Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200952/Gau-22746.inp" -scrdir="/scratch/webmo-13362/200952/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22747. 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 23-Jan-2018 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; -------------- tbutyl alcohol -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 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 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 O 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.53029 B2 1.53618 B3 1.09823 B4 1.09498 B5 1.09633 B6 1.53618 B7 1.09823 B8 1.09633 B9 1.09498 B10 1.43903 B11 0.9708 B12 1.09493 B13 1.09538 B14 1.09493 A1 110.92757 A2 110.76786 A3 110.20927 A4 111.58821 A5 110.92757 A6 110.76786 A7 111.58821 A8 110.20927 A9 104.75719 A10 107.23564 A11 110.22402 A12 110.98259 A13 110.22402 D1 -177.98659 D2 -58.41247 D3 62.2306 D4 123.81492 D5 177.98659 D6 -62.2306 D7 58.41247 D8 -118.09254 D9 180. D10 177.73244 D11 -61.90746 D12 58.45264 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.530288 3 6 0 1.434842 0.000000 2.078992 4 1 0 1.432008 -0.036077 3.176622 5 1 0 1.980402 -0.875324 1.711368 6 1 0 1.981260 0.902018 1.779441 7 6 0 -0.798507 1.192124 2.078992 8 1 0 -0.826904 1.169691 3.176622 9 1 0 -0.353163 2.148093 1.779441 10 1 0 -1.829372 1.158268 1.711368 11 8 0 -0.655281 -1.227617 1.896842 12 1 0 -0.675049 -1.264652 2.866732 13 1 0 -1.026618 -0.040651 -0.378507 14 1 0 0.481608 0.902254 -0.392239 15 1 0 0.537551 -0.875578 -0.378507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530288 0.000000 3 C 2.526061 1.536180 0.000000 4 H 3.484663 2.182284 1.098226 0.000000 5 H 2.759885 2.172781 1.094977 1.775399 0.000000 6 H 2.811661 2.191143 1.096330 1.770259 1.778645 7 C 2.526061 1.536180 2.531602 2.772808 3.483077 8 H 3.484663 2.182284 2.772808 2.560578 3.769619 9 H 2.811661 2.191143 2.810872 3.147944 3.819845 10 H 2.759885 2.172781 3.483077 3.769619 4.318550 11 O 2.352540 1.439026 2.430810 2.722935 2.665584 12 H 3.205182 1.959877 2.582929 2.458682 2.921963 13 H 1.094927 2.167740 3.478469 4.322477 3.755853 14 H 1.095381 2.177641 2.798160 3.810576 3.135495 15 H 1.094927 2.167740 2.758817 3.760819 2.539567 6 7 8 9 10 6 H 0.000000 7 C 2.810872 0.000000 8 H 3.147944 1.098226 0.000000 9 H 2.646174 1.096330 1.770259 0.000000 10 H 3.819845 1.094977 1.775399 1.778645 0.000000 11 O 3.391235 2.430810 2.722935 3.391235 2.665584 12 H 3.596198 2.582929 2.458682 3.596198 2.921963 13 H 3.820039 2.758817 3.760819 3.146567 2.539567 14 H 2.639157 2.798160 3.810576 2.639157 3.135495 15 H 3.146567 3.478469 4.322477 3.820039 3.755853 11 12 13 14 15 11 O 0.000000 12 H 0.970799 0.000000 13 H 2.593066 3.486167 0.000000 14 H 3.326974 4.080959 1.778765 0.000000 15 H 2.593066 3.486167 1.773056 1.778765 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525157 0.148472 0.000000 2 6 0 -0.000775 0.014153 0.000000 3 6 0 0.486506 -0.707064 1.265801 4 1 0 1.582810 -0.770373 1.280289 5 1 0 0.165530 -0.161487 2.159275 6 1 0 0.095680 -1.729763 1.323087 7 6 0 0.486506 -0.707064 -1.265801 8 1 0 1.582810 -0.770373 -1.280289 9 1 0 0.095680 -1.729763 -1.323087 10 1 0 0.165530 -0.161487 -2.159275 11 8 0 0.486506 1.368167 0.000000 12 1 0 1.456338 1.324855 0.000000 13 1 0 -1.856623 0.698984 -0.886528 14 1 0 -2.005652 -0.835898 0.000000 15 1 0 -1.856623 0.698984 0.886528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6847639 4.6610545 4.4689844 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 0.3047524880D+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 **** 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 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 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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 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 60 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7772492675 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 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= 95 RedAO= T EigKep= 4.18D-03 NBF= 60 35 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 60 35 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=15689403. 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) = -233.670971206 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0095 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13290 -10.23852 -10.17342 -10.17342 -10.16827 Alpha occ. eigenvalues -- -1.00755 -0.78177 -0.68764 -0.68649 -0.56263 Alpha occ. eigenvalues -- -0.48300 -0.44609 -0.44341 -0.40776 -0.39429 Alpha occ. eigenvalues -- -0.37620 -0.36426 -0.34854 -0.34338 -0.31226 Alpha occ. eigenvalues -- -0.25931 Alpha virt. eigenvalues -- 0.06603 0.11354 0.12948 0.15292 0.15996 Alpha virt. eigenvalues -- 0.16105 0.16731 0.19491 0.20056 0.21755 Alpha virt. eigenvalues -- 0.22471 0.24386 0.25810 0.25883 0.50510 Alpha virt. eigenvalues -- 0.50630 0.55511 0.57008 0.57590 0.61332 Alpha virt. eigenvalues -- 0.65390 0.68914 0.70248 0.73745 0.74038 Alpha virt. eigenvalues -- 0.84074 0.85885 0.88153 0.89264 0.90001 Alpha virt. eigenvalues -- 0.90292 0.91030 0.93490 0.93853 0.96239 Alpha virt. eigenvalues -- 0.97816 0.98545 1.03773 1.06076 1.18213 Alpha virt. eigenvalues -- 1.36961 1.39041 1.42025 1.44257 1.58063 Alpha virt. eigenvalues -- 1.72652 1.74585 1.75519 1.76872 1.83671 Alpha virt. eigenvalues -- 1.86540 1.89330 1.92294 2.08721 2.10060 Alpha virt. eigenvalues -- 2.14797 2.21697 2.21961 2.22376 2.25255 Alpha virt. eigenvalues -- 2.26548 2.29137 2.35537 2.43188 2.59766 Alpha virt. eigenvalues -- 2.62969 2.71535 2.72564 2.90843 3.76996 Alpha virt. eigenvalues -- 4.18031 4.30081 4.31450 4.62642 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13290 -10.23852 -10.17342 -10.17342 -10.16827 1 1 C 1S 0.00001 0.00143 0.00000 -0.00121 0.99292 2 2S 0.00014 -0.00030 0.00000 -0.00047 0.05019 3 2PX 0.00008 0.00007 0.00000 -0.00010 0.00010 4 2PY 0.00007 -0.00004 0.00000 0.00009 -0.00007 5 2PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 6 3S 0.00033 0.00629 0.00000 0.00147 -0.01682 7 3PX -0.00012 0.00293 0.00000 0.00044 -0.00092 8 3PY -0.00038 0.00011 0.00000 -0.00054 0.00014 9 3PZ 0.00000 0.00000 0.00084 0.00000 0.00000 10 4XX -0.00004 -0.00034 0.00000 -0.00006 -0.00922 11 4YY -0.00003 -0.00011 0.00000 -0.00014 -0.00909 12 4ZZ 0.00002 -0.00010 0.00000 -0.00010 -0.00910 13 4XY -0.00005 0.00003 0.00000 -0.00004 0.00002 14 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 16 2 C 1S 0.00000 0.99341 0.00000 -0.00240 -0.00164 17 2S 0.00011 0.05000 0.00000 -0.00020 -0.00010 18 2PX 0.00004 0.00017 0.00000 -0.00005 0.00004 19 2PY 0.00033 0.00045 0.00000 -0.00001 -0.00004 20 2PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 21 3S -0.00123 -0.02580 0.00000 0.00407 0.00282 22 3PX 0.00022 0.00027 0.00000 0.00099 -0.00168 23 3PY -0.00107 -0.00018 0.00000 -0.00092 0.00024 24 3PZ 0.00000 0.00000 0.00215 0.00000 0.00000 25 4XX 0.00006 -0.00828 0.00000 -0.00021 -0.00034 26 4YY 0.00029 -0.00823 0.00000 -0.00023 -0.00016 27 4ZZ 0.00005 -0.00831 0.00000 -0.00039 -0.00010 28 4XY 0.00008 0.00004 0.00000 0.00004 0.00004 29 4XZ 0.00000 0.00000 -0.00010 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00013 0.00000 0.00000 31 3 C 1S 0.00002 0.00148 0.70214 0.70205 0.00073 32 2S 0.00014 -0.00032 0.03566 0.03526 -0.00026 33 2PX 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8 H 0.005821 -0.026606 -0.006675 0.004493 -0.000089 0.000134 9 H -0.002131 -0.022155 0.000653 0.000134 -0.000137 0.000248 10 H -0.006548 -0.025837 0.006156 -0.000089 -0.000195 -0.000137 11 O -0.063029 0.248014 -0.053120 -0.001852 0.001777 0.003741 12 H 0.009047 -0.022528 -0.005465 0.005062 -0.000567 -0.000123 13 H 0.363939 -0.024287 0.005983 -0.000205 -0.000074 -0.000138 14 H 0.360529 -0.028312 -0.001769 -0.000054 0.000136 0.001514 15 H 0.363939 -0.024287 -0.006812 -0.000069 0.004538 0.000293 7 8 9 10 11 12 1 C -0.067195 0.005821 -0.002131 -0.006548 -0.063029 0.009047 2 C 0.377355 -0.026606 -0.022155 -0.025837 0.248014 -0.022528 3 C -0.076844 -0.006675 0.000653 0.006156 -0.053120 -0.005465 4 H -0.006675 0.004493 0.000134 -0.000089 -0.001852 0.005062 5 H 0.006156 -0.000089 -0.000137 -0.000195 0.001777 -0.000567 6 H 0.000653 0.000134 0.000248 -0.000137 0.003741 -0.000123 7 C 5.209133 0.358835 0.344699 0.364501 -0.053120 -0.005465 8 H 0.358835 0.593357 -0.029102 -0.030701 -0.001852 0.005062 9 H 0.344699 -0.029102 0.589022 -0.026677 0.003741 -0.000123 10 H 0.364501 -0.030701 -0.026677 0.559738 0.001777 -0.000567 11 O -0.053120 -0.001852 0.003741 0.001777 8.315507 0.224986 12 H -0.005465 0.005062 -0.000123 -0.000567 0.224986 0.410810 13 H -0.006812 -0.000069 0.000293 0.004538 0.000990 -0.000190 14 H -0.001769 -0.000054 0.001514 0.000136 0.003436 -0.000330 15 H 0.005983 -0.000205 -0.000138 -0.000074 0.000990 -0.000190 13 14 15 1 C 0.363939 0.360529 0.363939 2 C -0.024287 -0.028312 -0.024287 3 C 0.005983 -0.001769 -0.006812 4 H -0.000205 -0.000054 -0.000069 5 H -0.000074 0.000136 0.004538 6 H -0.000138 0.001514 0.000293 7 C -0.006812 -0.001769 0.005983 8 H -0.000069 -0.000054 -0.000205 9 H 0.000293 0.001514 -0.000138 10 H 0.004538 0.000136 -0.000074 11 O 0.000990 0.003436 0.000990 12 H -0.000190 -0.000330 -0.000190 13 H 0.560968 -0.028494 -0.028361 14 H -0.028494 0.585634 -0.028494 15 H -0.028361 -0.028494 0.560968 Mulliken charges: 1 1 C -0.436929 2 C 0.303427 3 C -0.449437 4 H 0.127649 5 H 0.153978 6 H 0.140159 7 C -0.449437 8 H 0.127649 9 H 0.140159 10 H 0.153978 11 O -0.631987 12 H 0.380582 13 H 0.151918 14 H 0.136374 15 H 0.151918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003280 2 C 0.303427 3 C -0.027651 7 C -0.027651 11 O -0.251405 Electronic spatial extent (au): = 450.0103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8405 Y= -1.2570 Z= 0.0000 Tot= 1.5120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9450 YY= -35.5308 ZZ= -33.1752 XY= 1.3940 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9387 YY= -2.6471 ZZ= -0.2916 XY= 1.3940 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3075 YYY= 0.5645 ZZZ= 0.0000 XYY= 1.4891 XXY= 6.4513 XXZ= 0.0000 XZZ= -0.5601 YZZ= 3.2362 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.5725 YYYY= -176.3749 ZZZZ= -212.3661 XXXY= 15.5334 XXXZ= 0.0000 YYYX= 13.9071 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.0375 XXZZ= -70.6888 YYZZ= -65.9565 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1402 N-N= 1.987772492675D+02 E-N=-9.409806676677D+02 KE= 2.314636645376D+02 Symmetry A' KE= 1.836321624955D+02 Symmetry A" KE= 4.783150204214D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132899 29.028836 2 O -10.238518 15.894377 3 O -10.173424 15.882328 4 O -10.173416 15.880941 5 O -10.168272 15.881657 6 O -1.007552 2.448915 7 O -0.781769 1.524319 8 O -0.687641 1.331776 9 O -0.686489 1.329537 10 O -0.562633 1.610885 11 O -0.483002 1.378740 12 O -0.446088 1.128153 13 O -0.443406 1.067268 14 O -0.407756 1.177028 15 O -0.394289 1.030633 16 O -0.376198 1.203258 17 O -0.364260 1.070635 18 O -0.348544 1.552609 19 O -0.343375 1.315801 20 O -0.312264 1.776827 21 O -0.259314 2.217309 22 V 0.066031 1.007211 23 V 0.113536 1.165230 24 V 0.129476 1.038244 25 V 0.152920 0.992600 26 V 0.159959 1.056450 27 V 0.161052 1.061712 28 V 0.167314 1.096729 29 V 0.194906 0.992615 30 V 0.200564 1.005294 31 V 0.217550 1.597268 32 V 0.224709 1.042202 33 V 0.243863 1.900615 34 V 0.258099 1.405470 35 V 0.258829 1.712190 36 V 0.505101 1.781375 37 V 0.506300 1.785533 38 V 0.555110 2.051611 39 V 0.570084 1.870120 40 V 0.575897 2.040557 41 V 0.613321 2.471616 42 V 0.653902 2.493536 43 V 0.689138 2.024302 44 V 0.702479 1.941372 45 V 0.737447 2.427861 46 V 0.740384 2.553865 47 V 0.840739 3.005712 48 V 0.858854 2.423169 49 V 0.881528 2.531484 50 V 0.892637 2.101496 51 V 0.900007 2.562107 52 V 0.902923 2.507888 53 V 0.910304 2.668816 54 V 0.934899 2.612173 55 V 0.938533 2.614035 56 V 0.962393 2.218733 57 V 0.978162 2.704761 58 V 0.985453 2.690788 59 V 1.037734 2.854029 60 V 1.060755 3.312221 61 V 1.182131 2.944373 62 V 1.369614 2.449497 63 V 1.390412 2.597705 64 V 1.420245 2.492894 65 V 1.442575 2.664532 66 V 1.580625 2.734431 67 V 1.726516 2.902020 68 V 1.745849 2.887872 69 V 1.755186 2.846258 70 V 1.768721 2.961741 71 V 1.836708 3.120790 72 V 1.865397 3.368033 73 V 1.893304 3.220375 74 V 1.922938 3.495376 75 V 2.087215 3.334274 76 V 2.100602 3.351995 77 V 2.147966 3.462889 78 V 2.216966 3.551094 79 V 2.219609 3.530395 80 V 2.223761 3.528898 81 V 2.252552 3.598011 82 V 2.265477 3.622815 83 V 2.291369 3.599012 84 V 2.355374 4.073004 85 V 2.431883 3.778540 86 V 2.597663 3.956221 87 V 2.629686 3.967508 88 V 2.715349 4.313756 89 V 2.725642 4.267399 90 V 2.908431 4.558891 91 V 3.769964 10.352976 92 V 4.180306 10.239326 93 V 4.300806 10.292394 94 V 4.314496 10.319913 95 V 4.626417 10.637751 Total kinetic energy from orbitals= 2.314636645376D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: tbutyl alcohol Storage needed: 27860 in NPA, 36625 in NBO ( 33553157 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99932 -10.03308 2 C 1 S Val( 2S) 1.09986 -0.24746 3 C 1 S Ryd( 3S) 0.00070 1.30288 4 C 1 S Ryd( 4S) 0.00002 4.23558 5 C 1 px Val( 2p) 1.08423 -0.06866 6 C 1 px Ryd( 3p) 0.00142 0.56309 7 C 1 py Val( 2p) 1.23981 -0.07244 8 C 1 py Ryd( 3p) 0.00240 0.71344 9 C 1 pz Val( 2p) 1.25343 -0.07534 10 C 1 pz Ryd( 3p) 0.00221 0.71929 11 C 1 dxy Ryd( 3d) 0.00061 2.02357 12 C 1 dxz Ryd( 3d) 0.00053 1.98316 13 C 1 dyz Ryd( 3d) 0.00078 2.11796 14 C 1 dx2y2 Ryd( 3d) 0.00067 2.17947 15 C 1 dz2 Ryd( 3d) 0.00073 2.12033 16 C 2 S Cor( 1S) 1.99906 -10.11017 17 C 2 S Val( 2S) 0.89218 -0.19932 18 C 2 S Ryd( 3S) 0.00103 1.41632 19 C 2 S Ryd( 4S) 0.00005 4.43054 20 C 2 px Val( 2p) 1.00542 -0.07884 21 C 2 px Ryd( 3p) 0.00247 0.77092 22 C 2 py Val( 2p) 0.76550 -0.05022 23 C 2 py Ryd( 3p) 0.00714 0.79813 24 C 2 pz Val( 2p) 1.03276 -0.07407 25 C 2 pz Ryd( 3p) 0.00337 0.79688 26 C 2 dxy Ryd( 3d) 0.00134 2.11473 27 C 2 dxz Ryd( 3d) 0.00075 2.06795 28 C 2 dyz Ryd( 3d) 0.00180 2.20243 29 C 2 dx2y2 Ryd( 3d) 0.00179 2.29420 30 C 2 dz2 Ryd( 3d) 0.00114 2.24789 31 C 3 S Cor( 1S) 1.99934 -10.03866 32 C 3 S Val( 2S) 1.10430 -0.25467 33 C 3 S Ryd( 3S) 0.00057 1.30173 34 C 3 S Ryd( 4S) 0.00002 4.20965 35 C 3 px Val( 2p) 1.22241 -0.08039 36 C 3 px Ryd( 3p) 0.00213 0.70057 37 C 3 py Val( 2p) 1.21240 -0.07822 38 C 3 py Ryd( 3p) 0.00167 0.65585 39 C 3 pz Val( 2p) 1.14970 -0.07748 40 C 3 pz Ryd( 3p) 0.00166 0.61142 41 C 3 dxy Ryd( 3d) 0.00037 1.99470 42 C 3 dxz Ryd( 3d) 0.00033 1.96033 43 C 3 dyz Ryd( 3d) 0.00064 2.12615 44 C 3 dx2y2 Ryd( 3d) 0.00104 2.15955 45 C 3 dz2 Ryd( 3d) 0.00096 2.14065 46 H 4 S Val( 1S) 0.77643 0.07603 47 H 4 S Ryd( 2S) 0.00123 0.66294 48 H 5 S Val( 1S) 0.75962 0.09536 49 H 5 S Ryd( 2S) 0.00140 0.66383 50 H 6 S Val( 1S) 0.76677 0.08372 51 H 6 S Ryd( 2S) 0.00104 0.66073 52 C 7 S Cor( 1S) 1.99934 -10.03866 53 C 7 S Val( 2S) 1.10430 -0.25467 54 C 7 S Ryd( 3S) 0.00057 1.30173 55 C 7 S Ryd( 4S) 0.00002 4.20965 56 C 7 px Val( 2p) 1.22241 -0.08039 57 C 7 px Ryd( 3p) 0.00213 0.70057 58 C 7 py Val( 2p) 1.21240 -0.07822 59 C 7 py Ryd( 3p) 0.00167 0.65585 60 C 7 pz Val( 2p) 1.14970 -0.07748 61 C 7 pz Ryd( 3p) 0.00166 0.61142 62 C 7 dxy Ryd( 3d) 0.00037 1.99470 63 C 7 dxz Ryd( 3d) 0.00033 1.96033 64 C 7 dyz Ryd( 3d) 0.00064 2.12615 65 C 7 dx2y2 Ryd( 3d) 0.00104 2.15955 66 C 7 dz2 Ryd( 3d) 0.00096 2.14065 67 H 8 S Val( 1S) 0.77643 0.07603 68 H 8 S Ryd( 2S) 0.00123 0.66294 69 H 9 S Val( 1S) 0.76677 0.08372 70 H 9 S Ryd( 2S) 0.00104 0.66073 71 H 10 S Val( 1S) 0.75962 0.09536 72 H 10 S Ryd( 2S) 0.00140 0.66383 73 O 11 S Cor( 1S) 1.99980 -18.93114 74 O 11 S Val( 2S) 1.68427 -0.86780 75 O 11 S Ryd( 3S) 0.00142 1.49141 76 O 11 S Ryd( 4S) 0.00001 3.64665 77 O 11 px Val( 2p) 1.51449 -0.25884 78 O 11 px Ryd( 3p) 0.00175 1.24623 79 O 11 py Val( 2p) 1.59182 -0.27756 80 O 11 py Ryd( 3p) 0.00150 1.06520 81 O 11 pz Val( 2p) 1.95667 -0.27408 82 O 11 pz Ryd( 3p) 0.00199 1.04581 83 O 11 dxy Ryd( 3d) 0.00136 2.14826 84 O 11 dxz Ryd( 3d) 0.00072 1.84296 85 O 11 dyz Ryd( 3d) 0.00120 2.02990 86 O 11 dx2y2 Ryd( 3d) 0.00175 2.47294 87 O 11 dz2 Ryd( 3d) 0.00099 2.25278 88 H 12 S Val( 1S) 0.53427 0.13930 89 H 12 S Ryd( 2S) 0.00171 0.65242 90 H 13 S Val( 1S) 0.76018 0.09928 91 H 13 S Ryd( 2S) 0.00124 0.67015 92 H 14 S Val( 1S) 0.77022 0.08622 93 H 14 S Ryd( 2S) 0.00069 0.66734 94 H 15 S Val( 1S) 0.76018 0.09928 95 H 15 S Ryd( 2S) 0.00124 0.67015 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68671 1.99932 4.67733 0.01005 6.68671 C 2 0.28422 1.99906 3.69586 0.02086 5.71578 C 3 -0.69753 1.99934 4.68881 0.00938 6.69753 H 4 0.22234 0.00000 0.77643 0.00123 0.77766 H 5 0.23898 0.00000 0.75962 0.00140 0.76102 H 6 0.23219 0.00000 0.76677 0.00104 0.76781 C 7 -0.69753 1.99934 4.68881 0.00938 6.69753 H 8 0.22234 0.00000 0.77643 0.00123 0.77766 H 9 0.23219 0.00000 0.76677 0.00104 0.76781 H 10 0.23898 0.00000 0.75962 0.00140 0.76102 O 11 -0.75975 1.99980 6.74725 0.01269 8.75975 H 12 0.46403 0.00000 0.53427 0.00171 0.53597 H 13 0.23858 0.00000 0.76018 0.00124 0.76142 H 14 0.22909 0.00000 0.77022 0.00069 0.77091 H 15 0.23858 0.00000 0.76018 0.00124 0.76142 ======================================================================= * Total * 0.00000 9.99686 31.92855 0.07459 42.00000 Natural Population -------------------------------------------------------- Core 9.99686 ( 99.9686% of 10) Valence 31.92855 ( 99.7767% of 32) Natural Minimal Basis 41.92541 ( 99.8224% of 42) Natural Rydberg Basis 0.07459 ( 0.1776% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.58)3p( 0.01) C 2 [core]2S( 0.89)2p( 2.80)3p( 0.01)3d( 0.01) C 3 [core]2S( 1.10)2p( 3.58)3p( 0.01) H 4 1S( 0.78) H 5 1S( 0.76) H 6 1S( 0.77) C 7 [core]2S( 1.10)2p( 3.58)3p( 0.01) H 8 1S( 0.78) H 9 1S( 0.77) H 10 1S( 0.76) O 11 [core]2S( 1.68)2p( 5.06)3p( 0.01)3d( 0.01) H 12 1S( 0.53) H 13 1S( 0.76) H 14 1S( 0.77) H 15 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.75056 0.24944 5 14 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99687 ( 99.969% of 10) Valence Lewis 31.75369 ( 99.230% of 32) ================== ============================ Total Lewis 41.75056 ( 99.406% of 42) ----------------------------------------------------- Valence non-Lewis 0.19885 ( 0.473% of 42) Rydberg non-Lewis 0.05059 ( 0.120% of 42) ================== ============================ Total non-Lewis 0.24944 ( 0.594% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97649) BD ( 1) C 1 - C 2 ( 49.48%) 0.7034* C 1 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.04%) 0.0005 0.5333 -0.0045 0.0029 0.8416 0.0033 -0.0821 0.0079 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0174 -0.0103 ( 50.52%) 0.7107* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) -0.0001 0.5186 0.0002 0.0006 -0.8511 0.0079 0.0765 0.0140 0.0000 0.0000 -0.0049 0.0000 0.0000 0.0198 -0.0100 2. (1.98871) BD ( 1) C 1 - H 13 ( 61.97%) 0.7872* C 1 s( 23.95%)p 3.17( 75.99%)d 0.00( 0.06%) -0.0001 0.4894 0.0001 -0.0008 -0.2675 -0.0138 0.4343 0.0000 -0.7067 0.0098 -0.0060 0.0106 -0.0172 -0.0037 0.0127 ( 38.03%) 0.6167* H 13 s(100.00%) 1.0000 0.0011 3. (1.98613) BD ( 1) C 1 - H 14 ( 61.37%) 0.7834* C 1 s( 23.61%)p 3.23( 76.32%)d 0.00( 0.06%) -0.0001 0.4859 0.0010 -0.0008 -0.3842 -0.0186 -0.7844 0.0057 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0145 -0.0125 ( 38.63%) 0.6215* H 14 s(100.00%) 1.0000 -0.0002 4. (1.98871) BD ( 1) C 1 - H 15 ( 61.97%) 0.7872* C 1 s( 23.95%)p 3.17( 75.99%)d 0.00( 0.06%) -0.0001 0.4894 0.0001 -0.0008 -0.2675 -0.0138 0.4343 0.0000 0.7067 -0.0098 -0.0060 -0.0106 0.0172 -0.0037 0.0127 ( 38.03%) 0.6167* H 15 s(100.00%) 1.0000 0.0011 5. (1.98416) BD ( 1) C 2 - C 3 ( 49.87%) 0.7062* C 2 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0001 0.5206 0.0061 0.0007 0.2826 0.0003 -0.3858 0.0081 0.7069 0.0017 -0.0069 0.0100 -0.0155 -0.0006 0.0117 ( 50.13%) 0.7080* C 3 s( 28.73%)p 2.48( 71.23%)d 0.00( 0.04%) 0.0004 0.5360 -0.0027 0.0027 -0.2678 0.0052 0.3898 0.0080 -0.6989 0.0028 -0.0047 0.0087 -0.0137 -0.0019 0.0108 6. (1.98416) BD ( 1) C 2 - C 7 ( 49.87%) 0.7062* C 2 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0001 0.5206 0.0061 0.0007 0.2826 0.0003 -0.3858 0.0081 -0.7069 -0.0017 -0.0069 -0.0100 0.0155 -0.0006 0.0117 ( 50.13%) 0.7080* C 7 s( 28.73%)p 2.48( 71.23%)d 0.00( 0.04%) 0.0004 0.5360 -0.0027 0.0027 -0.2678 0.0052 0.3898 0.0080 0.6989 -0.0028 -0.0047 -0.0087 0.0137 -0.0019 0.0108 7. (1.99012) BD ( 1) C 2 - O 11 ( 32.60%) 0.5709* C 2 s( 18.86%)p 4.29( 80.90%)d 0.01( 0.24%) -0.0001 0.4338 -0.0190 -0.0037 0.3390 -0.0028 0.8327 0.0252 0.0000 0.0000 0.0297 0.0000 0.0000 -0.0306 -0.0244 ( 67.40%) 0.8210* O 11 s( 31.53%)p 2.17( 68.39%)d 0.00( 0.08%) 0.0001 0.5615 -0.0021 -0.0017 -0.2607 -0.0043 -0.7848 0.0019 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0221 -0.0176 8. (1.98878) BD ( 1) C 3 - H 4 ( 61.16%) 0.7821* C 3 s( 23.36%)p 3.28( 76.58%)d 0.00( 0.07%) -0.0001 0.4833 0.0001 -0.0008 0.8736 -0.0022 -0.0467 -0.0082 0.0095 0.0167 -0.0025 0.0000 0.0001 0.0218 -0.0133 ( 38.84%) 0.6232* H 4 s(100.00%) 1.0000 0.0008 9. (1.98926) BD ( 1) C 3 - H 5 ( 62.01%) 0.7875* C 3 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) -0.0001 0.4898 0.0000 -0.0007 -0.2557 0.0095 0.4302 -0.0103 0.7133 0.0065 -0.0057 -0.0106 0.0176 -0.0034 0.0123 ( 37.99%) 0.6164* H 5 s(100.00%) 1.0000 0.0011 10. (1.98608) BD ( 1) C 3 - H 6 ( 61.63%) 0.7850* C 3 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) 0.0001 -0.4885 -0.0002 0.0007 0.3142 -0.0068 0.8123 0.0043 -0.0419 -0.0151 -0.0143 0.0008 0.0013 0.0163 0.0129 ( 38.37%) 0.6194* H 6 s(100.00%) -1.0000 -0.0010 11. (1.98878) BD ( 1) C 7 - H 8 ( 61.16%) 0.7821* C 7 s( 23.36%)p 3.28( 76.58%)d 0.00( 0.07%) -0.0001 0.4833 0.0001 -0.0008 0.8736 -0.0022 -0.0467 -0.0082 -0.0095 -0.0167 -0.0025 0.0000 -0.0001 0.0218 -0.0133 ( 38.84%) 0.6232* H 8 s(100.00%) 1.0000 0.0008 12. (1.98608) BD ( 1) C 7 - H 9 ( 61.63%) 0.7850* C 7 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) 0.0001 -0.4885 -0.0002 0.0007 0.3142 -0.0068 0.8123 0.0043 0.0419 0.0151 -0.0143 -0.0008 -0.0013 0.0163 0.0129 ( 38.37%) 0.6194* H 9 s(100.00%) -1.0000 -0.0010 13. (1.98926) BD ( 1) C 7 - H 10 ( 62.01%) 0.7875* C 7 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) 0.0001 -0.4898 0.0000 0.0007 0.2557 -0.0095 -0.4302 0.0103 0.7133 0.0065 0.0057 -0.0106 0.0176 0.0034 -0.0123 ( 37.99%) 0.6164* H 10 s(100.00%) -1.0000 -0.0011 14. (1.98903) BD ( 1) O 11 - H 12 ( 73.44%) 0.8570* O 11 s( 19.55%)p 4.11( 80.34%)d 0.01( 0.11%) -0.0002 0.4417 -0.0206 0.0015 0.8954 0.0236 0.0183 0.0280 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0230 -0.0177 ( 26.56%) 0.5153* H 12 s(100.00%) 1.0000 -0.0043 15. (1.99932) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99907) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99934) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99934) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99981) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.97920) LP ( 1) O 11 s( 48.92%)p 1.04( 51.03%)d 0.00( 0.06%) -0.0001 0.6993 0.0097 0.0001 -0.3572 0.0044 0.6186 -0.0027 0.0000 0.0000 0.0210 0.0000 0.0000 0.0094 0.0058 21. (1.95873) LP ( 2) O 11 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0128 0.0000 0.0189 -0.0231 0.0000 0.0000 22. (0.00248) RY*( 1) C 1 s( 2.70%)p34.41( 92.74%)d 1.69( 4.56%) 0.0000 -0.0058 0.1634 0.0143 -0.0042 0.0292 0.0096 0.9625 0.0000 0.0000 0.2040 0.0000 0.0000 0.0303 -0.0555 23. (0.00233) RY*( 2) C 1 s( 0.00%)p 1.00( 87.25%)d 0.15( 12.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 0.9338 0.0000 0.3304 -0.1355 0.0000 0.0000 24. (0.00105) RY*( 3) C 1 s( 54.72%)p 0.80( 43.94%)d 0.02( 1.35%) 0.0000 -0.0114 0.7395 -0.0118 0.0122 -0.6556 0.0001 -0.0967 0.0000 0.0000 -0.0637 0.0000 0.0000 0.0921 -0.0305 25. (0.00018) RY*( 4) C 1 s( 25.41%)p 1.65( 41.84%)d 1.29( 32.75%) 0.0000 0.0150 0.4996 0.0655 -0.0176 0.6464 -0.0138 -0.0055 0.0000 0.0000 -0.4914 0.0000 0.0000 0.2828 0.0777 26. (0.00005) RY*( 5) C 1 s( 25.50%)p 0.58( 14.88%)d 2.34( 59.62%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 11.14%)d 7.97( 88.86%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 1.69%)d58.19( 98.31%) 29. (0.00001) RY*( 8) C 1 s( 3.20%)p 1.16( 3.70%)d29.11( 93.11%) 30. (0.00001) RY*( 9) C 1 s( 0.94%)p 0.55( 0.52%)d99.99( 98.54%) 31. (0.00000) RY*(10) C 1 s( 87.58%)p 0.03( 2.50%)d 0.11( 9.93%) 32. (0.00712) RY*( 1) C 2 s( 6.92%)p13.14( 91.00%)d 0.30( 2.07%) 0.0000 0.0240 0.2602 -0.0310 0.0015 0.2362 0.0182 -0.9241 0.0000 0.0000 -0.0690 0.0000 0.0000 -0.1162 -0.0499 33. (0.00369) RY*( 2) C 2 s( 0.00%)p 1.00( 87.59%)d 0.14( 12.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.9359 0.0000 -0.1743 -0.3061 0.0000 0.0000 34. (0.00220) RY*( 3) C 2 s( 0.57%)p99.99( 94.04%)d 9.46( 5.39%) 0.0000 0.0087 0.0741 0.0115 -0.0096 -0.9408 -0.0035 -0.2352 0.0000 0.0000 0.2309 0.0000 0.0000 -0.0206 0.0120 35. (0.00133) RY*( 4) C 2 s( 0.00%)p 1.00( 10.86%)d 8.21( 89.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 0.3291 0.0000 0.1220 0.9362 0.0000 0.0000 36. (0.00106) RY*( 5) C 2 s( 3.33%)p 1.22( 4.04%)d27.84( 92.63%) 0.0000 -0.0058 0.1794 -0.0325 -0.0196 -0.1127 -0.0086 0.1652 0.0000 0.0000 -0.4221 0.0000 0.0000 -0.8635 -0.0492 37. (0.00075) RY*( 6) C 2 s( 2.55%)p 1.20( 3.04%)d37.08( 94.41%) 0.0000 0.0068 0.1589 -0.0124 0.0139 -0.1659 0.0494 -0.0166 0.0000 0.0000 -0.7349 0.0000 0.0000 0.3814 0.5086 38. (0.00044) RY*( 7) C 2 s( 0.00%)p 1.00( 1.61%)d60.93( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 0.1258 0.0000 0.9770 -0.1712 0.0000 0.0000 39. (0.00043) RY*( 8) C 2 s( 0.95%)p 1.79( 1.71%)d99.99( 97.34%) 0.0000 0.0000 0.0941 -0.0262 -0.0162 0.1285 0.0081 0.0142 0.0000 0.0000 0.4420 0.0000 0.0000 -0.2574 0.8437 40. (0.00019) RY*( 9) C 2 s( 86.22%)p 0.07( 6.32%)d 0.09( 7.46%) 0.0000 -0.0055 0.9266 0.0599 0.0069 0.0466 0.0098 0.2467 0.0000 0.0000 0.1634 0.0000 0.0000 0.1598 -0.1496 41. (0.00003) RY*(10) C 2 s( 99.49%)p 0.00( 0.14%)d 0.00( 0.37%) 42. (0.00233) RY*( 1) C 3 s( 1.05%)p84.13( 88.10%)d10.37( 10.86%) 0.0000 -0.0027 0.1023 0.0012 0.0159 0.8894 -0.0051 -0.0229 -0.0057 -0.2986 0.1088 -0.1649 0.0294 -0.1250 0.2304 43. (0.00208) RY*( 2) C 3 s( 8.63%)p10.12( 87.32%)d 0.47( 4.06%) 0.0000 -0.0075 0.2936 0.0017 -0.0002 0.2162 0.0066 0.7353 0.0097 0.5344 -0.0356 0.0396 -0.1140 -0.0282 -0.1547 44. (0.00072) RY*( 3) C 3 s( 44.16%)p 1.21( 53.31%)d 0.06( 2.52%) 0.0000 -0.0124 0.6642 -0.0180 -0.0054 0.0280 0.0035 -0.5672 -0.0114 0.4588 0.0253 0.0168 0.0500 0.0290 0.1448 45. (0.00022) RY*( 4) C 3 s( 2.28%)p 3.11( 7.10%)d39.72( 90.62%) 0.0000 0.0058 0.1332 -0.0710 -0.0092 -0.0179 -0.0223 0.2113 0.0021 -0.1595 -0.2038 0.3354 0.2809 0.6622 0.4845 46. (0.00009) RY*( 5) C 3 s( 46.28%)p 1.03( 47.82%)d 0.13( 5.90%) 47. (0.00001) RY*( 6) C 3 s( 0.34%)p 5.76( 1.94%)d99.99( 97.73%) 48. (0.00001) RY*( 7) C 3 s( 0.06%)p49.15( 3.17%)d99.99( 96.77%) 49. (0.00001) RY*( 8) C 3 s( 0.24%)p 4.52( 1.08%)d99.99( 98.68%) 50. (0.00001) RY*( 9) C 3 s( 1.32%)p 5.97( 7.85%)d69.07( 90.83%) 51. (0.00000) RY*(10) C 3 s( 95.70%)p 0.03( 2.49%)d 0.02( 1.81%) 52. (0.00123) RY*( 1) H 4 s(100.00%) -0.0008 1.0000 53. (0.00140) RY*( 1) H 5 s(100.00%) -0.0011 1.0000 54. (0.00104) RY*( 1) H 6 s(100.00%) -0.0010 1.0000 55. (0.00233) RY*( 1) C 7 s( 1.05%)p84.13( 88.10%)d10.37( 10.86%) 0.0000 -0.0027 0.1023 0.0012 0.0159 0.8894 -0.0051 -0.0229 0.0057 0.2986 0.1088 0.1649 -0.0294 -0.1250 0.2304 56. (0.00208) RY*( 2) C 7 s( 8.63%)p10.12( 87.32%)d 0.47( 4.06%) 0.0000 -0.0075 0.2936 0.0017 -0.0002 0.2162 0.0066 0.7353 -0.0097 -0.5344 -0.0356 -0.0396 0.1140 -0.0282 -0.1547 57. (0.00072) RY*( 3) C 7 s( 44.16%)p 1.21( 53.31%)d 0.06( 2.52%) 0.0000 -0.0124 0.6642 -0.0180 -0.0054 0.0280 0.0035 -0.5672 0.0114 -0.4588 0.0253 -0.0168 -0.0500 0.0290 0.1448 58. (0.00022) RY*( 4) C 7 s( 2.28%)p 3.11( 7.10%)d39.72( 90.62%) 0.0000 0.0058 0.1332 -0.0710 -0.0092 -0.0179 -0.0223 0.2113 -0.0021 0.1595 -0.2038 -0.3354 -0.2809 0.6622 0.4845 59. (0.00009) RY*( 5) C 7 s( 46.28%)p 1.03( 47.82%)d 0.13( 5.90%) 60. (0.00001) RY*( 6) C 7 s( 0.34%)p 5.76( 1.94%)d99.99( 97.73%) 61. (0.00001) RY*( 7) C 7 s( 0.06%)p49.15( 3.17%)d99.99( 96.77%) 62. (0.00001) RY*( 8) C 7 s( 0.24%)p 4.52( 1.08%)d99.99( 98.68%) 63. (0.00001) RY*( 9) C 7 s( 1.32%)p 5.97( 7.85%)d69.07( 90.83%) 64. (0.00000) RY*(10) C 7 s( 95.70%)p 0.03( 2.49%)d 0.02( 1.81%) 65. (0.00123) RY*( 1) H 8 s(100.00%) -0.0008 1.0000 66. (0.00104) RY*( 1) H 9 s(100.00%) -0.0010 1.0000 67. (0.00140) RY*( 1) H 10 s(100.00%) -0.0011 1.0000 68. (0.00182) RY*( 1) O 11 s( 0.00%)p 1.00( 91.76%)d 0.09( 8.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.9579 0.0000 -0.0293 -0.2855 0.0000 0.0000 69. (0.00159) RY*( 2) O 11 s( 24.50%)p 2.47( 60.59%)d 0.61( 14.91%) 0.0000 0.0016 0.4950 0.0058 0.0072 0.7088 -0.0002 -0.3217 0.0000 0.0000 -0.2284 0.0000 0.0000 -0.3019 0.0758 70. (0.00048) RY*( 3) O 11 s( 54.76%)p 0.74( 40.38%)d 0.09( 4.86%) 0.0000 -0.0064 0.7328 0.1030 0.0022 -0.1309 -0.0048 0.6218 0.0000 0.0000 0.1594 0.0000 0.0000 0.0806 -0.1291 71. (0.00004) RY*( 4) O 11 s( 11.55%)p 3.78( 43.68%)d 3.88( 44.77%) 72. (0.00001) RY*( 5) O 11 s( 10.91%)p 2.03( 22.09%)d 6.14( 67.00%) 73. (0.00002) RY*( 6) O 11 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 74. (0.00001) RY*( 7) O 11 s( 6.35%)p 2.74( 17.39%)d12.02( 76.27%) 75. (0.00001) RY*( 8) O 11 s( 0.00%)p 1.00( 8.21%)d11.18( 91.79%) 76. (0.00000) RY*( 9) O 11 s( 3.74%)p 4.30( 16.08%)d21.43( 80.18%) 77. (0.00000) RY*(10) O 11 s( 88.19%)p 0.00( 0.04%)d 0.13( 11.78%) 78. (0.00172) RY*( 1) H 12 s(100.00%) 0.0043 1.0000 79. (0.00124) RY*( 1) H 13 s(100.00%) -0.0011 1.0000 80. (0.00069) RY*( 1) H 14 s(100.00%) 0.0002 1.0000 81. (0.00124) RY*( 1) H 15 s(100.00%) -0.0011 1.0000 82. (0.02541) BD*( 1) C 1 - C 2 ( 50.52%) 0.7107* C 1 s( 28.44%)p 2.51( 71.51%)d 0.00( 0.04%) 0.0005 0.5333 -0.0045 0.0029 0.8416 0.0033 -0.0821 0.0079 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0174 -0.0103 ( 49.48%) -0.7034* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) -0.0001 0.5186 0.0002 0.0006 -0.8511 0.0079 0.0765 0.0140 0.0000 0.0000 -0.0049 0.0000 0.0000 0.0198 -0.0100 83. (0.00629) BD*( 1) C 1 - H 13 ( 38.03%) 0.6167* C 1 s( 23.95%)p 3.17( 75.99%)d 0.00( 0.06%) 0.0001 -0.4894 -0.0001 0.0008 0.2675 0.0138 -0.4343 0.0000 0.7067 -0.0098 0.0060 -0.0106 0.0172 0.0037 -0.0127 ( 61.97%) -0.7872* H 13 s(100.00%) -1.0000 -0.0011 84. (0.00480) BD*( 1) C 1 - H 14 ( 38.63%) 0.6215* C 1 s( 23.61%)p 3.23( 76.32%)d 0.00( 0.06%) 0.0001 -0.4859 -0.0010 0.0008 0.3842 0.0186 0.7844 -0.0057 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0145 0.0125 ( 61.37%) -0.7834* H 14 s(100.00%) -1.0000 0.0002 85. (0.00629) BD*( 1) C 1 - H 15 ( 38.03%) 0.6167* C 1 s( 23.95%)p 3.17( 75.99%)d 0.00( 0.06%) 0.0001 -0.4894 -0.0001 0.0008 0.2675 0.0138 -0.4343 0.0000 -0.7067 0.0098 0.0060 0.0106 -0.0172 0.0037 -0.0127 ( 61.97%) -0.7872* H 15 s(100.00%) -1.0000 -0.0011 86. (0.03256) BD*( 1) C 2 - C 3 ( 50.13%) 0.7080* C 2 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0001 0.5206 0.0061 0.0007 0.2826 0.0003 -0.3858 0.0081 0.7069 0.0017 -0.0069 0.0100 -0.0155 -0.0006 0.0117 ( 49.87%) -0.7062* C 3 s( 28.73%)p 2.48( 71.23%)d 0.00( 0.04%) 0.0004 0.5360 -0.0027 0.0027 -0.2678 0.0052 0.3898 0.0080 -0.6989 0.0028 -0.0047 0.0087 -0.0137 -0.0019 0.0108 87. (0.03256) BD*( 1) C 2 - C 7 ( 50.13%) 0.7080* C 2 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0001 0.5206 0.0061 0.0007 0.2826 0.0003 -0.3858 0.0081 -0.7069 -0.0017 -0.0069 -0.0100 0.0155 -0.0006 0.0117 ( 49.87%) -0.7062* C 7 s( 28.73%)p 2.48( 71.23%)d 0.00( 0.04%) 0.0004 0.5360 -0.0027 0.0027 -0.2678 0.0052 0.3898 0.0080 0.6989 -0.0028 -0.0047 -0.0087 0.0137 -0.0019 0.0108 88. (0.04178) BD*( 1) C 2 - O 11 ( 67.40%) 0.8210* C 2 s( 18.86%)p 4.29( 80.90%)d 0.01( 0.24%) -0.0001 0.4338 -0.0190 -0.0037 0.3390 -0.0028 0.8327 0.0252 0.0000 0.0000 0.0297 0.0000 0.0000 -0.0306 -0.0244 ( 32.60%) -0.5709* O 11 s( 31.53%)p 2.17( 68.39%)d 0.00( 0.08%) 0.0001 0.5615 -0.0021 -0.0017 -0.2607 -0.0043 -0.7848 0.0019 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0221 -0.0176 89. (0.00657) BD*( 1) C 3 - H 4 ( 38.84%) 0.6232* C 3 s( 23.36%)p 3.28( 76.58%)d 0.00( 0.07%) 0.0001 -0.4833 -0.0001 0.0008 -0.8736 0.0022 0.0467 0.0082 -0.0095 -0.0167 0.0025 0.0000 -0.0001 -0.0218 0.0133 ( 61.16%) -0.7821* H 4 s(100.00%) -1.0000 -0.0008 90. (0.00626) BD*( 1) C 3 - H 5 ( 37.99%) 0.6164* C 3 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) 0.0001 -0.4898 0.0000 0.0007 0.2557 -0.0095 -0.4302 0.0103 -0.7133 -0.0065 0.0057 0.0106 -0.0176 0.0034 -0.0123 ( 62.01%) -0.7875* H 5 s(100.00%) -1.0000 -0.0011 91. (0.00764) BD*( 1) C 3 - H 6 ( 38.37%) 0.6194* C 3 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) -0.0001 0.4885 0.0002 -0.0007 -0.3142 0.0068 -0.8123 -0.0043 0.0419 0.0151 0.0143 -0.0008 -0.0013 -0.0163 -0.0129 ( 61.63%) -0.7850* H 6 s(100.00%) 1.0000 0.0010 92. (0.00657) BD*( 1) C 7 - H 8 ( 38.84%) 0.6232* C 7 s( 23.36%)p 3.28( 76.58%)d 0.00( 0.07%) 0.0001 -0.4833 -0.0001 0.0008 -0.8736 0.0022 0.0467 0.0082 0.0095 0.0167 0.0025 0.0000 0.0001 -0.0218 0.0133 ( 61.16%) -0.7821* H 8 s(100.00%) -1.0000 -0.0008 93. (0.00764) BD*( 1) C 7 - H 9 ( 38.37%) 0.6194* C 7 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.06%) -0.0001 0.4885 0.0002 -0.0007 -0.3142 0.0068 -0.8123 -0.0043 -0.0419 -0.0151 0.0143 0.0008 0.0013 -0.0163 -0.0129 ( 61.63%) -0.7850* H 9 s(100.00%) 1.0000 0.0010 94. (0.00626) BD*( 1) C 7 - H 10 ( 37.99%) 0.6164* C 7 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) -0.0001 0.4898 0.0000 -0.0007 -0.2557 0.0095 0.4302 -0.0103 -0.7133 -0.0065 -0.0057 0.0106 -0.0176 -0.0034 0.0123 ( 62.01%) -0.7875* H 10 s(100.00%) 1.0000 0.0011 95. (0.00824) BD*( 1) O 11 - H 12 ( 26.56%) 0.5153* O 11 s( 19.55%)p 4.11( 80.34%)d 0.01( 0.11%) 0.0002 -0.4417 0.0206 -0.0015 -0.8954 -0.0236 -0.0183 -0.0280 0.0000 0.0000 0.0160 0.0000 0.0000 -0.0230 0.0177 ( 73.44%) -0.8570* H 12 s(100.00%) -1.0000 0.0043 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 355.0 -- -- -- 90.0 173.9 1.1 2. BD ( 1) C 1 - H 13 144.1 121.1 143.4 122.9 1.3 -- -- -- 3. BD ( 1) C 1 - H 14 90.0 244.0 90.0 242.7 1.3 -- -- -- 4. BD ( 1) C 1 - H 15 35.9 121.1 36.6 122.9 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 34.5 304.0 33.7 306.8 1.8 -- -- -- 6. BD ( 1) C 2 - C 7 145.5 304.0 146.3 306.8 1.8 -- -- -- 7. BD ( 1) C 2 - O 11 90.0 70.2 90.0 68.6 1.6 90.0 251.3 1.1 8. BD ( 1) C 3 - H 4 89.2 356.7 88.3 356.4 1.0 -- -- -- 9. BD ( 1) C 3 - H 5 35.3 120.5 34.1 120.4 1.2 -- -- -- 11. BD ( 1) C 7 - H 8 90.8 356.7 91.7 356.4 1.0 -- -- -- 13. BD ( 1) C 7 - H 10 144.7 120.5 145.9 120.4 1.2 -- -- -- 14. BD ( 1) O 11 - H 12 90.0 357.4 90.0 2.9 5.4 -- -- -- 20. LP ( 1) O 11 -- -- 90.0 119.8 -- -- -- -- 21. LP ( 2) O 11 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.98 1.49 0.034 1. BD ( 1) C 1 - C 2 / 55. RY*( 1) C 7 0.98 1.49 0.034 1. BD ( 1) C 1 - C 2 / 69. RY*( 2) O 11 1.01 1.90 0.039 1. BD ( 1) C 1 - C 2 / 83. BD*( 1) C 1 - H 13 0.56 1.05 0.022 1. BD ( 1) C 1 - C 2 / 85. BD*( 1) C 1 - H 15 0.56 1.05 0.022 1. BD ( 1) C 1 - C 2 / 86. BD*( 1) C 2 - C 3 0.74 0.97 0.024 1. BD ( 1) C 1 - C 2 / 87. BD*( 1) C 2 - C 7 0.74 0.97 0.024 1. BD ( 1) C 1 - C 2 / 89. BD*( 1) C 3 - H 4 1.72 1.03 0.038 1. BD ( 1) C 1 - C 2 / 92. BD*( 1) C 7 - H 8 1.72 1.03 0.038 1. BD ( 1) C 1 - C 2 / 95. BD*( 1) O 11 - H 12 2.11 1.03 0.042 2. BD ( 1) C 1 - H 13 / 34. RY*( 3) C 2 0.64 1.33 0.026 2. BD ( 1) C 1 - H 13 / 86. BD*( 1) C 2 - C 3 3.15 0.86 0.047 2. BD ( 1) C 1 - H 13 / 88. BD*( 1) C 2 - O 11 0.55 0.78 0.019 3. BD ( 1) C 1 - H 14 / 32. RY*( 1) C 2 0.57 1.34 0.025 3. BD ( 1) C 1 - H 14 / 88. BD*( 1) C 2 - O 11 3.70 0.79 0.049 4. BD ( 1) C 1 - H 15 / 34. RY*( 3) C 2 0.64 1.33 0.026 4. BD ( 1) C 1 - H 15 / 87. BD*( 1) C 2 - C 7 3.15 0.86 0.047 4. BD ( 1) C 1 - H 15 / 88. BD*( 1) C 2 - O 11 0.55 0.78 0.019 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 0.68 1.52 0.029 5. BD ( 1) C 2 - C 3 / 56. RY*( 2) C 7 0.80 1.43 0.030 5. BD ( 1) C 2 - C 3 / 68. RY*( 1) O 11 0.58 1.67 0.028 5. BD ( 1) C 2 - C 3 / 82. BD*( 1) C 1 - C 2 0.83 0.98 0.025 5. BD ( 1) C 2 - C 3 / 83. BD*( 1) C 1 - H 13 1.67 1.06 0.038 5. BD ( 1) C 2 - C 3 / 87. BD*( 1) C 2 - C 7 0.55 0.97 0.021 5. BD ( 1) C 2 - C 3 / 89. BD*( 1) C 3 - H 4 0.53 1.04 0.021 5. BD ( 1) C 2 - C 3 / 90. BD*( 1) C 3 - H 5 0.58 1.05 0.022 5. BD ( 1) C 2 - C 3 / 91. BD*( 1) C 3 - H 6 0.57 1.04 0.022 5. BD ( 1) C 2 - C 3 / 94. BD*( 1) C 7 - H 10 1.66 1.05 0.037 6. BD ( 1) C 2 - C 7 / 23. RY*( 2) C 1 0.68 1.52 0.029 6. BD ( 1) C 2 - C 7 / 43. RY*( 2) C 3 0.80 1.43 0.030 6. BD ( 1) C 2 - C 7 / 68. RY*( 1) O 11 0.58 1.67 0.028 6. BD ( 1) C 2 - C 7 / 82. BD*( 1) C 1 - C 2 0.83 0.98 0.025 6. BD ( 1) C 2 - C 7 / 85. BD*( 1) C 1 - H 15 1.67 1.06 0.038 6. BD ( 1) C 2 - C 7 / 86. BD*( 1) C 2 - C 3 0.55 0.97 0.021 6. BD ( 1) C 2 - C 7 / 90. BD*( 1) C 3 - H 5 1.66 1.05 0.037 6. BD ( 1) C 2 - C 7 / 92. BD*( 1) C 7 - H 8 0.53 1.04 0.021 6. BD ( 1) C 2 - C 7 / 93. BD*( 1) C 7 - H 9 0.57 1.04 0.022 6. BD ( 1) C 2 - C 7 / 94. BD*( 1) C 7 - H 10 0.58 1.05 0.022 7. BD ( 1) C 2 - O 11 / 84. BD*( 1) C 1 - H 14 1.47 1.25 0.038 7. BD ( 1) C 2 - O 11 / 91. BD*( 1) C 3 - H 6 1.20 1.25 0.035 7. BD ( 1) C 2 - O 11 / 93. BD*( 1) C 7 - H 9 1.20 1.25 0.035 8. BD ( 1) C 3 - H 4 / 33. RY*( 2) C 2 0.59 1.43 0.026 8. BD ( 1) C 3 - H 4 / 82. BD*( 1) C 1 - C 2 2.99 0.88 0.046 9. BD ( 1) C 3 - H 5 / 32. RY*( 1) C 2 0.71 1.34 0.028 9. BD ( 1) C 3 - H 5 / 87. BD*( 1) C 2 - C 7 3.04 0.87 0.046 10. BD ( 1) C 3 - H 6 / 33. RY*( 2) C 2 0.51 1.43 0.024 10. BD ( 1) C 3 - H 6 / 88. BD*( 1) C 2 - O 11 4.16 0.79 0.052 11. BD ( 1) C 7 - H 8 / 33. RY*( 2) C 2 0.59 1.43 0.026 11. BD ( 1) C 7 - H 8 / 82. BD*( 1) C 1 - C 2 2.99 0.88 0.046 12. BD ( 1) C 7 - H 9 / 33. RY*( 2) C 2 0.51 1.43 0.024 12. BD ( 1) C 7 - H 9 / 88. BD*( 1) C 2 - O 11 4.16 0.79 0.052 13. BD ( 1) C 7 - H 10 / 32. RY*( 1) C 2 0.71 1.34 0.028 13. BD ( 1) C 7 - H 10 / 86. BD*( 1) C 2 - C 3 3.04 0.87 0.046 14. BD ( 1) O 11 - H 12 / 32. RY*( 1) C 2 1.60 1.54 0.044 14. BD ( 1) O 11 - H 12 / 36. RY*( 5) C 2 0.64 2.79 0.038 14. BD ( 1) O 11 - H 12 / 82. BD*( 1) C 1 - C 2 2.71 1.08 0.048 15. CR ( 1) C 1 / 32. RY*( 1) C 2 0.53 10.89 0.068 15. CR ( 1) C 1 / 34. RY*( 3) C 2 1.77 10.88 0.124 16. CR ( 1) C 2 / 24. RY*( 3) C 1 0.84 11.12 0.086 16. CR ( 1) C 2 / 44. RY*( 3) C 3 0.81 11.04 0.084 16. CR ( 1) C 2 / 57. RY*( 3) C 7 0.81 11.04 0.084 16. CR ( 1) C 2 / 88. BD*( 1) C 2 - O 11 1.11 10.41 0.097 17. CR ( 1) C 3 / 33. RY*( 2) C 2 1.55 10.97 0.116 18. CR ( 1) C 7 / 33. RY*( 2) C 2 1.55 10.97 0.116 19. CR ( 1) O 11 / 32. RY*( 1) C 2 2.28 19.79 0.190 19. CR ( 1) O 11 / 34. RY*( 3) C 2 0.70 19.78 0.105 20. LP ( 1) O 11 / 32. RY*( 1) C 2 4.90 1.44 0.075 20. LP ( 1) O 11 / 82. BD*( 1) C 1 - C 2 1.02 0.97 0.028 20. LP ( 1) O 11 / 84. BD*( 1) C 1 - H 14 0.52 1.04 0.021 20. LP ( 1) O 11 / 86. BD*( 1) C 2 - C 3 1.31 0.96 0.032 20. LP ( 1) O 11 / 87. BD*( 1) C 2 - C 7 1.31 0.96 0.032 21. LP ( 2) O 11 / 35. RY*( 4) C 2 0.95 2.32 0.042 21. LP ( 2) O 11 / 86. BD*( 1) C 2 - C 3 5.82 0.66 0.055 21. LP ( 2) O 11 / 87. BD*( 1) C 2 - C 7 5.82 0.66 0.055 21. LP ( 2) O 11 / 91. BD*( 1) C 3 - H 6 0.88 0.73 0.023 21. LP ( 2) O 11 / 93. BD*( 1) C 7 - H 9 0.88 0.73 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H10O) 1. BD ( 1) C 1 - C 2 1.97649 -0.58962 95(v),89(v),92(v),69(v) 42(v),55(v),86(g),87(g) 83(g),85(g) 2. BD ( 1) C 1 - H 13 1.98871 -0.48341 86(v),34(v),88(v) 3. BD ( 1) C 1 - H 14 1.98613 -0.48834 88(v),32(v) 4. BD ( 1) C 1 - H 15 1.98871 -0.48341 87(v),34(v),88(v) 5. BD ( 1) C 2 - C 3 1.98416 -0.59260 83(v),94(v),82(g),56(v) 23(v),68(v),90(g),91(g) 87(g),89(g) 6. BD ( 1) C 2 - C 7 1.98416 -0.59260 85(v),90(v),82(g),43(v) 23(v),68(v),94(g),93(g) 86(g),92(g) 7. BD ( 1) C 2 - O 11 1.99012 -0.79421 84(v),91(v),93(v) 8. BD ( 1) C 3 - H 4 1.98878 -0.49259 82(v),33(v) 9. BD ( 1) C 3 - H 5 1.98926 -0.48865 87(v),32(v) 10. BD ( 1) C 3 - H 6 1.98608 -0.49272 88(v),33(v) 11. BD ( 1) C 7 - H 8 1.98878 -0.49259 82(v),33(v) 12. BD ( 1) C 7 - H 9 1.98608 -0.49272 88(v),33(v) 13. BD ( 1) C 7 - H 10 1.98926 -0.48865 86(v),32(v) 14. BD ( 1) O 11 - H 12 1.98903 -0.68623 82(v),32(v),36(v) 15. CR ( 1) C 1 1.99932 -10.03286 34(v),32(v) 16. CR ( 1) C 2 1.99907 -10.11020 88(g),24(v),44(v),57(v) 17. CR ( 1) C 3 1.99934 -10.03854 33(v) 18. CR ( 1) C 7 1.99934 -10.03854 33(v) 19. CR ( 1) O 11 1.99981 -18.93142 32(v),34(v) 20. LP ( 1) O 11 1.97920 -0.58151 32(v),86(v),87(v),82(v) 84(r) 21. LP ( 2) O 11 1.95873 -0.27569 86(v),87(v),35(v),91(r) 93(r) 22. RY*( 1) C 1 0.00248 0.81392 23. RY*( 2) C 1 0.00233 0.92870 24. RY*( 3) C 1 0.00105 1.01361 25. RY*( 4) C 1 0.00018 1.28207 26. RY*( 5) C 1 0.00005 2.09182 27. RY*( 6) C 1 0.00002 1.84208 28. RY*( 7) C 1 0.00001 2.04567 29. RY*( 8) C 1 0.00001 2.03194 30. RY*( 9) C 1 0.00001 2.11251 31. RY*( 10) C 1 0.00000 3.78181 32. RY*( 1) C 2 0.00712 0.85550 33. RY*( 2) C 2 0.00369 0.93390 34. RY*( 3) C 2 0.00220 0.84679 35. RY*( 4) C 2 0.00133 2.04107 36. RY*( 5) C 2 0.00106 2.10225 37. RY*( 6) C 2 0.00075 2.25980 38. RY*( 7) C 2 0.00044 2.08861 39. RY*( 8) C 2 0.00043 2.12763 40. RY*( 9) C 2 0.00019 1.46871 41. RY*( 10) C 2 0.00003 4.40190 42. RY*( 1) C 3 0.00233 0.89961 43. RY*( 2) C 3 0.00208 0.83779 44. RY*( 3) C 3 0.00072 0.92829 45. RY*( 4) C 3 0.00022 1.97729 46. RY*( 5) C 3 0.00009 1.23113 47. RY*( 6) C 3 0.00001 1.93261 48. RY*( 7) C 3 0.00001 1.93123 49. RY*( 8) C 3 0.00001 2.13406 50. RY*( 9) C 3 0.00001 2.03382 51. RY*( 10) C 3 0.00000 3.94103 52. RY*( 1) H 4 0.00123 0.66246 53. RY*( 1) H 5 0.00140 0.66320 54. RY*( 1) H 6 0.00104 0.66017 55. RY*( 1) C 7 0.00233 0.89961 56. RY*( 2) C 7 0.00208 0.83779 57. RY*( 3) C 7 0.00072 0.92829 58. RY*( 4) C 7 0.00022 1.97729 59. RY*( 5) C 7 0.00009 1.23113 60. RY*( 6) C 7 0.00001 1.93261 61. RY*( 7) C 7 0.00001 1.93123 62. RY*( 8) C 7 0.00001 2.13406 63. RY*( 9) C 7 0.00001 2.03382 64. RY*( 10) C 7 0.00000 3.94103 65. RY*( 1) H 8 0.00123 0.66246 66. RY*( 1) H 9 0.00104 0.66017 67. RY*( 1) H 10 0.00140 0.66320 68. RY*( 1) O 11 0.00182 1.07617 69. RY*( 2) O 11 0.00159 1.30850 70. RY*( 3) O 11 0.00048 1.57614 71. RY*( 4) O 11 0.00004 1.82728 72. RY*( 5) O 11 0.00001 2.02752 73. RY*( 6) O 11 0.00002 1.84430 74. RY*( 7) O 11 0.00001 1.87956 75. RY*( 8) O 11 0.00001 1.99981 76. RY*( 9) O 11 0.00000 2.08502 77. RY*( 10) O 11 0.00000 3.61801 78. RY*( 1) H 12 0.00172 0.64958 79. RY*( 1) H 13 0.00124 0.66952 80. RY*( 1) H 14 0.00069 0.66744 81. RY*( 1) H 15 0.00124 0.66952 82. BD*( 1) C 1 - C 2 0.02541 0.38891 83. BD*( 1) C 1 - H 13 0.00629 0.46487 84. BD*( 1) C 1 - H 14 0.00480 0.45590 85. BD*( 1) C 1 - H 15 0.00629 0.46487 86. BD*( 1) C 2 - C 3 0.03256 0.38084 87. BD*( 1) C 2 - C 7 0.03256 0.38084 88. BD*( 1) C 2 - O 11 0.04178 0.30049 89. BD*( 1) C 3 - H 4 0.00657 0.44403 90. BD*( 1) C 3 - H 5 0.00626 0.46085 91. BD*( 1) C 3 - H 6 0.00764 0.45136 92. BD*( 1) C 7 - H 8 0.00657 0.44403 93. BD*( 1) C 7 - H 9 0.00764 0.45136 94. BD*( 1) C 7 - H 10 0.00626 0.46085 95. BD*( 1) O 11 - H 12 0.00824 0.43735 ------------------------------- Total Lewis 41.75056 ( 99.4061%) Valence non-Lewis 0.19885 ( 0.4735%) Rydberg non-Lewis 0.05059 ( 0.1204%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C4H10O1\SBLOCK\23-Jan-2018\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\tbu tyl alcohol\\0,1\C\C,1,1.530288233\C,2,1.536179972,1,110.9275663\H,3,1 .09822602,2,110.7678613,1,-177.9865865,0\H,3,1.094977463,2,110.2092674 ,1,-58.41246988,0\H,3,1.096330193,2,111.5882065,1,62.23059879,0\C,2,1. 536179972,1,110.9275663,3,123.8149216,0\H,7,1.09822602,2,110.7678613,1 ,177.9865865,0\H,7,1.096330193,2,111.5882065,1,-62.23059879,0\H,7,1.09 4977463,2,110.2092674,1,58.41246988,0\O,2,1.439026298,1,104.7571908,3, -118.0925392,0\H,11,0.97079866,2,107.2356418,1,180.,0\H,1,1.094926968, 2,110.2240241,3,177.7324427,0\H,1,1.095381094,2,110.9825913,3,-61.9074 6078,0\H,1,1.094926968,2,110.2240241,3,58.45263576,0\\Version=EM64L-G0 9RevD.01\State=1-A'\HF=-233.6709712\RMSD=5.706e-09\Dipole=0.2183036,0. 4089745,0.372789\Quadrupole=-0.5578253,-1.4137872,1.9716125,-0.6389503 ,-0.6515047,-1.2205424\PG=CS [SG(C2H2O1),X(C2H8)]\\@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:38:50 2018.