Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350751/Gau-6075.inp" -scrdir="/scratch/webmo-13362/350751/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6076. 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; -------------------- Trichloroacetic acid -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 Cl 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Cl 1 B7 2 A6 3 D5 0 Variables: B1 1.54863 B2 1.2122 B3 1.33726 B4 0.98255 B5 1.77466 B6 1.77465 B7 1.76183 A1 123.93781 A2 109.7499 A3 107.51247 A4 108.53436 A5 108.54074 A6 109.70627 D1 -179.99586 D2 179.994 D3 120.09496 D4 -120.11351 D5 -0.00739 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 1.548626 3 8 0 1.005695 0.000000 2.225389 4 8 0 -1.258595 -0.000091 2.000506 5 1 0 -1.220235 -0.000186 2.982310 6 17 0 -0.843720 -1.455789 -0.564117 7 17 0 -0.844156 1.455455 -0.564302 8 17 0 1.658645 0.000214 -0.594086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548626 0.000000 3 O 2.442085 1.212200 0.000000 4 O 2.363490 1.337257 2.275430 0.000000 5 H 3.222289 1.882664 2.351105 0.982554 0.000000 6 Cl 1.774659 2.700901 3.649794 2.977997 3.851972 7 Cl 1.774651 2.701002 3.650023 2.978021 3.852114 8 Cl 1.761829 2.709671 2.894094 3.904125 4.591139 6 7 8 6 Cl 0.000000 7 Cl 2.911244 0.000000 8 Cl 2.895285 2.895277 0.000000 Stoichiometry C2HCl3O2 Framework group C1[X(C2HCl3O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214019 -0.021793 -0.000008 2 6 0 -1.255718 0.466180 -0.000216 3 8 0 -1.581110 1.633892 -0.000293 4 8 0 -2.081162 -0.585912 -0.000202 5 1 0 -3.000864 -0.240139 -0.000238 6 17 0 0.483350 -1.000243 1.455845 7 17 0 0.483771 -1.000801 -1.455399 8 17 0 1.300481 1.365161 -0.000120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5120741 1.3986801 1.2660376 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 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 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 272 primitive gaussians, 119 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 544.2912976741 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.214019 -0.021793 -0.000008 2 C 2 1.9255 1.100 -1.255718 0.466180 -0.000216 3 O 3 1.7500 1.100 -1.581110 1.633892 -0.000293 4 O 4 1.7500 1.100 -2.081162 -0.585912 -0.000202 5 H 5 1.4430 1.100 -3.000864 -0.240139 -0.000238 6 Cl 6 1.9735 1.100 0.483350 -1.000243 1.455845 7 Cl 7 1.9735 1.100 0.483771 -1.000801 -1.455399 8 Cl 8 1.9735 1.100 1.300481 1.365161 -0.000120 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 3.78D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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. Keep R1 ints in memory in canonical form, NReq=29704518. 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= 3188883. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 879 237. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 952 948. Error on total polarization charges = 0.00816 SCF Done: E(RHF) = -1604.46922464 A.U. after 14 cycles NFock= 14 Conv=0.31D-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: 20 119 NBasis= 119 NAE= 40 NBE= 40 NFC= 19 NFV= 0 NROrb= 100 NOA= 21 NOB= 21 NVA= 79 NVB= 79 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 = 0.4692634284D-01 E2= -0.1396117613D+00 alpha-beta T2 = 0.2423351535D+00 E2= -0.7321854196D+00 beta-beta T2 = 0.4692634284D-01 E2= -0.1396117613D+00 ANorm= 0.1155935915D+01 E2 = -0.1011408942D+01 EUMP2 = -0.16054806335813D+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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -104.86587-104.86587-104.86206 -20.65385 -20.60375 Alpha occ. eigenvalues -- -11.45828 -11.44656 -10.59985 -10.59983 -10.59615 Alpha occ. eigenvalues -- -8.06922 -8.06921 -8.06556 -8.06533 -8.06533 Alpha occ. eigenvalues -- -8.06526 -8.06526 -8.06168 -8.06161 -1.50097 Alpha occ. eigenvalues -- -1.40080 -1.26459 -1.12930 -1.12680 -0.96821 Alpha occ. eigenvalues -- -0.82009 -0.74000 -0.72754 -0.68208 -0.63586 Alpha occ. eigenvalues -- -0.62919 -0.62469 -0.53424 -0.51820 -0.50757 Alpha occ. eigenvalues -- -0.50706 -0.47622 -0.47581 -0.46352 -0.46038 Alpha virt. eigenvalues -- 0.10652 0.11620 0.16312 0.22302 0.22460 Alpha virt. eigenvalues -- 0.32263 0.42375 0.46171 0.46720 0.52183 Alpha virt. eigenvalues -- 0.53985 0.58886 0.59368 0.60886 0.62586 Alpha virt. eigenvalues -- 0.64770 0.66000 0.68027 0.68374 0.68739 Alpha virt. eigenvalues -- 0.75384 0.77527 0.78456 0.82135 0.82305 Alpha virt. eigenvalues -- 0.88733 0.95069 1.02049 1.04729 1.05425 Alpha virt. eigenvalues -- 1.10296 1.10441 1.12075 1.12145 1.12945 Alpha virt. eigenvalues -- 1.15700 1.16400 1.17991 1.19641 1.23794 Alpha virt. eigenvalues -- 1.28168 1.29649 1.31402 1.34481 1.36743 Alpha virt. eigenvalues -- 1.38967 1.41779 1.49559 1.56606 1.63883 Alpha virt. eigenvalues -- 1.67179 1.76172 1.78614 1.92185 1.97710 Alpha virt. eigenvalues -- 1.99318 2.05618 2.06018 2.08831 2.19718 Alpha virt. eigenvalues -- 2.24135 2.30854 2.40379 2.41981 2.61725 Alpha virt. eigenvalues -- 2.68363 2.76248 2.95529 3.04983 3.12331 Alpha virt. eigenvalues -- 3.28376 3.40069 4.20363 4.36599 4.58655 Alpha virt. eigenvalues -- 4.69219 4.69816 4.72067 4.82378 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.86587-104.86587-104.86206 -20.65385 -20.60375 1 1 C 1S -0.00001 -0.00002 -0.00001 -0.00001 0.00000 2 2S 0.00000 0.00000 0.00002 -0.00002 -0.00002 3 2PX 0.00001 0.00001 0.00003 0.00001 0.00001 4 2PY -0.00002 -0.00003 0.00004 -0.00003 -0.00003 5 2PZ -0.00005 0.00003 0.00000 0.00000 0.00000 6 3S 0.00017 0.00032 0.00022 0.00060 0.00002 7 3PX -0.00001 -0.00002 0.00000 -0.00002 0.00010 8 3PY 0.00003 0.00006 0.00000 0.00017 0.00004 9 3PZ 0.00002 -0.00001 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00003 -0.00003 -0.00009 0.00002 11 4YY -0.00002 -0.00004 -0.00004 -0.00001 -0.00004 12 4ZZ -0.00003 -0.00006 -0.00002 -0.00003 -0.00001 13 4XY 0.00000 -0.00001 -0.00002 -0.00002 0.00005 14 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00002 0.00001 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 17 2S 0.00001 0.00002 0.00001 0.00043 0.00048 18 2PX -0.00001 -0.00002 -0.00001 -0.00019 0.00003 19 2PY 0.00000 0.00000 -0.00001 -0.00024 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00012 -0.00023 -0.00014 -0.00004 -0.00045 22 3PX -0.00004 -0.00007 -0.00004 -0.00041 0.00028 23 3PY -0.00011 -0.00021 -0.00009 0.00030 -0.00039 24 3PZ 0.00005 -0.00003 0.00000 0.00000 0.00000 25 4XX -0.00001 -0.00002 -0.00003 -0.00008 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4XX 0.00267 41 4YY 0.01595 42 4ZZ -0.00071 43 4XY 0.00777 44 4XZ 0.00108 45 4YZ 0.01255 46 4 O 1S 1.99535 47 2S 0.90349 48 2PX 0.84177 49 2PY 0.97721 50 2PZ 1.08470 51 3S 0.91386 52 3PX 0.52040 53 3PY 0.61157 54 3PZ 0.76060 55 4XX 0.03893 56 4YY 0.01163 57 4ZZ 0.00188 58 4XY 0.01404 59 4XZ 0.00055 60 4YZ 0.00511 61 5 H 1S 0.42328 62 2S 0.06092 63 6 Cl 1S 1.99890 64 2S 1.99846 65 2PX 1.99492 66 2PY 1.99377 67 2PZ 1.99226 68 3S 1.36623 69 3PX 1.32098 70 3PY 1.19576 71 3PZ 1.02761 72 4S 0.56523 73 4PX 0.62091 74 4PY 0.49066 75 4PZ 0.30937 76 5XX 0.00283 77 5YY 0.00474 78 5ZZ 0.01532 79 5XY 0.00180 80 5XZ 0.00296 81 5YZ 0.01594 82 7 Cl 1S 1.99890 83 2S 1.99846 84 2PX 1.99492 85 2PY 1.99377 86 2PZ 1.99226 87 3S 1.36623 88 3PX 1.32094 89 3PY 1.19561 90 3PZ 1.02780 91 4S 0.56523 92 4PX 0.62087 93 4PY 0.49049 94 4PZ 0.30955 95 5XX 0.00283 96 5YY 0.00474 97 5ZZ 0.01530 98 5XY 0.00180 99 5XZ 0.00296 100 5YZ 0.01595 101 8 Cl 1S 1.99890 102 2S 1.99847 103 2PX 1.99345 104 2PY 1.99250 105 2PZ 1.99502 106 3S 1.36470 107 3PX 1.16345 108 3PY 1.05690 109 3PZ 1.32833 110 4S 0.56394 111 4PX 0.44663 112 4PY 0.33142 113 4PZ 0.63078 114 5XX 0.00646 115 5YY 0.01344 116 5ZZ 0.00287 117 5XY 0.01852 118 5XZ 0.00108 119 5YZ 0.00216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.723169 0.242391 -0.070840 -0.107339 0.006263 0.193748 2 C 0.242391 4.185945 0.588435 0.314249 -0.008957 -0.054545 3 O -0.070840 0.588435 8.094959 -0.073357 0.003774 0.001654 4 O -0.107339 0.314249 -0.073357 8.298128 0.247040 -0.000080 5 H 0.006263 -0.008957 0.003774 0.247040 0.237441 -0.000604 6 Cl 0.193748 -0.054545 0.001654 -0.000080 -0.000604 16.925039 7 Cl 0.193751 -0.054540 0.001655 -0.000078 -0.000603 -0.073439 8 Cl 0.204825 -0.054810 -0.001960 0.002537 -0.000150 -0.073148 7 8 1 C 0.193751 0.204825 2 C -0.054540 -0.054810 3 O 0.001655 -0.001960 4 O -0.000078 0.002537 5 H -0.000603 -0.000150 6 Cl -0.073439 -0.073148 7 Cl 16.925015 -0.073150 8 Cl -0.073150 16.904862 Mulliken charges: 1 1 C -0.385968 2 C 0.841832 3 O -0.544321 4 O -0.681098 5 H 0.515797 6 Cl 0.081375 7 Cl 0.081390 8 Cl 0.090994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.385968 2 C 0.841832 3 O -0.544321 4 O -0.165301 6 Cl 0.081375 7 Cl 0.081390 8 Cl 0.090994 Electronic spatial extent (au): = 1107.7318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8736 Y= -1.4206 Z= -0.0001 Tot= 2.3513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7658 YY= -66.3042 ZZ= -59.0674 XY= 2.8996 XZ= 0.0001 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2800 YY= -7.2584 ZZ= -0.0216 XY= 2.8996 XZ= 0.0001 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.5542 YYY= -7.3446 ZZZ= 0.0018 XYY= 11.4570 XXY= -3.5726 XXZ= -0.0028 XZZ= -2.0269 YZZ= -4.0166 YYZ= -0.0001 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.8225 YYYY= -465.8382 ZZZZ= -359.1837 XXXY= 20.7263 XXXZ= 0.0092 YYYX= 21.2191 YYYZ= 0.0079 ZZZX= 0.0013 ZZZY= -0.0039 XXYY= -173.5570 XXZZ= -149.4065 YYZZ= -129.2377 XXYZ= 0.0033 YYXZ= -0.0068 ZZXY= -5.9721 N-N= 5.442912976741D+02 E-N=-4.902064697472D+03 KE= 1.603152034476D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.865871 136.944324 2 O -104.865869 136.944439 3 O -104.862058 136.944344 4 O -20.653853 29.144596 5 O -20.603752 29.148954 6 O -11.458279 16.019526 7 O -11.446557 16.013811 8 O -10.599845 21.874305 9 O -10.599832 21.874535 10 O -10.596153 21.874169 11 O -8.069223 20.609355 12 O -8.069213 20.611041 13 O -8.065561 20.609406 14 O -8.065332 20.641903 15 O -8.065330 20.641673 16 O -8.065261 20.641760 17 O -8.065259 20.641883 18 O -8.061682 20.641877 19 O -8.061615 20.642051 20 O -1.500972 2.464449 21 O -1.400800 2.777679 22 O -1.264594 2.183525 23 O -1.129301 2.894466 24 O -1.126797 2.906292 25 O -0.968214 2.139435 26 O -0.820094 2.271698 27 O -0.740005 2.344980 28 O -0.727537 1.958854 29 O -0.682079 1.814785 30 O -0.635859 2.139777 31 O -0.629187 2.236277 32 O -0.624688 2.053393 33 O -0.534240 2.270747 34 O -0.518201 2.184898 35 O -0.507566 2.315865 36 O -0.507061 2.328070 37 O -0.476225 2.364401 38 O -0.475809 2.446924 39 O -0.463521 2.479061 40 O -0.460381 2.536489 41 V 0.106525 2.053127 42 V 0.116205 2.178682 43 V 0.163121 1.902817 44 V 0.223018 1.830592 45 V 0.224600 1.202303 46 V 0.322634 1.902968 47 V 0.423751 1.802764 48 V 0.461711 2.126931 49 V 0.467197 2.097442 50 V 0.521835 2.368731 51 V 0.539846 2.469342 52 V 0.588855 2.775543 53 V 0.593682 2.883817 54 V 0.608859 2.891405 55 V 0.625861 3.100808 56 V 0.647700 2.706292 57 V 0.659999 2.653601 58 V 0.680275 2.150008 59 V 0.683738 2.097862 60 V 0.687391 2.585125 61 V 0.753841 2.483097 62 V 0.775272 2.533503 63 V 0.784565 2.148239 64 V 0.821348 2.480569 65 V 0.823049 2.662626 66 V 0.887335 2.932626 67 V 0.950693 2.462029 68 V 1.020490 2.630504 69 V 1.047289 2.608617 70 V 1.054251 2.982038 71 V 1.102960 2.683663 72 V 1.104406 2.655536 73 V 1.120749 2.677148 74 V 1.121450 2.710765 75 V 1.129455 2.726492 76 V 1.157000 2.755065 77 V 1.163996 2.910874 78 V 1.179913 2.660343 79 V 1.196410 3.334226 80 V 1.237941 2.925747 81 V 1.281682 2.998256 82 V 1.296492 3.122147 83 V 1.314024 3.339564 84 V 1.344813 2.946573 85 V 1.367434 3.065948 86 V 1.389672 3.248928 87 V 1.417788 3.163472 88 V 1.495589 2.934023 89 V 1.566063 2.956157 90 V 1.638826 2.757267 91 V 1.671788 3.103025 92 V 1.761717 2.978608 93 V 1.786143 2.907435 94 V 1.921853 3.422697 95 V 1.977102 3.525993 96 V 1.993175 2.905293 97 V 2.056177 2.869266 98 V 2.060181 3.024151 99 V 2.088311 3.200079 100 V 2.197177 3.472082 101 V 2.241350 3.390488 102 V 2.308537 3.628719 103 V 2.403793 3.901384 104 V 2.419811 4.017524 105 V 2.617255 3.830247 106 V 2.683634 3.693667 107 V 2.762484 4.031711 108 V 2.955286 3.923176 109 V 3.049832 4.952120 110 V 3.123315 4.612493 111 V 3.283757 5.186740 112 V 3.400691 4.857314 113 V 4.203626 10.771032 114 V 4.365993 11.033166 115 V 4.586546 11.857373 116 V 4.692193 12.935006 117 V 4.698164 14.785798 118 V 4.720673 14.481532 119 V 4.823783 11.236580 Total kinetic energy from orbitals= 1.603152034476D+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: Trichloroacetic acid Storage needed: 43079 in NPA, 57084 in NBO ( 33554032 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99916 -11.37020 2 C 1 S Val( 2S) 1.12357 -0.55006 3 C 1 S Ryd( 3S) 0.00154 1.41232 4 C 1 S Ryd( 4S) 0.00008 4.45632 5 C 1 px Val( 2p) 1.09092 -0.27755 6 C 1 px Ryd( 3p) 0.00951 0.85796 7 C 1 py Val( 2p) 0.98920 -0.28322 8 C 1 py Ryd( 3p) 0.00998 0.97330 9 C 1 pz Val( 2p) 0.97938 -0.28891 10 C 1 pz Ryd( 3p) 0.00750 0.93110 11 C 1 dxy Ryd( 3d) 0.00342 2.35899 12 C 1 dxz Ryd( 3d) 0.00173 1.96470 13 C 1 dyz Ryd( 3d) 0.00539 2.17279 14 C 1 dx2y2 Ryd( 3d) 0.00255 2.26508 15 C 1 dz2 Ryd( 3d) 0.00434 2.21857 16 C 2 S Cor( 1S) 1.99923 -11.32073 17 C 2 S Val( 2S) 0.75564 -0.16857 18 C 2 S Ryd( 3S) 0.00756 1.15545 19 C 2 S Ryd( 4S) 0.00058 3.92245 20 C 2 px Val( 2p) 0.85162 -0.05172 21 C 2 px Ryd( 3p) 0.00591 0.87087 22 C 2 py Val( 2p) 0.70263 0.06993 23 C 2 py Ryd( 3p) 0.02515 0.88797 24 C 2 pz Val( 2p) 0.65910 -0.06044 25 C 2 pz Ryd( 3p) 0.00414 0.75674 26 C 2 dxy Ryd( 3d) 0.00517 2.83654 27 C 2 dxz Ryd( 3d) 0.00095 2.15576 28 C 2 dyz Ryd( 3d) 0.00383 2.50934 29 C 2 dx2y2 Ryd( 3d) 0.00344 2.84441 30 C 2 dz2 Ryd( 3d) 0.00094 2.58129 31 O 3 S Cor( 1S) 1.99975 -20.32677 32 O 3 S Val( 2S) 1.70050 -1.18670 33 O 3 S Ryd( 3S) 0.00076 2.08599 34 O 3 S Ryd( 4S) 0.00013 3.74745 35 O 3 px Val( 2p) 1.85376 -0.47336 36 O 3 px Ryd( 3p) 0.00248 1.42444 37 O 3 py Val( 2p) 1.61745 -0.46921 38 O 3 py Ryd( 3p) 0.00054 1.61104 39 O 3 pz Val( 2p) 1.48095 -0.35404 40 O 3 pz Ryd( 3p) 0.00056 1.28912 41 O 3 dxy Ryd( 3d) 0.00628 2.34741 42 O 3 dxz Ryd( 3d) 0.00068 2.06308 43 O 3 dyz Ryd( 3d) 0.00700 2.12475 44 O 3 dx2y2 Ryd( 3d) 0.00642 2.53363 45 O 3 dz2 Ryd( 3d) 0.00183 2.27448 46 O 4 S Cor( 1S) 1.99974 -20.44355 47 O 4 S Val( 2S) 1.68129 -1.21657 48 O 4 S Ryd( 3S) 0.00114 1.81812 49 O 4 S Ryd( 4S) 0.00008 4.02948 50 O 4 px Val( 2p) 1.50850 -0.43913 51 O 4 px Ryd( 3p) 0.00147 1.49311 52 O 4 py Val( 2p) 1.71895 -0.52484 53 O 4 py Ryd( 3p) 0.00149 1.34876 54 O 4 pz Val( 2p) 1.85473 -0.53403 55 O 4 pz Ryd( 3p) 0.00115 1.20661 56 O 4 dxy Ryd( 3d) 0.00263 2.85578 57 O 4 dxz Ryd( 3d) 0.00004 2.06742 58 O 4 dyz Ryd( 3d) 0.00274 2.16616 59 O 4 dx2y2 Ryd( 3d) 0.00154 2.51409 60 O 4 dz2 Ryd( 3d) 0.00114 2.58253 61 H 5 S Val( 1S) 0.44366 0.29724 62 H 5 S Ryd( 2S) 0.00148 0.74198 63 Cl 6 S Cor( 1S) 2.00000 -103.35014 64 Cl 6 S Cor( 2S) 1.99973 -11.77113 65 Cl 6 S Val( 3S) 1.84051 -1.27502 66 Cl 6 S Ryd( 4S) 0.00533 0.68791 67 Cl 6 S Ryd( 5S) 0.00002 4.64547 68 Cl 6 px Cor( 2p) 1.99999 -8.06080 69 Cl 6 px Val( 3p) 1.94412 -0.48725 70 Cl 6 px Ryd( 4p) 0.00253 0.66410 71 Cl 6 py Cor( 2p) 1.99996 -8.06117 72 Cl 6 py Val( 3p) 1.71999 -0.43680 73 Cl 6 py Ryd( 4p) 0.00365 0.64616 74 Cl 6 pz Cor( 2p) 1.99992 -8.06163 75 Cl 6 pz Val( 3p) 1.41989 -0.36823 76 Cl 6 pz Ryd( 4p) 0.00464 0.62157 77 Cl 6 dxy Ryd( 3d) 0.00060 1.16407 78 Cl 6 dxz Ryd( 3d) 0.00094 1.22415 79 Cl 6 dyz Ryd( 3d) 0.00549 1.32510 80 Cl 6 dx2y2 Ryd( 3d) 0.00072 1.18156 81 Cl 6 dz2 Ryd( 3d) 0.00281 1.31972 82 Cl 7 S Cor( 1S) 2.00000 -103.35015 83 Cl 7 S Cor( 2S) 1.99973 -11.77112 84 Cl 7 S Val( 3S) 1.84050 -1.27502 85 Cl 7 S Ryd( 4S) 0.00533 0.68789 86 Cl 7 S Ryd( 5S) 0.00002 4.64547 87 Cl 7 px Cor( 2p) 1.99999 -8.06081 88 Cl 7 px Val( 3p) 1.94406 -0.48724 89 Cl 7 px Ryd( 4p) 0.00253 0.66409 90 Cl 7 py Cor( 2p) 1.99996 -8.06117 91 Cl 7 py Val( 3p) 1.71971 -0.43674 92 Cl 7 py Ryd( 4p) 0.00365 0.64613 93 Cl 7 pz Cor( 2p) 1.99992 -8.06163 94 Cl 7 pz Val( 3p) 1.42022 -0.36831 95 Cl 7 pz Ryd( 4p) 0.00464 0.62158 96 Cl 7 dxy Ryd( 3d) 0.00060 1.16413 97 Cl 7 dxz Ryd( 3d) 0.00094 1.22413 98 Cl 7 dyz Ryd( 3d) 0.00549 1.32510 99 Cl 7 dx2y2 Ryd( 3d) 0.00072 1.18161 100 Cl 7 dz2 Ryd( 3d) 0.00280 1.31961 101 Cl 8 S Cor( 1S) 2.00000 -103.34332 102 Cl 8 S Cor( 2S) 1.99971 -11.76637 103 Cl 8 S Val( 3S) 1.83320 -1.26821 104 Cl 8 S Ryd( 4S) 0.00576 0.71071 105 Cl 8 S Ryd( 5S) 0.00002 4.65513 106 Cl 8 px Cor( 2p) 1.99995 -8.05736 107 Cl 8 px Val( 3p) 1.65948 -0.41822 108 Cl 8 px Ryd( 4p) 0.00309 0.67043 109 Cl 8 py Cor( 2p) 1.99993 -8.05765 110 Cl 8 py Val( 3p) 1.46574 -0.37460 111 Cl 8 py Ryd( 4p) 0.00483 0.62091 112 Cl 8 pz Cor( 2p) 1.99999 -8.05695 113 Cl 8 pz Val( 3p) 1.95744 -0.48759 114 Cl 8 pz Ryd( 4p) 0.00351 0.65294 115 Cl 8 dxy Ryd( 3d) 0.00615 1.38549 116 Cl 8 dxz Ryd( 3d) 0.00033 1.17381 117 Cl 8 dyz Ryd( 3d) 0.00061 1.19447 118 Cl 8 dx2y2 Ryd( 3d) 0.00122 1.26992 119 Cl 8 dz2 Ryd( 3d) 0.00231 1.20861 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22829 1.99916 4.18308 0.04605 6.22829 C 2 0.97411 1.99923 2.96899 0.05767 5.02589 O 3 -0.67911 1.99975 6.65266 0.02670 8.67911 O 4 -0.77664 1.99974 6.76348 0.01342 8.77664 H 5 0.55486 0.00000 0.44366 0.00148 0.44514 Cl 6 0.04917 9.99960 6.92450 0.02673 16.95083 Cl 7 0.04918 9.99960 6.92449 0.02674 16.95082 Cl 8 0.05672 9.99958 6.91586 0.02783 16.94328 ======================================================================= * Total * 0.00000 37.99667 41.77672 0.22662 80.00000 Natural Population -------------------------------------------------------- Core 37.99667 ( 99.9912% of 38) Valence 41.77672 ( 99.4684% of 42) Natural Minimal Basis 79.77338 ( 99.7167% of 80) Natural Rydberg Basis 0.22662 ( 0.2833% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.06)3p( 0.03)3d( 0.02) C 2 [core]2S( 0.76)2p( 2.21)3S( 0.01)3p( 0.04)3d( 0.01) O 3 [core]2S( 1.70)2p( 4.95)3d( 0.02) O 4 [core]2S( 1.68)2p( 5.08)3d( 0.01) H 5 1S( 0.44) Cl 6 [core]3S( 1.84)3p( 5.08)4S( 0.01)3d( 0.01)4p( 0.01) Cl 7 [core]3S( 1.84)3p( 5.08)4S( 0.01)3d( 0.01)4p( 0.01) Cl 8 [core]3S( 1.83)3p( 5.08)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 79.01774 0.98226 19 9 0 12 4 3 0.12 2(2) 1.90 79.01774 0.98226 19 9 0 12 4 3 0.12 3(1) 1.80 79.34470 0.65530 19 8 0 13 0 2 0.12 4(2) 1.80 79.34470 0.65530 19 8 0 13 0 2 0.12 5(1) 1.70 79.34470 0.65530 19 8 0 13 0 2 0.12 6(2) 1.70 79.34470 0.65530 19 8 0 13 0 2 0.12 7(1) 1.60 79.34470 0.65530 19 8 0 13 0 2 0.12 8(2) 1.60 79.34470 0.65530 19 8 0 13 0 2 0.12 9(1) 1.50 78.90783 1.09217 19 7 0 14 0 3 0.67 10(2) 1.50 78.90783 1.09217 19 7 0 14 0 3 0.67 11(1) 1.80 79.34470 0.65530 19 8 0 13 0 2 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 37.99666 ( 99.991% of 38) Valence Lewis 41.34804 ( 98.448% of 42) ================== ============================ Total Lewis 79.34470 ( 99.181% of 80) ----------------------------------------------------- Valence non-Lewis 0.53506 ( 0.669% of 80) Rydberg non-Lewis 0.12024 ( 0.150% of 80) ================== ============================ Total non-Lewis 0.65530 ( 0.819% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98533) BD ( 1) C 1 - C 2 ( 54.81%) 0.7404* C 1 s( 30.42%)p 2.28( 69.43%)d 0.00( 0.15%) 0.0002 0.5514 -0.0097 0.0060 -0.7889 -0.0216 0.2673 0.0086 -0.0001 0.0000 -0.0203 0.0000 0.0000 0.0279 -0.0180 ( 45.19%) 0.6722* C 2 s( 34.36%)p 1.91( 65.48%)d 0.00( 0.17%) -0.0001 0.5858 0.0216 -0.0010 0.7795 -0.0187 -0.2160 0.0142 0.0001 0.0000 -0.0263 0.0000 0.0000 0.0264 -0.0163 2. (1.98540) BD ( 1) C 1 -Cl 6 ( 49.75%) 0.7054* C 1 s( 22.94%)p 3.35( 76.74%)d 0.01( 0.32%) 0.0000 0.4789 0.0055 -0.0018 0.1668 0.0166 -0.4913 -0.0024 0.7057 0.0008 -0.0093 0.0110 -0.0454 -0.0118 0.0281 ( 50.25%) 0.7088*Cl 6 s( 16.20%)p 5.13( 83.05%)d 0.05( 0.75%) 0.0000 0.0002 0.3971 -0.0660 0.0014 0.0000 -0.1360 0.0040 0.0001 0.4981 -0.0331 -0.0001 -0.7484 0.0527 -0.0123 0.0176 -0.0678 -0.0206 0.0443 3. (1.98540) BD ( 1) C 1 -Cl 7 ( 49.75%) 0.7054* C 1 s( 22.94%)p 3.35( 76.74%)d 0.01( 0.32%) 0.0000 0.4789 0.0055 -0.0018 0.1669 0.0166 -0.4915 -0.0024 -0.7054 -0.0008 -0.0093 -0.0110 0.0454 -0.0118 0.0281 ( 50.25%) 0.7088*Cl 7 s( 16.20%)p 5.13( 83.05%)d 0.05( 0.75%) 0.0000 0.0002 0.3971 -0.0660 0.0014 0.0000 -0.1362 0.0041 0.0001 0.4983 -0.0331 0.0001 0.7482 -0.0526 -0.0124 -0.0176 0.0678 -0.0206 0.0443 4. (1.98760) BD ( 1) C 1 -Cl 8 ( 49.91%) 0.7065* C 1 s( 23.71%)p 3.20( 75.97%)d 0.01( 0.32%) 0.0000 0.4870 0.0018 -0.0029 0.5641 0.0143 0.6642 -0.0064 0.0000 0.0000 0.0456 0.0000 0.0000 -0.0106 -0.0316 ( 50.09%) 0.7077*Cl 8 s( 16.86%)p 4.89( 82.39%)d 0.04( 0.74%) 0.0000 0.0002 0.4048 -0.0689 0.0012 -0.0001 -0.5568 0.0349 -0.0001 -0.7140 0.0540 0.0000 0.0001 0.0000 0.0718 0.0000 0.0000 -0.0192 -0.0436 5. (1.99749) BD ( 1) C 2 - O 3 ( 33.79%) 0.5813* C 2 s( 35.66%)p 1.80( 64.16%)d 0.01( 0.18%) -0.0002 0.5963 -0.0319 0.0016 -0.2375 -0.0263 0.7624 0.0569 -0.0001 0.0000 -0.0226 0.0000 0.0000 -0.0338 -0.0137 ( 66.21%) 0.8137* O 3 s( 42.46%)p 1.34( 57.05%)d 0.01( 0.50%) 0.0000 0.6516 -0.0064 -0.0023 0.2042 0.0004 -0.7271 -0.0092 0.0000 0.0000 -0.0315 0.0000 0.0000 -0.0531 -0.0338 6. (1.99080) BD ( 2) C 2 - O 3 ( 27.40%) 0.5234* C 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.9974 -0.0404 0.0000 -0.0127 0.0588 0.0000 0.0000 ( 72.60%) 0.8521* O 3 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9975 -0.0019 0.0000 0.0201 -0.0680 0.0000 0.0000 7. (1.99584) BD ( 1) C 2 - O 4 ( 31.49%) 0.5612* C 2 s( 29.73%)p 2.35( 69.87%)d 0.01( 0.40%) -0.0003 0.5451 -0.0080 -0.0074 -0.5755 -0.0344 -0.6045 -0.0281 0.0000 0.0000 0.0559 0.0000 0.0000 -0.0131 -0.0269 ( 68.51%) 0.8277* O 4 s( 34.63%)p 1.88( 65.26%)d 0.00( 0.11%) 0.0000 0.5885 0.0043 -0.0019 0.5026 0.0026 0.6324 0.0023 0.0000 0.0000 0.0233 0.0000 0.0000 -0.0168 -0.0168 8. (1.98494) BD ( 1) O 4 - H 5 ( 77.94%) 0.8828* O 4 s( 22.56%)p 3.43( 77.30%)d 0.01( 0.15%) 0.0002 -0.4749 0.0058 -0.0046 0.8474 0.0158 -0.2327 0.0216 0.0000 0.0000 0.0325 0.0000 0.0000 -0.0080 0.0187 ( 22.06%) 0.4697* H 5 s(100.00%) -1.0000 0.0062 9. (1.99917) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99923) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99975) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99974) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (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 14. (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 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 3)Cl 6 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 16. (1.99996) 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 17. (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 18. (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 19. (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 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) 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 21. (1.99996) 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 22. (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 23. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99971) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99995) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99993) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 27. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.97632) LP ( 1) O 3 s( 57.47%)p 0.74( 42.45%)d 0.00( 0.07%) -0.0005 0.7581 0.0034 0.0011 -0.1661 -0.0012 0.6300 0.0067 0.0000 0.0000 0.0117 0.0000 0.0000 0.0212 0.0115 29. (1.88058) LP ( 2) O 3 s( 0.01%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0001 0.0079 0.0019 0.0005 -0.9630 0.0056 -0.2634 0.0013 -0.0001 0.0000 0.0483 0.0000 0.0000 -0.0291 0.0001 30. (1.97753) LP ( 1) O 4 s( 42.78%)p 1.34( 57.16%)d 0.00( 0.07%) -0.0002 0.6540 -0.0012 -0.0018 0.1636 -0.0073 -0.7381 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 0.0223 0.0097 31. (1.85758) LP ( 2) O 4 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9992 -0.0078 0.0000 0.0037 0.0382 0.0000 0.0000 32. (1.99276) LP ( 1)Cl 6 s( 83.66%)p 0.19( 16.30%)d 0.00( 0.04%) 0.0000 -0.0003 0.9146 0.0134 -0.0005 0.0000 0.1345 -0.0009 -0.0001 -0.2303 0.0114 0.0002 0.3023 -0.0182 0.0033 -0.0050 0.0156 0.0048 -0.0099 33. (1.96332) LP ( 2)Cl 6 s( 0.39%)p99.99( 99.58%)d 0.06( 0.02%) 0.0000 0.0000 0.0626 0.0008 0.0000 0.0001 -0.9526 -0.0173 0.0000 -0.2968 -0.0043 0.0000 0.0085 -0.0016 -0.0066 0.0119 0.0050 0.0050 -0.0007 34. (1.95915) LP ( 3)Cl 6 s( 0.15%)p99.99( 99.83%)d 0.16( 0.02%) 0.0000 0.0000 0.0385 0.0019 0.0002 0.0000 -0.2348 -0.0047 -0.0001 0.7783 0.0149 0.0000 0.5806 0.0088 -0.0051 0.0006 -0.0033 -0.0068 -0.0127 35. (1.99276) LP ( 1)Cl 7 s( 83.66%)p 0.19( 16.30%)d 0.00( 0.04%) 0.0000 -0.0003 0.9146 0.0134 -0.0005 0.0000 0.1346 -0.0009 -0.0001 -0.2304 0.0114 -0.0002 -0.3021 0.0182 0.0033 0.0050 -0.0156 0.0048 -0.0099 36. (1.96332) LP ( 2)Cl 7 s( 0.39%)p99.99( 99.58%)d 0.06( 0.02%) 0.0000 0.0000 0.0626 0.0008 0.0000 0.0001 -0.9526 -0.0173 0.0000 -0.2967 -0.0043 0.0000 -0.0087 0.0016 -0.0066 -0.0119 -0.0050 0.0050 -0.0007 37. (1.95915) LP ( 3)Cl 7 s( 0.15%)p99.99( 99.83%)d 0.16( 0.02%) 0.0000 0.0000 0.0385 0.0019 0.0002 0.0000 -0.2345 -0.0047 -0.0001 0.7781 0.0149 0.0000 -0.5810 -0.0088 -0.0051 -0.0006 0.0033 -0.0068 -0.0127 38. (1.99262) LP ( 1)Cl 8 s( 82.78%)p 0.21( 17.18%)d 0.00( 0.04%) 0.0000 -0.0003 0.9097 0.0146 -0.0005 0.0001 0.3247 -0.0110 0.0002 0.2568 -0.0191 0.0000 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0031 0.0104 39. (1.96144) LP ( 2)Cl 8 s( 0.80%)p99.99( 99.17%)d 0.03( 0.02%) 0.0000 -0.0001 0.0897 -0.0003 0.0002 0.0001 -0.7599 -0.0135 0.0000 0.6434 0.0098 0.0000 0.0001 0.0000 0.0039 0.0000 0.0000 0.0145 0.0027 40. (1.95873) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0202 0.0000 -0.0108 -0.0116 0.0000 0.0000 41. (0.01095) RY*( 1) C 1 s( 0.02%)p99.99( 89.63%)d99.99( 10.35%) 0.0000 0.0032 -0.0082 0.0097 0.0080 -0.3468 0.0140 -0.8808 0.0000 0.0000 -0.1370 0.0000 0.0001 0.1022 0.2726 42. (0.01032) RY*( 2) C 1 s( 0.28%)p99.99( 86.61%)d46.97( 13.11%) 0.0000 0.0107 -0.0297 0.0424 0.0472 -0.8644 -0.0183 0.3412 0.0000 0.0000 -0.1778 0.0001 -0.0001 0.2551 -0.1854 43. (0.00900) RY*( 3) C 1 s( 0.00%)p 1.00( 81.22%)d 0.23( 18.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0280 0.9008 0.0001 -0.0465 -0.4309 0.0001 0.0002 44. (0.00172) RY*( 4) C 1 s( 49.44%)p 0.11( 5.54%)d 0.91( 45.03%) 0.0000 -0.0010 0.7021 0.0380 0.0003 -0.0113 0.0413 0.2314 0.0000 0.0001 -0.1028 0.0005 0.0005 0.1313 0.6500 45. (0.00165) RY*( 5) C 1 s( 0.00%)p 1.00( 6.11%)d15.38( 93.89%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0132 -0.2468 -0.0002 -0.8729 -0.4207 0.0004 0.0005 46. (0.00151) RY*( 6) C 1 s( 38.90%)p 0.16( 6.39%)d 1.41( 54.72%) 0.0000 0.0012 0.6230 0.0279 -0.0241 -0.1814 -0.0234 -0.1727 0.0000 -0.0001 0.1806 -0.0002 -0.0005 -0.5347 -0.4782 47. (0.00098) RY*( 7) C 1 s( 1.24%)p 0.75( 0.93%)d78.79( 97.83%) 0.0000 -0.0008 0.1108 0.0116 -0.0166 -0.0428 -0.0381 -0.0758 0.0000 -0.0002 0.8443 0.0003 -0.0004 0.5115 -0.0615 48. (0.00094) RY*( 8) C 1 s( 0.00%)p 1.00( 13.11%)d 6.62( 86.89%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0584 0.3574 0.0005 -0.4855 0.7957 0.0002 -0.0005 49. (0.00016) RY*( 9) C 1 s( 12.38%)p 0.87( 10.73%)d 6.21( 76.89%) 0.0000 -0.0013 0.3248 -0.1351 0.0235 0.2980 -0.0118 -0.1335 0.0000 0.0001 -0.4326 0.0002 -0.0001 0.5944 -0.4780 50. (0.00002) RY*(10) C 1 s( 97.74%)p 0.01( 0.85%)d 0.01( 1.41%) 51. (0.02493) RY*( 1) C 2 s( 6.24%)p14.84( 92.64%)d 0.18( 1.12%) 0.0000 0.0289 0.2450 -0.0392 0.0102 0.0261 0.0668 -0.9597 0.0000 0.0000 0.1012 0.0000 0.0000 0.0182 -0.0255 52. (0.00859) RY*( 2) C 2 s( 23.14%)p 1.87( 43.19%)d 1.46( 33.68%) 0.0000 0.0364 0.4777 -0.0432 -0.0569 0.6481 -0.0137 0.0917 0.0000 0.0000 -0.5132 0.0001 0.0000 0.2707 0.0071 53. (0.00473) RY*( 3) C 2 s( 50.51%)p 0.10( 5.03%)d 0.88( 44.46%) 0.0000 -0.0046 0.7097 0.0376 0.0155 0.0195 0.0145 0.2224 0.0000 -0.0002 0.4694 0.0001 0.0004 -0.4729 -0.0256 54. (0.00459) RY*( 4) C 2 s( 0.00%)p 1.00( 7.06%)d13.16( 92.94%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0609 0.2586 0.0002 -0.2926 -0.9186 -0.0002 0.0001 55. (0.00321) RY*( 5) C 2 s( 0.00%)p 1.00( 92.49%)d 0.08( 7.51%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0280 0.9613 0.0000 0.1625 0.2207 -0.0001 0.0000 56. (0.00178) RY*( 6) C 2 s( 35.12%)p 1.15( 40.54%)d 0.69( 24.34%) 0.0000 -0.0202 0.4097 0.4277 -0.0325 -0.6332 0.0086 0.0573 0.0000 0.0000 -0.2081 0.0001 0.0000 0.4450 -0.0454 57. (0.00122) RY*( 7) C 2 s( 2.90%)p 1.63( 4.75%)d31.80( 92.35%) 0.0000 -0.0101 -0.0090 0.1699 -0.0025 -0.1882 -0.0415 -0.1015 0.0000 0.0000 -0.6485 0.0000 -0.0001 -0.7047 0.0805 58. (0.00023) RY*( 8) C 2 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0001 0.0000 0.0000 -0.0276 0.0861 -0.0001 -0.9422 0.3225 0.0000 -0.0004 59. (0.00020) RY*( 9) C 2 s( 75.32%)p 0.18( 13.48%)d 0.15( 11.20%) 0.0000 0.0086 -0.1959 0.8454 0.0112 0.3634 -0.0001 -0.0511 0.0000 0.0000 0.1587 0.0003 -0.0001 -0.0624 -0.2879 60. (0.00003) RY*(10) C 2 s( 7.02%)p 0.12( 0.88%)d13.11( 92.10%) 61. (0.00301) RY*( 1) O 3 s( 4.90%)p17.95( 87.91%)d 1.47( 7.19%) 0.0000 0.0033 0.2064 -0.0797 0.0219 0.8912 -0.0041 0.2906 0.0000 0.0001 0.2583 0.0000 0.0000 -0.0612 0.0382 62. (0.00063) RY*( 2) O 3 s( 86.65%)p 0.06( 5.04%)d 0.10( 8.32%) 0.0000 0.0029 0.9298 0.0445 -0.0105 -0.1818 -0.0155 0.1303 0.0000 0.0002 -0.2298 0.0000 0.0001 0.1414 0.1018 63. (0.00060) RY*( 3) O 3 s( 0.00%)p 1.00( 89.98%)d 0.11( 10.02%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0209 -0.9483 0.0000 0.2365 -0.2104 0.0000 0.0000 64. (0.00023) RY*( 4) O 3 s( 29.24%)p 0.28( 8.30%)d 2.14( 62.45%) 0.0000 -0.0194 0.1234 0.5261 -0.0053 0.1324 0.0566 -0.2496 0.0000 0.0000 -0.2188 0.0000 -0.0001 -0.6746 -0.3487 65. (0.00012) RY*( 5) O 3 s( 32.02%)p 1.41( 45.23%)d 0.71( 22.75%) 0.0000 0.0005 -0.2583 0.5034 -0.0231 0.0208 -0.0134 0.6717 0.0000 0.0000 -0.4263 0.0000 0.0000 0.2024 0.0693 66. (0.00004) RY*( 6) O 3 s( 20.79%)p 0.62( 12.83%)d 3.19( 66.38%) 67. (0.00002) RY*( 7) O 3 s( 23.17%)p 1.79( 41.50%)d 1.52( 35.33%) 68. (0.00001) RY*( 8) O 3 s( 0.00%)p 1.00( 4.63%)d20.61( 95.37%) 69. (0.00001) RY*( 9) O 3 s( 0.00%)p 1.00( 5.90%)d15.96( 94.10%) 70. (0.00000) RY*(10) O 3 s( 3.30%)p 0.00( 0.01%)d29.32( 96.69%) 71. (0.00204) RY*( 1) O 4 s( 29.74%)p 2.23( 66.32%)d 0.13( 3.94%) 0.0000 -0.0017 0.5447 0.0266 -0.0116 -0.6586 -0.0009 0.4789 0.0000 -0.0002 0.1464 0.0000 0.0000 -0.1339 -0.0046 72. (0.00105) RY*( 2) O 4 s( 0.00%)p 1.00( 98.81%)d 0.01( 1.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0036 0.9940 0.0000 0.0275 0.1055 0.0000 0.0000 73. (0.00078) RY*( 3) O 4 s( 54.01%)p 0.77( 41.59%)d 0.08( 4.39%) 0.0000 -0.0058 0.7336 0.0434 0.0028 0.1463 -0.0016 -0.6281 0.0000 0.0001 0.1218 0.0000 0.0000 0.1620 -0.0536 74. (0.00008) RY*( 4) O 4 s( 14.44%)p 5.50( 79.41%)d 0.43( 6.15%) 75. (0.00004) RY*( 5) O 4 s( 79.67%)p 0.02( 1.65%)d 0.23( 18.68%) 76. (0.00001) RY*( 6) O 4 s( 21.48%)p 0.04( 0.85%)d 3.62( 77.67%) 77. (0.00002) RY*( 7) O 4 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 78. (0.00002) RY*( 8) O 4 s( 0.00%)p 1.00( 1.26%)d78.43( 98.74%) 79. (0.00001) RY*( 9) O 4 s( 0.17%)p52.56( 9.04%)d99.99( 90.79%) 80. (0.00001) RY*(10) O 4 s( 0.52%)p 2.74( 1.42%)d99.99( 98.06%) 81. (0.00149) RY*( 1) H 5 s(100.00%) 0.0062 1.0000 82. (0.00282) RY*( 1)Cl 6 s( 3.20%)p26.64( 85.17%)d 3.64( 11.63%) 0.0000 0.0000 0.0033 0.1775 0.0215 0.0000 -0.0028 0.0123 0.0000 0.0204 -0.6773 0.0000 -0.0110 -0.6263 -0.0462 0.0273 -0.1596 -0.1154 -0.2732 83. (0.00268) RY*( 2)Cl 6 s( 17.92%)p 3.77( 67.61%)d 0.81( 14.48%) 0.0000 0.0000 0.0078 0.4204 0.0483 0.0000 -0.0148 0.6703 0.0000 0.0242 0.3909 0.0000 -0.0426 -0.2670 -0.2422 0.2687 0.0141 0.1120 -0.0340 84. (0.00188) RY*( 3)Cl 6 s( 37.06%)p 1.54( 57.11%)d 0.16( 5.83%) 0.0000 0.0000 0.0109 0.6047 0.0694 0.0000 -0.0048 -0.5945 0.0000 0.0391 0.3587 0.0000 -0.0629 -0.2889 0.1524 -0.1620 0.0125 0.0277 0.0891 85. (0.00011) RY*( 4)Cl 6 s( 4.00%)p 4.14( 16.57%)d19.84( 79.43%) 0.0000 0.0000 -0.0097 0.1711 0.1033 0.0000 0.0212 -0.2468 0.0000 -0.0344 -0.1555 0.0000 0.0515 0.2762 -0.5474 0.3179 -0.5513 0.2096 0.2136 86. (0.00008) RY*( 5)Cl 6 s( 0.93%)p 8.24( 7.70%)d97.76( 91.37%) 87. (0.00008) RY*( 6)Cl 6 s( 0.82%)p 8.90( 7.28%)d99.99( 91.90%) 88. (0.00003) RY*( 7)Cl 6 s( 13.13%)p 1.64( 21.50%)d 4.98( 65.37%) 89. (0.00000) RY*( 8)Cl 6 s( 98.23%)p 0.00( 0.12%)d 0.02( 1.65%) 90. (0.00001) RY*( 9)Cl 6 s( 4.35%)p 2.17( 9.44%)d19.84( 86.21%) 91. (0.00001) RY*(10)Cl 6 s( 19.96%)p 1.44( 28.75%)d 2.57( 51.29%) 92. (0.00282) RY*( 1)Cl 7 s( 3.19%)p26.67( 85.18%)d 3.64( 11.63%) 0.0000 0.0000 0.0033 0.1774 0.0215 0.0000 -0.0028 0.0119 0.0000 0.0204 -0.6772 0.0000 0.0110 0.6265 -0.0462 -0.0271 0.1594 -0.1155 -0.2733 93. (0.00268) RY*( 2)Cl 7 s( 17.92%)p 3.77( 67.60%)d 0.81( 14.48%) 0.0000 0.0000 0.0078 0.4205 0.0483 0.0000 -0.0148 0.6702 0.0000 0.0242 0.3908 0.0000 0.0426 0.2672 -0.2423 -0.2685 -0.0141 0.1121 -0.0342 94. (0.00188) RY*( 3)Cl 7 s( 37.06%)p 1.54( 57.11%)d 0.16( 5.83%) 0.0000 0.0000 0.0109 0.6047 0.0694 0.0000 -0.0048 -0.5946 0.0000 0.0391 0.3588 0.0000 0.0629 0.2886 0.1524 0.1619 -0.0124 0.0277 0.0892 95. (0.00011) RY*( 4)Cl 7 s( 4.00%)p 4.14( 16.56%)d19.85( 79.43%) 0.0000 0.0000 -0.0097 0.1710 0.1033 0.0000 0.0213 -0.2467 0.0000 -0.0344 -0.1556 0.0000 -0.0515 -0.2762 -0.5477 -0.3177 0.5515 0.2094 0.2132 96. (0.00008) RY*( 5)Cl 7 s( 0.93%)p 8.24( 7.70%)d97.81( 91.37%) 97. (0.00008) RY*( 6)Cl 7 s( 0.82%)p 8.90( 7.28%)d99.99( 91.90%) 98. (0.00003) RY*( 7)Cl 7 s( 13.13%)p 1.64( 21.50%)d 4.98( 65.37%) 99. (0.00000) RY*( 8)Cl 7 s( 98.23%)p 0.00( 0.12%)d 0.02( 1.65%) 100. (0.00001) RY*( 9)Cl 7 s( 4.35%)p 2.17( 9.44%)d19.84( 86.21%) 101. (0.00001) RY*(10)Cl 7 s( 19.96%)p 1.44( 28.75%)d 2.57( 51.29%) 102. (0.00304) RY*( 1)Cl 8 s( 0.00%)p 1.00( 88.78%)d 0.13( 11.22%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0139 0.9421 0.0000 0.1588 0.2950 0.0000 -0.0001 103. (0.00267) RY*( 2)Cl 8 s( 17.80%)p 3.76( 66.97%)d 0.86( 15.23%) 0.0000 0.0000 0.0082 0.4191 0.0478 0.0000 -0.0383 0.3811 0.0000 -0.0358 -0.7223 0.0000 0.0000 0.0000 0.1117 0.0000 0.0000 0.3663 -0.0755 104. (0.00177) RY*( 3)Cl 8 s( 41.97%)p 1.30( 54.62%)d 0.08( 3.41%) 0.0000 0.0000 0.0126 0.6433 0.0754 0.0000 -0.0451 -0.7297 0.0000 -0.0645 -0.0869 0.0000 0.0000 -0.0001 -0.0965 0.0000 -0.0001 -0.1500 -0.0482 105. (0.00016) RY*( 4)Cl 8 s( 2.19%)p 0.79( 1.72%)d43.93( 96.09%) 0.0000 0.0000 -0.0141 0.1213 0.0834 0.0000 0.0488 0.0610 0.0000 0.0627 0.0848 0.0000 0.0000 0.0000 0.8988 -0.0001 -0.0001 -0.3460 -0.1827 106. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 8.76%)d10.41( 91.24%) 107. (0.00010) RY*( 6)Cl 8 s( 2.55%)p 7.62( 19.44%)d30.56( 78.01%) 108. (0.00002) RY*( 7)Cl 8 s( 40.89%)p 1.00( 40.69%)d 0.45( 18.42%) 109. (0.00002) RY*( 8)Cl 8 s( 0.00%)p 1.00( 2.49%)d39.22( 97.51%) 110. (0.00001) RY*( 9)Cl 8 s( 3.82%)p 3.86( 14.72%)d21.35( 81.47%) 111. (0.00000) RY*(10)Cl 8 s( 90.35%)p 0.03( 3.09%)d 0.07( 6.56%) 112. (0.10268) BD*( 1) C 1 - C 2 ( 45.19%) 0.6722* C 1 s( 30.42%)p 2.28( 69.43%)d 0.00( 0.15%) -0.0002 -0.5514 0.0097 -0.0060 0.7889 0.0216 -0.2673 -0.0086 0.0001 0.0000 0.0203 0.0000 0.0000 -0.0279 0.0180 ( 54.81%) -0.7404* C 2 s( 34.36%)p 1.91( 65.48%)d 0.00( 0.17%) 0.0001 -0.5858 -0.0216 0.0010 -0.7795 0.0187 0.2160 -0.0142 -0.0001 0.0000 0.0263 0.0000 0.0000 -0.0264 0.0163 113. (0.06178) BD*( 1) C 1 -Cl 6 ( 50.25%) 0.7088* C 1 s( 22.94%)p 3.35( 76.74%)d 0.01( 0.32%) 0.0000 0.4789 0.0055 -0.0018 0.1668 0.0166 -0.4913 -0.0024 0.7057 0.0008 -0.0093 0.0110 -0.0454 -0.0118 0.0281 ( 49.75%) -0.7054*Cl 6 s( 16.20%)p 5.13( 83.05%)d 0.05( 0.75%) 0.0000 0.0002 0.3971 -0.0660 0.0014 0.0000 -0.1360 0.0040 0.0001 0.4981 -0.0331 -0.0001 -0.7484 0.0527 -0.0123 0.0176 -0.0678 -0.0206 0.0443 114. (0.06178) BD*( 1) C 1 -Cl 7 ( 50.25%) 0.7088* C 1 s( 22.94%)p 3.35( 76.74%)d 0.01( 0.32%) 0.0000 0.4789 0.0055 -0.0018 0.1669 0.0166 -0.4915 -0.0024 -0.7054 -0.0008 -0.0093 -0.0110 0.0454 -0.0118 0.0281 ( 49.75%) -0.7054*Cl 7 s( 16.20%)p 5.13( 83.05%)d 0.05( 0.75%) 0.0000 0.0002 0.3971 -0.0660 0.0014 0.0000 -0.1362 0.0041 0.0001 0.4983 -0.0331 0.0001 0.7482 -0.0526 -0.0124 -0.0176 0.0678 -0.0206 0.0443 115. (0.05498) BD*( 1) C 1 -Cl 8 ( 50.09%) 0.7077* C 1 s( 23.71%)p 3.20( 75.97%)d 0.01( 0.32%) 0.0000 0.4870 0.0018 -0.0029 0.5641 0.0143 0.6642 -0.0064 0.0000 0.0000 0.0456 0.0000 0.0000 -0.0106 -0.0316 ( 49.91%) -0.7065*Cl 8 s( 16.86%)p 4.89( 82.39%)d 0.04( 0.74%) 0.0000 0.0002 0.4048 -0.0689 0.0012 -0.0001 -0.5568 0.0349 -0.0001 -0.7140 0.0540 0.0000 0.0001 0.0000 0.0718 0.0000 0.0000 -0.0192 -0.0436 116. (0.01968) BD*( 1) C 2 - O 3 ( 66.21%) 0.8137* C 2 s( 35.66%)p 1.80( 64.16%)d 0.01( 0.18%) -0.0002 0.5963 -0.0319 0.0016 -0.2375 -0.0263 0.7624 0.0569 -0.0001 0.0000 -0.0226 0.0000 0.0000 -0.0338 -0.0137 ( 33.79%) -0.5813* O 3 s( 42.46%)p 1.34( 57.05%)d 0.01( 0.50%) 0.0000 0.6516 -0.0064 -0.0023 0.2042 0.0004 -0.7271 -0.0092 0.0000 0.0000 -0.0315 0.0000 0.0000 -0.0531 -0.0338 117. (0.15777) BD*( 2) C 2 - O 3 ( 72.60%) 0.8521* C 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.9974 -0.0404 0.0000 -0.0127 0.0588 0.0000 0.0000 ( 27.40%) -0.5234* O 3 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9975 -0.0019 0.0000 0.0201 -0.0680 0.0000 0.0000 118. (0.06894) BD*( 1) C 2 - O 4 ( 68.51%) 0.8277* C 2 s( 29.73%)p 2.35( 69.87%)d 0.01( 0.40%) -0.0003 0.5451 -0.0080 -0.0074 -0.5755 -0.0344 -0.6045 -0.0281 0.0000 0.0000 0.0559 0.0000 0.0000 -0.0131 -0.0269 ( 31.49%) -0.5612* O 4 s( 34.63%)p 1.88( 65.26%)d 0.00( 0.11%) 0.0000 0.5885 0.0043 -0.0019 0.5026 0.0026 0.6324 0.0023 0.0000 0.0000 0.0233 0.0000 0.0000 -0.0168 -0.0168 119. (0.00746) BD*( 1) O 4 - H 5 ( 22.06%) 0.4697* O 4 s( 22.56%)p 3.43( 77.30%)d 0.01( 0.15%) -0.0002 0.4749 -0.0058 0.0046 -0.8474 -0.0158 0.2327 -0.0216 0.0000 0.0000 -0.0325 0.0000 0.0000 0.0080 -0.0187 ( 77.94%) -0.8828* H 5 s(100.00%) 1.0000 -0.0062 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 90.0 161.6 -- -- -- 90.0 345.1 3.5 2. BD ( 1) C 1 -Cl 6 34.9 285.4 36.7 290.4 3.4 -- -- -- 3. BD ( 1) C 1 -Cl 7 145.1 285.4 143.3 290.4 3.4 -- -- -- 4. BD ( 1) C 1 -Cl 8 90.0 51.9 90.0 48.7 3.3 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 105.6 90.0 107.8 2.3 -- -- -- 6. BD ( 2) C 2 - O 3 90.0 105.6 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - O 4 90.0 231.9 90.0 226.0 5.8 -- -- -- 8. BD ( 1) O 4 - H 5 90.0 159.4 90.0 166.3 6.9 -- -- -- 28. LP ( 1) O 3 -- -- 90.0 104.7 -- -- -- -- 29. LP ( 2) O 3 -- -- 90.0 195.3 -- -- -- -- 30. LP ( 1) O 4 -- -- 90.0 282.0 -- -- -- -- 31. LP ( 2) O 4 -- -- 0.0 0.0 -- -- -- -- 33. LP ( 2)Cl 6 -- -- 89.6 197.2 -- -- -- -- 34. LP ( 3)Cl 6 -- -- 54.6 106.8 -- -- -- -- 36. LP ( 2)Cl 7 -- -- 90.4 197.2 -- -- -- -- 37. LP ( 3)Cl 7 -- -- 125.5 106.8 -- -- -- -- 39. LP ( 2)Cl 8 -- -- 90.0 139.8 -- -- -- -- 40. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 112. BD*( 1) C 1 - C 2 90.0 161.6 -- -- -- 90.0 345.1 3.5 117. BD*( 2) C 2 - O 3 90.0 105.6 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 / 61. RY*( 1) O 3 2.48 2.59 0.072 1. BD ( 1) C 1 - C 2 / 71. RY*( 1) O 4 1.56 2.58 0.057 1. BD ( 1) C 1 - C 2 / 84. RY*( 3)Cl 6 0.61 1.67 0.029 1. BD ( 1) C 1 - C 2 / 94. RY*( 3)Cl 7 0.61 1.67 0.029 1. BD ( 1) C 1 - C 2 /104. RY*( 3)Cl 8 0.59 1.69 0.028 1. BD ( 1) C 1 - C 2 /116. BD*( 1) C 2 - O 3 0.78 1.81 0.034 1. BD ( 1) C 1 - C 2 /119. BD*( 1) O 4 - H 5 3.58 1.63 0.068 2. BD ( 1) C 1 -Cl 6 / 52. RY*( 2) C 2 0.54 2.49 0.033 2. BD ( 1) C 1 -Cl 6 / 55. RY*( 5) C 2 0.93 1.85 0.037 2. BD ( 1) C 1 -Cl 6 / 92. RY*( 1)Cl 7 1.23 1.64 0.040 2. BD ( 1) C 1 -Cl 6 /102. RY*( 1)Cl 8 0.96 1.63 0.035 2. BD ( 1) C 1 -Cl 6 /116. BD*( 1) C 2 - O 3 1.73 1.82 0.050 2. BD ( 1) C 1 -Cl 6 /117. BD*( 2) C 2 - O 3 2.64 1.12 0.050 3. BD ( 1) C 1 -Cl 7 / 52. RY*( 2) C 2 0.54 2.49 0.033 3. BD ( 1) C 1 -Cl 7 / 55. RY*( 5) C 2 0.93 1.85 0.037 3. BD ( 1) C 1 -Cl 7 / 82. RY*( 1)Cl 6 1.23 1.64 0.040 3. BD ( 1) C 1 -Cl 7 /102. RY*( 1)Cl 8 0.96 1.63 0.035 3. BD ( 1) C 1 -Cl 7 /116. BD*( 1) C 2 - O 3 1.73 1.82 0.050 3. BD ( 1) C 1 -Cl 7 /117. BD*( 2) C 2 - O 3 2.64 1.12 0.050 4. BD ( 1) C 1 -Cl 8 / 51. RY*( 1) C 2 2.03 1.87 0.055 4. BD ( 1) C 1 -Cl 8 / 83. RY*( 2)Cl 6 0.91 1.69 0.035 4. BD ( 1) C 1 -Cl 8 / 93. RY*( 2)Cl 7 0.91 1.69 0.035 4. BD ( 1) C 1 -Cl 8 /118. BD*( 1) C 2 - O 4 3.00 1.58 0.062 5. BD ( 1) C 2 - O 3 / 41. RY*( 1) C 1 0.59 2.46 0.034 5. BD ( 1) C 2 - O 3 / 42. RY*( 2) C 1 0.50 2.42 0.031 5. BD ( 1) C 2 - O 3 / 51. RY*( 1) C 2 1.56 2.35 0.054 5. BD ( 1) C 2 - O 3 /112. BD*( 1) C 1 - C 2 1.42 1.93 0.048 6. BD ( 2) C 2 - O 3 / 72. RY*( 2) O 4 1.06 1.78 0.039 6. BD ( 2) C 2 - O 3 /113. BD*( 1) C 1 -Cl 6 1.96 0.84 0.037 6. BD ( 2) C 2 - O 3 /114. BD*( 1) C 1 -Cl 7 1.96 0.84 0.037 7. BD ( 1) C 2 - O 4 / 41. RY*( 1) C 1 0.53 2.28 0.031 7. BD ( 1) C 2 - O 4 / 42. RY*( 2) C 1 0.76 2.25 0.037 7. BD ( 1) C 2 - O 4 / 51. RY*( 1) C 2 0.54 2.17 0.031 7. BD ( 1) C 2 - O 4 /115. BD*( 1) C 1 -Cl 8 1.80 1.55 0.048 8. BD ( 1) O 4 - H 5 / 51. RY*( 1) C 2 1.99 1.90 0.055 8. BD ( 1) O 4 - H 5 / 52. RY*( 2) C 2 1.16 2.53 0.048 8. BD ( 1) O 4 - H 5 /112. BD*( 1) C 1 - C 2 7.65 1.48 0.097 8. BD ( 1) O 4 - H 5 /116. BD*( 1) C 2 - O 3 0.91 1.85 0.037 9. CR ( 1) C 1 / 52. RY*( 2) C 2 0.66 12.90 0.082 9. CR ( 1) C 1 / 56. RY*( 6) C 2 0.80 13.11 0.091 9. CR ( 1) C 1 /112. BD*( 1) C 1 - C 2 0.84 11.86 0.091 9. CR ( 1) C 1 /116. BD*( 1) C 2 - O 3 0.74 12.23 0.085 10. CR ( 1) C 2 / 42. RY*( 2) C 1 2.89 12.30 0.169 10. CR ( 1) C 2 /118. BD*( 1) C 2 - O 4 0.59 11.93 0.076 10. CR ( 1) C 2 /119. BD*( 1) O 4 - H 5 0.57 11.99 0.074 11. CR ( 1) O 3 / 51. RY*( 1) C 2 6.99 21.23 0.346 11. CR ( 1) O 3 /112. BD*( 1) C 1 - C 2 0.94 20.81 0.128 11. CR ( 1) O 3 /118. BD*( 1) C 2 - O 4 0.65 20.93 0.106 12. CR ( 1) O 4 / 51. RY*( 1) C 2 1.99 21.35 0.185 12. CR ( 1) O 4 / 52. RY*( 2) C 2 1.98 21.98 0.187 12. CR ( 1) O 4 /116. BD*( 1) C 2 - O 3 0.79 21.30 0.117 14. CR ( 2)Cl 6 / 41. RY*( 1) C 1 0.68 12.79 0.083 14. CR ( 2)Cl 6 / 42. RY*( 2) C 1 0.50 12.75 0.072 14. CR ( 2)Cl 6 / 43. RY*( 3) C 1 2.22 12.82 0.151 19. CR ( 2)Cl 7 / 41. RY*( 1) C 1 0.68 12.79 0.083 19. CR ( 2)Cl 7 / 42. RY*( 2) C 1 0.50 12.75 0.072 19. CR ( 2)Cl 7 / 43. RY*( 3) C 1 2.22 12.82 0.151 24. CR ( 2)Cl 8 / 41. RY*( 1) C 1 3.23 12.78 0.182 28. LP ( 1) O 3 / 51. RY*( 1) C 2 21.02 1.89 0.178 28. LP ( 1) O 3 / 52. RY*( 2) C 2 1.25 2.52 0.050 28. LP ( 1) O 3 / 59. RY*( 9) C 2 0.50 4.47 0.043 28. LP ( 1) O 3 /112. BD*( 1) C 1 - C 2 3.46 1.47 0.065 28. LP ( 1) O 3 /118. BD*( 1) C 2 - O 4 2.61 1.59 0.058 29. LP ( 2) O 3 / 52. RY*( 2) C 2 3.04 2.01 0.072 29. LP ( 2) O 3 / 53. RY*( 3) C 2 2.26 2.41 0.068 29. LP ( 2) O 3 / 56. RY*( 6) C 2 1.07 2.21 0.045 29. LP ( 2) O 3 / 66. RY*( 6) O 3 0.62 2.65 0.037 29. LP ( 2) O 3 /112. BD*( 1) C 1 - C 2 32.66 0.96 0.159 29. LP ( 2) O 3 /118. BD*( 1) C 2 - O 4 39.13 1.08 0.186 30. LP ( 1) O 4 / 51. RY*( 1) C 2 3.89 1.79 0.074 30. LP ( 1) O 4 / 52. RY*( 2) C 2 1.44 2.42 0.053 30. LP ( 1) O 4 / 53. RY*( 3) C 2 1.33 2.82 0.055 30. LP ( 1) O 4 / 56. RY*( 6) C 2 0.60 2.62 0.036 30. LP ( 1) O 4 /112. BD*( 1) C 1 - C 2 0.54 1.37 0.025 30. LP ( 1) O 4 /115. BD*( 1) C 1 -Cl 8 0.77 1.17 0.027 30. LP ( 1) O 4 /116. BD*( 1) C 2 - O 3 10.97 1.74 0.123 31. LP ( 2) O 4 / 54. RY*( 4) C 2 4.05 2.85 0.099 31. LP ( 2) O 4 /117. BD*( 2) C 2 - O 3 70.08 0.69 0.198 32. LP ( 1)Cl 6 / 41. RY*( 1) C 1 1.12 2.23 0.045 32. LP ( 1)Cl 6 / 42. RY*( 2) C 1 0.85 2.19 0.039 32. LP ( 1)Cl 6 / 43. RY*( 3) C 1 3.38 2.26 0.078 32. LP ( 1)Cl 6 /112. BD*( 1) C 1 - C 2 0.56 1.70 0.028 32. LP ( 1)Cl 6 /114. BD*( 1) C 1 -Cl 7 0.62 1.48 0.027 32. LP ( 1)Cl 6 /115. BD*( 1) C 1 -Cl 8 0.62 1.50 0.027 33. LP ( 2)Cl 6 / 41. RY*( 1) C 1 0.62 1.51 0.028 33. LP ( 2)Cl 6 / 42. RY*( 2) C 1 0.76 1.47 0.030 33. LP ( 2)Cl 6 / 45. RY*( 5) C 1 0.69 2.40 0.037 33. LP ( 2)Cl 6 /112. BD*( 1) C 1 - C 2 4.75 0.98 0.062 33. LP ( 2)Cl 6 /115. BD*( 1) C 1 -Cl 8 8.21 0.78 0.072 33. LP ( 2)Cl 6 /117. BD*( 2) C 2 - O 3 1.40 0.65 0.028 34. LP ( 3)Cl 6 / 41. RY*( 1) C 1 0.82 1.51 0.032 34. LP ( 3)Cl 6 / 43. RY*( 3) C 1 0.61 1.54 0.028 34. LP ( 3)Cl 6 /112. BD*( 1) C 1 - C 2 1.45 0.98 0.034 34. LP ( 3)Cl 6 /114. BD*( 1) C 1 -Cl 7 11.42 0.76 0.084 34. LP ( 3)Cl 6 /115. BD*( 1) C 1 -Cl 8 2.36 0.78 0.038 34. LP ( 3)Cl 6 /117. BD*( 2) C 2 - O 3 0.53 0.65 0.017 35. LP ( 1)Cl 7 / 41. RY*( 1) C 1 1.12 2.23 0.045 35. LP ( 1)Cl 7 / 42. RY*( 2) C 1 0.86 2.19 0.039 35. LP ( 1)Cl 7 / 43. RY*( 3) C 1 3.38 2.26 0.078 35. LP ( 1)Cl 7 /112. BD*( 1) C 1 - C 2 0.56 1.70 0.028 35. LP ( 1)Cl 7 /113. BD*( 1) C 1 -Cl 6 0.62 1.48 0.027 35. LP ( 1)Cl 7 /115. BD*( 1) C 1 -Cl 8 0.62 1.50 0.027 36. LP ( 2)Cl 7 / 41. RY*( 1) C 1 0.62 1.51 0.028 36. LP ( 2)Cl 7 / 42. RY*( 2) C 1 0.76 1.47 0.030 36. LP ( 2)Cl 7 / 45. RY*( 5) C 1 0.69 2.40 0.037 36. LP ( 2)Cl 7 /112. BD*( 1) C 1 - C 2 4.75 0.98 0.062 36. LP ( 2)Cl 7 /115. BD*( 1) C 1 -Cl 8 8.21 0.78 0.072 36. LP ( 2)Cl 7 /117. BD*( 2) C 2 - O 3 1.40 0.65 0.028 37. LP ( 3)Cl 7 / 41. RY*( 1) C 1 0.82 1.51 0.032 37. LP ( 3)Cl 7 / 43. RY*( 3) C 1 0.61 1.54 0.028 37. LP ( 3)Cl 7 /112. BD*( 1) C 1 - C 2 1.45 0.98 0.034 37. LP ( 3)Cl 7 /113. BD*( 1) C 1 -Cl 6 11.43 0.76 0.084 37. LP ( 3)Cl 7 /115. BD*( 1) C 1 -Cl 8 2.36 0.78 0.038 37. LP ( 3)Cl 7 /117. BD*( 2) C 2 - O 3 0.53 0.65 0.017 38. LP ( 1)Cl 8 / 41. RY*( 1) C 1 5.34 2.22 0.097 38. LP ( 1)Cl 8 / 42. RY*( 2) C 1 0.70 2.18 0.035 38. LP ( 1)Cl 8 / 46. RY*( 6) C 1 0.68 3.03 0.041 38. LP ( 1)Cl 8 /112. BD*( 1) C 1 - C 2 0.64 1.69 0.030 38. LP ( 1)Cl 8 /113. BD*( 1) C 1 -Cl 6 0.65 1.47 0.028 38. LP ( 1)Cl 8 /114. BD*( 1) C 1 -Cl 7 0.65 1.47 0.028 39. LP ( 2)Cl 8 / 42. RY*( 2) C 1 1.12 1.47 0.036 39. LP ( 2)Cl 8 /112. BD*( 1) C 1 - C 2 7.22 0.98 0.076 39. LP ( 2)Cl 8 /113. BD*( 1) C 1 -Cl 6 3.17 0.76 0.044 39. LP ( 2)Cl 8 /114. BD*( 1) C 1 -Cl 7 3.17 0.76 0.044 39. LP ( 2)Cl 8 /118. BD*( 1) C 2 - O 4 1.39 1.10 0.035 40. LP ( 3)Cl 8 / 43. RY*( 3) C 1 1.96 1.53 0.049 40. LP ( 3)Cl 8 / 45. RY*( 5) C 1 0.53 2.40 0.032 40. LP ( 3)Cl 8 /113. BD*( 1) C 1 -Cl 6 8.45 0.75 0.072 40. LP ( 3)Cl 8 /114. BD*( 1) C 1 -Cl 7 8.44 0.75 0.072 112. BD*( 1) C 1 - C 2 / 42. RY*( 2) C 1 3.62 0.49 0.159 112. BD*( 1) C 1 - C 2 / 53. RY*( 3) C 2 1.97 1.45 0.206 112. BD*( 1) C 1 - C 2 / 56. RY*( 6) C 2 0.63 1.25 0.109 112. BD*( 1) C 1 - C 2 /116. BD*( 1) C 2 - O 3 0.65 0.37 0.056 117. BD*( 2) C 2 - O 3 / 54. RY*( 4) C 2 1.05 2.15 0.149 117. BD*( 2) C 2 - O 3 / 55. RY*( 5) C 2 1.72 0.73 0.111 117. BD*( 2) C 2 - O 3 / 58. RY*( 8) C 2 0.61 2.06 0.113 117. BD*( 2) C 2 - O 3 / 63. RY*( 3) O 3 0.63 1.27 0.090 117. BD*( 2) C 2 - O 3 / 68. RY*( 8) O 3 0.82 1.89 0.125 117. BD*( 2) C 2 - O 3 /113. BD*( 1) C 1 -Cl 6 4.19 0.11 0.057 117. BD*( 2) C 2 - O 3 /114. BD*( 1) C 1 -Cl 7 4.19 0.11 0.057 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2HO2Cl3) 1. BD ( 1) C 1 - C 2 1.98533 -0.95743 119(v),61(v),71(v),116(g) 84(v),94(v),104(v) 2. BD ( 1) C 1 -Cl 6 1.98540 -0.96034 117(v),116(v),92(v),102(v) 55(v),52(v) 3. BD ( 1) C 1 -Cl 7 1.98540 -0.96035 117(v),116(v),82(v),102(v) 55(v),52(v) 4. BD ( 1) C 1 -Cl 8 1.98760 -0.97267 118(v),51(v),83(v),93(v) 5. BD ( 1) C 2 - O 3 1.99749 -1.44391 51(g),112(g),41(v),42(v) 6. BD ( 2) C 2 - O 3 1.99080 -0.57246 113(v),114(v),72(v) 7. BD ( 1) C 2 - O 4 1.99584 -1.26624 115(v),42(v),51(g),41(v) 8. BD ( 1) O 4 - H 5 1.98494 -0.99662 112(v),51(v),52(v),116(v) 9. CR ( 1) C 1 1.99917 -11.37007 112(g),56(v),116(v),52(v) 10. CR ( 1) C 2 1.99923 -11.32115 42(v),118(g),119(v) 11. CR ( 1) O 3 1.99975 -20.32849 51(v),112(v),118(v) 12. CR ( 1) O 4 1.99974 -20.44446 51(v),52(v),116(v) 13. CR ( 1)Cl 6 2.00000 -103.35015 14. CR ( 2)Cl 6 1.99972 -11.77198 43(v),41(v),42(v) 15. CR ( 3)Cl 6 1.99999 -8.06083 16. CR ( 4)Cl 6 1.99996 -8.06117 17. CR ( 5)Cl 6 1.99992 -8.06158 18. CR ( 1)Cl 7 2.00000 -103.35015 19. CR ( 2)Cl 7 1.99972 -11.77198 43(v),41(v),42(v) 20. CR ( 3)Cl 7 1.99999 -8.06083 21. CR ( 4)Cl 7 1.99996 -8.06117 22. CR ( 5)Cl 7 1.99992 -8.06158 23. CR ( 1)Cl 8 2.00000 -103.34333 24. CR ( 2)Cl 8 1.99971 -11.76729 41(v) 25. CR ( 3)Cl 8 1.99995 -8.05736 26. CR ( 4)Cl 8 1.99993 -8.05761 27. CR ( 5)Cl 8 1.99999 -8.05698 28. LP ( 1) O 3 1.97632 -0.98397 51(v),112(v),118(v),52(v) 59(v) 29. LP ( 2) O 3 1.88058 -0.47867 118(v),112(v),52(v),53(v) 56(v),66(g) 30. LP ( 1) O 4 1.97753 -0.88399 116(v),51(v),52(v),53(v) 115(r),56(v),112(v) 31. LP ( 2) O 4 1.85758 -0.53631 117(v),54(v) 32. LP ( 1)Cl 6 1.99276 -1.21442 43(v),41(v),42(v),115(v) 114(v),112(v) 33. LP ( 2)Cl 6 1.96332 -0.49497 115(v),112(v),117(r),42(v) 45(v),41(v) 34. LP ( 3)Cl 6 1.95915 -0.49231 114(v),115(v),112(v),41(v) 43(v),117(r) 35. LP ( 1)Cl 7 1.99276 -1.21442 43(v),41(v),42(v),115(v) 113(v),112(v) 36. LP ( 2)Cl 7 1.96332 -0.49497 115(v),112(v),117(r),42(v) 45(v),41(v) 37. LP ( 3)Cl 7 1.95915 -0.49231 113(v),115(v),112(v),41(v) 43(v),117(r) 38. LP ( 1)Cl 8 1.99262 -1.20541 41(v),42(v),46(v),112(v) 113(v),114(v) 39. LP ( 2)Cl 8 1.96144 -0.49335 112(v),114(v),113(v),118(r) 42(v) 40. LP ( 3)Cl 8 1.95873 -0.48802 113(v),114(v),43(v),45(v) 41. RY*( 1) C 1 0.01095 1.01449 42. RY*( 2) C 1 0.01032 0.97882 43. RY*( 3) C 1 0.00900 1.04388 44. RY*( 4) C 1 0.00172 1.75053 45. RY*( 5) C 1 0.00165 1.90851 46. RY*( 6) C 1 0.00151 1.82927 47. RY*( 7) C 1 0.00098 2.25538 48. RY*( 8) C 1 0.00094 2.10573 49. RY*( 9) C 1 0.00016 2.27557 50. RY*( 10) C 1 0.00002 4.41516 51. RY*( 1) C 2 0.02493 0.90118 52. RY*( 2) C 2 0.00859 1.53335 53. RY*( 3) C 2 0.00473 1.93181 54. RY*( 4) C 2 0.00459 2.30904 55. RY*( 5) C 2 0.00321 0.88620 56. RY*( 6) C 2 0.00178 1.73564 57. RY*( 7) C 2 0.00122 2.59173 58. RY*( 8) C 2 0.00023 2.22175 59. RY*( 9) C 2 0.00020 3.48302 60. RY*( 10) C 2 0.00003 2.86266 61. RY*( 1) O 3 0.00301 1.62782 62. RY*( 2) O 3 0.00063 2.18177 63. RY*( 3) O 3 0.00060 1.42469 64. RY*( 4) O 3 0.00023 2.97347 65. RY*( 5) O 3 0.00012 1.65789 66. RY*( 6) O 3 0.00004 2.17066 67. RY*( 7) O 3 0.00002 3.29454 68. RY*( 8) O 3 0.00001 2.05047 69. RY*( 9) O 3 0.00001 2.00656 70. RY*( 10) O 3 0.00000 2.12059 71. RY*( 1) O 4 0.00204 1.62104 72. RY*( 2) O 4 0.00105 1.20748 73. RY*( 3) O 4 0.00078 1.89625 74. RY*( 4) O 4 0.00008 1.31430 75. RY*( 5) O 4 0.00004 3.69272 76. RY*( 6) O 4 0.00001 3.17298 77. RY*( 7) O 4 0.00002 2.06886 78. RY*( 8) O 4 0.00002 2.16613 79. RY*( 9) O 4 0.00001 2.40940 80. RY*( 10) O 4 0.00001 2.53249 81. RY*( 1) H 5 0.00149 0.73721 82. RY*( 1)Cl 6 0.00282 0.68396 83. RY*( 2)Cl 6 0.00268 0.71772 84. RY*( 3)Cl 6 0.00188 0.71527 85. RY*( 4)Cl 6 0.00011 1.21874 86. RY*( 5)Cl 6 0.00008 1.26575 87. RY*( 6)Cl 6 0.00008 1.23474 88. RY*( 7)Cl 6 0.00003 0.99711 89. RY*( 8)Cl 6 0.00000 4.59612 90. RY*( 9)Cl 6 0.00001 1.11818 91. RY*( 10)Cl 6 0.00001 0.90681 92. RY*( 1)Cl 7 0.00282 0.68395 93. RY*( 2)Cl 7 0.00268 0.71771 94. RY*( 3)Cl 7 0.00188 0.71525 95. RY*( 4)Cl 7 0.00011 1.21874 96. RY*( 5)Cl 7 0.00008 1.26576 97. RY*( 6)Cl 7 0.00008 1.23469 98. RY*( 7)Cl 7 0.00003 0.99709 99. RY*( 8)Cl 7 0.00000 4.59612 100. RY*( 9)Cl 7 0.00001 1.11818 101. RY*( 10)Cl 7 0.00001 0.90683 102. RY*( 1)Cl 8 0.00304 0.67140 103. RY*( 2)Cl 8 0.00267 0.72338 104. RY*( 3)Cl 8 0.00177 0.73654 105. RY*( 4)Cl 8 0.00016 1.42980 106. RY*( 5)Cl 8 0.00009 1.18124 107. RY*( 6)Cl 8 0.00010 1.12232 108. RY*( 7)Cl 8 0.00002 1.01198 109. RY*( 8)Cl 8 0.00002 1.16904 110. RY*( 9)Cl 8 0.00001 1.16052 111. RY*( 10)Cl 8 0.00000 4.30964 112. BD*( 1) C 1 - C 2 0.10268 0.48510 42(g),53(g),56(g),116(g) 113. BD*( 1) C 1 -Cl 6 0.06178 0.26675 114. BD*( 1) C 1 -Cl 7 0.06178 0.26676 115. BD*( 1) C 1 -Cl 8 0.05498 0.28404 116. BD*( 1) C 2 - O 3 0.01968 0.85528 117. BD*( 2) C 2 - O 3 0.15777 0.15806 113(v),114(v),55(g),54(g) 68(g),63(g),58(g) 118. BD*( 1) C 2 - O 4 0.06894 0.60442 119. BD*( 1) O 4 - H 5 0.00746 0.66760 ------------------------------- Total Lewis 79.34470 ( 99.1809%) Valence non-Lewis 0.53506 ( 0.6688%) Rydberg non-Lewis 0.12024 ( 0.1503%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2H1Cl3O2\ZDANOVSKAIA\20-Mar- 2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solven t=Water) Geom=Connectivity\\Trichloroacetic acid\\0,1\C\C,1,1.54862634 8\O,2,1.212200309,1,123.9378105\O,2,1.337256829,1,109.7499026,3,-179.9 958649,0\H,4,0.982553757,2,107.5124698,1,179.9939987,0\Cl,1,1.77465857 ,2,108.5343585,3,120.0949562,0\Cl,1,1.77465077,2,108.5407424,3,-120.11 3511,0\Cl,1,1.761829075,2,109.7062671,3,-0.0073946,0\\Version=EM64L-G0 9RevD.01\State=1-A\HF=-1604.4692246\MP2=-1605.4806336\RMSD=3.087e-09\P G=C01 [X(C2H1Cl3O2)]\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 16.7 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 20:27:45 2019.