Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350743/Gau-5578.inp" -scrdir="/scratch/webmo-13362/350743/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5579. 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 20-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; ---------------- Trichloroacetate ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Variables: B1 1.60431 B2 1.2509 B3 1.24829 B4 1.77736 B5 1.7869 B6 1.7869 A1 112.22872 A2 115.47876 A3 113.25997 A4 108.81334 A5 108.81334 D1 180. D2 180. D3 -59.21272 D4 59.21272 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 1.604311 3 8 0 1.157936 0.000000 2.077533 4 8 0 -1.126885 0.000000 2.141295 5 17 0 -1.632898 0.000000 -0.701885 6 17 0 0.865762 1.453063 -0.576249 7 17 0 0.865762 -1.453063 -0.576249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604311 0.000000 3 O 2.378436 1.250901 0.000000 4 O 2.419714 1.248287 2.285710 0.000000 5 Cl 1.777357 2.825756 3.938771 2.887858 0.000000 6 Cl 1.786897 2.759670 3.039625 3.669752 2.893178 7 Cl 1.786897 2.759670 3.039625 3.669752 2.893178 6 7 6 Cl 0.000000 7 Cl 2.906126 0.000000 Stoichiometry C2Cl3O2(1-) Framework group CS[SG(C2ClO2),X(Cl2)] 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 0.148612 0.031871 0.000000 2 6 0 -1.453675 -0.048694 0.000000 3 8 0 -1.868151 -1.228933 0.000000 4 8 0 -2.046571 1.049803 0.000000 5 17 0 0.767611 1.697956 0.000000 6 17 0 0.767611 -0.803861 1.453063 7 17 0 0.767611 -0.803861 -1.453063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5124726 1.4067704 1.2696154 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 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 **** 6 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 **** 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 77 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 525.6349990030 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 0.148612 0.031871 0.000000 2 C 2 1.9255 1.100 -1.453675 -0.048694 0.000000 3 O 3 1.7500 1.100 -1.868151 -1.228933 0.000000 4 O 4 1.7500 1.100 -2.046571 1.049803 0.000000 5 Cl 5 1.9735 1.100 0.767611 1.697956 0.000000 6 Cl 6 1.9735 1.100 0.767611 -0.803861 1.453063 7 Cl 7 1.9735 1.100 0.767611 -0.803861 -1.453063 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 4.83D-03 NBF= 77 40 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 77 40 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') (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') (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'. 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= 3042147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 362 122. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 4.77D-11 for 417 415. Error on total polarization charges = 0.00942 SCF Done: E(RHF) = -1604.01565317 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0008 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: 20 117 NBasis= 117 NAE= 40 NBE= 40 NFC= 19 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4798228140D-01 E2= -0.1417170399D+00 alpha-beta T2 = 0.2441943181D+00 E2= -0.7321346738D+00 beta-beta T2 = 0.4798228140D-01 E2= -0.1417170399D+00 ANorm= 0.1157652314D+01 E2 = -0.1015568754D+01 EUMP2 = -0.16050312219264D+04 ********************************************************************** 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') (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') (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 -- -104.84037-104.84037-104.83741 -20.50551 -20.50058 Alpha occ. eigenvalues -- -11.41607 -11.35956 -10.57435 -10.57434 -10.57138 Alpha occ. eigenvalues -- -8.04368 -8.04367 -8.04073 -8.04011 -8.04011 Alpha occ. eigenvalues -- -8.04000 -8.04000 -8.03721 -8.03703 -1.37685 Alpha occ. eigenvalues -- -1.27841 -1.22256 -1.10106 -1.09793 -0.87639 Alpha occ. eigenvalues -- -0.71380 -0.64849 -0.62453 -0.62357 -0.58420 Alpha occ. eigenvalues -- -0.55093 -0.49837 -0.48815 -0.48645 -0.45807 Alpha occ. eigenvalues -- -0.45210 -0.43865 -0.40452 -0.39316 -0.39260 Alpha virt. eigenvalues -- 0.13643 0.16139 0.19638 0.28369 0.35818 Alpha virt. eigenvalues -- 0.45148 0.50263 0.50664 0.53973 0.56691 Alpha virt. eigenvalues -- 0.61150 0.62257 0.63156 0.64748 0.66667 Alpha virt. eigenvalues -- 0.68649 0.70279 0.70409 0.73192 0.79641 Alpha virt. eigenvalues -- 0.83042 0.83674 0.85691 0.87727 0.94685 Alpha virt. eigenvalues -- 1.00406 1.07914 1.08864 1.13050 1.13054 Alpha virt. eigenvalues -- 1.14301 1.14579 1.15028 1.15563 1.18167 Alpha virt. eigenvalues -- 1.19103 1.23500 1.27298 1.31711 1.33357 Alpha virt. eigenvalues -- 1.35696 1.37674 1.37775 1.42639 1.47257 Alpha virt. eigenvalues -- 1.51024 1.55170 1.60145 1.74264 1.82644 Alpha virt. eigenvalues -- 1.84717 1.99659 2.00361 2.10980 2.12598 Alpha virt. eigenvalues -- 2.15970 2.17919 2.25344 2.29602 2.31853 Alpha virt. eigenvalues -- 2.40072 2.45107 2.47670 2.75925 2.76293 Alpha virt. eigenvalues -- 3.09907 3.17448 3.26818 3.32486 3.49555 Alpha virt. eigenvalues -- 4.28454 4.40887 4.71912 4.72218 4.72878 Alpha virt. eigenvalues -- 4.75194 4.85114 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.84037-104.84037-104.83741 -20.50551 -20.50058 1 1 C 1S 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 2 2S 0.00000 0.00000 0.00001 -0.00001 0.00000 3 2PX 0.00000 0.00002 0.00001 0.00003 0.00004 4 2PY 0.00000 -0.00003 0.00004 -0.00002 0.00001 5 2PZ 0.00006 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00034 0.00020 0.00012 0.00012 7 3PX 0.00000 -0.00001 0.00001 0.00007 0.00010 8 3PY 0.00000 0.00005 0.00001 0.00008 0.00004 9 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00004 -0.00002 -0.00006 -0.00007 11 4YY 0.00000 -0.00005 -0.00005 -0.00001 -0.00003 12 4ZZ 0.00000 -0.00006 -0.00002 -0.00002 -0.00002 13 4XY 0.00000 0.00000 -0.00001 0.00004 -0.00004 14 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 17 2S 0.00000 0.00004 0.00002 0.00051 0.00051 18 2PX 0.00000 -0.00001 0.00000 -0.00001 -0.00001 19 2PY 0.00000 -0.00001 -0.00001 0.00010 -0.00011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.00020 -0.00013 -0.00045 -0.00034 22 3PX 0.00000 -0.00002 -0.00001 0.00024 0.00026 23 3PY 0.00000 -0.00024 -0.00013 -0.00014 0.00005 24 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00003 -0.00002 -0.00017 -0.00010 26 4YY 0.00000 -0.00001 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89 4S 0.57464 90 4PX 0.60070 91 4PY 0.55333 92 4PZ 0.34501 93 5XX 0.00231 94 5YY 0.00369 95 5ZZ 0.01548 96 5XY 0.00274 97 5XZ 0.00678 98 5YZ 0.01108 99 7 Cl 1S 1.99890 100 2S 1.99843 101 2PX 1.99452 102 2PY 1.99414 103 2PZ 1.99244 104 3S 1.35713 105 3PX 1.27318 106 3PY 1.23178 107 3PZ 1.04539 108 4S 0.57464 109 4PX 0.60070 110 4PY 0.55333 111 4PZ 0.34501 112 5XX 0.00231 113 5YY 0.00369 114 5ZZ 0.01548 115 5XY 0.00274 116 5XZ 0.00678 117 5YZ 0.01108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.895606 0.200188 -0.136648 -0.118975 0.170105 0.173426 2 C 0.200188 4.075141 0.506694 0.534882 -0.041311 -0.044241 3 O -0.136648 0.506694 8.430229 -0.076045 0.003182 0.006226 4 O -0.118975 0.534882 -0.076045 8.374026 0.006736 0.002413 5 Cl 0.170105 -0.041311 0.003182 0.006736 16.998230 -0.074927 6 Cl 0.173426 -0.044241 0.006226 0.002413 -0.074927 17.014535 7 Cl 0.173426 -0.044241 0.006226 0.002413 -0.074927 -0.075755 7 1 C 0.173426 2 C -0.044241 3 O 0.006226 4 O 0.002413 5 Cl -0.074927 6 Cl -0.075755 7 Cl 17.014535 Mulliken charges: 1 1 C -0.357127 2 C 0.812887 3 O -0.739864 4 O -0.725451 5 Cl 0.012911 6 Cl -0.001678 7 Cl -0.001678 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.357127 2 C 0.812887 3 O -0.739864 4 O -0.725451 5 Cl 0.012911 6 Cl -0.001678 7 Cl -0.001678 Electronic spatial extent (au): = 1117.1281 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3804 Y= 0.5183 Z= 0.0000 Tot= 7.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.7827 YY= -71.5865 ZZ= -62.0501 XY= -0.5681 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9763 YY= 0.2199 ZZ= 9.7563 XY= -0.5681 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.4453 YYY= 4.6983 ZZZ= 0.0000 XYY= 18.0077 XXY= -0.3215 XXZ= 0.0000 XZZ= -0.2824 YZZ= -2.2388 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.2578 YYYY= -475.2229 ZZZZ= -373.2968 XXXY= -3.9625 XXXZ= 0.0000 YYYX= -4.7817 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -199.8436 XXZZ= -150.4127 YYZZ= -140.0232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.9584 N-N= 5.256349990030D+02 E-N=-4.879940644252D+03 KE= 1.602754697456D+03 Symmetry A' KE= 1.088050645614D+03 Symmetry A" KE= 5.147040518423D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.840371 136.944192 2 O -104.840370 136.944417 3 O -104.837410 136.944297 4 O -20.505510 29.148604 5 O -20.500583 29.148669 6 O -11.416073 16.021445 7 O -11.359564 16.015186 8 O -10.574351 21.873949 9 O -10.574338 21.874206 10 O -10.571378 21.873954 11 O -8.043683 20.610986 12 O -8.043673 20.612828 13 O -8.040732 20.611202 14 O -8.040112 20.641261 15 O -8.040110 20.641044 16 O -8.040005 20.641630 17 O -8.040005 20.641577 18 O -8.037213 20.641301 19 O -8.037033 20.641772 20 O -1.376850 2.455364 21 O -1.278413 2.751246 22 O -1.222561 2.276013 23 O -1.101057 2.911746 24 O -1.097933 2.932166 25 O -0.876394 2.246763 26 O -0.713800 2.241651 27 O -0.648487 2.046990 28 O -0.624532 2.090480 29 O -0.623570 1.891936 30 O -0.584203 2.262854 31 O -0.550935 1.801097 32 O -0.498368 2.201009 33 O -0.488146 2.226945 34 O -0.486448 2.250700 35 O -0.458068 2.367719 36 O -0.452103 2.425080 37 O -0.438648 2.508464 38 O -0.404521 2.507345 39 O -0.393162 2.277394 40 O -0.392604 2.231867 41 V 0.136433 2.149248 42 V 0.161385 1.941068 43 V 0.196382 1.871224 44 V 0.283692 1.863213 45 V 0.358181 1.912137 46 V 0.451482 2.023021 47 V 0.502628 2.065723 48 V 0.506639 1.890268 49 V 0.539729 2.404415 50 V 0.566914 2.416381 51 V 0.611500 2.923513 52 V 0.622575 2.695295 53 V 0.631557 3.014779 54 V 0.647485 2.907195 55 V 0.666669 2.726075 56 V 0.686490 2.599022 57 V 0.702791 2.567687 58 V 0.704088 2.203236 59 V 0.731920 2.095346 60 V 0.796406 2.729419 61 V 0.830421 2.219393 62 V 0.836740 2.511120 63 V 0.856908 2.593416 64 V 0.877272 2.890306 65 V 0.946847 3.020861 66 V 1.004062 2.448776 67 V 1.079137 2.569697 68 V 1.088643 2.754733 69 V 1.130499 2.731801 70 V 1.130542 2.642029 71 V 1.143007 2.719848 72 V 1.145792 2.660076 73 V 1.150278 2.769619 74 V 1.155635 2.715042 75 V 1.181666 2.744604 76 V 1.191034 2.689136 77 V 1.235003 2.750254 78 V 1.272977 3.284364 79 V 1.317109 2.892641 80 V 1.333571 3.204144 81 V 1.356958 3.106254 82 V 1.376743 3.188111 83 V 1.377749 3.264889 84 V 1.426389 3.371658 85 V 1.472571 3.309862 86 V 1.510240 2.925886 87 V 1.551696 3.226122 88 V 1.601454 2.752105 89 V 1.742645 2.800852 90 V 1.826443 2.924864 91 V 1.847170 2.799442 92 V 1.996586 3.512081 93 V 2.003615 3.433016 94 V 2.109802 2.939372 95 V 2.125981 2.963828 96 V 2.159702 2.857974 97 V 2.179192 3.316540 98 V 2.253441 3.282900 99 V 2.296019 3.291486 100 V 2.318526 3.378186 101 V 2.400717 3.842006 102 V 2.451071 3.855515 103 V 2.476699 3.833517 104 V 2.759253 4.090369 105 V 2.762932 3.651374 106 V 3.099067 3.971050 107 V 3.174483 4.805934 108 V 3.268183 4.600550 109 V 3.324858 5.179192 110 V 3.495554 5.123743 111 V 4.284542 10.712073 112 V 4.408866 11.215709 113 V 4.719120 14.793210 114 V 4.722181 12.862901 115 V 4.728785 13.318378 116 V 4.751941 13.218327 117 V 4.851136 11.006755 Total kinetic energy from orbitals= 1.602754697456D+03 ******************************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: Trichloroacetate Storage needed: 41655 in NPA, 55175 in NBO ( 33554117 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -11.33323 2 C 1 S Val( 2S) 1.16770 -0.52901 3 C 1 S Ryd( 3S) 0.00133 1.47013 4 C 1 S Ryd( 4S) 0.00009 4.39989 5 C 1 px Val( 2p) 1.16072 -0.25083 6 C 1 px Ryd( 3p) 0.00727 0.88858 7 C 1 py Val( 2p) 0.91820 -0.22299 8 C 1 py Ryd( 3p) 0.01023 1.02822 9 C 1 pz Val( 2p) 0.92354 -0.23076 10 C 1 pz Ryd( 3p) 0.00720 0.95369 11 C 1 dxy Ryd( 3d) 0.00266 2.29113 12 C 1 dxz Ryd( 3d) 0.00280 2.07171 13 C 1 dyz Ryd( 3d) 0.00418 2.12876 14 C 1 dx2y2 Ryd( 3d) 0.00325 2.36506 15 C 1 dz2 Ryd( 3d) 0.00376 2.21810 16 C 2 S Cor( 1S) 1.99938 -11.23329 17 C 2 S Val( 2S) 0.73038 -0.06394 18 C 2 S Ryd( 3S) 0.00661 1.37885 19 C 2 S Ryd( 4S) 0.00056 3.82193 20 C 2 px Val( 2p) 0.82386 0.04503 21 C 2 px Ryd( 3p) 0.01161 0.89050 22 C 2 py Val( 2p) 0.71823 0.16573 23 C 2 py Ryd( 3p) 0.03115 0.96825 24 C 2 pz Val( 2p) 0.68824 0.01623 25 C 2 pz Ryd( 3p) 0.00486 0.81216 26 C 2 dxy Ryd( 3d) 0.00328 2.92633 27 C 2 dxz Ryd( 3d) 0.00038 2.30340 28 C 2 dyz Ryd( 3d) 0.00383 2.75444 29 C 2 dx2y2 Ryd( 3d) 0.00441 3.16678 30 C 2 dz2 Ryd( 3d) 0.00062 2.71974 31 O 3 S Cor( 1S) 1.99978 -20.24063 32 O 3 S Val( 2S) 1.71862 -1.10704 33 O 3 S Ryd( 3S) 0.00101 2.10309 34 O 3 S Ryd( 4S) 0.00011 3.78345 35 O 3 px Val( 2p) 1.85813 -0.39002 36 O 3 px Ryd( 3p) 0.00178 1.51229 37 O 3 py Val( 2p) 1.61902 -0.37064 38 O 3 py Ryd( 3p) 0.00050 1.72617 39 O 3 pz Val( 2p) 1.65747 -0.32484 40 O 3 pz Ryd( 3p) 0.00133 1.35016 41 O 3 dxy Ryd( 3d) 0.00490 2.45675 42 O 3 dxz Ryd( 3d) 0.00094 2.15368 43 O 3 dyz Ryd( 3d) 0.00495 2.20994 44 O 3 dx2y2 Ryd( 3d) 0.00503 2.57476 45 O 3 dz2 Ryd( 3d) 0.00150 2.36944 46 O 4 S Cor( 1S) 1.99978 -20.24418 47 O 4 S Val( 2S) 1.71694 -1.10930 48 O 4 S Ryd( 3S) 0.00099 2.07450 49 O 4 S Ryd( 4S) 0.00013 3.80254 50 O 4 px Val( 2p) 1.82300 -0.39053 51 O 4 px Ryd( 3p) 0.00141 1.55402 52 O 4 py Val( 2p) 1.65955 -0.37906 53 O 4 py Ryd( 3p) 0.00069 1.69160 54 O 4 pz Val( 2p) 1.63588 -0.32123 55 O 4 pz Ryd( 3p) 0.00132 1.34967 56 O 4 dxy Ryd( 3d) 0.00525 2.56603 57 O 4 dxz Ryd( 3d) 0.00170 2.15367 58 O 4 dyz Ryd( 3d) 0.00428 2.20027 59 O 4 dx2y2 Ryd( 3d) 0.00481 2.46051 60 O 4 dz2 Ryd( 3d) 0.00149 2.35332 61 Cl 5 S Cor( 1S) 2.00000 -103.32782 62 Cl 5 S Cor( 2S) 1.99971 -11.73343 63 Cl 5 S Val( 3S) 1.83401 -1.24972 64 Cl 5 S Ryd( 4S) 0.00562 0.72863 65 Cl 5 S Ryd( 5S) 0.00002 4.67536 66 Cl 5 px Cor( 2p) 1.99998 -8.03210 67 Cl 5 px Val( 3p) 1.87691 -0.44504 68 Cl 5 px Ryd( 4p) 0.00309 0.69700 69 Cl 5 py Cor( 2p) 1.99990 -8.03299 70 Cl 5 py Val( 3p) 1.30601 -0.32009 71 Cl 5 py Ryd( 4p) 0.00515 0.62734 72 Cl 5 pz Cor( 2p) 1.99999 -8.03217 73 Cl 5 pz Val( 3p) 1.96091 -0.46812 74 Cl 5 pz Ryd( 4p) 0.00315 0.66831 75 Cl 5 dxy Ryd( 3d) 0.00303 1.33282 76 Cl 5 dxz Ryd( 3d) 0.00009 1.16541 77 Cl 5 dyz Ryd( 3d) 0.00075 1.23913 78 Cl 5 dx2y2 Ryd( 3d) 0.00397 1.34860 79 Cl 5 dz2 Ryd( 3d) 0.00216 1.22349 80 Cl 6 S Cor( 1S) 2.00000 -103.33431 81 Cl 6 S Cor( 2S) 1.99972 -11.73590 82 Cl 6 S Val( 3S) 1.83993 -1.25592 83 Cl 6 S Ryd( 4S) 0.00524 0.70730 84 Cl 6 S Ryd( 5S) 0.00002 4.66643 85 Cl 6 px Cor( 2p) 1.99998 -8.03526 86 Cl 6 px Val( 3p) 1.88164 -0.45076 87 Cl 6 px Ryd( 4p) 0.00315 0.68045 88 Cl 6 py Cor( 2p) 1.99997 -8.03543 89 Cl 6 py Val( 3p) 1.80160 -0.43463 90 Cl 6 py Ryd( 4p) 0.00334 0.66230 91 Cl 6 pz Cor( 2p) 1.99992 -8.03591 92 Cl 6 pz Val( 3p) 1.46287 -0.35854 93 Cl 6 pz Ryd( 4p) 0.00447 0.63924 94 Cl 6 dxy Ryd( 3d) 0.00091 1.19875 95 Cl 6 dxz Ryd( 3d) 0.00222 1.28459 96 Cl 6 dyz Ryd( 3d) 0.00390 1.30306 97 Cl 6 dx2y2 Ryd( 3d) 0.00041 1.19067 98 Cl 6 dz2 Ryd( 3d) 0.00256 1.33261 99 Cl 7 S Cor( 1S) 2.00000 -103.33431 100 Cl 7 S Cor( 2S) 1.99972 -11.73590 101 Cl 7 S Val( 3S) 1.83993 -1.25592 102 Cl 7 S Ryd( 4S) 0.00524 0.70730 103 Cl 7 S Ryd( 5S) 0.00002 4.66643 104 Cl 7 px Cor( 2p) 1.99998 -8.03526 105 Cl 7 px Val( 3p) 1.88164 -0.45076 106 Cl 7 px Ryd( 4p) 0.00315 0.68045 107 Cl 7 py Cor( 2p) 1.99997 -8.03543 108 Cl 7 py Val( 3p) 1.80160 -0.43463 109 Cl 7 py Ryd( 4p) 0.00334 0.66230 110 Cl 7 pz Cor( 2p) 1.99992 -8.03591 111 Cl 7 pz Val( 3p) 1.46287 -0.35854 112 Cl 7 pz Ryd( 4p) 0.00447 0.63924 113 Cl 7 dxy Ryd( 3d) 0.00091 1.19875 114 Cl 7 dxz Ryd( 3d) 0.00222 1.28459 115 Cl 7 dyz Ryd( 3d) 0.00390 1.30306 116 Cl 7 dx2y2 Ryd( 3d) 0.00041 1.19067 117 Cl 7 dz2 Ryd( 3d) 0.00256 1.33261 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.21218 1.99925 4.17016 0.04277 6.21218 C 2 0.97259 1.99938 2.96070 0.06732 5.02741 O 3 -0.87507 1.99978 6.85324 0.02204 8.87507 O 4 -0.85721 1.99978 6.83537 0.02207 8.85721 Cl 5 -0.00445 9.99958 6.97784 0.02703 17.00445 Cl 6 -0.01184 9.99959 6.98603 0.02621 17.01184 Cl 7 -0.01184 9.99959 6.98603 0.02621 17.01184 ======================================================================= * Total * -1.00000 37.99696 41.76938 0.23367 80.00000 Natural Population -------------------------------------------------------- Core 37.99696 ( 99.9920% of 38) Valence 41.76938 ( 99.4509% of 42) Natural Minimal Basis 79.76633 ( 99.7079% of 80) Natural Rydberg Basis 0.23367 ( 0.2921% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.17)2p( 3.00)3p( 0.02)3d( 0.02) C 2 [core]2S( 0.73)2p( 2.23)3S( 0.01)3p( 0.05)3d( 0.01) O 3 [core]2S( 1.72)2p( 5.13)3d( 0.02) O 4 [core]2S( 1.72)2p( 5.12)3d( 0.02) Cl 5 [core]3S( 1.83)3p( 5.14)4S( 0.01)3d( 0.01)4p( 0.01) Cl 6 [core]3S( 1.84)3p( 5.15)4S( 0.01)3d( 0.01)4p( 0.01) Cl 7 [core]3S( 1.84)3p( 5.15)4S( 0.01)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 78.54491 1.45509 19 9 0 12 5 4 0.17 2(2) 1.90 76.60126 3.39874 19 10 0 11 6 5 0.06 3(3) 1.90 76.60126 3.39874 19 10 0 11 6 5 0.06 4(4) 1.90 77.64879 2.35121 19 10 0 11 5 4 0.47 5(5) 1.90 78.54491 1.45509 19 9 0 12 5 4 0.17 6(6) 1.90 76.60126 3.39874 19 10 0 11 6 5 0.06 7(7) 1.90 76.60126 3.39874 19 10 0 11 6 5 0.06 8(8) 1.90 77.64879 2.35121 19 10 0 11 5 4 0.47 9(9) 1.90 78.54491 1.45509 19 9 0 12 5 4 0.17 10(1) 1.80 79.12107 0.87893 19 7 0 14 1 2 0.44 11(2) 1.80 79.10373 0.89627 19 7 0 14 1 2 0.47 12(3) 1.80 79.12107 0.87893 19 7 0 14 1 2 0.44 13(1) 1.70 79.12107 0.87893 19 7 0 14 1 2 0.44 14(2) 1.70 79.10373 0.89627 19 7 0 14 1 2 0.47 15(3) 1.70 79.12107 0.87893 19 7 0 14 1 2 0.44 16(1) 1.60 78.77173 1.22827 19 6 0 15 0 2 0.47 17(2) 1.60 78.77173 1.22827 19 6 0 15 0 2 0.47 18(1) 1.50 78.77173 1.22827 19 6 0 15 0 2 0.47 19(2) 1.50 78.77173 1.22827 19 6 0 15 0 2 0.47 20(1) 1.80 79.12107 0.87893 19 7 0 14 1 2 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 37.99695 ( 99.992% of 38) Valence Lewis 41.12412 ( 97.915% of 42) ================== ============================ Total Lewis 79.12107 ( 98.901% of 80) ----------------------------------------------------- Valence non-Lewis 0.74834 ( 0.935% of 80) Rydberg non-Lewis 0.13060 ( 0.163% of 80) ================== ============================ Total non-Lewis 0.87893 ( 1.099% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99006) BD ( 1) C 1 - C 2 ( 60.47%) 0.7776* C 1 s( 33.49%)p 1.98( 66.40%)d 0.00( 0.10%) 0.0002 0.5787 -0.0024 0.0058 -0.8146 -0.0159 -0.0144 0.0010 0.0000 0.0000 0.0021 0.0000 0.0000 0.0292 -0.0138 ( 39.53%) 0.6288* C 2 s( 28.33%)p 2.52( 71.48%)d 0.01( 0.19%) 0.0001 0.5318 0.0214 -0.0045 0.8432 -0.0080 0.0609 0.0050 0.0000 0.0000 0.0051 0.0000 0.0000 0.0390 -0.0193 2. (1.98846) BD ( 1) C 1 -Cl 5 ( 47.45%) 0.6889* C 1 s( 22.95%)p 3.34( 76.70%)d 0.02( 0.35%) 0.0000 0.4790 -0.0024 -0.0028 0.3252 0.0074 0.8131 0.0027 0.0000 0.0000 0.0363 0.0000 0.0000 -0.0344 -0.0320 ( 52.55%) 0.7249*Cl 5 s( 17.62%)p 4.64( 81.71%)d 0.04( 0.67%) 0.0000 0.0001 0.4147 -0.0650 0.0012 0.0000 -0.3124 0.0169 -0.0001 -0.8460 0.0590 0.0000 0.0000 0.0000 0.0439 0.0000 0.0000 -0.0558 -0.0411 3. (1.98716) BD ( 1) C 1 -Cl 6 ( 47.24%) 0.6873* C 1 s( 21.78%)p 3.57( 77.86%)d 0.02( 0.36%) 0.0000 0.4667 0.0030 -0.0022 0.3380 0.0102 -0.4084 0.0014 0.7053 0.0047 -0.0184 0.0321 -0.0386 -0.0013 0.0268 ( 52.76%) 0.7264*Cl 6 s( 17.05%)p 4.82( 82.27%)d 0.04( 0.68%) 0.0000 0.0001 0.4083 -0.0620 0.0012 0.0000 -0.3079 0.0154 0.0001 0.4215 -0.0283 -0.0001 -0.7394 0.0499 -0.0223 0.0378 -0.0554 -0.0083 0.0416 4. (1.98716) BD ( 1) C 1 -Cl 7 ( 47.24%) 0.6873* C 1 s( 21.78%)p 3.57( 77.86%)d 0.02( 0.36%) 0.0000 0.4667 0.0030 -0.0022 0.3380 0.0102 -0.4084 0.0014 -0.7053 -0.0047 -0.0184 -0.0321 0.0386 -0.0013 0.0268 ( 52.76%) 0.7264*Cl 7 s( 17.05%)p 4.82( 82.27%)d 0.04( 0.68%) 0.0000 0.0001 0.4083 -0.0620 0.0012 0.0000 -0.3079 0.0154 0.0001 0.4215 -0.0283 0.0001 0.7394 -0.0499 -0.0223 -0.0378 0.0554 -0.0083 0.0416 5. (1.99603) BD ( 1) C 2 - O 3 ( 33.90%) 0.5822* C 2 s( 35.50%)p 1.81( 64.31%)d 0.01( 0.19%) -0.0003 0.5957 -0.0125 -0.0008 -0.3215 -0.0442 -0.7315 -0.0520 0.0000 0.0000 0.0247 0.0000 0.0000 -0.0331 -0.0126 ( 66.10%) 0.8130* O 3 s( 39.91%)p 1.50( 59.68%)d 0.01( 0.42%) 0.0000 0.6317 -0.0052 -0.0006 0.2566 0.0010 0.7286 0.0109 0.0000 0.0000 0.0366 0.0000 0.0000 -0.0434 -0.0306 6. (1.99674) BD ( 1) C 2 - O 4 ( 33.83%) 0.5816* C 2 s( 35.81%)p 1.79( 64.00%)d 0.01( 0.19%) -0.0002 0.5982 -0.0158 -0.0009 -0.4253 -0.0491 0.6742 0.0459 0.0000 0.0000 -0.0346 0.0000 0.0000 -0.0237 -0.0122 ( 66.17%) 0.8135* O 4 s( 40.31%)p 1.47( 59.28%)d 0.01( 0.42%) 0.0000 0.6348 -0.0056 -0.0004 0.3683 0.0036 -0.6760 -0.0105 0.0000 0.0000 -0.0484 0.0000 0.0000 -0.0305 -0.0304 7. (1.99123) BD ( 2) C 2 - O 4 ( 21.14%) 0.4598* C 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0542 0.0000 -0.0250 0.0585 0.0000 0.0000 ( 78.86%) 0.8880* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0023 0.0000 0.0308 -0.0506 0.0000 0.0000 8. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 9. (1.99939) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99978) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99978) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1)Cl 5 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. (1.99971) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99998) CR ( 3)Cl 5 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99990) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 5)Cl 5 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1)Cl 6 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 18. (1.99972) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99998) CR ( 3)Cl 6 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99992) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (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 23. (1.99972) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99998) CR ( 3)Cl 7 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99997) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99992) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.97625) LP ( 1) O 3 s( 60.00%)p 0.67( 39.95%)d 0.00( 0.05%) -0.0005 0.7746 0.0019 0.0000 -0.1848 -0.0028 -0.6044 -0.0056 0.0000 0.0000 -0.0117 0.0000 0.0000 0.0166 0.0101 28. (1.89783) LP ( 2) O 3 s( 0.04%)p99.99( 99.73%)d 5.50( 0.23%) 0.0001 0.0205 -0.0009 0.0009 -0.9474 0.0039 0.3158 0.0015 0.0000 0.0000 -0.0367 0.0000 0.0000 -0.0312 0.0017 29. (1.66338) LP ( 3) O 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0071 0.0000 0.0234 0.0544 0.0000 0.0000 30. (1.97628) LP ( 1) O 4 s( 59.57%)p 0.68( 40.38%)d 0.00( 0.05%) -0.0005 0.7718 0.0022 -0.0002 -0.2731 -0.0032 0.5737 0.0049 0.0000 0.0000 0.0162 0.0000 0.0000 0.0128 0.0102 31. (1.89941) LP ( 2) O 4 s( 0.07%)p99.99( 99.69%)d 3.24( 0.23%) 0.0001 0.0268 0.0008 0.0015 -0.8871 0.0031 -0.4582 -0.0003 0.0000 0.0000 0.0257 0.0000 0.0000 -0.0409 0.0014 32. (1.99274) LP ( 1)Cl 5 s( 81.30%)p 0.23( 18.66%)d 0.00( 0.04%) 0.0000 -0.0003 0.9015 0.0151 -0.0005 0.0001 0.2674 -0.0034 0.0002 0.3386 -0.0204 0.0000 0.0000 0.0000 -0.0118 0.0000 0.0000 0.0119 0.0101 33. (1.96742) LP ( 2)Cl 5 s( 1.47%)p66.82( 98.51%)d 0.01( 0.01%) 0.0000 -0.0001 0.1214 -0.0022 0.0000 0.0001 -0.9101 -0.0151 0.0001 0.3957 0.0052 0.0000 0.0000 0.0000 0.0094 0.0000 0.0000 0.0067 0.0039 34. (1.96203) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0197 0.0000 -0.0050 -0.0125 0.0000 0.0000 35. (1.99314) LP ( 1)Cl 6 s( 81.49%)p 0.23( 18.47%)d 0.00( 0.04%) 0.0000 -0.0003 0.9026 0.0139 -0.0005 0.0001 0.2760 -0.0031 -0.0001 -0.1634 0.0101 0.0002 0.2854 -0.0174 0.0057 -0.0102 0.0123 0.0012 -0.0090 36. (1.96968) LP ( 2)Cl 6 s( 1.66%)p59.30( 98.33%)d 0.01( 0.01%) 0.0000 -0.0001 0.1288 -0.0006 -0.0001 0.0001 -0.8702 -0.0159 0.0000 -0.4385 -0.0060 0.0001 0.1832 0.0014 -0.0032 0.0066 0.0074 0.0050 -0.0030 37. (1.96315) LP ( 3)Cl 6 s( 0.16%)p99.99( 99.83%)d 0.11( 0.02%) 0.0000 0.0000 0.0396 0.0021 0.0002 0.0000 -0.2638 -0.0061 -0.0001 0.7747 0.0145 0.0000 0.5729 0.0086 -0.0057 -0.0009 -0.0035 -0.0039 -0.0107 38. (1.99314) LP ( 1)Cl 7 s( 81.49%)p 0.23( 18.47%)d 0.00( 0.04%) 0.0000 -0.0003 0.9026 0.0139 -0.0005 0.0001 0.2760 -0.0031 -0.0001 -0.1634 0.0101 -0.0002 -0.2854 0.0174 0.0057 0.0102 -0.0123 0.0012 -0.0090 39. (1.96968) LP ( 2)Cl 7 s( 1.66%)p59.30( 98.33%)d 0.01( 0.01%) 0.0000 -0.0001 0.1288 -0.0006 -0.0001 0.0001 -0.8702 -0.0159 0.0000 -0.4385 -0.0060 -0.0001 -0.1832 -0.0014 -0.0032 -0.0066 -0.0074 0.0050 -0.0030 40. (1.96315) LP ( 3)Cl 7 s( 0.16%)p99.99( 99.83%)d 0.11( 0.02%) 0.0000 0.0000 0.0396 0.0021 0.0002 0.0000 -0.2638 -0.0061 -0.0001 0.7747 0.0145 0.0000 -0.5729 -0.0086 -0.0057 0.0009 0.0035 -0.0039 -0.0107 41. (0.01117) RY*( 1) C 1 s( 0.04%)p99.99( 90.56%)d99.99( 9.41%) 0.0000 0.0030 0.0179 0.0072 0.0030 -0.0469 0.0212 -0.9502 0.0000 0.0000 -0.0903 0.0000 0.0000 0.1617 0.2444 42. (0.00860) RY*( 2) C 1 s( 0.00%)p 1.00( 83.06%)d 0.20( 16.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9107 0.0000 0.1319 -0.3899 0.0000 0.0000 43. (0.00827) RY*( 3) C 1 s( 0.71%)p99.99( 86.37%)d18.07( 12.91%) 0.0000 0.0040 0.0723 0.0436 0.0353 -0.9274 -0.0033 0.0487 0.0000 0.0000 0.0186 0.0000 0.0000 0.3045 -0.1899 44. (0.00155) RY*( 4) C 1 s( 54.28%)p 0.08( 4.27%)d 0.76( 41.45%) 0.0000 -0.0016 0.7366 -0.0136 -0.0124 -0.0535 0.0382 0.1955 0.0000 0.0000 -0.0835 0.0000 0.0000 0.0373 0.6373 45. (0.00144) RY*( 5) C 1 s( 0.00%)p 1.00( 4.74%)d20.09( 95.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.2176 0.0000 0.6507 0.7274 0.0000 0.0000 46. (0.00139) RY*( 6) C 1 s( 26.77%)p 0.16( 4.34%)d 2.57( 68.90%) 0.0000 0.0015 0.5171 -0.0171 -0.0113 -0.0528 -0.0273 -0.1993 0.0000 0.0000 -0.2666 0.0000 0.0000 -0.5698 -0.5415 47. (0.00104) RY*( 7) C 1 s( 3.86%)p 0.50( 1.94%)d24.40( 94.20%) 0.0000 -0.0009 0.1960 0.0132 -0.0030 -0.0178 -0.0488 -0.1293 0.0000 0.0000 0.9539 0.0000 0.0000 -0.1719 -0.0502 48. (0.00080) RY*( 8) C 1 s( 0.00%)p 1.00( 12.71%)d 6.87( 87.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0624 -0.3510 0.0000 0.7464 -0.5620 0.0000 0.0000 49. (0.00017) RY*( 9) C 1 s( 14.58%)p 0.89( 12.99%)d 4.97( 72.42%) 0.0000 -0.0002 0.3817 -0.0129 0.0252 0.3595 -0.0007 -0.0057 0.0000 0.0000 0.0346 0.0000 0.0000 0.7234 -0.4469 50. (0.00003) RY*(10) C 1 s( 99.75%)p 0.00( 0.20%)d 0.00( 0.05%) 51. (0.03013) RY*( 1) C 2 s( 0.03%)p99.99( 98.81%)d40.78( 1.16%) 0.0000 0.0035 0.0085 0.0142 -0.0008 0.0710 0.0737 -0.9887 0.0000 0.0000 0.1055 0.0000 0.0000 -0.0223 -0.0010 52. (0.01288) RY*( 2) C 2 s( 23.68%)p 2.78( 65.89%)d 0.44( 10.43%) 0.0000 0.0538 0.4746 -0.0931 -0.0551 0.8076 -0.0039 0.0602 0.0000 0.0000 0.0604 0.0000 0.0000 0.3109 -0.0633 53. (0.00630) RY*( 3) C 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0614 -0.0132 0.0000 -0.0934 0.9936 0.0000 0.0000 54. (0.00474) RY*( 4) C 2 s( 53.57%)p 0.05( 2.45%)d 0.82( 43.98%) 0.0000 -0.0135 0.7271 0.0829 0.0201 -0.1550 0.0039 0.0038 0.0000 0.0000 -0.0704 0.0000 0.0000 -0.6591 0.0219 55. (0.00297) RY*( 5) C 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0543 0.9968 0.0000 0.0550 0.0218 0.0000 0.0000 56. (0.00228) RY*( 6) C 2 s( 0.16%)p 9.39( 1.50%)d99.99( 98.34%) 0.0000 -0.0006 0.0048 0.0397 -0.0053 -0.0484 0.0342 0.1070 0.0000 0.0000 0.9882 0.0000 0.0000 -0.0834 -0.0026 57. (0.00153) RY*( 7) C 2 s( 41.22%)p 0.47( 19.28%)d 0.96( 39.49%) 0.0000 -0.0164 0.4194 0.4858 -0.0323 -0.4366 -0.0041 -0.0337 0.0000 0.0000 0.0128 0.0000 0.0000 0.6211 -0.0947 58. (0.00009) RY*( 8) C 2 s( 78.73%)p 0.15( 11.86%)d 0.12( 9.41%) 59. (0.00009) RY*( 9) C 2 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 60. (0.00002) RY*(10) C 2 s( 2.97%)p 0.14( 0.42%)d32.53( 96.61%) 61. (0.00209) RY*( 1) O 3 s( 12.08%)p 6.75( 81.57%)d 0.53( 6.35%) 0.0000 -0.0056 0.3443 0.0474 -0.0135 -0.8863 -0.0065 0.1730 0.0000 0.0000 0.2415 0.0000 0.0000 -0.0571 -0.0435 62. (0.00128) RY*( 2) O 3 s( 0.00%)p 1.00( 96.86%)d 0.03( 3.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 0.9840 0.0000 -0.1468 -0.0994 0.0000 0.0000 63. (0.00102) RY*( 3) O 3 s( 72.24%)p 0.35( 25.20%)d 0.04( 2.56%) 0.0000 0.0006 0.8498 -0.0146 -0.0036 0.2930 0.0033 -0.4076 0.0000 0.0000 0.1530 0.0000 0.0000 -0.0411 0.0231 64. (0.00015) RY*( 4) O 3 s( 59.76%)p 0.03( 1.91%)d 0.64( 38.33%) 0.0000 -0.0134 -0.1350 0.7610 -0.0124 0.1307 -0.0365 -0.0231 0.0000 0.0000 0.4090 0.0000 0.0000 -0.4484 -0.1222 65. (0.00011) RY*( 5) O 3 s( 11.91%)p 3.95( 47.05%)d 3.44( 41.03%) 0.0000 -0.0107 0.2479 -0.2399 0.0097 0.2172 -0.0397 0.6494 0.0000 0.0000 -0.1597 0.0000 0.0000 -0.4910 -0.3791 66. (0.00003) RY*( 6) O 3 s( 29.50%)p 0.06( 1.72%)d 2.33( 68.78%) 67. (0.00002) RY*( 7) O 3 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 68. (0.00002) RY*( 8) O 3 s( 11.41%)p 3.42( 39.06%)d 4.34( 49.53%) 69. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00( 2.87%)d33.89( 97.13%) 70. (0.00001) RY*(10) O 3 s( 3.15%)p 1.31( 4.13%)d29.39( 92.71%) 71. (0.00181) RY*( 1) O 4 s( 5.62%)p15.52( 87.23%)d 1.27( 7.15%) 0.0000 -0.0056 0.2229 0.0806 -0.0147 -0.8590 0.0054 -0.3664 0.0000 0.0000 -0.2606 0.0000 0.0000 0.0332 -0.0494 72. (0.00132) RY*( 2) O 4 s( 0.00%)p 1.00( 96.11%)d 0.04( 3.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.9803 0.0000 -0.1763 0.0886 0.0000 0.0000 73. (0.00110) RY*( 3) O 4 s( 77.66%)p 0.24( 18.90%)d 0.04( 3.44%) 0.0000 0.0003 0.8812 -0.0080 -0.0028 0.1006 -0.0043 0.4229 0.0000 0.0000 -0.1800 0.0000 0.0000 0.0196 0.0397 74. (0.00018) RY*( 4) O 4 s( 58.17%)p 0.06( 3.67%)d 0.66( 38.16%) 0.0000 -0.0140 -0.1621 0.7452 -0.0188 0.1229 0.0347 0.1416 0.0000 0.0000 -0.5047 0.0000 0.0000 -0.2817 -0.2179 75. (0.00012) RY*( 5) O 4 s( 11.12%)p 5.14( 57.12%)d 2.86( 31.76%) 0.0000 -0.0102 0.2957 -0.1538 0.0031 0.3521 0.0382 -0.6676 0.0000 0.0000 -0.0301 0.0000 0.0000 -0.4990 -0.2602 76. (0.00003) RY*( 6) O 4 s( 28.91%)p 0.07( 1.93%)d 2.39( 69.17%) 77. (0.00002) RY*( 7) O 4 s( 15.04%)p 1.81( 27.22%)d 3.84( 57.74%) 78. (0.00001) RY*( 8) O 4 s( 0.00%)p 1.00( 1.02%)d97.33( 98.98%) 79. (0.00000) RY*( 9) O 4 s( 3.52%)p 1.30( 4.58%)d26.07( 91.89%) 80. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00( 3.23%)d29.97( 96.77%) 81. (0.00295) RY*( 1)Cl 5 s( 0.82%)p99.83( 81.62%)d21.49( 17.57%) 0.0000 0.0000 0.0003 0.0890 0.0159 0.0000 -0.0111 0.8399 0.0000 -0.0002 -0.3325 0.0000 0.0000 0.0000 0.3676 0.0000 0.0000 0.1946 -0.0513 82. (0.00276) RY*( 2)Cl 5 s( 0.00%)p 1.00( 86.28%)d 0.16( 13.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.9288 0.0000 0.0586 0.3657 0.0000 0.0000 83. (0.00249) RY*( 3)Cl 5 s( 54.09%)p 0.82( 44.46%)d 0.03( 1.45%) 0.0000 0.0000 0.0161 0.7317 0.0725 0.0000 -0.0363 -0.3122 0.0000 -0.0887 -0.5813 0.0000 0.0000 0.0000 -0.0525 0.0000 0.0000 0.0993 -0.0438 84. (0.00020) RY*( 4)Cl 5 s( 0.57%)p17.33( 9.92%)d99.99( 89.51%) 0.0000 0.0000 0.0086 0.0646 -0.0384 0.0000 -0.0051 -0.0758 0.0000 -0.0318 0.3040 0.0000 0.0000 0.0000 -0.0821 0.0000 0.0000 0.9107 -0.2429 85. (0.00015) RY*( 5)Cl 5 s( 7.65%)p 2.00( 15.33%)d10.06( 77.01%) 0.0000 0.0000 -0.0110 0.2650 0.0787 0.0000 0.0311 -0.1493 0.0000 0.0601 0.3556 0.0000 0.0000 0.0000 0.6427 0.0000 0.0000 -0.2330 -0.5502 86. (0.00009) RY*( 6)Cl 5 s( 0.00%)p 1.00( 10.93%)d 8.15( 89.07%) 87. (0.00003) RY*( 7)Cl 5 s( 0.00%)p 1.00( 2.81%)d34.56( 97.19%) 88. (0.00001) RY*( 8)Cl 5 s( 31.43%)p 1.20( 37.83%)d 0.98( 30.75%) 89. (0.00002) RY*( 9)Cl 5 s( 14.49%)p 0.60( 8.62%)d 5.31( 76.88%) 90. (0.00000) RY*(10)Cl 5 s( 90.56%)p 0.04( 3.34%)d 0.07( 6.10%) 91. (0.00311) RY*( 1)Cl 6 s( 6.03%)p12.39( 74.70%)d 3.20( 19.27%) 0.0000 0.0000 0.0035 0.2431 0.0338 0.0000 -0.0176 0.7484 0.0000 0.0087 0.1292 0.0000 -0.0139 -0.4119 -0.2119 0.2961 0.0045 0.1720 -0.1749 92. (0.00257) RY*( 2)Cl 6 s( 7.24%)p11.35( 82.15%)d 1.47( 10.61%) 0.0000 0.0000 0.0055 0.2678 0.0250 0.0000 -0.0105 -0.2631 0.0000 0.0247 -0.6570 0.0000 -0.0234 -0.5652 0.0223 -0.0835 -0.1564 -0.1553 -0.2237 93. (0.00245) RY*( 3)Cl 6 s( 41.82%)p 1.28( 53.60%)d 0.11( 4.58%) 0.0000 0.0000 0.0131 0.6440 0.0570 0.0000 -0.0272 -0.3949 0.0000 0.0336 0.5617 0.0000 -0.0718 -0.2398 0.1143 -0.0458 0.1065 0.1025 0.0940 94. (0.00016) RY*( 4)Cl 6 s( 5.60%)p 4.76( 26.66%)d12.11( 67.75%) 0.0000 0.0000 -0.0011 0.2363 -0.0108 0.0000 0.0187 -0.2080 0.0000 -0.0036 -0.2953 0.0000 0.0142 0.3682 -0.0347 0.4888 -0.0301 0.6432 -0.1509 95. (0.00010) RY*( 5)Cl 6 s( 3.27%)p 0.31( 1.01%)d29.32( 95.73%) 0.0000 0.0000 -0.0136 0.1137 0.1397 0.0000 0.0235 -0.0631 0.0000 -0.0340 -0.0018 0.0000 0.0572 0.0335 -0.4742 0.1820 -0.6130 -0.1456 0.5498 96. (0.00008) RY*( 6)Cl 6 s( 0.54%)p19.44( 10.55%)d99.99( 88.91%) 97. (0.00002) RY*( 7)Cl 6 s( 1.35%)p 6.80( 9.16%)d66.42( 89.49%) 98. (0.00002) RY*( 8)Cl 6 s( 7.25%)p 0.85( 6.16%)d11.94( 86.58%) 99. (0.00001) RY*( 9)Cl 6 s( 33.99%)p 0.99( 33.73%)d 0.95( 32.27%) 100. (0.00000) RY*(10)Cl 6 s( 92.56%)p 0.04( 3.38%)d 0.04( 4.05%) 101. (0.00311) RY*( 1)Cl 7 s( 6.03%)p12.39( 74.70%)d 3.20( 19.27%) 0.0000 0.0000 0.0035 0.2431 0.0338 0.0000 -0.0176 0.7484 0.0000 0.0087 0.1292 0.0000 0.0139 0.4119 -0.2119 -0.2961 -0.0045 0.1720 -0.1749 102. (0.00257) RY*( 2)Cl 7 s( 7.24%)p11.35( 82.15%)d 1.47( 10.61%) 0.0000 0.0000 0.0055 0.2678 0.0250 0.0000 -0.0105 -0.2631 0.0000 0.0247 -0.6570 0.0000 0.0234 0.5652 0.0223 0.0835 0.1564 -0.1553 -0.2237 103. (0.00245) RY*( 3)Cl 7 s( 41.82%)p 1.28( 53.60%)d 0.11( 4.58%) 0.0000 0.0000 0.0131 0.6440 0.0570 0.0000 -0.0272 -0.3949 0.0000 0.0336 0.5617 0.0000 0.0718 0.2398 0.1143 0.0458 -0.1065 0.1025 0.0940 104. (0.00016) RY*( 4)Cl 7 s( 5.60%)p 4.76( 26.66%)d12.11( 67.75%) 0.0000 0.0000 -0.0011 0.2363 -0.0108 0.0000 0.0187 -0.2080 0.0000 -0.0036 -0.2953 0.0000 -0.0142 -0.3682 -0.0347 -0.4888 0.0301 0.6432 -0.1509 105. (0.00010) RY*( 5)Cl 7 s( 3.27%)p 0.31( 1.01%)d29.32( 95.73%) 0.0000 0.0000 -0.0136 0.1137 0.1397 0.0000 0.0235 -0.0631 0.0000 -0.0340 -0.0018 0.0000 -0.0572 -0.0335 -0.4742 -0.1820 0.6130 -0.1456 0.5498 106. (0.00008) RY*( 6)Cl 7 s( 0.54%)p19.44( 10.55%)d99.99( 88.91%) 107. (0.00002) RY*( 7)Cl 7 s( 1.35%)p 6.80( 9.16%)d66.42( 89.49%) 108. (0.00002) RY*( 8)Cl 7 s( 7.25%)p 0.85( 6.16%)d11.94( 86.58%) 109. (0.00001) RY*( 9)Cl 7 s( 33.99%)p 0.99( 33.73%)d 0.95( 32.27%) 110. (0.00000) RY*(10)Cl 7 s( 92.56%)p 0.04( 3.38%)d 0.04( 4.05%) 111. (0.14266) BD*( 1) C 1 - C 2 ( 39.53%) 0.6288* C 1 s( 33.49%)p 1.98( 66.40%)d 0.00( 0.10%) -0.0002 -0.5787 0.0024 -0.0058 0.8146 0.0159 0.0144 -0.0010 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0292 0.0138 ( 60.47%) -0.7776* C 2 s( 28.33%)p 2.52( 71.48%)d 0.01( 0.19%) -0.0001 -0.5318 -0.0214 0.0045 -0.8432 0.0080 -0.0609 -0.0050 0.0000 0.0000 -0.0051 0.0000 0.0000 -0.0390 0.0193 112. (0.06136) BD*( 1) C 1 -Cl 5 ( 52.55%) 0.7249* C 1 s( 22.95%)p 3.34( 76.70%)d 0.02( 0.35%) 0.0000 0.4790 -0.0024 -0.0028 0.3252 0.0074 0.8131 0.0027 0.0000 0.0000 0.0363 0.0000 0.0000 -0.0344 -0.0320 ( 47.45%) -0.6889*Cl 5 s( 17.62%)p 4.64( 81.71%)d 0.04( 0.67%) 0.0000 0.0001 0.4147 -0.0650 0.0012 0.0000 -0.3124 0.0169 -0.0001 -0.8460 0.0590 0.0000 0.0000 0.0000 0.0439 0.0000 0.0000 -0.0558 -0.0411 113. (0.06206) BD*( 1) C 1 -Cl 6 ( 52.76%) 0.7264* C 1 s( 21.78%)p 3.57( 77.86%)d 0.02( 0.36%) 0.0000 0.4667 0.0030 -0.0022 0.3380 0.0102 -0.4084 0.0014 0.7053 0.0047 -0.0184 0.0321 -0.0386 -0.0013 0.0268 ( 47.24%) -0.6873*Cl 6 s( 17.05%)p 4.82( 82.27%)d 0.04( 0.68%) 0.0000 0.0001 0.4083 -0.0620 0.0012 0.0000 -0.3079 0.0154 0.0001 0.4215 -0.0283 -0.0001 -0.7394 0.0499 -0.0223 0.0378 -0.0554 -0.0083 0.0416 114. (0.06206) BD*( 1) C 1 -Cl 7 ( 52.76%) 0.7264* C 1 s( 21.78%)p 3.57( 77.86%)d 0.02( 0.36%) 0.0000 0.4667 0.0030 -0.0022 0.3380 0.0102 -0.4084 0.0014 -0.7053 -0.0047 -0.0184 -0.0321 0.0386 -0.0013 0.0268 ( 47.24%) -0.6873*Cl 7 s( 17.05%)p 4.82( 82.27%)d 0.04( 0.68%) 0.0000 0.0001 0.4083 -0.0620 0.0012 0.0000 -0.3079 0.0154 0.0001 0.4215 -0.0283 0.0001 0.7394 -0.0499 -0.0223 -0.0378 0.0554 -0.0083 0.0416 115. (0.04040) BD*( 1) C 2 - O 3 ( 66.10%) 0.8130* C 2 s( 35.50%)p 1.81( 64.31%)d 0.01( 0.19%) -0.0003 0.5957 -0.0125 -0.0008 -0.3215 -0.0442 -0.7315 -0.0520 0.0000 0.0000 0.0247 0.0000 0.0000 -0.0331 -0.0126 ( 33.90%) -0.5822* O 3 s( 39.91%)p 1.50( 59.68%)d 0.01( 0.42%) 0.0000 0.6317 -0.0052 -0.0006 0.2566 0.0010 0.7286 0.0109 0.0000 0.0000 0.0366 0.0000 0.0000 -0.0434 -0.0306 116. (0.04126) BD*( 1) C 2 - O 4 ( 66.17%) 0.8135* C 2 s( 35.81%)p 1.79( 64.00%)d 0.01( 0.19%) -0.0002 0.5982 -0.0158 -0.0009 -0.4253 -0.0491 0.6742 0.0459 0.0000 0.0000 -0.0346 0.0000 0.0000 -0.0237 -0.0122 ( 33.83%) -0.5816* O 4 s( 40.31%)p 1.47( 59.28%)d 0.01( 0.42%) 0.0000 0.6348 -0.0056 -0.0004 0.3683 0.0036 -0.6760 -0.0105 0.0000 0.0000 -0.0484 0.0000 0.0000 -0.0305 -0.0304 117. (0.33855) BD*( 2) C 2 - O 4 ( 78.86%) 0.8880* C 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0542 0.0000 -0.0250 0.0585 0.0000 0.0000 ( 21.14%) -0.4598* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0023 0.0000 0.0308 -0.0506 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 182.9 90.0 180.9 2.0 90.0 4.5 1.6 2. BD ( 1) C 1 -Cl 5 90.0 69.6 90.0 67.8 1.8 -- -- -- 3. BD ( 1) C 1 -Cl 6 35.6 306.5 37.0 310.5 2.8 -- -- -- 4. BD ( 1) C 1 -Cl 7 144.4 306.5 143.0 310.5 2.8 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 250.6 90.0 245.0 5.7 -- -- -- 6. BD ( 1) C 2 - O 4 90.0 118.4 90.0 123.4 5.0 -- -- -- 7. BD ( 2) C 2 - O 4 90.0 118.4 0.0 0.0 90.0 0.0 0.0 90.0 27. LP ( 1) O 3 -- -- 90.0 252.9 -- -- -- -- 28. LP ( 2) O 3 -- -- 90.0 161.4 -- -- -- -- 29. LP ( 3) O 3 -- -- 0.0 0.0 -- -- -- -- 30. LP ( 1) O 4 -- -- 90.0 115.5 -- -- -- -- 31. LP ( 2) O 4 -- -- 90.0 207.4 -- -- -- -- 33. LP ( 2)Cl 5 -- -- 90.0 156.6 -- -- -- -- 34. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 36. LP ( 2)Cl 6 -- -- 79.4 206.6 -- -- -- -- 37. LP ( 3)Cl 6 -- -- 55.1 108.9 -- -- -- -- 39. LP ( 2)Cl 7 -- -- 100.6 206.6 -- -- -- -- 40. LP ( 3)Cl 7 -- -- 124.9 108.9 -- -- -- -- 111. BD*( 1) C 1 - C 2 90.0 182.9 90.0 180.9 2.0 90.0 4.5 1.6 117. BD*( 2) C 2 - O 4 90.0 118.4 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 / 61. RY*( 1) O 3 2.01 2.65 0.065 1. BD ( 1) C 1 - C 2 / 71. RY*( 1) O 4 1.83 2.59 0.062 1. BD ( 1) C 1 - C 2 / 81. RY*( 1)Cl 5 1.08 1.59 0.037 1. BD ( 1) C 1 - C 2 / 91. RY*( 1)Cl 6 0.82 1.60 0.032 1. BD ( 1) C 1 - C 2 /101. RY*( 1)Cl 7 0.82 1.60 0.032 2. BD ( 1) C 1 -Cl 5 / 41. RY*( 1) C 1 0.54 1.98 0.029 2. BD ( 1) C 1 -Cl 5 / 51. RY*( 1) C 2 1.78 1.92 0.052 2. BD ( 1) C 1 -Cl 5 / 92. RY*( 2)Cl 6 0.52 1.64 0.026 2. BD ( 1) C 1 -Cl 5 /102. RY*( 2)Cl 7 0.52 1.64 0.026 2. BD ( 1) C 1 -Cl 5 /113. BD*( 1) C 1 -Cl 6 0.59 1.22 0.024 2. BD ( 1) C 1 -Cl 5 /114. BD*( 1) C 1 -Cl 7 0.59 1.22 0.024 2. BD ( 1) C 1 -Cl 5 /115. BD*( 1) C 2 - O 3 1.56 1.80 0.048 3. BD ( 1) C 1 -Cl 6 / 52. RY*( 2) C 2 0.54 2.09 0.030 3. BD ( 1) C 1 -Cl 6 / 55. RY*( 5) C 2 1.10 1.75 0.039 3. BD ( 1) C 1 -Cl 6 / 82. RY*( 2)Cl 5 0.87 1.62 0.034 3. BD ( 1) C 1 -Cl 6 /101. RY*( 1)Cl 7 0.60 1.67 0.028 3. BD ( 1) C 1 -Cl 6 /102. RY*( 2)Cl 7 0.66 1.63 0.029 3. BD ( 1) C 1 -Cl 6 /112. BD*( 1) C 1 -Cl 5 0.65 1.22 0.025 3. BD ( 1) C 1 -Cl 6 /116. BD*( 1) C 2 - O 4 0.93 1.79 0.037 3. BD ( 1) C 1 -Cl 6 /117. BD*( 2) C 2 - O 4 1.64 1.11 0.042 4. BD ( 1) C 1 -Cl 7 / 52. RY*( 2) C 2 0.54 2.09 0.030 4. BD ( 1) C 1 -Cl 7 / 55. RY*( 5) C 2 1.10 1.75 0.039 4. BD ( 1) C 1 -Cl 7 / 82. RY*( 2)Cl 5 0.87 1.62 0.034 4. BD ( 1) C 1 -Cl 7 / 91. RY*( 1)Cl 6 0.60 1.67 0.028 4. BD ( 1) C 1 -Cl 7 / 92. RY*( 2)Cl 6 0.66 1.63 0.029 4. BD ( 1) C 1 -Cl 7 /112. BD*( 1) C 1 -Cl 5 0.65 1.22 0.025 4. BD ( 1) C 1 -Cl 7 /116. BD*( 1) C 2 - O 4 0.93 1.79 0.037 4. BD ( 1) C 1 -Cl 7 /117. BD*( 2) C 2 - O 4 1.64 1.11 0.042 5. BD ( 1) C 2 - O 3 / 41. RY*( 1) C 1 0.57 2.33 0.033 5. BD ( 1) C 2 - O 3 / 43. RY*( 3) C 1 0.65 2.31 0.035 5. BD ( 1) C 2 - O 3 / 51. RY*( 1) C 2 1.14 2.27 0.046 5. BD ( 1) C 2 - O 3 /112. BD*( 1) C 1 -Cl 5 1.59 1.59 0.045 5. BD ( 1) C 2 - O 3 /116. BD*( 1) C 2 - O 4 0.88 2.16 0.039 6. BD ( 1) C 2 - O 4 / 41. RY*( 1) C 1 0.70 2.34 0.036 6. BD ( 1) C 2 - O 4 / 51. RY*( 1) C 2 1.20 2.28 0.047 6. BD ( 1) C 2 - O 4 /113. BD*( 1) C 1 -Cl 6 0.56 1.58 0.027 6. BD ( 1) C 2 - O 4 /114. BD*( 1) C 1 -Cl 7 0.56 1.58 0.027 6. BD ( 1) C 2 - O 4 /115. BD*( 1) C 2 - O 3 0.87 2.16 0.039 7. BD ( 2) C 2 - O 4 / 62. RY*( 2) O 3 1.36 1.90 0.045 7. BD ( 2) C 2 - O 4 /113. BD*( 1) C 1 -Cl 6 1.71 0.78 0.033 7. BD ( 2) C 2 - O 4 /114. BD*( 1) C 1 -Cl 7 1.71 0.78 0.033 7. BD ( 2) C 2 - O 4 /117. BD*( 2) C 2 - O 4 1.18 0.67 0.028 8. CR ( 1) C 1 / 52. RY*( 2) C 2 1.10 12.50 0.105 8. CR ( 1) C 1 /111. BD*( 1) C 1 - C 2 0.72 11.83 0.086 9. CR ( 1) C 2 / 43. RY*( 3) C 1 2.21 12.26 0.147 10. CR ( 1) O 3 / 51. RY*( 1) C 2 4.96 21.23 0.292 10. CR ( 1) O 3 / 52. RY*( 2) C 2 1.68 21.41 0.170 10. CR ( 1) O 3 /111. BD*( 1) C 1 - C 2 0.57 20.73 0.100 10. CR ( 1) O 3 /116. BD*( 1) C 2 - O 4 1.17 21.11 0.142 11. CR ( 1) O 4 / 51. RY*( 1) C 2 4.97 21.23 0.292 11. CR ( 1) O 4 / 52. RY*( 2) C 2 1.75 21.41 0.173 11. CR ( 1) O 4 /111. BD*( 1) C 1 - C 2 0.62 20.74 0.105 11. CR ( 1) O 4 /115. BD*( 1) C 2 - O 3 1.15 21.11 0.140 13. CR ( 2)Cl 5 / 41. RY*( 1) C 1 3.40 12.78 0.187 18. CR ( 2)Cl 6 / 41. RY*( 1) C 1 0.68 12.79 0.083 18. CR ( 2)Cl 6 / 42. RY*( 2) C 1 2.34 12.79 0.155 18. CR ( 2)Cl 6 / 43. RY*( 3) C 1 0.58 12.76 0.077 23. CR ( 2)Cl 7 / 41. RY*( 1) C 1 0.68 12.79 0.083 23. CR ( 2)Cl 7 / 42. RY*( 2) C 1 2.34 12.79 0.155 23. CR ( 2)Cl 7 / 43. RY*( 3) C 1 0.58 12.76 0.077 27. LP ( 1) O 3 / 51. RY*( 1) C 2 14.65 1.91 0.149 27. LP ( 1) O 3 / 52. RY*( 2) C 2 5.39 2.08 0.095 27. LP ( 1) O 3 / 54. RY*( 4) C 2 0.50 3.00 0.035 27. LP ( 1) O 3 /111. BD*( 1) C 1 - C 2 2.49 1.41 0.055 27. LP ( 1) O 3 /116. BD*( 1) C 2 - O 4 4.53 1.79 0.081 28. LP ( 2) O 3 / 52. RY*( 2) C 2 0.75 1.56 0.031 28. LP ( 2) O 3 / 54. RY*( 4) C 2 1.01 2.48 0.046 28. LP ( 2) O 3 / 56. RY*( 6) C 2 1.23 3.27 0.058 28. LP ( 2) O 3 / 57. RY*( 7) C 2 0.59 2.61 0.036 28. LP ( 2) O 3 /111. BD*( 1) C 1 - C 2 33.04 0.89 0.155 28. LP ( 2) O 3 /112. BD*( 1) C 1 -Cl 5 3.15 0.70 0.042 28. LP ( 2) O 3 /116. BD*( 1) C 2 - O 4 23.75 1.27 0.157 29. LP ( 3) O 3 / 53. RY*( 3) C 2 4.38 3.08 0.113 29. LP ( 3) O 3 / 55. RY*( 5) C 2 0.67 1.15 0.027 29. LP ( 3) O 3 / 59. RY*( 9) C 2 0.67 2.63 0.041 29. LP ( 3) O 3 / 67. RY*( 7) O 3 0.66 2.52 0.040 29. LP ( 3) O 3 / 69. RY*( 9) O 3 0.53 2.45 0.035 29. LP ( 3) O 3 /117. BD*( 2) C 2 - O 4 179.89 0.51 0.271 30. LP ( 1) O 4 / 51. RY*( 1) C 2 14.61 1.91 0.149 30. LP ( 1) O 4 / 52. RY*( 2) C 2 5.52 2.08 0.096 30. LP ( 1) O 4 /111. BD*( 1) C 1 - C 2 2.54 1.41 0.055 30. LP ( 1) O 4 /115. BD*( 1) C 2 - O 3 4.61 1.79 0.081 31. LP ( 2) O 4 / 52. RY*( 2) C 2 0.70 1.56 0.030 31. LP ( 2) O 4 / 54. RY*( 4) C 2 1.15 2.48 0.049 31. LP ( 2) O 4 / 56. RY*( 6) C 2 0.92 3.28 0.050 31. LP ( 2) O 4 / 57. RY*( 7) C 2 0.89 2.61 0.044 31. LP ( 2) O 4 /111. BD*( 1) C 1 - C 2 35.29 0.89 0.160 31. LP ( 2) O 4 /113. BD*( 1) C 1 -Cl 6 0.77 0.69 0.021 31. LP ( 2) O 4 /114. BD*( 1) C 1 -Cl 7 0.77 0.69 0.021 31. LP ( 2) O 4 /115. BD*( 1) C 2 - O 3 23.80 1.27 0.157 32. LP ( 1)Cl 5 / 41. RY*( 1) C 1 5.73 2.22 0.101 32. LP ( 1)Cl 5 / 43. RY*( 3) C 1 0.84 2.20 0.038 32. LP ( 1)Cl 5 /111. BD*( 1) C 1 - C 2 0.81 1.67 0.034 32. LP ( 1)Cl 5 /113. BD*( 1) C 1 -Cl 6 0.50 1.46 0.025 32. LP ( 1)Cl 5 /114. BD*( 1) C 1 -Cl 7 0.50 1.46 0.025 33. LP ( 2)Cl 5 / 43. RY*( 3) C 1 0.82 1.51 0.031 33. LP ( 2)Cl 5 /111. BD*( 1) C 1 - C 2 5.92 0.97 0.070 33. LP ( 2)Cl 5 /113. BD*( 1) C 1 -Cl 6 3.35 0.76 0.046 33. LP ( 2)Cl 5 /114. BD*( 1) C 1 -Cl 7 3.35 0.76 0.046 33. LP ( 2)Cl 5 /115. BD*( 1) C 2 - O 3 0.68 1.35 0.027 34. LP ( 3)Cl 5 / 42. RY*( 2) C 1 1.61 1.52 0.044 34. LP ( 3)Cl 5 / 45. RY*( 5) C 1 0.51 2.42 0.032 34. LP ( 3)Cl 5 /113. BD*( 1) C 1 -Cl 6 7.90 0.75 0.069 34. LP ( 3)Cl 5 /114. BD*( 1) C 1 -Cl 7 7.90 0.75 0.069 35. LP ( 1)Cl 6 / 41. RY*( 1) C 1 1.10 2.23 0.044 35. LP ( 1)Cl 6 / 42. RY*( 2) C 1 3.56 2.23 0.080 35. LP ( 1)Cl 6 / 43. RY*( 3) C 1 1.15 2.21 0.045 35. LP ( 1)Cl 6 /111. BD*( 1) C 1 - C 2 0.64 1.67 0.030 36. LP ( 2)Cl 6 / 43. RY*( 3) C 1 0.62 1.51 0.027 36. LP ( 2)Cl 6 / 45. RY*( 5) C 1 0.58 2.44 0.034 36. LP ( 2)Cl 6 /111. BD*( 1) C 1 - C 2 4.15 0.98 0.059 36. LP ( 2)Cl 6 /112. BD*( 1) C 1 -Cl 5 5.94 0.78 0.061 36. LP ( 2)Cl 6 /114. BD*( 1) C 1 -Cl 7 1.00 0.77 0.025 36. LP ( 2)Cl 6 /117. BD*( 2) C 2 - O 4 1.13 0.67 0.027 37. LP ( 3)Cl 6 / 41. RY*( 1) C 1 0.85 1.52 0.032 37. LP ( 3)Cl 6 / 42. RY*( 2) C 1 0.59 1.53 0.027 37. LP ( 3)Cl 6 /112. BD*( 1) C 1 -Cl 5 4.29 0.77 0.052 37. LP ( 3)Cl 6 /114. BD*( 1) C 1 -Cl 7 10.32 0.76 0.079 38. LP ( 1)Cl 7 / 41. RY*( 1) C 1 1.10 2.23 0.044 38. LP ( 1)Cl 7 / 42. RY*( 2) C 1 3.56 2.23 0.080 38. LP ( 1)Cl 7 / 43. RY*( 3) C 1 1.15 2.21 0.045 38. LP ( 1)Cl 7 /111. BD*( 1) C 1 - C 2 0.64 1.67 0.030 39. LP ( 2)Cl 7 / 43. RY*( 3) C 1 0.62 1.51 0.027 39. LP ( 2)Cl 7 / 45. RY*( 5) C 1 0.58 2.44 0.034 39. LP ( 2)Cl 7 /111. BD*( 1) C 1 - C 2 4.15 0.98 0.059 39. LP ( 2)Cl 7 /112. BD*( 1) C 1 -Cl 5 5.94 0.78 0.061 39. LP ( 2)Cl 7 /113. BD*( 1) C 1 -Cl 6 1.00 0.77 0.025 39. LP ( 2)Cl 7 /117. BD*( 2) C 2 - O 4 1.13 0.67 0.027 40. LP ( 3)Cl 7 / 41. RY*( 1) C 1 0.85 1.52 0.032 40. LP ( 3)Cl 7 / 42. RY*( 2) C 1 0.59 1.53 0.027 40. LP ( 3)Cl 7 /112. BD*( 1) C 1 -Cl 5 4.29 0.77 0.052 40. LP ( 3)Cl 7 /113. BD*( 1) C 1 -Cl 6 10.32 0.76 0.079 111. BD*( 1) C 1 - C 2 / 43. RY*( 3) C 1 2.82 0.54 0.126 111. BD*( 1) C 1 - C 2 / 44. RY*( 4) C 1 0.80 1.27 0.106 111. BD*( 1) C 1 - C 2 / 52. RY*( 2) C 2 0.76 0.67 0.072 111. BD*( 1) C 1 - C 2 / 54. RY*( 4) C 2 2.44 1.59 0.204 111. BD*( 1) C 1 - C 2 / 63. RY*( 3) O 3 0.54 1.73 0.102 117. BD*( 2) C 2 - O 4 / 53. RY*( 3) C 2 2.86 2.56 0.184 117. BD*( 2) C 2 - O 4 / 55. RY*( 5) C 2 1.54 0.64 0.068 117. BD*( 2) C 2 - O 4 / 59. RY*( 9) C 2 0.61 2.11 0.078 117. BD*( 2) C 2 - O 4 / 62. RY*( 2) O 3 0.93 1.22 0.073 117. BD*( 2) C 2 - O 4 / 72. RY*( 2) O 4 1.35 1.23 0.088 117. BD*( 2) C 2 - O 4 / 78. RY*( 8) O 4 0.95 1.99 0.095 117. BD*( 2) C 2 - O 4 / 80. RY*( 10) O 4 0.52 1.93 0.069 117. BD*( 2) C 2 - O 4 /113. BD*( 1) C 1 -Cl 6 7.23 0.10 0.054 117. BD*( 2) C 2 - O 4 /114. BD*( 1) C 1 -Cl 7 7.23 0.10 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2O2Cl3) 1. BD ( 1) C 1 - C 2 1.99006 -0.85033 61(v),71(v),81(v),91(v) 101(v) 2. BD ( 1) C 1 -Cl 5 1.98846 -0.93648 51(v),115(v),113(g),114(g) 41(g),92(v),102(v) 3. BD ( 1) C 1 -Cl 6 1.98716 -0.92467 117(v),55(v),116(v),82(v) 112(g),102(v),101(v),52(v) 114(g) 4. BD ( 1) C 1 -Cl 7 1.98716 -0.92467 117(v),55(v),116(v),82(v) 112(g),92(v),91(v),52(v) 113(g) 5. BD ( 1) C 2 - O 3 1.99603 -1.28609 112(v),51(g),116(g),43(v) 41(v) 6. BD ( 1) C 2 - O 4 1.99674 -1.29597 51(g),115(g),41(v),113(v) 114(v) 7. BD ( 2) C 2 - O 4 1.99123 -0.48966 113(v),114(v),117(g),62(v) 8. CR ( 1) C 1 1.99925 -11.33304 52(v),111(g) 9. CR ( 1) C 2 1.99939 -11.23359 43(v) 10. CR ( 1) O 3 1.99978 -20.24222 51(v),52(v),116(v),111(v) 11. CR ( 1) O 4 1.99978 -20.24581 51(v),52(v),115(v),111(v) 12. CR ( 1)Cl 5 2.00000 -103.32783 13. CR ( 2)Cl 5 1.99971 -11.73440 41(v) 14. CR ( 3)Cl 5 1.99998 -8.03212 15. CR ( 4)Cl 5 1.99990 -8.03292 16. CR ( 5)Cl 5 1.99999 -8.03220 17. CR ( 1)Cl 6 2.00000 -103.33431 18. CR ( 2)Cl 6 1.99972 -11.73679 42(v),41(v),43(v) 19. CR ( 3)Cl 6 1.99998 -8.03528 20. CR ( 4)Cl 6 1.99997 -8.03544 21. CR ( 5)Cl 6 1.99992 -8.03586 22. CR ( 1)Cl 7 2.00000 -103.33431 23. CR ( 2)Cl 7 1.99972 -11.73679 42(v),41(v),43(v) 24. CR ( 3)Cl 7 1.99998 -8.03528 25. CR ( 4)Cl 7 1.99997 -8.03544 26. CR ( 5)Cl 7 1.99992 -8.03586 27. LP ( 1) O 3 1.97625 -0.91962 51(v),52(v),116(v),111(v) 54(v) 28. LP ( 2) O 3 1.89783 -0.39635 111(v),116(v),112(r),56(v) 54(v),52(v),57(v) 29. LP ( 3) O 3 1.66338 -0.32867 117(v),53(v),59(v),55(v) 67(g),69(g) 30. LP ( 1) O 4 1.97628 -0.91992 51(v),52(v),115(v),111(v) 31. LP ( 2) O 4 1.89941 -0.40003 111(v),115(v),54(v),56(v) 57(v),113(r),114(r),52(v) 32. LP ( 1)Cl 5 1.99274 -1.17530 41(v),111(v),43(v),113(v) 114(v) 33. LP ( 2)Cl 5 1.96742 -0.47833 111(v),113(v),114(v),43(v) 115(r) 34. LP ( 3)Cl 5 1.96203 -0.46851 113(v),114(v),42(v),45(v) 35. LP ( 1)Cl 6 1.99314 -1.17845 42(v),43(v),41(v),111(v) 36. LP ( 2)Cl 6 1.96968 -0.48480 112(v),111(v),117(r),114(v) 43(v),45(v) 37. LP ( 3)Cl 6 1.96315 -0.47240 114(v),112(v),41(v),42(v) 38. LP ( 1)Cl 7 1.99314 -1.17845 42(v),43(v),41(v),111(v) 39. LP ( 2)Cl 7 1.96968 -0.48480 112(v),111(v),117(r),113(v) 43(v),45(v) 40. LP ( 3)Cl 7 1.96315 -0.47240 113(v),112(v),41(v),42(v) 41. RY*( 1) C 1 0.01117 1.04838 42. RY*( 2) C 1 0.00860 1.05366 43. RY*( 3) C 1 0.00827 1.02818 44. RY*( 4) C 1 0.00155 1.76476 45. RY*( 5) C 1 0.00144 1.95043 46. RY*( 6) C 1 0.00139 1.94016 47. RY*( 7) C 1 0.00104 2.26366 48. RY*( 8) C 1 0.00080 2.13862 49. RY*( 9) C 1 0.00017 2.18221 50. RY*( 10) C 1 0.00003 4.41340 51. RY*( 1) C 2 0.03013 0.98597 52. RY*( 2) C 2 0.01288 1.16384 53. RY*( 3) C 2 0.00630 2.74697 54. RY*( 4) C 2 0.00474 2.08052 55. RY*( 5) C 2 0.00297 0.82318 56. RY*( 6) C 2 0.00228 2.87546 57. RY*( 7) C 2 0.00153 2.21192 58. RY*( 8) C 2 0.00009 3.61459 59. RY*( 9) C 2 0.00009 2.29712 60. RY*( 10) C 2 0.00002 2.87910 61. RY*( 1) O 3 0.00209 1.79943 62. RY*( 2) O 3 0.00128 1.40699 63. RY*( 3) O 3 0.00102 2.22680 64. RY*( 4) O 3 0.00015 3.11309 65. RY*( 5) O 3 0.00011 1.66134 66. RY*( 6) O 3 0.00003 2.83165 67. RY*( 7) O 3 0.00002 2.18772 68. RY*( 8) O 3 0.00002 2.72657 69. RY*( 9) O 3 0.00000 2.12289 70. RY*( 10) O 3 0.00001 2.16730 71. RY*( 1) O 4 0.00181 1.74320 72. RY*( 2) O 4 0.00132 1.41719 73. RY*( 3) O 4 0.00110 2.31062 74. RY*( 4) O 4 0.00018 3.01606 75. RY*( 5) O 4 0.00012 1.56689 76. RY*( 6) O 4 0.00003 2.87159 77. RY*( 7) O 4 0.00002 2.86014 78. RY*( 8) O 4 0.00001 2.17791 79. RY*( 9) O 4 0.00000 2.13423 80. RY*( 10) O 4 0.00000 2.11205 81. RY*( 1)Cl 5 0.00295 0.73742 82. RY*( 2)Cl 5 0.00276 0.69778 83. RY*( 3)Cl 5 0.00249 0.73347 84. RY*( 4)Cl 5 0.00020 1.26387 85. RY*( 5)Cl 5 0.00015 1.28899 86. RY*( 6)Cl 5 0.00009 1.18692 87. RY*( 7)Cl 5 0.00003 1.18858 88. RY*( 8)Cl 5 0.00001 0.90765 89. RY*( 9)Cl 5 0.00002 1.36657 90. RY*( 10)Cl 5 0.00000 4.31091 91. RY*( 1)Cl 6 0.00311 0.74716 92. RY*( 2)Cl 6 0.00257 0.70316 93. RY*( 3)Cl 6 0.00245 0.71520 94. RY*( 4)Cl 6 0.00016 1.08694 95. RY*( 5)Cl 6 0.00010 1.46063 96. RY*( 6)Cl 6 0.00008 1.20660 97. RY*( 7)Cl 6 0.00002 1.19670 98. RY*( 8)Cl 6 0.00002 1.12400 99. RY*( 9)Cl 6 0.00001 1.02128 100. RY*( 10)Cl 6 0.00000 4.38065 101. RY*( 1)Cl 7 0.00311 0.74716 102. RY*( 2)Cl 7 0.00257 0.70316 103. RY*( 3)Cl 7 0.00245 0.71520 104. RY*( 4)Cl 7 0.00016 1.08694 105. RY*( 5)Cl 7 0.00010 1.46063 106. RY*( 6)Cl 7 0.00008 1.20660 107. RY*( 7)Cl 7 0.00002 1.19670 108. RY*( 8)Cl 7 0.00002 1.12400 109. RY*( 9)Cl 7 0.00001 1.02128 110. RY*( 10)Cl 7 0.00000 4.38065 111. BD*( 1) C 1 - C 2 0.14266 0.49244 43(g),54(g),44(g),52(g) 63(v) 112. BD*( 1) C 1 -Cl 5 0.06136 0.29972 113. BD*( 1) C 1 -Cl 6 0.06206 0.28589 114. BD*( 1) C 1 -Cl 7 0.06206 0.28589 115. BD*( 1) C 2 - O 3 0.04040 0.86701 116. BD*( 1) C 2 - O 4 0.04126 0.86906 117. BD*( 2) C 2 - O 4 0.33855 0.18387 113(v),114(v),53(g),55(g) 72(g),78(g),62(v),59(g) 80(g) ------------------------------- Total Lewis 79.12107 ( 98.9013%) Valence non-Lewis 0.74834 ( 0.9354%) Rydberg non-Lewis 0.13060 ( 0.1632%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2Cl3O2(1-)\ZDANOVSKAIA\20-Ma r-2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solv ent=Water) Geom=Connectivity\\Trichloroacetate\\-1,1\C\C,1,1.604311176 \O,2,1.250901456,1,112.2287199\O,2,1.248287357,1,115.4787584,3,180.,0\ Cl,1,1.777357305,2,113.2599743,3,180.,0\Cl,1,1.786896701,2,108.8133412 ,3,-59.21271717,0\Cl,1,1.786896701,2,108.8133412,3,59.21271717,0\\Vers ion=EM64L-G09RevD.01\State=1-A'\HF=-1604.0156532\MP2=-1605.0312219\RMS D=4.042e-09\PG=CS [SG(C2Cl1O2),X(Cl2)]\\@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 19.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 20:13:51 2019.