Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61839/Gau-464369.inp" -scrdir="/scratch/webmo-1704971/61839/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 464370. 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 14-Aug-2023 ****************************************** ----------------------------------------------------------------- #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; ------------------ C2H5O(-1)-Ethoxide ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.57219 B2 1.31239 B3 1.15941 B4 1.15941 B5 1.10123 B6 1.10123 B7 1.10821 A1 114.30347 A2 103.00615 A3 103.00615 A4 109.3366 A5 109.3366 A6 113.94702 D1 127.92158 D2 -127.92158 D3 -58.38289 D4 58.38289 D5 180. 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 1.572192 3 8 0 1.196088 0.000000 2.112333 4 1 0 -0.694270 0.891137 1.833123 5 1 0 -0.694270 -0.891137 1.833123 6 1 0 0.544743 0.884875 -0.364636 7 1 0 0.544743 -0.884875 -0.364636 8 1 0 -1.012812 0.000000 -0.449811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572192 0.000000 3 O 2.427463 1.312394 0.000000 4 H 2.153248 1.159406 2.108444 0.000000 5 H 2.153248 1.159406 2.108444 1.782274 0.000000 6 H 1.101230 2.197966 2.709729 2.522962 3.085372 7 H 1.101230 2.197966 2.709729 3.085372 2.522962 8 H 1.108205 2.261479 3.382872 2.471312 2.471312 6 7 8 6 H 0.000000 7 H 1.769750 0.000000 8 H 1.793387 1.793387 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972643 -0.701356 0.000000 2 6 0 -0.000000 0.533858 0.000000 3 8 0 -1.273883 0.218263 0.000000 4 1 0 0.384037 1.168375 0.891137 5 1 0 0.384037 1.168375 -0.891137 6 1 0 0.770242 -1.324845 0.884875 7 1 0 0.770242 -1.324845 -0.884875 8 1 0 2.046650 -0.428176 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 38.3191181 9.6582457 8.5430155 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 **** There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 74.0544210298 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 55 RedAO= T EigKep= 6.47D-03 NBF= 39 16 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2068275. 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) = -154.397511624 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0082 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.77389 -9.98245 -9.96427 -0.66356 -0.49379 Alpha occ. eigenvalues -- -0.33856 -0.21549 -0.20145 -0.13884 -0.12431 Alpha occ. eigenvalues -- -0.08968 0.06696 0.06928 Alpha virt. eigenvalues -- 0.29973 0.34566 0.35478 0.35628 0.40765 Alpha virt. eigenvalues -- 0.45863 0.49770 0.76382 0.76964 0.80746 Alpha virt. eigenvalues -- 0.87584 0.89345 0.90913 1.04594 1.05125 Alpha virt. eigenvalues -- 1.09649 1.10265 1.12866 1.16893 1.24551 Alpha virt. eigenvalues -- 1.33898 1.34474 1.59582 1.70768 1.74199 Alpha virt. eigenvalues -- 1.83214 1.99869 2.08518 2.12492 2.17062 Alpha virt. eigenvalues -- 2.25639 2.41189 2.41391 2.47888 2.50136 Alpha virt. eigenvalues -- 2.71268 2.82412 2.96763 3.16074 3.99293 Alpha virt. eigenvalues -- 4.36568 4.61584 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.77389 -9.98245 -9.96427 -0.66356 -0.49379 1 1 C 1S 0.00001 0.00427 0.99291 -0.03591 -0.18123 2 2S 0.00012 -0.00008 0.04983 0.06589 0.35092 3 2PX -0.00005 0.00007 0.00035 -0.02721 0.01441 4 2PY 0.00001 -0.00008 -0.00048 0.02027 -0.00585 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00018 0.00489 -0.01656 0.04778 0.30549 7 3PX 0.00012 -0.00137 0.00047 -0.00889 0.02441 8 3PY -0.00018 0.00199 -0.00028 0.00264 -0.01133 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 -0.00030 -0.00917 0.00300 -0.00092 11 4YY -0.00002 -0.00034 -0.00924 0.00245 -0.00098 12 4ZZ 0.00004 -0.00018 -0.00912 -0.00085 0.00121 13 4XY 0.00002 0.00017 0.00012 -0.00470 0.00279 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 0.99310 -0.00451 -0.11945 -0.05011 17 2S 0.00053 0.04849 -0.00052 0.23159 0.09626 18 2PX -0.00027 0.00022 -0.00001 -0.13221 0.14380 19 2PY -0.00008 -0.00007 0.00007 -0.04235 -0.04216 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00187 -0.01575 0.00402 0.12309 0.08980 22 3PX 0.00162 -0.00237 0.00140 0.00354 0.03854 23 3PY 0.00032 0.00081 -0.00160 0.00507 -0.01174 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00027 -0.00841 -0.00019 0.01861 -0.00885 26 4YY -0.00002 -0.00890 -0.00022 -0.01117 0.00820 27 4ZZ -0.00001 -0.00881 -0.00011 -0.01311 0.00111 28 4XY -0.00009 0.00019 0.00008 0.00997 -0.01153 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 0.99286 -0.00017 -0.00003 -0.18536 0.07041 32 2S 0.02598 -0.00033 -0.00015 0.40037 -0.15288 33 2PX 0.00087 -0.00013 -0.00004 0.13193 -0.01143 34 2PY 0.00022 -0.00002 0.00002 0.03052 -0.01769 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01105 0.00196 0.00033 0.38998 -0.17370 37 3PX 0.00076 0.00004 0.00010 0.04325 -0.00037 38 3PY 0.00019 -0.00018 0.00008 0.00908 -0.00403 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00763 -0.00056 -0.00002 0.00930 0.00320 41 4YY -0.00775 -0.00021 -0.00003 -0.00693 0.00245 42 4ZZ -0.00777 -0.00011 -0.00020 -0.00808 0.00266 43 4XY 0.00003 -0.00013 -0.00003 0.00456 -0.00119 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 0.00004 0.00005 -0.00016 0.03747 0.03767 47 2S -0.00009 0.00266 0.00001 0.00221 0.01272 48 5 H 1S 0.00004 0.00005 -0.00016 0.03747 0.03767 49 2S -0.00009 0.00266 0.00001 0.00221 0.01272 50 6 H 1S 0.00003 -0.00021 -0.00008 0.01752 0.12268 51 2S -0.00001 0.00010 0.00279 0.00515 0.04137 52 7 H 1S 0.00003 -0.00021 -0.00008 0.01752 0.12268 53 2S -0.00001 0.00010 0.00279 0.00515 0.04137 54 8 H 1S 0.00004 -0.00018 -0.00013 0.01407 0.12797 55 2S -0.00017 -0.00007 0.00266 0.00241 0.04187 6 7 8 9 10 O O O O O Eigenvalues -- -0.33856 -0.21549 -0.20145 -0.13884 -0.12431 1 1 C 1S 0.05824 0.00000 0.00351 -0.02350 0.00000 2 2S -0.11848 0.00000 -0.00983 0.04714 0.00000 3 2PX -0.06913 0.00000 0.39028 -0.06420 0.00000 4 2PY 0.17739 0.00000 0.12737 0.35578 0.00000 5 2PZ 0.00000 0.35647 0.00000 0.00000 -0.24948 6 3S -0.11625 0.00000 -0.02531 0.10840 0.00000 7 3PX -0.03537 0.00000 0.15501 -0.06830 0.00000 8 3PY 0.07222 0.00000 0.04446 0.19947 0.00000 9 3PZ 0.00000 0.16928 0.00000 0.00000 -0.10480 10 4XX -0.00024 0.00000 0.02288 0.01200 0.00000 11 4YY 0.00805 0.00000 -0.00901 -0.00675 0.00000 12 4ZZ -0.00705 0.00000 -0.01197 -0.01455 0.00000 13 4XY -0.01004 0.00000 0.00713 -0.00686 0.00000 14 4XZ 0.00000 -0.00678 0.00000 0.00000 -0.00265 15 4YZ 0.00000 -0.01590 0.00000 0.00000 0.02613 16 2 C 1S -0.13753 0.00000 0.02802 -0.00021 0.00000 17 2S 0.28674 0.00000 -0.06305 0.00642 0.00000 18 2PX 0.15571 0.00000 0.00763 0.11659 0.00000 19 2PY 0.11921 0.00000 0.14987 -0.35485 0.00000 20 2PZ 0.00000 0.24894 0.00000 0.00000 0.34296 21 3S 0.24442 0.00000 -0.07137 -0.03272 0.00000 22 3PX 0.07201 0.00000 0.00321 0.04608 0.00000 23 3PY 0.05119 0.00000 0.04670 -0.14194 0.00000 24 3PZ 0.00000 0.07728 0.00000 0.00000 0.15565 25 4XX -0.01782 0.00000 0.01096 0.00474 0.00000 26 4YY -0.00322 0.00000 -0.00749 0.00069 0.00000 27 4ZZ 0.00785 0.00000 0.00320 -0.01129 0.00000 28 4XY 0.00343 0.00000 0.00139 -0.00901 0.00000 29 4XZ 0.00000 0.00922 0.00000 0.00000 0.00279 30 4YZ 0.00000 0.00261 0.00000 0.00000 0.02007 31 3 O 1S 0.07590 0.00000 -0.03801 -0.01018 0.00000 32 2S -0.16555 0.00000 0.07569 0.01753 0.00000 33 2PX 0.04853 0.00000 -0.09546 0.01697 0.00000 34 2PY 0.03487 0.00000 0.05802 -0.17854 0.00000 35 2PZ 0.00000 0.09654 0.00000 0.00000 0.18340 36 3S -0.21400 0.00000 0.15552 0.05459 0.00000 37 3PX 0.03674 0.00000 -0.04924 0.01768 0.00000 38 3PY 0.01902 0.00000 0.03637 -0.10281 0.00000 39 3PZ 0.00000 0.05520 0.00000 0.00000 0.10978 40 4XX 0.01034 0.00000 -0.01156 0.00299 0.00000 41 4YY 0.00319 0.00000 -0.00226 -0.00772 0.00000 42 4ZZ 0.00221 0.00000 -0.00316 -0.00229 0.00000 43 4XY 0.00477 0.00000 0.00427 -0.01194 0.00000 44 4XZ 0.00000 0.00844 0.00000 0.00000 0.01266 45 4YZ 0.00000 0.00144 0.00000 0.00000 0.00414 46 4 H 1S 0.15168 0.10729 0.02341 -0.10056 0.17416 47 2S 0.08563 0.11225 0.03719 -0.11648 0.20091 48 5 H 1S 0.15168 -0.10729 0.02341 -0.10056 -0.17416 49 2S 0.08563 -0.11225 0.03719 -0.11648 -0.20091 50 6 H 1S -0.09331 0.18235 -0.09767 -0.11495 -0.15891 51 2S -0.05787 0.16597 -0.09309 -0.12971 -0.18205 52 7 H 1S -0.09331 -0.18235 -0.09767 -0.11495 0.15891 53 2S -0.05787 -0.16597 -0.09309 -0.12971 0.18205 54 8 H 1S -0.06130 0.00000 0.27176 0.05264 0.00000 55 2S -0.03367 0.00000 0.29071 0.06209 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.08968 0.06696 0.06928 0.29973 0.34566 1 1 C 1S 0.00649 -0.05391 0.00000 -0.11894 0.08940 2 2S -0.01094 0.09782 0.00000 0.10824 -0.06576 3 2PX 0.10788 -0.13077 0.00000 0.17894 0.14519 4 2PY -0.01223 0.15195 0.00000 -0.15069 0.14752 5 2PZ 0.00000 0.00000 -0.00192 0.00000 0.00000 6 3S -0.03184 0.45215 0.00000 1.96624 -1.63878 7 3PX 0.06415 -0.02000 0.00000 0.34318 0.61739 8 3PY -0.04197 0.19508 0.00000 -0.54481 0.09829 9 3PZ 0.00000 0.00000 -0.12429 0.00000 0.00000 10 4XX 0.01384 -0.00957 0.00000 -0.01108 0.00362 11 4YY -0.00799 0.00126 0.00000 -0.00868 0.01354 12 4ZZ -0.00287 -0.00091 0.00000 -0.01837 0.00543 13 4XY 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52 7 H 1S -0.00786 0.21245 53 2S -0.02882 0.12753 0.22795 54 8 H 1S -0.00690 -0.00046 -0.00690 0.21261 55 2S -0.01400 -0.00884 -0.01400 0.14399 0.31497 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.69228 3 2PX 0.68120 4 2PY 0.70397 5 2PZ 0.68337 6 3S 0.61226 7 3PX 0.29784 8 3PY 0.36502 9 3PZ 0.35045 10 4XX 0.00526 11 4YY -0.00273 12 4ZZ 0.00447 13 4XY 0.00437 14 4XZ 0.00103 15 4YZ 0.01375 16 2 C 1S 1.99203 17 2S 0.68964 18 2PX 0.67784 19 2PY 0.64104 20 2PZ 0.65505 21 3S 0.46840 22 3PX 0.14453 23 3PY 0.25120 24 3PZ 0.26768 25 4XX 0.00993 26 4YY -0.00848 27 4ZZ -0.00371 28 4XY 0.02769 29 4XZ 0.02300 30 4YZ 0.01290 31 3 O 1S 1.99270 32 2S 0.87289 33 2PX 0.83173 34 2PY 1.01453 35 2PZ 1.03700 36 3S 1.07954 37 3PX 0.47539 38 3PY 0.71957 39 3PZ 0.73593 40 4XX -0.00015 41 4YY -0.01651 42 4ZZ -0.01761 43 4XY 0.00519 44 4XZ 0.00465 45 4YZ 0.00035 46 4 H 1S 0.53597 47 2S 0.55123 48 5 H 1S 0.53597 49 2S 0.55123 50 6 H 1S 0.52974 51 2S 0.39914 52 7 H 1S 0.52974 53 2S 0.39914 54 8 H 1S 0.52996 55 2S 0.44936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.612435 0.267610 -0.102464 -0.103606 -0.103606 0.319795 2 C 0.267610 4.648871 0.478450 0.248834 0.248834 -0.020829 3 O -0.102464 0.478450 8.458167 -0.062648 -0.062648 0.010211 4 H -0.103606 0.248834 -0.062648 1.119375 -0.127095 -0.013012 5 H -0.103606 0.248834 -0.062648 -0.127095 1.119375 0.012445 6 H 0.319795 -0.020829 0.010211 -0.013012 0.012445 0.695453 7 H 0.319795 -0.020829 0.010211 0.012445 -0.013012 -0.044988 8 H 0.194610 -0.002204 0.005932 0.012906 0.012906 -0.030192 7 8 1 C 0.319795 0.194610 2 C -0.020829 -0.002204 3 O 0.010211 0.005932 4 H 0.012445 0.012906 5 H -0.013012 0.012906 6 H -0.044988 -0.030192 7 H 0.695453 -0.030192 8 H -0.030192 0.815553 Mulliken charges: 1 1 C -0.404569 2 C 0.151262 3 O -0.735210 4 H -0.087199 5 H -0.087199 6 H 0.071116 7 H 0.071116 8 H 0.020681 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241655 2 C -0.023135 3 O -0.735210 Electronic spatial extent (au): = 197.4276 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9670 Y= -1.1898 Z= 0.0000 Tot= 3.1967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5446 YY= -24.7536 ZZ= -23.1664 XY= 1.3126 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3897 YY= 1.4013 ZZ= 2.9885 XY= 1.3126 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1309 YYY= -1.7017 ZZZ= -0.0000 XYY= -3.9739 XXY= -0.2713 XXZ= -0.0000 XZZ= -2.6503 YZZ= -1.9867 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.3203 YYYY= -93.4537 ZZZZ= -42.0835 XXXY= 26.4436 XXXZ= -0.0000 YYYX= 21.8075 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -41.9450 XXZZ= -32.1059 YYZZ= -23.7145 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 6.3771 N-N= 7.405442102982D+01 E-N=-5.158152171953D+02 KE= 1.531441092306D+02 Symmetry A' KE= 1.451994121243D+02 Symmetry A" KE= 7.944697106302D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.773890 29.032740 2 O -9.982448 15.890962 3 O -9.964270 15.882760 4 O -0.663563 2.412144 5 O -0.493794 1.442724 6 O -0.338560 1.413529 7 O -0.215489 0.902490 8 O -0.201446 1.048838 9 O -0.138843 1.212070 10 O -0.124311 1.091005 11 O -0.089679 2.156840 12 O 0.066963 2.107099 13 O 0.069284 1.978853 14 V 0.299726 0.996824 15 V 0.345656 1.056711 16 V 0.354776 0.893573 17 V 0.356282 0.972369 18 V 0.407651 1.207595 19 V 0.458634 1.476299 20 V 0.497705 1.614684 21 V 0.763820 1.842105 22 V 0.769640 1.633284 23 V 0.807460 2.099016 24 V 0.875844 2.391863 25 V 0.893451 3.055796 26 V 0.909125 2.129899 27 V 1.045941 2.556204 28 V 1.051254 2.486684 29 V 1.096490 2.668248 30 V 1.102654 2.531788 31 V 1.128659 2.800415 32 V 1.168926 2.660086 33 V 1.245506 2.148296 34 V 1.338977 3.393046 35 V 1.344742 3.437860 36 V 1.595823 2.393818 37 V 1.707677 2.567892 38 V 1.741993 2.609775 39 V 1.832141 2.707286 40 V 1.998686 3.095695 41 V 2.085176 2.856364 42 V 2.124921 3.043282 43 V 2.170622 3.155801 44 V 2.256393 3.151523 45 V 2.411889 3.459945 46 V 2.413915 3.509771 47 V 2.478877 4.043279 48 V 2.501356 3.540684 49 V 2.712681 3.977283 50 V 2.824123 3.773500 51 V 2.967632 4.072990 52 V 3.160737 4.760524 53 V 3.992927 10.166955 54 V 4.365679 10.135959 55 V 4.615840 10.257373 Total kinetic energy from orbitals= 1.531441092306D+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: C2H5O(-1)-Ethoxide Storage needed: 9379 in NPA, 12344 in NBO ( 104857200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99945 -9.83951 2 C 1 S Val( 2S) 1.14629 -0.05746 3 C 1 S Ryd( 3S) 0.00056 1.41973 4 C 1 S Ryd( 4S) 0.00001 4.42013 5 C 1 px Val( 2p) 1.15559 0.13730 6 C 1 px Ryd( 3p) 0.00136 0.83277 7 C 1 py Val( 2p) 1.18195 0.12979 8 C 1 py Ryd( 3p) 0.00169 0.77474 9 C 1 pz Val( 2p) 1.20462 0.13331 10 C 1 pz Ryd( 3p) 0.00115 0.81799 11 C 1 dxy Ryd( 3d) 0.00037 2.31184 12 C 1 dxz Ryd( 3d) 0.00008 2.04349 13 C 1 dyz Ryd( 3d) 0.00149 2.36385 14 C 1 dx2y2 Ryd( 3d) 0.00106 2.22537 15 C 1 dz2 Ryd( 3d) 0.00053 2.28259 16 C 2 S Cor( 1S) 1.99949 -9.86831 17 C 2 S Val( 2S) 0.97061 0.02546 18 C 2 S Ryd( 3S) 0.00671 1.44970 19 C 2 S Ryd( 4S) 0.00004 4.42355 20 C 2 px Val( 2p) 0.83686 0.22145 21 C 2 px Ryd( 3p) 0.01399 0.87126 22 C 2 py Val( 2p) 1.02940 0.18611 23 C 2 py Ryd( 3p) 0.00270 0.85660 24 C 2 pz Val( 2p) 1.13059 0.17477 25 C 2 pz Ryd( 3p) 0.00264 0.93643 26 C 2 dxy Ryd( 3d) 0.00295 2.46536 27 C 2 dxz Ryd( 3d) 0.00296 2.27239 28 C 2 dyz Ryd( 3d) 0.00120 2.28282 29 C 2 dx2y2 Ryd( 3d) 0.00149 2.38920 30 C 2 dz2 Ryd( 3d) 0.00067 2.34779 31 O 3 S Cor( 1S) 1.99985 -18.54145 32 O 3 S Val( 2S) 1.72624 -0.55378 33 O 3 S Ryd( 3S) 0.00215 1.58815 34 O 3 S Ryd( 4S) 0.00000 3.75307 35 O 3 px Val( 2p) 1.53453 0.05089 36 O 3 px Ryd( 3p) 0.00064 1.44406 37 O 3 py Val( 2p) 1.80775 0.07744 38 O 3 py Ryd( 3p) 0.00169 1.34065 39 O 3 pz Val( 2p) 1.83574 0.07881 40 O 3 pz Ryd( 3p) 0.00183 1.35054 41 O 3 dxy Ryd( 3d) 0.00130 2.48297 42 O 3 dxz Ryd( 3d) 0.00134 2.38832 43 O 3 dyz Ryd( 3d) 0.00007 2.17710 44 O 3 dx2y2 Ryd( 3d) 0.00093 2.73331 45 O 3 dz2 Ryd( 3d) 0.00024 2.40450 46 H 4 S Val( 1S) 0.94736 0.22395 47 H 4 S Ryd( 2S) 0.00789 0.91943 48 H 5 S Val( 1S) 0.94736 0.22395 49 H 5 S Ryd( 2S) 0.00789 0.91943 50 H 6 S Val( 1S) 0.81264 0.26013 51 H 6 S Ryd( 2S) 0.00426 0.84401 52 H 7 S Val( 1S) 0.81264 0.26013 53 H 7 S Ryd( 2S) 0.00426 0.84401 54 H 8 S Val( 1S) 0.83683 0.23461 55 H 8 S Ryd( 2S) 0.00605 0.83722 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69622 1.99945 4.68847 0.00830 6.69622 C 2 -0.00230 1.99949 3.96746 0.03534 6.00230 O 3 -0.91432 1.99985 6.90426 0.01020 8.91432 H 4 0.04475 0.00000 0.94736 0.00789 0.95525 H 5 0.04475 0.00000 0.94736 0.00789 0.95525 H 6 0.18311 0.00000 0.81264 0.00426 0.81689 H 7 0.18311 0.00000 0.81264 0.00426 0.81689 H 8 0.15712 0.00000 0.83683 0.00605 0.84288 ======================================================================= * Total * -1.00000 5.99880 19.91701 0.08419 26.00000 Natural Population -------------------------------------------------------- Core 5.99880 ( 99.9800% of 6) Valence 19.91701 ( 99.5851% of 20) Natural Minimal Basis 25.91581 ( 99.6762% of 26) Natural Rydberg Basis 0.08419 ( 0.3238% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.15)2p( 3.54) C 2 [core]2S( 0.97)2p( 3.00)3S( 0.01)3p( 0.02)3d( 0.01) O 3 [core]2S( 1.73)2p( 5.18) H 4 1S( 0.95)2S( 0.01) H 5 1S( 0.95)2S( 0.01) H 6 1S( 0.81) H 7 1S( 0.81) H 8 1S( 0.84)2S( 0.01) 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 24.80346 1.19654 3 9 0 1 4 2 0.11 2(2) 1.90 24.80346 1.19654 3 9 0 1 4 2 0.11 3(1) 1.80 25.59245 0.40755 3 7 0 3 0 2 0.23 4(2) 1.80 25.59245 0.40755 3 7 0 3 0 2 0.23 5(1) 1.70 25.59245 0.40755 3 7 0 3 0 2 0.23 6(2) 1.70 25.59245 0.40755 3 7 0 3 0 2 0.23 7(1) 1.60 25.59245 0.40755 3 7 0 3 0 2 0.23 8(2) 1.60 25.59245 0.40755 3 7 0 3 0 2 0.23 9(1) 1.50 25.59245 0.40755 3 7 0 3 0 2 0.23 10(2) 1.50 25.59245 0.40755 3 7 0 3 0 2 0.23 11(1) 1.80 25.59245 0.40755 3 7 0 3 0 2 0.23 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99880 ( 99.980% of 6) Valence Lewis 19.59365 ( 97.968% of 20) ================== ============================ Total Lewis 25.59245 ( 98.432% of 26) ----------------------------------------------------- Valence non-Lewis 0.34238 ( 1.317% of 26) Rydberg non-Lewis 0.06518 ( 0.251% of 26) ================== ============================ Total non-Lewis 0.40755 ( 1.568% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99355) BD ( 1) C 1 - C 2 ( 54.82%) 0.7404* C 1 s( 30.26%)p 2.30( 69.72%)d 0.00( 0.02%) 0.0003 0.5500 -0.0036 0.0011 -0.4882 0.0008 0.6773 -0.0096 0.0000 0.0000 -0.0134 -0.0000 -0.0000 -0.0041 -0.0072 ( 45.18%) 0.6722* C 2 s( 26.49%)p 2.77( 73.45%)d 0.00( 0.06%) 0.0002 0.5147 -0.0058 -0.0000 0.4979 0.0059 -0.6974 -0.0124 0.0000 0.0000 -0.0232 0.0000 -0.0000 -0.0016 -0.0098 2. (1.99281) BD ( 1) C 1 - H 6 ( 59.64%) 0.7723* C 1 s( 23.19%)p 3.31( 76.73%)d 0.00( 0.07%) 0.0000 0.4816 -0.0002 -0.0003 -0.1463 0.0001 -0.4964 -0.0043 0.7068 0.0009 0.0044 -0.0033 -0.0221 -0.0084 0.0112 ( 40.36%) 0.6353* H 6 s(100.00%) 1.0000 0.0045 3. (1.99281) BD ( 1) C 1 - H 7 ( 59.64%) 0.7723* C 1 s( 23.19%)p 3.31( 76.73%)d 0.00( 0.07%) 0.0000 0.4816 -0.0002 -0.0003 -0.1463 0.0001 -0.4964 -0.0043 -0.7068 -0.0009 0.0044 0.0033 0.0221 -0.0084 0.0112 ( 40.36%) 0.6353* H 7 s(100.00%) 1.0000 0.0045 4. (1.99433) BD ( 1) C 1 - H 8 ( 58.58%) 0.7654* C 1 s( 23.34%)p 3.28( 76.58%)d 0.00( 0.07%) -0.0000 0.4832 -0.0018 -0.0003 0.8474 0.0061 0.2185 -0.0026 0.0000 0.0000 0.0088 -0.0000 -0.0000 0.0227 -0.0121 ( 41.42%) 0.6436* H 8 s(100.00%) 1.0000 0.0076 5. (1.99706) BD ( 1) C 2 - O 3 ( 37.20%) 0.6099* C 2 s( 29.39%)p 2.40( 70.44%)d 0.01( 0.16%) -0.0001 -0.5389 0.0595 0.0023 0.8159 0.0660 0.1852 0.0062 0.0000 0.0000 -0.0163 0.0000 -0.0000 -0.0312 0.0203 ( 62.80%) 0.7925* O 3 s( 35.40%)p 1.82( 64.53%)d 0.00( 0.07%) -0.0000 -0.5940 0.0339 -0.0001 -0.7733 -0.0182 -0.2167 -0.0061 0.0000 0.0000 -0.0110 0.0000 0.0000 -0.0197 0.0129 6. (1.98430) BD ( 1) C 2 - H 4 ( 55.27%) 0.7434* C 2 s( 22.13%)p 3.51( 77.77%)d 0.00( 0.10%) -0.0000 0.4698 0.0255 0.0007 0.1992 -0.0235 0.4880 -0.0006 0.7065 -0.0124 0.0110 0.0171 0.0197 -0.0060 0.0110 ( 44.73%) 0.6688* H 4 s(100.00%) 0.9998 0.0223 7. (1.98430) BD ( 1) C 2 - H 5 ( 55.27%) 0.7434* C 2 s( 22.13%)p 3.51( 77.77%)d 0.00( 0.10%) -0.0000 0.4698 0.0255 0.0007 0.1992 -0.0235 0.4880 -0.0006 -0.7065 0.0124 0.0110 -0.0171 -0.0197 -0.0060 0.0110 ( 44.73%) 0.6688* H 5 s(100.00%) 0.9998 0.0223 8. (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 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99950) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 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 10. (1.99985) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 11. (1.98282) LP ( 1) O 3 s( 64.63%)p 0.55( 35.36%)d 0.00( 0.01%) -0.0003 0.8038 0.0155 -0.0001 -0.5811 -0.0016 -0.1264 -0.0003 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0057 0.0035 12. (1.83713) LP ( 2) O 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0041 0.0000 0.0268 0.0050 0.0000 0.0000 13. (1.83452) LP ( 3) O 3 s( 0.09%)p99.99( 99.83%)d 0.89( 0.08%) 0.0001 0.0283 0.0096 0.0005 0.2498 -0.0052 -0.9674 0.0064 -0.0000 -0.0000 -0.0244 -0.0000 -0.0000 0.0142 0.0001 14. (0.00230) RY*( 1) C 1 s( 16.80%)p 4.91( 82.49%)d 0.04( 0.71%) 0.0000 -0.0046 0.4096 -0.0157 0.0074 -0.5383 0.0003 -0.7315 -0.0000 -0.0000 -0.0607 0.0000 0.0000 -0.0547 0.0213 15. (0.00120) RY*( 2) C 1 s( 0.00%)p 1.00( 95.00%)d 0.05( 5.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0083 0.9747 -0.0000 -0.0415 -0.2197 0.0000 -0.0000 16. (0.00112) RY*( 3) C 1 s( 12.05%)p 5.70( 68.70%)d 1.60( 19.25%) 0.0000 -0.0051 0.3465 -0.0203 0.0070 0.7571 0.0058 -0.3374 -0.0000 -0.0000 0.1020 0.0000 0.0000 -0.4189 0.0812 17. (0.00043) RY*( 4) C 1 s( 0.00%)p 1.00( 3.81%)d25.28( 96.19%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0269 0.1932 0.0000 -0.3389 0.9204 -0.0000 0.0000 18. (0.00014) RY*( 5) C 1 s( 11.09%)p 0.87( 9.60%)d 7.15( 79.31%) -0.0000 -0.0021 0.2921 0.1598 -0.0248 0.2803 -0.0095 -0.1292 0.0000 0.0000 0.1773 -0.0000 -0.0000 0.8654 -0.1133 19. (0.00008) RY*( 6) C 1 s( 58.77%)p 0.59( 34.42%)d 0.12( 6.81%) 20. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.29%)d76.40( 98.71%) 21. (0.00000) RY*( 8) C 1 s( 96.03%)p 0.02( 2.15%)d 0.02( 1.81%) 22. (0.00000) RY*( 9) C 1 s( 4.27%)p 0.60( 2.56%)d21.82( 93.17%) 23. (0.00000) RY*(10) C 1 s( 1.00%)p 0.21( 0.21%)d98.53( 98.79%) 24. (0.01180) RY*( 1) C 2 s( 9.68%)p 8.61( 83.32%)d 0.72( 7.00%) -0.0000 0.0525 0.3053 -0.0295 -0.0601 0.9088 0.0093 -0.0598 -0.0000 0.0000 -0.2120 -0.0000 -0.0000 0.1528 -0.0414 25. (0.00626) RY*( 2) C 2 s( 26.49%)p 1.34( 35.49%)d 1.44( 38.03%) -0.0000 0.0122 0.5143 -0.0142 -0.0249 0.0362 -0.0426 0.5925 -0.0000 0.0000 0.5773 -0.0000 -0.0000 -0.2120 0.0452 26. (0.00463) RY*( 3) C 2 s( 0.00%)p 1.00( 32.04%)d 2.12( 67.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0161 0.5658 0.0000 0.7835 0.2563 -0.0000 0.0000 27. (0.00111) RY*( 4) C 2 s( 0.00%)p 1.00( 53.91%)d 0.86( 46.09%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0375 -0.7333 -0.0000 0.3357 0.5901 -0.0000 -0.0000 28. (0.00086) RY*( 5) C 2 s( 18.38%)p 2.90( 53.33%)d 1.54( 28.28%) -0.0000 -0.0015 0.4259 0.0493 -0.0347 -0.0620 -0.0242 -0.7264 -0.0000 0.0000 0.1818 -0.0000 -0.0000 -0.4718 0.1648 29. (0.00011) RY*( 6) C 2 s( 28.90%)p 0.49( 14.14%)d 1.97( 56.96%) -0.0000 -0.0006 0.4707 -0.2597 -0.0333 -0.2884 -0.0111 0.2387 -0.0000 0.0000 -0.7284 -0.0000 -0.0000 -0.1858 0.0678 30. (0.00004) RY*( 7) C 2 s( 33.26%)p 0.32( 10.50%)d 1.69( 56.24%) 31. (0.00001) RY*( 8) C 2 s( 82.78%)p 0.04( 3.30%)d 0.17( 13.92%) 32. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 14.18%)d 6.05( 85.82%) 33. (0.00000) RY*(10) C 2 s( 0.37%)p 0.95( 0.35%)d99.99( 99.28%) 34. (0.00184) RY*( 1) O 3 s( 0.00%)p 1.00( 98.13%)d 0.02( 1.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.9906 0.0000 0.1003 0.0931 0.0000 0.0000 35. (0.00179) RY*( 2) O 3 s( 2.84%)p33.42( 95.05%)d 0.74( 2.11%) -0.0000 0.0005 0.1679 -0.0160 0.0042 -0.2746 0.0064 0.9354 0.0000 0.0000 0.1326 0.0000 0.0000 -0.0442 0.0397 36. (0.00008) RY*( 3) O 3 s( 30.55%)p 2.22( 67.90%)d 0.05( 1.55%) 37. (0.00000) RY*( 4) O 3 s( 98.86%)p 0.01( 1.14%)d 0.00( 0.00%) 38. (0.00000) RY*( 5) O 3 s( 66.91%)p 0.49( 33.09%)d 0.00( 0.00%) 39. (0.00001) RY*( 6) O 3 s( 0.20%)p 9.26( 1.82%)d99.99( 97.98%) 40. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 1.09%)d91.11( 98.91%) 41. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 42. (0.00001) RY*( 9) O 3 s( 0.22%)p 2.67( 0.60%)d99.99( 99.18%) 43. (0.00000) RY*(10) O 3 s( 0.29%)p 2.40( 0.69%)d99.99( 99.03%) 44. (0.00836) RY*( 1) H 4 s(100.00%) -0.0223 0.9998 45. (0.00836) RY*( 1) H 5 s(100.00%) -0.0223 0.9998 46. (0.00427) RY*( 1) H 6 s(100.00%) -0.0045 1.0000 47. (0.00427) RY*( 1) H 7 s(100.00%) -0.0045 1.0000 48. (0.00610) RY*( 1) H 8 s(100.00%) -0.0076 1.0000 49. (0.07599) BD*( 1) C 1 - C 2 ( 45.18%) 0.6722* C 1 s( 30.26%)p 2.30( 69.72%)d 0.00( 0.02%) -0.0003 -0.5500 0.0036 -0.0011 0.4882 -0.0008 -0.6773 0.0096 -0.0000 -0.0000 0.0134 0.0000 0.0000 0.0041 0.0072 ( 54.82%) -0.7404* C 2 s( 26.49%)p 2.77( 73.45%)d 0.00( 0.06%) -0.0002 -0.5147 0.0058 0.0000 -0.4979 -0.0059 0.6974 0.0124 -0.0000 -0.0000 0.0232 -0.0000 0.0000 0.0016 0.0098 50. (0.01401) BD*( 1) C 1 - H 6 ( 40.36%) 0.6353* C 1 s( 23.19%)p 3.31( 76.73%)d 0.00( 0.07%) -0.0000 -0.4816 0.0002 0.0003 0.1463 -0.0001 0.4964 0.0043 -0.7068 -0.0009 -0.0044 0.0033 0.0221 0.0084 -0.0112 ( 59.64%) -0.7723* H 6 s(100.00%) -1.0000 -0.0045 51. (0.01401) BD*( 1) C 1 - H 7 ( 40.36%) 0.6353* C 1 s( 23.19%)p 3.31( 76.73%)d 0.00( 0.07%) -0.0000 -0.4816 0.0002 0.0003 0.1463 -0.0001 0.4964 0.0043 0.7068 0.0009 -0.0044 -0.0033 -0.0221 0.0084 -0.0112 ( 59.64%) -0.7723* H 7 s(100.00%) -1.0000 -0.0045 52. (0.01843) BD*( 1) C 1 - H 8 ( 41.42%) 0.6436* C 1 s( 23.34%)p 3.28( 76.58%)d 0.00( 0.07%) 0.0000 -0.4832 0.0018 0.0003 -0.8474 -0.0061 -0.2185 0.0026 -0.0000 -0.0000 -0.0088 0.0000 0.0000 -0.0227 0.0121 ( 58.58%) -0.7654* H 8 s(100.00%) -1.0000 -0.0076 53. (0.00553) BD*( 1) C 2 - O 3 ( 62.80%) 0.7925* C 2 s( 29.39%)p 2.40( 70.44%)d 0.01( 0.16%) -0.0001 -0.5389 0.0595 0.0023 0.8159 0.0660 0.1852 0.0062 0.0000 0.0000 -0.0163 0.0000 -0.0000 -0.0312 0.0203 ( 37.20%) -0.6099* O 3 s( 35.40%)p 1.82( 64.53%)d 0.00( 0.07%) -0.0000 -0.5940 0.0339 -0.0001 -0.7733 -0.0182 -0.2167 -0.0061 0.0000 0.0000 -0.0110 0.0000 0.0000 -0.0197 0.0129 54. (0.10720) BD*( 1) C 2 - H 4 ( 44.73%) 0.6688* C 2 s( 22.13%)p 3.51( 77.77%)d 0.00( 0.10%) 0.0000 -0.4698 -0.0255 -0.0007 -0.1992 0.0235 -0.4880 0.0006 -0.7065 0.0124 -0.0110 -0.0171 -0.0197 0.0060 -0.0110 ( 55.27%) -0.7434* H 4 s(100.00%) -0.9998 -0.0223 55. (0.10720) BD*( 1) C 2 - H 5 ( 44.73%) 0.6688* C 2 s( 22.13%)p 3.51( 77.77%)d 0.00( 0.10%) 0.0000 -0.4698 -0.0255 -0.0007 -0.1992 0.0235 -0.4880 0.0006 0.7065 -0.0124 -0.0110 0.0171 0.0197 0.0060 -0.0110 ( 55.27%) -0.7434* H 5 s(100.00%) -0.9998 -0.0223 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 90.0 128.2 90.0 126.1 2.1 90.0 305.4 2.9 2. BD ( 1) C 1 - H 6 36.5 252.0 36.4 253.7 1.0 -- -- -- 3. BD ( 1) C 1 - H 7 143.5 252.0 143.6 253.7 1.0 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 193.9 90.0 192.2 1.7 90.0 15.7 1.8 6. BD ( 1) C 2 - H 4 39.8 58.8 36.7 70.2 7.6 -- -- -- 7. BD ( 1) C 2 - H 5 140.2 58.8 143.3 70.2 7.6 -- -- -- 11. LP ( 1) O 3 -- -- 90.0 192.3 -- -- -- -- 12. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 3) O 3 -- -- 90.0 284.3 -- -- -- -- 54. BD*( 1) C 2 - H 4 39.8 58.8 36.7 70.2 7.6 -- -- -- 55. BD*( 1) C 2 - H 5 140.2 58.8 143.3 70.2 7.6 -- -- -- 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 0.95 1.68 0.036 1. BD ( 1) C 1 - C 2 / 50. BD*( 1) C 1 - H 6 0.68 0.97 0.023 1. BD ( 1) C 1 - C 2 / 51. BD*( 1) C 1 - H 7 0.68 0.97 0.023 1. BD ( 1) C 1 - C 2 / 52. BD*( 1) C 1 - H 8 0.73 0.95 0.024 2. BD ( 1) C 1 - H 6 / 55. BD*( 1) C 2 - H 5 1.89 0.86 0.037 3. BD ( 1) C 1 - H 7 / 54. BD*( 1) C 2 - H 4 1.89 0.86 0.037 4. BD ( 1) C 1 - H 8 / 28. RY*( 5) C 2 0.59 1.72 0.028 4. BD ( 1) C 1 - H 8 / 53. BD*( 1) C 2 - O 3 2.36 1.04 0.044 5. BD ( 1) C 2 - O 3 / 24. RY*( 1) C 2 0.98 1.55 0.035 5. BD ( 1) C 2 - O 3 / 52. BD*( 1) C 1 - H 8 1.09 1.23 0.033 6. BD ( 1) C 2 - H 4 / 34. RY*( 1) O 3 0.81 1.57 0.032 6. BD ( 1) C 2 - H 4 / 51. BD*( 1) C 1 - H 7 3.52 0.86 0.049 7. BD ( 1) C 2 - H 5 / 34. RY*( 1) O 3 0.81 1.57 0.032 7. BD ( 1) C 2 - H 5 / 50. BD*( 1) C 1 - H 6 3.52 0.86 0.049 8. CR ( 1) C 1 / 25. RY*( 2) C 2 0.76 11.42 0.083 9. CR ( 1) C 2 / 16. RY*( 3) C 1 0.66 11.04 0.076 10. CR ( 1) O 3 / 24. RY*( 1) C 2 3.73 19.48 0.241 10. CR ( 1) O 3 / 25. RY*( 2) C 2 0.61 20.13 0.099 11. LP ( 1) O 3 / 24. RY*( 1) C 2 7.79 1.33 0.091 11. LP ( 1) O 3 / 25. RY*( 2) C 2 1.42 1.97 0.047 11. LP ( 1) O 3 / 49. BD*( 1) C 1 - C 2 0.94 0.97 0.027 11. LP ( 1) O 3 / 54. BD*( 1) C 2 - H 4 0.86 0.97 0.026 11. LP ( 1) O 3 / 55. BD*( 1) C 2 - H 5 0.86 0.97 0.026 12. LP ( 2) O 3 / 26. RY*( 3) C 2 2.76 1.76 0.065 12. LP ( 2) O 3 / 54. BD*( 1) C 2 - H 4 18.09 0.50 0.086 12. LP ( 2) O 3 / 55. BD*( 1) C 2 - H 5 18.09 0.50 0.086 13. LP ( 3) O 3 / 24. RY*( 1) C 2 1.06 0.86 0.028 13. LP ( 3) O 3 / 25. RY*( 2) C 2 1.72 1.51 0.047 13. LP ( 3) O 3 / 28. RY*( 5) C 2 0.69 1.35 0.029 13. LP ( 3) O 3 / 29. RY*( 6) C 2 0.71 2.18 0.037 13. LP ( 3) O 3 / 49. BD*( 1) C 1 - C 2 20.07 0.50 0.092 13. LP ( 3) O 3 / 52. BD*( 1) C 1 - H 8 1.46 0.54 0.026 13. LP ( 3) O 3 / 54. BD*( 1) C 2 - H 4 6.32 0.50 0.051 13. LP ( 3) O 3 / 55. BD*( 1) C 2 - H 5 6.32 0.50 0.051 54. BD*( 1) C 2 - H 4 / 44. RY*( 1) H 4 25.20 0.33 0.338 54. BD*( 1) C 2 - H 4 / 50. BD*( 1) C 1 - H 6 0.63 0.06 0.022 54. BD*( 1) C 2 - H 4 / 52. BD*( 1) C 1 - H 8 1.46 0.04 0.026 55. BD*( 1) C 2 - H 5 / 45. RY*( 1) H 5 25.20 0.33 0.338 55. BD*( 1) C 2 - H 5 / 51. BD*( 1) C 1 - H 7 0.63 0.06 0.022 55. BD*( 1) C 2 - H 5 / 52. BD*( 1) C 1 - H 8 1.46 0.04 0.026 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H5O) 1. BD ( 1) C 1 - C 2 1.99355 -0.33449 35(v),52(g),50(g),51(g) 2. BD ( 1) C 1 - H 6 1.99281 -0.28490 55(v) 3. BD ( 1) C 1 - H 7 1.99281 -0.28490 54(v) 4. BD ( 1) C 1 - H 8 1.99433 -0.29230 53(v),28(v) 5. BD ( 1) C 2 - O 3 1.99706 -0.61186 52(v),24(g) 6. BD ( 1) C 2 - H 4 1.98430 -0.22208 51(v),34(v) 7. BD ( 1) C 2 - H 5 1.98430 -0.22208 50(v),34(v) 8. CR ( 1) C 1 1.99945 -9.83923 25(v) 9. CR ( 1) C 2 1.99950 -9.86810 16(v) 10. CR ( 1) O 3 1.99985 -18.54234 24(v),25(v) 11. LP ( 1) O 3 1.98282 -0.38807 24(v),25(v),49(v),54(v) 55(v) 12. LP ( 2) O 3 1.83713 0.07832 54(v),55(v),26(v) 13. LP ( 3) O 3 1.83452 0.07740 49(v),54(v),55(v),25(v) 52(r),24(v),29(v),28(v) 14. RY*( 1) C 1 0.00230 0.94123 15. RY*( 2) C 1 0.00120 0.86213 16. RY*( 3) C 1 0.00112 1.17161 17. RY*( 4) C 1 0.00043 2.20818 18. RY*( 5) C 1 0.00014 2.12425 19. RY*( 6) C 1 0.00008 1.46530 20. RY*( 7) C 1 0.00000 2.14982 21. RY*( 8) C 1 0.00000 4.10966 22. RY*( 9) C 1 0.00000 2.22616 23. RY*( 10) C 1 0.00000 2.22155 24. RY*( 1) C 2 0.01180 0.93725 25. RY*( 2) C 2 0.00626 1.58329 26. RY*( 3) C 2 0.00463 1.83579 27. RY*( 4) C 2 0.00111 1.71409 28. RY*( 5) C 2 0.00086 1.43079 29. RY*( 6) C 2 0.00011 2.26094 30. RY*( 7) C 2 0.00004 2.13611 31. RY*( 8) C 2 0.00001 4.14613 32. RY*( 9) C 2 0.00000 1.93771 33. RY*( 10) C 2 0.00000 2.27497 34. RY*( 1) O 3 0.00184 1.35123 35. RY*( 2) O 3 0.00179 1.34343 36. RY*( 3) O 3 0.00008 1.56667 37. RY*( 4) O 3 0.00000 3.80752 38. RY*( 5) O 3 0.00000 1.39467 39. RY*( 6) O 3 0.00001 2.46549 40. RY*( 7) O 3 0.00000 2.39290 41. RY*( 8) O 3 0.00000 2.17232 42. RY*( 9) O 3 0.00001 2.75198 43. RY*( 10) O 3 0.00000 2.40792 44. RY*( 1) H 4 0.00836 0.90869 45. RY*( 1) H 5 0.00836 0.90869 46. RY*( 1) H 6 0.00427 0.84140 47. RY*( 1) H 7 0.00427 0.84140 48. RY*( 1) H 8 0.00610 0.83300 49. BD*( 1) C 1 - C 2 0.07599 0.58176 50. BD*( 1) C 1 - H 6 0.01401 0.63622 51. BD*( 1) C 1 - H 7 0.01401 0.63622 52. BD*( 1) C 1 - H 8 0.01843 0.61712 53. BD*( 1) C 2 - O 3 0.00553 0.75106 54. BD*( 1) C 2 - H 4 0.10720 0.57996 55(g),44(g),52(v),50(v) 55. BD*( 1) C 2 - H 5 0.10720 0.57996 54(g),45(g),52(v),51(v) ------------------------------- Total Lewis 25.59245 ( 98.4325%) Valence non-Lewis 0.34238 ( 1.3168%) Rydberg non-Lewis 0.06518 ( 0.2507%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C2H5O1(1-)\KDEGLOPPER\14-Aug-2 023\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C2H5O(-1)-Ethoxide\\-1,1\C\C,1,1.57219211\O,2,1.312394034,1,114.30 34678\H,2,1.159405621,1,103.0061525,3,127.9215775,0\H,2,1.159405621,1, 103.0061525,3,-127.9215775,0\H,1,1.101230432,2,109.3366009,3,-58.38288 927,0\H,1,1.101230432,2,109.3366009,3,58.38288927,0\H,1,1.108205012,2, 113.9470172,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-154.3975 116\RMSD=6.917e-09\Dipole=-0.6275057,0.,-1.0899377\Quadrupole=-0.66714 28,2.2218486,-1.5547058,0.,-2.3215722,0.\PG=CS [SG(C2H1O1),X(H4)]\\@ The archive entry for this job was punched. MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 19:45:42 2023.