Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112062/Gau-26993.inp" -scrdir="/scratch/webmo-13362/112062/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26994. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-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; -------------------- C2H6O dimethyl ether -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.40979 B2 1.40979 B3 1.09337 B4 1.10289 B5 1.10289 B6 1.09337 B7 1.10289 B8 1.10289 A1 112.31464 A2 107.26215 A3 111.81506 A4 111.81506 A5 107.26215 A6 111.81506 A7 111.81506 D1 180. D2 -60.69942 D3 60.69942 D4 180. D5 -60.69942 D6 60.69942 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 1.409787 3 6 0 1.304212 0.000000 1.945073 4 1 0 1.207921 0.000000 3.034193 5 1 0 1.873630 -0.892918 1.637121 6 1 0 1.873630 0.892918 1.637121 7 1 0 -1.044119 0.000000 -0.324450 8 1 0 0.501094 0.892918 -0.409848 9 1 0 0.501094 -0.892918 -0.409848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409787 0.000000 3 C 2.341854 1.409787 0.000000 4 H 3.265792 2.024294 1.093368 0.000000 5 H 2.643474 2.087935 1.102893 1.786695 0.000000 6 H 2.643474 2.087935 1.102893 1.786695 1.785836 7 H 1.093368 2.024294 3.265792 4.043782 3.627441 8 H 1.102893 2.087935 2.643474 3.627441 3.043542 9 H 1.102893 2.087935 2.643474 3.627441 2.464536 6 7 8 9 6 H 0.000000 7 H 3.627441 0.000000 8 H 2.464536 1.786695 0.000000 9 H 3.043542 1.786695 1.785836 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.170927 -0.195243 2 8 0 0.000000 0.000000 0.589888 3 6 0 0.000000 -1.170927 -0.195243 4 1 0 0.000000 -2.021891 0.491280 5 1 0 -0.892918 -1.232268 -0.839687 6 1 0 0.892918 -1.232268 -0.839687 7 1 0 0.000000 2.021891 0.491280 8 1 0 0.892918 1.232268 -0.839687 9 1 0 -0.892918 1.232268 -0.839687 --------------------------------------------------------------------- Rotational constants (GHZ): 39.1669557 10.0111967 8.8731097 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 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 **** 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 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 **** 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 **** There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.8030961317 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 1.12D-02 NBF= 23 7 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 9 18 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 (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2278711. 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) = -155.025044226 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14478 -10.22426 -10.22425 -1.02777 -0.71815 Alpha occ. eigenvalues -- -0.63544 -0.47389 -0.46760 -0.46600 -0.39334 Alpha occ. eigenvalues -- -0.37522 -0.31475 -0.25180 Alpha virt. eigenvalues -- 0.09238 0.14140 0.14867 0.15187 0.16681 Alpha virt. eigenvalues -- 0.18475 0.18760 0.24574 0.52786 0.52908 Alpha virt. eigenvalues -- 0.54523 0.56736 0.58786 0.72901 0.82650 Alpha virt. eigenvalues -- 0.84021 0.85436 0.85843 0.88605 0.93457 Alpha virt. eigenvalues -- 0.95633 1.05201 1.08108 1.12112 1.42236 Alpha virt. eigenvalues -- 1.42266 1.49162 1.49828 1.63363 1.89780 Alpha virt. eigenvalues -- 2.05257 2.06367 2.07075 2.15835 2.17200 Alpha virt. eigenvalues -- 2.22379 2.31573 2.50513 2.53952 2.70232 Alpha virt. eigenvalues -- 2.90242 3.87614 4.20817 4.27255 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.14478 -10.22426 -10.22425 -1.02777 -0.71815 1 1 C 1S 0.00001 0.70215 0.70206 -0.07033 -0.14011 2 2S 0.00026 0.03511 0.03450 0.13171 0.27988 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00028 -0.00048 -0.00047 -0.08578 0.00036 5 2PZ 0.00027 0.00010 0.00025 0.04913 0.03349 6 3S -0.00175 -0.01112 -0.00872 0.05046 0.23843 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00060 0.00101 -0.00065 0.00040 0.01448 9 3PZ -0.00079 0.00090 -0.00004 -0.00384 -0.00595 10 4XX 0.00002 -0.00641 -0.00651 -0.00767 -0.00250 11 4YY 0.00019 -0.00641 -0.00621 0.01254 -0.00238 12 4ZZ 0.00011 -0.00629 -0.00648 -0.00033 0.00273 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00017 -0.00005 -0.00009 -0.01269 -0.00236 16 2 O 1S 0.99275 0.00000 -0.00011 -0.19734 0.00000 17 2S 0.02590 0.00000 -0.00002 0.43633 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00014 0.00000 0.00000 0.24022 20 2PZ -0.00099 0.00000 0.00000 -0.10808 0.00000 21 3S 0.01220 0.00000 0.00159 0.42125 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00036 0.00000 0.00000 0.10850 24 3PZ -0.00020 0.00000 0.00067 -0.05428 0.00000 25 4XX -0.00805 0.00000 0.00013 -0.01040 0.00000 26 4YY -0.00817 0.00000 -0.00071 0.00928 0.00000 27 4ZZ -0.00815 0.00000 -0.00041 0.00519 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00045 0.00000 0.00000 -0.01910 31 3 C 1S 0.00001 -0.70215 0.70206 -0.07033 0.14011 32 2S 0.00026 -0.03511 0.03450 0.13171 -0.27988 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00028 -0.00048 0.00047 0.08578 0.00036 35 2PZ 0.00027 -0.00010 0.00025 0.04913 -0.03349 36 3S -0.00175 0.01112 -0.00872 0.05046 -0.23843 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00060 0.00101 0.00065 -0.00040 0.01448 39 3PZ -0.00079 -0.00090 -0.00004 -0.00384 0.00595 40 4XX 0.00002 0.00641 -0.00651 -0.00767 0.00250 41 4YY 0.00019 0.00641 -0.00621 0.01254 0.00238 42 4ZZ 0.00011 0.00629 -0.00648 -0.00033 -0.00273 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00017 -0.00005 0.00009 0.01269 -0.00236 46 4 H 1S 0.00012 0.00016 -0.00011 0.02280 -0.10011 47 2S 0.00017 -0.00131 0.00190 0.00425 -0.02550 48 5 H 1S 0.00005 -0.00006 -0.00015 0.02335 -0.08400 49 2S -0.00002 -0.00223 0.00165 0.00116 -0.01577 50 6 H 1S 0.00005 -0.00006 -0.00015 0.02335 -0.08400 51 2S -0.00002 -0.00223 0.00165 0.00116 -0.01577 52 7 H 1S 0.00012 -0.00016 -0.00011 0.02280 0.10011 53 2S 0.00017 0.00131 0.00190 0.00425 0.02550 54 8 H 1S 0.00005 0.00006 -0.00015 0.02335 0.08400 55 2S -0.00002 0.00223 0.00165 0.00116 0.01577 56 9 H 1S 0.00005 0.00006 -0.00015 0.02335 0.08400 57 2S -0.00002 0.00223 0.00165 0.00116 0.01577 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (A2)--O Eigenvalues -- -0.63544 -0.47389 -0.46760 -0.46600 -0.39334 1 1 C 1S 0.11532 0.02037 -0.00882 0.00000 0.00000 2 2S -0.23140 -0.03847 0.01889 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.28507 0.33783 4 2PY -0.10053 -0.16164 0.22989 0.00000 0.00000 5 2PZ 0.09510 0.25960 0.18342 0.00000 0.00000 6 3S -0.23655 -0.05243 0.02576 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12439 0.15112 8 3PY -0.02702 -0.06312 0.09911 0.00000 0.00000 9 3PZ 0.03781 0.10494 0.09124 0.00000 0.00000 10 4XX -0.00704 -0.01669 -0.00514 0.00000 0.00000 11 4YY 0.00970 0.01160 -0.00432 0.00000 0.00000 12 4ZZ 0.00139 0.00496 0.00742 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00833 0.00369 14 4XZ 0.00000 0.00000 0.00000 -0.01006 -0.01896 15 4YZ -0.01374 -0.01710 0.01073 0.00000 0.00000 16 2 O 1S -0.09036 0.00000 -0.02726 0.00000 0.00000 17 2S 0.20732 0.00000 0.05283 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.29154 0.00000 19 2PY 0.00000 0.40623 0.00000 0.00000 0.00000 20 2PZ 0.05412 0.00000 0.28511 0.00000 0.00000 21 3S 0.28131 0.00000 0.11387 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.17086 0.00000 23 3PY 0.00000 0.18953 0.00000 0.00000 0.00000 24 3PZ 0.02736 0.00000 0.15980 0.00000 0.00000 25 4XX -0.00111 0.00000 0.00045 0.00000 0.00000 26 4YY -0.00556 0.00000 0.01593 0.00000 0.00000 27 4ZZ -0.00880 0.00000 -0.02578 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.01140 29 4XZ 0.00000 0.00000 0.00000 -0.01921 0.00000 30 4YZ 0.00000 -0.01046 0.00000 0.00000 0.00000 31 3 C 1S 0.11532 -0.02037 -0.00882 0.00000 0.00000 32 2S -0.23140 0.03847 0.01889 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.28507 -0.33783 34 2PY 0.10053 -0.16164 -0.22989 0.00000 0.00000 35 2PZ 0.09510 -0.25960 0.18342 0.00000 0.00000 36 3S -0.23655 0.05243 0.02576 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.12439 -0.15112 38 3PY 0.02702 -0.06312 -0.09911 0.00000 0.00000 39 3PZ 0.03781 -0.10494 0.09124 0.00000 0.00000 40 4XX -0.00704 0.01669 -0.00514 0.00000 0.00000 41 4YY 0.00970 -0.01160 -0.00432 0.00000 0.00000 42 4ZZ 0.00139 -0.00496 0.00742 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00833 0.00369 44 4XZ 0.00000 0.00000 0.00000 -0.01006 0.01896 45 4YZ 0.01374 -0.01710 -0.01073 0.00000 0.00000 46 4 H 1S -0.09593 0.00409 0.17053 0.00000 0.00000 47 2S -0.03547 0.00060 0.11292 0.00000 0.00000 48 5 H 1S -0.11291 0.10595 -0.04448 -0.12975 0.17253 49 2S -0.04077 0.06818 -0.03024 -0.09880 0.14354 50 6 H 1S -0.11291 0.10595 -0.04448 0.12975 -0.17253 51 2S -0.04077 0.06818 -0.03024 0.09880 -0.14354 52 7 H 1S -0.09593 -0.00409 0.17053 0.00000 0.00000 53 2S -0.03547 -0.00060 0.11292 0.00000 0.00000 54 8 H 1S -0.11291 -0.10595 -0.04448 0.12975 0.17253 55 2S -0.04077 -0.06818 -0.03024 0.09880 0.14354 56 9 H 1S -0.11291 -0.10595 -0.04448 -0.12975 -0.17253 57 2S -0.04077 -0.06818 -0.03024 -0.09880 -0.14354 11 12 13 14 15 (B2)--O (A1)--O (B1)--O (A1)--V (A1)--V Eigenvalues -- -0.37522 -0.31475 -0.25180 0.09238 0.14140 1 1 C 1S 0.01325 0.02246 0.00000 -0.07049 0.09555 2 2S -0.02784 -0.05463 0.00000 0.08874 -0.13841 3 2PX 0.00000 0.00000 -0.12874 0.00000 0.00000 4 2PY 0.27761 0.05229 0.00000 0.15701 0.12866 5 2PZ 0.18556 -0.22607 0.00000 -0.16154 -0.11939 6 3S -0.05430 -0.07215 0.00000 1.17110 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0.03184 49 2S -0.00063 0.01060 0.04344 -0.00004 0.01982 50 6 H 1S -0.00169 0.02833 0.06508 0.00001 0.03184 51 2S -0.00063 0.01060 0.04344 -0.00004 0.01982 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00022 0.00000 0.00066 0.00002 54 8 H 1S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 55 2S 0.00002 -0.00046 0.00013 -0.00067 0.00020 56 9 H 1S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 57 2S 0.00002 -0.00046 0.00013 -0.00067 0.00020 36 37 38 39 40 36 3S 0.25424 37 3PX 0.00000 0.07665 38 3PY 0.00000 0.00000 0.06145 39 3PZ 0.00000 0.00000 0.00000 0.06631 40 4XX 0.00126 0.00000 0.00000 0.00000 0.00145 41 4YY -0.00227 0.00000 0.00000 0.00000 -0.00043 42 4ZZ -0.00068 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.03667 0.00000 0.03748 0.02407 -0.00083 47 2S 0.02035 0.00000 0.03248 0.02402 -0.00223 48 5 H 1S 0.03730 0.03476 -0.00009 0.01946 0.00268 49 2S 0.01497 0.03153 -0.00019 0.01697 0.00277 50 6 H 1S 0.03730 0.03476 -0.00009 0.01946 0.00268 51 2S 0.01497 0.03153 -0.00019 0.01697 0.00277 52 7 H 1S 0.00019 0.00000 0.00033 0.00002 0.00000 53 2S 0.00203 0.00000 0.00298 0.00000 0.00000 54 8 H 1S -0.00041 -0.00052 -0.00015 -0.00012 0.00000 55 2S -0.00257 -0.00174 -0.00104 0.00009 0.00002 56 9 H 1S -0.00041 -0.00052 -0.00015 -0.00012 0.00000 57 2S -0.00257 -0.00174 -0.00104 0.00009 0.00002 41 42 43 44 45 41 4YY 0.00242 42 4ZZ -0.00015 0.00070 43 4XY 0.00000 0.00000 0.00101 44 4XZ 0.00000 0.00000 0.00000 0.00228 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00264 46 4 H 1S 0.00239 -0.00019 0.00000 0.00000 0.00475 47 2S 0.00323 -0.00060 0.00000 0.00000 0.00092 48 5 H 1S -0.00114 0.00020 0.00011 0.00426 0.00000 49 2S -0.00321 0.00079 0.00005 0.00116 0.00001 50 6 H 1S -0.00114 0.00020 0.00011 0.00426 0.00000 51 2S -0.00321 0.00079 0.00005 0.00116 0.00001 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00002 0.00000 0.00000 0.00000 0.00001 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S -0.00014 0.00007 -0.00008 0.00003 -0.00001 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00014 0.00007 -0.00008 0.00003 -0.00001 46 47 48 49 50 46 4 H 1S 0.21607 47 2S 0.10429 0.12754 48 5 H 1S -0.00046 -0.00649 0.21670 49 2S -0.00737 -0.01988 0.11849 0.18215 50 6 H 1S -0.00046 -0.00649 -0.00057 -0.00954 0.21670 51 2S -0.00737 -0.01988 -0.00954 -0.03311 0.11849 52 7 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 53 2S -0.00001 -0.00025 0.00001 -0.00017 0.00001 54 8 H 1S 0.00000 0.00001 0.00000 -0.00014 0.00000 55 2S -0.00001 -0.00017 -0.00014 -0.00228 0.00116 56 9 H 1S 0.00000 0.00001 0.00000 0.00116 0.00000 57 2S -0.00001 -0.00017 0.00116 0.01171 -0.00014 51 52 53 54 55 51 2S 0.18215 52 7 H 1S -0.00001 0.21607 53 2S -0.00017 0.10429 0.12754 54 8 H 1S 0.00116 -0.00046 -0.00649 0.21670 55 2S 0.01171 -0.00737 -0.01988 0.11849 0.18215 56 9 H 1S -0.00014 -0.00046 -0.00649 -0.00057 -0.00954 57 2S -0.00228 -0.00737 -0.01988 -0.00954 -0.03311 56 57 56 9 H 1S 0.21670 57 2S 0.11849 0.18215 Gross orbital populations: 1 1 1 C 1S 1.99179 2 2S 0.68780 3 2PX 0.73707 4 2PY 0.63113 5 2PZ 0.69894 6 3S 0.57137 7 3PX 0.32907 8 3PY 0.20822 9 3PZ 0.28286 10 4XX 0.00369 11 4YY 0.00698 12 4ZZ 0.00075 13 4XY 0.00703 14 4XZ 0.01648 15 4YZ 0.01864 16 2 O 1S 1.99237 17 2S 0.89764 18 2PX 1.15680 19 2PY 0.79499 20 2PZ 0.96789 21 3S 0.97609 22 3PX 0.70937 23 3PY 0.36219 24 3PZ 0.56962 25 4XX -0.01328 26 4YY 0.01471 27 4ZZ -0.00452 28 4XY 0.00345 29 4XZ 0.00331 30 4YZ 0.01249 31 3 C 1S 1.99179 32 2S 0.68780 33 2PX 0.73707 34 2PY 0.63113 35 2PZ 0.69894 36 3S 0.57137 37 3PX 0.32907 38 3PY 0.20822 39 3PZ 0.28286 40 4XX 0.00369 41 4YY 0.00698 42 4ZZ 0.00075 43 4XY 0.00703 44 4XZ 0.01648 45 4YZ 0.01864 46 4 H 1S 0.53227 47 2S 0.30964 48 5 H 1S 0.53241 49 2S 0.33995 50 6 H 1S 0.53241 51 2S 0.33995 52 7 H 1S 0.53227 53 2S 0.30964 54 8 H 1S 0.53241 55 2S 0.33995 56 9 H 1S 0.53241 57 2S 0.33995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881357 0.268082 -0.053712 0.006432 -0.007403 -0.007403 2 O 0.268082 8.132721 0.268082 -0.033857 -0.039513 -0.039513 3 C -0.053712 0.268082 4.881357 0.386176 0.359140 0.359140 4 H 0.006432 -0.033857 0.386176 0.552189 -0.034206 -0.034206 5 H -0.007403 -0.039513 0.359140 -0.034206 0.635820 -0.052764 6 H -0.007403 -0.039513 0.359140 -0.034206 -0.052764 0.635820 7 H 0.386176 -0.033857 0.006432 -0.000267 -0.000174 -0.000174 8 H 0.359140 -0.039513 -0.007403 -0.000174 -0.002570 0.014030 9 H 0.359140 -0.039513 -0.007403 -0.000174 0.014030 -0.002570 7 8 9 1 C 0.386176 0.359140 0.359140 2 O -0.033857 -0.039513 -0.039513 3 C 0.006432 -0.007403 -0.007403 4 H -0.000267 -0.000174 -0.000174 5 H -0.000174 -0.002570 0.014030 6 H -0.000174 0.014030 -0.002570 7 H 0.552189 -0.034206 -0.034206 8 H -0.034206 0.635820 -0.052764 9 H -0.034206 -0.052764 0.635820 Mulliken charges: 1 1 C -0.191808 2 O -0.443121 3 C -0.191808 4 H 0.158088 5 H 0.127640 6 H 0.127640 7 H 0.158088 8 H 0.127640 9 H 0.127640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221560 2 O -0.443121 3 C 0.221560 Electronic spatial extent (au): = 187.5441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2738 Tot= 1.2738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0828 YY= -17.0424 ZZ= -20.9043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7396 YY= 2.3007 ZZ= -1.5611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.9482 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0101 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.3728 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.4742 YYYY= -158.3417 ZZZZ= -48.8061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.8441 XXZZ= -13.1189 YYZZ= -33.8901 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.380309613167D+01 E-N=-5.292328845343D+02 KE= 1.536124340217D+02 Symmetry A1 KE= 1.043735366696D+02 Symmetry A2 KE= 2.098110415238D+00 Symmetry B1 KE= 6.537873063239D+00 Symmetry B2 KE= 4.060291387363D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.144782 29.027738 2 (B2)--O -10.224256 15.885049 3 (A1)--O -10.224247 15.883603 4 (A1)--O -1.027772 2.478893 5 (B2)--O -0.718154 1.552877 6 (A1)--O -0.635444 1.550131 7 (B2)--O -0.473890 1.625210 8 (A1)--O -0.467599 1.209499 9 (B1)--O -0.465997 1.150157 10 (A2)--O -0.393341 1.049055 11 (B2)--O -0.375223 1.238322 12 (A1)--O -0.314745 2.036904 13 (B1)--O -0.251801 2.118780 14 (A1)--V 0.092383 0.963734 15 (A1)--V 0.141396 1.942376 16 (B2)--V 0.148671 1.137805 17 (A1)--V 0.151867 0.937514 18 (B1)--V 0.166810 1.077372 19 (B2)--V 0.184749 1.133172 20 (A2)--V 0.187603 0.975038 21 (B2)--V 0.245739 1.782606 22 (A1)--V 0.527860 1.648667 23 (B2)--V 0.529077 2.327776 24 (A1)--V 0.545226 2.654934 25 (B1)--V 0.567359 1.776502 26 (A2)--V 0.587863 1.648266 27 (B2)--V 0.729011 2.009047 28 (B1)--V 0.826504 2.643524 29 (A1)--V 0.840210 2.396831 30 (A1)--V 0.854364 2.682917 31 (B2)--V 0.858428 2.683383 32 (A2)--V 0.886051 2.462350 33 (A1)--V 0.934569 2.641632 34 (B2)--V 0.956332 2.707776 35 (A1)--V 1.052015 2.692178 36 (B1)--V 1.081081 3.394225 37 (B2)--V 1.121116 2.711620 38 (B2)--V 1.422363 2.595715 39 (A1)--V 1.422663 2.560894 40 (A2)--V 1.491622 2.679044 41 (B1)--V 1.498283 2.577697 42 (A1)--V 1.633628 2.679893 43 (B2)--V 1.897802 3.153133 44 (A1)--V 2.052567 3.843726 45 (A2)--V 2.063672 3.316596 46 (B2)--V 2.070755 3.843843 47 (A1)--V 2.158348 3.611959 48 (B1)--V 2.172002 3.559919 49 (B2)--V 2.223794 3.611272 50 (B1)--V 2.315725 3.521448 51 (A2)--V 2.505131 3.804409 52 (A1)--V 2.539523 3.994088 53 (A1)--V 2.702319 4.308891 54 (B2)--V 2.902420 4.709145 55 (A1)--V 3.876137 10.645508 56 (B2)--V 4.208165 10.180287 57 (A1)--V 4.272549 10.103748 Total kinetic energy from orbitals= 1.536124340217D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112062/Gau-26994.EIn" output file "/scratch/webmo-13362/112062/Gau-26994.EOu" message file "/scratch/webmo-13362/112062/Gau-26994.EMs" fchk file "/scratch/webmo-13362/112062/Gau-26994.EFC" mat. el file "/scratch/webmo-13362/112062/Gau-26994.EUF" Writing Wrt12E file "/scratch/webmo-13362/112062/Gau-26994.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 1653 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: C2H6O dimethyl ether NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.22423 2 C 1 s Val( 2s) 1.09813 -0.20368 3 C 1 s Ryd( 3s) 0.00157 1.15231 4 C 1 s Ryd( 4s) 0.00004 4.20330 5 C 1 px Val( 2p) 1.21094 -0.08403 6 C 1 px Ryd( 3p) 0.00018 0.60399 7 C 1 py Val( 2p) 0.89814 -0.05404 8 C 1 py Ryd( 3p) 0.00216 0.63899 9 C 1 pz Val( 2p) 1.08656 -0.06695 10 C 1 pz Ryd( 3p) 0.00312 0.60073 11 C 1 dxy Ryd( 3d) 0.00083 1.81394 12 C 1 dxz Ryd( 3d) 0.00205 2.15748 13 C 1 dyz Ryd( 3d) 0.00213 2.23956 14 C 1 dx2y2 Ryd( 3d) 0.00176 2.18970 15 C 1 dz2 Ryd( 3d) 0.00039 1.85758 16 O 2 s Cor( 1s) 2.00000 -19.14475 17 O 2 s Val( 2s) 1.62421 -0.68962 18 O 2 s Ryd( 3s) 0.00123 1.63812 19 O 2 s Ryd( 4s) 0.00004 3.76514 20 O 2 px Val( 2p) 1.91511 -0.27553 21 O 2 px Ryd( 3p) 0.00291 1.09137 22 O 2 py Val( 2p) 1.33301 -0.24047 23 O 2 py Ryd( 3p) 0.00149 1.31212 24 O 2 pz Val( 2p) 1.68070 -0.28407 25 O 2 pz Ryd( 3p) 0.00163 1.09259 26 O 2 dxy Ryd( 3d) 0.00007 1.98553 27 O 2 dxz Ryd( 3d) 0.00202 1.90338 28 O 2 dyz Ryd( 3d) 0.00275 2.53859 29 O 2 dx2y2 Ryd( 3d) 0.00110 2.25499 30 O 2 dz2 Ryd( 3d) 0.00228 1.97710 31 C 3 s Cor( 1s) 2.00000 -10.22423 32 C 3 s Val( 2s) 1.09813 -0.20368 33 C 3 s Ryd( 3s) 0.00157 1.15231 34 C 3 s Ryd( 4s) 0.00004 4.20330 35 C 3 px Val( 2p) 1.21094 -0.08403 36 C 3 px Ryd( 3p) 0.00018 0.60399 37 C 3 py Val( 2p) 0.89814 -0.05404 38 C 3 py Ryd( 3p) 0.00216 0.63899 39 C 3 pz Val( 2p) 1.08656 -0.06695 40 C 3 pz Ryd( 3p) 0.00312 0.60073 41 C 3 dxy Ryd( 3d) 0.00083 1.81394 42 C 3 dxz Ryd( 3d) 0.00205 2.15748 43 C 3 dyz Ryd( 3d) 0.00213 2.23956 44 C 3 dx2y2 Ryd( 3d) 0.00176 2.18970 45 C 3 dz2 Ryd( 3d) 0.00039 1.85758 46 H 4 s Val( 1s) 0.77983 0.09810 47 H 4 s Ryd( 2s) 0.00058 0.62186 48 H 5 s Val( 1s) 0.81149 0.07139 49 H 5 s Ryd( 2s) 0.00215 0.65731 50 H 6 s Val( 1s) 0.81149 0.07139 51 H 6 s Ryd( 2s) 0.00215 0.65731 52 H 7 s Val( 1s) 0.77983 0.09810 53 H 7 s Ryd( 2s) 0.00058 0.62186 54 H 8 s Val( 1s) 0.81149 0.07139 55 H 8 s Ryd( 2s) 0.00215 0.65731 56 H 9 s Val( 1s) 0.81149 0.07139 57 H 9 s Ryd( 2s) 0.00215 0.65731 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.30801 2.00000 4.29377 0.01425 6.30801 O 2 -0.56857 2.00000 6.55304 0.01553 8.56857 C 3 -0.30801 2.00000 4.29377 0.01425 6.30801 H 4 0.21959 0.00000 0.77983 0.00058 0.78041 H 5 0.18635 0.00000 0.81149 0.00215 0.81365 H 6 0.18635 0.00000 0.81149 0.00215 0.81365 H 7 0.21959 0.00000 0.77983 0.00058 0.78041 H 8 0.18635 0.00000 0.81149 0.00215 0.81365 H 9 0.18635 0.00000 0.81149 0.00215 0.81365 ==================================================================== * Total * 0.00000 5.99999 19.94620 0.05380 26.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 19.94620 ( 99.7310% of 20) Natural Minimal Basis 25.94620 ( 99.7931% of 26) Natural Rydberg Basis 0.05380 ( 0.2069% of 26) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.62)2p( 4.93)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) H 4 1s( 0.78) H 5 1s( 0.81) H 6 1s( 0.81) H 7 1s( 0.78) H 8 1s( 0.81) H 9 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 25.84381 0.15619 3 8 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 19.84381 ( 99.219% of 20) ================== ============================= Total Lewis 25.84381 ( 99.399% of 26) ----------------------------------------------------- Valence non-Lewis 0.12899 ( 0.496% of 26) Rydberg non-Lewis 0.02720 ( 0.105% of 26) ================== ============================= Total non-Lewis 0.15619 ( 0.601% of 26) ------------------------------------------------------- (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. (1.96726) LP ( 1) O 2 s( 45.29%)p 1.21( 54.63%)d 0.00( 0.08%) 0.0000 0.6729 0.0111 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7391 -0.0064 0.0000 0.0000 0.0000 -0.0038 -0.0274 5. (1.91726) LP ( 2) O 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0319 0.0000 0.0000 0.0000 6. (1.99354) BD ( 1) C 1- O 2 ( 32.93%) 0.5738* C 1 s( 21.62%)p 3.61( 78.16%)d 0.01( 0.22%) 0.0000 0.4637 -0.0348 0.0004 0.0000 0.0000 -0.7482 -0.0234 0.4679 0.0475 0.0000 0.0000 -0.0360 -0.0299 -0.0035 ( 67.07%) 0.8190* O 2 s( 27.35%)p 2.65( 72.49%)d 0.01( 0.16%) 0.0000 0.5228 -0.0112 0.0020 0.0000 0.0000 0.7061 0.0209 -0.4752 0.0098 0.0000 0.0000 -0.0316 -0.0186 0.0162 7. (1.99168) BD ( 1) C 1- H 7 ( 61.12%) 0.7818* C 1 s( 25.95%)p 2.85( 73.95%)d 0.00( 0.10%) 0.0000 0.5094 -0.0040 0.0007 0.0000 0.0000 0.6598 -0.0149 0.5512 -0.0054 0.0000 0.0000 0.0282 -0.0140 0.0037 ( 38.88%) 0.6235* H 7 s(100.00%) 1.0000 0.0012 8. (1.99721) BD ( 1) C 1- H 8 ( 60.11%) 0.7753* C 1 s( 26.26%)p 2.80( 73.64%)d 0.00( 0.10%) 0.0000 0.5123 0.0110 -0.0003 0.7066 -0.0025 0.0118 0.0151 -0.4865 0.0043 0.0025 -0.0260 0.0001 0.0184 0.0008 ( 39.89%) 0.6316* H 8 s(100.00%) 1.0000 0.0060 9. (1.99721) BD ( 1) C 1- H 9 ( 60.11%) 0.7753* C 1 s( 26.26%)p 2.80( 73.64%)d 0.00( 0.10%) 0.0000 0.5123 0.0110 -0.0003 -0.7066 0.0025 0.0118 0.0151 -0.4865 0.0043 -0.0025 0.0260 0.0001 0.0184 0.0008 ( 39.89%) 0.6316* H 9 s(100.00%) 1.0000 0.0060 10. (1.99354) BD ( 1) O 2- C 3 ( 67.07%) 0.8190* O 2 s( 27.35%)p 2.65( 72.49%)d 0.01( 0.16%) 0.0000 0.5228 -0.0112 0.0020 0.0000 0.0000 -0.7061 -0.0209 -0.4752 0.0098 0.0000 0.0000 0.0316 -0.0186 0.0162 ( 32.93%) 0.5738* C 3 s( 21.62%)p 3.61( 78.16%)d 0.01( 0.22%) 0.0000 0.4637 -0.0348 0.0004 0.0000 0.0000 0.7482 0.0234 0.4679 0.0475 0.0000 0.0000 0.0360 -0.0299 -0.0035 11. (1.99168) BD ( 1) C 3- H 4 ( 61.12%) 0.7818* C 3 s( 25.95%)p 2.85( 73.95%)d 0.00( 0.10%) 0.0000 0.5094 -0.0040 0.0007 0.0000 0.0000 -0.6598 0.0149 0.5512 -0.0054 0.0000 0.0000 -0.0282 -0.0140 0.0037 ( 38.88%) 0.6235* H 4 s(100.00%) 1.0000 0.0012 12. (1.99721) BD ( 1) C 3- H 5 ( 60.11%) 0.7753* C 3 s( 26.26%)p 2.80( 73.64%)d 0.00( 0.10%) 0.0000 0.5123 0.0110 -0.0003 -0.7066 0.0025 -0.0118 -0.0151 -0.4865 0.0043 0.0025 0.0260 -0.0001 0.0184 0.0008 ( 39.89%) 0.6316* H 5 s(100.00%) 1.0000 0.0060 13. (1.99721) BD ( 1) C 3- H 6 ( 60.11%) 0.7753* C 3 s( 26.26%)p 2.80( 73.64%)d 0.00( 0.10%) 0.0000 0.5123 0.0110 -0.0003 0.7066 -0.0025 -0.0118 -0.0151 -0.4865 0.0043 -0.0025 -0.0260 -0.0001 0.0184 0.0008 ( 39.89%) 0.6316* H 6 s(100.00%) 1.0000 0.0060 ---------------- non-Lewis ---------------------------------------------------- 14. (0.00636) BD*( 1) C 1- O 2 ( 67.07%) 0.8190* C 1 s( 21.62%)p 3.61( 78.16%)d 0.01( 0.22%) 0.0000 0.4637 -0.0348 0.0004 0.0000 0.0000 -0.7482 -0.0234 0.4679 0.0475 0.0000 0.0000 -0.0360 -0.0299 -0.0035 ( 32.93%) -0.5738* O 2 s( 27.35%)p 2.65( 72.49%)d 0.01( 0.16%) 0.0000 0.5228 -0.0112 0.0020 0.0000 0.0000 0.7061 0.0209 -0.4752 0.0098 0.0000 0.0000 -0.0316 -0.0186 0.0162 15. (0.00898) BD*( 1) C 1- H 7 ( 38.88%) 0.6235* C 1 s( 25.95%)p 2.85( 73.95%)d 0.00( 0.10%) 0.0000 -0.5094 0.0040 -0.0007 0.0000 0.0000 -0.6598 0.0149 -0.5512 0.0054 0.0000 0.0000 -0.0282 0.0140 -0.0037 ( 61.12%) -0.7818* H 7 s(100.00%) -1.0000 -0.0012 16. (0.02458) BD*( 1) C 1- H 8 ( 39.89%) 0.6316* C 1 s( 26.26%)p 2.80( 73.64%)d 0.00( 0.10%) 0.0000 -0.5123 -0.0110 0.0003 -0.7066 0.0025 -0.0118 -0.0151 0.4865 -0.0043 -0.0025 0.0260 -0.0001 -0.0184 -0.0008 ( 60.11%) -0.7753* H 8 s(100.00%) -1.0000 -0.0060 17. (0.02458) BD*( 1) C 1- H 9 ( 39.89%) 0.6316* C 1 s( 26.26%)p 2.80( 73.64%)d 0.00( 0.10%) 0.0000 -0.5123 -0.0110 0.0003 0.7066 -0.0025 -0.0118 -0.0151 0.4865 -0.0043 0.0025 -0.0260 -0.0001 -0.0184 -0.0008 ( 60.11%) -0.7753* H 9 s(100.00%) -1.0000 -0.0060 18. (0.00636) BD*( 1) O 2- C 3 ( 32.93%) 0.5738* O 2 s( 27.35%)p 2.65( 72.49%)d 0.01( 0.16%) 0.0000 -0.5228 0.0112 -0.0020 0.0000 0.0000 0.7061 0.0209 0.4752 -0.0098 0.0000 0.0000 -0.0316 0.0186 -0.0162 ( 67.07%) -0.8190* C 3 s( 21.62%)p 3.61( 78.16%)d 0.01( 0.22%) 0.0000 -0.4637 0.0348 -0.0004 0.0000 0.0000 -0.7482 -0.0234 -0.4679 -0.0475 0.0000 0.0000 -0.0360 0.0299 0.0035 19. (0.00898) BD*( 1) C 3- H 4 ( 38.88%) 0.6235* C 3 s( 25.95%)p 2.85( 73.95%)d 0.00( 0.10%) 0.0000 -0.5094 0.0040 -0.0007 0.0000 0.0000 0.6598 -0.0149 -0.5512 0.0054 0.0000 0.0000 0.0282 0.0140 -0.0037 ( 61.12%) -0.7818* H 4 s(100.00%) -1.0000 -0.0012 20. (0.02458) BD*( 1) C 3- H 5 ( 39.89%) 0.6316* C 3 s( 26.26%)p 2.80( 73.64%)d 0.00( 0.10%) 0.0000 -0.5123 -0.0110 0.0003 0.7066 -0.0025 0.0118 0.0151 0.4865 -0.0043 -0.0025 -0.0260 0.0001 -0.0184 -0.0008 ( 60.11%) -0.7753* H 5 s(100.00%) -1.0000 -0.0060 21. (0.02458) BD*( 1) C 3- H 6 ( 39.89%) 0.6316* C 3 s( 26.26%)p 2.80( 73.64%)d 0.00( 0.10%) 0.0000 -0.5123 -0.0110 0.0003 -0.7066 0.0025 0.0118 0.0151 0.4865 -0.0043 0.0025 0.0260 0.0001 -0.0184 -0.0008 ( 60.11%) -0.7753* H 6 s(100.00%) -1.0000 -0.0060 22. (0.00244) RY ( 1) C 1 s( 21.56%)p 2.13( 45.93%)d 1.51( 32.51%) 0.0000 0.0046 0.4641 0.0142 0.0000 0.0000 -0.0063 0.6759 0.0479 0.0065 0.0000 0.0000 -0.3461 0.2943 0.3445 23. (0.00157) RY ( 2) C 1 s( 2.40%)p40.13( 96.16%)d 0.60( 1.45%) 0.0000 0.0235 0.0292 0.1502 0.0000 0.0000 -0.0440 -0.0220 0.0167 -0.9792 0.0000 0.0000 0.0901 0.0399 0.0690 24. (0.00149) RY ( 3) C 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 -0.0269 0.0175 0.0000 0.0000 0.0000 0.0000 0.7496 -0.6611 0.0000 0.0000 0.0000 25. (0.00018) RY ( 4) C 1 s( 15.06%)p 1.14( 17.14%)d 4.50( 67.80%) 0.0000 0.0056 0.3771 -0.0914 0.0000 0.0000 -0.0298 0.4122 0.0166 -0.0160 0.0000 0.0000 0.5062 -0.2371 -0.6046 26. (0.00017) RY ( 5) C 1 s( 0.00%)p 1.00( 96.21%)d 0.04( 3.79%) 0.0000 0.0000 0.0000 0.0000 -0.0009 0.9809 0.0000 0.0000 0.0000 0.0000 -0.1411 -0.1341 0.0000 0.0000 0.0000 27. (0.00003) RY ( 6) C 1 s( 20.28%)p 0.36( 7.22%)d 3.57( 72.50%) 28. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 3.82%)d25.16( 96.18%) 29. (0.00000) RY ( 8) C 1 s( 47.98%)p 0.62( 29.66%)d 0.47( 22.36%) 30. (0.00000) RY ( 9) C 1 s( 18.48%)p 0.10( 1.92%)d 4.31( 79.60%) 31. (0.00000) RY (10) C 1 s( 74.16%)p 0.03( 2.46%)d 0.32( 23.38%) 32. (0.00280) RY ( 1) O 2 s( 0.00%)p 1.00( 97.49%)d 0.03( 2.51%) 0.0000 0.0000 0.0000 0.0000 0.0047 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1585 0.0000 0.0000 0.0000 33. (0.00210) RY ( 2) O 2 s( 28.33%)p 2.14( 60.66%)d 0.39( 11.01%) 0.0000 0.0128 0.5255 0.0833 0.0000 0.0000 0.0000 0.0000 -0.0171 -0.7787 0.0000 0.0000 0.0000 0.2604 0.2057 34. (0.00040) RY ( 3) O 2 s( 0.00%)p 1.00( 68.39%)d 0.46( 31.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.8270 0.0000 0.0000 0.0000 0.0000 0.5622 0.0000 0.0000 35. (0.00016) RY ( 4) O 2 s( 68.10%)p 0.38( 26.03%)d 0.09( 5.87%) 0.0000 -0.0045 0.8158 0.1245 0.0000 0.0000 0.0000 0.0000 -0.0014 0.5102 0.0000 0.0000 0.0000 -0.2271 0.0843 36. (0.00007) RY ( 5) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY ( 6) O 2 s( 0.00%)p 1.00( 31.81%)d 2.14( 68.19%) 38. (0.00000) RY ( 7) O 2 s( 78.84%)p 0.00( 0.33%)d 0.26( 20.84%) 39. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 2.62%)d37.23( 97.38%) 40. (0.00000) RY ( 9) O 2 s( 11.14%)p 0.38( 4.22%)d 7.60( 84.64%) 41. (0.00000) RY (10) O 2 s( 13.61%)p 0.66( 8.95%)d 5.69( 77.44%) 42. (0.00244) RY ( 1) C 3 s( 21.56%)p 2.13( 45.93%)d 1.51( 32.51%) 0.0000 0.0046 0.4641 0.0142 0.0000 0.0000 0.0063 -0.6759 0.0479 0.0065 0.0000 0.0000 0.3461 0.2943 0.3445 43. (0.00157) RY ( 2) C 3 s( 2.40%)p40.13( 96.16%)d 0.60( 1.45%) 0.0000 0.0235 0.0292 0.1502 0.0000 0.0000 0.0440 0.0220 0.0167 -0.9792 0.0000 0.0000 -0.0901 0.0399 0.0690 44. (0.00149) RY ( 3) C 3 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0269 -0.0175 0.0000 0.0000 0.0000 0.0000 0.7496 0.6611 0.0000 0.0000 0.0000 45. (0.00018) RY ( 4) C 3 s( 15.06%)p 1.14( 17.14%)d 4.50( 67.80%) 0.0000 0.0056 0.3771 -0.0914 0.0000 0.0000 0.0298 -0.4122 0.0166 -0.0160 0.0000 0.0000 -0.5062 -0.2371 -0.6046 46. (0.00017) RY ( 5) C 3 s( 0.00%)p 1.00( 96.21%)d 0.04( 3.79%) 0.0000 0.0000 0.0000 0.0000 -0.0009 0.9809 0.0000 0.0000 0.0000 0.0000 0.1411 -0.1341 0.0000 0.0000 0.0000 47. (0.00003) RY ( 6) C 3 s( 20.28%)p 0.36( 7.22%)d 3.57( 72.50%) 48. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 3.82%)d25.16( 96.18%) 49. (0.00000) RY ( 8) C 3 s( 47.98%)p 0.62( 29.66%)d 0.47( 22.36%) 50. (0.00000) RY ( 9) C 3 s( 18.48%)p 0.10( 1.92%)d 4.31( 79.60%) 51. (0.00000) RY (10) C 3 s( 74.16%)p 0.03( 2.46%)d 0.32( 23.38%) 52. (0.00058) RY ( 1) H 4 s(100.00%) -0.0012 1.0000 53. (0.00218) RY ( 1) H 5 s(100.00%) -0.0060 1.0000 54. (0.00218) RY ( 1) H 6 s(100.00%) -0.0060 1.0000 55. (0.00058) RY ( 1) H 7 s(100.00%) -0.0012 1.0000 56. (0.00218) RY ( 1) H 8 s(100.00%) -0.0060 1.0000 57. (0.00218) RY ( 1) H 9 s(100.00%) -0.0060 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 =============================================================================== 4. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 5. LP ( 2) O 2 -- -- 90.4 180.0 -- -- -- -- 8. BD ( 1) C 1- H 8 125.8 3.9 124.8 2.2 1.7 -- -- -- 9. BD ( 1) C 1- H 9 125.8 176.1 124.8 177.8 1.7 -- -- -- 12. BD ( 1) C 3- H 5 125.8 183.9 124.8 182.2 1.7 -- -- -- 13. BD ( 1) C 3- H 6 125.8 356.1 124.8 357.8 1.7 -- -- -- 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 4. LP ( 1) O 2 15. BD*( 1) C 1- H 7 1.73 0.95 0.036 4. LP ( 1) O 2 16. BD*( 1) C 1- H 8 1.18 0.91 0.029 4. LP ( 1) O 2 17. BD*( 1) C 1- H 9 1.18 0.91 0.029 4. LP ( 1) O 2 19. BD*( 1) C 3- H 4 1.73 0.95 0.036 4. LP ( 1) O 2 20. BD*( 1) C 3- H 5 1.18 0.91 0.029 4. LP ( 1) O 2 21. BD*( 1) C 3- H 6 1.18 0.91 0.029 4. LP ( 1) O 2 22. RY ( 1) C 1 1.50 1.74 0.046 4. LP ( 1) O 2 42. RY ( 1) C 3 1.50 1.74 0.046 5. LP ( 2) O 2 16. BD*( 1) C 1- H 8 6.56 0.71 0.061 5. LP ( 2) O 2 17. BD*( 1) C 1- H 9 6.56 0.71 0.061 5. LP ( 2) O 2 20. BD*( 1) C 3- H 5 6.56 0.71 0.061 5. LP ( 2) O 2 21. BD*( 1) C 3- H 6 6.56 0.71 0.061 5. LP ( 2) O 2 24. RY ( 3) C 1 1.51 2.32 0.053 5. LP ( 2) O 2 44. RY ( 3) C 3 1.51 2.32 0.053 6. BD ( 1) C 1- O 2 19. BD*( 1) C 3- H 4 1.39 1.17 0.036 6. BD ( 1) C 1- O 2 43. RY ( 2) C 3 0.99 1.42 0.034 7. BD ( 1) C 1- H 7 18. BD*( 1) O 2- C 3 2.73 0.81 0.042 7. BD ( 1) C 1- H 7 33. RY ( 2) O 2 0.73 1.58 0.030 8. BD ( 1) C 1- H 8 32. RY ( 1) O 2 0.64 1.57 0.028 9. BD ( 1) C 1- H 9 32. RY ( 1) O 2 0.64 1.57 0.028 10. BD ( 1) O 2- C 3 15. BD*( 1) C 1- H 7 1.39 1.17 0.036 10. BD ( 1) O 2- C 3 23. RY ( 2) C 1 0.99 1.42 0.034 11. BD ( 1) C 3- H 4 14. BD*( 1) C 1- O 2 2.73 0.81 0.042 11. BD ( 1) C 3- H 4 33. RY ( 2) O 2 0.73 1.58 0.030 12. BD ( 1) C 3- H 5 32. RY ( 1) O 2 0.64 1.57 0.028 13. BD ( 1) C 3- H 6 32. RY ( 1) O 2 0.64 1.57 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H6O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.22423 2. CR ( 1) O 2 2.00000 -19.14475 3. CR ( 1) C 3 2.00000 -10.22423 4. LP ( 1) O 2 1.96726 -0.47858 15(v),19(v),22(v),42(v) 16(v),17(v),20(v),21(v) 5. LP ( 2) O 2 1.91726 -0.27679 16(v),17(v),20(v),21(v) 24(v),44(v) 6. BD ( 1) C 1- O 2 1.99354 -0.70522 19(v),43(v) 7. BD ( 1) C 1- H 7 1.99168 -0.48296 18(v),33(v) 8. BD ( 1) C 1- H 8 1.99721 -0.48362 32(v) 9. BD ( 1) C 1- H 9 1.99721 -0.48362 32(v) 10. BD ( 1) O 2- C 3 1.99354 -0.70522 15(v),23(v) 11. BD ( 1) C 3- H 4 1.99168 -0.48296 14(v),33(v) 12. BD ( 1) C 3- H 5 1.99721 -0.48362 32(v) 13. BD ( 1) C 3- H 6 1.99721 -0.48362 32(v) ------ non-Lewis ---------------------------------- 14. BD*( 1) C 1- O 2 0.00636 0.32406 15. BD*( 1) C 1- H 7 0.00898 0.46668 16. BD*( 1) C 1- H 8 0.02458 0.43600 17. BD*( 1) C 1- H 9 0.02458 0.43600 18. BD*( 1) O 2- C 3 0.00636 0.32406 19. BD*( 1) C 3- H 4 0.00898 0.46668 20. BD*( 1) C 3- H 5 0.02458 0.43600 21. BD*( 1) C 3- H 6 0.02458 0.43600 22. RY ( 1) C 1 0.00244 1.26119 23. RY ( 2) C 1 0.00157 0.71171 24. RY ( 3) C 1 0.00149 2.03836 25. RY ( 4) C 1 0.00018 1.65336 26. RY ( 5) C 1 0.00017 0.61044 27. RY ( 6) C 1 0.00003 1.97003 28. RY ( 7) C 1 0.00000 1.92080 29. RY ( 8) C 1 0.00000 1.28797 30. RY ( 9) C 1 0.00000 2.35571 31. RY (10) C 1 0.00000 3.61559 32. RY ( 1) O 2 0.00280 1.08302 33. RY ( 2) O 2 0.00210 1.09411 34. RY ( 3) O 2 0.00040 1.93871 35. RY ( 4) O 2 0.00016 2.01540 36. RY ( 5) O 2 0.00007 1.98553 37. RY ( 6) O 2 0.00000 1.90626 38. RY ( 7) O 2 0.00000 3.22653 39. RY ( 8) O 2 0.00000 1.91300 40. RY ( 9) O 2 0.00000 2.17711 41. RY (10) O 2 0.00000 2.21428 42. RY ( 1) C 3 0.00244 1.26119 43. RY ( 2) C 3 0.00157 0.71171 44. RY ( 3) C 3 0.00149 2.03836 45. RY ( 4) C 3 0.00018 1.65336 46. RY ( 5) C 3 0.00017 0.61044 47. RY ( 6) C 3 0.00003 1.97003 48. RY ( 7) C 3 0.00000 1.92080 49. RY ( 8) C 3 0.00000 1.28797 50. RY ( 9) C 3 0.00000 2.35571 51. RY (10) C 3 0.00000 3.61559 52. RY ( 1) H 4 0.00058 0.62119 53. RY ( 1) H 5 0.00218 0.65395 54. RY ( 1) H 6 0.00218 0.65395 55. RY ( 1) H 7 0.00058 0.62119 56. RY ( 1) H 8 0.00218 0.65395 57. RY ( 1) H 9 0.00218 0.65395 ------------------------------- Total Lewis 25.84381 ( 99.3993%) Valence non-Lewis 0.12899 ( 0.4961%) Rydberg non-Lewis 0.02720 ( 0.1046%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1243063 words of 99978075 available 3 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 3 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.15619, f(w)=0.90291 converged after 9 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.15619 0.01382 0.90291 0.93274 0.93274 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 1 1 2. O 1 2 1 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 4. H 0 0 1 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 93.08 2 (2) 1.29 C 1- O 2, ( C 1- H 8), ( O 2), H 8 3 (2) 1.29 C 1- O 2, ( C 1- H 9), ( O 2), H 9 4 (2) 1.29 O 2- C 3, ( C 3- H 5), ( O 2), H 5 5 (2) 1.29 O 2- C 3, ( C 3- H 6), ( O 2), H 6 6 0.37 C 1- O 2, ( C 1- H 7), ( O 2- C 3), C 3 7 0.37 ( C 1- O 2), O 2- C 3, ( C 3- H 4), C 1 8 0.26 ( C 1- O 2), O 2- C 3, ( C 3- H 4), H 4 9 0.26 C 1- O 2, ( C 1- H 7), ( O 2- C 3), H 7 10 0.25 C 1- O 2, ( C 1- H 7), ( O 2), H 7 11 0.25 O 2- C 3, ( C 3- H 4), ( O 2), H 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0037 1.0284 0.0000 0.0000 0.0000 0.0000 0.9912 0.9871 0.9871 c --- 0.6546 0.0000 0.0000 0.0000 0.0000 0.7707 0.7875 0.7875 i --- 0.3738 0.0000 0.0000 0.0000 0.0000 0.2205 0.1996 0.1996 2. O t 1.0284 1.9433 1.0284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6546 --- 0.6546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3738 --- 0.3738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0284 0.0037 0.9912 0.9871 0.9871 0.0000 0.0000 0.0000 c 0.0000 0.6546 --- 0.7707 0.7875 0.7875 0.0000 0.0000 0.0000 i 0.0000 0.3738 --- 0.2205 0.1996 0.1996 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9912 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7707 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2205 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9871 0.0000 0.0129 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7875 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1996 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9871 0.0000 0.0000 0.0129 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7875 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1996 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.0000 0.0000 c 0.7707 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2205 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.0000 c 0.7875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.1996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 c 0.7875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1996 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 3.9937 3.0003 0.9934 2. O 2.0567 1.3092 0.7475 3. C 3.9937 3.0003 0.9934 4. H 0.9912 0.7707 0.2205 5. H 0.9871 0.7875 0.1996 6. H 0.9871 0.7875 0.1996 7. H 0.9912 0.7707 0.2205 8. H 0.9871 0.7875 0.1996 9. H 0.9871 0.7875 0.1996 $NRTSTR STR ! Wgt = 93.08% LONE 2 2 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END $END Maximum scratch memory used by NBO was 1389911 words Maximum scratch memory used by G09NBO was 24965 words Read Unf file /scratch/webmo-13362/112062/Gau-26994.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H6O dimethyl ether NAtoms= 9 NBasis= 57 NBsUse= 57 ICharg= 0 Multip= 1 NE= 26 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= 9 LenBuf= 4000 N= 9 0 0 0 0 Recovered energy= -155.025044226 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C2H6O1\BESSELMAN\24-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C2H6O dimethyl ether\\0,1\C\O,1,1.409787476\C,2,1.409787476,1,112.314 644\H,3,1.093367989,2,107.2621501,1,180.,0\H,3,1.102893169,2,111.81505 77,1,-60.69942083,0\H,3,1.102893169,2,111.8150577,1,60.69942083,0\H,1, 1.093367989,2,107.2621501,3,180.,0\H,1,1.102893169,2,111.8150577,3,-60 .69942083,0\H,1,1.102893169,2,111.8150577,3,60.69942083,0\\Version=EM6 4L-G09RevD.01\State=1-A1\HF=-155.0250442\RMSD=7.657e-09\Dipole=0.41624 53,0.,-0.2791012\Quadrupole=-0.270125,-0.549908,0.8200329,0.,1.3280728 ,0.\PG=C02V [C2(O1),SGV(C2H2),X(H4)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 0 minutes 17.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:04:15 2017.