Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/607002/Gau-8523.inp" -scrdir="/scratch/webmo-5066/607002/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 2-Sep-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------ 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 1.57205 B2 1.31244 B3 1.15936 B4 1.15936 B5 1.10821 B6 1.10124 B7 1.10124 A1 114.30946 A2 103.02426 A3 103.02426 A4 113.93843 A5 109.33183 A6 109.33183 D1 127.92126 D2 -127.92126 D3 180. D4 -58.3762 D5 58.3762 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 1.572046 3 8 0 1.196070 0.000000 2.112330 4 1 0 -0.694185 0.891038 1.833323 5 1 0 -0.694185 -0.891038 1.833323 6 1 0 -1.012888 0.000000 -0.449663 7 1 0 0.544865 0.884842 -0.364552 8 1 0 0.544865 -0.884842 -0.364552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572046 0.000000 3 O 2.427452 1.312437 0.000000 4 H 2.153349 1.159356 2.108283 0.000000 5 H 2.153349 1.159356 2.108283 1.782076 0.000000 6 H 1.108214 2.261250 3.382795 2.471345 2.471345 7 H 1.101236 2.197780 2.709605 2.523081 3.085393 8 H 1.101236 2.197780 2.709605 3.085393 2.523081 6 7 8 6 H 0.000000 7 H 1.793540 0.000000 8 H 1.793540 1.769684 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 0.972765 -0.701178 0.000000 2 6 0 0.000000 0.533754 0.000000 3 8 0 -1.273903 0.218063 0.000000 4 1 0 0.383647 1.168556 0.891038 5 1 0 0.383647 1.168556 -0.891038 6 1 0 2.046693 -0.427650 0.000000 7 1 0 0.770323 -1.324711 0.884842 8 1 0 0.770323 -1.324711 -0.884842 --------------------------------------------------------------------- Rotational constants (GHZ): 38.3219723 9.6586832 8.5433630 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 74.0558406377 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= 9.04D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") 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=2092128. 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) = -154.397519335 A.U. after 15 cycles NFock= 15 Conv=0.96D-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 -- -18.77385 -9.98242 -9.96429 -0.66352 -0.49381 Alpha occ. eigenvalues -- -0.33856 -0.21549 -0.20148 -0.13888 -0.12429 Alpha occ. eigenvalues -- -0.08964 0.06699 0.06933 Alpha virt. eigenvalues -- 0.29973 0.34565 0.35475 0.35629 0.40766 Alpha virt. eigenvalues -- 0.45869 0.49771 0.76381 0.76960 0.80748 Alpha virt. eigenvalues -- 0.87591 0.89347 0.90914 1.04593 1.05128 Alpha virt. eigenvalues -- 1.09654 1.10263 1.12866 1.16893 1.24550 Alpha virt. eigenvalues -- 1.33896 1.34476 1.59580 1.70766 1.74201 Alpha virt. eigenvalues -- 1.83226 1.99879 2.08524 2.12496 2.17063 Alpha virt. eigenvalues -- 2.25641 2.41203 2.41387 2.47893 2.50145 Alpha virt. eigenvalues -- 2.71271 2.82404 2.96770 3.16074 3.99297 Alpha virt. eigenvalues -- 4.36571 4.61588 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.77385 -9.98242 -9.96429 -0.66352 -0.49381 1 1 C 1S 0.00001 0.00428 0.99291 -0.03594 -0.18123 2 2S 0.00012 -0.00008 0.04983 0.06594 0.35091 3 2PX -0.00005 0.00007 0.00035 -0.02723 0.01437 4 2PY 0.00001 -0.00008 -0.00048 0.02028 -0.00581 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00018 0.00489 -0.01656 0.04782 0.30549 7 3PX 0.00012 -0.00137 0.00047 -0.00889 0.02441 8 3PY -0.00018 0.00199 -0.00028 0.00264 -0.01132 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 -0.00030 -0.00917 0.00301 -0.00092 11 4YY -0.00002 -0.00034 -0.00924 0.00244 -0.00098 12 4ZZ 0.00004 -0.00018 -0.00912 -0.00085 0.00121 13 4XY 0.00002 0.00017 0.00012 -0.00470 0.00280 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 -0.00453 -0.11946 -0.05011 17 2S 0.00053 0.04849 -0.00053 0.23161 0.09625 18 2PX -0.00027 0.00022 -0.00001 -0.13217 0.14384 19 2PY -0.00008 -0.00007 0.00007 -0.04236 -0.04216 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00187 -0.01575 0.00403 0.12310 0.08979 22 3PX 0.00162 -0.00237 0.00140 0.00354 0.03855 23 3PY 0.00032 0.00081 -0.00160 0.00507 -0.01172 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00027 -0.00841 -0.00019 0.01860 -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 0.00996 -0.01154 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 -0.18535 0.07044 32 2S 0.02598 -0.00033 -0.00015 0.40033 -0.15295 33 2PX 0.00087 -0.00013 -0.00004 0.13192 -0.01145 34 2PY 0.00022 -0.00002 0.00002 0.03052 -0.01770 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01105 0.00197 0.00033 0.38997 -0.17376 37 3PX 0.00076 0.00004 0.00010 0.04325 -0.00037 38 3PY 0.00019 -0.00018 0.00008 0.00909 -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 0.03749 0.03765 47 2S -0.00009 0.00266 0.00001 0.00222 0.01271 48 5 H 1S 0.00004 0.00005 -0.00016 0.03749 0.03765 49 2S -0.00009 0.00266 0.00001 0.00222 0.01271 50 6 H 1S 0.00004 -0.00018 -0.00013 0.01408 0.12796 51 2S -0.00017 -0.00007 0.00266 0.00241 0.04186 52 7 H 1S 0.00003 -0.00021 -0.00008 0.01754 0.12267 53 2S -0.00001 0.00010 0.00279 0.00515 0.04136 54 8 H 1S 0.00003 -0.00021 -0.00008 0.01754 0.12267 55 2S -0.00001 0.00010 0.00279 0.00515 0.04136 6 7 8 9 10 O O O O O Eigenvalues -- -0.33856 -0.21549 -0.20148 -0.13888 -0.12429 1 1 C 1S 0.05825 0.00000 0.00349 -0.02349 0.00000 2 2S -0.11849 0.00000 -0.00979 0.04712 0.00000 3 2PX -0.06912 0.00000 0.39028 -0.06433 0.00000 4 2PY 0.17740 0.00000 0.12745 0.35578 0.00000 5 2PZ 0.00000 0.35650 0.00000 0.00000 -0.24945 6 3S -0.11626 0.00000 -0.02526 0.10838 0.00000 7 3PX -0.03537 0.00000 0.15500 -0.06835 0.00000 8 3PY 0.07222 0.00000 0.04449 0.19945 0.00000 9 3PZ 0.00000 0.16932 0.00000 0.00000 -0.10479 10 4XX -0.00024 0.00000 0.02287 0.01200 0.00000 11 4YY 0.00805 0.00000 -0.00900 -0.00675 0.00000 12 4ZZ -0.00705 0.00000 -0.01197 -0.01455 0.00000 13 4XY -0.01004 0.00000 0.00714 -0.00687 0.00000 14 4XZ 0.00000 -0.00679 0.00000 0.00000 -0.00265 15 4YZ 0.00000 -0.01590 0.00000 0.00000 0.02613 16 2 C 1S -0.13752 0.00000 0.02803 -0.00023 0.00000 17 2S 0.28672 0.00000 -0.06308 0.00646 0.00000 18 2PX 0.15566 0.00000 0.00759 0.11664 0.00000 19 2PY 0.11928 0.00000 0.14982 -0.35485 0.00000 20 2PZ 0.00000 0.24893 0.00000 0.00000 0.34298 21 3S 0.24439 0.00000 -0.07139 -0.03262 0.00000 22 3PX 0.07200 0.00000 0.00320 0.04608 0.00000 23 3PY 0.05120 0.00000 0.04666 -0.14190 0.00000 24 3PZ 0.00000 0.07726 0.00000 0.00000 0.15566 25 4XX -0.01783 0.00000 0.01097 0.00475 0.00000 26 4YY -0.00322 0.00000 -0.00749 0.00067 0.00000 27 4ZZ 0.00785 0.00000 0.00320 -0.01130 0.00000 28 4XY 0.00343 0.00000 0.00139 -0.00901 0.00000 29 4XZ 0.00000 0.00922 0.00000 0.00000 0.00278 30 4YZ 0.00000 0.00261 0.00000 0.00000 0.02008 31 3 O 1S 0.07591 0.00000 -0.03802 -0.01018 0.00000 32 2S -0.16556 0.00000 0.07571 0.01753 0.00000 33 2PX 0.04851 0.00000 -0.09543 0.01699 0.00000 34 2PY 0.03488 0.00000 0.05797 -0.17844 0.00000 35 2PZ 0.00000 0.09651 0.00000 0.00000 0.18338 36 3S -0.21400 0.00000 0.15553 0.05455 0.00000 37 3PX 0.03673 0.00000 -0.04922 0.01768 0.00000 38 3PY 0.01903 0.00000 0.03634 -0.10274 0.00000 39 3PZ 0.00000 0.05519 0.00000 0.00000 0.10977 40 4XX 0.01034 0.00000 -0.01155 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 0.00426 -0.01193 0.00000 44 4XZ 0.00000 0.00844 0.00000 0.00000 0.01265 45 4YZ 0.00000 0.00144 0.00000 0.00000 0.00414 46 4 H 1S 0.15168 0.10727 0.02338 -0.10060 0.17418 47 2S 0.08563 0.11224 0.03716 -0.11651 0.20094 48 5 H 1S 0.15168 -0.10727 0.02338 -0.10060 -0.17418 49 2S 0.08563 -0.11224 0.03716 -0.11651 -0.20094 50 6 H 1S -0.06127 0.00000 0.27179 0.05260 0.00000 51 2S -0.03365 0.00000 0.29070 0.06201 0.00000 52 7 H 1S -0.09333 0.18236 -0.09767 -0.11495 -0.15890 53 2S -0.05788 0.16596 -0.09307 -0.12970 -0.18204 54 8 H 1S -0.09333 -0.18236 -0.09767 -0.11495 0.15890 55 2S -0.05788 -0.16596 -0.09307 -0.12970 0.18204 11 12 13 14 15 O O O V V Eigenvalues -- -0.08964 0.06699 0.06933 0.29973 0.34565 1 1 C 1S 0.00649 -0.05389 0.00000 -0.11896 0.08932 2 2S -0.01095 0.09779 0.00000 0.10827 -0.06572 3 2PX 0.10788 -0.13075 0.00000 0.17903 0.14562 4 2PY -0.01226 0.15185 0.00000 -0.15065 0.14779 5 2PZ 0.00000 0.00000 -0.00194 0.00000 0.00000 6 3S -0.03184 0.45216 0.00000 1.96659 -1.63754 7 3PX 0.06415 -0.02002 0.00000 0.34329 0.61890 8 3PY -0.04199 0.19502 0.00000 -0.54454 0.09958 9 3PZ 0.00000 0.00000 -0.12436 0.00000 0.00000 10 4XX 0.01384 -0.00957 0.00000 -0.01109 0.00361 11 4YY -0.00799 0.00126 0.00000 -0.00867 0.01352 12 4ZZ -0.00286 -0.00091 0.00000 -0.01836 0.00544 13 4XY 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0.00001 0.00001 47 2S -0.00046 -0.00027 -0.00014 -0.00020 0.00000 48 5 H 1S -0.00001 -0.00001 0.00001 0.00001 0.00001 49 2S -0.00046 -0.00027 -0.00014 -0.00020 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00001 0.00000 0.00001 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00003 -0.00002 0.00003 0.00003 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S -0.00003 -0.00002 0.00003 0.00003 0.00000 46 47 48 49 50 46 4 H 1S 0.22017 47 2S 0.19507 0.50907 48 5 H 1S -0.00066 -0.01622 0.22017 49 2S -0.01622 -0.09402 0.19507 0.50907 50 6 H 1S -0.00001 0.00004 -0.00001 0.00004 0.21261 51 2S 0.00068 0.01220 0.00068 0.01220 0.14398 52 7 H 1S -0.00001 -0.00087 0.00000 0.00036 -0.00045 53 2S -0.00126 -0.01088 0.00069 0.01140 -0.00690 54 8 H 1S 0.00000 0.00036 -0.00001 -0.00087 -0.00045 55 2S 0.00069 0.01140 -0.00126 -0.01088 -0.00690 51 52 53 54 55 51 2S 0.31494 52 7 H 1S -0.00884 0.21245 53 2S -0.01398 0.12752 0.22796 54 8 H 1S -0.00884 -0.00044 -0.00786 0.21245 55 2S -0.01398 -0.00786 -0.02883 0.12752 0.22796 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.69228 3 2PX 0.68122 4 2PY 0.70398 5 2PZ 0.68338 6 3S 0.61222 7 3PX 0.29786 8 3PY 0.36496 9 3PZ 0.35049 10 4XX 0.00525 11 4YY -0.00273 12 4ZZ 0.00446 13 4XY 0.00438 14 4XZ 0.00103 15 4YZ 0.01375 16 2 C 1S 1.99202 17 2S 0.68964 18 2PX 0.67785 19 2PY 0.64109 20 2PZ 0.65508 21 3S 0.46835 22 3PX 0.14456 23 3PY 0.25115 24 3PZ 0.26769 25 4XX 0.00992 26 4YY -0.00847 27 4ZZ -0.00372 28 4XY 0.02768 29 4XZ 0.02298 30 4YZ 0.01292 31 3 O 1S 1.99270 32 2S 0.87288 33 2PX 0.83170 34 2PY 1.01454 35 2PZ 1.03702 36 3S 1.07958 37 3PX 0.47541 38 3PY 0.71959 39 3PZ 0.73597 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 0.53599 47 2S 0.55120 48 5 H 1S 0.53599 49 2S 0.55120 50 6 H 1S 0.52995 51 2S 0.44935 52 7 H 1S 0.52974 53 2S 0.39913 54 8 H 1S 0.52974 55 2S 0.39913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.612452 0.267605 -0.102473 -0.103584 -0.103584 0.194593 2 C 0.267605 4.648934 0.478416 0.248835 0.248835 -0.002197 3 O -0.102473 0.478416 8.458333 -0.062671 -0.062671 0.005932 4 H -0.103584 0.248835 -0.062671 1.119384 -0.127119 0.012905 5 H -0.103584 0.248835 -0.062671 -0.127119 1.119384 0.012905 6 H 0.194593 -0.002197 0.005932 0.012905 0.012905 0.815500 7 H 0.319772 -0.020835 0.010218 -0.013016 0.012449 -0.030170 8 H 0.319772 -0.020835 0.010218 0.012449 -0.013016 -0.030170 7 8 1 C 0.319772 0.319772 2 C -0.020835 -0.020835 3 O 0.010218 0.010218 4 H -0.013016 0.012449 5 H 0.012449 -0.013016 6 H -0.030170 -0.030170 7 H 0.695448 -0.045001 8 H -0.045001 0.695448 Mulliken charges: 1 1 C -0.404551 2 C 0.151242 3 O -0.735302 4 H -0.087182 5 H -0.087182 6 H 0.020703 7 H 0.071137 8 H 0.071137 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241575 2 C -0.023122 3 O -0.735302 Electronic spatial extent (au): = 197.4197 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9681 Y= -1.1897 Z= 0.0000 Tot= 3.1976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5449 YY= -24.7524 ZZ= -23.1662 XY= 1.3118 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3904 YY= 1.4021 ZZ= 2.9883 XY= 1.3118 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1279 YYY= -1.7043 ZZZ= 0.0000 XYY= -3.9730 XXY= -0.2698 XXZ= 0.0000 XZZ= -2.6495 YZZ= -1.9871 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.3291 YYYY= -93.4337 ZZZZ= -42.0797 XXXY= 26.4362 XXXZ= 0.0000 YYYX= 21.8004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.9421 XXZZ= -32.1066 YYZZ= -23.7110 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.3756 N-N= 7.405584063771D+01 E-N=-5.158184426851D+02 KE= 1.531442802047D+02 Symmetry A' KE= 1.451994464990D+02 Symmetry A" KE= 7.944833705679D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.773848 29.032741 2 O -9.982417 15.890957 3 O -9.964289 15.882760 4 O -0.663525 2.411950 5 O -0.493814 1.442925 6 O -0.338558 1.413537 7 O -0.215493 0.902507 8 O -0.201483 1.048843 9 O -0.138885 1.212013 10 O -0.124291 1.090990 11 O -0.089637 2.156840 12 O 0.066987 2.107156 13 O 0.069326 1.978920 14 V 0.299727 0.996860 15 V 0.345652 1.056346 16 V 0.354753 0.893555 17 V 0.356287 0.972553 18 V 0.407658 1.207507 19 V 0.458690 1.476147 20 V 0.497710 1.614773 21 V 0.763808 1.842385 22 V 0.769599 1.633278 23 V 0.807481 2.098995 24 V 0.875912 2.394163 25 V 0.893469 3.053514 26 V 0.909143 2.129816 27 V 1.045929 2.556222 28 V 1.051276 2.486756 29 V 1.096542 2.668265 30 V 1.102633 2.531600 31 V 1.128664 2.800597 32 V 1.168925 2.659975 33 V 1.245499 2.148319 34 V 1.338960 3.393277 35 V 1.344756 3.437885 36 V 1.595800 2.393910 37 V 1.707660 2.567856 38 V 1.742006 2.609743 39 V 1.832257 2.707398 40 V 1.998789 3.095741 41 V 2.085236 2.856359 42 V 2.124962 3.043273 43 V 2.170632 3.155726 44 V 2.256413 3.151588 45 V 2.412029 3.460412 46 V 2.413867 3.509734 47 V 2.478925 4.043258 48 V 2.501449 3.540606 49 V 2.712707 3.977386 50 V 2.824037 3.773336 51 V 2.967700 4.073217 52 V 3.160743 4.760452 53 V 3.992969 10.166957 54 V 4.365715 10.136103 55 V 4.615883 10.257307 Total kinetic energy from orbitals= 1.531442802047D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-5066/607002/Gau-8524.EIn" output file "/scratch/webmo-5066/607002/Gau-8524.EOu" message file "/scratch/webmo-5066/607002/Gau-8524.EMs" fchk file "/scratch/webmo-5066/607002/Gau-8524.EFC" mat. el file "/scratch/webmo-5066/607002/Gau-8524.EUF" Writing Wrt12E file "/scratch/webmo-5066/607002/Gau-8524.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1540 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2018 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 6.0.18a (11-Mar-2018)] as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H5O(-1) ethoxide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -9.96425 2 C 1 s Val( 2s) 1.15214 0.01120 3 C 1 s Ryd( 3s) 0.00052 1.46198 4 C 1 s Ryd( 4s) 0.00002 4.39576 5 C 1 px Val( 2p) 1.15485 0.14302 6 C 1 px Ryd( 3p) 0.00129 0.83731 7 C 1 py Val( 2p) 1.18087 0.13878 8 C 1 py Ryd( 3p) 0.00159 0.77775 9 C 1 pz Val( 2p) 1.20456 0.13288 10 C 1 pz Ryd( 3p) 0.00111 0.82109 11 C 1 dxy Ryd( 3d) 0.00049 2.28765 12 C 1 dxz Ryd( 3d) 0.00012 2.03692 13 C 1 dyz Ryd( 3d) 0.00174 2.34985 14 C 1 dx2y2 Ryd( 3d) 0.00118 2.21497 15 C 1 dz2 Ryd( 3d) 0.00074 2.26444 16 C 2 s Cor( 1s) 2.00000 -9.98238 17 C 2 s Val( 2s) 0.97539 0.08752 18 C 2 s Ryd( 3s) 0.00648 1.46389 19 C 2 s Ryd( 4s) 0.00005 4.46048 20 C 2 px Val( 2p) 0.83389 0.25421 21 C 2 px Ryd( 3p) 0.01347 0.88319 22 C 2 py Val( 2p) 1.02815 0.19685 23 C 2 py Ryd( 3p) 0.00253 0.86016 24 C 2 pz Val( 2p) 1.13068 0.17419 25 C 2 pz Ryd( 3p) 0.00260 0.93854 26 C 2 dxy Ryd( 3d) 0.00272 2.50474 27 C 2 dxz Ryd( 3d) 0.00260 2.31572 28 C 2 dyz Ryd( 3d) 0.00124 2.27859 29 C 2 dx2y2 Ryd( 3d) 0.00109 2.43230 30 C 2 dz2 Ryd( 3d) 0.00060 2.35010 31 O 3 s Cor( 1s) 2.00000 -18.77380 32 O 3 s Val( 2s) 1.72897 -0.35751 33 O 3 s Ryd( 3s) 0.00192 1.71763 34 O 3 s Ryd( 4s) 0.00000 3.68621 35 O 3 px Val( 2p) 1.53217 0.06886 36 O 3 px Ryd( 3p) 0.00051 1.49527 37 O 3 py Val( 2p) 1.80733 0.07879 38 O 3 py Ryd( 3p) 0.00164 1.35205 39 O 3 pz Val( 2p) 1.83550 0.07897 40 O 3 pz Ryd( 3p) 0.00177 1.36448 41 O 3 dxy Ryd( 3d) 0.00220 2.40376 42 O 3 dxz Ryd( 3d) 0.00195 2.33389 43 O 3 dyz Ryd( 3d) 0.00008 2.16870 44 O 3 dx2y2 Ryd( 3d) 0.00257 2.60337 45 O 3 dz2 Ryd( 3d) 0.00089 2.35068 46 H 4 s Val( 1s) 0.94599 0.23468 47 H 4 s Ryd( 2s) 0.00800 0.92853 48 H 5 s Val( 1s) 0.94599 0.23468 49 H 5 s Ryd( 2s) 0.00800 0.92853 50 H 6 s Val( 1s) 0.83528 0.24789 51 H 6 s Ryd( 2s) 0.00602 0.84690 52 H 7 s Val( 1s) 0.81102 0.27352 53 H 7 s Ryd( 2s) 0.00426 0.85294 54 H 8 s Val( 1s) 0.81102 0.27352 55 H 8 s Ryd( 2s) 0.00426 0.85294 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.70120 1.99999 4.69241 0.00879 6.70120 C 2 -0.00148 2.00000 3.96811 0.03338 6.00148 O 3 -0.91751 2.00000 6.90398 0.01353 8.91751 H 4 0.04602 0.00000 0.94599 0.00800 0.95398 H 5 0.04602 0.00000 0.94599 0.00800 0.95398 H 6 0.15870 0.00000 0.83528 0.00602 0.84130 H 7 0.18472 0.00000 0.81102 0.00426 0.81528 H 8 0.18472 0.00000 0.81102 0.00426 0.81528 ==================================================================== * Total * -1.00000 5.99999 19.91379 0.08622 26.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9998% of 6) Valence 19.91379 ( 99.5690% of 20) Natural Minimal Basis 25.91378 ( 99.6684% of 26) Natural Rydberg Basis 0.08622 ( 0.3316% of 26) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.15)2p( 3.54) C 2 [core]2s( 0.98)2p( 2.99)3s( 0.01)3p( 0.02)3d( 0.01) O 3 [core]2s( 1.73)2p( 5.18)3d( 0.01) H 4 1s( 0.95)2s( 0.01) H 5 1s( 0.95)2s( 0.01) H 6 1s( 0.84)2s( 0.01) H 7 1s( 0.81) H 8 1s( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 22.81711 3.18289 3 4 0 6 5 4 2 2 1.89 24.50424 1.49576 3 6 0 4 3 4 3 2 1.83 25.59462 0.40538 3 7 0 3 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 19.59463 ( 97.973% of 20) ================== ============================= Total Lewis 25.59462 ( 98.441% of 26) ----------------------------------------------------- Valence non-Lewis 0.34227 ( 1.316% of 26) Rydberg non-Lewis 0.06311 ( 0.243% of 26) ================== ============================= Total non-Lewis 0.40538 ( 1.559% of 26) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.98318) LP ( 1) O 3 s( 64.97%)p 0.54( 35.01%)d 0.00( 0.02%) 0.0000 0.8059 0.0145 0.0000 -0.5783 -0.0013 -0.1255 -0.0002 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0113 0.0070 5. (1.83753) LP ( 2) O 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0035 0.0000 0.0325 0.0058 0.0000 0.0000 6. (1.83484) LP ( 3) O 3 s( 0.09%)p99.99( 99.80%)d 1.29( 0.11%) 0.0000 0.0278 0.0097 -0.0001 0.2489 -0.0050 -0.9675 0.0056 0.0000 0.0000 -0.0294 0.0000 0.0000 0.0159 0.0006 7. (1.99331) BD ( 1) C 1- C 2 ( 54.81%) 0.7404* C 1 s( 30.33%)p 2.30( 69.63%)d 0.00( 0.03%) 0.0000 0.5508 -0.0035 -0.0022 -0.4883 0.0007 0.6766 -0.0095 0.0000 0.0000 -0.0152 0.0000 0.0000 -0.0043 -0.0081 ( 45.19%) 0.6722* C 2 s( 26.11%)p 2.83( 73.82%)d 0.00( 0.07%) 0.0000 0.5110 -0.0062 -0.0001 0.4990 0.0062 -0.6993 -0.0128 0.0000 0.0000 -0.0242 0.0000 0.0000 -0.0016 -0.0103 8. (1.99435) BD ( 1) C 1- H 6 ( 58.66%) 0.7659* C 1 s( 23.34%)p 3.28( 76.56%)d 0.00( 0.09%) 0.0000 0.4831 -0.0017 0.0007 0.8473 0.0059 0.2184 -0.0026 0.0000 0.0000 0.0107 0.0000 0.0000 0.0249 -0.0146 ( 41.34%) 0.6429* H 6 s(100.00%) 1.0000 0.0078 9. (1.99288) BD ( 1) C 1- H 7 ( 59.72%) 0.7728* C 1 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) 0.0000 0.4812 -0.0002 0.0007 -0.1459 0.0001 -0.4969 -0.0042 0.7067 0.0008 0.0045 -0.0048 -0.0247 -0.0090 0.0130 ( 40.28%) 0.6346* H 7 s(100.00%) 1.0000 0.0047 10. (1.99288) BD ( 1) C 1- H 8 ( 59.72%) 0.7728* C 1 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) 0.0000 0.4812 -0.0002 0.0007 -0.1459 0.0001 -0.4969 -0.0042 -0.7067 -0.0008 0.0045 0.0048 0.0247 -0.0090 0.0130 ( 40.28%) 0.6346* H 8 s(100.00%) 1.0000 0.0047 11. (1.99700) BD ( 1) C 2- O 3 ( 37.09%) 0.6090* C 2 s( 29.53%)p 2.38( 70.36%)d 0.00( 0.11%) 0.0000 0.5402 -0.0589 0.0026 -0.8150 -0.0659 -0.1870 -0.0059 0.0000 0.0000 0.0137 0.0000 0.0000 0.0260 -0.0162 ( 62.91%) 0.7932* O 3 s( 35.04%)p 1.85( 64.72%)d 0.01( 0.25%) 0.0000 0.5910 -0.0319 0.0000 0.7748 0.0160 0.2159 0.0056 0.0000 0.0000 0.0205 0.0000 0.0000 0.0381 -0.0249 12. (1.98434) BD ( 1) C 2- H 4 ( 55.34%) 0.7439* C 2 s( 22.25%)p 3.49( 77.64%)d 0.00( 0.11%) 0.0000 0.4710 0.0254 -0.0007 0.2005 -0.0236 0.4862 -0.0008 0.7064 -0.0125 0.0121 0.0186 0.0210 -0.0057 0.0115 ( 44.66%) 0.6683* H 4 s(100.00%) 0.9997 0.0226 13. (1.98434) BD ( 1) C 2- H 5 ( 55.34%) 0.7439* C 2 s( 22.25%)p 3.49( 77.64%)d 0.00( 0.11%) 0.0000 0.4710 0.0254 -0.0007 0.2005 -0.0236 0.4862 -0.0008 -0.7064 0.0125 0.0121 -0.0186 -0.0210 -0.0057 0.0115 ( 44.66%) 0.6683* H 5 s(100.00%) 0.9997 0.0226 ---------------- non-Lewis ---------------------------------------------------- 14. (0.07609) BD*( 1) C 1- C 2 ( 45.19%) 0.6722* C 1 s( 30.33%)p 2.30( 69.63%)d 0.00( 0.03%) 0.0000 -0.5508 0.0035 0.0022 0.4883 -0.0007 -0.6766 0.0095 0.0000 0.0000 0.0152 0.0000 0.0000 0.0043 0.0081 ( 54.81%) -0.7404* C 2 s( 26.11%)p 2.83( 73.82%)d 0.00( 0.07%) 0.0000 -0.5110 0.0062 0.0001 -0.4990 -0.0062 0.6993 0.0128 0.0000 0.0000 0.0242 0.0000 0.0000 0.0016 0.0103 15. (0.01841) BD*( 1) C 1- H 6 ( 41.34%) 0.6429* C 1 s( 23.34%)p 3.28( 76.56%)d 0.00( 0.09%) 0.0000 -0.4831 0.0017 -0.0007 -0.8473 -0.0059 -0.2184 0.0026 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0249 0.0146 ( 58.66%) -0.7659* H 6 s(100.00%) -1.0000 -0.0078 16. (0.01396) BD*( 1) C 1- H 7 ( 40.28%) 0.6346* C 1 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) 0.0000 -0.4812 0.0002 -0.0007 0.1459 -0.0001 0.4969 0.0042 -0.7067 -0.0008 -0.0045 0.0048 0.0247 0.0090 -0.0130 ( 59.72%) -0.7728* H 7 s(100.00%) -1.0000 -0.0047 17. (0.01396) BD*( 1) C 1- H 8 ( 40.28%) 0.6346* C 1 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) 0.0000 -0.4812 0.0002 -0.0007 0.1459 -0.0001 0.4969 0.0042 0.7067 0.0008 -0.0045 -0.0048 -0.0247 0.0090 -0.0130 ( 59.72%) -0.7728* H 8 s(100.00%) -1.0000 -0.0047 18. (0.00547) BD*( 1) C 2- O 3 ( 62.91%) 0.7932* C 2 s( 29.53%)p 2.38( 70.36%)d 0.00( 0.11%) 0.0000 0.5402 -0.0589 0.0026 -0.8150 -0.0659 -0.1870 -0.0059 0.0000 0.0000 0.0137 0.0000 0.0000 0.0260 -0.0162 ( 37.09%) -0.6090* O 3 s( 35.04%)p 1.85( 64.72%)d 0.01( 0.25%) 0.0000 0.5910 -0.0319 0.0000 0.7748 0.0160 0.2159 0.0056 0.0000 0.0000 0.0205 0.0000 0.0000 0.0381 -0.0249 19. (0.10720) BD*( 1) C 2- H 4 ( 44.66%) 0.6683* C 2 s( 22.25%)p 3.49( 77.64%)d 0.00( 0.11%) 0.0000 -0.4710 -0.0254 0.0007 -0.2005 0.0236 -0.4862 0.0008 -0.7064 0.0125 -0.0121 -0.0186 -0.0210 0.0057 -0.0115 ( 55.34%) -0.7439* H 4 s(100.00%) -0.9997 -0.0226 20. (0.10720) BD*( 1) C 2- H 5 ( 44.66%) 0.6683* C 2 s( 22.25%)p 3.49( 77.64%)d 0.00( 0.11%) 0.0000 -0.4710 -0.0254 0.0007 -0.2005 0.0236 -0.4862 0.0008 0.7064 -0.0125 -0.0121 0.0186 0.0210 0.0057 -0.0115 ( 55.34%) -0.7439* H 5 s(100.00%) -0.9997 -0.0226 21. (0.00224) RY ( 1) C 1 s( 15.23%)p 5.50( 83.82%)d 0.06( 0.95%) 0.0000 -0.0043 0.3900 0.0134 0.0078 -0.5727 0.0000 -0.7143 0.0000 0.0000 -0.0843 0.0000 0.0000 -0.0379 0.0310 22. (0.00115) RY ( 2) C 1 s( 0.00%)p 1.00( 96.34%)d 0.04( 3.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.9815 0.0000 -0.1312 -0.1394 0.0000 0.0000 23. (0.00104) RY ( 3) C 1 s( 13.99%)p 4.37( 61.08%)d 1.78( 24.93%) 0.0000 -0.0046 0.3730 0.0269 0.0091 0.7012 0.0081 -0.3449 0.0000 0.0000 0.1362 0.0000 0.0000 -0.4709 0.0948 24. (0.00040) RY ( 4) C 1 s( 0.00%)p 1.00( 1.01%)d97.71( 98.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0311 0.0957 0.0000 -0.2949 0.9502 0.0000 0.0000 25. (0.00010) RY ( 5) C 1 s( 39.05%)p 0.13( 5.16%)d 1.43( 55.80%) 0.0000 0.0015 0.5867 -0.2150 -0.0240 0.2081 -0.0123 0.0870 0.0000 0.0000 0.1091 0.0000 0.0000 0.6642 -0.3238 26. (0.00007) RY ( 6) C 1 s( 33.51%)p 1.30( 43.40%)d 0.69( 23.09%) 27. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 2.78%)d35.01( 97.22%) 28. (0.00000) RY ( 8) C 1 s( 83.16%)p 0.04( 3.46%)d 0.16( 13.38%) 29. (0.00000) RY ( 9) C 1 s( 4.68%)p 0.59( 2.75%)d19.77( 92.57%) 30. (0.00000) RY (10) C 1 s( 10.40%)p 0.05( 0.50%)d 8.57( 89.10%) 31. (0.01119) RY ( 1) C 2 s( 10.42%)p 7.99( 83.21%)d 0.61( 6.37%) 0.0000 0.0530 0.3167 0.0329 -0.0604 0.9087 0.0091 -0.0513 0.0000 0.0000 -0.1980 0.0000 0.0000 0.1464 -0.0550 32. (0.00578) RY ( 2) C 2 s( 25.72%)p 1.43( 36.82%)d 1.46( 37.46%) 0.0000 0.0105 0.5067 0.0175 -0.0216 0.0132 -0.0436 0.6047 0.0000 0.0000 0.5854 0.0000 0.0000 -0.1746 0.0370 33. (0.00409) RY ( 3) C 2 s( 0.00%)p 1.00( 36.41%)d 1.75( 63.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0167 0.6031 0.0000 0.7562 0.2531 0.0000 0.0000 34. (0.00107) RY ( 4) C 2 s( 0.00%)p 1.00( 51.97%)d 0.92( 48.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0399 0.7198 0.0000 -0.3790 -0.5803 0.0000 0.0000 35. (0.00078) RY ( 5) C 2 s( 25.22%)p 1.95( 49.29%)d 1.01( 25.49%) 0.0000 -0.0038 0.4985 -0.0614 -0.0351 -0.0986 -0.0265 -0.6937 0.0000 0.0000 0.1393 0.0000 0.0000 -0.4575 0.1619 36. (0.00006) RY ( 6) C 2 s( 51.81%)p 0.13( 6.63%)d 0.80( 41.56%) 37. (0.00000) RY ( 7) C 2 s( 53.42%)p 0.23( 12.36%)d 0.64( 34.22%) 38. (0.00000) RY ( 8) C 2 s( 27.45%)p 0.37( 10.28%)d 2.27( 62.27%) 39. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 11.78%)d 7.49( 88.22%) 40. (0.00000) RY (10) C 2 s( 5.82%)p 0.31( 1.79%)d15.87( 92.39%) 41. (0.00177) RY ( 1) O 3 s( 0.00%)p 1.00( 98.99%)d 0.01( 1.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.9949 0.0000 0.0485 0.0880 0.0000 0.0000 42. (0.00174) RY ( 2) O 3 s( 2.65%)p36.15( 95.96%)d 0.52( 1.39%) 0.0000 0.0006 0.1611 0.0243 0.0044 -0.2695 0.0058 0.9417 0.0000 0.0000 0.0985 0.0000 0.0000 -0.0473 0.0443 43. (0.00005) RY ( 3) O 3 s( 28.37%)p 0.98( 27.78%)d 1.55( 43.85%) 44. (0.00002) RY ( 4) O 3 s( 24.53%)p 0.65( 15.93%)d 2.43( 59.54%) 45. (0.00000) RY ( 5) O 3 s( 51.58%)p 0.83( 42.95%)d 0.11( 5.47%) 46. (0.00000) RY ( 6) O 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 47. (0.00000) RY ( 7) O 3 s( 14.37%)p 0.66( 9.49%)d 5.30( 76.13%) 48. (0.00000) RY ( 8) O 3 s( 0.00%)p 1.00( 1.04%)d95.33( 98.96%) 49. (0.00000) RY ( 9) O 3 s( 76.30%)p 0.02( 1.37%)d 0.29( 22.33%) 50. (0.00000) RY (10) O 3 s( 2.10%)p 3.33( 6.99%)d43.30( 90.91%) 51. (0.00848) RY ( 1) H 4 s(100.00%) -0.0226 0.9997 52. (0.00848) RY ( 1) H 5 s(100.00%) -0.0226 0.9997 53. (0.00607) RY ( 1) H 6 s(100.00%) -0.0078 1.0000 54. (0.00427) RY ( 1) H 7 s(100.00%) -0.0047 1.0000 55. (0.00427) RY ( 1) H 8 s(100.00%) -0.0047 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) O 3 -- -- 90.0 191.9 -- -- -- -- 5. LP ( 2) O 3 -- -- 179.6 9.4 -- -- -- -- 6. LP ( 3) O 3 -- -- 90.0 285.0 -- -- -- -- 7. BD ( 1) C 1- C 2 90.0 128.2 90.0 126.3 1.9 90.0 307.2 1.0 11. BD ( 1) C 2- O 3 90.0 193.9 -- -- -- 90.0 15.6 1.6 12. BD ( 1) C 2- H 4 39.8 58.9 37.6 65.5 4.7 -- -- -- 13. BD ( 1) C 2- H 5 140.2 58.9 142.4 65.5 4.7 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) O 3 14. BD*( 1) C 1- C 2 0.77 0.84 0.023 4. LP ( 1) O 3 19. BD*( 1) C 2- H 4 0.66 0.84 0.021 4. LP ( 1) O 3 20. BD*( 1) C 2- H 5 0.66 0.84 0.021 4. LP ( 1) O 3 31. RY ( 1) C 2 5.44 1.21 0.072 4. LP ( 1) O 3 32. RY ( 2) C 2 1.02 1.85 0.039 5. LP ( 2) O 3 19. BD*( 1) C 2- H 4 18.59 0.50 0.086 5. LP ( 2) O 3 20. BD*( 1) C 2- H 5 18.59 0.50 0.086 5. LP ( 2) O 3 33. RY ( 3) C 2 2.75 1.72 0.061 5. LP ( 2) O 3 34. RY ( 4) C 2 0.64 1.68 0.029 6. LP ( 3) O 3 14. BD*( 1) C 1- C 2 21.29 0.50 0.092 6. LP ( 3) O 3 15. BD*( 1) C 1- H 6 1.58 0.54 0.026 6. LP ( 3) O 3 19. BD*( 1) C 2- H 4 6.44 0.50 0.051 6. LP ( 3) O 3 20. BD*( 1) C 2- H 5 6.44 0.50 0.051 6. LP ( 3) O 3 31. RY ( 1) C 2 1.01 0.88 0.027 6. LP ( 3) O 3 32. RY ( 2) C 2 1.68 1.51 0.045 6. LP ( 3) O 3 35. RY ( 5) C 2 0.52 1.38 0.024 6. LP ( 3) O 3 37. RY ( 7) C 2 0.67 2.51 0.037 7. BD ( 1) C 1- C 2 15. BD*( 1) C 1- H 6 0.56 0.88 0.020 7. BD ( 1) C 1- C 2 16. BD*( 1) C 1- H 7 0.54 0.90 0.020 7. BD ( 1) C 1- C 2 17. BD*( 1) C 1- H 8 0.54 0.90 0.020 7. BD ( 1) C 1- C 2 42. RY ( 2) O 3 0.99 1.60 0.036 7. BD ( 1) C 1- C 2 53. RY ( 1) H 6 0.64 1.11 0.024 7. BD ( 1) C 1- C 2 54. RY ( 1) H 7 0.54 1.12 0.022 7. BD ( 1) C 1- C 2 55. RY ( 1) H 8 0.54 1.12 0.022 8. BD ( 1) C 1- H 6 18. BD*( 1) C 2- O 3 2.27 1.01 0.043 9. BD ( 1) C 1- H 7 20. BD*( 1) C 2- H 5 1.88 0.84 0.035 10. BD ( 1) C 1- H 8 19. BD*( 1) C 2- H 4 1.88 0.84 0.035 11. BD ( 1) C 2- O 3 15. BD*( 1) C 1- H 6 0.97 1.10 0.029 12. BD ( 1) C 2- H 4 17. BD*( 1) C 1- H 8 3.33 0.84 0.047 12. BD ( 1) C 2- H 4 41. RY ( 1) O 3 0.80 1.56 0.032 13. BD ( 1) C 2- H 5 16. BD*( 1) C 1- H 7 3.33 0.84 0.047 13. BD ( 1) C 2- H 5 41. RY ( 1) O 3 0.80 1.56 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H5O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -9.96425 2. CR ( 1) C 2 2.00000 -9.98238 3. CR ( 1) O 3 2.00000 -18.77380 4. LP ( 1) O 3 1.98318 -0.25551 31(v),32(v),14(v),19(v) 20(v) 5. LP ( 2) O 3 1.83753 0.07811 19(v),20(v),33(v),34(v) 6. LP ( 3) O 3 1.83484 0.07742 14(v),19(v),20(v),32(v) 15(r),31(v),37(v),35(v) 7. BD ( 1) C 1- C 2 1.99331 -0.26511 42(v),53(v),15(g),54(v) 55(v),16(g),17(g) 8. BD ( 1) C 1- H 6 1.99435 -0.26393 18(v) 9. BD ( 1) C 1- H 7 1.99288 -0.25688 20(v) 10. BD ( 1) C 1- H 8 1.99288 -0.25688 19(v) 11. BD ( 1) C 2- O 3 1.99700 -0.48058 15(v) 12. BD ( 1) C 2- H 4 1.98434 -0.20033 17(v),41(v) 13. BD ( 1) C 2- H 5 1.98434 -0.20033 16(v),41(v) ------ non-Lewis ---------------------------------- 14. BD*( 1) C 1- C 2 0.07609 0.58109 15. BD*( 1) C 1- H 6 0.01841 0.61789 16. BD*( 1) C 1- H 7 0.01396 0.63693 17. BD*( 1) C 1- H 8 0.01396 0.63693 18. BD*( 1) C 2- O 3 0.00547 0.75041 19. BD*( 1) C 2- H 4 0.10720 0.57999 20. BD*( 1) C 2- H 5 0.10720 0.57999 21. RY ( 1) C 1 0.00224 0.94095 22. RY ( 2) C 1 0.00115 0.83265 23. RY ( 3) C 1 0.00104 1.25948 24. RY ( 4) C 1 0.00040 2.25072 25. RY ( 5) C 1 0.00010 2.12227 26. RY ( 6) C 1 0.00007 1.56306 27. RY ( 7) C 1 0.00000 2.11897 28. RY ( 8) C 1 0.00000 3.55333 29. RY ( 9) C 1 0.00000 2.37023 30. RY (10) C 1 0.00000 2.42261 31. RY ( 1) C 2 0.01119 0.95286 32. RY ( 2) C 2 0.00578 1.59035 33. RY ( 3) C 2 0.00409 1.79407 34. RY ( 4) C 2 0.00107 1.75593 35. RY ( 5) C 2 0.00078 1.45511 36. RY ( 6) C 2 0.00006 3.41577 37. RY ( 7) C 2 0.00000 2.58760 38. RY ( 8) C 2 0.00000 2.53719 39. RY ( 9) C 2 0.00000 1.97899 40. RY (10) C 2 0.00000 2.38427 41. RY ( 1) O 3 0.00177 1.35544 42. RY ( 2) O 3 0.00174 1.33665 43. RY ( 3) O 3 0.00005 1.88236 44. RY ( 4) O 3 0.00002 2.77256 45. RY ( 5) O 3 0.00000 1.32778 46. RY ( 6) O 3 0.00000 2.22222 47. RY ( 7) O 3 0.00000 2.52007 48. RY ( 8) O 3 0.00000 2.29027 49. RY ( 9) O 3 0.00000 3.41371 50. RY (10) O 3 0.00000 2.34847 51. RY ( 1) H 4 0.00848 0.91757 52. RY ( 1) H 5 0.00848 0.91757 53. RY ( 1) H 6 0.00607 0.84257 54. RY ( 1) H 7 0.00427 0.85026 55. RY ( 1) H 8 0.00427 0.85026 ------------------------------- Total Lewis 25.59462 ( 98.4408%) Valence non-Lewis 0.34227 ( 1.3164%) Rydberg non-Lewis 0.06311 ( 0.2427%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 3 3 END BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 S 2 4 S 2 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 5000 Memory requirements : 89064896 words of 99790766 available 5 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 6 bonding pattern(s); 1 was retained Delocalization list threshold set to 2.13 kcal/mol for reference 1 Reference 1: rho*=0.40538, f(w)=0.86731 converged after 18 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.40538 0.03921 0.86731 0.88667 0.88667 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 1 1 2. C 1 0 1 1 1 0 0 0 3. O 0 1 3 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 6. H 1 0 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 82.48 2 (2) 5.79 C 2- O 3, ( C 2- H 4), ( O 3), H 4 3 (2) 5.79 C 2- O 3, ( C 2- H 5), ( O 3), H 5 4 4.24 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 5 0.72 C 1- C 2, ( C 1- H 8), ( C 2- H 4), H 8 6 0.72 C 1- C 2, ( C 1- H 7), ( C 2- H 5), H 7 7 0.26 C 1- C 2, ( C 1- H 6), ( C 2- O 3), O 3 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0424 0.9746 0.0000 0.0000 0.0000 0.9974 0.9928 0.9928 c --- 0.8655 0.0000 0.0000 0.0000 0.8246 0.7997 0.7997 i --- 0.1091 0.0000 0.0000 0.0000 0.1728 0.1931 0.1931 2. C t 0.9746 0.0000 1.1556 0.9349 0.9349 0.0000 0.0000 0.0000 c 0.8655 --- 0.7444 0.8350 0.8350 0.0000 0.0000 0.0000 i 0.1091 --- 0.4112 0.0999 0.0999 0.0000 0.0000 0.0000 3. O t 0.0000 1.1556 2.8444 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7444 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4112 --- 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9349 0.0000 0.0579 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8350 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0999 0.0000 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9349 0.0000 0.0000 0.0579 0.0000 0.0000 0.0000 c 0.0000 0.8350 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0999 0.0000 0.0000 --- 0.0000 0.0000 0.0000 6. H t 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8246 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.1728 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.0000 c 0.7997 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.1931 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 c 0.7997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9576 3.2895 0.6680 2. C 4.0000 3.2800 0.7200 3. O 1.1556 0.7444 0.4112 4. H 0.9349 0.8350 0.0999 5. H 0.9349 0.8350 0.0999 6. H 0.9974 0.8246 0.1728 7. H 0.9928 0.7997 0.1931 8. H 0.9928 0.7997 0.1931 $NRTSTR STR ! Wgt = 82.48% LONE 3 3 END BOND S 1 2 S 1 6 S 1 7 S 1 8 S 2 3 S 2 4 S 2 5 END END $END NBO analysis completed in 0.17 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 89358001 words (681.75 MB) Maximum scratch memory used by G09NBO was 13083 words (0.10 MB) Read Unf file /scratch/webmo-5066/607002/Gau-8524.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H5O(-1) ethoxide NAtoms= 8 NBasis= 55 NBsUse= 55 ICharg= -1 Multip= 1 NE= 26 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 8 LenBuf= 4000 N= 8 0 0 0 0 Recovered energy= -154.397519335 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C2H5O1(1-)\BESSELMAN\02-Sep-2 018\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C2H5O(-1) ethoxide\\-1,1\C\C,1,1.572046052\O,2,1.312436536,1,114. 3094617\H,2,1.159356424,1,103.0242557,3,127.9212563,0\H,2,1.159356424, 1,103.0242557,3,-127.9212563,0\H,1,1.108214292,2,113.9384256,3,180.,0\ H,1,1.101236364,2,109.3318345,3,-58.3762012,0\H,1,1.101236364,2,109.33 18345,3,58.3762012,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-154.3975 193\RMSD=9.632e-09\Dipole=-0.6276944,0.,-1.0902682\Quadrupole=-0.66697 09,2.2217424,-1.5547716,0.,-2.3218271,0.\PG=CS [SG(C2H1O1),X(H4)]\\@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 2 15:22:56 2018.