Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485852/Gau-16538.inp" -scrdir="/scratch/webmo-13362/485852/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16539. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=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; ------------- ethanol C2H6O ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 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 1.51957 B2 1.42496 B3 0.96903 B4 1.10263 B5 1.10263 B6 1.09568 B7 1.09498 B8 1.09498 A1 107.76678 A2 107.88592 A3 109.90272 A4 109.90272 A5 110.6722 A6 110.36541 A7 110.36541 D1 180. D2 121.13101 D3 -121.13101 D4 180. D5 -59.75811 D6 59.75811 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 1.519571 3 8 0 1.357002 0.000000 1.954389 4 1 0 1.359017 0.000000 2.923413 5 1 0 -0.536008 0.887464 1.894933 6 1 0 -0.536008 -0.887464 1.894933 7 1 0 -1.025132 0.000000 -0.386797 8 1 0 0.517017 0.886832 -0.381060 9 1 0 0.517017 -0.886832 -0.381060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519571 0.000000 3 O 2.379304 1.424963 0.000000 4 H 3.223859 1.953894 0.969026 0.000000 5 H 2.160015 1.102630 2.091558 2.331627 0.000000 6 H 2.160015 1.102630 2.091558 2.331627 1.774928 7 H 1.095676 2.164516 3.340016 4.079418 2.496622 8 H 1.094982 2.160133 2.635596 3.523489 2.507789 9 H 1.094982 2.160133 2.635596 3.523489 3.071991 6 7 8 9 6 H 0.000000 7 H 2.496622 0.000000 8 H 3.071991 1.778968 0.000000 9 H 2.507789 1.778968 1.773664 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 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 1.172589 -0.410662 0.000000 2 6 0 -0.000000 0.555842 0.000000 3 8 0 -1.198635 -0.214739 0.000000 4 1 0 -1.947672 0.400042 0.000000 5 1 0 0.051270 1.208201 0.887464 6 1 0 0.051270 1.208201 -0.887464 7 1 0 2.123086 0.134372 0.000000 8 1 0 1.137795 -1.051991 0.886832 9 1 0 1.137795 -1.051991 -0.886832 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9462440 9.3568468 8.1345108 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 0.5484671660D+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 **** 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 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6128074909 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 6.00D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2253140. 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) = -155.033799312 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13708 -10.22827 -10.17166 -1.00875 -0.74325 Alpha occ. eigenvalues -- -0.60562 -0.51034 -0.45900 -0.39450 -0.37880 Alpha occ. eigenvalues -- -0.36054 -0.32532 -0.26157 Alpha virt. eigenvalues -- 0.07663 0.11918 0.15742 0.16218 0.17565 Alpha virt. eigenvalues -- 0.19932 0.21386 0.24011 0.52860 0.55883 Alpha virt. eigenvalues -- 0.56206 0.58428 0.67006 0.68385 0.80856 Alpha virt. eigenvalues -- 0.85091 0.87446 0.89557 0.90859 0.93579 Alpha virt. eigenvalues -- 0.99242 1.02277 1.02612 1.16343 1.37614 Alpha virt. eigenvalues -- 1.44690 1.48428 1.65506 1.74616 1.78979 Alpha virt. eigenvalues -- 1.92578 1.94696 2.03686 2.16770 2.22140 Alpha virt. eigenvalues -- 2.32840 2.38249 2.40785 2.49372 2.61440 Alpha virt. eigenvalues -- 2.83969 3.71803 4.17295 4.39865 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13708 -10.22827 -10.17166 -1.00875 -0.74325 1 1 C 1S 0.00001 0.00190 0.99290 -0.01632 -0.15642 2 2S 0.00011 -0.00024 0.05004 0.02762 0.29989 3 2PX -0.00011 0.00010 -0.00003 -0.02127 -0.03730 4 2PY -0.00001 -0.00009 0.00005 0.00851 0.03874 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00041 0.00487 -0.01699 0.03129 0.25567 7 3PX 0.00029 -0.00191 0.00084 -0.01055 0.00296 8 3PY 0.00028 0.00157 -0.00054 0.00431 0.00744 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00007 -0.00030 -0.00919 0.00387 0.00077 11 4YY 0.00001 -0.00023 -0.00918 0.00033 0.00126 12 4ZZ 0.00001 -0.00014 -0.00914 -0.00084 -0.00110 13 4XY -0.00000 0.00014 0.00007 -0.00298 -0.00222 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.99304 -0.00214 -0.07512 -0.12369 17 2S 0.00023 0.04915 -0.00033 0.14359 0.24531 18 2PX -0.00024 -0.00046 -0.00009 -0.08686 0.10196 19 2PY -0.00025 -0.00031 0.00014 -0.05160 -0.02921 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00173 -0.01674 0.00432 0.04972 0.20238 22 3PX 0.00045 -0.00115 0.00173 -0.00727 0.02790 23 3PY 0.00071 0.00083 -0.00125 0.01175 0.00259 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00022 -0.00881 -0.00031 0.01254 -0.00589 26 4YY 0.00012 -0.00888 -0.00027 -0.00120 0.00183 27 4ZZ 0.00003 -0.00885 -0.00008 -0.00731 -0.00112 28 4XY 0.00015 0.00016 0.00013 0.01381 -0.00994 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99280 -0.00013 -0.00002 -0.20171 0.05196 32 2S 0.02606 -0.00029 -0.00011 0.44810 -0.11905 33 2PX -0.00009 -0.00012 -0.00009 0.00814 0.12144 34 2PY 0.00103 -0.00006 0.00003 0.11405 -0.02276 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01113 0.00275 0.00005 0.43036 -0.14131 37 3PX 0.00043 0.00037 0.00037 0.00498 0.05539 38 3PY 0.00002 0.00008 -0.00014 0.05550 -0.01064 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00796 -0.00066 0.00006 0.01419 0.00143 41 4YY -0.00798 -0.00038 -0.00004 0.00991 -0.00184 42 4ZZ -0.00791 -0.00008 -0.00014 -0.01059 0.00159 43 4XY -0.00003 -0.00037 -0.00002 -0.00532 0.01249 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 0.00043 -0.00004 0.00007 0.12924 -0.08231 47 2S -0.00107 0.00021 0.00028 0.00091 -0.01893 48 5 H 1S 0.00005 -0.00002 -0.00016 0.02544 0.07405 49 2S 0.00001 0.00275 0.00002 0.00037 0.01388 50 6 H 1S 0.00005 -0.00002 -0.00016 0.02544 0.07405 51 2S 0.00001 0.00275 0.00002 0.00037 0.01388 52 7 H 1S -0.00002 -0.00016 -0.00008 0.00411 0.09459 53 2S -0.00037 0.00001 0.00264 -0.00095 0.01688 54 8 H 1S 0.00006 -0.00019 -0.00004 0.00593 0.09059 55 2S -0.00001 0.00013 0.00275 0.00173 0.01842 56 9 H 1S 0.00006 -0.00019 -0.00004 0.00593 0.09059 57 2S -0.00001 0.00013 0.00275 0.00173 0.01842 6 7 8 9 10 O O O O O Eigenvalues -- -0.60562 -0.51034 -0.45900 -0.39450 -0.37880 1 1 C 1S 0.11828 0.00844 0.00000 0.00335 0.00595 2 2S -0.23334 -0.01234 0.00000 -0.00128 -0.01507 3 2PX -0.09919 -0.10740 0.00000 -0.09473 0.36814 4 2PY 0.09146 -0.08310 0.00000 0.32289 0.19282 5 2PZ 0.00000 0.00000 0.24331 0.00000 0.00000 6 3S -0.23542 -0.03718 0.00000 -0.05012 -0.01602 7 3PX -0.03533 -0.04004 0.00000 -0.05232 0.16192 8 3PY 0.03284 -0.04144 0.00000 0.13004 0.08992 9 3PZ 0.00000 0.00000 0.10864 0.00000 0.00000 10 4XX 0.00551 0.00109 0.00000 0.00996 0.01873 11 4YY 0.00345 -0.00485 0.00000 -0.00032 -0.00357 12 4ZZ -0.00612 0.00292 0.00000 -0.01542 -0.01224 13 4XY -0.01262 -0.00204 0.00000 -0.00317 0.01806 14 4XZ 0.00000 0.00000 -0.00725 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00618 0.00000 0.00000 16 2 C 1S -0.12947 0.01649 0.00000 -0.00440 0.01724 17 2S 0.26837 -0.03062 0.00000 0.01364 -0.03723 18 2PX -0.05904 -0.12545 0.00000 0.30977 -0.18067 19 2PY 0.10710 -0.27259 0.00000 -0.11282 0.01187 20 2PZ 0.00000 0.00000 0.36640 0.00000 0.00000 21 3S 0.25418 -0.03470 0.00000 0.00644 -0.05412 22 3PX -0.01631 -0.02887 0.00000 0.16559 -0.06261 23 3PY 0.05446 -0.10957 0.00000 -0.06910 0.01699 24 3PZ 0.00000 0.00000 0.14750 0.00000 0.00000 25 4XX -0.01447 0.00516 0.00000 -0.00421 0.01556 26 4YY -0.00272 0.00856 0.00000 0.00097 -0.00704 27 4ZZ 0.00597 -0.01527 0.00000 -0.00168 -0.00577 28 4XY 0.00857 0.01639 0.00000 -0.00833 0.01741 29 4XZ 0.00000 0.00000 0.00049 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01186 0.00000 0.00000 31 3 O 1S 0.03904 -0.03205 0.00000 -0.04759 -0.01483 32 2S -0.08916 0.07321 0.00000 0.09193 0.03477 33 2PX 0.18112 0.39561 0.00000 -0.11038 0.21787 34 2PY 0.04573 -0.13679 0.00000 -0.32231 0.06748 35 2PZ 0.00000 0.00000 0.19023 0.00000 0.00000 36 3S -0.12202 0.11520 0.00000 0.22757 0.07558 37 3PX 0.09262 0.19615 0.00000 -0.06487 0.13073 38 3PY 0.02400 -0.07902 0.00000 -0.19548 0.05044 39 3PZ 0.00000 0.00000 0.11839 0.00000 0.00000 40 4XX -0.00181 -0.00008 0.00000 0.00724 -0.00914 41 4YY 0.00485 -0.01477 0.00000 -0.02989 0.00371 42 4ZZ 0.00067 0.00153 0.00000 -0.00187 -0.00156 43 4XY 0.01788 0.02081 0.00000 -0.00652 0.01394 44 4XZ 0.00000 0.00000 0.00551 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01292 0.00000 0.00000 46 4 H 1S -0.08643 -0.20394 0.00000 -0.03491 -0.08036 47 2S -0.03614 -0.12298 0.00000 -0.01603 -0.07669 48 5 H 1S 0.12559 -0.10079 0.16437 -0.02730 -0.02321 49 2S 0.04549 -0.06276 0.12683 -0.01952 -0.01874 50 6 H 1S 0.12559 -0.10079 -0.16437 -0.02730 -0.02321 51 2S 0.04549 -0.06276 -0.12683 -0.01952 -0.01874 52 7 H 1S -0.10874 -0.07644 0.00000 0.04865 0.27709 53 2S -0.04524 -0.04600 0.00000 0.05572 0.25437 54 8 H 1S -0.11171 0.02027 0.11135 -0.12170 -0.08954 55 2S -0.04301 0.01508 0.07756 -0.09344 -0.07497 56 9 H 1S -0.11171 0.02027 -0.11135 -0.12170 -0.08954 57 2S -0.04301 0.01508 -0.07756 -0.09344 -0.07497 11 12 13 14 15 O O O V V Eigenvalues -- -0.36054 -0.32532 -0.26157 0.07663 0.11918 1 1 C 1S 0.00000 -0.02563 0.00000 0.02478 -0.10588 2 2S 0.00000 0.05336 0.00000 -0.04164 0.12535 3 2PX 0.00000 -0.17104 0.00000 -0.05424 0.10867 4 2PY 0.00000 0.19607 0.00000 0.00764 -0.07614 5 2PZ 0.37737 0.00000 0.03994 0.00000 0.00000 6 3S 0.00000 0.13971 0.00000 -0.26169 1.78936 7 3PX 0.00000 -0.06356 0.00000 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-0.00322 -0.00359 52 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00000 0.00008 0.00015 -0.00001 0.00000 54 8 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 55 2S -0.00000 0.00005 -0.00018 0.00016 0.00038 56 9 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 57 2S -0.00000 0.00005 -0.00018 0.00016 0.00038 36 37 38 39 40 36 3S 0.75883 37 3PX 0.00000 0.14291 38 3PY 0.00000 0.00000 0.27470 39 3PZ 0.00000 0.00000 0.00000 0.47731 40 4XX 0.00658 0.00000 0.00000 0.00000 0.00093 41 4YY -0.01867 0.00000 0.00000 0.00000 0.00012 42 4ZZ -0.00747 0.00000 0.00000 0.00000 -0.00006 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 -0.00102 0.05372 0.04866 0.00000 0.00270 47 2S -0.06489 0.02775 0.02433 0.00000 0.00129 48 5 H 1S -0.00004 -0.00075 -0.00276 -0.00332 -0.00001 49 2S 0.00751 -0.00322 -0.01246 -0.01627 -0.00021 50 6 H 1S -0.00004 -0.00075 -0.00276 -0.00332 -0.00001 51 2S 0.00751 -0.00322 -0.01246 -0.01627 -0.00021 52 7 H 1S 0.00002 0.00005 0.00000 0.00000 -0.00000 53 2S 0.00147 0.00143 -0.00008 0.00000 -0.00004 54 8 H 1S -0.00016 -0.00023 0.00003 -0.00001 -0.00000 55 2S 0.00024 -0.00106 0.00105 0.00238 -0.00004 56 9 H 1S -0.00016 -0.00023 0.00003 -0.00001 -0.00000 57 2S 0.00024 -0.00106 0.00105 0.00238 -0.00004 41 42 43 44 45 41 4YY 0.00445 42 4ZZ -0.00001 0.00037 43 4XY 0.00000 0.00000 0.00243 44 4XZ 0.00000 0.00000 0.00000 0.00013 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 46 4 H 1S 0.00570 -0.00054 0.00608 0.00000 0.00000 47 2S 0.00433 -0.00007 0.00062 0.00000 0.00000 48 5 H 1S -0.00001 -0.00000 0.00004 0.00003 0.00000 49 2S -0.00050 0.00000 0.00003 0.00012 -0.00011 50 6 H 1S -0.00001 -0.00000 0.00004 0.00003 0.00000 51 2S -0.00050 0.00000 0.00003 0.00012 -0.00011 52 7 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 -0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S -0.00002 0.00001 0.00001 -0.00001 -0.00001 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00002 0.00001 0.00001 -0.00001 -0.00001 46 47 48 49 50 46 4 H 1S 0.19938 47 2S 0.06776 0.06854 48 5 H 1S -0.00002 -0.00036 0.22074 49 2S -0.00089 -0.00276 0.12512 0.19312 50 6 H 1S -0.00002 -0.00036 -0.00066 -0.01100 0.22074 51 2S -0.00089 -0.00276 -0.01100 -0.03820 0.12512 52 7 H 1S -0.00000 -0.00001 -0.00001 -0.00026 -0.00001 53 2S -0.00001 -0.00030 -0.00014 0.00045 -0.00014 54 8 H 1S 0.00000 0.00001 -0.00001 -0.00073 0.00000 55 2S -0.00001 -0.00010 -0.00095 -0.00575 0.00047 56 9 H 1S 0.00000 0.00001 0.00000 0.00038 -0.00001 57 2S -0.00001 -0.00010 0.00047 0.00523 -0.00095 51 52 53 54 55 51 2S 0.19312 52 7 H 1S -0.00026 0.21174 53 2S 0.00045 0.11015 0.14879 54 8 H 1S 0.00038 -0.00041 -0.00637 0.21077 55 2S 0.00523 -0.00577 -0.01534 0.10422 0.13840 56 9 H 1S -0.00073 -0.00041 -0.00637 -0.00042 -0.00620 57 2S -0.00575 -0.00577 -0.01534 -0.00620 -0.01883 56 57 56 9 H 1S 0.21077 57 2S 0.10422 0.13840 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.67974 3 2PX 0.70426 4 2PY 0.70578 5 2PZ 0.72268 6 3S 0.62965 7 3PX 0.28811 8 3PY 0.31870 9 3PZ 0.37362 10 4XX 0.00119 11 4YY -0.00225 12 4ZZ 0.00577 13 4XY 0.00904 14 4XZ 0.00128 15 4YZ 0.01220 16 2 C 1S 1.99193 17 2S 0.69096 18 2PX 0.61176 19 2PY 0.68921 20 2PZ 0.73728 21 3S 0.52304 22 3PX 0.17872 23 3PY 0.25334 24 3PZ 0.29979 25 4XX 0.00150 26 4YY -0.00102 27 4ZZ 0.00432 28 4XY 0.01740 29 4XZ 0.00863 30 4YZ 0.01908 31 3 O 1S 1.99249 32 2S 0.90021 33 2PX 0.80595 34 2PY 0.95408 35 2PZ 1.15891 36 3S 0.98628 37 3PX 0.41899 38 3PY 0.59482 39 3PZ 0.77517 40 4XX 0.02026 41 4YY 0.00086 42 4ZZ -0.01407 43 4XY 0.01496 44 4XZ 0.00146 45 4YZ 0.00279 46 4 H 1S 0.48199 47 2S 0.12861 48 5 H 1S 0.53823 49 2S 0.34380 50 6 H 1S 0.53823 51 2S 0.34380 52 7 H 1S 0.52619 53 2S 0.33414 54 8 H 1S 0.52494 55 2S 0.31722 56 9 H 1S 0.52494 57 2S 0.31722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081784 0.385298 -0.056953 0.007166 -0.042246 -0.042246 2 C 0.385298 4.764830 0.256272 -0.022454 0.366216 0.366216 3 O -0.056953 0.256272 8.254231 0.231011 -0.039835 -0.039835 4 H 0.007166 -0.022454 0.231011 0.403436 -0.004023 -0.004023 5 H -0.042246 0.366216 -0.039835 -0.004023 0.664109 -0.060869 6 H -0.042246 0.366216 -0.039835 -0.004023 -0.060869 0.664109 7 H 0.360312 -0.027854 0.003059 -0.000321 0.000037 0.000037 8 H 0.374248 -0.031304 0.002605 -0.000098 -0.007437 0.006079 9 H 0.374248 -0.031304 0.002605 -0.000098 0.006079 -0.007437 7 8 9 1 C 0.360312 0.374248 0.374248 2 C -0.027854 -0.031304 -0.031304 3 O 0.003059 0.002605 0.002605 4 H -0.000321 -0.000098 -0.000098 5 H 0.000037 -0.007437 0.006079 6 H 0.000037 0.006079 -0.007437 7 H 0.580828 -0.027881 -0.027881 8 H -0.027881 0.557594 -0.031649 9 H -0.027881 -0.031649 0.557594 Mulliken charges: 1 1 C -0.441610 2 C -0.025916 3 O -0.613161 4 H 0.389403 5 H 0.117968 6 H 0.117968 7 H 0.139664 8 H 0.157842 9 H 0.157842 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013737 2 C 0.210021 3 O -0.223757 Electronic spatial extent (au): = 193.5490 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0190 Y= 1.5623 Z= -0.0000 Tot= 1.5624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3396 YY= -19.7182 ZZ= -19.9404 XY= -2.4062 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6598 YY= -0.7188 ZZ= -0.9410 XY= -2.4062 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2026 YYY= -0.3112 ZZZ= -0.0000 XYY= -2.0532 XXY= 4.3940 XXZ= -0.0000 XZZ= -1.4408 YZZ= -0.2938 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.5514 YYYY= -59.9226 ZZZZ= -32.3909 XXXY= 3.9021 XXXZ= -0.0000 YYYX= 8.3819 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -34.5861 XXZZ= -31.8600 YYZZ= -14.1416 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.1393 N-N= 8.161280749088D+01 E-N=-5.251350337269D+02 KE= 1.536196331093D+02 Symmetry A' KE= 1.450091321870D+02 Symmetry A" KE= 8.610500922314D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137083 29.029328 2 O -10.228269 15.887285 3 O -10.171663 15.881656 4 O -1.008746 2.499640 5 O -0.743246 1.479433 6 O -0.605622 1.481413 7 O -0.510335 1.548016 8 O -0.459000 1.013223 9 O -0.394501 1.563723 10 O -0.378803 1.250532 11 O -0.360543 1.168212 12 O -0.325319 1.883540 13 O -0.261574 2.123815 14 V 0.076630 1.142519 15 V 0.119185 1.095182 16 V 0.157423 0.936146 17 V 0.162181 1.163109 18 V 0.175650 0.987288 19 V 0.199318 0.981303 20 V 0.213865 1.860641 21 V 0.240108 1.486519 22 V 0.528597 1.687574 23 V 0.558826 1.637637 24 V 0.562061 2.381919 25 V 0.584278 1.898201 26 V 0.670060 2.614893 27 V 0.683852 2.181617 28 V 0.808565 2.787397 29 V 0.850912 2.587103 30 V 0.874458 2.690794 31 V 0.895571 2.613253 32 V 0.908588 2.626307 33 V 0.935794 2.715846 34 V 0.992420 2.700645 35 V 1.022774 3.136446 36 V 1.026117 2.555752 37 V 1.163429 2.765750 38 V 1.376137 2.653320 39 V 1.446898 2.569945 40 V 1.484285 2.626677 41 V 1.655062 2.659192 42 V 1.746165 2.801363 43 V 1.789791 3.083484 44 V 1.925785 3.129923 45 V 1.946964 3.350689 46 V 2.036860 3.622677 47 V 2.167704 3.460119 48 V 2.221405 3.667302 49 V 2.328398 3.660725 50 V 2.382486 3.720535 51 V 2.407854 3.679592 52 V 2.493716 3.869131 53 V 2.614399 4.185508 54 V 2.839690 4.545546 55 V 3.718029 10.261961 56 V 4.172945 10.194855 57 V 4.398652 10.259127 Total kinetic energy from orbitals= 1.536196331093D+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: ethanol C2H6O Storage needed: 10059 in NPA, 13263 in NBO ( 104857105 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99945 -10.04375 2 C 1 S Val( 2S) 1.11493 -0.25739 3 C 1 S Ryd( 3S) 0.00054 1.23255 4 C 1 S Ryd( 4S) 0.00001 4.23778 5 C 1 px Val( 2p) 1.14493 -0.07184 6 C 1 px Ryd( 3p) 0.00189 0.60756 7 C 1 py Val( 2p) 1.18101 -0.07218 8 C 1 py Ryd( 3p) 0.00118 0.60513 9 C 1 pz Val( 2p) 1.24999 -0.07476 10 C 1 pz Ryd( 3p) 0.00107 0.62618 11 C 1 dxy Ryd( 3d) 0.00087 2.23920 12 C 1 dxz Ryd( 3d) 0.00010 1.81276 13 C 1 dyz Ryd( 3d) 0.00120 2.20154 14 C 1 dx2y2 Ryd( 3d) 0.00033 1.91161 15 C 1 dz2 Ryd( 3d) 0.00071 2.10376 16 C 2 S Cor( 1S) 1.99933 -10.11264 17 C 2 S Val( 2S) 1.02660 -0.24222 18 C 2 S Ryd( 3S) 0.00263 1.19578 19 C 2 S Ryd( 4S) 0.00004 4.22652 20 C 2 px Val( 2p) 0.80895 -0.06055 21 C 2 px Ryd( 3p) 0.00153 0.58149 22 C 2 py Val( 2p) 1.03665 -0.06550 23 C 2 py Ryd( 3p) 0.00220 0.58900 24 C 2 pz Val( 2p) 1.20863 -0.07539 25 C 2 pz Ryd( 3p) 0.00146 0.71817 26 C 2 dxy Ryd( 3d) 0.00172 2.29031 27 C 2 dxz Ryd( 3d) 0.00117 1.85405 28 C 2 dyz Ryd( 3d) 0.00189 2.18874 29 C 2 dx2y2 Ryd( 3d) 0.00131 2.01937 30 C 2 dz2 Ryd( 3d) 0.00092 2.13076 31 O 3 S Cor( 1S) 1.99984 -18.95387 32 O 3 S Val( 2S) 1.69444 -0.86730 33 O 3 S Ryd( 3S) 0.00159 1.42633 34 O 3 S Ryd( 4S) 0.00001 3.64240 35 O 3 px Val( 2p) 1.39998 -0.25538 36 O 3 px Ryd( 3p) 0.00208 1.16741 37 O 3 py Val( 2p) 1.68738 -0.28299 38 O 3 py Ryd( 3p) 0.00092 1.09525 39 O 3 pz Val( 2p) 1.96069 -0.27859 40 O 3 pz Ryd( 3p) 0.00199 1.01293 41 O 3 dxy Ryd( 3d) 0.00171 2.56328 42 O 3 dxz Ryd( 3d) 0.00005 1.92311 43 O 3 dyz Ryd( 3d) 0.00192 1.85387 44 O 3 dx2y2 Ryd( 3d) 0.00154 2.01193 45 O 3 dz2 Ryd( 3d) 0.00096 2.22783 46 H 4 S Val( 1S) 0.52913 0.14219 47 H 4 S Ryd( 2S) 0.00147 0.60651 48 H 5 S Val( 1S) 0.80751 0.06992 49 H 5 S Ryd( 2S) 0.00209 0.63500 50 H 6 S Val( 1S) 0.80751 0.06992 51 H 6 S Ryd( 2S) 0.00209 0.63500 52 H 7 S Val( 1S) 0.76919 0.08494 53 H 7 S Ryd( 2S) 0.00077 0.64929 54 H 8 S Val( 1S) 0.76442 0.09661 55 H 8 S Ryd( 2S) 0.00152 0.65547 56 H 9 S Val( 1S) 0.76442 0.09661 57 H 9 S Ryd( 2S) 0.00152 0.65547 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69823 1.99945 4.69087 0.00791 6.69823 C 2 -0.09503 1.99933 4.08083 0.01488 6.09503 O 3 -0.75510 1.99984 6.74249 0.01277 8.75510 H 4 0.46939 0.00000 0.52913 0.00147 0.53061 H 5 0.19040 0.00000 0.80751 0.00209 0.80960 H 6 0.19040 0.00000 0.80751 0.00209 0.80960 H 7 0.23004 0.00000 0.76919 0.00077 0.76996 H 8 0.23406 0.00000 0.76442 0.00152 0.76594 H 9 0.23406 0.00000 0.76442 0.00152 0.76594 ======================================================================= * Total * 0.00000 5.99862 19.95637 0.04502 26.00000 Natural Population -------------------------------------------------------- Core 5.99862 ( 99.9770% of 6) Valence 19.95637 ( 99.7818% of 20) Natural Minimal Basis 25.95498 ( 99.8269% of 26) Natural Rydberg Basis 0.04502 ( 0.1731% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.58) C 2 [core]2S( 1.03)2p( 3.05)3p( 0.01)3d( 0.01) O 3 [core]2S( 1.69)2p( 5.05)3d( 0.01) H 4 1S( 0.53) H 5 1S( 0.81) H 6 1S( 0.81) H 7 1S( 0.77) H 8 1S( 0.76) H 9 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 25.86635 0.13365 3 8 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99862 ( 99.977% of 6) Valence Lewis 19.86773 ( 99.339% of 20) ================== ============================ Total Lewis 25.86635 ( 99.486% of 26) ----------------------------------------------------- Valence non-Lewis 0.10834 ( 0.417% of 26) Rydberg non-Lewis 0.02531 ( 0.097% of 26) ================== ============================ Total non-Lewis 0.13365 ( 0.514% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99190) BD ( 1) C 1 - C 2 ( 50.24%) 0.7088* C 1 s( 27.77%)p 2.60( 72.19%)d 0.00( 0.04%) 0.0003 0.5268 -0.0146 0.0014 -0.6516 -0.0110 0.5451 0.0087 -0.0000 -0.0000 -0.0174 -0.0000 -0.0000 0.0034 -0.0102 ( 49.76%) 0.7054* C 2 s( 28.97%)p 2.45( 70.98%)d 0.00( 0.05%) 0.0001 0.5381 -0.0125 0.0016 0.6410 0.0002 -0.5468 -0.0016 -0.0000 0.0000 -0.0195 -0.0000 -0.0000 0.0017 -0.0089 2. (1.98559) BD ( 1) C 1 - H 7 ( 61.39%) 0.7835* C 1 s( 23.86%)p 3.19( 76.08%)d 0.00( 0.06%) -0.0000 0.4885 0.0029 -0.0005 0.7568 0.0044 0.4333 -0.0129 -0.0000 -0.0000 0.0198 -0.0000 -0.0000 0.0094 -0.0126 ( 38.61%) 0.6213* H 7 s(100.00%) 1.0000 -0.0002 3. (1.98970) BD ( 1) C 1 - H 8 ( 61.84%) 0.7864* C 1 s( 24.19%)p 3.13( 75.75%)d 0.00( 0.06%) 0.0000 0.4918 0.0042 -0.0004 -0.0270 0.0096 -0.5070 -0.0036 0.7068 -0.0087 0.0012 -0.0014 -0.0201 -0.0065 0.0126 ( 38.16%) 0.6177* H 8 s(100.00%) 1.0000 0.0018 4. (1.98970) BD ( 1) C 1 - H 9 ( 61.84%) 0.7864* C 1 s( 24.19%)p 3.13( 75.75%)d 0.00( 0.06%) 0.0000 0.4918 0.0042 -0.0004 -0.0270 0.0096 -0.5070 -0.0036 -0.7068 0.0087 0.0012 0.0014 0.0201 -0.0065 0.0126 ( 38.16%) 0.6177* H 9 s(100.00%) 1.0000 0.0018 5. (1.99616) BD ( 1) C 2 - O 3 ( 33.12%) 0.5755* C 2 s( 20.92%)p 3.77( 78.84%)d 0.01( 0.24%) 0.0001 0.4554 -0.0414 -0.0035 -0.7652 -0.0334 -0.4487 -0.0232 0.0000 -0.0000 0.0366 0.0000 0.0000 0.0213 -0.0244 ( 66.88%) 0.8178* O 3 s( 29.55%)p 2.38( 70.37%)d 0.00( 0.08%) 0.0001 0.5435 -0.0082 -0.0014 0.6876 0.0066 0.4805 -0.0017 0.0000 0.0000 0.0212 0.0000 0.0000 -0.0077 -0.0174 6. (1.98959) BD ( 1) C 2 - H 5 ( 60.24%) 0.7761* C 2 s( 25.15%)p 2.97( 74.77%)d 0.00( 0.08%) 0.0000 0.5012 0.0164 0.0002 0.0048 -0.0032 0.4982 -0.0018 0.7066 -0.0132 -0.0007 0.0025 0.0231 -0.0092 0.0137 ( 39.76%) 0.6306* H 5 s(100.00%) 1.0000 0.0055 7. (1.98959) BD ( 1) C 2 - H 6 ( 60.24%) 0.7761* C 2 s( 25.15%)p 2.97( 74.77%)d 0.00( 0.08%) 0.0000 0.5012 0.0164 0.0002 0.0048 -0.0032 0.4982 -0.0018 -0.7066 0.0132 -0.0007 -0.0025 -0.0231 -0.0092 0.0137 ( 39.76%) 0.6306* H 6 s(100.00%) 1.0000 0.0055 8. (1.98955) BD ( 1) O 3 - H 4 ( 73.59%) 0.8579* O 3 s( 19.68%)p 4.08( 80.21%)d 0.01( 0.11%) 0.0001 -0.4431 0.0218 -0.0010 0.7207 0.0338 -0.5306 0.0063 0.0000 0.0000 0.0263 0.0000 0.0000 0.0102 0.0179 ( 26.41%) 0.5139* H 4 s(100.00%) -1.0000 0.0026 9. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 10. (1.99933) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 11. (1.99984) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 12. (1.98303) LP ( 1) O 3 s( 50.80%)p 0.97( 49.14%)d 0.00( 0.06%) 0.0000 0.7126 0.0137 0.0002 -0.0756 -0.0036 -0.6968 0.0069 0.0000 0.0000 -0.0034 0.0000 0.0000 0.0240 0.0056 13. (1.96293) LP ( 2) O 3 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 0.9994 -0.0138 0.0000 -0.0005 0.0308 0.0000 0.0000 14. (0.00229) RY*( 1) C 1 s( 2.14%)p43.47( 93.08%)d 2.23( 4.78%) -0.0000 -0.0015 0.1462 -0.0047 0.0012 0.8031 0.0149 0.5345 0.0000 0.0000 -0.0555 0.0000 -0.0000 -0.2061 0.0476 15. (0.00117) RY*( 2) C 1 s( 0.00%)p 1.00( 77.12%)d 0.30( 22.88%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0216 0.8779 0.0000 -0.2663 0.3973 -0.0000 0.0000 16. (0.00038) RY*( 3) C 1 s( 39.63%)p 1.48( 58.63%)d 0.04( 1.74%) -0.0000 -0.0040 0.6294 -0.0093 -0.0178 0.3392 0.0128 -0.6861 0.0000 0.0000 -0.1297 0.0000 0.0000 0.0226 -0.0099 17. (0.00020) RY*( 4) C 1 s( 47.97%)p 0.85( 40.60%)d 0.24( 11.43%) 0.0000 0.0069 0.6686 0.1805 0.0126 -0.4658 0.0005 0.4345 -0.0000 -0.0000 -0.3102 0.0000 0.0000 -0.1345 -0.0001 18. (0.00008) RY*( 5) C 1 s( 0.00%)p 1.00( 21.34%)d 3.69( 78.66%) 19. (0.00006) RY*( 6) C 1 s( 14.53%)p 0.21( 3.03%)d 5.67( 82.44%) 20. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.62%)d60.64( 98.38%) 21. (0.00000) RY*( 8) C 1 s( 94.39%)p 0.03( 2.43%)d 0.03( 3.18%) 22. (0.00000) RY*( 9) C 1 s( 1.21%)p 1.84( 2.21%)d80.10( 96.58%) 23. (0.00000) RY*(10) C 1 s( 0.11%)p 1.72( 0.19%)d99.99( 99.70%) 24. (0.00266) RY*( 1) C 2 s( 28.70%)p 1.85( 53.02%)d 0.64( 18.29%) -0.0000 0.0155 0.5289 -0.0839 -0.0216 0.1178 -0.0354 0.7173 0.0000 0.0000 0.2727 -0.0000 -0.0000 -0.3291 0.0137 25. (0.00183) RY*( 2) C 2 s( 0.00%)p 1.00( 25.18%)d 2.97( 74.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0047 0.5017 -0.0000 0.7933 0.3449 -0.0000 0.0000 26. (0.00142) RY*( 3) C 2 s( 5.37%)p 8.88( 47.75%)d 8.72( 46.88%) 0.0000 -0.0137 0.2261 0.0491 0.0143 -0.5140 -0.0122 -0.4614 0.0000 0.0000 0.2402 -0.0000 -0.0000 -0.6370 0.0728 27. (0.00127) RY*( 4) C 2 s( 0.00%)p 1.00( 48.91%)d 1.04( 51.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0364 -0.6984 0.0000 0.1364 0.7016 -0.0000 0.0000 28. (0.00060) RY*( 5) C 2 s( 8.26%)p 6.19( 51.17%)d 4.91( 40.57%) -0.0000 0.0142 0.2835 0.0450 -0.0465 0.6472 -0.0331 -0.2993 0.0000 -0.0000 -0.4829 0.0000 0.0000 -0.3606 0.2061 29. (0.00024) RY*( 6) C 2 s( 2.99%)p12.07( 36.04%)d20.42( 60.97%) -0.0000 0.0007 0.0471 0.1663 0.0254 0.5049 0.0081 -0.3238 -0.0000 0.0000 0.7460 -0.0000 -0.0000 0.1155 -0.1997 30. (0.00004) RY*( 7) C 2 s( 60.47%)p 0.12( 7.27%)d 0.53( 32.26%) 31. (0.00000) RY*( 8) C 2 s( 90.99%)p 0.05( 4.95%)d 0.04( 4.06%) 32. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 26.02%)d 2.84( 73.98%) 33. (0.00000) RY*(10) C 2 s( 3.05%)p 0.10( 0.31%)d31.72( 96.64%) 34. (0.00172) RY*( 1) O 3 s( 0.00%)p 1.00( 94.05%)d 0.06( 5.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.9698 0.0000 0.1667 0.1781 0.0000 0.0000 35. (0.00155) RY*( 2) O 3 s( 23.53%)p 2.64( 62.22%)d 0.61( 14.25%) 0.0000 -0.0004 0.4851 -0.0009 -0.0014 -0.4144 0.0072 0.6712 0.0000 0.0000 0.2130 0.0000 0.0000 -0.3027 0.0741 36. (0.00022) RY*( 3) O 3 s( 51.91%)p 0.86( 44.85%)d 0.06( 3.25%) -0.0000 -0.0028 0.7162 0.0780 0.0058 -0.2888 0.0103 -0.6041 0.0000 0.0000 -0.0598 0.0000 0.0000 0.1369 -0.1006 37. (0.00002) RY*( 4) O 3 s( 16.57%)p 3.96( 65.60%)d 1.08( 17.83%) 38. (0.00000) RY*( 5) O 3 s( 99.56%)p 0.00( 0.32%)d 0.00( 0.13%) 39. (0.00001) RY*( 6) O 3 s( 6.35%)p 2.12( 13.48%)d12.63( 80.17%) 40. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 2.87%)d33.85( 97.13%) 41. (0.00001) RY*( 8) O 3 s( 0.00%)p 1.00( 3.18%)d30.48( 96.82%) 42. (0.00001) RY*( 9) O 3 s( 0.70%)p14.02( 9.76%)d99.99( 89.54%) 43. (0.00000) RY*(10) O 3 s( 1.37%)p 2.97( 4.06%)d69.26( 94.57%) 44. (0.00148) RY*( 1) H 4 s(100.00%) 0.0026 1.0000 45. (0.00211) RY*( 1) H 5 s(100.00%) -0.0055 1.0000 46. (0.00211) RY*( 1) H 6 s(100.00%) -0.0055 1.0000 47. (0.00077) RY*( 1) H 7 s(100.00%) 0.0002 1.0000 48. (0.00152) RY*( 1) H 8 s(100.00%) -0.0018 1.0000 49. (0.00152) RY*( 1) H 9 s(100.00%) -0.0018 1.0000 50. (0.01230) BD*( 1) C 1 - C 2 ( 49.76%) 0.7054* C 1 s( 27.77%)p 2.60( 72.19%)d 0.00( 0.04%) -0.0003 -0.5268 0.0146 -0.0014 0.6516 0.0110 -0.5451 -0.0087 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0034 0.0102 ( 50.24%) -0.7088* C 2 s( 28.97%)p 2.45( 70.98%)d 0.00( 0.05%) -0.0001 -0.5381 0.0125 -0.0016 -0.6410 -0.0002 0.5468 0.0016 0.0000 -0.0000 0.0195 0.0000 0.0000 -0.0017 0.0089 51. (0.00425) BD*( 1) C 1 - H 7 ( 38.61%) 0.6213* C 1 s( 23.86%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0000 -0.4885 -0.0029 0.0005 -0.7568 -0.0044 -0.4333 0.0129 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0094 0.0126 ( 61.39%) -0.7835* H 7 s(100.00%) -1.0000 0.0002 52. (0.00831) BD*( 1) C 1 - H 8 ( 38.16%) 0.6177* C 1 s( 24.19%)p 3.13( 75.75%)d 0.00( 0.06%) -0.0000 -0.4918 -0.0042 0.0004 0.0270 -0.0096 0.5070 0.0036 -0.7068 0.0087 -0.0012 0.0014 0.0201 0.0065 -0.0126 ( 61.84%) -0.7864* H 8 s(100.00%) -1.0000 -0.0018 53. (0.00831) BD*( 1) C 1 - H 9 ( 38.16%) 0.6177* C 1 s( 24.19%)p 3.13( 75.75%)d 0.00( 0.06%) -0.0000 -0.4918 -0.0042 0.0004 0.0270 -0.0096 0.5070 0.0036 0.7068 -0.0087 -0.0012 -0.0014 -0.0201 0.0065 -0.0126 ( 61.84%) -0.7864* H 9 s(100.00%) -1.0000 -0.0018 54. (0.01566) BD*( 1) C 2 - O 3 ( 66.88%) 0.8178* C 2 s( 20.92%)p 3.77( 78.84%)d 0.01( 0.24%) 0.0001 0.4554 -0.0414 -0.0035 -0.7652 -0.0334 -0.4487 -0.0232 0.0000 -0.0000 0.0366 0.0000 0.0000 0.0213 -0.0244 ( 33.12%) -0.5755* O 3 s( 29.55%)p 2.38( 70.37%)d 0.00( 0.08%) 0.0001 0.5435 -0.0082 -0.0014 0.6876 0.0066 0.4805 -0.0017 0.0000 0.0000 0.0212 0.0000 0.0000 -0.0077 -0.0174 55. (0.02720) BD*( 1) C 2 - H 5 ( 39.76%) 0.6306* C 2 s( 25.15%)p 2.97( 74.77%)d 0.00( 0.08%) -0.0000 -0.5012 -0.0164 -0.0002 -0.0048 0.0032 -0.4982 0.0018 -0.7066 0.0132 0.0007 -0.0025 -0.0231 0.0092 -0.0137 ( 60.24%) -0.7761* H 5 s(100.00%) -1.0000 -0.0055 56. (0.02720) BD*( 1) C 2 - H 6 ( 39.76%) 0.6306* C 2 s( 25.15%)p 2.97( 74.77%)d 0.00( 0.08%) -0.0000 -0.5012 -0.0164 -0.0002 -0.0048 0.0032 -0.4982 0.0018 0.7066 -0.0132 0.0007 0.0025 0.0231 0.0092 -0.0137 ( 60.24%) -0.7761* H 6 s(100.00%) -1.0000 -0.0055 57. (0.00510) BD*( 1) O 3 - H 4 ( 26.41%) 0.5139* O 3 s( 19.68%)p 4.08( 80.21%)d 0.01( 0.11%) -0.0001 0.4431 -0.0218 0.0010 -0.7207 -0.0338 0.5306 -0.0063 -0.0000 -0.0000 -0.0263 -0.0000 -0.0000 -0.0102 -0.0179 ( 73.59%) -0.8579* H 4 s(100.00%) 1.0000 -0.0026 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 90.0 140.5 -- -- -- 90.0 319.5 1.0 5. BD ( 1) C 2 - O 3 90.0 212.7 90.0 210.6 2.2 90.0 34.6 1.9 6. BD ( 1) C 2 - H 5 36.4 85.5 35.6 89.8 2.7 -- -- -- 7. BD ( 1) C 2 - H 6 143.6 85.5 144.4 89.8 2.7 -- -- -- 8. BD ( 1) O 3 - H 4 90.0 140.6 90.0 145.2 4.6 -- -- -- 12. LP ( 1) O 3 -- -- 90.0 263.4 -- -- -- -- 13. LP ( 2) O 3 -- -- 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 / 35. RY*( 2) O 3 0.92 1.86 0.037 1. BD ( 1) C 1 - C 2 / 57. BD*( 1) O 3 - H 4 1.92 1.04 0.040 2. BD ( 1) C 1 - H 7 / 54. BD*( 1) C 2 - O 3 3.86 0.80 0.049 3. BD ( 1) C 1 - H 8 / 54. BD*( 1) C 2 - O 3 0.51 0.79 0.018 3. BD ( 1) C 1 - H 8 / 56. BD*( 1) C 2 - H 6 2.62 0.93 0.044 4. BD ( 1) C 1 - H 9 / 54. BD*( 1) C 2 - O 3 0.51 0.79 0.018 4. BD ( 1) C 1 - H 9 / 55. BD*( 1) C 2 - H 5 2.62 0.93 0.044 5. BD ( 1) C 2 - O 3 / 51. BD*( 1) C 1 - H 7 1.44 1.25 0.038 6. BD ( 1) C 2 - H 5 / 15. RY*( 2) C 1 0.52 1.49 0.025 6. BD ( 1) C 2 - H 5 / 34. RY*( 1) O 3 0.71 1.53 0.030 6. BD ( 1) C 2 - H 5 / 53. BD*( 1) C 1 - H 9 2.87 0.96 0.047 7. BD ( 1) C 2 - H 6 / 15. RY*( 2) C 1 0.52 1.49 0.025 7. BD ( 1) C 2 - H 6 / 34. RY*( 1) O 3 0.71 1.53 0.030 7. BD ( 1) C 2 - H 6 / 52. BD*( 1) C 1 - H 8 2.87 0.96 0.047 8. BD ( 1) O 3 - H 4 / 26. RY*( 3) C 2 1.01 2.01 0.040 8. BD ( 1) O 3 - H 4 / 50. BD*( 1) C 1 - C 2 2.83 1.09 0.050 9. CR ( 1) C 1 / 24. RY*( 1) C 2 0.57 11.10 0.071 10. CR ( 1) C 2 / 16. RY*( 3) C 1 1.10 10.97 0.098 10. CR ( 1) C 2 / 54. BD*( 1) C 2 - O 3 1.10 10.42 0.096 11. CR ( 1) O 3 / 24. RY*( 1) C 2 0.95 20.01 0.123 11. CR ( 1) O 3 / 28. RY*( 5) C 2 0.66 20.25 0.103 12. LP ( 1) O 3 / 24. RY*( 1) C 2 2.22 1.65 0.054 12. LP ( 1) O 3 / 50. BD*( 1) C 1 - C 2 1.05 0.99 0.029 12. LP ( 1) O 3 / 55. BD*( 1) C 2 - H 5 1.09 1.04 0.030 12. LP ( 1) O 3 / 56. BD*( 1) C 2 - H 6 1.09 1.04 0.030 13. LP ( 2) O 3 / 25. RY*( 2) C 2 1.38 1.86 0.046 13. LP ( 2) O 3 / 55. BD*( 1) C 2 - H 5 6.13 0.73 0.060 13. LP ( 2) O 3 / 56. BD*( 1) C 2 - H 6 6.13 0.73 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6O) 1. BD ( 1) C 1 - C 2 1.99190 -0.59834 57(v),35(v) 2. BD ( 1) C 1 - H 7 1.98559 -0.49065 54(v) 3. BD ( 1) C 1 - H 8 1.98970 -0.48603 56(v),54(v) 4. BD ( 1) C 1 - H 9 1.98970 -0.48603 55(v),54(v) 5. BD ( 1) C 2 - O 3 1.99616 -0.79096 51(v) 6. BD ( 1) C 2 - H 5 1.98959 -0.50063 53(v),34(v),15(v) 7. BD ( 1) C 2 - H 6 1.98959 -0.50063 52(v),34(v),15(v) 8. BD ( 1) O 3 - H 4 1.98955 -0.68966 50(v),26(v) 9. CR ( 1) C 1 1.99945 -10.04350 24(v) 10. CR ( 1) C 2 1.99933 -10.11256 54(g),16(v) 11. CR ( 1) O 3 1.99984 -18.95394 24(v),28(v) 12. LP ( 1) O 3 1.98303 -0.59041 24(v),55(v),56(v),50(v) 13. LP ( 2) O 3 1.96293 -0.28038 55(v),56(v),25(v) 14. RY*( 1) C 1 0.00229 0.76471 15. RY*( 2) C 1 0.00117 0.98633 16. RY*( 3) C 1 0.00038 0.85894 17. RY*( 4) C 1 0.00020 1.14954 18. RY*( 5) C 1 0.00008 1.77960 19. RY*( 6) C 1 0.00006 2.14517 20. RY*( 7) C 1 0.00000 1.87069 21. RY*( 8) C 1 0.00000 3.96268 22. RY*( 9) C 1 0.00000 1.96576 23. RY*( 10) C 1 0.00000 2.07652 24. RY*( 1) C 2 0.00266 1.05613 25. RY*( 2) C 2 0.00183 1.58336 26. RY*( 3) C 2 0.00142 1.32109 27. RY*( 4) C 2 0.00127 1.58201 28. RY*( 5) C 2 0.00060 1.29294 29. RY*( 6) C 2 0.00024 1.71176 30. RY*( 7) C 2 0.00004 1.66631 31. RY*( 8) C 2 0.00000 3.86615 32. RY*( 9) C 2 0.00000 1.59079 33. RY*( 10) C 2 0.00000 2.09525 34. RY*( 1) O 3 0.00172 1.03402 35. RY*( 2) O 3 0.00155 1.25839 36. RY*( 3) O 3 0.00022 1.52639 37. RY*( 4) O 3 0.00002 1.33443 38. RY*( 5) O 3 0.00000 3.65341 39. RY*( 6) O 3 0.00001 2.30301 40. RY*( 7) O 3 0.00000 1.92433 41. RY*( 8) O 3 0.00001 1.83334 42. RY*( 9) O 3 0.00001 1.95105 43. RY*( 10) O 3 0.00000 2.10509 44. RY*( 1) H 4 0.00148 0.60478 45. RY*( 1) H 5 0.00211 0.63188 46. RY*( 1) H 6 0.00211 0.63188 47. RY*( 1) H 7 0.00077 0.64939 48. RY*( 1) H 8 0.00152 0.65439 49. RY*( 1) H 9 0.00152 0.65439 50. BD*( 1) C 1 - C 2 0.01230 0.40277 51. BD*( 1) C 1 - H 7 0.00425 0.45640 52. BD*( 1) C 1 - H 8 0.00831 0.46381 53. BD*( 1) C 1 - H 9 0.00831 0.46381 54. BD*( 1) C 2 - O 3 0.01566 0.30596 55. BD*( 1) C 2 - H 5 0.02720 0.44623 56. BD*( 1) C 2 - H 6 0.02720 0.44623 57. BD*( 1) O 3 - H 4 0.00510 0.44177 ------------------------------- Total Lewis 25.86635 ( 99.4859%) Valence non-Lewis 0.10834 ( 0.4167%) Rydberg non-Lewis 0.02531 ( 0.0974%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C2H6O1\CESCHWARZ\16-Jun-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ ethanol C2H6O\\0,1\C\C,1,1.519570645\O,2,1.424963488,1,107.7667808\H,3 ,0.96902637,2,107.8859176,1,180.,0\H,2,1.102630142,1,109.9027168,3,121 .1310063,0\H,2,1.102630142,1,109.9027168,3,-121.1310063,0\H,1,1.095676 325,2,110.6721972,3,180.,0\H,1,1.094981509,2,110.3654084,3,-59.7581061 7,0\H,1,1.094981509,2,110.3654084,3,59.75810617,0\\Version=ES64L-G16Re vC.01\State=1-A'\HF=-155.0337993\RMSD=2.095e-09\Dipole=-0.4695515,0.,0 .3967059\Quadrupole=-1.5750343,-0.6995747,2.274609,0.,0.5264295,0.\PG= CS [SG(C2H2O1),X(H4)]\\@ The archive entry for this job was punched. IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:17:25 2020.