Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61840/Gau-464431.inp" -scrdir="/scratch/webmo-1704971/61840/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 464432. 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; ------------------ C2H3O2(-1)-Acetate ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.57562 B2 1.25771 B3 1.25655 B4 1.10002 B5 1.10001 B6 1.09768 A1 114.31562 A2 115.85728 A3 110.0265 A4 110.02795 A5 112.26216 D1 179.97452 D2 -58.43261 D3 58.43523 D4 -179.99722 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 1.575624 3 8 0 1.146143 0.000000 2.093503 4 8 0 -1.130747 0.000503 2.123643 5 1 0 0.541040 0.880571 -0.376706 6 1 0 0.540993 -0.880585 -0.376731 7 1 0 -1.015856 0.000049 -0.415849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575624 0.000000 3 O 2.386713 1.257714 0.000000 4 O 2.405920 1.256548 2.277089 0.000000 5 H 1.100017 2.209009 2.691373 3.133869 0.000000 6 H 1.100014 2.209025 2.691411 3.134151 1.761156 7 H 1.097676 2.235604 3.312264 2.542090 1.789071 6 7 6 H 0.000000 7 H 1.789085 0.000000 Stoichiometry C2H3O2(1-) Framework group C1[X(C2H3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354455 -0.054480 0.000013 2 6 0 0.220165 0.001750 -0.000156 3 8 0 0.696812 1.165645 0.000040 4 8 0 0.808189 -1.108719 0.000040 5 1 0 -1.750128 0.472582 0.880743 6 1 0 -1.750354 0.472914 -0.880413 7 1 0 -1.733786 -1.084529 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3262172 9.8842155 5.4562280 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 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 **** 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 **** There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.2171449656 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.32D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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. Keep R1 ints in memory in canonical form, NReq=3335473. 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) = -228.497911350 A.U. after 13 cycles NFock= 13 Conv=0.94D-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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.84705 -18.84433 -10.04016 -9.98110 -0.77709 Alpha occ. eigenvalues -- -0.69290 -0.50608 -0.27069 -0.22312 -0.21511 Alpha occ. eigenvalues -- -0.18658 -0.15117 -0.12939 -0.00778 0.00299 Alpha occ. eigenvalues -- 0.00959 Alpha virt. eigenvalues -- 0.28430 0.29370 0.34651 0.37164 0.43647 Alpha virt. eigenvalues -- 0.54554 0.61686 0.74742 0.77789 0.81519 Alpha virt. eigenvalues -- 0.84656 0.86356 0.91807 1.00228 1.05123 Alpha virt. eigenvalues -- 1.05660 1.11192 1.13718 1.16283 1.21581 Alpha virt. eigenvalues -- 1.30628 1.30926 1.32257 1.38886 1.64275 Alpha virt. eigenvalues -- 1.70645 1.77091 1.83672 1.97679 2.03617 Alpha virt. eigenvalues -- 2.04196 2.09216 2.12094 2.14777 2.18939 Alpha virt. eigenvalues -- 2.24092 2.33778 2.43588 2.44318 2.65315 Alpha virt. eigenvalues -- 2.68643 2.97248 3.04413 3.14370 3.16536 Alpha virt. eigenvalues -- 3.34920 4.07497 4.32686 4.38041 4.65405 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.84705 -18.84433 -10.04016 -9.98110 -0.77709 1 1 C 1S 0.00001 0.00003 0.00117 0.99291 -0.02469 2 2S 0.00013 0.00021 -0.00022 0.04997 0.04679 3 2PX 0.00002 0.00001 -0.00024 -0.00048 0.03099 4 2PY 0.00003 0.00003 0.00001 0.00010 0.00169 5 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 6 3S -0.00056 -0.00094 0.00462 -0.01700 0.00812 7 3PX -0.00047 -0.00050 0.00248 -0.00068 -0.00444 8 3PY -0.00080 0.00033 -0.00000 -0.00011 -0.00134 9 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.00001 10 4XX -0.00006 -0.00005 -0.00050 -0.00932 0.00797 11 4YY 0.00001 -0.00001 -0.00017 -0.00912 -0.00063 12 4ZZ 0.00001 0.00007 -0.00018 -0.00912 -0.00064 13 4XY -0.00004 0.00002 -0.00001 0.00002 0.00029 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 -0.00000 -0.00000 0.99298 -0.00144 -0.14089 17 2S 0.00049 0.00048 0.04791 -0.00041 0.27330 18 2PX 0.00005 0.00005 0.00026 0.00004 0.08309 19 2PY -0.00013 0.00014 0.00001 -0.00002 0.00181 20 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00004 21 3S -0.00249 -0.00229 -0.00718 0.00358 0.09261 22 3PX -0.00182 -0.00158 0.00451 -0.00269 -0.03416 23 3PY 0.00322 -0.00296 0.00013 -0.00073 0.00069 24 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00001 25 4XX -0.00014 -0.00010 -0.00902 -0.00038 -0.01490 26 4YY -0.00054 -0.00058 -0.00787 -0.00021 0.01804 27 4ZZ -0.00004 -0.00005 -0.00942 -0.00020 -0.02412 28 4XY 0.00027 -0.00022 -0.00008 -0.00001 -0.00230 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 -0.00139 0.99276 -0.00009 -0.00008 -0.12901 32 2S 0.00015 0.02567 0.00031 -0.00036 0.27801 33 2PX -0.00009 -0.00036 0.00012 0.00004 -0.03817 34 2PY -0.00001 -0.00084 0.00003 0.00003 -0.10337 35 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00001 36 3S -0.00110 0.01352 -0.00192 0.00150 0.26493 37 3PX 0.00052 -0.00053 -0.00009 -0.00007 -0.00854 38 3PY -0.00006 -0.00145 0.00186 -0.00048 -0.04081 39 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 40 4XX 0.00013 -0.00802 0.00017 -0.00014 -0.00595 41 4YY 0.00011 -0.00775 -0.00036 -0.00012 0.00893 42 4ZZ 0.00010 -0.00810 0.00038 -0.00035 -0.00496 43 4XY 0.00006 0.00015 -0.00022 0.00003 0.00583 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 O 1S 0.99274 0.00146 -0.00009 -0.00002 -0.13199 47 2S 0.02560 0.00019 0.00032 -0.00013 0.28397 48 2PX -0.00043 -0.00010 0.00012 0.00000 -0.04890 49 2PY 0.00080 0.00000 -0.00002 -0.00003 0.10082 50 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 51 3S 0.01398 -0.00083 -0.00206 0.00015 0.27436 52 3PX -0.00077 0.00050 0.00011 0.00025 -0.01329 53 3PY 0.00147 0.00016 -0.00190 0.00027 0.04075 54 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 55 4XX -0.00804 0.00010 0.00014 -0.00004 -0.00522 56 4YY -0.00782 0.00006 -0.00032 0.00003 0.00752 57 4ZZ -0.00815 0.00007 0.00039 -0.00017 -0.00516 58 4XY -0.00020 -0.00006 0.00028 -0.00000 -0.00753 59 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 60 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 61 5 H 1S 0.00004 0.00005 -0.00022 -0.00008 0.01019 62 2S 0.00008 -0.00002 0.00026 0.00282 0.00201 63 6 H 1S 0.00004 0.00005 -0.00022 -0.00008 0.01019 64 2S 0.00008 -0.00002 0.00026 0.00282 0.00202 65 7 H 1S 0.00001 0.00009 -0.00019 -0.00008 0.01038 66 2S -0.00047 -0.00003 0.00009 0.00274 0.00021 6 7 8 9 10 O O O O O Eigenvalues -- -0.69290 -0.50608 -0.27069 -0.22312 -0.21511 1 1 C 1S -0.00129 -0.19092 0.02025 0.00000 0.00344 2 2S 0.00301 0.36994 -0.03990 -0.00000 -0.00607 3 2PX 0.00038 -0.02207 0.29998 0.00007 -0.01200 4 2PY 0.01658 0.00627 0.01012 -0.00002 0.41191 5 2PZ -0.00000 0.00001 -0.00005 0.39631 0.00002 6 3S -0.00047 0.33614 -0.02286 0.00000 -0.01334 7 3PX 0.00001 -0.02347 0.13490 0.00003 -0.00273 8 3PY 0.01740 -0.00398 -0.00482 -0.00001 0.18297 9 3PZ 0.00000 -0.00000 -0.00003 0.17711 0.00001 10 4XX -0.00007 -0.00434 0.01535 -0.00000 -0.00006 11 4YY -0.00028 0.00173 -0.00971 -0.00001 -0.01465 12 4ZZ 0.00067 0.00246 -0.00765 0.00001 0.01540 13 4XY 0.00328 -0.00029 0.00100 0.00000 -0.01527 14 4XZ 0.00000 0.00000 -0.00000 -0.01219 0.00000 15 4YZ -0.00000 -0.00000 -0.00000 0.01813 -0.00001 16 2 C 1S -0.00143 -0.02790 -0.12924 0.00000 0.00055 17 2S 0.00279 0.05565 0.29307 -0.00000 -0.00104 18 2PX -0.01376 -0.15011 -0.18075 -0.00001 0.00391 19 2PY 0.27419 -0.00784 -0.00934 -0.00001 0.11242 20 2PZ 0.00000 -0.00000 -0.00001 0.18018 0.00001 21 3S 0.00185 0.05252 0.20411 -0.00002 -0.00024 22 3PX 0.00037 -0.02590 -0.07656 -0.00000 0.00478 23 3PY -0.01456 0.00500 0.00693 -0.00000 0.00078 24 3PZ 0.00000 0.00000 -0.00002 0.08183 0.00001 25 4XX -0.00248 0.01431 -0.00661 -0.00000 0.00101 26 4YY 0.00274 -0.01125 -0.01796 -0.00000 -0.00165 27 4ZZ -0.00023 -0.00098 -0.00877 0.00000 0.00064 28 4XY 0.02939 0.00078 0.00049 0.00000 -0.01370 29 4XZ -0.00000 -0.00000 -0.00000 -0.00566 0.00000 30 4YZ 0.00001 -0.00000 -0.00000 0.00097 0.00000 31 3 O 1S -0.15227 0.03652 0.07235 0.00000 0.03220 32 2S 0.32707 -0.07857 -0.15364 -0.00001 -0.06981 33 2PX -0.04942 -0.02642 -0.12445 -0.00002 -0.08558 34 2PY -0.08537 0.01372 -0.12852 -0.00002 -0.07058 35 2PZ -0.00002 0.00000 -0.00003 0.11007 -0.00001 36 3S 0.33856 -0.10284 -0.25782 -0.00001 -0.11683 37 3PX -0.02035 -0.00999 -0.06545 -0.00001 -0.05333 38 3PY -0.02271 0.00545 -0.08121 -0.00001 -0.03868 39 3PZ -0.00001 0.00000 -0.00001 0.06478 -0.00001 40 4XX -0.00450 0.00443 0.00853 0.00000 0.00540 41 4YY -0.00214 0.00013 0.01430 0.00000 0.00446 42 4ZZ -0.00605 0.00138 0.00160 -0.00000 -0.00003 43 4XY 0.00615 0.00212 0.01138 0.00000 0.00443 44 4XZ 0.00000 0.00000 0.00000 -0.00436 0.00000 45 4YZ 0.00000 -0.00000 0.00000 -0.00750 0.00000 46 4 O 1S 0.15052 0.03353 0.07169 0.00001 -0.03155 47 2S -0.32332 -0.07411 -0.15552 -0.00001 0.07025 48 2PX 0.05641 -0.02453 -0.13787 -0.00003 0.10282 49 2PY -0.07859 -0.01549 0.11769 0.00003 -0.05185 50 2PZ 0.00002 0.00000 -0.00003 0.10434 0.00002 51 3S -0.33561 -0.08561 -0.24061 -0.00003 0.10930 52 3PX 0.02229 -0.01160 -0.07773 -0.00002 0.06453 53 3PY -0.02003 -0.00439 0.07854 0.00001 -0.02943 54 3PZ 0.00001 0.00000 -0.00002 0.06088 0.00002 55 4XX 0.00357 0.00402 0.00942 0.00000 -0.00627 56 4YY 0.00334 -0.00109 0.01119 0.00000 -0.00239 57 4ZZ 0.00594 0.00058 0.00043 -0.00000 0.00090 58 4XY 0.00623 -0.00180 -0.01211 -0.00000 0.00457 59 4XZ -0.00000 0.00000 0.00000 -0.00471 -0.00000 60 4YZ 0.00000 0.00000 -0.00000 0.00707 0.00000 61 5 H 1S 0.00282 0.13534 -0.08078 0.20936 0.12976 62 2S 0.00081 0.04593 -0.06607 0.20018 0.12347 63 6 H 1S 0.00282 0.13534 -0.08077 -0.20934 0.12982 64 2S 0.00081 0.04592 -0.06606 -0.20016 0.12353 65 7 H 1S -0.00324 0.13024 -0.08572 -0.00003 -0.25289 66 2S 0.00137 0.03738 -0.08119 -0.00003 -0.23477 11 12 13 14 15 O O O O O Eigenvalues -- -0.18658 -0.15117 -0.12939 -0.00778 0.00299 1 1 C 1S 0.00507 -0.00055 -0.00000 0.00000 -0.05437 2 2S -0.00522 0.00191 0.00000 0.00000 0.09956 3 2PX -0.20311 -0.00164 -0.00002 0.00000 0.26762 4 2PY -0.00924 -0.14007 -0.00000 -0.00002 -0.00575 5 2PZ 0.00004 0.00000 -0.17910 -0.01323 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0.00000 61 62 63 64 65 61 5 H 1S 0.21212 62 2S 0.12369 0.19580 63 6 H 1S -0.00039 -0.00662 0.21212 64 2S -0.00662 -0.01951 0.12370 0.19585 65 7 H 1S -0.00046 -0.00755 -0.00046 -0.00755 0.21258 66 2S -0.00715 -0.01691 -0.00714 -0.01691 0.12479 66 66 2S 0.21915 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.68552 3 2PX 0.71624 4 2PY 0.69481 5 2PZ 0.68408 6 3S 0.63937 7 3PX 0.40572 8 3PY 0.32350 9 3PZ 0.33441 10 4XX -0.00264 11 4YY 0.00406 12 4ZZ 0.00521 13 4XY 0.00737 14 4XZ 0.00635 15 4YZ 0.00634 16 2 C 1S 1.99204 17 2S 0.71703 18 2PX 0.67042 19 2PY 0.72952 20 2PZ 0.50690 21 3S 0.29064 22 3PX 0.14534 23 3PY 0.02487 24 3PZ 0.32586 25 4XX 0.00525 26 4YY 0.02572 27 4ZZ -0.02979 28 4XY 0.04002 29 4XZ 0.00494 30 4YZ 0.02998 31 3 O 1S 1.99255 32 2S 0.88457 33 2PX 1.06597 34 2PY 0.91452 35 2PZ 0.90733 36 3S 1.03540 37 3PX 0.68551 38 3PY 0.51411 39 3PZ 0.65749 40 4XX -0.01469 41 4YY -0.00353 42 4ZZ -0.01257 43 4XY 0.00629 44 4XZ 0.00126 45 4YZ 0.00624 46 4 O 1S 1.99252 47 2S 0.88710 48 2PX 1.05688 49 2PY 0.93225 50 2PZ 0.89776 51 3S 1.03146 52 3PX 0.65804 53 3PY 0.54249 54 3PZ 0.65638 55 4XX -0.01354 56 4YY -0.00473 57 4ZZ -0.01172 58 4XY 0.00687 59 4XZ 0.00189 60 4YZ 0.00567 61 5 H 1S 0.52809 62 2S 0.38331 63 6 H 1S 0.52810 64 2S 0.38334 65 7 H 1S 0.52959 66 2S 0.38674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.633405 0.214090 -0.149296 -0.139486 0.327752 0.327677 2 C 0.214090 4.281105 0.490714 0.529818 -0.014537 -0.014523 3 O -0.149296 0.490714 8.370558 -0.088265 0.005743 0.005748 4 O -0.139486 0.529818 -0.088265 8.318826 0.002377 0.002382 5 H 0.327752 -0.014537 0.005743 0.002377 0.655290 -0.033142 6 H 0.327677 -0.014523 0.005748 0.002382 -0.033142 0.655367 7 H 0.288170 -0.007952 0.005270 0.013677 -0.032075 -0.032073 7 1 C 0.288170 2 C -0.007952 3 O 0.005270 4 O 0.013677 5 H -0.032075 6 H -0.032073 7 H 0.681314 Mulliken charges: 1 1 C -0.502312 2 C 0.521285 3 O -0.640471 4 O -0.639328 5 H 0.088593 6 H 0.088563 7 H 0.083668 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241487 2 C 0.521285 3 O -0.640471 4 O -0.639328 Electronic spatial extent (au): = 256.4476 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1844 Y= -0.1015 Z= -0.0002 Tot= 3.1860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5921 YY= -33.4646 ZZ= -24.2088 XY= 0.0503 XZ= -0.0004 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1703 YY= -4.0428 ZZ= 5.2130 XY= 0.0503 XZ= -0.0004 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6548 YYY= -0.6544 ZZZ= 0.0007 XYY= -4.2051 XXY= 0.8879 XXZ= 0.0004 XZZ= 2.1044 YZZ= 0.3004 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -187.2561 YYYY= -133.2616 ZZZZ= -28.5231 XXXY= -0.6912 XXXZ= -0.0006 YYYX= -0.0976 YYYZ= 0.0001 ZZZX= -0.0004 ZZZY= 0.0002 XXYY= -53.6668 XXZZ= -33.5063 YYZZ= -25.0551 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= -0.6549 N-N= 1.112171449656D+02 E-N=-7.672475663342D+02 KE= 2.266349476242D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.847050 29.028721 2 O -18.844333 29.029119 3 O -10.040161 15.889071 4 O -9.981095 15.882230 5 O -0.777086 2.498920 6 O -0.692897 2.803370 7 O -0.506080 1.381142 8 O -0.270694 1.915115 9 O -0.223123 0.979634 10 O -0.215108 1.117874 11 O -0.186582 2.003012 12 O -0.151169 2.236352 13 O -0.129387 1.615180 14 O -0.007785 2.301892 15 O 0.002986 2.212541 16 O 0.009591 2.423301 17 V 0.284304 1.765008 18 V 0.293705 0.998573 19 V 0.346508 0.929359 20 V 0.371638 1.381503 21 V 0.436470 1.875363 22 V 0.545539 2.010304 23 V 0.616858 1.758311 24 V 0.747420 1.799395 25 V 0.777887 2.711508 26 V 0.815195 1.799132 27 V 0.846563 1.932079 28 V 0.863556 2.898027 29 V 0.918066 3.271408 30 V 1.002281 2.559906 31 V 1.051226 2.624555 32 V 1.056601 2.638106 33 V 1.111919 2.550284 34 V 1.137178 2.659012 35 V 1.162827 2.836568 36 V 1.215808 3.556872 37 V 1.306280 3.319885 38 V 1.309259 3.500397 39 V 1.322565 2.700932 40 V 1.388862 2.465589 41 V 1.642752 2.530247 42 V 1.706452 2.662974 43 V 1.770910 2.665702 44 V 1.836723 3.192804 45 V 1.976792 3.232673 46 V 2.036175 2.950338 47 V 2.041965 2.848659 48 V 2.092165 2.826692 49 V 2.120940 3.171052 50 V 2.147773 3.178240 51 V 2.189394 3.215246 52 V 2.240920 3.225393 53 V 2.337781 3.511041 54 V 2.435884 3.565240 55 V 2.443184 3.679820 56 V 2.653151 4.038727 57 V 2.686430 3.663620 58 V 2.972477 3.941397 59 V 3.044132 4.810387 60 V 3.143702 4.636564 61 V 3.165356 5.006161 62 V 3.349197 4.941365 63 V 4.074970 10.292777 64 V 4.326856 10.202547 65 V 4.380409 10.956701 66 V 4.654046 10.367644 Total kinetic energy from orbitals= 2.266349476242D+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: C2H3O2(-1)-Acetate Storage needed: 13416 in NPA, 17686 in NBO ( 104857285 available) GSVD: LWork= 2442 too small for GESVD, short by 1125 words or 1125 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -9.85865 2 C 1 S Val( 2S) 1.16050 -0.07895 3 C 1 S Ryd( 3S) 0.00061 1.43782 4 C 1 S Ryd( 4S) 0.00001 4.39969 5 C 1 px Val( 2p) 1.19702 0.09712 6 C 1 px Ryd( 3p) 0.00183 0.74483 7 C 1 py Val( 2p) 1.20766 0.12203 8 C 1 py Ryd( 3p) 0.00246 0.87668 9 C 1 pz Val( 2p) 1.20705 0.11283 10 C 1 pz Ryd( 3p) 0.00025 0.81463 11 C 1 dxy Ryd( 3d) 0.00087 2.31648 12 C 1 dxz Ryd( 3d) 0.00067 2.11018 13 C 1 dyz Ryd( 3d) 0.00065 2.23408 14 C 1 dx2y2 Ryd( 3d) 0.00070 2.40103 15 C 1 dz2 Ryd( 3d) 0.00051 2.30343 16 C 2 S Cor( 1S) 1.99964 -9.92730 17 C 2 S Val( 2S) 0.75948 0.11371 18 C 2 S Ryd( 3S) 0.00407 2.07641 19 C 2 S Ryd( 4S) 0.00018 3.04927 20 C 2 px Val( 2p) 0.86159 0.22702 21 C 2 px Ryd( 3p) 0.01309 0.93358 22 C 2 py Val( 2p) 0.72605 0.31052 23 C 2 py Ryd( 3p) 0.02904 0.94135 24 C 2 pz Val( 2p) 0.81654 0.14571 25 C 2 pz Ryd( 3p) 0.00377 0.81221 26 C 2 dxy Ryd( 3d) 0.00251 2.80968 27 C 2 dxz Ryd( 3d) 0.00041 2.25299 28 C 2 dyz Ryd( 3d) 0.00257 2.65823 29 C 2 dx2y2 Ryd( 3d) 0.00286 3.04659 30 C 2 dz2 Ryd( 3d) 0.00022 2.66003 31 O 3 S Cor( 1S) 1.99981 -18.59903 32 O 3 S Val( 2S) 1.72319 -0.61352 33 O 3 S Ryd( 3S) 0.00105 2.09654 34 O 3 S Ryd( 4S) 0.00006 3.56008 35 O 3 px Val( 2p) 1.83702 0.01324 36 O 3 px Ryd( 3p) 0.00106 1.42127 37 O 3 py Val( 2p) 1.62746 -0.01834 38 O 3 py Ryd( 3p) 0.00054 1.54761 39 O 3 pz Val( 2p) 1.59578 0.02359 40 O 3 pz Ryd( 3p) 0.00100 1.27359 41 O 3 dxy Ryd( 3d) 0.00356 2.41697 42 O 3 dxz Ryd( 3d) 0.00074 2.08782 43 O 3 dyz Ryd( 3d) 0.00295 2.13530 44 O 3 dx2y2 Ryd( 3d) 0.00368 2.45728 45 O 3 dz2 Ryd( 3d) 0.00105 2.27913 46 O 4 S Cor( 1S) 1.99981 -18.60089 47 O 4 S Val( 2S) 1.72249 -0.61512 48 O 4 S Ryd( 3S) 0.00084 2.07746 49 O 4 S Ryd( 4S) 0.00007 3.62499 50 O 4 px Val( 2p) 1.81919 0.00808 51 O 4 px Ryd( 3p) 0.00089 1.44381 52 O 4 py Val( 2p) 1.65113 -0.01712 53 O 4 py Ryd( 3p) 0.00061 1.54571 54 O 4 pz Val( 2p) 1.57971 0.02240 55 O 4 pz Ryd( 3p) 0.00106 1.26309 56 O 4 dxy Ryd( 3d) 0.00374 2.48346 57 O 4 dxz Ryd( 3d) 0.00107 2.09152 58 O 4 dyz Ryd( 3d) 0.00268 2.12867 59 O 4 dx2y2 Ryd( 3d) 0.00354 2.39293 60 O 4 dz2 Ryd( 3d) 0.00104 2.26834 61 H 5 S Val( 1S) 0.80019 0.24251 62 H 5 S Ryd( 2S) 0.00196 0.82037 63 H 6 S Val( 1S) 0.80021 0.24250 64 H 6 S Ryd( 2S) 0.00197 0.82037 65 H 7 S Val( 1S) 0.80351 0.25310 66 H 7 S Ryd( 2S) 0.00315 0.81814 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.78018 1.99940 4.77223 0.00854 6.78018 C 2 0.77797 1.99964 3.16367 0.05872 5.22203 O 3 -0.79895 1.99981 6.78345 0.01569 8.79895 O 4 -0.78786 1.99981 6.77252 0.01554 8.78786 H 5 0.19785 0.00000 0.80019 0.00196 0.80215 H 6 0.19783 0.00000 0.80021 0.00197 0.80217 H 7 0.19334 0.00000 0.80351 0.00315 0.80666 ======================================================================= * Total * -1.00000 7.99865 23.89577 0.10558 32.00000 Natural Population -------------------------------------------------------- Core 7.99865 ( 99.9832% of 8) Valence 23.89577 ( 99.5657% of 24) Natural Minimal Basis 31.89442 ( 99.6701% of 32) Natural Rydberg Basis 0.10558 ( 0.3299% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.16)2p( 3.61) C 2 [core]2S( 0.76)2p( 2.40)3p( 0.05)3d( 0.01) O 3 [core]2S( 1.72)2p( 5.06)3d( 0.01) O 4 [core]2S( 1.72)2p( 5.05)3d( 0.01) H 5 1S( 0.80) H 6 1S( 0.80) H 7 1S( 0.80) 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 30.73469 1.26531 4 9 0 3 4 3 0.24 2(2) 1.90 28.68286 3.31714 4 10 0 2 6 5 0.06 3(3) 1.90 29.76232 2.23768 4 10 0 2 6 3 0.49 4(4) 1.90 30.73469 1.26531 4 9 0 3 4 3 0.24 5(5) 1.90 28.68286 3.31714 4 10 0 2 6 5 0.06 6(6) 1.90 29.76232 2.23768 4 10 0 2 6 3 0.49 7(7) 1.90 30.73469 1.26531 4 9 0 3 4 3 0.24 8(8) 1.90 28.68286 3.31714 4 10 0 2 6 5 0.06 9(9) 1.90 29.76232 2.23768 4 10 0 2 6 3 0.49 10(1) 1.80 31.27248 0.72752 4 7 0 5 1 2 0.48 11(2) 1.80 31.26364 0.73636 4 7 0 5 1 2 0.49 12(3) 1.80 31.27248 0.72752 4 7 0 5 1 2 0.48 13(1) 1.70 31.27248 0.72752 4 7 0 5 1 2 0.48 14(2) 1.70 31.26364 0.73636 4 7 0 5 1 2 0.49 15(3) 1.70 31.27248 0.72752 4 7 0 5 1 2 0.48 16(1) 1.60 31.27248 0.72752 4 7 0 5 1 2 0.48 17(2) 1.60 31.26364 0.73636 4 7 0 5 1 2 0.49 18(3) 1.60 31.27248 0.72752 4 7 0 5 1 2 0.48 19(1) 1.50 30.86628 1.13372 4 6 0 6 0 2 0.49 20(2) 1.50 30.86628 1.13372 4 6 0 6 0 2 0.49 21(1) 1.80 31.27248 0.72752 4 7 0 5 1 2 0.48 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99865 ( 99.983% of 8) Valence Lewis 23.27383 ( 96.974% of 24) ================== ============================ Total Lewis 31.27248 ( 97.727% of 32) ----------------------------------------------------- Valence non-Lewis 0.65497 ( 2.047% of 32) Rydberg non-Lewis 0.07255 ( 0.227% of 32) ================== ============================ Total non-Lewis 0.72752 ( 2.273% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99554) BD ( 1) C 1 - C 2 ( 56.95%) 0.7547* C 1 s( 28.26%)p 2.54( 71.71%)d 0.00( 0.03%) 0.0002 0.5316 0.0042 0.0010 0.8466 -0.0134 0.0118 0.0029 -0.0001 0.0000 0.0018 -0.0000 -0.0000 0.0171 -0.0070 ( 43.05%) 0.6561* C 2 s( 32.25%)p 2.10( 67.68%)d 0.00( 0.07%) 0.0001 0.5669 0.0334 0.0056 -0.8217 -0.0088 -0.0391 -0.0034 -0.0000 0.0000 0.0024 -0.0000 -0.0000 0.0265 -0.0062 2. (1.98787) BD ( 1) C 1 - H 5 ( 59.97%) 0.7744* C 1 s( 23.52%)p 3.25( 76.41%)d 0.00( 0.07%) -0.0001 0.4850 -0.0031 -0.0003 -0.3100 -0.0040 0.4102 0.0023 0.7069 0.0050 -0.0094 -0.0141 0.0161 -0.0022 0.0108 ( 40.03%) 0.6327* H 5 s(100.00%) 1.0000 0.0011 3. (1.98788) BD ( 1) C 1 - H 6 ( 59.97%) 0.7744* C 1 s( 23.52%)p 3.25( 76.41%)d 0.00( 0.07%) -0.0001 0.4850 -0.0031 -0.0003 -0.3102 -0.0040 0.4105 0.0023 -0.7066 -0.0050 -0.0094 0.0141 -0.0161 -0.0022 0.0108 ( 40.03%) 0.6327* H 6 s(100.00%) 1.0000 0.0011 4. (1.99411) BD ( 1) C 1 - H 7 ( 60.03%) 0.7748* C 1 s( 24.69%)p 3.05( 75.25%)d 0.00( 0.07%) -0.0001 0.4968 -0.0036 -0.0002 -0.3005 -0.0012 -0.8137 -0.0055 -0.0001 0.0000 0.0171 0.0000 0.0000 -0.0152 -0.0112 ( 39.97%) 0.6322* H 7 s(100.00%) 1.0000 0.0030 5. (1.99767) BD ( 1) C 2 - O 3 ( 34.01%) 0.5832* C 2 s( 33.80%)p 1.96( 66.08%)d 0.00( 0.12%) -0.0000 0.5811 -0.0171 -0.0042 0.3645 0.0434 0.7232 0.0549 -0.0002 0.0000 0.0239 -0.0000 -0.0000 -0.0224 -0.0097 ( 65.99%) 0.8124* O 3 s( 39.52%)p 1.52( 60.17%)d 0.01( 0.31%) 0.0000 0.6285 -0.0129 -0.0038 -0.2907 -0.0044 -0.7190 -0.0126 -0.0008 -0.0000 0.0349 0.0000 0.0000 -0.0353 -0.0254 6. (1.99800) BD ( 1) C 2 - O 4 ( 33.98%) 0.5829* C 2 s( 33.87%)p 1.95( 66.01%)d 0.00( 0.12%) -0.0000 0.5817 -0.0178 -0.0047 0.4322 0.0479 -0.6843 -0.0520 0.0000 0.0000 -0.0281 0.0000 -0.0000 -0.0172 -0.0093 ( 66.02%) 0.8125* O 4 s( 39.63%)p 1.52( 60.06%)d 0.01( 0.31%) 0.0000 0.6294 -0.0120 0.0032 -0.3589 -0.0060 0.6867 0.0121 -0.0002 -0.0000 -0.0412 0.0000 -0.0000 -0.0281 -0.0251 7. (1.98965) BD ( 2) C 2 - O 4 ( 25.74%) 0.5074* C 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0001 -0.0000 -0.0000 0.0001 0.0000 0.0001 -0.0000 0.9973 -0.0561 0.0000 0.0185 -0.0425 -0.0000 0.0000 ( 74.26%) 0.8617* O 4 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.9988 0.0054 -0.0000 -0.0249 0.0414 -0.0000 -0.0000 8. (1.99940) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 9. (1.99964) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 10. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 11. (1.99981) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.97743) LP ( 1) O 3 s( 60.43%)p 0.65( 39.54%)d 0.00( 0.03%) -0.0004 0.7773 0.0056 0.0023 0.2231 0.0015 0.5879 -0.0019 0.0000 0.0000 -0.0093 -0.0000 -0.0000 0.0104 0.0091 13. (1.88238) LP ( 2) O 3 s( 0.01%)p99.99( 99.82%)d15.67( 0.17%) 0.0001 0.0105 -0.0005 -0.0004 0.9294 -0.0058 -0.3665 0.0004 0.0001 -0.0000 -0.0286 -0.0000 -0.0000 -0.0300 0.0017 14. (1.59945) LP ( 3) O 3 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) -0.0000 0.0005 0.0000 -0.0000 -0.0003 0.0000 -0.0006 -0.0000 0.9989 -0.0005 0.0000 -0.0212 -0.0429 -0.0000 -0.0000 15. (1.97673) LP ( 1) O 4 s( 60.32%)p 0.66( 39.65%)d 0.00( 0.03%) -0.0005 0.7767 0.0054 -0.0020 0.2803 0.0013 -0.5638 0.0022 0.0000 0.0000 0.0112 -0.0000 0.0000 0.0084 0.0091 16. (1.88713) LP ( 2) O 4 s( 0.01%)p99.99( 99.82%)d16.42( 0.17%) 0.0001 0.0099 0.0023 0.0011 0.8891 -0.0045 0.4557 -0.0018 0.0001 0.0000 0.0226 -0.0000 -0.0000 -0.0347 0.0016 17. (0.00246) RY*( 1) C 1 s( 1.06%)p91.84( 97.74%)d 1.12( 1.20%) 0.0000 -0.0032 0.1029 -0.0071 -0.0052 -0.2041 -0.0100 0.9673 0.0000 -0.0001 -0.0750 -0.0000 -0.0001 0.0467 0.0644 18. (0.00185) RY*( 2) C 1 s( 24.61%)p 3.04( 74.81%)d 0.02( 0.58%) 0.0000 -0.0083 0.4955 -0.0227 -0.0083 -0.8333 -0.0016 -0.2316 -0.0000 0.0002 -0.0012 -0.0002 0.0000 -0.0363 0.0672 19. (0.00034) RY*( 3) C 1 s( 0.05%)p15.84( 0.86%)d99.99( 99.08%) -0.0000 0.0009 0.0222 0.0072 0.0012 0.0390 -0.0232 -0.0811 0.0000 -0.0005 -0.9870 -0.0001 -0.0002 0.1013 0.0800 20. (0.00025) RY*( 4) C 1 s( 0.00%)p 1.00( 42.37%)d 1.36( 57.63%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0078 0.6509 -0.0004 0.7506 0.1134 0.0002 0.0000 21. (0.00019) RY*( 5) C 1 s( 0.00%)p 1.00( 43.75%)d 1.29( 56.25%) 0.0000 0.0000 0.0002 -0.0001 -0.0000 0.0004 -0.0000 0.0001 -0.0264 0.6609 -0.0003 -0.6335 0.4014 0.0005 0.0003 22. (0.00006) RY*( 6) C 1 s( 68.77%)p 0.34( 23.38%)d 0.11( 7.85%) 23. (0.00004) RY*( 7) C 1 s( 7.89%)p 0.05( 0.36%)d11.63( 91.75%) 24. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 13.97%)d 6.16( 86.03%) 25. (0.00000) RY*( 9) C 1 s( 90.72%)p 0.03( 2.42%)d 0.08( 6.86%) 26. (0.00000) RY*(10) C 1 s( 6.90%)p 0.08( 0.56%)d13.40( 92.53%) 27. (0.02769) RY*( 1) C 2 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0020 0.0018 0.0034 0.0011 -0.0352 -0.0787 0.9924 0.0000 0.0000 0.0859 -0.0000 0.0001 -0.0178 0.0016 28. (0.01557) RY*( 2) C 2 s( 16.55%)p 4.61( 76.26%)d 0.44( 7.20%) 0.0000 0.0441 0.4043 -0.0036 0.0651 -0.8703 0.0022 -0.0297 0.0000 -0.0002 0.0329 0.0001 0.0000 0.2625 -0.0443 29. (0.00410) RY*( 3) C 2 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0432 0.0120 0.0004 0.0769 -0.9960 -0.0002 -0.0000 30. (0.00241) RY*( 4) C 2 s( 25.26%)p 0.01( 0.14%)d 2.95( 74.60%) -0.0000 -0.0059 0.4830 -0.1388 -0.0124 -0.0342 -0.0004 -0.0098 -0.0000 -0.0005 -0.0817 0.0000 0.0002 -0.8572 -0.0679 31. (0.00190) RY*( 5) C 2 s( 0.08%)p12.24( 0.93%)d99.99( 99.00%) -0.0000 -0.0006 0.0155 0.0228 0.0020 0.0208 -0.0300 -0.0891 0.0000 0.0001 0.9910 -0.0001 0.0004 -0.0892 -0.0004 32. (0.00159) RY*( 6) C 2 s( 0.00%)p 1.00( 85.39%)d 0.17( 14.61%) 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0581 0.9222 -0.0002 -0.3816 -0.0209 -0.0004 0.0000 33. (0.00014) RY*( 7) C 2 s( 72.49%)p 0.02( 1.79%)d 0.35( 25.71%) 0.0000 0.0129 -0.0896 0.8466 0.0020 -0.1336 0.0007 -0.0090 0.0000 0.0001 -0.0352 0.0003 0.0000 -0.2152 0.4578 34. (0.00011) RY*( 8) C 2 s( 63.80%)p 0.34( 21.87%)d 0.22( 14.33%) 0.0000 -0.0171 0.7687 0.2164 0.0274 0.4664 0.0019 0.0203 0.0000 0.0000 0.0086 0.0000 0.0000 0.3731 0.0632 35. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 14.62%)d 5.84( 85.38%) 36. (0.00000) RY*(10) C 2 s( 21.91%)p 0.00( 0.01%)d 3.56( 78.08%) 37. (0.00138) RY*( 1) O 3 s( 40.97%)p 1.27( 52.03%)d 0.17( 7.00%) 0.0000 -0.0022 0.6361 -0.0708 0.0070 0.7199 -0.0014 -0.0453 -0.0000 -0.0008 0.2282 -0.0001 0.0001 -0.1332 -0.0124 38. (0.00102) RY*( 2) O 3 s( 0.00%)p 1.00( 97.99%)d 0.02( 2.01%) 0.0000 -0.0000 0.0003 -0.0001 0.0000 0.0007 0.0000 -0.0004 0.0020 0.9899 0.0002 0.1379 -0.0334 -0.0003 0.0000 39. (0.00084) RY*( 3) O 3 s( 34.33%)p 1.80( 61.78%)d 0.11( 3.89%) 0.0000 0.0049 0.5835 -0.0532 0.0011 -0.5356 -0.0072 0.5752 -0.0000 0.0004 0.1896 0.0001 0.0001 0.0469 0.0267 40. (0.00011) RY*( 4) O 3 s( 8.02%)p 9.15( 73.39%)d 2.32( 18.60%) 0.0000 -0.0160 0.2796 -0.0415 0.0094 -0.4280 0.0260 -0.7416 0.0000 -0.0002 0.2623 0.0001 0.0001 -0.2301 -0.2534 41. (0.00004) RY*( 5) O 3 s( 6.27%)p 0.68( 4.25%)d14.27( 89.48%) 42. (0.00002) RY*( 6) O 3 s( 14.99%)p 0.16( 2.46%)d 5.51( 82.55%) 43. (0.00001) RY*( 7) O 3 s( 0.00%)p 1.00( 1.95%)d50.32( 98.05%) 44. (0.00001) RY*( 8) O 3 s( 94.41%)p 0.00( 0.20%)d 0.06( 5.39%) 45. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 46. (0.00001) RY*(10) O 3 s( 1.05%)p 6.07( 6.36%)d88.41( 92.59%) 47. (0.00115) RY*( 1) O 4 s( 0.01%)p 1.00( 98.15%)d 0.02( 1.84%) 0.0000 -0.0001 0.0075 0.0013 0.0001 0.0118 -0.0000 0.0030 0.0037 -0.9906 -0.0039 -0.1306 -0.0369 -0.0014 -0.0004 48. (0.00112) RY*( 2) O 4 s( 23.02%)p 3.01( 69.24%)d 0.34( 7.74%) 0.0000 -0.0041 0.4719 0.0868 0.0071 0.7990 -0.0023 0.2319 -0.0001 0.0148 -0.2573 0.0020 0.0005 -0.1019 -0.0272 49. (0.00082) RY*( 3) O 4 s( 47.65%)p 0.98( 46.86%)d 0.12( 5.49%) 0.0000 0.0043 0.6888 0.0440 0.0005 -0.2961 0.0061 -0.6171 -0.0000 0.0006 -0.2248 0.0001 -0.0001 0.0655 0.0119 50. (0.00011) RY*( 4) O 4 s( 9.19%)p 6.54( 60.06%)d 3.35( 30.76%) 0.0000 -0.0187 0.2071 0.2205 0.0148 -0.4937 -0.0325 0.5963 0.0000 -0.0002 -0.4038 0.0001 -0.0002 -0.2750 -0.2624 51. (0.00005) RY*( 5) O 4 s( 26.16%)p 0.35( 9.26%)d 2.47( 64.59%) 52. (0.00003) RY*( 6) O 4 s( 49.30%)p 0.12( 6.12%)d 0.90( 44.59%) 53. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 1.77%)d55.47( 98.23%) 54. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 55. (0.00001) RY*( 9) O 4 s( 31.75%)p 0.07( 2.29%)d 2.08( 65.97%) 56. (0.00000) RY*(10) O 4 s( 12.98%)p 0.51( 6.66%)d 6.19( 80.36%) 57. (0.00196) RY*( 1) H 5 s(100.00%) -0.0011 1.0000 58. (0.00197) RY*( 1) H 6 s(100.00%) -0.0011 1.0000 59. (0.00316) RY*( 1) H 7 s(100.00%) -0.0030 1.0000 60. (0.11050) BD*( 1) C 1 - C 2 ( 43.05%) 0.6561* C 1 s( 28.26%)p 2.54( 71.71%)d 0.00( 0.03%) -0.0002 -0.5316 -0.0042 -0.0010 -0.8466 0.0134 -0.0118 -0.0029 0.0001 -0.0000 -0.0018 0.0000 0.0000 -0.0171 0.0070 ( 56.95%) -0.7547* C 2 s( 32.25%)p 2.10( 67.68%)d 0.00( 0.07%) -0.0001 -0.5669 -0.0334 -0.0056 0.8217 0.0088 0.0391 0.0034 0.0000 -0.0000 -0.0024 0.0000 0.0000 -0.0265 0.0062 61. (0.00735) BD*( 1) C 1 - H 5 ( 40.03%) 0.6327* C 1 s( 23.52%)p 3.25( 76.41%)d 0.00( 0.07%) 0.0001 -0.4850 0.0031 0.0003 0.3100 0.0040 -0.4102 -0.0023 -0.7069 -0.0050 0.0094 0.0141 -0.0161 0.0022 -0.0108 ( 59.97%) -0.7744* H 5 s(100.00%) -1.0000 -0.0011 62. (0.00735) BD*( 1) C 1 - H 6 ( 40.03%) 0.6327* C 1 s( 23.52%)p 3.25( 76.41%)d 0.00( 0.07%) 0.0001 -0.4850 0.0031 0.0003 0.3102 0.0040 -0.4105 -0.0023 0.7066 0.0050 0.0094 -0.0141 0.0161 0.0022 -0.0108 ( 59.97%) -0.7744* H 6 s(100.00%) -1.0000 -0.0011 63. (0.01083) BD*( 1) C 1 - H 7 ( 39.97%) 0.6322* C 1 s( 24.69%)p 3.05( 75.25%)d 0.00( 0.07%) 0.0001 -0.4968 0.0036 0.0002 0.3005 0.0012 0.8137 0.0055 0.0001 -0.0000 -0.0171 -0.0000 -0.0000 0.0152 0.0112 ( 60.03%) -0.7748* H 7 s(100.00%) -1.0000 -0.0030 64. (0.05326) BD*( 1) C 2 - O 3 ( 65.99%) 0.8124* C 2 s( 33.80%)p 1.96( 66.08%)d 0.00( 0.12%) -0.0000 0.5811 -0.0171 -0.0042 0.3645 0.0434 0.7232 0.0549 -0.0002 0.0000 0.0239 -0.0000 -0.0000 -0.0224 -0.0097 ( 34.01%) -0.5832* O 3 s( 39.52%)p 1.52( 60.17%)d 0.01( 0.31%) 0.0000 0.6285 -0.0129 -0.0038 -0.2907 -0.0044 -0.7190 -0.0126 -0.0008 -0.0000 0.0349 0.0000 0.0000 -0.0353 -0.0254 65. (0.05436) BD*( 1) C 2 - O 4 ( 66.02%) 0.8125* C 2 s( 33.87%)p 1.95( 66.01%)d 0.00( 0.12%) -0.0000 0.5817 -0.0178 -0.0047 0.4322 0.0479 -0.6843 -0.0520 0.0000 0.0000 -0.0281 0.0000 -0.0000 -0.0172 -0.0093 ( 33.98%) -0.5829* O 4 s( 39.63%)p 1.52( 60.06%)d 0.01( 0.31%) 0.0000 0.6294 -0.0120 0.0032 -0.3589 -0.0060 0.6867 0.0121 -0.0002 -0.0000 -0.0412 0.0000 -0.0000 -0.0281 -0.0251 66. (0.41132) BD*( 2) C 2 - O 4 ( 74.26%) 0.8617* C 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0001 -0.0000 -0.0000 0.0001 0.0000 0.0001 -0.0000 0.9973 -0.0561 0.0000 0.0185 -0.0425 -0.0000 0.0000 ( 25.74%) -0.5074* O 4 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.9988 0.0054 -0.0000 -0.0249 0.0414 -0.0000 -0.0000 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 2.0 90.0 1.0 1.0 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 67.7 90.0 62.3 5.4 -- -- -- 6. BD ( 1) C 2 - O 4 90.0 297.9 90.0 303.1 5.2 -- -- -- 7. BD ( 2) C 2 - O 4 90.0 297.9 0.0 0.0 90.0 0.0 0.0 90.0 12. LP ( 1) O 3 -- -- 90.0 69.0 -- -- -- -- 13. LP ( 2) O 3 -- -- 90.0 338.4 -- -- -- -- 14. LP ( 3) O 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) O 4 -- -- 90.0 296.6 -- -- -- -- 16. LP ( 2) O 4 -- -- 90.0 27.2 -- -- -- -- 60. BD*( 1) C 1 - C 2 90.0 2.0 90.0 1.0 1.0 -- -- -- 66. BD*( 2) C 2 - O 4 90.0 297.9 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 37. RY*( 1) O 3 0.65 2.34 0.035 1. BD ( 1) C 1 - C 2 / 48. RY*( 2) O 4 0.69 2.19 0.035 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - C 2 0.53 0.92 0.020 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 1 - H 5 0.60 0.98 0.022 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 1 - H 6 0.60 0.98 0.022 1. BD ( 1) C 1 - C 2 / 63. BD*( 1) C 1 - H 7 0.57 0.99 0.021 2. BD ( 1) C 1 - H 5 / 32. RY*( 6) C 2 0.61 1.32 0.025 2. BD ( 1) C 1 - H 5 / 65. BD*( 1) C 2 - O 4 1.15 1.11 0.032 2. BD ( 1) C 1 - H 5 / 66. BD*( 2) C 2 - O 4 2.63 0.57 0.038 3. BD ( 1) C 1 - H 6 / 32. RY*( 6) C 2 0.61 1.32 0.025 3. BD ( 1) C 1 - H 6 / 65. BD*( 1) C 2 - O 4 1.15 1.11 0.032 3. BD ( 1) C 1 - H 6 / 66. BD*( 2) C 2 - O 4 2.62 0.57 0.038 4. BD ( 1) C 1 - H 7 / 27. RY*( 1) C 2 0.59 1.26 0.025 4. BD ( 1) C 1 - H 7 / 64. BD*( 1) C 2 - O 3 2.58 1.11 0.048 5. BD ( 1) C 2 - O 3 / 27. RY*( 1) C 2 1.01 1.69 0.037 5. BD ( 1) C 2 - O 3 / 63. BD*( 1) C 1 - H 7 0.71 1.37 0.028 5. BD ( 1) C 2 - O 3 / 65. BD*( 1) C 2 - O 4 0.54 1.54 0.026 6. BD ( 1) C 2 - O 4 / 27. RY*( 1) C 2 1.02 1.69 0.037 6. BD ( 1) C 2 - O 4 / 64. BD*( 1) C 2 - O 3 0.55 1.55 0.026 7. BD ( 2) C 2 - O 4 / 38. RY*( 2) O 3 0.83 1.38 0.030 7. BD ( 2) C 2 - O 4 / 61. BD*( 1) C 1 - H 5 1.28 0.71 0.027 7. BD ( 2) C 2 - O 4 / 62. BD*( 1) C 1 - H 6 1.28 0.71 0.027 7. BD ( 2) C 2 - O 4 / 66. BD*( 2) C 2 - O 4 2.01 0.35 0.027 8. CR ( 1) C 1 / 28. RY*( 2) C 2 1.28 10.97 0.106 8. CR ( 1) C 1 / 34. RY*( 8) C 2 0.64 11.52 0.077 9. CR ( 1) C 2 / 18. RY*( 2) C 1 0.80 10.89 0.083 10. CR ( 1) O 3 / 27. RY*( 1) C 2 4.31 19.55 0.261 10. CR ( 1) O 3 / 28. RY*( 2) C 2 1.47 19.71 0.152 10. CR ( 1) O 3 / 65. BD*( 1) C 2 - O 4 0.84 19.41 0.116 11. CR ( 1) O 4 / 27. RY*( 1) C 2 4.23 19.55 0.258 11. CR ( 1) O 4 / 28. RY*( 2) C 2 1.61 19.71 0.160 11. CR ( 1) O 4 / 64. BD*( 1) C 2 - O 3 0.85 19.41 0.116 12. LP ( 1) O 3 / 27. RY*( 1) C 2 10.25 1.38 0.106 12. LP ( 1) O 3 / 28. RY*( 2) C 2 3.95 1.54 0.070 12. LP ( 1) O 3 / 30. RY*( 4) C 2 0.66 3.56 0.043 12. LP ( 1) O 3 / 60. BD*( 1) C 1 - C 2 1.54 0.99 0.036 12. LP ( 1) O 3 / 65. BD*( 1) C 2 - O 4 2.79 1.23 0.053 13. LP ( 2) O 3 / 28. RY*( 2) C 2 0.77 1.09 0.027 13. LP ( 2) O 3 / 30. RY*( 4) C 2 0.57 3.11 0.039 13. LP ( 2) O 3 / 31. RY*( 5) C 2 0.53 2.75 0.035 13. LP ( 2) O 3 / 60. BD*( 1) C 1 - C 2 21.15 0.54 0.096 13. LP ( 2) O 3 / 63. BD*( 1) C 1 - H 7 1.29 0.62 0.026 13. LP ( 2) O 3 / 65. BD*( 1) C 2 - O 4 20.16 0.79 0.114 14. LP ( 3) O 3 / 29. RY*( 3) C 2 2.05 2.63 0.073 14. LP ( 3) O 3 / 35. RY*( 9) C 2 0.75 2.04 0.039 14. LP ( 3) O 3 / 45. RY*( 9) O 3 0.51 2.12 0.033 14. LP ( 3) O 3 / 66. BD*( 2) C 2 - O 4 119.56 0.24 0.151 15. LP ( 1) O 4 / 27. RY*( 1) C 2 10.36 1.38 0.107 15. LP ( 1) O 4 / 28. RY*( 2) C 2 4.26 1.54 0.072 15. LP ( 1) O 4 / 30. RY*( 4) C 2 0.62 3.56 0.042 15. LP ( 1) O 4 / 60. BD*( 1) C 1 - C 2 1.63 0.99 0.037 15. LP ( 1) O 4 / 64. BD*( 1) C 2 - O 3 2.82 1.23 0.053 16. LP ( 2) O 4 / 28. RY*( 2) C 2 0.70 1.10 0.025 16. LP ( 2) O 4 / 30. RY*( 4) C 2 0.55 3.12 0.038 16. LP ( 2) O 4 / 31. RY*( 5) C 2 0.51 2.76 0.034 16. LP ( 2) O 4 / 60. BD*( 1) C 1 - C 2 21.54 0.54 0.097 16. LP ( 2) O 4 / 64. BD*( 1) C 2 - O 3 20.33 0.79 0.115 60. BD*( 1) C 1 - C 2 / 18. RY*( 2) C 1 4.26 0.40 0.155 60. BD*( 1) C 1 - C 2 / 23. RY*( 7) C 1 0.51 1.98 0.121 66. BD*( 2) C 2 - O 4 / 29. RY*( 3) C 2 1.75 2.40 0.127 66. BD*( 2) C 2 - O 4 / 35. RY*( 9) C 2 0.64 1.80 0.067 66. BD*( 2) C 2 - O 4 / 38. RY*( 2) O 3 0.66 1.03 0.051 66. BD*( 2) C 2 - O 4 / 47. RY*( 1) O 4 1.12 1.02 0.067 66. BD*( 2) C 2 - O 4 / 54. RY*( 8) O 4 0.52 1.88 0.062 66. BD*( 2) C 2 - O 4 / 61. BD*( 1) C 1 - H 5 1.43 0.36 0.044 66. BD*( 2) C 2 - O 4 / 62. BD*( 1) C 1 - H 6 1.43 0.36 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H3O2) 1. BD ( 1) C 1 - C 2 1.99554 -0.36125 48(v),37(v),62(g),61(g) 63(g),60(g) 2. BD ( 1) C 1 - H 5 1.98787 -0.30680 66(v),65(v),32(v) 3. BD ( 1) C 1 - H 6 1.98788 -0.30680 66(v),65(v),32(v) 4. BD ( 1) C 1 - H 7 1.99411 -0.30660 64(v),27(v) 5. BD ( 1) C 2 - O 3 1.99767 -0.73734 27(g),63(v),65(g) 6. BD ( 1) C 2 - O 4 1.99800 -0.74097 27(g),64(g) 7. BD ( 2) C 2 - O 4 1.98965 -0.09213 66(g),61(v),62(v),38(v) 8. CR ( 1) C 1 1.99940 -9.85858 28(v),34(v) 9. CR ( 1) C 2 1.99964 -9.92730 18(v) 10. CR ( 1) O 3 1.99980 -18.60037 27(v),28(v),65(v) 11. CR ( 1) O 4 1.99981 -18.60226 27(v),28(v),64(v) 12. LP ( 1) O 3 1.97743 -0.42612 27(v),28(v),65(v),60(v) 30(v) 13. LP ( 2) O 3 1.88238 0.01785 60(v),65(v),63(r),28(v) 30(v),31(v) 14. LP ( 3) O 3 1.59945 0.02233 66(v),29(v),35(v),45(g) 15. LP ( 1) O 4 1.97673 -0.42754 27(v),28(v),64(v),60(v) 30(v) 16. LP ( 2) O 4 1.88713 0.01596 60(v),64(v),28(v),30(v) 31(v) 17. RY*( 1) C 1 0.00246 0.87400 18. RY*( 2) C 1 0.00185 0.95845 19. RY*( 3) C 1 0.00034 2.33895 20. RY*( 4) C 1 0.00025 1.52545 21. RY*( 5) C 1 0.00019 1.60132 22. RY*( 6) C 1 0.00006 1.54286 23. RY*( 7) C 1 0.00004 2.53992 24. RY*( 8) C 1 0.00000 2.02660 25. RY*( 9) C 1 0.00000 3.95655 26. RY*( 10) C 1 0.00000 2.26300 27. RY*( 1) C 2 0.02769 0.95165 28. RY*( 2) C 2 0.01557 1.11200 29. RY*( 3) C 2 0.00410 2.65413 30. RY*( 4) C 2 0.00241 3.13238 31. RY*( 5) C 2 0.00190 2.77150 32. RY*( 6) C 2 0.00159 1.01181 33. RY*( 7) C 2 0.00014 3.26060 34. RY*( 8) C 2 0.00011 1.65665 35. RY*( 9) C 2 0.00000 2.05770 36. RY*( 10) C 2 0.00000 2.58916 37. RY*( 1) O 3 0.00138 1.97632 38. RY*( 2) O 3 0.00102 1.29245 39. RY*( 3) O 3 0.00084 1.73296 40. RY*( 4) O 3 0.00011 1.64610 41. RY*( 5) O 3 0.00004 2.31155 42. RY*( 6) O 3 0.00002 2.22855 43. RY*( 7) O 3 0.00001 2.06421 44. RY*( 8) O 3 0.00001 3.60065 45. RY*( 9) O 3 0.00000 2.14131 46. RY*( 10) O 3 0.00001 2.28022 47. RY*( 1) O 4 0.00115 1.28196 48. RY*( 2) O 4 0.00112 1.82749 49. RY*( 3) O 4 0.00082 1.94101 50. RY*( 4) O 4 0.00011 2.04157 51. RY*( 5) O 4 0.00005 2.18645 52. RY*( 6) O 4 0.00003 2.20511 53. RY*( 7) O 4 0.00000 2.06787 54. RY*( 8) O 4 0.00000 2.13449 55. RY*( 9) O 4 0.00001 2.83141 56. RY*( 10) O 4 0.00000 2.80108 57. RY*( 1) H 5 0.00196 0.81973 58. RY*( 1) H 6 0.00197 0.81973 59. RY*( 1) H 7 0.00316 0.81640 60. BD*( 1) C 1 - C 2 0.11050 0.55929 18(g),23(g) 61. BD*( 1) C 1 - H 5 0.00735 0.61898 62. BD*( 1) C 1 - H 6 0.00735 0.61898 63. BD*( 1) C 1 - H 7 0.01083 0.63308 64. BD*( 1) C 2 - O 3 0.05326 0.80670 65. BD*( 1) C 2 - O 4 0.05436 0.80756 66. BD*( 2) C 2 - O 4 0.41132 0.25911 29(g),61(v),62(v),47(g) 38(v),35(g),54(g) ------------------------------- Total Lewis 31.27248 ( 97.7265%) Valence non-Lewis 0.65497 ( 2.0468%) Rydberg non-Lewis 0.07255 ( 0.2267%) ------------------------------- Total unit 1 32.00000 (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)\C2H3O2(1-)\KDEGLOPPER\14-Aug-2 023\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C2H3O2(-1)-Acetate\\-1,1\C\C,1,1.575623682\O,2,1.257713788,1,114.3 15622\O,2,1.256548313,1,115.8572789,3,179.9745152,0\H,1,1.100016731,2, 110.0264995,3,-58.43261467,0\H,1,1.100013814,2,110.0279468,3,58.435233 98,0\H,1,1.097676167,2,112.2621605,3,-179.9972166,0\\Version=ES64L-G16 RevC.01\State=1-A\HF=-228.4979113\RMSD=9.355e-09\Dipole=0.0047879,-0.0 002221,-1.2534593\Quadrupole=-3.0056367,3.8757548,-0.8701181,0.0015542 ,-0.0388677,-0.0008151\PG=C01 [X(C2H3O2)]\\@ The archive entry for this job was punched. THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 19:47:23 2023.