Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/351631/Gau-6755.inp" -scrdir="/scratch/webmo-13362/351631/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 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; ------------- Chloroacetate ------------- 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 Cl 1 B6 2 A5 3 D4 0 Variables: B1 1.55052 B2 1.2556 B3 1.26464 B4 1.0905 B5 1.0905 B6 1.80003 A1 119.60288 A2 110.76877 A3 109.46226 A4 109.46226 A5 115.56928 D1 180. D2 120.64011 D3 -120.64011 D4 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 1.550518 3 8 0 1.091709 0.000000 2.170768 4 8 0 -1.182466 0.000000 1.998957 5 1 0 -0.524010 -0.884639 -0.363339 6 1 0 -0.524010 0.884639 -0.363339 7 17 0 1.623740 0.000000 -0.776896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550518 0.000000 3 O 2.429827 1.255602 0.000000 4 O 2.322511 1.264643 2.280655 0.000000 5 H 1.090499 2.172561 3.132863 2.607028 0.000000 6 H 1.090499 2.172561 3.132863 2.607028 1.769278 7 Cl 1.800028 2.837849 2.995293 3.947170 2.359332 6 7 6 H 0.000000 7 Cl 2.359332 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 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 0.821950 0.000000 2 6 0 1.036692 -0.331036 0.000000 3 8 0 0.639588 -1.522189 0.000000 4 8 0 2.215820 0.126107 0.000000 5 1 0 0.146729 1.442492 0.884639 6 1 0 0.146729 1.442492 -0.884639 7 17 0 -1.726875 0.314011 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4144781 2.3929767 1.9697943 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 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 60 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 202.7289353984 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 7. 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 0.821950 0.000000 2 C 2 1.9255 1.100 1.036692 -0.331036 0.000000 3 O 3 1.7500 1.100 0.639588 -1.522189 0.000000 4 O 4 1.7500 1.100 2.215820 0.126107 0.000000 5 H 5 1.4430 1.100 0.146729 1.442492 0.884639 6 H 6 1.4430 1.100 0.146729 1.442492 -0.884639 7 Cl 7 1.9735 1.100 -1.726875 0.314011 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 5.80D-03 NBF= 60 23 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=9927230. 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= 2354988. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 390. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 542 19. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 689. Iteration 1 A^-1*A deviation from orthogonality is 8.42D-13 for 664 646. Error on total polarization charges = 0.00684 SCF Done: E(RHF) = -686.237514501 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0013 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 83 NBasis= 83 NAE= 24 NBE= 24 NFC= 9 NFV= 0 NROrb= 74 NOA= 15 NOB= 15 NVA= 59 NVB= 59 Fully in-core method, ICMem= 19340219. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3207047795D-01 E2= -0.1012628714D+00 alpha-beta T2 = 0.1691456319D+00 E2= -0.5396514077D+00 beta-beta T2 = 0.3207047795D-01 E2= -0.1012628714D+00 ANorm= 0.1110534370D+01 E2 = -0.7421771505D+00 EUMP2 = -0.68697969165157D+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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -104.80335 -20.47987 -20.47509 -11.32689 -11.27480 Alpha occ. eigenvalues -- -10.53721 -8.00652 -8.00356 -8.00349 -1.34605 Alpha occ. eigenvalues -- -1.24639 -1.11469 -0.91834 -0.69947 -0.62106 Alpha occ. eigenvalues -- -0.61052 -0.58535 -0.52851 -0.51277 -0.44250 Alpha occ. eigenvalues -- -0.42873 -0.38861 -0.37486 -0.37308 Alpha virt. eigenvalues -- 0.21663 0.23960 0.27802 0.34432 0.42938 Alpha virt. eigenvalues -- 0.51092 0.54238 0.59203 0.65208 0.66518 Alpha virt. eigenvalues -- 0.72792 0.78012 0.81344 0.85797 0.86107 Alpha virt. eigenvalues -- 0.90501 0.96588 1.04770 1.11645 1.13211 Alpha virt. eigenvalues -- 1.15249 1.18137 1.19419 1.21505 1.25620 Alpha virt. eigenvalues -- 1.27668 1.30497 1.32506 1.40083 1.42337 Alpha virt. eigenvalues -- 1.42784 1.58997 1.74163 1.79095 1.81964 Alpha virt. eigenvalues -- 1.97330 2.08259 2.11174 2.12679 2.17540 Alpha virt. eigenvalues -- 2.20951 2.25197 2.29498 2.34298 2.43226 Alpha virt. eigenvalues -- 2.51243 2.57798 2.78519 2.81140 3.09487 Alpha virt. eigenvalues -- 3.19145 3.28414 3.34336 3.51128 4.28822 Alpha virt. eigenvalues -- 4.50764 4.62431 4.75531 4.87383 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.80335 -20.47987 -20.47509 -11.32689 -11.27480 1 1 C 1S -0.00001 0.00000 0.00000 0.00497 0.99589 2 2S 0.00002 0.00001 0.00002 0.00026 0.02808 3 2PX -0.00006 0.00001 -0.00003 -0.00006 -0.00087 4 2PY -0.00002 0.00003 0.00002 0.00007 -0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00016 0.00001 -0.00001 0.00367 -0.01577 7 3PX 0.00008 -0.00013 -0.00016 0.00163 0.00068 8 3PY -0.00001 0.00002 0.00005 -0.00159 0.00099 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00003 -0.00007 -0.00040 -0.00190 11 4YY -0.00001 -0.00007 -0.00001 -0.00038 -0.00163 12 4ZZ -0.00002 -0.00002 -0.00003 -0.00013 -0.00144 13 4XY -0.00001 0.00001 0.00003 0.00022 -0.00015 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 -0.00001 -0.00001 0.99592 -0.00529 17 2S 0.00003 0.00051 0.00050 0.02576 -0.00018 18 2PX 0.00000 -0.00006 0.00012 0.00010 -0.00010 19 2PY 0.00000 -0.00010 0.00008 -0.00007 0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00017 -0.00040 -0.00031 -0.00630 0.00342 22 3PX 0.00007 -0.00006 -0.00026 0.00250 -0.00259 23 3PY 0.00000 0.00032 0.00016 -0.00326 0.00075 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 -0.00015 -0.00052 -0.00094 -0.00031 26 4YY -0.00001 -0.00057 -0.00016 -0.00076 -0.00036 27 4ZZ 0.00000 -0.00005 -0.00006 -0.00220 -0.00018 28 4XY 0.00001 -0.00025 -0.00026 0.00065 0.00011 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 0.00000 0.99468 0.00333 -0.00022 0.00001 32 2S 0.00000 0.02101 0.00002 0.00053 -0.00002 33 2PX -0.00001 0.00043 -0.00003 0.00015 -0.00001 34 2PY 0.00000 0.00127 0.00002 0.00015 -0.00004 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00003 0.00426 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-0.00116 43 4XY 0.00679 44 4XZ 0.00079 45 4YZ 0.00809 46 4 O 1S 1.99555 47 2S 0.88131 48 2PX 0.88462 49 2PY 1.05391 50 2PZ 0.91229 51 3S 0.99784 52 3PX 0.54738 53 3PY 0.75119 54 3PZ 0.74719 55 4XX 0.01153 56 4YY -0.00080 57 4ZZ -0.00210 58 4XY 0.00726 59 4XZ 0.00742 60 4YZ 0.00099 61 5 H 1S 0.51937 62 2S 0.25268 63 6 H 1S 0.51937 64 2S 0.25268 65 7 Cl 1S 1.99889 66 2S 1.99828 67 2PX 1.99206 68 2PY 1.99464 69 2PZ 1.99485 70 3S 1.33775 71 3PX 1.00313 72 3PY 1.27333 73 3PZ 1.29176 74 4S 0.59424 75 4PX 0.30812 76 4PY 0.65517 77 4PZ 0.69544 78 5XX 0.02625 79 5YY 0.00104 80 5ZZ 0.00128 81 5XY 0.00626 82 5XZ 0.00293 83 5YZ 0.00043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.522809 0.289854 -0.120363 -0.120096 0.373830 0.373830 2 C 0.289854 4.034147 0.525487 0.484348 -0.021219 -0.021219 3 O -0.120363 0.525487 8.427972 -0.077386 0.001092 0.001092 4 O -0.120096 0.484348 -0.077386 8.500048 0.002364 0.002364 5 H 0.373830 -0.021219 0.001092 0.002364 0.481388 -0.021539 6 H 0.373830 -0.021219 0.001092 0.002364 -0.021539 0.481388 7 Cl 0.149094 -0.045212 0.011459 0.003928 -0.043871 -0.043871 7 1 C 0.149094 2 C -0.045212 3 O 0.011459 4 O 0.003928 5 H -0.043871 6 H -0.043871 7 Cl 17.144313 Mulliken charges: 1 1 C -0.468958 2 C 0.753813 3 O -0.769354 4 O -0.795569 5 H 0.227955 6 H 0.227955 7 Cl -0.175840 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013049 2 C 0.753813 3 O -0.769354 4 O -0.795569 7 Cl -0.175840 Electronic spatial extent (au): = 568.1254 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7550 Y= 4.7524 Z= 0.0000 Tot= 6.7228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7203 YY= -43.8760 ZZ= -35.6552 XY= 2.6136 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9698 YY= 1.8745 ZZ= 10.0952 XY= 2.6136 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.4015 YYY= 13.3829 ZZZ= 0.0000 XYY= -4.0202 XXY= -4.1608 XXZ= 0.0000 XZZ= 1.7950 YZZ= 0.8465 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.6497 YYYY= -187.4499 ZZZZ= -39.9841 XXXY= 40.2790 XXXZ= 0.0000 YYYX= 47.9350 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.1853 XXZZ= -91.2624 YYZZ= -32.9377 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.9623 N-N= 2.027289353984D+02 E-N=-2.045086635936D+03 KE= 6.853789026702D+02 Symmetry A' KE= 6.298877225041D+02 Symmetry A" KE= 5.549118016613D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.803350 136.944145 2 O -20.479868 29.148454 3 O -20.475088 29.148712 4 O -11.326892 16.014991 5 O -11.274803 16.008480 6 O -10.537215 21.873629 7 O -8.006524 20.616547 8 O -8.003556 20.641446 9 O -8.003488 20.641136 10 O -1.346047 2.463696 11 O -1.246390 2.755794 12 O -1.114691 2.435576 13 O -0.918336 1.974663 14 O -0.699473 1.994799 15 O -0.621057 1.085085 16 O -0.610516 1.856445 17 O -0.585353 2.184219 18 O -0.528513 2.037257 19 O -0.512772 1.695679 20 O -0.442500 2.242098 21 O -0.428725 2.122175 22 O -0.388610 2.357590 23 O -0.374861 2.245631 24 O -0.373078 2.201205 25 V 0.216628 1.753428 26 V 0.239600 1.497875 27 V 0.278021 1.029911 28 V 0.344318 1.206119 29 V 0.429379 1.810851 30 V 0.510916 1.673486 31 V 0.542380 1.637744 32 V 0.592027 2.495435 33 V 0.652078 2.751839 34 V 0.665180 2.687176 35 V 0.727924 2.571544 36 V 0.780122 1.972018 37 V 0.813439 2.174449 38 V 0.857966 2.058282 39 V 0.861074 2.855783 40 V 0.905011 2.570109 41 V 0.965881 3.032553 42 V 1.047701 2.326865 43 V 1.116452 2.732718 44 V 1.132107 2.732367 45 V 1.152488 2.881926 46 V 1.181365 2.651054 47 V 1.194190 2.645614 48 V 1.215052 2.844095 49 V 1.256198 2.766293 50 V 1.276683 2.659506 51 V 1.304966 3.609208 52 V 1.325058 2.897597 53 V 1.400831 3.437014 54 V 1.423371 3.263043 55 V 1.427841 3.440443 56 V 1.589968 2.587616 57 V 1.741630 2.689130 58 V 1.790948 2.733490 59 V 1.819644 2.679961 60 V 1.973304 3.434374 61 V 2.082593 3.271052 62 V 2.111745 2.935774 63 V 2.126795 2.865901 64 V 2.175399 2.829047 65 V 2.209506 3.156562 66 V 2.251968 3.367187 67 V 2.294976 3.247655 68 V 2.342982 3.258841 69 V 2.432263 3.594392 70 V 2.512430 3.848764 71 V 2.577976 3.610636 72 V 2.785188 4.112571 73 V 2.811403 3.685238 74 V 3.094875 3.938947 75 V 3.191453 4.829136 76 V 3.284139 4.611253 77 V 3.343364 5.102395 78 V 3.511275 4.996375 79 V 4.288218 10.486529 80 V 4.507642 10.612181 81 V 4.624308 11.428677 82 V 4.755309 13.967949 83 V 4.873834 10.561096 Total kinetic energy from orbitals= 6.853789026702D+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: Chloroacetate Storage needed: 21119 in NPA, 27873 in NBO ( 33554117 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99912 -11.15746 2 C 1 S Val( 2S) 1.15570 -0.36653 3 C 1 S Ryd( 3S) 0.00054 1.44943 4 C 1 S Ryd( 4S) 0.00006 4.62963 5 C 1 px Val( 2p) 0.86413 -0.08282 6 C 1 px Ryd( 3p) 0.00364 0.91063 7 C 1 py Val( 2p) 1.19466 -0.11712 8 C 1 py Ryd( 3p) 0.00174 0.83499 9 C 1 pz Val( 2p) 1.27177 -0.11353 10 C 1 pz Ryd( 3p) 0.00051 0.90477 11 C 1 dxy Ryd( 3d) 0.00213 2.43542 12 C 1 dxz Ryd( 3d) 0.00064 2.05510 13 C 1 dyz Ryd( 3d) 0.00212 2.48774 14 C 1 dx2y2 Ryd( 3d) 0.00207 2.39931 15 C 1 dz2 Ryd( 3d) 0.00193 2.35746 16 C 2 S Cor( 1S) 1.99954 -11.20256 17 C 2 S Val( 2S) 0.75452 -0.04790 18 C 2 S Ryd( 3S) 0.00548 1.59853 19 C 2 S Ryd( 4S) 0.00039 3.62604 20 C 2 px Val( 2p) 0.77669 0.12927 21 C 2 px Ryd( 3p) 0.01970 0.93079 22 C 2 py Val( 2p) 0.78019 0.13965 23 C 2 py Ryd( 3p) 0.01977 0.95136 24 C 2 pz Val( 2p) 0.65855 0.05175 25 C 2 pz Ryd( 3p) 0.00460 0.81656 26 C 2 dxy Ryd( 3d) 0.00430 3.18471 27 C 2 dxz Ryd( 3d) 0.00193 2.52598 28 C 2 dyz Ryd( 3d) 0.00218 2.56170 29 C 2 dx2y2 Ryd( 3d) 0.00313 2.94746 30 C 2 dz2 Ryd( 3d) 0.00050 2.77437 31 O 3 S Cor( 1S) 1.99979 -20.22260 32 O 3 S Val( 2S) 1.72003 -1.08897 33 O 3 S Ryd( 3S) 0.00061 2.12599 34 O 3 S Ryd( 4S) 0.00010 3.71623 35 O 3 px Val( 2p) 1.87601 -0.37489 36 O 3 px Ryd( 3p) 0.00135 1.53150 37 O 3 py Val( 2p) 1.62668 -0.35427 38 O 3 py Ryd( 3p) 0.00056 1.77795 39 O 3 pz Val( 2p) 1.65295 -0.30501 40 O 3 pz Ryd( 3p) 0.00117 1.35959 41 O 3 dxy Ryd( 3d) 0.00454 2.49879 42 O 3 dxz Ryd( 3d) 0.00041 2.17177 43 O 3 dyz Ryd( 3d) 0.00508 2.21894 44 O 3 dx2y2 Ryd( 3d) 0.00503 2.55967 45 O 3 dz2 Ryd( 3d) 0.00146 2.35796 46 O 4 S Cor( 1S) 1.99979 -20.22217 47 O 4 S Val( 2S) 1.72567 -1.08958 48 O 4 S Ryd( 3S) 0.00059 2.09060 49 O 4 S Ryd( 4S) 0.00009 3.71057 50 O 4 px Val( 2p) 1.62949 -0.34747 51 O 4 px Ryd( 3p) 0.00055 1.72361 52 O 4 py Val( 2p) 1.86226 -0.37026 53 O 4 py Ryd( 3p) 0.00141 1.51874 54 O 4 pz Val( 2p) 1.68033 -0.31064 55 O 4 pz Ryd( 3p) 0.00110 1.36247 56 O 4 dxy Ryd( 3d) 0.00456 2.53047 57 O 4 dxz Ryd( 3d) 0.00475 2.21683 58 O 4 dyz Ryd( 3d) 0.00051 2.17760 59 O 4 dx2y2 Ryd( 3d) 0.00468 2.52636 60 O 4 dz2 Ryd( 3d) 0.00142 2.38244 61 H 5 S Val( 1S) 0.74772 0.18730 62 H 5 S Ryd( 2S) 0.00146 0.78002 63 H 6 S Val( 1S) 0.74772 0.18730 64 H 6 S Ryd( 2S) 0.00146 0.78002 65 Cl 7 S Cor( 1S) 2.00000 -103.40761 66 Cl 7 S Cor( 2S) 1.99984 -11.64863 67 Cl 7 S Val( 3S) 1.84734 -1.18687 68 Cl 7 S Ryd( 4S) 0.00401 0.74559 69 Cl 7 S Ryd( 5S) 0.00001 4.67814 70 Cl 7 px Cor( 2p) 1.99995 -7.99919 71 Cl 7 px Val( 3p) 1.37154 -0.30442 72 Cl 7 px Ryd( 4p) 0.00414 0.65582 73 Cl 7 py Cor( 2p) 1.99999 -7.99834 74 Cl 7 py Val( 3p) 1.93057 -0.43097 75 Cl 7 py Ryd( 4p) 0.00241 0.68823 76 Cl 7 pz Cor( 2p) 1.99999 -7.99830 77 Cl 7 pz Val( 3p) 1.98557 -0.44609 78 Cl 7 pz Ryd( 4p) 0.00242 0.66960 79 Cl 7 dxy Ryd( 3d) 0.00203 1.33304 80 Cl 7 dxz Ryd( 3d) 0.00076 1.26389 81 Cl 7 dyz Ryd( 3d) 0.00013 1.17653 82 Cl 7 dx2y2 Ryd( 3d) 0.00401 1.37945 83 Cl 7 dz2 Ryd( 3d) 0.00173 1.24822 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.50076 1.99912 4.48626 0.01537 6.50076 C 2 0.96854 1.99954 2.96994 0.06197 5.03146 O 3 -0.89575 1.99979 6.87567 0.02030 8.89575 O 4 -0.91721 1.99979 6.89776 0.01966 8.91721 H 5 0.25082 0.00000 0.74772 0.00146 0.74918 H 6 0.25082 0.00000 0.74772 0.00146 0.74918 Cl 7 -0.15646 9.99978 7.13503 0.02165 17.15646 ======================================================================= * Total * -1.00000 17.99802 29.86010 0.14188 48.00000 Natural Population -------------------------------------------------------- Core 17.99802 ( 99.9890% of 18) Valence 29.86010 ( 99.5337% of 30) Natural Minimal Basis 47.85812 ( 99.7044% of 48) Natural Rydberg Basis 0.14188 ( 0.2956% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.16)2p( 3.33)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.75)2p( 2.22)3S( 0.01)3p( 0.04)3d( 0.01) O 3 [core]2S( 1.72)2p( 5.16)3d( 0.02) O 4 [core]2S( 1.73)2p( 5.17)3d( 0.02) H 5 1S( 0.75) H 6 1S( 0.75) Cl 7 [core]3S( 1.85)3p( 5.29)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 47.37453 0.62547 9 7 0 8 1 1 0.40 2(2) 1.90 47.35035 0.64965 9 7 0 8 1 1 0.45 3(3) 1.90 47.37453 0.62547 9 7 0 8 1 1 0.40 4(1) 1.80 47.37453 0.62547 9 7 0 8 1 1 0.40 5(2) 1.80 47.35035 0.64965 9 7 0 8 1 1 0.45 6(3) 1.80 47.37453 0.62547 9 7 0 8 1 1 0.40 7(1) 1.70 47.37453 0.62547 9 7 0 8 1 1 0.40 8(2) 1.70 47.35035 0.64965 9 7 0 8 1 1 0.45 9(3) 1.70 47.37453 0.62547 9 7 0 8 1 1 0.40 10(1) 1.60 47.03833 0.96167 9 6 0 9 0 1 0.45 11(2) 1.60 47.03833 0.96167 9 6 0 9 0 1 0.45 12(1) 1.50 47.03833 0.96167 9 6 0 9 0 1 0.45 13(2) 1.50 47.03833 0.96167 9 6 0 9 0 1 0.45 14(1) 1.90 47.37453 0.62547 9 7 0 8 1 1 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99801 ( 99.989% of 18) Valence Lewis 29.37652 ( 97.922% of 30) ================== ============================ Total Lewis 47.37453 ( 98.697% of 48) ----------------------------------------------------- Valence non-Lewis 0.54526 ( 1.136% of 48) Rydberg non-Lewis 0.08021 ( 0.167% of 48) ================== ============================ Total non-Lewis 0.62547 ( 1.303% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99349) BD ( 1) C 1 - C 2 ( 56.35%) 0.7507* C 1 s( 29.43%)p 2.39( 70.45%)d 0.00( 0.11%) 0.0002 0.5425 -0.0057 0.0018 0.4934 0.0083 -0.6790 -0.0006 0.0000 0.0000 -0.0299 0.0000 0.0000 -0.0093 -0.0125 ( 43.65%) 0.6607* C 2 s( 32.46%)p 2.08( 67.37%)d 0.01( 0.17%) 0.0001 0.5688 0.0326 0.0022 -0.5890 -0.0038 0.5716 -0.0008 0.0000 0.0000 -0.0377 0.0000 0.0000 -0.0004 -0.0164 2. (1.98548) BD ( 1) C 1 - H 5 ( 62.72%) 0.7920* C 1 s( 26.13%)p 2.82( 73.74%)d 0.01( 0.13%) -0.0001 0.5112 0.0003 0.0013 0.0967 -0.0037 0.4783 0.0072 0.7065 -0.0025 0.0023 0.0055 0.0277 -0.0113 0.0201 ( 37.28%) 0.6105* H 5 s(100.00%) 1.0000 0.0029 3. (1.98548) BD ( 1) C 1 - H 6 ( 62.72%) 0.7920* C 1 s( 26.13%)p 2.82( 73.74%)d 0.01( 0.13%) -0.0001 0.5112 0.0003 0.0013 0.0967 -0.0037 0.4783 0.0072 -0.7065 0.0025 0.0023 -0.0055 -0.0277 -0.0113 0.0201 ( 37.28%) 0.6105* H 6 s(100.00%) 1.0000 0.0029 4. (1.99398) BD ( 1) C 1 -Cl 7 ( 41.03%) 0.6405* C 1 s( 18.31%)p 4.44( 81.36%)d 0.02( 0.34%) -0.0001 -0.4278 -0.0042 0.0071 0.8567 0.0005 0.2820 -0.0085 0.0000 0.0000 -0.0278 0.0000 0.0000 -0.0407 0.0304 ( 58.97%) 0.7679*Cl 7 s( 18.66%)p 4.33( 80.81%)d 0.03( 0.53%) 0.0000 -0.0001 -0.4290 0.0510 -0.0008 -0.0001 -0.8618 0.0501 0.0000 -0.2502 0.0166 0.0000 0.0000 0.0000 -0.0339 0.0000 0.0000 -0.0531 0.0362 5. (1.99846) BD ( 1) C 2 - O 3 ( 33.51%) 0.5789* C 2 s( 33.92%)p 1.94( 65.88%)d 0.01( 0.20%) -0.0001 0.5820 -0.0230 -0.0034 -0.2010 -0.0059 -0.7837 -0.0645 0.0000 0.0000 0.0254 0.0000 0.0000 -0.0340 -0.0127 ( 66.49%) 0.8154* O 3 s( 40.47%)p 1.46( 59.11%)d 0.01( 0.42%) 0.0000 0.6361 -0.0061 -0.0023 0.2478 0.0049 0.7277 0.0103 0.0000 0.0000 0.0344 0.0000 0.0000 -0.0459 -0.0299 6. (1.99470) BD ( 2) C 2 - O 3 ( 20.11%) 0.4485* C 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9956 -0.0685 0.0000 -0.0239 -0.0597 0.0000 0.0000 ( 79.89%) 0.8938* O 3 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0031 0.0000 0.0160 0.0544 0.0000 0.0000 7. (1.99579) BD ( 1) C 2 - O 4 ( 33.55%) 0.5792* C 2 s( 33.49%)p 1.98( 66.32%)d 0.01( 0.20%) -0.0001 0.5784 -0.0162 -0.0037 0.7787 0.0643 0.2296 0.0014 0.0000 0.0000 0.0288 0.0000 0.0000 0.0307 -0.0135 ( 66.45%) 0.8152* O 4 s( 39.48%)p 1.52( 60.11%)d 0.01( 0.40%) 0.0000 0.6283 -0.0064 0.0015 -0.7206 -0.0096 -0.2859 -0.0063 0.0000 0.0000 0.0376 0.0000 0.0000 0.0418 -0.0297 8. (1.99912) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 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 9. (1.99954) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 10. (1.99978) 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 11. (1.99979) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1)Cl 7 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 13. (1.99984) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 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 0.0000 0.0000 14. (1.99995) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 15. (1.99999) CR ( 4)Cl 7 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 16. (1.99999) CR ( 5)Cl 7 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 17. (1.97814) LP ( 1) O 3 s( 59.47%)p 0.68( 40.47%)d 0.00( 0.05%) -0.0005 0.7712 0.0026 0.0015 -0.2070 -0.0013 -0.6016 -0.0050 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0157 0.0101 18. (1.91257) LP ( 2) O 3 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0001 0.0016 0.0001 -0.0005 0.9452 -0.0016 -0.3233 0.0022 0.0000 0.0000 0.0365 0.0000 0.0000 0.0268 0.0011 19. (1.97823) LP ( 1) O 4 s( 60.47%)p 0.65( 39.49%)d 0.00( 0.05%) -0.0005 0.7776 0.0026 -0.0011 0.5862 0.0056 0.2263 0.0014 0.0000 0.0000 -0.0133 0.0000 0.0000 -0.0143 0.0098 20. (1.90906) LP ( 2) O 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) -0.0001 0.0045 0.0005 0.0004 -0.3650 0.0035 0.9299 -0.0023 0.0000 0.0000 -0.0340 0.0000 0.0000 0.0293 -0.0018 21. (1.68562) LP ( 3) O 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0068 0.0000 -0.0529 -0.0173 0.0000 0.0000 22. (1.99741) LP ( 1)Cl 7 s( 81.27%)p 0.23( 18.70%)d 0.00( 0.03%) 0.0000 -0.0001 0.9014 0.0137 -0.0003 -0.0001 -0.3936 0.0163 0.0000 -0.1783 0.0047 0.0000 0.0000 0.0000 -0.0083 0.0000 0.0000 -0.0123 0.0093 23. (1.98643) LP ( 2)Cl 7 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 0.9998 0.0192 0.0000 0.0076 0.0024 0.0000 0.0000 24. (1.98168) LP ( 3)Cl 7 s( 0.31%)p99.99( 99.68%)d 0.03( 0.01%) 0.0000 -0.0001 0.0556 0.0037 -0.0001 0.0000 -0.3032 -0.0019 0.0000 0.9511 0.0155 0.0000 0.0000 0.0000 0.0049 0.0000 0.0000 -0.0078 -0.0009 25. (0.00391) RY*( 1) C 1 s( 0.03%)p99.99( 96.88%)d99.99( 3.09%) 0.0000 0.0037 0.0112 -0.0106 0.0114 -0.9466 -0.0068 -0.2695 0.0000 0.0000 0.1601 0.0000 0.0000 0.0401 -0.0608 26. (0.00182) RY*( 2) C 1 s( 9.83%)p 6.94( 68.24%)d 2.23( 21.93%) 0.0000 -0.0073 0.3132 0.0103 0.0084 -0.1813 -0.0208 0.8056 0.0000 0.0000 0.3739 0.0000 0.0000 -0.2498 0.1308 27. (0.00112) RY*( 3) C 1 s( 0.00%)p 1.00( 41.12%)d 1.43( 58.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0139 0.6411 0.0000 0.7190 0.2681 0.0000 0.0000 28. (0.00057) RY*( 4) C 1 s( 23.42%)p 0.46( 10.76%)d 2.81( 65.82%) 0.0000 0.0039 0.4745 0.0955 -0.0464 0.0029 -0.0172 -0.3242 0.0000 0.0000 -0.2720 0.0000 0.0000 -0.7159 0.2678 29. (0.00040) RY*( 5) C 1 s( 41.88%)p 0.07( 2.89%)d 1.32( 55.23%) 0.0000 -0.0022 0.6472 0.0005 0.0096 -0.0926 0.0149 0.1414 0.0000 0.0000 -0.5120 0.0000 0.0000 0.5351 -0.0615 30. (0.00019) RY*( 6) C 1 s( 0.00%)p 1.00( 9.69%)d 9.32( 90.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0377 -0.3089 0.0000 -0.0784 0.9471 0.0000 0.0000 31. (0.00015) RY*( 7) C 1 s( 24.53%)p 0.86( 21.10%)d 2.22( 54.37%) 0.0000 0.0058 0.4922 0.0542 0.0369 0.2478 -0.0016 -0.3850 0.0000 0.0000 0.7024 0.0000 0.0000 0.2123 -0.0730 32. (0.00001) RY*( 8) C 1 s( 99.34%)p 0.00( 0.22%)d 0.00( 0.44%) 33. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 49.36%)d 1.03( 50.64%) 34. (0.00000) RY*(10) C 1 s( 0.97%)p 0.49( 0.47%)d99.99( 98.55%) 35. (0.02644) RY*( 1) C 2 s( 0.38%)p99.99( 98.39%)d 3.23( 1.23%) 0.0000 0.0053 0.0578 0.0213 -0.0492 0.6849 -0.0537 0.7137 0.0000 0.0000 0.0033 0.0000 0.0000 0.1108 -0.0041 36. (0.01496) RY*( 2) C 2 s( 22.27%)p 3.07( 68.34%)d 0.42( 9.39%) 0.0000 0.0443 0.4686 -0.0338 0.0494 -0.6132 -0.0440 0.5504 0.0000 0.0000 -0.3045 0.0000 0.0000 0.0135 -0.0320 37. (0.00585) RY*( 3) C 2 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0639 0.0498 0.0000 0.6666 0.7410 0.0000 0.0000 38. (0.00294) RY*( 4) C 2 s( 23.73%)p 0.02( 0.39%)d 3.20( 75.88%) 0.0000 -0.0044 0.4771 -0.0982 -0.0202 -0.0570 0.0142 0.0088 0.0000 0.0000 0.8701 0.0000 0.0000 0.0391 0.0129 39. (0.00216) RY*( 5) C 2 s( 0.00%)p 1.00( 89.08%)d 0.12( 10.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0689 0.9413 0.0000 -0.2770 0.1800 0.0000 0.0000 40. (0.00206) RY*( 6) C 2 s( 0.27%)p 5.63( 1.51%)d99.99( 98.22%) 0.0000 0.0010 -0.0104 0.0507 -0.0249 -0.0606 -0.0283 -0.1000 0.0000 0.0000 -0.0363 0.0000 0.0000 0.9904 0.0029 41. (0.00064) RY*( 7) C 2 s( 75.49%)p 0.24( 18.10%)d 0.08( 6.41%) 0.0000 -0.0147 0.6203 0.6081 0.0204 0.2750 -0.0178 -0.3234 0.0000 0.0000 -0.2468 0.0000 0.0000 -0.0494 -0.0279 42. (0.00012) RY*( 8) C 2 s( 77.82%)p 0.18( 13.68%)d 0.11( 8.49%) 0.0000 0.0154 -0.4027 0.7847 -0.0089 -0.2608 0.0131 0.2619 0.0000 0.0000 0.2904 0.0000 0.0000 -0.0231 -0.0068 43. (0.00002) RY*( 9) C 2 s( 0.00%)p 1.00( 10.67%)d 8.37( 89.33%) 44. (0.00001) RY*(10) C 2 s( 0.17%)p 0.14( 0.02%)d99.99( 99.80%) 45. (0.00180) RY*( 1) O 3 s( 12.17%)p 6.51( 79.24%)d 0.71( 8.59%) 0.0000 -0.0052 0.3446 -0.0535 0.0065 0.7861 -0.0138 -0.4173 0.0000 0.0000 -0.0227 0.0000 0.0000 -0.2856 -0.0619 46. (0.00114) RY*( 2) O 3 s( 0.00%)p 1.00( 96.65%)d 0.03( 3.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.9830 0.0000 0.0844 -0.1625 0.0000 0.0000 47. (0.00060) RY*( 3) O 3 s( 57.67%)p 0.59( 34.16%)d 0.14( 8.17%) 0.0000 -0.0016 0.7591 -0.0210 0.0055 -0.5464 -0.0050 -0.2074 0.0000 0.0000 0.0061 0.0000 0.0000 -0.2851 0.0187 48. (0.00014) RY*( 4) O 3 s( 28.91%)p 0.44( 12.62%)d 2.02( 58.48%) 0.0000 0.0182 0.0259 0.5367 0.0284 -0.0228 0.0454 -0.3504 0.0000 0.0000 -0.5682 0.0000 0.0000 0.3406 0.3819 49. (0.00008) RY*( 5) O 3 s( 54.59%)p 0.60( 32.92%)d 0.23( 12.49%) 50. (0.00003) RY*( 6) O 3 s( 9.53%)p 0.88( 8.41%)d 8.61( 82.07%) 51. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 52. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 2.95%)d32.87( 97.05%) 53. (0.00001) RY*( 9) O 3 s( 36.13%)p 0.80( 29.02%)d 0.96( 34.85%) 54. (0.00000) RY*(10) O 3 s( 1.06%)p 4.00( 4.25%)d89.02( 94.68%) 55. (0.00173) RY*( 1) O 4 s( 5.04%)p17.40( 87.67%)d 1.45( 7.29%) 0.0000 -0.0069 0.2026 0.0965 0.0163 0.4149 -0.0028 -0.8392 0.0000 0.0000 0.0722 0.0000 0.0000 0.2532 -0.0601 56. (0.00106) RY*( 2) O 4 s( 0.00%)p 1.00( 96.77%)d 0.03( 3.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.9836 0.0000 0.1596 -0.0827 0.0000 0.0000 57. (0.00065) RY*( 3) O 4 s( 71.81%)p 0.28( 19.92%)d 0.12( 8.27%) 0.0000 -0.0022 0.8474 0.0056 0.0065 0.2034 -0.0043 0.3972 0.0000 0.0000 0.0622 0.0000 0.0000 0.2799 -0.0215 58. (0.00011) RY*( 4) O 4 s( 38.11%)p 0.25( 9.40%)d 1.38( 52.49%) 0.0000 -0.0162 -0.1110 0.6070 0.0402 -0.2968 0.0288 0.0592 0.0000 0.0000 0.5975 0.0000 0.0000 0.3010 -0.2781 59. (0.00007) RY*( 5) O 4 s( 38.16%)p 1.21( 46.35%)d 0.41( 15.49%) 60. (0.00003) RY*( 6) O 4 s( 2.68%)p 2.77( 7.41%)d33.59( 89.91%) 61. (0.00001) RY*( 7) O 4 s( 0.00%)p 1.00( 2.84%)d34.21( 97.16%) 62. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 63. (0.00001) RY*( 9) O 4 s( 39.85%)p 0.24( 9.76%)d 1.26( 50.39%) 64. (0.00000) RY*(10) O 4 s( 4.40%)p 4.56( 20.09%)d17.15( 75.51%) 65. (0.00147) RY*( 1) H 5 s(100.00%) -0.0029 1.0000 66. (0.00147) RY*( 1) H 6 s(100.00%) -0.0029 1.0000 67. (0.00277) RY*( 1)Cl 7 s( 10.62%)p 6.60( 70.10%)d 1.82( 19.28%) 0.0000 0.0000 0.0064 0.3245 0.0291 0.0000 0.0333 0.4687 0.0000 0.0170 -0.6928 0.0000 0.0000 0.0000 0.3007 0.0000 0.0000 -0.3198 0.0107 68. (0.00241) RY*( 2)Cl 7 s( 0.00%)p 1.00( 69.49%)d 0.44( 30.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.8335 0.0000 -0.5098 -0.2126 0.0000 0.0000 69. (0.00099) RY*( 3)Cl 7 s( 40.55%)p 1.09( 44.10%)d 0.38( 15.34%) 0.0000 0.0000 0.0129 0.6325 0.0726 0.0000 0.0767 0.4829 0.0000 0.0171 0.4490 0.0000 0.0000 0.0000 -0.3908 0.0000 0.0000 0.0255 0.0071 70. (0.00015) RY*( 4)Cl 7 s( 8.42%)p 4.82( 40.59%)d 6.06( 50.99%) 0.0000 0.0000 -0.0002 0.2862 -0.0480 0.0000 -0.0140 -0.4264 0.0000 0.0049 -0.4732 0.0000 0.0000 0.0000 -0.6190 0.0000 0.0000 0.0914 -0.3440 71. (0.00005) RY*( 5)Cl 7 s( 6.01%)p 0.28( 1.71%)d15.34( 92.28%) 72. (0.00003) RY*( 6)Cl 7 s( 0.00%)p 1.00( 23.27%)d 3.30( 76.73%) 73. (0.00000) RY*( 7)Cl 7 s( 33.34%)p 1.12( 37.50%)d 0.87( 29.16%) 74. (0.00000) RY*( 8)Cl 7 s( 0.00%)p 1.00( 7.25%)d12.79( 92.75%) 75. (0.00000) RY*( 9)Cl 7 s( 99.30%)p 0.01( 0.60%)d 0.00( 0.09%) 76. (0.00000) RY*(10)Cl 7 s( 1.51%)p 4.12( 6.21%)d61.30( 92.29%) 77. (0.09065) BD*( 1) C 1 - C 2 ( 43.65%) 0.6607* C 1 s( 29.43%)p 2.39( 70.45%)d 0.00( 0.11%) -0.0002 -0.5425 0.0057 -0.0018 -0.4934 -0.0083 0.6790 0.0006 0.0000 0.0000 0.0299 0.0000 0.0000 0.0093 0.0125 ( 56.35%) -0.7507* C 2 s( 32.46%)p 2.08( 67.37%)d 0.01( 0.17%) -0.0001 -0.5688 -0.0326 -0.0022 0.5890 0.0038 -0.5716 0.0008 0.0000 0.0000 0.0377 0.0000 0.0000 0.0004 0.0164 78. (0.01214) BD*( 1) C 1 - H 5 ( 37.28%) 0.6105* C 1 s( 26.13%)p 2.82( 73.74%)d 0.01( 0.13%) 0.0001 -0.5112 -0.0003 -0.0013 -0.0967 0.0037 -0.4783 -0.0072 -0.7065 0.0025 -0.0023 -0.0055 -0.0277 0.0113 -0.0201 ( 62.72%) -0.7920* H 5 s(100.00%) -1.0000 -0.0029 79. (0.01214) BD*( 1) C 1 - H 6 ( 37.28%) 0.6105* C 1 s( 26.13%)p 2.82( 73.74%)d 0.01( 0.13%) 0.0001 -0.5112 -0.0003 -0.0013 -0.0967 0.0037 -0.4783 -0.0072 0.7065 -0.0025 -0.0023 0.0055 0.0277 0.0113 -0.0201 ( 62.72%) -0.7920* H 6 s(100.00%) -1.0000 -0.0029 80. (0.02150) BD*( 1) C 1 -Cl 7 ( 58.97%) 0.7679* C 1 s( 18.31%)p 4.44( 81.36%)d 0.02( 0.34%) -0.0001 -0.4278 -0.0042 0.0071 0.8567 0.0005 0.2820 -0.0085 0.0000 0.0000 -0.0278 0.0000 0.0000 -0.0407 0.0304 ( 41.03%) -0.6405*Cl 7 s( 18.66%)p 4.33( 80.81%)d 0.03( 0.53%) 0.0000 -0.0001 -0.4290 0.0510 -0.0008 -0.0001 -0.8618 0.0501 0.0000 -0.2502 0.0166 0.0000 0.0000 0.0000 -0.0339 0.0000 0.0000 -0.0531 0.0362 81. (0.04235) BD*( 1) C 2 - O 3 ( 66.49%) 0.8154* C 2 s( 33.92%)p 1.94( 65.88%)d 0.01( 0.20%) -0.0001 0.5820 -0.0230 -0.0034 -0.2010 -0.0059 -0.7837 -0.0645 0.0000 0.0000 0.0254 0.0000 0.0000 -0.0340 -0.0127 ( 33.51%) -0.5789* O 3 s( 40.47%)p 1.46( 59.11%)d 0.01( 0.42%) 0.0000 0.6361 -0.0061 -0.0023 0.2478 0.0049 0.7277 0.0103 0.0000 0.0000 0.0344 0.0000 0.0000 -0.0459 -0.0299 82. (0.32299) BD*( 2) C 2 - O 3 ( 79.89%) 0.8938* C 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9956 -0.0685 0.0000 -0.0239 -0.0597 0.0000 0.0000 ( 20.11%) -0.4485* O 3 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0031 0.0000 0.0160 0.0544 0.0000 0.0000 83. (0.04349) BD*( 1) C 2 - O 4 ( 66.45%) 0.8152* C 2 s( 33.49%)p 1.98( 66.32%)d 0.01( 0.20%) -0.0001 0.5784 -0.0162 -0.0037 0.7787 0.0643 0.2296 0.0014 0.0000 0.0000 0.0288 0.0000 0.0000 0.0307 -0.0135 ( 33.55%) -0.5792* O 4 s( 39.48%)p 1.52( 60.11%)d 0.01( 0.40%) 0.0000 0.6283 -0.0064 0.0015 -0.7206 -0.0096 -0.2859 -0.0063 0.0000 0.0000 0.0376 0.0000 0.0000 0.0418 -0.0297 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 90.0 312.0 90.0 306.4 5.5 90.0 136.1 4.1 2. BD ( 1) C 1 - H 5 35.8 76.7 35.1 79.2 1.6 -- -- -- 3. BD ( 1) C 1 - H 6 144.2 76.7 144.9 79.2 1.6 -- -- -- 4. BD ( 1) C 1 -Cl 7 90.0 196.4 90.0 197.7 1.3 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 251.6 90.0 256.3 4.7 -- -- -- 6. BD ( 2) C 2 - O 3 90.0 251.6 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - O 4 90.0 21.2 90.0 15.3 5.9 -- -- -- 17. LP ( 1) O 3 -- -- 90.0 251.0 -- -- -- -- 18. LP ( 2) O 3 -- -- 90.0 341.2 -- -- -- -- 19. LP ( 1) O 4 -- -- 90.0 21.0 -- -- -- -- 20. LP ( 2) O 4 -- -- 90.0 111.3 -- -- -- -- 21. LP ( 3) O 4 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2)Cl 7 -- -- 0.0 0.0 -- -- -- -- 24. LP ( 3)Cl 7 -- -- 90.0 107.5 -- -- -- -- 82. BD*( 2) C 2 - O 3 90.0 251.6 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 1.74 2.67 0.061 1. BD ( 1) C 1 - C 2 / 55. RY*( 1) O 4 2.03 2.54 0.064 1. BD ( 1) C 1 - C 2 / 67. RY*( 1)Cl 7 1.01 1.59 0.036 1. BD ( 1) C 1 - C 2 / 78. BD*( 1) C 1 - H 5 0.60 1.54 0.027 1. BD ( 1) C 1 - C 2 / 79. BD*( 1) C 1 - H 6 0.60 1.54 0.027 2. BD ( 1) C 1 - H 5 / 36. RY*( 2) C 2 0.68 1.85 0.032 2. BD ( 1) C 1 - H 5 / 39. RY*( 5) C 2 1.08 1.68 0.038 2. BD ( 1) C 1 - H 5 / 68. RY*( 2)Cl 7 0.90 1.49 0.033 2. BD ( 1) C 1 - H 5 / 80. BD*( 1) C 1 -Cl 7 0.94 1.05 0.028 2. BD ( 1) C 1 - H 5 / 81. BD*( 1) C 2 - O 3 1.95 1.59 0.050 2. BD ( 1) C 1 - H 5 / 82. BD*( 2) C 2 - O 3 4.21 0.91 0.060 3. BD ( 1) C 1 - H 6 / 36. RY*( 2) C 2 0.68 1.85 0.032 3. BD ( 1) C 1 - H 6 / 39. RY*( 5) C 2 1.08 1.68 0.038 3. BD ( 1) C 1 - H 6 / 68. RY*( 2)Cl 7 0.90 1.49 0.033 3. BD ( 1) C 1 - H 6 / 80. BD*( 1) C 1 -Cl 7 0.94 1.05 0.028 3. BD ( 1) C 1 - H 6 / 81. BD*( 1) C 2 - O 3 1.95 1.59 0.050 3. BD ( 1) C 1 - H 6 / 82. BD*( 2) C 2 - O 3 4.21 0.91 0.060 4. BD ( 1) C 1 -Cl 7 / 35. RY*( 1) C 2 1.30 1.83 0.044 4. BD ( 1) C 1 -Cl 7 / 83. BD*( 1) C 2 - O 4 2.04 1.71 0.053 5. BD ( 1) C 2 - O 3 / 25. RY*( 1) C 1 0.65 2.19 0.034 5. BD ( 1) C 2 - O 3 / 35. RY*( 1) C 2 1.21 2.24 0.047 5. BD ( 1) C 2 - O 3 / 83. BD*( 1) C 2 - O 4 0.50 2.13 0.029 6. BD ( 2) C 2 - O 3 / 56. RY*( 2) O 4 1.20 1.88 0.042 6. BD ( 2) C 2 - O 3 / 78. BD*( 1) C 1 - H 5 1.08 1.19 0.032 6. BD ( 2) C 2 - O 3 / 79. BD*( 1) C 1 - H 6 1.08 1.19 0.032 6. BD ( 2) C 2 - O 3 / 82. BD*( 2) C 2 - O 3 1.13 0.67 0.027 7. BD ( 1) C 2 - O 4 / 35. RY*( 1) C 2 1.00 2.22 0.042 7. BD ( 1) C 2 - O 4 / 36. RY*( 2) C 2 0.51 2.39 0.031 7. BD ( 1) C 2 - O 4 / 80. BD*( 1) C 1 -Cl 7 2.49 1.59 0.056 7. BD ( 1) C 2 - O 4 / 81. BD*( 1) C 2 - O 3 0.50 2.12 0.029 8. CR ( 1) C 1 / 36. RY*( 2) C 2 1.40 12.30 0.118 8. CR ( 1) C 1 / 41. RY*( 7) C 2 0.57 12.64 0.076 8. CR ( 1) C 1 / 65. RY*( 1) H 5 0.61 11.94 0.076 8. CR ( 1) C 1 / 66. RY*( 1) H 6 0.61 11.94 0.076 8. CR ( 1) C 1 / 80. BD*( 1) C 1 -Cl 7 2.22 11.51 0.143 8. CR ( 1) C 1 / 81. BD*( 1) C 2 - O 3 0.61 12.04 0.077 9. CR ( 1) C 2 / 26. RY*( 2) C 1 1.04 12.42 0.101 10. CR ( 1) O 3 / 35. RY*( 1) C 2 4.97 21.21 0.292 10. CR ( 1) O 3 / 36. RY*( 2) C 2 1.65 21.37 0.168 10. CR ( 1) O 3 / 83. BD*( 1) C 2 - O 4 0.89 21.09 0.123 11. CR ( 1) O 4 / 35. RY*( 1) C 2 4.36 21.21 0.273 11. CR ( 1) O 4 / 36. RY*( 2) C 2 1.88 21.37 0.180 11. CR ( 1) O 4 / 81. BD*( 1) C 2 - O 3 0.90 21.11 0.125 13. CR ( 2)Cl 7 / 25. RY*( 1) C 1 1.50 12.58 0.123 17. LP ( 1) O 3 / 35. RY*( 1) C 2 14.85 1.88 0.149 17. LP ( 1) O 3 / 36. RY*( 2) C 2 5.31 2.05 0.093 17. LP ( 1) O 3 / 77. BD*( 1) C 1 - C 2 2.44 1.51 0.055 17. LP ( 1) O 3 / 83. BD*( 1) C 2 - O 4 3.24 1.77 0.068 18. LP ( 2) O 3 / 36. RY*( 2) C 2 0.95 1.53 0.035 18. LP ( 2) O 3 / 38. RY*( 4) C 2 1.32 3.34 0.061 18. LP ( 2) O 3 / 40. RY*( 6) C 2 0.68 3.28 0.043 18. LP ( 2) O 3 / 50. RY*( 6) O 3 0.57 2.60 0.035 18. LP ( 2) O 3 / 77. BD*( 1) C 1 - C 2 27.59 0.99 0.147 18. LP ( 2) O 3 / 83. BD*( 1) C 2 - O 4 26.32 1.25 0.164 19. LP ( 1) O 4 / 35. RY*( 1) C 2 12.66 1.89 0.138 19. LP ( 1) O 4 / 36. RY*( 2) C 2 6.10 2.05 0.100 19. LP ( 1) O 4 / 38. RY*( 4) C 2 0.52 3.87 0.040 19. LP ( 1) O 4 / 77. BD*( 1) C 1 - C 2 2.30 1.51 0.053 19. LP ( 1) O 4 / 81. BD*( 1) C 2 - O 3 3.02 1.79 0.066 20. LP ( 2) O 4 / 36. RY*( 2) C 2 0.88 1.52 0.033 20. LP ( 2) O 4 / 38. RY*( 4) C 2 1.01 3.34 0.053 20. LP ( 2) O 4 / 40. RY*( 6) C 2 0.96 3.28 0.051 20. LP ( 2) O 4 / 60. RY*( 6) O 4 0.60 2.58 0.036 20. LP ( 2) O 4 / 77. BD*( 1) C 1 - C 2 22.38 0.98 0.132 20. LP ( 2) O 4 / 80. BD*( 1) C 1 -Cl 7 4.36 0.73 0.051 20. LP ( 2) O 4 / 81. BD*( 1) C 2 - O 3 25.17 1.26 0.161 21. LP ( 3) O 4 / 37. RY*( 3) C 2 4.05 3.05 0.108 21. LP ( 3) O 4 / 43. RY*( 9) C 2 0.91 2.51 0.047 21. LP ( 3) O 4 / 61. RY*( 7) O 4 0.99 2.48 0.048 21. LP ( 3) O 4 / 82. BD*( 2) C 2 - O 3 166.34 0.52 0.264 22. LP ( 1)Cl 7 / 25. RY*( 1) C 1 1.72 2.05 0.053 23. LP ( 2)Cl 7 / 27. RY*( 3) C 1 0.75 2.01 0.035 23. LP ( 2)Cl 7 / 78. BD*( 1) C 1 - H 5 3.57 1.17 0.058 23. LP ( 2)Cl 7 / 79. BD*( 1) C 1 - H 6 3.57 1.17 0.058 24. LP ( 3)Cl 7 / 77. BD*( 1) C 1 - C 2 6.35 1.05 0.074 24. LP ( 3)Cl 7 / 78. BD*( 1) C 1 - H 5 1.04 1.17 0.031 24. LP ( 3)Cl 7 / 79. BD*( 1) C 1 - H 6 1.04 1.17 0.031 24. LP ( 3)Cl 7 / 83. BD*( 1) C 2 - O 4 0.66 1.32 0.026 82. BD*( 2) C 2 - O 3 / 37. RY*( 3) C 2 2.58 2.53 0.178 82. BD*( 2) C 2 - O 3 / 39. RY*( 5) C 2 0.71 0.77 0.052 82. BD*( 2) C 2 - O 3 / 43. RY*( 9) C 2 0.95 1.99 0.097 82. BD*( 2) C 2 - O 3 / 46. RY*( 2) O 3 1.32 1.21 0.088 82. BD*( 2) C 2 - O 3 / 52. RY*( 8) O 3 1.27 1.96 0.111 82. BD*( 2) C 2 - O 3 / 56. RY*( 2) O 4 0.86 1.20 0.071 82. BD*( 2) C 2 - O 3 / 78. BD*( 1) C 1 - H 5 1.55 0.52 0.062 82. BD*( 2) C 2 - O 3 / 79. BD*( 1) C 1 - H 6 1.55 0.52 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2O2Cl) 1. BD ( 1) C 1 - C 2 1.99349 -0.81136 55(v),45(v),67(v),78(g) 79(g) 2. BD ( 1) C 1 - H 5 1.98548 -0.70430 82(v),81(v),39(v),80(g) 68(v),36(v) 3. BD ( 1) C 1 - H 6 1.98548 -0.70430 82(v),81(v),39(v),80(g) 68(v),36(v) 4. BD ( 1) C 1 -Cl 7 1.99398 -0.84393 83(v),35(v) 5. BD ( 1) C 2 - O 3 1.99846 -1.26173 35(g),25(v),83(g) 6. BD ( 2) C 2 - O 3 1.99470 -0.46537 82(g),56(v),78(v),79(v) 7. BD ( 1) C 2 - O 4 1.99579 -1.23825 80(v),35(g),36(g),81(g) 8. CR ( 1) C 1 1.99912 -11.15748 80(g),36(v),81(v),65(v) 66(v),41(v) 9. CR ( 1) C 2 1.99954 -11.20267 26(v) 10. CR ( 1) O 3 1.99978 -20.22416 35(v),36(v),83(v),77(v) 11. CR ( 1) O 4 1.99979 -20.22361 35(v),36(v),81(v) 12. CR ( 1)Cl 7 2.00000 -103.40761 13. CR ( 2)Cl 7 1.99984 -11.64896 25(v) 14. CR ( 3)Cl 7 1.99995 -7.99915 15. CR ( 4)Cl 7 1.99999 -7.99835 16. CR ( 5)Cl 7 1.99999 -7.99832 17. LP ( 1) O 3 1.97814 -0.89967 35(v),36(v),83(v),77(v) 18. LP ( 2) O 3 1.91257 -0.38033 77(v),83(v),38(v),36(v) 40(v),50(g) 19. LP ( 1) O 4 1.97823 -0.90362 35(v),36(v),81(v),77(v) 38(v) 20. LP ( 2) O 4 1.90906 -0.37719 81(v),77(v),80(r),38(v) 40(v),36(v),60(g) 21. LP ( 3) O 4 1.68562 -0.31406 82(v),37(v),61(g),43(v) 22. LP ( 1)Cl 7 1.99741 -1.11353 25(v) 23. LP ( 2)Cl 7 1.98643 -0.44645 78(v),79(v),27(v) 24. LP ( 3)Cl 7 1.98168 -0.44553 77(v),78(v),79(v),83(r) 25. RY*( 1) C 1 0.00391 0.93238 26. RY*( 2) C 1 0.00182 1.21828 27. RY*( 3) C 1 0.00112 1.56847 28. RY*( 4) C 1 0.00057 2.07691 29. RY*( 5) C 1 0.00040 1.98551 30. RY*( 6) C 1 0.00019 2.36819 31. RY*( 7) C 1 0.00015 1.84652 32. RY*( 8) C 1 0.00001 4.59664 33. RY*( 9) C 1 0.00001 1.50331 34. RY*( 10) C 1 0.00000 2.34232 35. RY*( 1) C 2 0.02644 0.98210 36. RY*( 2) C 2 0.01496 1.14683 37. RY*( 3) C 2 0.00585 2.73420 38. RY*( 4) C 2 0.00294 2.96163 39. RY*( 5) C 2 0.00216 0.97580 40. RY*( 6) C 2 0.00206 2.89794 41. RY*( 7) C 2 0.00064 1.47830 42. RY*( 8) C 2 0.00012 3.69728 43. RY*( 9) C 2 0.00002 2.19468 44. RY*( 10) C 2 0.00001 2.78618 45. RY*( 1) O 3 0.00180 1.86344 46. RY*( 2) O 3 0.00114 1.41397 47. RY*( 3) O 3 0.00060 2.23021 48. RY*( 4) O 3 0.00014 2.93870 49. RY*( 5) O 3 0.00008 1.70991 50. RY*( 6) O 3 0.00003 2.21724 51. RY*( 7) O 3 0.00000 2.17374 52. RY*( 8) O 3 0.00000 2.16589 53. RY*( 9) O 3 0.00001 3.40423 54. RY*( 10) O 3 0.00000 2.20407 55. RY*( 1) O 4 0.00173 1.73087 56. RY*( 2) O 4 0.00106 1.41289 57. RY*( 3) O 4 0.00065 2.33352 58. RY*( 4) O 4 0.00011 2.94463 59. RY*( 5) O 4 0.00007 1.52199 60. RY*( 6) O 4 0.00003 2.20683 61. RY*( 7) O 4 0.00001 2.16662 62. RY*( 8) O 4 0.00000 2.18081 63. RY*( 9) O 4 0.00001 3.26408 64. RY*( 10) O 4 0.00000 2.48052 65. RY*( 1) H 5 0.00147 0.77797 66. RY*( 1) H 6 0.00147 0.77797 67. RY*( 1)Cl 7 0.00277 0.77744 68. RY*( 2)Cl 7 0.00241 0.78970 69. RY*( 3)Cl 7 0.00099 0.75075 70. RY*( 4)Cl 7 0.00015 0.98379 71. RY*( 5)Cl 7 0.00005 1.45337 72. RY*( 6)Cl 7 0.00003 1.16751 73. RY*( 7)Cl 7 0.00000 0.86240 74. RY*( 8)Cl 7 0.00000 1.15318 75. RY*( 9)Cl 7 0.00000 4.68081 76. RY*( 10)Cl 7 0.00000 1.20139 77. BD*( 1) C 1 - C 2 0.09065 0.60638 78. BD*( 1) C 1 - H 5 0.01214 0.72853 79. BD*( 1) C 1 - H 6 0.01214 0.72853 80. BD*( 1) C 1 -Cl 7 0.02150 0.34988 81. BD*( 1) C 2 - O 3 0.04235 0.88356 82. BD*( 2) C 2 - O 3 0.32299 0.20839 37(g),78(v),79(v),46(g) 52(g),43(g),56(v),39(g) 83. BD*( 1) C 2 - O 4 0.04349 0.87047 ------------------------------- Total Lewis 47.37453 ( 98.6969%) Valence non-Lewis 0.54526 ( 1.1360%) Rydberg non-Lewis 0.08021 ( 0.1671%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2H2Cl1O2(1-)\ZDANOVSKAIA\24- Mar-2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,So lvent=Water) Geom=Connectivity\\Chloroacetate\\-1,1\C\C,1,1.550518307\ O,2,1.255602268,1,119.6028846\O,2,1.264643255,1,110.7687683,3,180.,0\H ,1,1.090498938,2,109.4622571,3,120.640106,0\H,1,1.090498938,2,109.4622 571,3,-120.640106,0\Cl,1,1.800027581,2,115.5692756,3,0.,0\\Version=EM6 4L-G09RevD.01\State=1-A'\HF=-686.2375145\MP2=-686.9796917\RMSD=4.033e- 09\PG=CS [SG(C2Cl1O2),X(H2)]\\@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 20:58:27 2019.