92 0.038 7. LP ( 1) O 2 28. BD*( 1) C 1- H 17 1.36 0.89 0.031 7. LP ( 1) O 2 29. BD*( 1) C 1- H 18 1.36 0.89 0.031 7. LP ( 1) O 2 31. BD*( 1) C 3- C 4 4.92 0.82 0.057 7. LP ( 1) O 2 43. RY ( 1) C 1 1.61 1.67 0.046 7. LP ( 1) O 2 63. RY ( 1) C 3 2.36 1.32 0.050 7. LP ( 1) O 2 65. RY ( 3) C 3 0.82 1.64 0.033 8. LP ( 2) O 2 28. BD*( 1) C 1- H 17 6.87 0.71 0.062 8. LP ( 2) O 2 29. BD*( 1) C 1- H 18 6.87 0.71 0.062 8. LP ( 2) O 2 32. BD*( 1) C 3- C 8 4.51 0.65 0.048 8. LP ( 2) O 2 33. BD*( 1) C 3- C 12 4.51 0.65 0.048 8. LP ( 2) O 2 38. BD*( 1) C 8- H 10 1.00 0.72 0.024 8. LP ( 2) O 2 42. BD*( 1) C 12- H 15 1.00 0.72 0.024 8. LP ( 2) O 2 44. RY ( 2) C 1 1.45 2.26 0.051 8. LP ( 2) O 2 66. RY ( 4) C 3 0.91 2.29 0.041 9. BD ( 1) C 1- O 2 63. RY ( 1) C 3 1.26 1.57 0.040 9. BD ( 1) C 1- O 2 65. RY ( 3) C 3 0.68 1.89 0.032 10. BD ( 1) C 1- H 16 30. BD*( 1) O 2- C 3 3.55 0.78 0.047 10. BD ( 1) C 1- H 16 54. RY ( 2) O 2 0.70 1.64 0.030 10. BD ( 1) C 1- H 16 55. RY ( 3) O 2 0.57 2.26 0.032 11. BD ( 1) C 1- H 17 53. RY ( 1) O 2 0.70 1.66 0.030 12. BD ( 1) C 1- H 18 53. RY ( 1) O 2 0.70 1.66 0.030 13. BD ( 1) O 2- C 3 27. BD*( 1) C 1- H 16 0.87 1.15 0.028 13. BD ( 1) O 2- C 3 36. BD*( 1) C 4- H 7 0.87 1.13 0.028 13. BD ( 1) O 2- C 3 38. BD*( 1) C 8- H 10 1.21 1.14 0.033 13. BD ( 1) O 2- C 3 42. BD*( 1) C 12- H 15 1.21 1.14 0.033 13. BD ( 1) O 2- C 3 45. RY ( 3) C 1 0.88 1.45 0.032 14. BD ( 1) C 3- C 4 36. BD*( 1) C 4- H 7 0.50 0.97 0.020 14. BD ( 1) C 3- C 4 37. BD*( 1) C 8- H 9 1.49 0.99 0.034 14. BD ( 1) C 3- C 4 40. BD*( 1) C 12- H 13 1.49 0.99 0.034 14. BD ( 1) C 3- C 4 87. RY ( 2) C 8 1.19 1.41 0.036 14. BD ( 1) C 3- C 4 100. RY ( 2) C 12 1.19 1.41 0.036 15. BD ( 1) C 3- C 8 26. BD*( 1) C 1- O 2 1.14 0.85 0.028 15. BD ( 1) C 3- C 8 34. BD*( 1) C 4- H 5 1.77 0.96 0.037 15. BD ( 1) C 3- C 8 41. BD*( 1) C 12- H 14 1.61 0.97 0.035 15. BD ( 1) C 3- C 8 53. RY ( 1) O 2 0.63 1.69 0.029 15. BD ( 1) C 3- C 8 73. RY ( 1) C 4 0.69 1.48 0.029 15. BD ( 1) C 3- C 8 99. RY ( 1) C 12 1.19 1.36 0.036 16. BD ( 1) C 3- C 12 26. BD*( 1) C 1- O 2 1.14 0.85 0.028 16. BD ( 1) C 3- C 12 35. BD*( 1) C 4- H 6 1.77 0.96 0.037 16. BD ( 1) C 3- C 12 39. BD*( 1) C 8- H 11 1.61 0.97 0.035 16. BD ( 1) C 3- C 12 53. RY ( 1) O 2 0.63 1.69 0.029 16. BD ( 1) C 3- C 12 73. RY ( 1) C 4 0.69 1.48 0.029 16. BD ( 1) C 3- C 12 86. RY ( 1) C 8 1.19 1.36 0.036 17. BD ( 1) C 4- H 5 32. BD*( 1) C 3- C 8 2.60 0.85 0.042 18. BD ( 1) C 4- H 6 33. BD*( 1) C 3- C 12 2.60 0.85 0.042 19. BD ( 1) C 4- H 7 30. BD*( 1) O 2- C 3 5.23 0.76 0.056 20. BD ( 1) C 8- H 9 30. BD*( 1) O 2- C 3 0.75 0.75 0.021 20. BD ( 1) C 8- H 9 31. BD*( 1) C 3- C 4 2.90 0.83 0.044 21. BD ( 1) C 8- H 10 30. BD*( 1) O 2- C 3 3.81 0.76 0.048 22. BD ( 1) C 8- H 11 30. BD*( 1) O 2- C 3 0.51 0.75 0.018 22. BD ( 1) C 8- H 11 33. BD*( 1) C 3- C 12 2.84 0.84 0.044 23. BD ( 1) C 12- H 13 30. BD*( 1) O 2- C 3 0.75 0.75 0.021 23. BD ( 1) C 12- H 13 31. BD*( 1) C 3- C 4 2.90 0.83 0.044 24. BD ( 1) C 12- H 14 30. BD*( 1) O 2- C 3 0.51 0.75 0.018 24. BD ( 1) C 12- H 14 32. BD*( 1) C 3- C 8 2.84 0.84 0.044 25. BD ( 1) C 12- H 15 30. BD*( 1) O 2- C 3 3.81 0.76 0.048 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H12O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.22012 2. CR ( 1) O 2 2.00000 -19.13053 3. CR ( 1) C 3 2.00000 -10.23875 4. CR ( 1) C 4 2.00000 -10.17669 5. CR ( 1) C 8 2.00000 -10.16692 6. CR ( 1) C 12 2.00000 -10.16692 7. LP ( 1) O 2 1.96147 -0.44848 31(v),63(v),27(v),43(v) 28(v),29(v),65(v) 8. LP ( 2) O 2 1.92635 -0.26602 28(v),29(v),32(v),33(v) 44(v),38(r),42(r),66(v) 9. BD ( 1) C 1- O 2 1.99428 -0.70094 63(v),65(v) 10. BD ( 1) C 1- H 16 1.98923 -0.47527 30(v),54(v),55(v) 11. BD ( 1) C 1- H 17 1.99719 -0.47944 53(v) 12. BD ( 1) C 1- H 18 1.99719 -0.47944 53(v) 13. BD ( 1) O 2- C 3 1.98597 -0.68101 38(v),42(v),45(v),36(v) 27(v) 14. BD ( 1) C 3- C 4 1.98478 -0.51957 37(v),40(v),87(v),100(v) 36(g) 15. BD ( 1) C 3- C 8 1.98119 -0.50949 34(v),41(v),99(v),26(v) 73(v),53(v) 16. BD ( 1) C 3- C 12 1.98119 -0.50949 35(v),39(v),86(v),26(v) 73(v),53(v) 17. BD ( 1) C 4- H 5 1.98918 -0.46569 32(v) 18. BD ( 1) C 4- H 6 1.98918 -0.46569 33(v) 19. BD ( 1) C 4- H 7 1.98279 -0.46422 30(v) 20. BD ( 1) C 8- H 9 1.98866 -0.45256 31(v),30(v) 21. BD ( 1) C 8- H 10 1.98638 -0.45796 30(v) 22. BD ( 1) C 8- H 11 1.98909 -0.45448 33(v),30(v) 23. BD ( 1) C 12- H 13 1.98866 -0.45256 31(v),30(v) 24. BD ( 1) C 12- H 14 1.98909 -0.45448 32(v),30(v) 25. BD ( 1) C 12- H 15 1.98638 -0.45796 30(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- O 2 0.00638 0.33593 27. BD*( 1) C 1- H 16 0.00875 0.46938 28. BD*( 1) C 1- H 17 0.02403 0.44430 29. BD*( 1) C 1- H 18 0.02403 0.44430 30. BD*( 1) O 2- C 3 0.05114 0.30005 31. BD*( 1) C 3- C 4 0.02807 0.37614 32. BD*( 1) C 3- C 8 0.02748 0.38382 33. BD*( 1) C 3- C 12 0.02748 0.38382 34. BD*( 1) C 4- H 5 0.00681 0.45447 35. BD*( 1) C 4- H 6 0.00681 0.45447 36. BD*( 1) C 4- H 7 0.00540 0.45391 37. BD*( 1) C 8- H 9 0.00610 0.46764 38. BD*( 1) C 8- H 10 0.00679 0.45620 39. BD*( 1) C 8- H 11 0.00577 0.46132 40. BD*( 1) C 12- H 13 0.00610 0.46764 41. BD*( 1) C 12- H 14 0.00577 0.46132 42. BD*( 1) C 12- H 15 0.00679 0.45620 43. RY ( 1) C 1 0.00231 1.22070 44. RY ( 2) C 1 0.00168 1.99094 45. RY ( 3) C 1 0.00161 0.76716 46. RY ( 4) C 1 0.00034 1.70556 47. RY ( 5) C 1 0.00031 0.68179 48. RY ( 6) C 1 0.00004 1.99249 49. RY ( 7) C 1 0.00000 1.91630 50. RY ( 8) C 1 0.00000 1.93636 51. RY ( 9) C 1 0.00000 1.39936 52. RY (10) C 1 0.00000 4.04193 53. RY ( 1) O 2 0.00341 1.17993 54. RY ( 2) O 2 0.00277 1.16704 55. RY ( 3) O 2 0.00078 1.78889 56. RY ( 4) O 2 0.00035 1.98410 57. RY ( 5) O 2 0.00015 2.03288 58. RY ( 6) O 2 0.00003 2.71707 59. RY ( 7) O 2 0.00002 2.40514 60. RY ( 8) O 2 0.00000 2.06403 61. RY ( 9) O 2 0.00001 1.96589 62. RY (10) O 2 0.00000 2.95229 63. RY ( 1) C 3 0.00537 0.86686 64. RY ( 2) C 3 0.00309 0.93342 65. RY ( 3) C 3 0.00279 1.19124 66. RY ( 4) C 3 0.00113 2.02803 67. RY ( 5) C 3 0.00085 2.27456 68. RY ( 6) C 3 0.00052 1.96978 69. RY ( 7) C 3 0.00040 2.14157 70. RY ( 8) C 3 0.00037 2.16630 71. RY ( 9) C 3 0.00010 2.16519 72. RY (10) C 3 0.00004 3.67727 73. RY ( 1) C 4 0.00221 0.96667 74. RY ( 2) C 4 0.00164 0.93069 75. RY ( 3) C 4 0.00059 1.25994 76. RY ( 4) C 4 0.00015 1.81160 77. RY ( 5) C 4 0.00007 1.19254 78. RY ( 6) C 4 0.00002 1.81701 79. RY ( 7) C 4 0.00001 1.98227 80. RY ( 8) C 4 0.00001 2.00399 81. RY ( 9) C 4 0.00000 2.12894 82. RY (10) C 4 0.00000 3.88613 83. RY ( 1) H 5 0.00081 0.70043 84. RY ( 1) H 6 0.00081 0.70043 85. RY ( 1) H 7 0.00074 0.67572 86. RY ( 1) C 8 0.00255 0.84643 87. RY ( 2) C 8 0.00227 0.88704 88. RY ( 3) C 8 0.00071 1.09321 89. RY ( 4) C 8 0.00019 1.77776 90. RY ( 5) C 8 0.00007 1.46427 91. RY ( 6) C 8 0.00001 1.90600 92. RY ( 7) C 8 0.00001 1.93783 93. RY ( 8) C 8 0.00001 2.13284 94. RY ( 9) C 8 0.00000 2.04095 95. RY (10) C 8 0.00000 3.79248 96. RY ( 1) H 9 0.00118 0.68120 97. RY ( 1) H 10 0.00095 0.68082 98. RY ( 1) H 11 0.00109 0.68044 99. RY ( 1) C 12 0.00255 0.84643 100. RY ( 2) C 12 0.00227 0.88704 101. RY ( 3) C 12 0.00071 1.09321 102. RY ( 4) C 12 0.00019 1.77776 103. RY ( 5) C 12 0.00007 1.46427 104. RY ( 6) C 12 0.00001 1.90600 105. RY ( 7) C 12 0.00001 1.93783 106. RY ( 8) C 12 0.00001 2.13284 107. RY ( 9) C 12 0.00000 2.04095 108. RY (10) C 12 0.00000 3.79248 109. RY ( 1) H 13 0.00118 0.68120 110. RY ( 1) H 14 0.00109 0.68044 111. RY ( 1) H 15 0.00095 0.68082 112. RY ( 1) H 16 0.00064 0.62707 113. RY ( 1) H 17 0.00190 0.68129 114. RY ( 1) H 18 0.00190 0.68129 ------------------------------- Total Lewis 49.68824 ( 99.3765%) Valence non-Lewis 0.25369 ( 0.5074%) Rydberg non-Lewis 0.05807 ( 0.1161%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2704708 words of 99948534 available 9 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 9 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.31176, f(w)=0.86269 converged after 37 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.31176 0.01195 0.86269 0.89494 0.89494 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 1 0 0 0 1 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 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. C 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 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. H 0 6. H 0 7. H 0 8. C 0 9. H 0 10. H 0 11. H 0 12. C 0 13. H 0 14. H 0 15. H 0 16. H 0 17. H 0 18. H 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 86.30 2 (2) 1.32 C 1- O 2, ( C 1- H 17), ( O 2), H 17 3 (2) 1.32 C 1- O 2, ( C 1- H 18), ( O 2), H 18 4 0.82 ( O 2- C 3), C 3- C 4, ( C 4- H 7), O 2 5 0.64 ( O 2- C 3), C 3- C 8, ( C 8- H 10), O 2 6 0.64 ( O 2- C 3), C 3- C 12, ( C 12- H 15), O 2 7 0.64 O 2- C 3, ( C 3- C 8), ( O 2), C 8 8 0.64 O 2- C 3, ( C 3- C 12), ( O 2), C 12 9 0.61 O 2- C 3, ( C 3- C 4), ( O 2), C 4 10 0.55 C 1- O 2, ( C 1- H 16), ( O 2), H 16 11 0.50 C 1- O 2, ( C 1- H 16), ( O 2- C 3), C 3 12 0.45 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 13 0.45 ( C 3- C 4), C 3- C 12, ( C 12- H 13), C 4 14 0.43 C 3- C 8, ( C 3- C 12), ( C 8- H 11), C 12 15 0.43 ( C 3- C 8), C 3- C 12, ( C 12- H 14), C 8 16 0.42 C 3- C 4, ( C 3- C 8), ( C 4- H 5), C 8 17 0.42 C 3- C 4, ( C 3- C 12), ( C 4- H 6), C 12 18 0.38 C 3- C 4, ( C 3- C 8), ( C 4- H 5), H 5 19 0.38 C 3- C 4, ( C 3- C 12), ( C 4- H 6), H 6 20 0.36 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 21 0.36 ( C 3- C 4), C 3- C 12, ( C 12- H 13), H 13 22 0.34 ( C 3- C 8), C 3- C 12, ( C 12- H 14), H 14 23 0.34 C 3- C 8, ( C 3- C 12), ( C 8- H 11), H 11 24 0.29 ( O 2- C 3), C 3- C 8, ( C 8- H 10), H 10 25 0.29 ( O 2- C 3), C 3- C 12, ( C 12- H 15), H 15 26 0.18 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 27 0.18 ( C 1- O 2), O 2- C 3, ( C 3- C 12), C 1 28-31 0.33 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0036 1.0332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.3790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0332 1.9671 0.9906 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 c 0.6542 --- 0.6210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3790 --- 0.3696 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 3. C t 0.0000 0.9906 0.0050 1.0020 0.0000 0.0000 0.0000 1.0012 0.0000 c 0.0000 0.6210 --- 0.9775 0.0000 0.0000 0.0000 0.9682 0.0000 i 0.0000 0.3696 --- 0.0245 0.0000 0.0000 0.0000 0.0329 0.0000 4. C t 0.0000 0.0000 1.0020 0.0152 0.9920 0.9920 0.9918 0.0000 0.0000 c 0.0000 0.0000 0.9775 --- 0.7580 0.7580 0.7528 0.0000 0.0000 i 0.0000 0.0000 0.0245 --- 0.2340 0.2340 0.2390 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9920 0.0038 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7580 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2340 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9920 0.0000 0.0038 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7580 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2340 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7528 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2390 0.0000 0.0000 --- 0.0000 0.0000 8. C t 0.0000 0.0008 1.0012 0.0000 0.0000 0.0000 0.0000 0.0157 0.9919 c 0.0000 0.0000 0.9682 0.0000 0.0000 0.0000 0.0000 --- 0.7534 i 0.0000 0.0008 0.0329 0.0000 0.0000 0.0000 0.0000 --- 0.2385 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9919 0.0036 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7534 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2385 --- 10. H t 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.9890 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7649 0.0000 i 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.2241 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9923 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7609 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2314 0.0000 12. C t 0.0000 0.0008 1.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0008 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15. H t 0.0000 0.0008 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 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1992 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 0.9895 0.9868 0.9868 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7682 0.7876 0.7876 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2213 0.1992 0.1992 2. O t 0.0008 0.0000 0.0008 0.0000 0.0000 0.0008 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 0.0008 0.0000 0.0008 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 1.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.9890 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7649 0.7609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2241 0.2314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10. H t 0.0037 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 0.0034 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. C t 0.0000 0.0000 0.0157 0.9919 0.9923 0.9890 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.7534 0.7609 0.7649 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.2385 0.2314 0.2241 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9919 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7534 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2385 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9923 0.0000 0.0034 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7609 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2314 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9890 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7649 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2241 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 0.0055 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 0.0132 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 0.0132 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 3.9964 2.9977 0.9988 2. O 2.0271 1.2753 0.7518 3. C 3.9950 3.5350 0.4600 4. C 3.9777 3.2462 0.7315 5. H 0.9920 0.7580 0.2340 6. H 0.9920 0.7580 0.2340 7. H 0.9918 0.7528 0.2390 8. C 3.9753 3.2474 0.7279 9. H 0.9919 0.7534 0.2385 10. H 0.9899 0.7649 0.2250 11. H 0.9923 0.7609 0.2314 12. C 3.9753 3.2474 0.7279 13. H 0.9919 0.7534 0.2385 14. H 0.9923 0.7609 0.2314 15. H 0.9899 0.7649 0.2250 16. H 0.9895 0.7682 0.2213 17. H 0.9868 0.7876 0.1992 18. H 0.9868 0.7876 0.1992 $NRTSTR STR ! Wgt = 86.30% LONE 2 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END $END Maximum scratch memory used by NBO was 2853167 words Maximum scratch memory used by G09NBO was 74420 words Read Unf file /scratch/webmo-13362/114016/Gau-9827.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H12O methyl tert-butyl ether (MTBE) NAtoms= 18 NBasis= 114 NBsUse= 114 ICharg= 0 Multip= 1 NE= 50 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= -272.970147828 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C5H12O1\BESSELMAN\25-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C5H12O methyl tert-butyl ether (MTBE)\\0,1\C\O,1,1.409747501\C,2,1.45 0931233,1,120.3576633\C,3,1.535809327,2,114.3163664,1,0.,0\H,4,1.09485 4482,3,112.0070908,2,-61.13972488,0\H,4,1.094854482,3,112.0070908,2,61 .13972488,0\H,4,1.095246128,3,109.0257827,2,180.,0\C,3,1.535503537,4,1 10.1047453,5,-179.9172521,0\H,8,1.094797843,3,109.9797738,4,178.205958 4,0\H,8,1.096442802,3,111.4406896,4,-61.43454914,0\H,8,1.095852321,3,1 10.4681594,4,59.08474088,0\C,3,1.535503537,4,110.1047453,5,57.63780231 ,0\H,12,1.094797843,3,109.9797738,4,-178.2059584,0\H,12,1.095852321,3, 110.4681594,4,-59.08474088,0\H,12,1.096442802,3,111.4406896,4,61.43454 914,0\H,1,1.094370267,2,105.772942,3,180.,0\H,1,1.100539418,2,113.2526 85,3,-61.9103857,0\H,1,1.100539418,2,113.252685,3,61.9103857,0\\Versio n=EM64L-G09RevD.01\State=1-A'\HF=-272.9701478\RMSD=5.586e-09\Dipole=0. 4340633,0.,-0.2356528\Quadrupole=-0.9973007,-0.4225302,1.4198309,0.,0. 8000429,0.\PG=CS [SG(C3H2O1),X(C2H10)]\\@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 15.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:40:38 2017.