Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/351629/Gau-6652.inp" -scrdir="/scratch/webmo-13362/351629/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6653. 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. 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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 24-Mar-2019 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ----------------- Chloroacetic acid ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Cl 1 B7 2 A6 3 D5 0 Variables: B1 1.5143 B2 1.21568 B3 1.35078 B4 0.98119 B5 1.09087 B6 1.09087 B7 1.77053 A1 127.07827 A2 108.45778 A3 107.09414 A4 109.15768 A5 109.15768 A6 112.20289 D1 180. D2 180. D3 120.79482 D4 -120.79482 D5 0. 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 1.514303 3 8 0 0.969881 0.000000 2.247240 4 8 0 -1.281294 0.000000 1.941968 5 1 0 -1.257944 0.000000 2.922881 6 1 0 -0.527557 -0.885168 -0.357990 7 1 0 -0.527557 0.885168 -0.357990 8 17 0 1.639250 0.000000 -0.669062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514303 0.000000 3 O 2.447602 1.215675 0.000000 4 O 2.326576 1.350782 2.271779 0.000000 5 H 3.182084 1.888522 2.328024 0.981191 0.000000 6 H 1.090869 2.137129 3.132581 2.577101 3.475788 7 H 1.090869 2.137129 3.132581 2.577101 3.475788 8 Cl 1.770532 2.730242 2.992135 3.917532 4.614736 6 7 8 6 H 0.000000 7 H 1.770336 0.000000 8 Cl 2.361216 2.361216 0.000000 Stoichiometry C2H3ClO2 Framework group CS[SG(C2HClO2),X(H2)] Deg. of freedom 12 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 0.000000 0.846156 0.000000 2 6 0 0.859874 -0.400331 0.000000 3 8 0 0.477711 -1.554375 0.000000 4 8 0 2.157405 -0.024797 0.000000 5 1 0 2.695181 -0.845487 0.000000 6 1 0 0.230976 1.440398 0.885168 7 1 0 0.230976 1.440398 -0.885168 8 17 0 -1.729253 0.466066 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3573634 2.3536104 1.9410736 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 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 62 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.9259828609 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.846156 0.000000 2 C 2 1.9255 1.100 0.859874 -0.400331 0.000000 3 O 3 1.7500 1.100 0.477711 -1.554375 0.000000 4 O 4 1.7500 1.100 2.157405 -0.024797 0.000000 5 H 5 1.4430 1.100 2.695181 -0.845487 0.000000 6 H 6 1.4430 1.100 0.230976 1.440398 0.885168 7 H 7 1.4430 1.100 0.230976 1.440398 -0.885168 8 Cl 8 1.9735 1.100 -1.729253 0.466066 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 85 RedAO= T EigKep= 5.83D-03 NBF= 62 23 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 62 23 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=10562937. 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. Inv3: Mode=1 IEnd= 2419212. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 622 531. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-14 for 665 622. Error on total polarization charges = 0.00543 SCF Done: E(RHF) = -686.709681554 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0014 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 9 NFV= 0 NROrb= 76 NOA= 15 NOB= 15 NVA= 61 NVB= 61 Fully in-core method, ICMem= 20604266. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3109622880D-01 E2= -0.9923605086D-01 alpha-beta T2 = 0.1676379518D+00 E2= -0.5396219552D+00 beta-beta T2 = 0.3109622880D-01 E2= -0.9923605086D-01 ANorm= 0.1108977191D+01 E2 = -0.7380940569D+00 EUMP2 = -0.68744777561097D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -104.83066 -20.63447 -20.57901 -11.41756 -11.31690 Alpha occ. eigenvalues -- -10.56465 -8.03409 -8.03069 -8.03066 -1.47573 Alpha occ. eigenvalues -- -1.37531 -1.15773 -0.98871 -0.81950 -0.72033 Alpha occ. eigenvalues -- -0.70459 -0.67826 -0.60549 -0.59932 -0.56588 Alpha occ. eigenvalues -- -0.49628 -0.47647 -0.45541 -0.45176 Alpha virt. eigenvalues -- 0.16355 0.18442 0.24728 0.25469 0.30782 Alpha virt. eigenvalues -- 0.38008 0.46388 0.48014 0.57145 0.63299 Alpha virt. eigenvalues -- 0.64024 0.68030 0.73795 0.77068 0.78421 Alpha virt. eigenvalues -- 0.81665 0.81834 0.91111 0.99737 1.05083 Alpha virt. eigenvalues -- 1.07957 1.08054 1.15135 1.15267 1.17368 Alpha virt. eigenvalues -- 1.19500 1.21542 1.22452 1.25190 1.32355 Alpha virt. eigenvalues -- 1.33782 1.35609 1.45542 1.64243 1.64514 Alpha virt. eigenvalues -- 1.71135 1.74929 1.89207 1.99090 2.02478 Alpha virt. eigenvalues -- 2.07069 2.08496 2.11427 2.18319 2.26422 Alpha virt. eigenvalues -- 2.33063 2.45827 2.50691 2.63108 2.73004 Alpha virt. eigenvalues -- 2.76761 2.96373 3.04113 3.14806 3.30500 Alpha virt. eigenvalues -- 3.41639 4.20362 4.43137 4.54834 4.72755 Alpha virt. eigenvalues -- 4.83510 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.83066 -20.63447 -20.57901 -11.41756 -11.31690 1 1 C 1S -0.00001 0.00000 0.00000 0.00297 0.99586 2 2S 0.00003 0.00003 -0.00001 0.00012 0.02840 3 2PX -0.00006 0.00002 0.00003 -0.00007 -0.00057 4 2PY -0.00001 0.00001 0.00001 0.00008 -0.00048 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00017 0.00034 -0.00010 0.00422 -0.01640 7 3PX 0.00010 -0.00022 -0.00015 0.00177 0.00036 8 3PY -0.00002 -0.00011 0.00005 -0.00186 0.00151 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 -0.00006 0.00006 -0.00033 -0.00188 11 4YY -0.00001 -0.00002 -0.00004 -0.00039 -0.00165 12 4ZZ -0.00002 -0.00003 -0.00001 -0.00011 -0.00149 13 4XY -0.00001 0.00004 -0.00003 0.00018 -0.00011 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 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0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4S 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 78 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.16567 62 2S 0.03177 0.02464 63 6 H 1S 0.00000 -0.00001 0.20244 64 2S -0.00001 -0.00021 0.07412 0.07659 65 7 H 1S 0.00000 -0.00001 -0.00034 -0.00403 0.20244 66 2S -0.00001 -0.00021 -0.00403 -0.00927 0.07412 67 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00009 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00010 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00007 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00010 0.00000 72 3S 0.00000 0.00000 -0.00012 -0.00111 -0.00012 73 3PX 0.00000 -0.00001 -0.00044 -0.00381 -0.00044 74 3PY 0.00000 0.00000 -0.00020 -0.00275 -0.00020 75 3PZ 0.00000 0.00000 -0.00026 -0.00406 -0.00026 76 4S 0.00000 0.00000 -0.00025 0.00208 -0.00025 77 4PX -0.00001 -0.00015 -0.00230 -0.00297 -0.00230 78 4PY 0.00000 -0.00003 -0.00213 -0.00637 -0.00213 79 4PZ 0.00000 0.00000 -0.00324 -0.01047 -0.00324 80 5XX 0.00000 0.00000 -0.00002 -0.00053 -0.00002 81 5YY 0.00000 0.00000 0.00000 0.00011 0.00000 82 5ZZ 0.00000 0.00000 0.00000 0.00009 0.00000 83 5XY 0.00000 0.00000 0.00001 0.00002 0.00001 84 5XZ 0.00000 0.00000 0.00003 0.00011 0.00003 85 5YZ 0.00000 0.00000 0.00000 0.00002 0.00000 66 67 68 69 70 66 2S 0.07659 67 8 Cl 1S 0.00000 2.16223 68 2S 0.00009 -0.16640 2.40371 69 2PX 0.00010 0.00000 0.00000 2.07989 70 2PY 0.00007 0.00000 0.00000 0.00000 2.12975 71 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 72 3S -0.00111 0.00077 -0.16607 0.00000 0.00000 73 3PX -0.00381 0.00000 0.00000 -0.07454 0.00000 74 3PY -0.00275 0.00000 0.00000 0.00000 -0.11800 75 3PZ -0.00406 0.00000 0.00000 0.00000 0.00000 76 4S 0.00208 0.00223 -0.07277 0.00000 0.00000 77 4PX -0.00297 0.00000 0.00000 -0.00688 0.00000 78 4PY -0.00637 0.00000 0.00000 0.00000 -0.01655 79 4PZ -0.01047 0.00000 0.00000 0.00000 0.00000 80 5XX -0.00053 0.00004 -0.00094 0.00000 0.00000 81 5YY 0.00011 0.00003 -0.00065 0.00000 0.00000 82 5ZZ 0.00009 0.00003 -0.00066 0.00000 0.00000 83 5XY 0.00002 0.00000 0.00000 0.00000 0.00000 84 5XZ 0.00011 0.00000 0.00000 0.00000 0.00000 85 5YZ 0.00002 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PZ 2.13195 72 3S 0.00000 1.07978 73 3PX 0.00000 0.00000 0.69648 74 3PY 0.00000 0.00000 0.00000 1.04659 75 3PZ -0.11977 0.00000 0.00000 0.00000 1.05944 76 4S 0.00000 0.44065 0.00000 0.00000 0.00000 77 4PX 0.00000 0.00000 0.13701 0.00000 0.00000 78 4PY 0.00000 0.00000 0.00000 0.36044 0.00000 79 4PZ -0.01734 0.00000 0.00000 0.00000 0.37878 80 5XX 0.00000 0.00426 0.00000 0.00000 0.00000 81 5YY 0.00000 0.00121 0.00000 0.00000 0.00000 82 5ZZ 0.00000 0.00159 0.00000 0.00000 0.00000 83 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4S 0.32157 77 4PX 0.00000 0.07686 78 4PY 0.00000 0.00000 0.32493 79 4PZ 0.00000 0.00000 0.00000 0.35341 80 5XX -0.01259 0.00000 0.00000 0.00000 0.01066 81 5YY 0.00425 0.00000 0.00000 0.00000 -0.00084 82 5ZZ 0.00475 0.00000 0.00000 0.00000 -0.00097 83 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 5YY 0.00083 82 5ZZ 0.00026 0.00103 83 5XY 0.00000 0.00000 0.00179 84 5XZ 0.00000 0.00000 0.00000 0.00095 85 5YZ 0.00000 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 C 1S 1.99679 2 2S 0.63392 3 2PX 0.53516 4 2PY 0.71229 5 2PZ 0.76513 6 3S 0.70172 7 3PX 0.24997 8 3PY 0.32889 9 3PZ 0.46736 10 4XX 0.01676 11 4YY 0.01385 12 4ZZ 0.02564 13 4XY 0.01442 14 4XZ 0.00719 15 4YZ 0.01253 16 2 C 1S 1.99688 17 2S 0.70078 18 2PX 0.63518 19 2PY 0.75421 20 2PZ 0.39141 21 3S 0.25819 22 3PX 0.05618 23 3PY 0.05726 24 3PZ 0.21922 25 4XX 0.02931 26 4YY 0.04588 27 4ZZ -0.02630 28 4XY 0.05046 29 4XZ 0.01632 30 4YZ 0.02321 31 3 O 1S 1.99557 32 2S 0.90266 33 2PX 1.08876 34 2PY 0.91190 35 2PZ 0.83979 36 3S 0.97013 37 3PX 0.70444 38 3PY 0.48742 39 3PZ 0.64972 40 4XX 0.00290 41 4YY 0.01431 42 4ZZ -0.00062 43 4XY 0.00793 44 4XZ 0.00131 45 4YZ 0.01157 46 4 O 1S 1.99535 47 2S 0.90371 48 2PX 0.83258 49 2PY 0.98283 50 2PZ 1.08395 51 3S 0.91400 52 3PX 0.49403 53 3PY 0.65584 54 3PZ 0.77349 55 4XX 0.02699 56 4YY 0.02394 57 4ZZ 0.00218 58 4XY 0.01317 59 4XZ 0.00299 60 4YZ 0.00211 61 5 H 1S 0.42927 62 2S 0.07181 63 6 H 1S 0.51009 64 2S 0.21052 65 7 H 1S 0.51009 66 2S 0.21052 67 8 Cl 1S 1.99889 68 2S 1.99831 69 2PX 1.99162 70 2PY 1.99481 71 2PZ 1.99498 72 3S 1.34722 73 3PX 0.95773 74 3PY 1.29741 75 3PZ 1.31105 76 4S 0.58512 77 4PX 0.24389 78 4PY 0.64089 79 4PZ 0.66903 80 5XX 0.02990 81 5YY 0.00153 82 5ZZ 0.00160 83 5XY 0.00533 84 5XZ 0.00337 85 5YZ 0.00028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.393521 0.313750 -0.075836 -0.096370 0.006474 0.373072 2 C 0.313750 4.116817 0.592318 0.301419 -0.008989 -0.026221 3 O -0.075836 0.592318 8.136302 -0.074735 0.005526 0.000681 4 O -0.096370 0.301419 -0.074735 8.325369 0.244854 0.001888 5 H 0.006474 -0.008989 0.005526 0.244854 0.253862 -0.000224 6 H 0.373072 -0.026221 0.000681 0.001888 -0.000224 0.427271 7 H 0.373072 -0.026221 0.000681 0.001888 -0.000224 -0.017663 8 Cl 0.193935 -0.054697 0.002848 0.002853 -0.000193 -0.038195 7 8 1 C 0.373072 0.193935 2 C -0.026221 -0.054697 3 O 0.000681 0.002848 4 O 0.001888 0.002853 5 H -0.000224 -0.000193 6 H -0.017663 -0.038195 7 H 0.427271 -0.038195 8 Cl -0.038195 17.004593 Mulliken charges: 1 1 C -0.481618 2 C 0.791825 3 O -0.587784 4 O -0.707167 5 H 0.498914 6 H 0.279390 7 H 0.279390 8 Cl -0.072950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077162 2 C 0.791825 3 O -0.587784 4 O -0.208253 8 Cl -0.072950 Electronic spatial extent (au): = 565.8450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3332 Y= 2.3398 Z= 0.0000 Tot= 4.0725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3340 YY= -38.0955 ZZ= -34.4063 XY= -2.8269 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9446 YY= -2.8169 ZZ= 0.8723 XY= -2.8269 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.5356 YYY= 8.0308 ZZZ= 0.0000 XYY= 5.6365 XXY= -17.6210 XXZ= 0.0000 XZZ= 3.5175 YZZ= 0.3613 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -394.2311 YYYY= -186.5976 ZZZZ= -37.5494 XXXY= 14.6136 XXXZ= 0.0000 YYYX= 53.9304 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -99.3105 XXZZ= -86.5669 YYZZ= -32.8091 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.4444 N-N= 2.149259828609D+02 E-N=-2.059050772319D+03 KE= 6.857665853439D+02 Symmetry A' KE= 6.297457045336D+02 Symmetry A" KE= 5.602088081030D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.830661 136.944185 2 O -20.634474 29.144870 3 O -20.579007 29.148549 4 O -11.417557 16.013837 5 O -11.316903 16.006661 6 O -10.564654 21.873790 7 O -8.034091 20.614063 8 O -8.030686 20.641656 9 O -8.030657 20.642306 10 O -1.475735 2.468627 11 O -1.375308 2.781794 12 O -1.157731 2.304862 13 O -0.988710 2.075544 14 O -0.819496 2.021490 15 O -0.720329 2.218982 16 O -0.704586 1.753367 17 O -0.678262 1.291835 18 O -0.605487 2.181008 19 O -0.599319 1.685206 20 O -0.565882 2.054838 21 O -0.496275 2.198254 22 O -0.476465 2.396508 23 O -0.455409 2.228222 24 O -0.451755 2.192840 25 V 0.163546 1.730643 26 V 0.184418 1.741064 27 V 0.247284 1.090396 28 V 0.254693 1.117589 29 V 0.307816 0.996417 30 V 0.380075 1.866678 31 V 0.463875 1.843079 32 V 0.480139 1.736348 33 V 0.571453 2.439989 34 V 0.632986 2.696938 35 V 0.640245 2.619556 36 V 0.680302 2.693193 37 V 0.737950 2.021853 38 V 0.770681 2.218862 39 V 0.784205 2.291670 40 V 0.816648 2.017933 41 V 0.818344 2.444068 42 V 0.911106 2.989546 43 V 0.997372 2.475805 44 V 1.050834 2.838919 45 V 1.079572 2.806602 46 V 1.080536 2.746180 47 V 1.151349 2.848044 48 V 1.152673 2.648026 49 V 1.173680 2.662864 50 V 1.194996 3.356819 51 V 1.215421 2.844497 52 V 1.224521 3.088106 53 V 1.251895 2.691954 54 V 1.323547 2.954196 55 V 1.337820 3.283935 56 V 1.356087 3.153592 57 V 1.455419 3.057741 58 V 1.642432 2.642187 59 V 1.645142 2.840796 60 V 1.711347 2.743738 61 V 1.749289 2.758537 62 V 1.892067 3.262826 63 V 1.990897 2.835466 64 V 2.024781 3.213915 65 V 2.070693 2.855028 66 V 2.084959 3.233511 67 V 2.114271 3.072493 68 V 2.183194 3.493357 69 V 2.264223 3.277626 70 V 2.330626 3.510234 71 V 2.458271 3.893253 72 V 2.506915 3.579372 73 V 2.631083 3.801023 74 V 2.730036 3.713121 75 V 2.767608 3.989226 76 V 2.963731 3.909548 77 V 3.041134 4.916976 78 V 3.148063 4.622577 79 V 3.305003 5.196793 80 V 3.416394 4.805268 81 V 4.203618 10.612701 82 V 4.431373 10.381249 83 V 4.548340 11.557712 84 V 4.727548 13.759117 85 V 4.835104 10.786163 Total kinetic energy from orbitals= 6.857665853439D+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: Chloroacetic acid Storage needed: 22135 in NPA, 29238 in NBO ( 33554032 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99907 -11.19747 2 C 1 S Val( 2S) 1.13758 -0.40237 3 C 1 S Ryd( 3S) 0.00058 1.46171 4 C 1 S Ryd( 4S) 0.00005 4.59615 5 C 1 px Val( 2p) 0.90302 -0.13703 6 C 1 px Ryd( 3p) 0.00359 0.87386 7 C 1 py Val( 2p) 1.16181 -0.15104 8 C 1 py Ryd( 3p) 0.00200 0.78638 9 C 1 pz Val( 2p) 1.30494 -0.16709 10 C 1 pz Ryd( 3p) 0.00092 0.87882 11 C 1 dxy Ryd( 3d) 0.00217 2.38895 12 C 1 dxz Ryd( 3d) 0.00107 2.05443 13 C 1 dyz Ryd( 3d) 0.00157 2.40798 14 C 1 dx2y2 Ryd( 3d) 0.00205 2.39283 15 C 1 dz2 Ryd( 3d) 0.00217 2.34139 16 C 2 S Cor( 1S) 1.99944 -11.29500 17 C 2 S Val( 2S) 0.77848 -0.15269 18 C 2 S Ryd( 3S) 0.00548 1.32401 19 C 2 S Ryd( 4S) 0.00047 3.76781 20 C 2 px Val( 2p) 0.73040 0.03976 21 C 2 px Ryd( 3p) 0.00960 0.87653 22 C 2 py Val( 2p) 0.81706 0.05121 23 C 2 py Ryd( 3p) 0.01831 0.90344 24 C 2 pz Val( 2p) 0.62697 -0.02468 25 C 2 pz Ryd( 3p) 0.00268 0.75907 26 C 2 dxy Ryd( 3d) 0.00429 2.92817 27 C 2 dxz Ryd( 3d) 0.00232 2.22115 28 C 2 dyz Ryd( 3d) 0.00235 2.48237 29 C 2 dx2y2 Ryd( 3d) 0.00401 2.80388 30 C 2 dz2 Ryd( 3d) 0.00084 2.62551 31 O 3 S Cor( 1S) 1.99976 -20.30565 32 O 3 S Val( 2S) 1.70334 -1.16743 33 O 3 S Ryd( 3S) 0.00034 2.04187 34 O 3 S Ryd( 4S) 0.00010 3.77422 35 O 3 px Val( 2p) 1.85205 -0.45452 36 O 3 px Ryd( 3p) 0.00233 1.44148 37 O 3 py Val( 2p) 1.62905 -0.44870 38 O 3 py Ryd( 3p) 0.00044 1.65404 39 O 3 pz Val( 2p) 1.51238 -0.34404 40 O 3 pz Ryd( 3p) 0.00044 1.29739 41 O 3 dxy Ryd( 3d) 0.00611 2.40967 42 O 3 dxz Ryd( 3d) 0.00070 2.08669 43 O 3 dyz Ryd( 3d) 0.00666 2.13627 44 O 3 dx2y2 Ryd( 3d) 0.00621 2.50374 45 O 3 dz2 Ryd( 3d) 0.00184 2.28413 46 O 4 S Cor( 1S) 1.99976 -20.42834 47 O 4 S Val( 2S) 1.68827 -1.20246 48 O 4 S Ryd( 3S) 0.00074 1.81603 49 O 4 S Ryd( 4S) 0.00007 3.99546 50 O 4 px Val( 2p) 1.48445 -0.42553 51 O 4 px Ryd( 3p) 0.00124 1.38985 52 O 4 py Val( 2p) 1.74203 -0.49836 53 O 4 py Ryd( 3p) 0.00121 1.44770 54 O 4 pz Val( 2p) 1.86567 -0.51955 55 O 4 pz Ryd( 3p) 0.00093 1.21637 56 O 4 dxy Ryd( 3d) 0.00204 2.67717 57 O 4 dxz Ryd( 3d) 0.00102 2.21753 58 O 4 dyz Ryd( 3d) 0.00155 2.02376 59 O 4 dx2y2 Ryd( 3d) 0.00204 2.69657 60 O 4 dz2 Ryd( 3d) 0.00114 2.57458 61 H 5 S Val( 1S) 0.45822 0.29849 62 H 5 S Ryd( 2S) 0.00169 0.75465 63 H 6 S Val( 1S) 0.71313 0.18050 64 H 6 S Ryd( 2S) 0.00129 0.75700 65 H 7 S Val( 1S) 0.71313 0.18050 66 H 7 S Ryd( 2S) 0.00129 0.75700 67 Cl 8 S Cor( 1S) 2.00000 -103.41698 68 Cl 8 S Cor( 2S) 1.99983 -11.69133 69 Cl 8 S Val( 3S) 1.84156 -1.20478 70 Cl 8 S Ryd( 4S) 0.00425 0.73190 71 Cl 8 S Ryd( 5S) 0.00001 4.65479 72 Cl 8 px Cor( 2p) 1.99994 -8.02700 73 Cl 8 px Val( 3p) 1.28139 -0.30537 74 Cl 8 px Ryd( 4p) 0.00444 0.63322 75 Cl 8 py Cor( 2p) 1.99999 -8.02586 76 Cl 8 py Val( 3p) 1.94304 -0.45644 77 Cl 8 py Ryd( 4p) 0.00235 0.67475 78 Cl 8 pz Cor( 2p) 1.99999 -8.02579 79 Cl 8 pz Val( 3p) 1.98258 -0.46695 80 Cl 8 pz Ryd( 4p) 0.00292 0.65299 81 Cl 8 dxy Ryd( 3d) 0.00166 1.30442 82 Cl 8 dxz Ryd( 3d) 0.00088 1.24932 83 Cl 8 dyz Ryd( 3d) 0.00008 1.15040 84 Cl 8 dx2y2 Ryd( 3d) 0.00513 1.38086 85 Cl 8 dz2 Ryd( 3d) 0.00199 1.23190 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.52260 1.99907 4.50735 0.01617 6.52260 C 2 0.99730 1.99944 2.95291 0.05035 5.00270 O 3 -0.72175 1.99976 6.69682 0.02518 8.72175 O 4 -0.79216 1.99976 6.78042 0.01198 8.79216 H 5 0.54009 0.00000 0.45822 0.00169 0.45991 H 6 0.28557 0.00000 0.71313 0.00129 0.71443 H 7 0.28557 0.00000 0.71313 0.00129 0.71443 Cl 8 -0.07203 9.99976 7.04858 0.02370 17.07203 ======================================================================= * Total * 0.00000 17.99779 29.87056 0.13165 48.00000 Natural Population -------------------------------------------------------- Core 17.99779 ( 99.9877% of 18) Valence 29.87056 ( 99.5685% of 30) Natural Minimal Basis 47.86835 ( 99.7257% of 48) Natural Rydberg Basis 0.13165 ( 0.2743% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.14)2p( 3.37)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.78)2p( 2.17)3S( 0.01)3p( 0.03)3d( 0.01) O 3 [core]2S( 1.70)2p( 4.99)3d( 0.02) O 4 [core]2S( 1.69)2p( 5.09)3d( 0.01) H 5 1S( 0.46) H 6 1S( 0.71) H 7 1S( 0.71) Cl 8 [core]3S( 1.84)3p( 5.21)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.26050 0.73950 9 9 0 6 3 3 0.11 2(2) 1.90 47.26050 0.73950 9 9 0 6 3 3 0.11 3(1) 1.80 47.58070 0.41930 9 8 0 7 0 1 0.11 4(2) 1.80 47.58070 0.41930 9 8 0 7 0 1 0.11 5(1) 1.70 47.58070 0.41930 9 8 0 7 0 1 0.11 6(2) 1.70 47.58070 0.41930 9 8 0 7 0 1 0.11 7(1) 1.60 47.58070 0.41930 9 8 0 7 0 1 0.11 8(2) 1.60 47.58070 0.41930 9 8 0 7 0 1 0.11 9(1) 1.50 46.65455 1.34545 9 6 0 9 0 2 0.70 10(2) 1.50 46.65455 1.34545 9 6 0 9 0 2 0.70 11(1) 1.80 47.58070 0.41930 9 8 0 7 0 1 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99779 ( 99.988% of 18) Valence Lewis 29.58291 ( 98.610% of 30) ================== ============================ Total Lewis 47.58070 ( 99.126% of 48) ----------------------------------------------------- Valence non-Lewis 0.35217 ( 0.734% of 48) Rydberg non-Lewis 0.06713 ( 0.140% of 48) ================== ============================ Total non-Lewis 0.41930 ( 0.874% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98697) BD ( 1) C 1 - C 2 ( 52.09%) 0.7217* C 1 s( 27.22%)p 2.67( 72.64%)d 0.01( 0.14%) 0.0002 0.5216 -0.0124 0.0010 0.4375 0.0113 -0.7312 -0.0118 0.0000 0.0000 -0.0300 0.0000 0.0000 -0.0163 -0.0157 ( 47.91%) 0.6922* C 2 s( 37.35%)p 1.67( 62.51%)d 0.00( 0.15%) -0.0001 0.6105 0.0286 0.0035 -0.5035 0.0061 0.6094 -0.0114 0.0000 0.0000 -0.0319 0.0000 0.0000 -0.0162 -0.0130 2. (1.97996) BD ( 1) C 1 - H 6 ( 64.41%) 0.8026* C 1 s( 26.45%)p 2.78( 73.43%)d 0.00( 0.12%) -0.0002 0.5143 0.0029 0.0016 0.1554 -0.0078 0.4591 0.0089 0.7066 -0.0091 0.0053 0.0120 0.0234 -0.0073 0.0204 ( 35.59%) 0.5966* H 6 s(100.00%) 1.0000 0.0035 3. (1.97996) BD ( 1) C 1 - H 7 ( 64.41%) 0.8026* C 1 s( 26.45%)p 2.78( 73.43%)d 0.00( 0.12%) -0.0002 0.5143 0.0029 0.0016 0.1554 -0.0078 0.4591 0.0089 -0.7066 0.0091 0.0053 -0.0120 -0.0234 -0.0073 0.0204 ( 35.59%) 0.5966* H 7 s(100.00%) 1.0000 0.0035 4. (1.99209) BD ( 1) C 1 -Cl 8 ( 44.47%) 0.6668* C 1 s( 19.89%)p 4.01( 79.79%)d 0.02( 0.32%) 0.0000 -0.4460 -0.0043 0.0063 0.8695 0.0033 0.2038 -0.0164 0.0000 0.0000 -0.0237 0.0000 0.0000 -0.0411 0.0306 ( 55.53%) 0.7452*Cl 8 s( 17.79%)p 4.58( 81.57%)d 0.04( 0.64%) 0.0000 -0.0001 -0.4180 0.0566 -0.0004 -0.0001 -0.8805 0.0559 0.0000 -0.1925 0.0154 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 -0.0632 0.0402 5. (1.99857) BD ( 1) C 2 - O 3 ( 33.53%) 0.5791* C 2 s( 34.43%)p 1.90( 65.38%)d 0.01( 0.19%) 0.0000 -0.5857 0.0349 0.0004 0.2270 0.0162 0.7736 0.0587 0.0000 0.0000 -0.0222 0.0000 0.0000 0.0350 0.0140 ( 66.47%) 0.8153* O 3 s( 42.45%)p 1.34( 57.04%)d 0.01( 0.50%) 0.0000 -0.6515 0.0076 0.0006 -0.2419 -0.0049 -0.7154 -0.0091 0.0000 0.0000 -0.0383 0.0000 0.0000 0.0491 0.0338 6. (1.99465) BD ( 2) C 2 - O 3 ( 25.79%) 0.5078* C 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0508 0.0000 -0.0203 -0.0586 0.0000 0.0000 ( 74.21%) 0.8614* O 3 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0030 0.0000 0.0217 0.0654 0.0000 0.0000 7. (1.99553) BD ( 1) C 2 - O 4 ( 30.74%) 0.5544* C 2 s( 28.16%)p 2.54( 71.42%)d 0.02( 0.42%) 0.0001 -0.5305 0.0093 0.0103 -0.8296 -0.0385 -0.1565 -0.0051 0.0000 0.0000 -0.0296 0.0000 0.0000 -0.0507 0.0282 ( 69.26%) 0.8322* O 4 s( 34.44%)p 1.90( 65.45%)d 0.00( 0.11%) 0.0000 -0.5869 -0.0043 0.0012 0.7783 0.0038 0.2208 -0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0162 0.0167 8. (1.98678) BD ( 1) O 4 - H 5 ( 77.27%) 0.8790* O 4 s( 22.30%)p 3.48( 77.55%)d 0.01( 0.15%) 0.0002 -0.4722 0.0065 -0.0047 -0.5501 -0.0257 0.6872 -0.0068 0.0000 0.0000 0.0188 0.0000 0.0000 0.0278 0.0186 ( 22.73%) 0.4768* H 5 s(100.00%) -1.0000 0.0071 9. (1.99907) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 10. (1.99944) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99976) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99976) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1)Cl 8 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 0.0000 0.0000 0.0000 0.0000 14. (1.99983) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99994) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.97730) LP ( 1) O 3 s( 57.48%)p 0.74( 42.44%)d 0.00( 0.07%) -0.0005 0.7582 0.0042 0.0001 -0.2054 -0.0030 -0.6182 -0.0058 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0189 0.0116 19. (1.88652) LP ( 2) O 3 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.29%) -0.0001 0.0026 -0.0011 0.0003 -0.9466 0.0051 0.3177 -0.0018 0.0000 0.0000 -0.0431 0.0000 0.0000 -0.0330 0.0000 20. (1.97917) LP ( 1) O 4 s( 43.22%)p 1.31( 56.71%)d 0.00( 0.06%) -0.0002 0.6574 -0.0008 -0.0021 0.2993 0.0041 0.6911 -0.0041 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0146 0.0100 21. (1.86833) LP ( 2) O 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0081 0.0000 -0.0232 -0.0286 0.0000 0.0000 22. (1.99719) LP ( 1)Cl 8 s( 82.22%)p 0.22( 17.74%)d 0.00( 0.04%) 0.0000 -0.0001 0.9067 0.0143 -0.0001 -0.0001 -0.3946 0.0189 0.0000 -0.1461 0.0039 0.0000 0.0000 0.0000 -0.0074 0.0000 0.0000 -0.0147 0.0098 23. (1.98362) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0204 0.0000 0.0105 0.0015 0.0000 0.0000 24. (1.97627) LP ( 3)Cl 8 s( 0.28%)p99.99( 99.70%)d 0.05( 0.02%) 0.0000 -0.0001 0.0531 0.0012 -0.0003 0.0000 -0.2368 -0.0020 -0.0001 0.9699 0.0167 0.0000 0.0000 0.0000 0.0097 0.0000 0.0000 -0.0076 -0.0002 25. (0.00354) RY*( 1) C 1 s( 0.64%)p99.99( 95.16%)d 6.57( 4.20%) 0.0000 -0.0030 0.0798 0.0029 0.0084 -0.9746 -0.0190 -0.0350 0.0000 0.0000 0.1914 0.0000 0.0000 -0.0731 -0.0072 26. (0.00205) RY*( 2) C 1 s( 2.78%)p26.00( 72.27%)d 8.98( 24.95%) 0.0000 -0.0081 0.1665 -0.0038 0.0272 0.0837 -0.0254 0.8452 0.0000 0.0000 0.4928 0.0000 0.0000 -0.0456 0.0674 27. (0.00139) RY*( 3) C 1 s( 0.00%)p 1.00( 43.38%)d 1.31( 56.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 0.6585 0.0000 0.7287 0.1876 0.0000 0.0000 28. (0.00049) RY*( 4) C 1 s( 63.89%)p 0.03( 2.23%)d 0.53( 33.88%) 0.0000 0.0043 0.7960 0.0728 -0.0305 0.0769 -0.0132 -0.1235 0.0000 0.0000 -0.1487 0.0000 0.0000 -0.5074 0.2435 29. (0.00029) RY*( 5) C 1 s( 12.51%)p 1.21( 15.17%)d 5.78( 72.32%) 0.0000 -0.0049 0.3494 -0.0547 0.0181 -0.1490 0.0108 0.3592 0.0000 0.0000 -0.6380 0.0000 0.0000 0.5390 -0.1602 30. (0.00025) RY*( 6) C 1 s( 0.00%)p 1.00( 28.48%)d 2.51( 71.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0380 -0.5323 0.0000 0.2746 0.7999 0.0000 0.0000 31. (0.00005) RY*( 7) C 1 s( 19.53%)p 0.76( 14.75%)d 3.37( 65.73%) 32. (0.00001) RY*( 8) C 1 s( 98.75%)p 0.01( 0.56%)d 0.01( 0.69%) 33. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 28.29%)d 2.54( 71.71%) 34. (0.00000) RY*(10) C 1 s( 1.90%)p 0.23( 0.43%)d51.54( 97.67%) 35. (0.02218) RY*( 1) C 2 s( 8.11%)p11.24( 91.14%)d 0.09( 0.75%) 0.0000 0.0272 0.2808 -0.0390 -0.0363 0.4659 -0.0576 0.8305 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0837 -0.0217 36. (0.00868) RY*( 2) C 2 s( 11.16%)p 4.49( 50.07%)d 3.48( 38.77%) 0.0000 0.0277 0.3328 -0.0059 0.0606 -0.6422 -0.0154 0.2904 0.0000 0.0000 -0.4558 0.0000 0.0000 -0.4211 0.0511 37. (0.00418) RY*( 3) C 2 s( 0.00%)p 1.00( 4.32%)d22.17( 95.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0629 0.1980 0.0000 0.7392 0.6407 0.0000 0.0000 38. (0.00307) RY*( 4) C 2 s( 22.38%)p 0.79( 17.73%)d 2.68( 59.89%) 0.0000 0.0049 0.4661 -0.0811 -0.0222 -0.4175 0.0049 0.0500 0.0000 0.0000 0.7359 0.0000 0.0000 0.2386 -0.0194 39. (0.00197) RY*( 5) C 2 s( 0.00%)p 1.00( 72.92%)d 0.37( 27.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0492 -0.8525 0.0000 0.4536 -0.2551 0.0000 0.0000 40. (0.00125) RY*( 6) C 2 s( 16.44%)p 1.04( 17.12%)d 4.04( 66.44%) 0.0000 -0.0137 0.3083 0.2630 0.0348 0.3548 0.0156 -0.2093 0.0000 0.0000 0.2972 0.0000 0.0000 -0.7572 0.0528 41. (0.00074) RY*( 7) C 2 s( 53.90%)p 0.28( 14.87%)d 0.58( 31.23%) 0.0000 -0.0046 0.6405 0.3587 0.0045 0.1729 -0.0409 -0.3422 0.0000 0.0000 -0.3780 0.0000 0.0000 0.4116 -0.0078 42. (0.00024) RY*( 8) C 2 s( 86.45%)p 0.11( 9.56%)d 0.05( 3.99%) 0.0000 0.0077 -0.2877 0.8841 -0.0047 -0.1962 0.0086 0.2387 0.0000 0.0000 0.1251 0.0000 0.0000 0.0713 -0.1385 43. (0.00003) RY*( 9) C 2 s( 0.00%)p 1.00( 23.15%)d 3.32( 76.85%) 44. (0.00001) RY*(10) C 2 s( 1.62%)p 0.14( 0.22%)d60.62( 98.16%) 45. (0.00268) RY*( 1) O 3 s( 2.43%)p37.01( 90.11%)d 3.06( 7.45%) 0.0000 0.0028 0.1335 -0.0807 -0.0156 -0.9110 0.0148 0.2659 0.0000 0.0000 0.1672 0.0000 0.0000 0.2098 0.0506 46. (0.00044) RY*( 2) O 3 s( 0.00%)p 1.00( 91.20%)d 0.10( 8.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.9548 0.0000 0.1455 -0.2586 0.0000 0.0000 47. (0.00024) RY*( 3) O 3 s( 76.57%)p 0.05( 4.00%)d 0.25( 19.43%) 0.0000 -0.0045 0.8266 0.2870 0.0143 -0.0780 -0.0135 -0.1831 0.0000 0.0000 -0.1096 0.0000 0.0000 -0.4261 -0.0270 48. (0.00022) RY*( 4) O 3 s( 17.19%)p 0.82( 14.06%)d 4.00( 68.75%) 0.0000 -0.0206 -0.1358 0.3912 -0.0360 0.0769 -0.0508 0.3616 0.0000 0.0000 0.6554 0.0000 0.0000 -0.3121 -0.4008 49. (0.00008) RY*( 5) O 3 s( 54.13%)p 0.57( 30.74%)d 0.28( 15.13%) 50. (0.00004) RY*( 6) O 3 s( 15.55%)p 1.58( 24.51%)d 3.85( 59.93%) 51. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 2.03%)d48.22( 97.97%) 52. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 7.25%)d12.80( 92.75%) 53. (0.00001) RY*( 9) O 3 s( 18.55%)p 0.92( 17.13%)d 3.47( 64.31%) 54. (0.00001) RY*(10) O 3 s( 15.63%)p 1.30( 20.25%)d 4.10( 64.12%) 55. (0.00152) RY*( 1) O 4 s( 24.04%)p 2.88( 69.33%)d 0.28( 6.62%) 0.0000 0.0002 0.4890 0.0365 0.0111 0.2016 -0.0061 -0.8078 0.0000 0.0000 0.2442 0.0000 0.0000 0.0795 0.0159 56. (0.00083) RY*( 2) O 4 s( 0.00%)p 1.00( 97.58%)d 0.02( 2.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.9878 0.0000 -0.0962 -0.1221 0.0000 0.0000 57. (0.00048) RY*( 3) O 4 s( 54.51%)p 0.70( 38.13%)d 0.13( 7.35%) 0.0000 -0.0072 0.7346 0.0739 -0.0011 0.3436 0.0022 0.5131 0.0000 0.0000 -0.1372 0.0000 0.0000 0.2247 -0.0652 58. (0.00006) RY*( 4) O 4 s( 16.71%)p 4.48( 74.92%)d 0.50( 8.37%) 59. (0.00002) RY*( 5) O 4 s( 97.38%)p 0.01( 1.20%)d 0.01( 1.42%) 60. (0.00002) RY*( 6) O 4 s( 6.17%)p 0.02( 0.12%)d15.18( 93.71%) 61. (0.00001) RY*( 7) O 4 s( 0.00%)p 1.00( 0.99%)d99.61( 99.01%) 62. (0.00001) RY*( 8) O 4 s( 0.00%)p 1.00( 1.56%)d63.15( 98.44%) 63. (0.00000) RY*( 9) O 4 s( 0.93%)p17.29( 16.13%)d88.92( 82.94%) 64. (0.00000) RY*(10) O 4 s( 0.28%)p 1.67( 0.46%)d99.99( 99.26%) 65. (0.00172) RY*( 1) H 5 s(100.00%) 0.0071 1.0000 66. (0.00130) RY*( 1) H 6 s(100.00%) -0.0035 1.0000 67. (0.00130) RY*( 1) H 7 s(100.00%) -0.0035 1.0000 68. (0.00282) RY*( 1)Cl 8 s( 0.00%)p 1.00( 74.25%)d 0.35( 25.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 0.8616 0.0000 -0.4829 -0.1559 0.0000 0.0000 69. (0.00226) RY*( 2)Cl 8 s( 3.37%)p21.48( 72.49%)d 7.15( 24.14%) 0.0000 0.0000 0.0030 0.1829 0.0164 0.0000 0.0154 0.2729 0.0000 0.0117 -0.8062 0.0000 0.0000 0.0000 0.4291 0.0000 0.0000 -0.2389 0.0134 70. (0.00050) RY*( 3)Cl 8 s( 52.86%)p 0.59( 31.18%)d 0.30( 15.96%) 0.0000 0.0000 0.0144 0.7224 0.0805 0.0000 0.0878 0.5262 0.0000 0.0212 0.1636 0.0000 0.0000 0.0000 -0.3886 0.0000 0.0000 -0.0854 -0.0353 71. (0.00005) RY*( 4)Cl 8 s( 4.63%)p10.16( 47.01%)d10.45( 48.36%) 72. (0.00006) RY*( 5)Cl 8 s( 6.53%)p 0.16( 1.06%)d14.16( 92.41%) 73. (0.00001) RY*( 6)Cl 8 s( 0.00%)p 1.00( 23.91%)d 3.18( 76.09%) 74. (0.00000) RY*( 7)Cl 8 s( 99.29%)p 0.00( 0.33%)d 0.00( 0.38%) 75. (0.00001) RY*( 8)Cl 8 s( 0.00%)p 1.00( 1.85%)d53.11( 98.15%) 76. (0.00001) RY*( 9)Cl 8 s( 30.28%)p 1.15( 34.76%)d 1.15( 34.95%) 77. (0.00000) RY*(10)Cl 8 s( 2.74%)p 5.17( 14.16%)d30.36( 83.10%) 78. (0.06403) BD*( 1) C 1 - C 2 ( 47.91%) 0.6922* C 1 s( 27.22%)p 2.67( 72.64%)d 0.01( 0.14%) -0.0002 -0.5216 0.0124 -0.0010 -0.4375 -0.0113 0.7312 0.0118 0.0000 0.0000 0.0300 0.0000 0.0000 0.0163 0.0157 ( 52.09%) -0.7217* C 2 s( 37.35%)p 1.67( 62.51%)d 0.00( 0.15%) 0.0001 -0.6105 -0.0286 -0.0035 0.5035 -0.0061 -0.6094 0.0114 0.0000 0.0000 0.0319 0.0000 0.0000 0.0162 0.0130 79. (0.01316) BD*( 1) C 1 - H 6 ( 35.59%) 0.5966* C 1 s( 26.45%)p 2.78( 73.43%)d 0.00( 0.12%) 0.0002 -0.5143 -0.0029 -0.0016 -0.1554 0.0078 -0.4591 -0.0089 -0.7066 0.0091 -0.0053 -0.0120 -0.0234 0.0073 -0.0204 ( 64.41%) -0.8026* H 6 s(100.00%) -1.0000 -0.0035 80. (0.01316) BD*( 1) C 1 - H 7 ( 35.59%) 0.5966* C 1 s( 26.45%)p 2.78( 73.43%)d 0.00( 0.12%) 0.0002 -0.5143 -0.0029 -0.0016 -0.1554 0.0078 -0.4591 -0.0089 0.7066 -0.0091 -0.0053 0.0120 0.0234 0.0073 -0.0204 ( 64.41%) -0.8026* H 7 s(100.00%) -1.0000 -0.0035 81. (0.00720) BD*( 1) C 1 -Cl 8 ( 55.53%) 0.7452* C 1 s( 19.89%)p 4.01( 79.79%)d 0.02( 0.32%) 0.0000 -0.4460 -0.0043 0.0063 0.8695 0.0033 0.2038 -0.0164 0.0000 0.0000 -0.0237 0.0000 0.0000 -0.0411 0.0306 ( 44.47%) -0.6668*Cl 8 s( 17.79%)p 4.58( 81.57%)d 0.04( 0.64%) 0.0000 -0.0001 -0.4180 0.0566 -0.0004 -0.0001 -0.8805 0.0559 0.0000 -0.1925 0.0154 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 -0.0632 0.0402 82. (0.01897) BD*( 1) C 2 - O 3 ( 66.47%) 0.8153* C 2 s( 34.43%)p 1.90( 65.38%)d 0.01( 0.19%) 0.0000 -0.5857 0.0349 0.0004 0.2270 0.0162 0.7736 0.0587 0.0000 0.0000 -0.0222 0.0000 0.0000 0.0350 0.0140 ( 33.53%) -0.5791* O 3 s( 42.45%)p 1.34( 57.04%)d 0.01( 0.50%) 0.0000 -0.6515 0.0076 0.0006 -0.2419 -0.0049 -0.7154 -0.0091 0.0000 0.0000 -0.0383 0.0000 0.0000 0.0491 0.0338 83. (0.15323) BD*( 2) C 2 - O 3 ( 74.21%) 0.8614* C 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0508 0.0000 -0.0203 -0.0586 0.0000 0.0000 ( 25.79%) -0.5078* O 3 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0030 0.0000 0.0217 0.0654 0.0000 0.0000 84. (0.07388) BD*( 1) C 2 - O 4 ( 69.26%) 0.8322* C 2 s( 28.16%)p 2.54( 71.42%)d 0.02( 0.42%) 0.0001 -0.5305 0.0093 0.0103 -0.8296 -0.0385 -0.1565 -0.0051 0.0000 0.0000 -0.0296 0.0000 0.0000 -0.0507 0.0282 ( 30.74%) -0.5544* O 4 s( 34.44%)p 1.90( 65.45%)d 0.00( 0.11%) 0.0000 -0.5869 -0.0043 0.0012 0.7783 0.0038 0.2208 -0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0162 0.0167 85. (0.00854) BD*( 1) O 4 - H 5 ( 22.73%) 0.4768* O 4 s( 22.30%)p 3.48( 77.55%)d 0.01( 0.15%) -0.0002 0.4722 -0.0065 0.0047 0.5501 0.0257 -0.6872 0.0068 0.0000 0.0000 -0.0188 0.0000 0.0000 -0.0278 -0.0186 ( 77.27%) -0.8790* H 5 s(100.00%) 1.0000 -0.0071 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 90.0 304.6 90.0 301.1 3.5 90.0 129.8 5.2 2. BD ( 1) C 1 - H 6 35.8 68.8 35.1 72.5 2.3 -- -- -- 3. BD ( 1) C 1 - H 7 144.2 68.8 144.9 72.5 2.3 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 251.7 90.0 253.7 2.0 -- -- -- 6. BD ( 2) C 2 - O 3 90.0 251.7 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - O 4 90.0 16.1 90.0 10.5 5.6 -- -- -- 8. BD ( 1) O 4 - H 5 90.0 303.2 90.0 310.2 7.0 -- -- -- 18. LP ( 1) O 3 -- -- 90.0 251.5 -- -- -- -- 19. LP ( 2) O 3 -- -- 90.0 161.4 -- -- -- -- 20. LP ( 1) O 4 -- -- 90.0 66.2 -- -- -- -- 21. LP ( 2) O 4 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2)Cl 8 -- -- 0.0 0.0 -- -- -- -- 24. LP ( 3)Cl 8 -- -- 90.0 103.6 -- -- -- -- 83. BD*( 2) C 2 - O 3 90.0 251.7 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 / 45. RY*( 1) O 3 2.36 2.54 0.069 1. BD ( 1) C 1 - C 2 / 55. RY*( 1) O 4 1.38 2.54 0.053 1. BD ( 1) C 1 - C 2 / 69. RY*( 2)Cl 8 0.97 1.67 0.036 1. BD ( 1) C 1 - C 2 / 79. BD*( 1) C 1 - H 6 0.51 1.61 0.026 1. BD ( 1) C 1 - C 2 / 80. BD*( 1) C 1 - H 7 0.51 1.61 0.026 1. BD ( 1) C 1 - C 2 / 82. BD*( 1) C 2 - O 3 0.84 1.78 0.035 1. BD ( 1) C 1 - C 2 / 85. BD*( 1) O 4 - H 5 3.94 1.59 0.071 2. BD ( 1) C 1 - H 6 / 39. RY*( 5) C 2 0.96 1.88 0.038 2. BD ( 1) C 1 - H 6 / 68. RY*( 1)Cl 8 1.04 1.48 0.035 2. BD ( 1) C 1 - H 6 / 80. BD*( 1) C 1 - H 7 0.55 1.44 0.025 2. BD ( 1) C 1 - H 6 / 82. BD*( 1) C 2 - O 3 2.99 1.62 0.062 2. BD ( 1) C 1 - H 6 / 83. BD*( 2) C 2 - O 3 5.99 0.92 0.069 3. BD ( 1) C 1 - H 7 / 39. RY*( 5) C 2 0.96 1.88 0.038 3. BD ( 1) C 1 - H 7 / 68. RY*( 1)Cl 8 1.04 1.48 0.035 3. BD ( 1) C 1 - H 7 / 79. BD*( 1) C 1 - H 6 0.55 1.44 0.025 3. BD ( 1) C 1 - H 7 / 82. BD*( 1) C 2 - O 3 2.99 1.62 0.062 3. BD ( 1) C 1 - H 7 / 83. BD*( 2) C 2 - O 3 5.99 0.92 0.069 4. BD ( 1) C 1 -Cl 8 / 35. RY*( 1) C 2 1.48 1.79 0.046 4. BD ( 1) C 1 -Cl 8 / 84. BD*( 1) C 2 - O 4 3.37 1.50 0.065 5. BD ( 1) C 2 - O 3 / 25. RY*( 1) C 1 0.65 2.33 0.035 5. BD ( 1) C 2 - O 3 / 35. RY*( 1) C 2 1.66 2.31 0.056 5. BD ( 1) C 2 - O 3 / 78. BD*( 1) C 1 - C 2 0.97 2.00 0.040 6. BD ( 2) C 2 - O 3 / 56. RY*( 2) O 4 0.89 1.78 0.036 6. BD ( 2) C 2 - O 3 / 79. BD*( 1) C 1 - H 6 1.21 1.25 0.035 6. BD ( 2) C 2 - O 3 / 80. BD*( 1) C 1 - H 7 1.21 1.25 0.035 7. BD ( 1) C 2 - O 4 / 81. BD*( 1) C 1 -Cl 8 2.51 1.57 0.056 8. BD ( 1) O 4 - H 5 / 35. RY*( 1) C 2 1.67 1.88 0.050 8. BD ( 1) O 4 - H 5 / 36. RY*( 2) C 2 1.17 2.62 0.049 8. BD ( 1) O 4 - H 5 / 78. BD*( 1) C 1 - C 2 6.10 1.57 0.088 8. BD ( 1) O 4 - H 5 / 82. BD*( 1) C 2 - O 3 1.16 1.86 0.042 9. CR ( 1) C 1 / 36. RY*( 2) C 2 0.87 12.84 0.095 9. CR ( 1) C 1 / 66. RY*( 1) H 6 0.68 11.95 0.081 9. CR ( 1) C 1 / 67. RY*( 1) H 7 0.68 11.95 0.081 9. CR ( 1) C 1 / 81. BD*( 1) C 1 -Cl 8 1.85 11.54 0.131 9. CR ( 1) C 1 / 82. BD*( 1) C 2 - O 3 1.07 12.07 0.102 10. CR ( 1) C 2 / 25. RY*( 1) C 1 0.51 12.21 0.071 10. CR ( 1) C 2 / 26. RY*( 2) C 1 0.97 12.51 0.098 10. CR ( 1) C 2 / 84. BD*( 1) C 2 - O 4 0.65 11.90 0.080 10. CR ( 1) C 2 / 85. BD*( 1) O 4 - H 5 0.57 11.97 0.074 11. CR ( 1) O 3 / 35. RY*( 1) C 2 7.17 21.20 0.350 11. CR ( 1) O 3 / 78. BD*( 1) C 1 - C 2 0.75 20.90 0.114 11. CR ( 1) O 3 / 84. BD*( 1) C 2 - O 4 0.51 20.92 0.094 12. CR ( 1) O 4 / 35. RY*( 1) C 2 1.47 21.32 0.159 12. CR ( 1) O 4 / 36. RY*( 2) C 2 2.01 22.07 0.188 12. CR ( 1) O 4 / 38. RY*( 4) C 2 0.57 22.73 0.102 12. CR ( 1) O 4 / 82. BD*( 1) C 2 - O 3 0.61 21.31 0.102 14. CR ( 2)Cl 8 / 25. RY*( 1) C 1 1.40 12.61 0.119 18. LP ( 1) O 3 / 35. RY*( 1) C 2 22.02 1.86 0.181 18. LP ( 1) O 3 / 36. RY*( 2) C 2 0.53 2.61 0.033 18. LP ( 1) O 3 / 42. RY*( 8) C 2 0.52 4.74 0.045 18. LP ( 1) O 3 / 78. BD*( 1) C 1 - C 2 3.08 1.55 0.062 18. LP ( 1) O 3 / 84. BD*( 1) C 2 - O 4 2.03 1.57 0.051 19. LP ( 2) O 3 / 36. RY*( 2) C 2 3.31 2.10 0.077 19. LP ( 2) O 3 / 38. RY*( 4) C 2 2.32 2.76 0.073 19. LP ( 2) O 3 / 50. RY*( 6) O 3 0.64 2.37 0.036 19. LP ( 2) O 3 / 78. BD*( 1) C 1 - C 2 26.41 1.05 0.150 19. LP ( 2) O 3 / 84. BD*( 1) C 2 - O 4 41.40 1.07 0.190 20. LP ( 1) O 4 / 35. RY*( 1) C 2 3.18 1.77 0.067 20. LP ( 1) O 4 / 36. RY*( 2) C 2 1.30 2.52 0.051 20. LP ( 1) O 4 / 38. RY*( 4) C 2 1.75 3.17 0.067 20. LP ( 1) O 4 / 81. BD*( 1) C 1 -Cl 8 1.00 1.21 0.031 20. LP ( 1) O 4 / 82. BD*( 1) C 2 - O 3 9.63 1.75 0.116 21. LP ( 2) O 4 / 37. RY*( 3) C 2 3.41 2.90 0.092 21. LP ( 2) O 4 / 83. BD*( 2) C 2 - O 3 65.30 0.70 0.192 22. LP ( 1)Cl 8 / 25. RY*( 1) C 1 1.51 2.06 0.050 23. LP ( 2)Cl 8 / 27. RY*( 3) C 1 0.95 1.97 0.039 23. LP ( 2)Cl 8 / 79. BD*( 1) C 1 - H 6 4.20 1.17 0.063 23. LP ( 2)Cl 8 / 80. BD*( 1) C 1 - H 7 4.20 1.17 0.063 24. LP ( 3)Cl 8 / 26. RY*( 2) C 1 0.51 1.68 0.026 24. LP ( 3)Cl 8 / 78. BD*( 1) C 1 - C 2 7.37 1.06 0.080 24. LP ( 3)Cl 8 / 79. BD*( 1) C 1 - H 6 1.16 1.17 0.033 24. LP ( 3)Cl 8 / 80. BD*( 1) C 1 - H 7 1.16 1.17 0.033 24. LP ( 3)Cl 8 / 84. BD*( 1) C 2 - O 4 1.18 1.08 0.032 83. BD*( 2) C 2 - O 3 / 37. RY*( 3) C 2 1.13 2.20 0.159 83. BD*( 2) C 2 - O 3 / 43. RY*( 9) C 2 1.06 1.76 0.140 83. BD*( 2) C 2 - O 3 / 46. RY*( 2) O 3 0.67 1.23 0.093 83. BD*( 2) C 2 - O 3 / 52. RY*( 8) O 3 0.91 1.85 0.132 83. BD*( 2) C 2 - O 3 / 79. BD*( 1) C 1 - H 6 0.80 0.52 0.063 83. BD*( 2) C 2 - O 3 / 80. BD*( 1) C 1 - H 7 0.80 0.52 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H3O2Cl) 1. BD ( 1) C 1 - C 2 1.98697 -0.90658 85(v),45(v),55(v),69(v) 82(g),79(g),80(g) 2. BD ( 1) C 1 - H 6 1.97996 -0.73846 83(v),82(v),68(v),39(v) 80(g) 3. BD ( 1) C 1 - H 7 1.97996 -0.73846 83(v),82(v),68(v),39(v) 79(g) 4. BD ( 1) C 1 -Cl 8 1.99209 -0.88992 84(v),35(v) 5. BD ( 1) C 2 - O 3 1.99857 -1.41523 35(g),78(g),25(v) 6. BD ( 2) C 2 - O 3 1.99465 -0.55134 79(v),80(v),56(v) 7. BD ( 1) C 2 - O 4 1.99553 -1.22631 81(v) 8. BD ( 1) O 4 - H 5 1.98678 -0.97935 78(v),35(v),36(v),82(v) 9. CR ( 1) C 1 1.99907 -11.19756 81(g),82(v),36(v),66(v) 67(v) 10. CR ( 1) C 2 1.99944 -11.29524 26(v),84(g),85(v),25(v) 11. CR ( 1) O 3 1.99976 -20.30732 35(v),78(v),84(v) 12. CR ( 1) O 4 1.99976 -20.42911 36(v),35(v),82(v),38(v) 13. CR ( 1)Cl 8 2.00000 -103.41698 14. CR ( 2)Cl 8 1.99983 -11.69167 25(v) 15. CR ( 3)Cl 8 1.99994 -8.02697 16. CR ( 4)Cl 8 1.99999 -8.02588 17. CR ( 5)Cl 8 1.99999 -8.02580 18. LP ( 1) O 3 1.97730 -0.96528 35(v),78(v),84(v),36(v) 42(v) 19. LP ( 2) O 3 1.88652 -0.45932 84(v),78(v),36(v),38(v) 50(g) 20. LP ( 1) O 4 1.97917 -0.87127 82(v),35(v),38(v),36(v) 81(r) 21. LP ( 2) O 4 1.86833 -0.52175 83(v),37(v) 22. LP ( 1)Cl 8 1.99719 -1.14082 25(v) 23. LP ( 2)Cl 8 1.98362 -0.46738 79(v),80(v),27(v) 24. LP ( 3)Cl 8 1.97627 -0.46708 78(v),84(r),79(v),80(v) 26(v) 25. RY*( 1) C 1 0.00354 0.91698 26. RY*( 2) C 1 0.00205 1.21409 27. RY*( 3) C 1 0.00139 1.50575 28. RY*( 4) C 1 0.00049 1.77184 29. RY*( 5) C 1 0.00029 2.05307 30. RY*( 6) C 1 0.00025 2.10990 31. RY*( 7) C 1 0.00005 2.00308 32. RY*( 8) C 1 0.00001 4.56063 33. RY*( 9) C 1 0.00000 1.71936 34. RY*( 10) C 1 0.00000 2.29905 35. RY*( 1) C 2 0.02218 0.89569 36. RY*( 2) C 2 0.00868 1.64415 37. RY*( 3) C 2 0.00418 2.38135 38. RY*( 4) C 2 0.00307 2.29711 39. RY*( 5) C 2 0.00197 1.13694 40. RY*( 6) C 2 0.00125 2.12097 41. RY*( 7) C 2 0.00074 1.68158 42. RY*( 8) C 2 0.00024 3.77866 43. RY*( 9) C 2 0.00003 1.94150 44. RY*( 10) C 2 0.00001 2.74956 45. RY*( 1) O 3 0.00268 1.63132 46. RY*( 2) O 3 0.00044 1.40799 47. RY*( 3) O 3 0.00024 2.41279 48. RY*( 4) O 3 0.00022 2.68313 49. RY*( 5) O 3 0.00008 1.79450 50. RY*( 6) O 3 0.00004 1.91317 51. RY*( 7) O 3 0.00000 2.08466 52. RY*( 8) O 3 0.00000 2.03232 53. RY*( 9) O 3 0.00001 2.78537 54. RY*( 10) O 3 0.00001 2.89046 55. RY*( 1) O 4 0.00152 1.63405 56. RY*( 2) O 4 0.00083 1.22534 57. RY*( 3) O 4 0.00048 1.91188 58. RY*( 4) O 4 0.00006 1.41168 59. RY*( 5) O 4 0.00002 3.95792 60. RY*( 6) O 4 0.00002 2.84479 61. RY*( 7) O 4 0.00001 2.22062 62. RY*( 8) O 4 0.00001 2.01390 63. RY*( 9) O 4 0.00000 2.36082 64. RY*( 10) O 4 0.00000 2.47307 65. RY*( 1) H 5 0.00172 0.74914 66. RY*( 1) H 6 0.00130 0.75456 67. RY*( 1) H 7 0.00130 0.75456 68. RY*( 1)Cl 8 0.00282 0.74503 69. RY*( 2)Cl 8 0.00226 0.76842 70. RY*( 3)Cl 8 0.00050 0.76553 71. RY*( 4)Cl 8 0.00005 0.90969 72. RY*( 5)Cl 8 0.00006 1.44743 73. RY*( 6)Cl 8 0.00001 1.16667 74. RY*( 7)Cl 8 0.00000 4.66167 75. RY*( 8)Cl 8 0.00001 1.14146 76. RY*( 9)Cl 8 0.00001 0.89781 77. RY*( 10)Cl 8 0.00000 1.13881 78. BD*( 1) C 1 - C 2 0.06403 0.58827 79. BD*( 1) C 1 - H 6 0.01316 0.70318 80. BD*( 1) C 1 - H 7 0.01316 0.70318 81. BD*( 1) C 1 -Cl 8 0.00720 0.34371 82. BD*( 1) C 2 - O 3 0.01897 0.87712 83. BD*( 2) C 2 - O 3 0.15323 0.18080 37(g),43(g),52(g),79(v) 80(v),46(g) 84. BD*( 1) C 2 - O 4 0.07388 0.60839 85. BD*( 1) O 4 - H 5 0.00854 0.67882 ------------------------------- Total Lewis 47.58070 ( 99.1265%) Valence non-Lewis 0.35217 ( 0.7337%) Rydberg non-Lewis 0.06713 ( 0.1399%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2H3Cl1O2\ZDANOVSKAIA\24-Mar- 2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solven t=Water) Geom=Connectivity\\Chloroacetic acid\\0,1\C\C,1,1.514302855\O ,2,1.215675167,1,127.0782677\O,2,1.350782174,1,108.4577781,3,180.,0\H, 4,0.981190655,2,107.0941375,1,180.,0\H,1,1.090869312,2,109.1576848,3,1 20.7948165,0\H,1,1.090869312,2,109.1576848,3,-120.7948165,0\Cl,1,1.770 532221,2,112.2028899,3,0.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-6 86.7096816\MP2=-687.4477756\RMSD=7.657e-09\PG=CS [SG(C2H1Cl1O2),X(H2)] \\@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 20:55:56 2019.