Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385150/Gau-216033.inp" -scrdir="/scratch/webmo-1704971/385150/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 216034. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-May-2026 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------- C2H3O2Cl chloroacetic acid Cs ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.51668 B2 1.35529 B3 0.97066 B4 1.19645 B5 1.78496 B6 1.08865 B7 1.08865 A1 108.81969 A2 107.17571 A3 127.4021 A4 112.99841 A5 109.22273 A6 109.22273 D1 180. D2 180. D3 180. D4 -59.1618 D5 59.1618 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 1.516680 3 8 0 1.282837 0.000000 1.953885 4 1 0 1.254990 0.000000 2.924141 5 8 0 -0.950452 0.000000 2.243411 6 17 0 -1.643080 0.000000 -0.697392 7 1 0 0.526947 0.882623 -0.358430 8 1 0 0.526947 -0.882623 -0.358430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516680 0.000000 3 O 2.337378 1.355293 0.000000 4 H 3.182075 1.885722 0.970656 0.000000 5 O 2.436442 1.196451 2.251978 2.308109 0.000000 6 Cl 1.784956 2.757141 3.948450 4.638352 3.021267 7 H 1.088654 2.138395 2.587894 3.476254 3.119504 8 H 1.088654 2.138395 2.587894 3.476254 3.119504 6 7 8 6 Cl 0.000000 7 H 2.367052 0.000000 8 H 2.367052 1.765246 0.000000 Stoichiometry C2H3ClO2 Framework group CS[SG(C2HClO2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.838098 -0.000000 2 6 0 0.865791 -0.407183 0.000000 3 8 0 2.168650 -0.033851 0.000000 4 1 0 2.699653 -0.846383 0.000000 5 8 0 0.500267 -1.546432 0.000000 6 17 0 -1.747166 0.472751 -0.000000 7 1 0 0.228045 1.433195 0.882623 8 1 0 0.228045 1.433195 -0.882623 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5531809 2.3101842 1.9178767 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 161 basis functions, 251 primitive gaussians, 171 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.5373994771 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 161 RedAO= T EigKep= 7.65D-05 NBF= 112 49 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 112 49 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (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. SCF Done: E(RB3LYP) = -688.784293474 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (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 -- -101.55656 -19.19746 -19.14073 -10.33382 -10.26090 Alpha occ. eigenvalues -- -9.47059 -7.23565 -7.22509 -7.22509 -1.13857 Alpha occ. eigenvalues -- -1.05183 -0.87790 -0.75046 -0.62845 -0.53066 Alpha occ. eigenvalues -- -0.51353 -0.51098 -0.44065 -0.43806 -0.43093 Alpha occ. eigenvalues -- -0.35455 -0.31971 -0.31491 -0.31019 Alpha virt. eigenvalues -- -0.02412 -0.02079 0.00341 0.01401 0.04341 Alpha virt. eigenvalues -- 0.05368 0.06132 0.07577 0.07622 0.08608 Alpha virt. eigenvalues -- 0.09732 0.10607 0.11666 0.15631 0.16319 Alpha virt. eigenvalues -- 0.16518 0.19476 0.20536 0.20542 0.20920 Alpha virt. eigenvalues -- 0.25447 0.26404 0.26936 0.28329 0.29057 Alpha virt. eigenvalues -- 0.31295 0.33935 0.36885 0.39256 0.42324 Alpha virt. eigenvalues -- 0.43910 0.44735 0.46040 0.46897 0.48385 Alpha virt. eigenvalues -- 0.51458 0.52440 0.52668 0.54604 0.56839 Alpha virt. eigenvalues -- 0.60355 0.62361 0.65930 0.71947 0.74133 Alpha virt. eigenvalues -- 0.74931 0.76545 0.82523 0.85354 0.96354 Alpha virt. eigenvalues -- 0.96410 0.97971 0.99897 1.04391 1.07222 Alpha virt. eigenvalues -- 1.10343 1.11078 1.15704 1.15936 1.16934 Alpha virt. eigenvalues -- 1.22561 1.24600 1.28910 1.41112 1.46650 Alpha virt. eigenvalues -- 1.50163 1.54441 1.54738 1.58025 1.67255 Alpha virt. eigenvalues -- 1.74170 1.85391 1.88018 1.93024 1.94097 Alpha virt. eigenvalues -- 2.04557 2.09281 2.09845 2.19969 2.21322 Alpha virt. eigenvalues -- 2.25833 2.34338 2.34446 2.37045 2.37594 Alpha virt. eigenvalues -- 2.39763 2.41024 2.49083 2.49832 2.52972 Alpha virt. eigenvalues -- 2.59202 2.62787 2.70330 2.74067 2.81120 Alpha virt. eigenvalues -- 2.83535 2.90923 3.05359 3.14030 3.29757 Alpha virt. eigenvalues -- 3.31318 3.32529 3.38903 3.44346 3.45416 Alpha virt. eigenvalues -- 3.49053 3.55463 3.61774 3.74889 3.85506 Alpha virt. eigenvalues -- 4.15553 4.26792 4.93395 5.03227 5.17072 Alpha virt. eigenvalues -- 5.41053 5.73361 6.07805 6.73118 6.78144 Alpha virt. eigenvalues -- 6.82408 6.93021 6.96736 7.06207 7.10621 Alpha virt. eigenvalues -- 7.18798 7.26089 7.32352 9.75807 23.86997 Alpha virt. eigenvalues -- 24.00919 25.88606 25.97184 26.96923 49.89408 Alpha virt. eigenvalues -- 49.97508 215.74974 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55656 -19.19746 -19.14073 -10.33382 -10.26090 1 1 C 1S 0.00000 -0.00001 -0.00001 0.00093 0.56303 2 2S -0.00001 0.00006 0.00004 0.00073 0.46316 3 2PX -0.00002 0.00007 -0.00001 0.00025 -0.00102 4 2PY -0.00000 -0.00007 -0.00010 -0.00037 -0.00061 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00002 -0.00051 -0.00009 0.00067 0.02045 7 3PX 0.00002 -0.00048 -0.00011 -0.00048 0.00280 8 3PY 0.00001 0.00070 0.00039 0.00068 0.00154 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00056 -0.00226 -0.00039 0.00201 -0.01213 11 4PX -0.00023 -0.00209 0.00195 0.00049 0.00152 12 4PY -0.00004 0.00074 0.00131 0.00052 0.00466 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00002 0.01651 0.00622 0.01252 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0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 14D+1 0.00146 147 14D-1 0.00000 0.00018 148 14D+2 0.00000 0.00000 0.00361 149 14D-2 0.00000 0.00000 -0.00000 0.00156 150 7 H 1S 0.00009 0.00002 -0.00001 0.00005 0.08232 151 2S 0.00061 0.00011 -0.00005 0.00034 0.08235 152 3S 0.00014 0.00003 -0.00013 -0.00005 0.01153 153 4PX 0.00001 0.00000 0.00002 0.00002 0.00000 154 4PY 0.00002 0.00000 0.00002 0.00000 0.00000 155 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 156 8 H 1S 0.00009 0.00002 -0.00001 0.00005 -0.00001 157 2S 0.00061 0.00011 -0.00005 0.00034 -0.00069 158 3S 0.00014 0.00003 -0.00013 -0.00005 -0.00224 159 4PX 0.00001 0.00000 0.00002 0.00002 0.00000 160 4PY 0.00002 0.00000 0.00002 0.00000 -0.00000 161 4PZ 0.00000 0.00000 0.00000 0.00002 0.00005 151 152 153 154 155 151 2S 0.16677 152 3S 0.03702 0.02734 153 4PX 0.00000 0.00000 0.00031 154 4PY 0.00000 0.00000 0.00000 0.00081 155 4PZ 0.00000 0.00000 0.00000 0.00000 0.00112 156 8 H 1S -0.00069 -0.00224 -0.00000 -0.00000 0.00005 157 2S -0.00561 -0.00918 -0.00000 -0.00000 0.00036 158 3S -0.00918 -0.00667 -0.00000 -0.00000 -0.00013 159 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 160 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 161 4PZ 0.00036 -0.00013 0.00000 0.00000 0.00008 156 157 158 159 160 156 8 H 1S 0.08232 157 2S 0.08235 0.16677 158 3S 0.01153 0.03702 0.02734 159 4PX 0.00000 0.00000 0.00000 0.00031 160 4PY 0.00000 0.00000 0.00000 0.00000 0.00081 161 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 161 4PZ 0.00112 Gross orbital populations: 1 1 1 C 1S 1.10338 2 2S 0.88532 3 2PX 0.16598 4 2PY 0.22448 5 2PZ 0.24106 6 3S 0.76706 7 3PX 0.42765 8 3PY 0.51593 9 3PZ 0.53237 10 4S 0.40654 11 4PX 0.18271 12 4PY 0.26972 13 4PZ 0.29299 14 5S -0.01448 15 5PX 0.05207 16 5PY -0.04262 17 5PZ 0.01226 18 6D 0 0.00278 19 6D+1 0.00159 20 6D-1 0.00328 21 6D+2 0.00249 22 6D-2 0.00381 23 7D 0 0.00796 24 7D+1 0.02990 25 7D-1 0.00991 26 7D+2 0.02294 27 7D-2 0.03499 28 2 C 1S 1.10368 29 2S 0.88481 30 2PX 0.20672 31 2PY 0.25766 32 2PZ 0.15495 33 3S 0.78683 34 3PX 0.45109 35 3PY 0.50238 36 3PZ 0.37017 37 4S 0.20706 38 4PX 0.01605 39 4PY -0.01105 40 4PZ 0.20628 41 5S 0.14530 42 5PX 0.05149 43 5PY 0.02408 44 5PZ 0.02534 45 6D 0 0.00347 46 6D+1 0.00466 47 6D-1 0.00670 48 6D+2 0.01649 49 6D-2 0.01652 50 7D 0 0.00199 51 7D+1 0.03338 52 7D-1 0.05128 53 7D+2 0.07492 54 7D-2 0.11570 55 3 O 1S 1.08389 56 2S 0.90909 57 2PX 0.27980 58 2PY 0.33230 59 2PZ 0.36656 60 3S 1.00354 61 3PX 0.61843 62 3PY 0.69404 63 3PZ 0.75027 64 4S 0.82994 65 4PX 0.37339 66 4PY 0.47051 67 4PZ 0.61402 68 5S -0.02482 69 5PX -0.00452 70 5PY 0.01747 71 5PZ 0.04469 72 6D 0 0.00043 73 6D+1 0.00014 74 6D-1 0.00015 75 6D+2 0.00073 76 6D-2 0.00099 77 7D 0 0.00290 78 7D+1 0.00441 79 7D-1 0.00222 80 7D+2 0.00685 81 7D-2 0.00903 82 4 H 1S 0.26256 83 2S 0.33953 84 3S 0.03867 85 4PX 0.01801 86 4PY 0.02463 87 4PZ 0.01675 88 5 O 1S 1.08394 89 2S 0.90903 90 2PX 0.37300 91 2PY 0.31633 92 2PZ 0.28205 93 3S 1.01661 94 3PX 0.75384 95 3PY 0.65825 96 3PZ 0.59840 97 4S 0.88924 98 4PX 0.55761 99 4PY 0.34130 100 4PZ 0.48256 101 5S 0.03855 102 5PX 0.05081 103 5PY -0.01224 104 5PZ 0.01441 105 6D 0 0.00054 106 6D+1 0.00009 107 6D-1 0.00074 108 6D+2 0.00133 109 6D-2 0.00102 110 7D 0 0.00166 111 7D+1 0.00134 112 7D-1 0.01215 113 7D+2 0.00685 114 7D-2 0.00722 115 6 Cl 1S 0.77727 116 2S 1.18772 117 3S 0.89232 118 4S 1.09098 119 5S 1.01478 120 6S 1.03595 121 7S -0.09678 122 7PX -0.01636 123 7PY -0.03476 124 7PZ -0.02970 125 8PX 1.55329 126 8PY 1.54292 127 8PZ 1.54254 128 9PX 0.41043 129 9PY 0.42950 130 9PZ 0.43026 131 10PX 0.29091 132 10PY 0.40055 133 10PZ 0.40378 134 11PX 0.74703 135 11PY 1.05515 136 11PZ 1.07086 137 12PX 0.21782 138 12PY 0.51607 139 12PZ 0.53000 140 13D 0 0.00114 141 13D+1 0.00100 142 13D-1 0.00008 143 13D+2 0.00313 144 13D-2 0.00130 145 14D 0 0.00654 146 14D+1 0.01002 147 14D-1 0.00109 148 14D+2 0.01843 149 14D-2 0.01039 150 7 H 1S 0.27659 151 2S 0.48965 152 3S 0.03829 153 4PX 0.00433 154 4PY 0.00923 155 4PZ 0.01245 156 8 H 1S 0.27659 157 2S 0.48965 158 3S 0.03829 159 4PX 0.00433 160 4PY 0.00923 161 4PZ 0.01245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139260 0.130389 -0.126776 0.006722 -0.045013 0.200796 2 C 0.130389 4.858581 0.329377 -0.017715 0.423419 0.085141 3 O -0.126776 0.329377 8.003797 0.264227 -0.096438 0.003922 4 H 0.006722 -0.017715 0.264227 0.419981 0.028272 -0.000330 5 O -0.045013 0.423419 -0.096438 0.028272 8.116528 -0.033054 6 Cl 0.200796 0.085141 0.003922 -0.000330 -0.033054 16.842972 7 H 0.418331 -0.050610 0.004175 -0.000508 -0.003538 -0.041893 8 H 0.418331 -0.050610 0.004175 -0.000508 -0.003538 -0.041893 7 8 1 C 0.418331 0.418331 2 C -0.050610 -0.050610 3 O 0.004175 0.004175 4 H -0.000508 -0.000508 5 O -0.003538 -0.003538 6 Cl -0.041893 -0.041893 7 H 0.540461 -0.035876 8 H -0.035876 0.540461 Mulliken charges: 1 1 C -0.142040 2 C 0.292028 3 O -0.386459 4 H 0.299858 5 O -0.386639 6 Cl -0.015661 7 H 0.169457 8 H 0.169457 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.196873 2 C 0.292028 3 O -0.086601 5 O -0.386639 6 Cl -0.015661 Electronic spatial extent (au): = 571.8401 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3869 Y= 1.5863 Z= 0.0000 Tot= 2.8660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3992 YY= -38.1016 ZZ= -35.0795 XY= -2.3924 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1276 YY= -2.5748 ZZ= 0.4473 XY= -2.3924 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7660 YYY= 5.5137 ZZZ= 0.0000 XYY= 4.7087 XXY= -15.8287 XXZ= 0.0000 XZZ= 2.6273 YZZ= 0.1224 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -411.3653 YYYY= -191.8663 ZZZZ= -41.8633 XXXY= 20.2582 XXXZ= 0.0000 YYYX= 57.2492 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.2835 XXZZ= -90.5156 YYZZ= -34.8028 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.2780 N-N= 2.145373994771D+02 E-N=-2.059922404551D+03 KE= 6.869017613979D+02 Symmetry A' KE= 6.305989744426D+02 Symmetry A" KE= 5.630278695526D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.556558 137.005501 2 O -19.197458 29.128057 3 O -19.140726 29.127261 4 O -10.333820 15.958392 5 O -10.260896 15.958707 6 O -9.470586 21.496949 7 O -7.235653 20.533402 8 O -7.225095 20.551566 9 O -7.225088 20.551702 10 O -1.138567 2.540056 11 O -1.051825 2.886340 12 O -0.877904 2.459250 13 O -0.750457 2.183784 14 O -0.628453 2.091221 15 O -0.530663 1.742331 16 O -0.513529 1.239657 17 O -0.510984 2.343172 18 O -0.440650 1.677448 19 O -0.438058 2.157786 20 O -0.430928 2.301351 21 O -0.354546 2.369073 22 O -0.319712 2.465681 23 O -0.314914 2.313649 24 O -0.310194 2.368543 25 V -0.024120 2.008776 26 V -0.020790 1.006749 27 V 0.003412 1.032488 28 V 0.014011 0.622593 29 V 0.043413 0.371992 30 V 0.053682 0.575193 31 V 0.061320 0.471884 32 V 0.075769 0.275099 33 V 0.076223 0.512986 34 V 0.086078 0.403947 35 V 0.097320 0.370705 36 V 0.106071 0.536237 37 V 0.116662 0.401535 38 V 0.156311 0.714887 39 V 0.163193 0.678527 40 V 0.165176 0.817137 41 V 0.194760 1.706719 42 V 0.205358 0.662193 43 V 0.205423 0.702358 44 V 0.209199 0.764906 45 V 0.254469 0.612423 46 V 0.264036 0.699712 47 V 0.269360 0.689173 48 V 0.283294 1.872269 49 V 0.290567 0.998336 50 V 0.312954 0.922255 51 V 0.339354 1.123105 52 V 0.368852 1.174184 53 V 0.392564 1.482963 54 V 0.423244 1.572157 55 V 0.439100 1.504197 56 V 0.447346 1.914137 57 V 0.460399 1.611763 58 V 0.468974 1.543581 59 V 0.483847 1.511577 60 V 0.514585 1.737032 61 V 0.524402 1.622700 62 V 0.526684 2.096968 63 V 0.546040 1.402937 64 V 0.568388 1.588808 65 V 0.603546 1.767933 66 V 0.623605 1.479034 67 V 0.659298 1.895034 68 V 0.719469 2.322269 69 V 0.741334 1.675235 70 V 0.749307 1.604921 71 V 0.765448 2.347005 72 V 0.825230 1.730847 73 V 0.853537 2.420343 74 V 0.963536 1.706806 75 V 0.964098 2.009829 76 V 0.979710 2.042718 77 V 0.998968 2.345992 78 V 1.043909 2.226832 79 V 1.072222 2.391782 80 V 1.103428 2.329134 81 V 1.110780 2.495495 82 V 1.157041 2.518569 83 V 1.159362 2.690906 84 V 1.169344 2.871046 85 V 1.225606 2.934454 86 V 1.245999 2.393125 87 V 1.289099 2.110050 88 V 1.411118 2.923495 89 V 1.466501 3.314680 90 V 1.501632 3.255688 91 V 1.544406 2.420389 92 V 1.547383 3.654989 93 V 1.580254 2.443638 94 V 1.672549 2.939272 95 V 1.741705 3.065206 96 V 1.853910 3.217726 97 V 1.880181 3.586405 98 V 1.930239 3.356782 99 V 1.940969 3.299860 100 V 2.045566 3.350095 101 V 2.092813 3.426126 102 V 2.098454 3.421424 103 V 2.199687 4.845974 104 V 2.213219 4.065746 105 V 2.258332 4.315438 106 V 2.343383 4.245417 107 V 2.344459 7.222611 108 V 2.370446 6.851814 109 V 2.375940 5.464362 110 V 2.397631 6.765625 111 V 2.410238 5.756144 112 V 2.490827 4.011476 113 V 2.498322 5.180546 114 V 2.529719 5.345099 115 V 2.592016 4.281695 116 V 2.627875 5.140807 117 V 2.703296 4.755512 118 V 2.740668 4.520906 119 V 2.811196 5.319707 120 V 2.835347 6.041313 121 V 2.909229 5.039253 122 V 3.053587 6.294135 123 V 3.140304 5.817093 124 V 3.297569 5.117851 125 V 3.313182 5.415801 126 V 3.325290 5.248526 127 V 3.389029 6.234876 128 V 3.443459 5.270208 129 V 3.454163 6.636020 130 V 3.490532 6.293014 131 V 3.554629 6.161013 132 V 3.617744 5.878899 133 V 3.748893 5.904700 134 V 3.855063 6.688245 135 V 4.155526 6.237591 136 V 4.267921 7.233237 137 V 4.933950 11.767285 138 V 5.032274 11.799846 139 V 5.170719 11.889089 140 V 5.410528 11.924435 141 V 5.733605 12.294900 142 V 6.078047 12.259529 143 V 6.731176 10.185580 144 V 6.781444 10.254013 145 V 6.824083 10.276590 146 V 6.930214 10.383890 147 V 6.967365 10.468619 148 V 7.062066 10.495789 149 V 7.106215 10.609030 150 V 7.187977 10.662084 151 V 7.260894 10.822132 152 V 7.323518 10.760766 153 V 9.758072 37.236645 154 V 23.869971 60.302708 155 V 24.009187 60.456080 156 V 25.886055 44.145736 157 V 25.971844 44.341266 158 V 26.969232 46.674685 159 V 49.894083 123.701395 160 V 49.975080 123.685418 161 V 215.749740 553.111079 Total kinetic energy from orbitals= 6.869017613979D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C2H3O2Cl chloroacetic acid Cs Storage needed: 78617 in NPA, 104266 in NBO ( 104857200 available) GSVD: LWork= 8257 too small for GESVD, short by 26243 words or 26243 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99900 -10.14272 2 C 1 S Val( 2S) 1.13346 -0.36451 3 C 1 S Ryd( 4S) 0.00165 0.97590 4 C 1 S Ryd( 3S) 0.00029 0.65204 5 C 1 S Ryd( 5S) 0.00000 23.33301 6 C 1 px Val( 2p) 0.91836 -0.19584 7 C 1 px Ryd( 3p) 0.00477 0.69826 8 C 1 px Ryd( 4p) 0.00049 1.02334 9 C 1 px Ryd( 5p) 0.00022 2.13876 10 C 1 py Val( 2p) 1.13975 -0.17020 11 C 1 py Ryd( 3p) 0.00210 0.55842 12 C 1 py Ryd( 4p) 0.00018 1.09880 13 C 1 py Ryd( 5p) 0.00008 2.25747 14 C 1 pz Val( 2p) 1.24527 -0.16558 15 C 1 pz Ryd( 3p) 0.00102 0.56690 16 C 1 pz Ryd( 4p) 0.00009 1.08387 17 C 1 pz Ryd( 5p) 0.00015 2.19717 18 C 1 dxy Ryd( 3d) 0.00408 1.32151 19 C 1 dxy Ryd( 4d) 0.00012 3.37850 20 C 1 dxz Ryd( 3d) 0.00289 0.88781 21 C 1 dxz Ryd( 4d) 0.00008 3.17103 22 C 1 dyz Ryd( 3d) 0.00128 1.11066 23 C 1 dyz Ryd( 4d) 0.00017 3.42060 24 C 1 dx2y2 Ryd( 3d) 0.00292 1.17616 25 C 1 dx2y2 Ryd( 4d) 0.00010 3.38887 26 C 1 dz2 Ryd( 3d) 0.00242 1.15016 27 C 1 dz2 Ryd( 4d) 0.00012 3.37252 28 C 2 S Cor( 1S) 1.99944 -10.21974 29 C 2 S Val( 2S) 0.77688 -0.17713 30 C 2 S Ryd( 3S) 0.00418 0.81292 31 C 2 S Ryd( 4S) 0.00022 2.13381 32 C 2 S Ryd( 5S) 0.00005 21.00382 33 C 2 px Val( 2p) 0.77804 -0.08259 34 C 2 px Ryd( 4p) 0.00797 1.07913 35 C 2 px Ryd( 3p) 0.00054 0.32937 36 C 2 px Ryd( 5p) 0.00021 2.49244 37 C 2 py Val( 2p) 0.85891 -0.05422 38 C 2 py Ryd( 4p) 0.01659 1.18219 39 C 2 py Ryd( 3p) 0.00077 0.45069 40 C 2 py Ryd( 5p) 0.00014 2.30482 41 C 2 pz Val( 2p) 0.75061 -0.15735 42 C 2 pz Ryd( 4p) 0.00157 0.74771 43 C 2 pz Ryd( 3p) 0.00051 0.27052 44 C 2 pz Ryd( 5p) 0.00023 2.37988 45 C 2 dxy Ryd( 4d) 0.00209 3.25836 46 C 2 dxy Ryd( 3d) 0.00010 3.17269 47 C 2 dxz Ryd( 4d) 0.00111 2.60234 48 C 2 dxz Ryd( 3d) 0.00005 2.36357 49 C 2 dyz Ryd( 4d) 0.00147 2.69983 50 C 2 dyz Ryd( 3d) 0.00004 2.47167 51 C 2 dx2y2 Ryd( 4d) 0.00175 3.32939 52 C 2 dx2y2 Ryd( 3d) 0.00007 3.02236 53 C 2 dz2 Ryd( 4d) 0.00033 2.76836 54 C 2 dz2 Ryd( 3d) 0.00024 2.55366 55 O 3 S Cor( 1S) 1.99974 -18.98581 56 O 3 S Val( 2S) 1.68623 -0.96989 57 O 3 S Ryd( 3S) 0.00061 1.29386 58 O 3 S Ryd( 4S) 0.00009 2.17662 59 O 3 S Ryd( 5S) 0.00000 49.22312 60 O 3 px Val( 2p) 1.45849 -0.36145 61 O 3 px Ryd( 3p) 0.00199 0.47111 62 O 3 px Ryd( 4p) 0.00020 1.22345 63 O 3 px Ryd( 5p) 0.00008 5.11244 64 O 3 py Val( 2p) 1.70704 -0.36781 65 O 3 py Ryd( 3p) 0.00196 0.57846 66 O 3 py Ryd( 4p) 0.00013 1.24291 67 O 3 py Ryd( 5p) 0.00005 5.07023 68 O 3 pz Val( 2p) 1.82785 -0.36482 69 O 3 pz Ryd( 3p) 0.00121 0.41606 70 O 3 pz Ryd( 4p) 0.00006 1.03092 71 O 3 pz Ryd( 5p) 0.00001 4.73732 72 O 3 dxy Ryd( 3d) 0.00441 1.88769 73 O 3 dxy Ryd( 4d) 0.00007 6.93797 74 O 3 dxz Ryd( 3d) 0.00140 1.47959 75 O 3 dxz Ryd( 4d) 0.00003 6.75563 76 O 3 dyz Ryd( 3d) 0.00287 1.39608 77 O 3 dyz Ryd( 4d) 0.00001 6.68545 78 O 3 dx2y2 Ryd( 3d) 0.00521 1.79966 79 O 3 dx2y2 Ryd( 4d) 0.00005 6.92695 80 O 3 dz2 Ryd( 3d) 0.00326 1.67370 81 O 3 dz2 Ryd( 4d) 0.00000 6.80521 82 H 4 S Val( 1S) 0.50127 0.06652 83 H 4 S Ryd( 2S) 0.00146 1.10107 84 H 4 S Ryd( 3S) 0.00044 1.66583 85 H 4 px Ryd( 2p) 0.00034 2.28595 86 H 4 py Ryd( 2p) 0.00033 2.57048 87 H 4 pz Ryd( 2p) 0.00061 1.86220 88 O 5 S Cor( 1S) 1.99972 -18.86431 89 O 5 S Val( 2S) 1.69980 -0.92270 90 O 5 S Ryd( 4S) 0.00218 1.17280 91 O 5 S Ryd( 3S) 0.00014 1.17071 92 O 5 S Ryd( 5S) 0.00000 49.57057 93 O 5 px Val( 2p) 1.80909 -0.29300 94 O 5 px Ryd( 3p) 0.00368 0.66020 95 O 5 px Ryd( 4p) 0.00009 0.93254 96 O 5 px Ryd( 5p) 0.00001 5.11952 97 O 5 py Val( 2p) 1.60113 -0.32981 98 O 5 py Ryd( 3p) 0.00102 0.66675 99 O 5 py Ryd( 4p) 0.00008 1.04746 100 O 5 py Ryd( 5p) 0.00009 5.57435 101 O 5 pz Val( 2p) 1.43428 -0.27771 102 O 5 pz Ryd( 3p) 0.00066 0.57707 103 O 5 pz Ryd( 4p) 0.00008 0.84484 104 O 5 pz Ryd( 5p) 0.00001 4.95803 105 O 5 dxy Ryd( 3d) 0.00714 1.81080 106 O 5 dxy Ryd( 4d) 0.00008 6.94969 107 O 5 dxz Ryd( 3d) 0.00067 1.48421 108 O 5 dxz Ryd( 4d) 0.00000 6.72915 109 O 5 dyz Ryd( 3d) 0.00583 1.58349 110 O 5 dyz Ryd( 4d) 0.00003 6.84697 111 O 5 dx2y2 Ryd( 3d) 0.00669 1.93381 112 O 5 dx2y2 Ryd( 4d) 0.00004 6.95801 113 O 5 dz2 Ryd( 3d) 0.00227 1.67616 114 O 5 dz2 Ryd( 4d) 0.00001 6.82348 115 Cl 6 S Cor( 1S) 2.00000 -100.34082 116 Cl 6 S Cor( 2S) 1.99980 -10.41432 117 Cl 6 S Val( 3S) 1.85840 -0.97747 118 Cl 6 S Ryd( 4S) 0.00502 0.60454 119 Cl 6 S Ryd( 5S) 0.00017 1.40578 120 Cl 6 S Ryd( 6S) 0.00000 16.88052 121 Cl 6 S Ryd( 7S) 0.00000 207.74836 122 Cl 6 px Cor( 2p) 1.99995 -7.22921 123 Cl 6 px Val( 3p) 1.23642 -0.27923 124 Cl 6 px Ryd( 4p) 0.00407 0.44237 125 Cl 6 px Ryd( 5p) 0.00024 0.65231 126 Cl 6 px Ryd( 6p) 0.00001 5.65972 127 Cl 6 px Ryd( 7p) 0.00000 22.85218 128 Cl 6 py Cor( 2p) 1.99999 -7.22102 129 Cl 6 py Val( 3p) 1.93530 -0.32040 130 Cl 6 py Ryd( 4p) 0.00168 0.45275 131 Cl 6 py Ryd( 5p) 0.00021 0.60614 132 Cl 6 py Ryd( 6p) 0.00000 4.59532 133 Cl 6 py Ryd( 7p) 0.00000 23.22304 134 Cl 6 pz Cor( 2p) 1.99999 -7.22070 135 Cl 6 pz Val( 3p) 1.97282 -0.32482 136 Cl 6 pz Ryd( 4p) 0.00183 0.40760 137 Cl 6 pz Ryd( 5p) 0.00020 0.57357 138 Cl 6 pz Ryd( 6p) 0.00002 4.49399 139 Cl 6 pz Ryd( 7p) 0.00000 23.23577 140 Cl 6 dxy Ryd( 3d) 0.00175 0.95198 141 Cl 6 dxy Ryd( 4d) 0.00003 2.50998 142 Cl 6 dxz Ryd( 3d) 0.00167 0.86177 143 Cl 6 dxz Ryd( 4d) 0.00001 2.44833 144 Cl 6 dyz Ryd( 3d) 0.00023 0.72627 145 Cl 6 dyz Ryd( 4d) 0.00003 2.19581 146 Cl 6 dx2y2 Ryd( 3d) 0.00308 1.22949 147 Cl 6 dx2y2 Ryd( 4d) 0.00005 2.64839 148 Cl 6 dz2 Ryd( 3d) 0.00113 0.90284 149 Cl 6 dz2 Ryd( 4d) 0.00005 2.35100 150 H 7 S Val( 1S) 0.76253 -0.00499 151 H 7 S Ryd( 2S) 0.00103 0.56906 152 H 7 S Ryd( 3S) 0.00013 2.15518 153 H 7 px Ryd( 2p) 0.00012 2.00139 154 H 7 py Ryd( 2p) 0.00014 2.21214 155 H 7 pz Ryd( 2p) 0.00021 2.46434 156 H 8 S Val( 1S) 0.76253 -0.00499 157 H 8 S Ryd( 2S) 0.00103 0.56906 158 H 8 S Ryd( 3S) 0.00013 2.15518 159 H 8 px Ryd( 2p) 0.00012 2.00139 160 H 8 py Ryd( 2p) 0.00014 2.21214 161 H 8 pz Ryd( 2p) 0.00021 2.46434 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom O 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46107 1.99900 4.43684 0.02523 6.46107 C 2 0.79590 1.99944 3.16444 0.04022 5.20410 O 3 -0.70307 1.99974 6.67961 0.02371 8.70307 H 4 0.49555 0.00000 0.50127 0.00318 0.50445 O 5 -0.57483 1.99972 6.54430 0.03080 8.57483 Cl 6 -0.02418 9.99973 7.00295 0.02150 17.02418 H 7 0.23585 0.00000 0.76253 0.00162 0.76415 H 8 0.23585 0.00000 0.76253 0.00162 0.76415 ======================================================================= * Total * 0.00000 17.99764 29.85448 0.14788 48.00000 Natural Population -------------------------------------------------------- Core 17.99764 ( 99.9869% of 18) Valence 29.85448 ( 99.5149% of 30) Natural Minimal Basis 47.85212 ( 99.6919% of 48) Natural Rydberg Basis 0.14788 ( 0.3081% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.30)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.78)2p( 2.39)4p( 0.03)4d( 0.01) O 3 [core]2S( 1.69)2p( 4.99)3p( 0.01)3d( 0.02) H 4 1S( 0.50) O 5 [core]2S( 1.70)2p( 4.84)3p( 0.01)3d( 0.02) Cl 6 [core]3S( 1.86)3p( 5.14)4S( 0.01)3d( 0.01)4p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.14700 0.85300 9 9 0 6 4 3 0.16 2(2) 1.90 46.26024 1.73976 9 10 0 5 2 2 1.03 3(3) 1.90 46.76091 1.23909 9 9 0 6 4 3 0.16 4(4) 1.90 46.26024 1.73976 9 10 0 5 2 2 1.03 5(5) 1.90 46.76091 1.23909 9 9 0 6 4 3 0.16 6(6) 1.90 46.26024 1.73976 9 10 0 5 2 2 1.03 7(7) 1.90 46.76091 1.23909 9 9 0 6 4 3 0.16 8(8) 1.90 46.26024 1.73976 9 10 0 5 2 2 1.03 9(9) 1.90 46.76091 1.23909 9 9 0 6 4 3 0.16 10(1) 1.80 47.46051 0.53949 9 8 0 7 0 2 0.16 11(2) 1.80 47.46051 0.53949 9 8 0 7 0 2 0.16 12(1) 1.70 47.46051 0.53949 9 8 0 7 0 2 0.16 13(2) 1.70 47.46051 0.53949 9 8 0 7 0 2 0.16 14(1) 1.60 47.46051 0.53949 9 8 0 7 0 2 0.16 15(2) 1.60 47.46051 0.53949 9 8 0 7 0 2 0.16 16(1) 1.50 46.33510 1.66490 9 8 0 7 1 4 0.73 17(2) 1.50 47.46051 0.53949 9 8 0 7 0 2 0.16 18(3) 1.50 46.33510 1.66490 9 8 0 7 1 4 0.73 19(4) 1.50 47.46051 0.53949 9 8 0 7 0 2 0.16 20(1) 1.80 47.46051 0.53949 9 8 0 7 0 2 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 17.99764 ( 99.987% of 18) Valence Lewis 29.46288 ( 98.210% of 30) ================== ============================ Total Lewis 47.46051 ( 98.876% of 48) ----------------------------------------------------- Valence non-Lewis 0.46581 ( 0.970% of 48) Rydberg non-Lewis 0.07368 ( 0.154% of 48) ================== ============================ Total non-Lewis 0.53949 ( 1.124% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98433) BD ( 1) C 1 - C 2 ( 51.58%) 0.7182* C 1 s( 28.16%)p 2.55( 71.66%)d 0.01( 0.19%) -0.0002 -0.5306 0.0070 0.0030 -0.0006 -0.4412 0.0108 0.0044 -0.0006 0.7223 -0.0010 -0.0042 0.0048 -0.0000 -0.0000 -0.0000 -0.0000 0.0332 0.0052 -0.0000 -0.0000 -0.0000 -0.0000 0.0169 0.0006 0.0208 0.0023 ( 48.42%) 0.6958* C 2 s( 37.40%)p 1.67( 62.54%)d 0.00( 0.05%) -0.0001 -0.6110 0.0261 -0.0056 -0.0021 0.5005 -0.0038 -0.0118 0.0017 -0.6119 0.0101 0.0142 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0175 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0082 0.0022 -0.0013 -0.0107 2. (1.99085) BD ( 1) C 1 -Cl 6 ( 45.99%) 0.6782* C 1 s( 20.95%)p 3.75( 78.64%)d 0.02( 0.42%) 0.0000 -0.4572 0.0188 0.0084 0.0010 0.8649 -0.0181 -0.0146 -0.0093 0.1939 0.0104 -0.0050 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0288 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0452 0.0028 0.0355 -0.0040 ( 54.01%) 0.7349*Cl 6 s( 15.43%)p 5.46( 84.19%)d 0.02( 0.38%) -0.0000 -0.0001 -0.3881 -0.0606 -0.0028 0.0003 0.0000 -0.0001 -0.8964 0.0562 -0.0112 -0.0006 -0.0001 -0.0000 -0.1867 0.0146 -0.0017 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0487 -0.0048 0.0304 0.0029 3. (1.97511) BD ( 1) C 1 - H 7 ( 61.98%) 0.7873* C 1 s( 25.45%)p 2.92( 74.44%)d 0.00( 0.11%) -0.0001 0.5044 0.0086 0.0051 0.0001 0.1608 0.0052 -0.0006 0.0009 0.4681 -0.0066 0.0057 -0.0006 0.7065 0.0088 0.0057 0.0034 -0.0001 0.0048 0.0132 0.0027 0.0213 0.0076 -0.0041 -0.0028 0.0176 0.0052 ( 38.02%) 0.6166* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0031 -0.0000 -0.0009 -0.0078 -0.0130 4. (1.97511) BD ( 1) C 1 - H 8 ( 61.98%) 0.7873* C 1 s( 25.45%)p 2.92( 74.44%)d 0.00( 0.11%) -0.0001 0.5044 0.0086 0.0051 0.0001 0.1608 0.0052 -0.0006 0.0009 0.4681 -0.0066 0.0057 -0.0006 -0.7065 -0.0088 -0.0057 -0.0034 -0.0001 0.0048 -0.0132 -0.0027 -0.0213 -0.0076 -0.0041 -0.0028 0.0176 0.0052 ( 38.02%) 0.6166* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0031 -0.0000 -0.0009 -0.0078 0.0130 5. (1.99436) BD ( 1) C 2 - O 3 ( 31.77%) 0.5636* C 2 s( 27.63%)p 2.61( 72.25%)d 0.00( 0.12%) 0.0001 -0.5256 -0.0048 0.0049 0.0015 -0.8341 -0.0372 0.0107 -0.0074 -0.1584 -0.0038 0.0047 -0.0048 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0251 0.0065 0.0151 -0.0025 ( 68.23%) 0.8260* O 3 s( 33.12%)p 2.01( 66.56%)d 0.01( 0.32%) -0.0000 -0.5754 0.0090 0.0035 -0.0001 0.7858 -0.0098 -0.0073 -0.0013 0.2190 -0.0026 -0.0049 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0361 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0292 -0.0018 0.0327 0.0004 6. (1.99749) BD ( 1) C 2 - O 5 ( 34.88%) 0.5906* C 2 s( 34.93%)p 1.86( 64.97%)d 0.00( 0.11%) -0.0000 -0.5900 -0.0334 0.0031 0.0029 0.2244 0.0117 -0.0003 -0.0016 0.7718 0.0589 -0.0048 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0145 0.0053 0.0000 0.0000 0.0000 0.0000 0.0249 -0.0053 0.0132 -0.0054 ( 65.12%) 0.8070* O 5 s( 41.56%)p 1.39( 57.88%)d 0.01( 0.56%) -0.0000 -0.6444 0.0172 0.0050 0.0001 -0.2311 0.0089 0.0022 0.0005 -0.7246 0.0160 -0.0015 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0407 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0510 0.0036 0.0357 0.0024 7. (1.99225) BD ( 2) C 2 - O 5 ( 30.78%) 0.5548* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 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 0.9982 -0.0355 0.0173 -0.0169 0.0000 0.0000 -0.0103 0.0013 -0.0408 -0.0049 0.0000 0.0000 0.0000 0.0000 ( 69.22%) 0.8320* O 5 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 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 0.9978 -0.0096 0.0030 -0.0023 0.0000 0.0000 0.0211 0.0002 0.0621 0.0004 0.0000 0.0000 0.0000 0.0000 8. (1.98565) BD ( 1) O 3 - H 4 ( 75.12%) 0.8667* O 3 s( 21.51%)p 3.63( 78.15%)d 0.02( 0.34%) 0.0002 -0.4637 -0.0064 0.0044 0.0001 -0.5341 0.0261 -0.0059 0.0006 0.7040 -0.0013 -0.0006 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0251 0.0047 0.0000 0.0000 0.0000 0.0000 0.0420 0.0007 0.0307 -0.0001 ( 24.88%) 0.4988* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0064 -0.0004 0.0054 -0.0211 0.0000 9. (1.99899) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 10. (1.99944) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 11. (1.99974) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 12. (1.99972) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 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 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. (1.99980) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) -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 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 15. (1.99995) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) -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 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 16. (1.99999) CR ( 4)Cl 6 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 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 17. (1.99999) CR ( 5)Cl 6 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 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 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.97774) LP ( 1) O 3 s( 45.28%)p 1.21( 54.58%)d 0.00( 0.14%) -0.0001 0.6729 0.0037 0.0043 0.0000 0.3041 -0.0019 0.0009 0.0013 0.6732 0.0056 0.0019 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0278 0.0014 0.0000 0.0000 0.0000 0.0000 0.0218 -0.0012 0.0123 0.0002 19. (1.83233) LP ( 2) O 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 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 0.9988 0.0146 0.0015 0.0011 0.0000 0.0000 -0.0271 0.0014 -0.0386 0.0010 0.0000 0.0000 0.0000 0.0000 20. (1.97959) LP ( 1) O 5 s( 58.41%)p 0.71( 41.48%)d 0.00( 0.10%) -0.0005 0.7642 0.0097 0.0029 0.0001 -0.1892 0.0052 0.0017 -0.0016 -0.6156 0.0033 -0.0002 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0211 0.0005 0.0171 0.0007 21. (1.84025) LP ( 2) O 5 s( 0.03%)p99.99( 99.62%)d12.05( 0.35%) 0.0000 -0.0052 0.0162 -0.0014 -0.0001 0.9521 0.0173 -0.0019 -0.0008 -0.2988 -0.0035 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0481 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0347 -0.0013 -0.0019 0.0003 22. (1.99725) LP ( 1)Cl 6 s( 84.76%)p 0.18( 15.23%)d 0.00( 0.01%) -0.0000 -0.0001 0.9206 -0.0135 -0.0006 0.0001 0.0000 -0.0001 -0.3715 0.0133 0.0021 0.0007 -0.0004 -0.0000 -0.1187 0.0039 0.0004 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.0030 0.0041 0.0013 23. (1.97387) LP ( 2)Cl 6 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0192 -0.0030 0.0005 -0.0001 0.0000 0.0000 0.0120 -0.0015 0.0025 -0.0003 0.0000 0.0000 0.0000 0.0000 24. (1.96671) LP ( 3)Cl 6 s( 0.15%)p99.99( 99.83%)d 0.12( 0.02%) -0.0000 -0.0001 0.0374 -0.0080 0.0028 -0.0004 0.0000 -0.0001 -0.2184 -0.0012 0.0003 0.0003 -0.0000 -0.0000 0.9749 0.0151 -0.0021 -0.0005 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0011 -0.0026 0.0020 25. (0.00542) RY*( 1) C 1 s( 5.07%)p14.16( 71.79%)d 4.56( 23.14%) -0.0000 -0.0063 0.1952 -0.1119 0.0028 0.0307 0.7948 0.0162 -0.0125 -0.0192 -0.2862 -0.0021 0.0512 0.0000 0.0000 -0.0000 0.0000 0.4688 -0.0151 0.0000 0.0000 0.0000 0.0000 -0.0802 -0.0217 -0.0237 0.0621 26. (0.00348) RY*( 2) C 1 s( 0.00%)p 1.00( 22.02%)d 3.54( 77.98%) -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 -0.0156 -0.4508 0.0506 0.1188 0.0000 -0.0000 0.8671 -0.0946 0.1305 0.0448 0.0000 -0.0000 0.0000 -0.0000 27. (0.00321) RY*( 3) C 1 s( 1.31%)p48.13( 63.00%)d27.26( 35.69%) -0.0000 0.0034 0.1128 -0.0171 -0.0077 -0.0011 -0.5547 0.1359 -0.0272 -0.0085 -0.5480 0.0312 0.0425 -0.0000 -0.0000 -0.0000 -0.0000 0.4962 -0.0390 -0.0000 -0.0000 -0.0000 -0.0000 -0.3001 0.1367 0.0041 0.0189 28. (0.00143) RY*( 4) C 1 s( 35.91%)p 0.70( 25.18%)d 1.08( 38.91%) 0.0000 -0.0081 0.5760 -0.1645 -0.0119 -0.0003 -0.0284 0.1479 -0.0017 -0.0015 -0.4699 -0.0916 0.0013 -0.0000 -0.0000 -0.0000 0.0000 -0.4509 0.1095 -0.0000 -0.0000 -0.0000 -0.0000 0.4130 -0.0440 -0.0317 -0.0160 29. (0.00099) RY*( 5) C 1 s( 45.84%)p 0.58( 26.46%)d 0.60( 27.71%) 0.0000 0.0109 0.6760 -0.0352 0.0015 -0.0454 -0.0539 -0.2283 0.2611 -0.0133 0.3651 0.0264 0.0715 -0.0000 -0.0000 -0.0000 -0.0000 -0.0472 0.0328 -0.0000 -0.0000 -0.0000 -0.0000 -0.5074 -0.0068 0.1269 0.0118 30. (0.00041) RY*( 6) C 1 s( 14.10%)p 4.33( 61.08%)d 1.76( 24.82%) -0.0000 0.0012 0.3260 0.1809 -0.0444 0.0290 -0.0896 0.5831 -0.1916 -0.0046 0.4430 0.1435 -0.0914 0.0000 0.0000 0.0000 0.0000 0.3528 -0.0231 0.0000 0.0000 0.0000 0.0000 0.3102 -0.0625 -0.1512 0.0166 31. (0.00031) RY*( 7) C 1 s( 0.00%)p 1.00( 41.11%)d 1.43( 58.89%) -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 -0.0321 0.4974 -0.1150 0.3865 0.0000 -0.0000 0.0776 -0.1345 0.7040 0.2630 0.0000 -0.0000 -0.0000 -0.0000 32. (0.00011) RY*( 8) C 1 s( 0.23%)p99.99( 71.62%)d99.99( 28.15%) -0.0000 -0.0083 0.0378 -0.0288 0.0032 0.0309 -0.0928 -0.3746 0.5900 0.0020 -0.0109 0.3211 -0.3390 -0.0000 -0.0000 -0.0000 -0.0000 0.2663 -0.0904 -0.0000 -0.0000 -0.0000 -0.0000 0.4358 0.0396 -0.0988 -0.0348 33. (0.00009) RY*( 9) C 1 s( 12.36%)p 3.66( 45.24%)d 3.43( 42.40%) 34. (0.00007) RY*(10) C 1 s( 0.00%)p 1.00( 56.83%)d 0.76( 43.17%) 35. (0.00002) RY*(11) C 1 s( 0.38%)p99.99( 75.82%)d62.13( 23.80%) 36. (0.00001) RY*(12) C 1 s( 76.78%)p 0.13( 9.78%)d 0.18( 13.45%) 37. (0.00001) RY*(13) C 1 s( 1.08%)p52.76( 56.86%)d39.03( 42.06%) 38. (0.00000) RY*(14) C 1 s( 1.87%)p 1.13( 2.11%)d51.36( 96.02%) 39. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 51.08%)d 0.96( 48.92%) 40. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 17.61%)d 4.68( 82.39%) 41. (0.00000) RY*(17) C 1 s( 3.14%)p21.12( 66.29%)d 9.74( 30.57%) 42. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 12.24%)d 7.17( 87.76%) 43. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 99.25%)d 0.01( 0.75%) 44. (0.00000) RY*(20) C 1 s( 0.33%)p26.24( 8.68%)d99.99( 90.99%) 45. (0.00000) RY*(21) C 1 s( 99.02%)p 0.01( 0.58%)d 0.00( 0.39%) 46. (0.00000) RY*(22) C 1 s( 2.58%)p 6.28( 16.21%)d31.48( 81.21%) 47. (0.01854) RY*( 1) C 2 s( 7.36%)p12.54( 92.32%)d 0.04( 0.32%) 0.0000 -0.0295 0.2687 0.0209 0.0106 0.0309 -0.4265 -0.0216 0.0146 0.0524 -0.8562 -0.0571 0.0225 -0.0000 -0.0000 -0.0000 -0.0000 -0.0134 -0.0185 -0.0000 -0.0000 -0.0000 -0.0000 -0.0360 0.0155 0.0182 0.0287 48. (0.00735) RY*( 2) C 2 s( 5.81%)p12.07( 70.14%)d 4.14( 24.05%) -0.0000 -0.0256 0.2308 -0.0630 0.0153 -0.0398 0.7455 -0.1836 -0.0300 0.0150 -0.3214 0.0698 0.0314 0.0000 0.0000 0.0000 0.0000 0.3809 -0.0477 0.0000 0.0000 0.0000 0.0000 0.2766 -0.0221 -0.0946 -0.0846 49. (0.00233) RY*( 3) C 2 s( 34.13%)p 0.61( 20.87%)d 1.32( 44.99%) 0.0000 -0.0056 0.5590 0.1656 0.0377 0.0087 0.3437 0.2072 -0.0857 0.0026 0.0403 -0.1805 0.0777 -0.0000 -0.0000 -0.0000 -0.0000 -0.6122 0.0157 -0.0000 -0.0000 -0.0000 -0.0000 -0.2580 0.0205 0.0792 0.0404 50. (0.00220) RY*( 4) C 2 s( 0.00%)p 1.00( 4.99%)d19.03( 95.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 -0.0710 0.1669 0.1265 0.0000 0.0000 0.6750 0.1297 0.6856 0.0869 0.0000 0.0000 0.0000 0.0000 51. (0.00130) RY*( 5) C 2 s( 1.98%)p20.45( 40.59%)d28.94( 57.43%) 0.0000 -0.0078 -0.0503 0.1313 -0.0038 0.0166 0.1217 0.1711 0.1359 0.0216 -0.0769 0.5465 0.1952 -0.0000 -0.0000 -0.0000 -0.0000 0.2613 0.0333 -0.0000 -0.0000 -0.0000 -0.0000 -0.7082 0.0355 0.0206 0.0408 52. (0.00124) RY*( 6) C 2 s( 0.00%)p 1.00( 61.14%)d 0.64( 38.86%) 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 -0.0373 -0.7020 -0.2521 -0.2318 0.0000 0.0000 0.4505 0.0702 -0.4089 -0.1164 0.0000 0.0000 0.0000 0.0000 53. (0.00050) RY*( 7) C 2 s( 32.68%)p 1.56( 51.06%)d 0.50( 16.26%) -0.0000 0.0130 0.5703 0.0349 -0.0128 -0.0124 -0.3149 -0.4017 -0.3382 0.0284 0.3248 0.1413 0.0961 0.0000 0.0000 0.0000 0.0000 0.2449 -0.0688 0.0000 0.0000 0.0000 0.0000 -0.0790 0.0194 -0.2343 -0.1906 54. (0.00018) RY*( 8) C 2 s( 44.93%)p 0.52( 23.49%)d 0.70( 31.58%) 0.0000 -0.0034 -0.2366 0.5543 -0.2933 -0.0004 0.0452 -0.2821 -0.1991 -0.0110 -0.0838 0.2431 0.2177 0.0000 0.0000 0.0000 0.0000 -0.2602 -0.2533 0.0000 0.0000 0.0000 0.0000 0.1891 0.0789 -0.1751 0.3336 55. (0.00011) RY*( 9) C 2 s( 28.10%)p 1.38( 38.76%)d 1.18( 33.14%) -0.0000 0.0022 0.3057 0.4331 -0.0018 -0.0126 -0.0935 -0.0318 0.5901 0.0017 0.1568 -0.0348 -0.0603 0.0000 0.0000 0.0000 0.0000 0.2196 0.1829 0.0000 0.0000 0.0000 0.0000 0.1826 -0.3205 0.1528 0.3004 56. (0.00005) RY*(10) C 2 s( 13.90%)p 3.98( 55.33%)d 2.21( 30.77%) 57. (0.00006) RY*(11) C 2 s( 0.00%)p 1.00( 73.23%)d 0.37( 26.77%) 58. (0.00002) RY*(12) C 2 s( 40.34%)p 0.68( 27.51%)d 0.80( 32.15%) 59. (0.00000) RY*(13) C 2 s( 9.46%)p 9.11( 86.18%)d 0.46( 4.35%) 60. (0.00000) RY*(14) C 2 s( 0.69%)p20.12( 13.94%)d99.99( 85.37%) 61. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 54.03%)d 0.85( 45.97%) 62. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 63. (0.00001) RY*(17) C 2 s( 12.22%)p 5.53( 67.56%)d 1.65( 20.22%) 64. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 9.33%)d 9.72( 90.67%) 65. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 66. (0.00000) RY*(20) C 2 s( 5.99%)p 0.83( 5.00%)d14.86( 89.02%) 67. (0.00000) RY*(21) C 2 s( 36.44%)p 0.13( 4.87%)d 1.61( 58.69%) 68. (0.00000) RY*(22) C 2 s( 25.99%)p 0.10( 2.64%)d 2.75( 71.37%) 69. (0.00271) RY*( 1) O 3 s( 7.94%)p11.19( 88.83%)d 0.41( 3.22%) 0.0000 0.0083 0.2776 -0.0476 0.0009 0.0014 0.4896 0.0904 -0.1179 0.0006 -0.7892 -0.0601 -0.0106 -0.0000 -0.0000 -0.0000 -0.0000 -0.0495 -0.0788 -0.0000 -0.0000 -0.0000 -0.0000 -0.1130 0.0973 -0.0276 -0.0242 70. (0.00097) RY*( 2) O 3 s( 0.00%)p 1.00( 86.21%)d 0.16( 13.79%) 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 -0.0034 0.9173 -0.1315 0.0573 0.0000 0.0000 -0.0792 0.1748 0.3160 -0.0353 0.0000 0.0000 0.0000 0.0000 71. (0.00079) RY*( 3) O 3 s( 11.46%)p 3.62( 41.51%)d 4.10( 47.03%) -0.0000 0.0151 0.3373 -0.0235 0.0056 0.0003 0.4048 -0.1947 -0.1349 0.0130 0.4372 -0.0406 -0.0468 0.0000 0.0000 0.0000 0.0000 0.3652 0.0510 0.0000 0.0000 0.0000 0.0000 -0.5568 0.1220 0.0938 -0.0249 72. (0.00021) RY*( 4) O 3 s( 1.07%)p56.40( 60.17%)d36.33( 38.76%) -0.0000 0.0111 -0.0567 0.0849 0.0113 -0.0410 -0.5988 -0.0945 -0.0950 0.0222 -0.2693 -0.3842 0.0543 -0.0000 -0.0000 -0.0000 -0.0000 -0.0368 -0.0399 -0.0000 -0.0000 -0.0000 -0.0000 -0.5701 0.1094 0.2141 -0.0436 73. (0.00016) RY*( 5) O 3 s( 35.35%)p 0.44( 15.48%)d 1.39( 49.16%) -0.0000 -0.0080 0.5945 -0.0015 -0.0069 -0.0440 -0.1388 0.1143 -0.2551 -0.0056 0.1854 0.0785 -0.1223 -0.0000 -0.0000 -0.0000 -0.0000 -0.6741 0.1684 -0.0000 -0.0000 -0.0000 -0.0000 -0.0053 -0.0806 0.0426 -0.0244 74. (0.00015) RY*( 6) O 3 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 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 -0.0076 0.1407 -0.5281 0.1919 0.0000 0.0000 0.5747 0.0919 -0.5546 0.1347 0.0000 0.0000 0.0000 0.0000 75. (0.00007) RY*( 7) O 3 s( 4.14%)p19.89( 82.44%)d 3.24( 13.41%) 76. (0.00001) RY*( 8) O 3 s( 0.91%)p94.82( 86.61%)d13.66( 12.48%) 77. (0.00000) RY*( 9) O 3 s( 0.87%)p99.99( 98.01%)d 1.29( 1.12%) 78. (0.00001) RY*(10) O 3 s( 27.02%)p 1.01( 27.18%)d 1.69( 45.79%) 79. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 58.30%)d 0.72( 41.70%) 80. (0.00001) RY*(12) O 3 s( 0.13%)p46.52( 6.20%)d99.99( 93.66%) 81. (0.00000) RY*(13) O 3 s( 99.90%)p 0.00( 0.04%)d 0.00( 0.06%) 82. (0.00000) RY*(14) O 3 s( 0.97%)p 4.62( 4.47%)d97.77( 94.56%) 83. (0.00000) RY*(15) O 3 s( 14.68%)p 5.80( 85.11%)d 0.01( 0.21%) 84. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 3.97%)d24.21( 96.03%) 85. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 86. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 87. (0.00000) RY*(19) O 3 s( 95.56%)p 0.04( 3.49%)d 0.01( 0.95%) 88. (0.00000) RY*(20) O 3 s( 0.01%)p 1.00( 1.08%)d91.44( 98.91%) 89. (0.00000) RY*(21) O 3 s( 0.00%)p 1.00( 97.82%)d 0.02( 2.18%) 90. (0.00000) RY*(22) O 3 s( 0.07%)p 1.01( 0.07%)d99.99( 99.86%) 91. (0.00160) RY*( 1) H 4 s( 91.93%)p 0.09( 8.07%) -0.0098 0.9588 0.0045 -0.2635 0.1061 0.0000 92. (0.00061) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 93. (0.00049) RY*( 3) H 4 s( 79.55%)p 0.26( 20.45%) 0.0049 -0.0593 0.8899 -0.3266 -0.3128 0.0000 94. (0.00027) RY*( 4) H 4 s( 22.28%)p 3.49( 77.72%) -0.0055 0.1680 0.4410 0.7827 0.4057 0.0000 95. (0.00001) RY*( 5) H 4 s( 6.28%)p14.92( 93.72%) 96. (0.00417) RY*( 1) O 5 s( 17.88%)p 4.43( 79.20%)d 0.16( 2.91%) -0.0000 0.0009 0.4205 -0.0440 -0.0020 -0.0245 0.8329 0.0057 -0.0158 0.0210 -0.3074 -0.0435 -0.0251 0.0000 0.0000 0.0000 0.0000 0.0868 -0.1100 0.0000 0.0000 0.0000 0.0000 0.0756 -0.0612 0.0069 0.0039 97. (0.00073) RY*( 2) O 5 s( 0.00%)p 1.00( 84.50%)d 0.18( 15.50%) 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 -0.0026 0.9122 -0.1066 0.0377 0.0000 0.0000 -0.2169 0.0068 0.2646 -0.1948 0.0000 0.0000 0.0000 0.0000 98. (0.00065) RY*( 3) O 5 s( 57.08%)p 0.58( 33.21%)d 0.17( 9.72%) -0.0000 0.0059 0.7371 -0.1654 0.0062 -0.0177 -0.2569 0.1586 -0.0628 0.0243 0.4854 0.0027 -0.0211 0.0000 0.0000 0.0000 0.0000 0.2381 -0.0582 0.0000 0.0000 0.0000 0.0000 0.1912 -0.0200 -0.0103 0.0022 99. (0.00027) RY*( 4) O 5 s( 24.22%)p 2.53( 61.31%)d 0.60( 14.47%) -0.0000 0.0047 0.3003 0.3895 -0.0150 0.0026 -0.3549 0.0771 0.0648 0.0198 -0.5630 -0.3889 0.0914 0.0000 0.0000 0.0000 0.0000 -0.1595 0.0767 0.0000 0.0000 0.0000 0.0000 0.3285 0.0568 -0.0366 0.0312 100. (0.00015) RY*( 5) O 5 s( 5.51%)p 7.86( 43.29%)d 9.30( 51.20%) 0.0000 -0.0201 0.2008 -0.1165 -0.0279 -0.0123 -0.2171 -0.3388 -0.1127 -0.0547 -0.2926 -0.1510 -0.3830 -0.0000 -0.0000 -0.0000 -0.0000 0.2931 -0.0856 -0.0000 -0.0000 -0.0000 -0.0000 -0.6127 0.0168 -0.2075 -0.0068 101. (0.00014) RY*( 6) O 5 s( 0.00%)p 1.00( 53.75%)d 0.86( 46.25%) 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 0.0029 0.3225 0.6548 -0.0691 0.0000 0.0000 0.6054 -0.1442 -0.2380 0.1362 0.0000 0.0000 0.0000 0.0000 102. (0.00011) RY*( 7) O 5 s( 1.09%)p52.75( 57.34%)d38.25( 41.57%) -0.0000 0.0124 0.0918 0.0432 -0.0209 0.0334 0.1092 -0.4387 -0.0020 0.0353 0.3215 -0.4071 -0.3123 -0.0000 -0.0000 -0.0000 -0.0000 -0.4948 0.0099 -0.0000 -0.0000 -0.0000 -0.0000 0.0051 0.1772 0.3729 0.0202 103. (0.00003) RY*( 8) O 5 s( 41.00%)p 0.26( 10.59%)d 1.18( 48.42%) 104. (0.00001) RY*( 9) O 5 s( 0.07%)p99.99( 94.23%)d81.58( 5.70%) 105. (0.00000) RY*(10) O 5 s( 99.85%)p 0.00( 0.12%)d 0.00( 0.02%) 106. (0.00000) RY*(11) O 5 s( 0.13%)p99.99( 92.33%)d59.75( 7.54%) 107. (0.00000) RY*(12) O 5 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 108. (0.00001) RY*(13) O 5 s( 37.35%)p 0.51( 18.93%)d 1.17( 43.72%) 109. (0.00000) RY*(14) O 5 s( 0.80%)p 1.73( 1.38%)d99.99( 97.82%) 110. (0.00000) RY*(15) O 5 s( 0.00%)p 1.00( 50.12%)d 1.00( 49.88%) 111. (0.00000) RY*(16) O 5 s( 0.00%)p 1.00( 1.31%)d75.36( 98.69%) 112. (0.00000) RY*(17) O 5 s( 0.00%)p 1.00( 8.10%)d11.34( 91.90%) 113. (0.00000) RY*(18) O 5 s( 0.00%)p 1.00( 3.02%)d32.09( 96.98%) 114. (0.00000) RY*(19) O 5 s( 6.61%)p13.20( 87.22%)d 0.93( 6.17%) 115. (0.00000) RY*(20) O 5 s( 0.00%)p 1.00( 2.39%)d40.85( 97.61%) 116. (0.00000) RY*(21) O 5 s( 8.40%)p 2.31( 19.40%)d 8.59( 72.20%) 117. (0.00000) RY*(22) O 5 s( 0.03%)p 2.42( 0.07%)d99.99( 99.90%) 118. (0.00280) RY*( 1)Cl 6 s( 0.00%)p 1.00( 44.32%)d 1.26( 55.68%) 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 0.0000 0.0000 0.0022 -0.6234 -0.2333 -0.0127 -0.0079 0.0000 0.0000 0.7006 -0.0486 0.2455 -0.0570 0.0000 0.0000 0.0000 0.0000 119. (0.00253) RY*( 2)Cl 6 s( 5.76%)p 8.70( 50.16%)d 7.65( 44.08%) -0.0000 0.0000 -0.0058 0.2375 -0.0349 0.0017 0.0001 -0.0000 -0.0240 -0.2670 0.0135 0.0223 -0.0009 0.0000 -0.0036 0.6145 0.2266 -0.0054 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5770 0.0396 0.0000 0.0000 0.0000 0.0000 0.3251 -0.0179 0.0063 -0.0167 120. (0.00080) RY*( 3)Cl 6 s( 35.61%)p 0.59( 21.09%)d 1.22( 43.30%) -0.0000 0.0000 -0.0161 0.5923 0.0634 0.0321 -0.0001 -0.0000 -0.0785 -0.3885 -0.1373 0.0341 0.0105 0.0000 -0.0142 -0.0416 -0.1781 -0.0056 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5030 -0.0862 0.0000 0.0000 0.0000 0.0000 0.3436 -0.0535 0.1578 -0.1633 121. (0.00051) RY*( 4)Cl 6 s( 48.20%)p 0.56( 27.21%)d 0.51( 24.59%) -0.0000 0.0000 -0.0045 -0.4456 0.5324 0.0045 -0.0000 0.0000 -0.0172 -0.4016 -0.3192 -0.0700 -0.0186 0.0000 -0.0089 -0.0213 -0.0505 -0.0170 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0511 0.0353 -0.0000 -0.0000 -0.0000 -0.0000 0.2464 0.0183 -0.4051 0.1300 122. (0.00012) RY*( 5)Cl 6 s( 0.00%)p 1.00( 39.43%)d 1.54( 60.57%) 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 0.0000 0.0000 0.0089 -0.2640 0.4784 -0.3046 -0.0540 0.0000 0.0000 -0.3218 -0.0089 0.5931 -0.3876 0.0000 0.0000 0.0000 0.0000 123. (0.00009) RY*( 6)Cl 6 s( 5.26%)p11.18( 58.81%)d 6.83( 35.93%) 124. (0.00004) RY*( 7)Cl 6 s( 2.19%)p23.75( 52.02%)d20.91( 45.79%) 125. (0.00000) RY*( 8)Cl 6 s( 0.06%)p99.99( 99.90%)d 0.61( 0.04%) 126. (0.00000) RY*( 9)Cl 6 s( 68.50%)p 0.45( 30.62%)d 0.01( 0.88%) 127. (0.00001) RY*(10)Cl 6 s( 4.75%)p 5.01( 23.82%)d15.03( 71.43%) 128. (0.00000) RY*(11)Cl 6 s( 0.19%)p99.99( 98.20%)d 8.57( 1.61%) 129. (0.00000) RY*(12)Cl 6 s( 0.04%)p99.99( 99.72%)d 5.47( 0.24%) 130. (0.00000) RY*(13)Cl 6 s( 0.00%)p 1.00( 63.52%)d 0.57( 36.48%) 131. (0.00000) RY*(14)Cl 6 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 132. (0.00000) RY*(15)Cl 6 s( 0.00%)p 1.00( 97.57%)d 0.02( 2.43%) 133. (0.00000) RY*(16)Cl 6 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 134. (0.00001) RY*(17)Cl 6 s( 9.32%)p 6.75( 62.99%)d 2.97( 27.69%) 135. (0.00000) RY*(18)Cl 6 s( 0.86%)p22.22( 19.16%)d92.78( 79.98%) 136. (0.00000) RY*(19)Cl 6 s( 16.95%)p 3.21( 54.45%)d 1.69( 28.60%) 137. (0.00000) RY*(20)Cl 6 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 138. (0.00001) RY*(21)Cl 6 s( 0.00%)p 1.00( 47.69%)d 1.10( 52.31%) 139. (0.00000) RY*(22)Cl 6 s( 0.00%)p 1.00( 7.51%)d12.32( 92.49%) 140. (0.00000) RY*(23)Cl 6 s( 99.31%)p 0.00( 0.35%)d 0.00( 0.34%) 141. (0.00000) RY*(24)Cl 6 s( 0.19%)p 7.00( 1.34%)d99.99( 98.46%) 142. (0.00000) RY*(25)Cl 6 s( 0.89%)p99.99( 98.04%)d 1.20( 1.07%) 143. (0.00000) RY*(26)Cl 6 s( 1.56%)p 1.84( 2.88%)d61.21( 95.56%) 144. (0.00108) RY*( 1) H 7 s( 95.45%)p 0.05( 4.55%) -0.0056 0.9769 0.0007 -0.1333 -0.1286 -0.1061 145. (0.00015) RY*( 2) H 7 s( 72.32%)p 0.38( 27.68%) 0.0033 -0.0315 0.8498 -0.4063 -0.0807 0.3243 146. (0.00010) RY*( 3) H 7 s( 0.58%)p99.99( 99.42%) 0.0013 0.0478 0.0596 0.6112 -0.6440 0.4537 147. (0.00007) RY*( 4) H 7 s( 22.05%)p 3.53( 77.95%) 148. (0.00004) RY*( 5) H 7 s( 9.62%)p 9.40( 90.38%) 149. (0.00108) RY*( 1) H 8 s( 95.45%)p 0.05( 4.55%) -0.0056 0.9769 0.0007 -0.1333 -0.1286 0.1061 150. (0.00015) RY*( 2) H 8 s( 72.32%)p 0.38( 27.68%) 0.0033 -0.0315 0.8498 -0.4063 -0.0807 -0.3243 151. (0.00010) RY*( 3) H 8 s( 0.58%)p99.99( 99.42%) 0.0013 0.0478 0.0596 0.6112 -0.6440 -0.4537 152. (0.00007) RY*( 4) H 8 s( 22.05%)p 3.53( 77.95%) 153. (0.00004) RY*( 5) H 8 s( 9.62%)p 9.40( 90.38%) 154. (0.08167) BD*( 1) C 1 - C 2 ( 48.42%) 0.6958* C 1 s( 28.16%)p 2.55( 71.66%)d 0.01( 0.19%) 0.0002 0.5306 -0.0070 -0.0030 0.0006 0.4412 -0.0108 -0.0044 0.0006 -0.7223 0.0010 0.0042 -0.0048 0.0000 0.0000 0.0000 0.0000 -0.0332 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0169 -0.0006 -0.0208 -0.0023 ( 51.58%) -0.7182* C 2 s( 37.40%)p 1.67( 62.54%)d 0.00( 0.05%) 0.0001 0.6110 -0.0261 0.0056 0.0021 -0.5005 0.0038 0.0118 -0.0017 0.6119 -0.0101 -0.0142 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0175 0.0063 -0.0000 -0.0000 -0.0000 -0.0000 -0.0082 -0.0022 0.0013 0.0107 155. (0.00960) BD*( 1) C 1 -Cl 6 ( 54.01%) 0.7349* C 1 s( 20.95%)p 3.75( 78.64%)d 0.02( 0.42%) 0.0000 -0.4572 0.0188 0.0084 0.0010 0.8649 -0.0181 -0.0146 -0.0093 0.1939 0.0104 -0.0050 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0288 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0452 0.0028 0.0355 -0.0040 ( 45.99%) -0.6782*Cl 6 s( 15.43%)p 5.46( 84.19%)d 0.02( 0.38%) -0.0000 -0.0001 -0.3881 -0.0606 -0.0028 0.0003 0.0000 -0.0001 -0.8964 0.0562 -0.0112 -0.0006 -0.0001 -0.0000 -0.1867 0.0146 -0.0017 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0487 -0.0048 0.0304 0.0029 156. (0.01888) BD*( 1) C 1 - H 7 ( 38.02%) 0.6166* C 1 s( 25.45%)p 2.92( 74.44%)d 0.00( 0.11%) 0.0001 -0.5044 -0.0086 -0.0051 -0.0001 -0.1608 -0.0052 0.0006 -0.0009 -0.4681 0.0066 -0.0057 0.0006 -0.7065 -0.0088 -0.0057 -0.0034 0.0001 -0.0048 -0.0132 -0.0027 -0.0213 -0.0076 0.0041 0.0028 -0.0176 -0.0052 ( 61.98%) -0.7873* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0031 0.0000 0.0009 0.0078 0.0130 157. (0.01888) BD*( 1) C 1 - H 8 ( 38.02%) 0.6166* C 1 s( 25.45%)p 2.92( 74.44%)d 0.00( 0.11%) 0.0001 -0.5044 -0.0086 -0.0051 -0.0001 -0.1608 -0.0052 0.0006 -0.0009 -0.4681 0.0066 -0.0057 0.0006 0.7065 0.0088 0.0057 0.0034 0.0001 -0.0048 0.0132 0.0027 0.0213 0.0076 0.0041 0.0028 -0.0176 -0.0052 ( 61.98%) -0.7873* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0031 0.0000 0.0009 0.0078 -0.0130 158. (0.10473) BD*( 1) C 2 - O 3 ( 68.23%) 0.8260* C 2 s( 27.63%)p 2.61( 72.25%)d 0.00( 0.12%) 0.0001 -0.5256 -0.0048 0.0049 0.0015 -0.8341 -0.0372 0.0107 -0.0074 -0.1584 -0.0038 0.0047 -0.0048 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0251 0.0065 0.0151 -0.0025 ( 31.77%) -0.5636* O 3 s( 33.12%)p 2.01( 66.56%)d 0.01( 0.32%) -0.0000 -0.5754 0.0090 0.0035 -0.0001 0.7858 -0.0098 -0.0073 -0.0013 0.2190 -0.0026 -0.0049 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0361 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0292 -0.0018 0.0327 0.0004 159. (0.02162) BD*( 1) C 2 - O 5 ( 65.12%) 0.8070* C 2 s( 34.93%)p 1.86( 64.97%)d 0.00( 0.11%) -0.0000 -0.5900 -0.0334 0.0031 0.0029 0.2244 0.0117 -0.0003 -0.0016 0.7718 0.0589 -0.0048 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0145 0.0053 0.0000 0.0000 0.0000 0.0000 0.0249 -0.0053 0.0132 -0.0054 ( 34.88%) -0.5906* O 5 s( 41.56%)p 1.39( 57.88%)d 0.01( 0.56%) -0.0000 -0.6444 0.0172 0.0050 0.0001 -0.2311 0.0089 0.0022 0.0005 -0.7246 0.0160 -0.0015 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0407 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0510 0.0036 0.0357 0.0024 160. (0.20052) BD*( 2) C 2 - O 5 ( 69.22%) 0.8320* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 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 0.9982 -0.0355 0.0173 -0.0169 0.0000 0.0000 -0.0103 0.0013 -0.0408 -0.0049 0.0000 0.0000 0.0000 0.0000 ( 30.78%) -0.5548* O 5 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 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 0.9978 -0.0096 0.0030 -0.0023 0.0000 0.0000 0.0211 0.0002 0.0621 0.0004 0.0000 0.0000 0.0000 0.0000 161. (0.00990) BD*( 1) O 3 - H 4 ( 24.88%) 0.4988* O 3 s( 21.51%)p 3.63( 78.15%)d 0.02( 0.34%) -0.0002 0.4637 0.0064 -0.0044 -0.0001 0.5341 -0.0261 0.0059 -0.0006 -0.7040 0.0013 0.0006 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0251 -0.0047 -0.0000 -0.0000 -0.0000 -0.0000 -0.0420 -0.0007 -0.0307 0.0001 ( 75.12%) -0.8667* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0064 0.0004 -0.0054 0.0211 -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 90.0 304.8 90.0 300.6 4.2 90.0 129.5 4.6 2. BD ( 1) C 1 -Cl 6 90.0 191.8 90.0 193.7 1.9 -- -- -- 3. BD ( 1) C 1 - H 7 35.8 69.0 34.4 70.4 1.7 -- -- -- 4. BD ( 1) C 1 - H 8 144.2 69.0 145.6 70.4 1.7 -- -- -- 5. BD ( 1) C 2 - O 3 90.0 16.0 90.0 10.6 5.4 -- -- -- 6. BD ( 1) C 2 - O 5 90.0 252.2 90.0 254.2 2.0 -- -- -- 7. BD ( 2) C 2 - O 5 90.0 252.2 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) O 3 - H 4 90.0 303.2 90.0 306.3 3.1 -- -- -- 18. LP ( 1) O 3 -- -- 90.0 66.0 -- -- -- -- 19. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 1) O 5 -- -- 90.0 253.4 -- -- -- -- 21. LP ( 2) O 5 -- -- 90.0 342.6 -- -- -- -- 23. LP ( 2)Cl 6 -- -- 0.0 0.0 -- -- -- -- 24. LP ( 3)Cl 6 -- -- 90.0 102.5 -- -- -- -- 158. BD*( 1) C 2 - O 3 90.0 16.0 90.0 10.6 5.4 -- -- -- 160. BD*( 2) C 2 - O 5 90.0 252.2 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 / 69. RY*( 1) O 3 0.82 1.52 0.032 1. BD ( 1) C 1 - C 2 / 96. RY*( 1) O 5 1.68 1.61 0.047 1. BD ( 1) C 1 - C 2 /119. RY*( 2)Cl 6 0.65 1.32 0.026 1. BD ( 1) C 1 - C 2 /159. BD*( 1) C 2 - O 5 1.44 1.31 0.039 1. BD ( 1) C 1 - C 2 /161. BD*( 1) O 3 - H 4 2.24 1.06 0.043 2. BD ( 1) C 1 -Cl 6 / 47. RY*( 1) C 2 0.75 1.74 0.032 2. BD ( 1) C 1 -Cl 6 /158. BD*( 1) C 2 - O 3 2.52 1.00 0.046 3. BD ( 1) C 1 - H 7 /118. RY*( 1)Cl 6 0.75 1.16 0.027 3. BD ( 1) C 1 - H 7 /155. BD*( 1) C 1 -Cl 6 0.68 0.67 0.019 3. BD ( 1) C 1 - H 7 /159. BD*( 1) C 2 - O 5 2.22 1.18 0.046 3. BD ( 1) C 1 - H 7 /160. BD*( 2) C 2 - O 5 4.49 0.54 0.046 4. BD ( 1) C 1 - H 8 /118. RY*( 1)Cl 6 0.75 1.16 0.027 4. BD ( 1) C 1 - H 8 /155. BD*( 1) C 1 -Cl 6 0.68 0.67 0.019 4. BD ( 1) C 1 - H 8 /159. BD*( 1) C 2 - O 5 2.22 1.18 0.046 4. BD ( 1) C 1 - H 8 /160. BD*( 2) C 2 - O 5 4.49 0.54 0.046 5. BD ( 1) C 2 - O 3 /155. BD*( 1) C 1 -Cl 6 1.74 1.06 0.038 6. BD ( 1) C 2 - O 5 / 47. RY*( 1) C 2 1.48 2.19 0.051 6. BD ( 1) C 2 - O 5 /154. BD*( 1) C 1 - C 2 1.42 1.46 0.041 7. BD ( 2) C 2 - O 5 / 70. RY*( 2) O 3 0.59 1.23 0.024 7. BD ( 2) C 2 - O 5 /156. BD*( 1) C 1 - H 7 1.23 0.77 0.028 7. BD ( 2) C 2 - O 5 /157. BD*( 1) C 1 - H 8 1.23 0.77 0.028 7. BD ( 2) C 2 - O 5 /160. BD*( 2) C 2 - O 5 0.71 0.40 0.016 8. BD ( 1) O 3 - H 4 / 47. RY*( 1) C 2 1.07 1.83 0.040 8. BD ( 1) O 3 - H 4 / 48. RY*( 2) C 2 0.60 2.30 0.033 8. BD ( 1) O 3 - H 4 /154. BD*( 1) C 1 - C 2 3.51 1.10 0.057 8. BD ( 1) O 3 - H 4 /159. BD*( 1) C 2 - O 5 0.98 1.39 0.033 9. CR ( 1) C 1 / 48. RY*( 2) C 2 0.74 11.66 0.083 9. CR ( 1) C 1 / 53. RY*( 7) C 2 0.78 11.18 0.083 9. CR ( 1) C 1 /155. BD*( 1) C 1 -Cl 6 2.15 10.25 0.133 9. CR ( 1) C 1 /159. BD*( 1) C 2 - O 5 0.72 10.76 0.079 10. CR ( 1) C 2 / 25. RY*( 1) C 1 0.90 10.83 0.088 11. CR ( 1) O 3 / 47. RY*( 1) C 2 0.99 20.04 0.126 11. CR ( 1) O 3 / 48. RY*( 2) C 2 1.47 20.50 0.155 11. CR ( 1) O 3 / 49. RY*( 3) C 2 0.68 21.01 0.106 12. CR ( 1) O 5 / 47. RY*( 1) C 2 7.09 19.92 0.337 12. CR ( 1) O 5 /154. BD*( 1) C 1 - C 2 0.73 19.19 0.108 14. CR ( 2)Cl 6 / 25. RY*( 1) C 1 0.72 11.03 0.080 14. CR ( 2)Cl 6 / 27. RY*( 3) C 1 0.71 11.40 0.080 18. LP ( 1) O 3 / 47. RY*( 1) C 2 2.79 1.71 0.062 18. LP ( 1) O 3 / 48. RY*( 2) C 2 0.94 2.18 0.040 18. LP ( 1) O 3 / 49. RY*( 3) C 2 1.32 2.68 0.053 18. LP ( 1) O 3 / 93. RY*( 3) H 4 0.70 2.31 0.036 18. LP ( 1) O 3 /155. BD*( 1) C 1 -Cl 6 0.61 0.76 0.019 18. LP ( 1) O 3 /159. BD*( 1) C 2 - O 5 7.19 1.27 0.085 19. LP ( 2) O 3 / 50. RY*( 4) C 2 1.12 2.86 0.053 19. LP ( 2) O 3 / 92. RY*( 2) H 4 0.91 2.23 0.042 19. LP ( 2) O 3 /160. BD*( 2) C 2 - O 5 45.44 0.35 0.113 20. LP ( 1) O 5 / 47. RY*( 1) C 2 18.51 1.77 0.162 20. LP ( 1) O 5 / 59. RY*( 13) C 2 1.70 4.85 0.082 20. LP ( 1) O 5 /154. BD*( 1) C 1 - C 2 2.17 1.05 0.043 20. LP ( 1) O 5 /158. BD*( 1) C 2 - O 3 1.53 1.03 0.036 21. LP ( 2) O 5 / 48. RY*( 2) C 2 1.85 1.81 0.054 21. LP ( 2) O 5 / 49. RY*( 3) C 2 1.10 2.32 0.047 21. LP ( 2) O 5 / 63. RY*( 17) C 2 0.66 1.96 0.034 21. LP ( 2) O 5 / 72. RY*( 4) O 3 0.51 1.36 0.025 21. LP ( 2) O 5 / 98. RY*( 3) O 5 0.78 1.65 0.033 21. LP ( 2) O 5 /154. BD*( 1) C 1 - C 2 21.31 0.62 0.104 21. LP ( 2) O 5 /158. BD*( 1) C 2 - O 3 36.98 0.60 0.135 22. LP ( 1)Cl 6 / 25. RY*( 1) C 1 0.76 1.53 0.030 22. LP ( 1)Cl 6 / 27. RY*( 3) C 1 1.04 1.90 0.040 23. LP ( 2)Cl 6 / 26. RY*( 2) C 1 1.42 1.09 0.035 23. LP ( 2)Cl 6 /156. BD*( 1) C 1 - H 7 3.74 0.68 0.045 23. LP ( 2)Cl 6 /157. BD*( 1) C 1 - H 8 3.74 0.68 0.045 24. LP ( 3)Cl 6 / 25. RY*( 1) C 1 0.88 0.94 0.026 24. LP ( 3)Cl 6 /154. BD*( 1) C 1 - C 2 5.36 0.65 0.053 24. LP ( 3)Cl 6 /156. BD*( 1) C 1 - H 7 1.11 0.68 0.025 24. LP ( 3)Cl 6 /157. BD*( 1) C 1 - H 8 1.11 0.68 0.025 24. LP ( 3)Cl 6 /158. BD*( 1) C 2 - O 3 0.73 0.63 0.019 158. BD*( 1) C 2 - O 3 / 48. RY*( 2) C 2 0.78 1.21 0.115 158. BD*( 1) C 2 - O 3 / 58. RY*( 12) C 2 0.69 10.24 0.328 158. BD*( 1) C 2 - O 3 / 72. RY*( 4) O 3 1.42 0.76 0.128 158. BD*( 1) C 2 - O 3 /156. BD*( 1) C 1 - H 7 0.90 0.04 0.023 158. BD*( 1) C 2 - O 3 /157. BD*( 1) C 1 - H 8 0.90 0.04 0.023 158. BD*( 1) C 2 - O 3 /161. BD*( 1) O 3 - H 4 0.96 0.05 0.026 160. BD*( 2) C 2 - O 5 / 50. RY*( 4) C 2 0.77 2.51 0.123 160. BD*( 2) C 2 - O 5 /112. RY*( 17) O 5 0.50 1.53 0.078 160. BD*( 2) C 2 - O 5 /156. BD*( 1) C 1 - H 7 0.94 0.37 0.050 160. BD*( 2) C 2 - O 5 /157. BD*( 1) C 1 - H 8 0.94 0.37 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H3O2Cl) 1. BD ( 1) C 1 - C 2 1.98433 -0.69708 161(v),96(v),159(g),69(v) 119(v) 2. BD ( 1) C 1 -Cl 6 1.99085 -0.68806 158(v),47(v) 3. BD ( 1) C 1 - H 7 1.97511 -0.56371 160(v),159(v),118(v),155(g) 4. BD ( 1) C 1 - H 8 1.97511 -0.56371 160(v),159(v),118(v),155(g) 5. BD ( 1) C 2 - O 3 1.99436 -0.95910 155(v) 6. BD ( 1) C 2 - O 5 1.99749 -1.13494 47(g),154(g) 7. BD ( 2) C 2 - O 5 1.99225 -0.41761 156(v),157(v),160(g),70(v) 8. BD ( 1) O 3 - H 4 1.98565 -0.77982 154(v),47(v),159(v),48(v) 9. CR ( 1) C 1 1.99899 -10.14274 155(g),53(v),48(v),159(v) 10. CR ( 1) C 2 1.99944 -10.21972 25(v),158(g) 11. CR ( 1) O 3 1.99974 -18.98637 48(v),47(v),49(v) 12. CR ( 1) O 5 1.99972 -18.86589 47(v),154(v),158(v) 13. CR ( 1)Cl 6 2.00000 -100.34082 14. CR ( 2)Cl 6 1.99980 -10.41458 25(v),27(v) 15. CR ( 3)Cl 6 1.99995 -7.22918 16. CR ( 4)Cl 6 1.99999 -7.22104 17. CR ( 5)Cl 6 1.99999 -7.22072 18. LP ( 1) O 3 1.97774 -0.65912 159(v),47(v),49(v),48(v) 93(v),155(r) 19. LP ( 2) O 3 1.83233 -0.36736 160(v),50(v),92(v) 20. LP ( 1) O 5 1.97959 -0.72384 47(v),154(v),59(v),158(v) 21. LP ( 2) O 5 1.84025 -0.29230 158(v),154(v),48(v),49(v) 98(g),63(v),72(r) 22. LP ( 1)Cl 6 1.99725 -0.91650 27(v),25(v) 23. LP ( 2)Cl 6 1.97387 -0.32500 156(v),157(v),26(v) 24. LP ( 3)Cl 6 1.96671 -0.32393 154(v),156(v),157(v),25(v) 158(r) 25. RY*( 1) C 1 0.00542 0.61468 26. RY*( 2) C 1 0.00348 0.76948 27. RY*( 3) C 1 0.00321 0.98765 28. RY*( 4) C 1 0.00143 0.99168 29. RY*( 5) C 1 0.00099 0.88476 30. RY*( 6) C 1 0.00041 0.87249 31. RY*( 7) C 1 0.00031 1.29541 32. RY*( 8) C 1 0.00011 0.97748 33. RY*( 9) C 1 0.00009 2.21205 34. RY*( 10) C 1 0.00007 2.23364 35. RY*( 11) C 1 0.00002 1.55776 36. RY*( 12) C 1 0.00001 0.92697 37. RY*( 13) C 1 0.00001 2.03100 38. RY*( 14) C 1 0.00000 3.39895 39. RY*( 15) C 1 0.00000 0.79396 40. RY*( 16) C 1 0.00000 2.96274 41. RY*( 17) C 1 0.00000 2.02522 42. RY*( 18) C 1 0.00000 3.11185 43. RY*( 19) C 1 0.00000 1.26747 44. RY*( 20) C 1 0.00000 3.25831 45. RY*( 21) C 1 0.00000 22.66083 46. RY*( 22) C 1 0.00000 3.10901 47. RY*( 1) C 2 0.01854 1.05102 48. RY*( 2) C 2 0.00735 1.51691 49. RY*( 3) C 2 0.00233 2.02293 50. RY*( 4) C 2 0.00220 2.49293 51. RY*( 5) C 2 0.00130 1.94945 52. RY*( 6) C 2 0.00124 1.12622 53. RY*( 7) C 2 0.00050 1.03908 54. RY*( 8) C 2 0.00018 5.36008 55. RY*( 9) C 2 0.00011 2.39902 56. RY*( 10) C 2 0.00005 2.09286 57. RY*( 11) C 2 0.00006 1.09619 58. RY*( 12) C 2 0.00002 10.55022 59. RY*( 13) C 2 0.00000 4.13081 60. RY*( 14) C 2 0.00000 2.95446 61. RY*( 15) C 2 0.00000 1.47612 62. RY*( 16) C 2 0.00000 2.56057 63. RY*( 17) C 2 0.00001 1.66671 64. RY*( 18) C 2 0.00000 2.25264 65. RY*( 19) C 2 0.00000 2.53001 66. RY*( 20) C 2 0.00000 3.24449 67. RY*( 21) C 2 0.00000 7.26450 68. RY*( 22) C 2 0.00000 2.61660 69. RY*( 1) O 3 0.00271 0.82344 70. RY*( 2) O 3 0.00097 0.81277 71. RY*( 3) O 3 0.00079 1.36671 72. RY*( 4) O 3 0.00021 1.07174 73. RY*( 5) O 3 0.00016 1.93513 74. RY*( 6) O 3 0.00015 1.38476 75. RY*( 7) O 3 0.00007 1.37389 76. RY*( 8) O 3 0.00001 1.30748 77. RY*( 9) O 3 0.00000 5.10041 78. RY*( 10) O 3 0.00001 1.80191 79. RY*( 11) O 3 0.00000 1.10729 80. RY*( 12) O 3 0.00001 1.81343 81. RY*( 13) O 3 0.00000 49.16892 82. RY*( 14) O 3 0.00000 6.59871 83. RY*( 15) O 3 0.00000 4.54433 84. RY*( 16) O 3 0.00000 6.49082 85. RY*( 17) O 3 0.00000 1.32344 86. RY*( 18) O 3 0.00000 6.61207 87. RY*( 19) O 3 0.00000 2.15280 88. RY*( 20) O 3 0.00000 6.57871 89. RY*( 21) O 3 0.00000 4.77245 90. RY*( 22) O 3 0.00000 6.78513 91. RY*( 1) H 4 0.00160 1.31627 92. RY*( 2) H 4 0.00061 1.86220 93. RY*( 3) H 4 0.00049 1.64629 94. RY*( 4) H 4 0.00027 2.06982 95. RY*( 5) H 4 0.00001 2.58223 96. RY*( 1) O 5 0.00417 0.91172 97. RY*( 2) O 5 0.00073 0.99972 98. RY*( 3) O 5 0.00065 1.35443 99. RY*( 4) O 5 0.00027 0.75938 100. RY*( 5) O 5 0.00015 2.38964 101. RY*( 6) O 5 0.00014 1.10854 102. RY*( 7) O 5 0.00011 2.04290 103. RY*( 8) O 5 0.00003 1.94091 104. RY*( 9) O 5 0.00001 3.55881 105. RY*( 10) O 5 0.00000 49.51912 106. RY*( 11) O 5 0.00000 4.80524 107. RY*( 12) O 5 0.00000 4.94455 108. RY*( 13) O 5 0.00001 1.71395 109. RY*( 14) O 5 0.00000 6.65348 110. RY*( 15) O 5 0.00000 1.24042 111. RY*( 16) O 5 0.00000 6.66060 112. RY*( 17) O 5 0.00000 1.51132 113. RY*( 18) O 5 0.00000 6.56127 114. RY*( 19) O 5 0.00000 1.10003 115. RY*( 20) O 5 0.00000 6.66952 116. RY*( 21) O 5 0.00000 1.83549 117. RY*( 22) O 5 0.00000 6.81049 118. RY*( 1)Cl 6 0.00280 0.59468 119. RY*( 2)Cl 6 0.00253 0.62016 120. RY*( 3)Cl 6 0.00080 0.69662 121. RY*( 4)Cl 6 0.00051 0.71601 122. RY*( 5)Cl 6 0.00012 0.47441 123. RY*( 6)Cl 6 0.00009 0.71726 124. RY*( 7)Cl 6 0.00004 1.02088 125. RY*( 8)Cl 6 0.00000 22.99774 126. RY*( 9)Cl 6 0.00000 1.25659 127. RY*( 10)Cl 6 0.00001 0.80909 128. RY*( 11)Cl 6 0.00000 4.71191 129. RY*( 12)Cl 6 0.00000 23.21993 130. RY*( 13)Cl 6 0.00000 0.71113 131. RY*( 14)Cl 6 0.00000 207.76293 132. RY*( 15)Cl 6 0.00000 4.51040 133. RY*( 16)Cl 6 0.00000 23.35348 134. RY*( 17)Cl 6 0.00001 0.79021 135. RY*( 18)Cl 6 0.00000 2.15013 136. RY*( 19)Cl 6 0.00000 1.00084 137. RY*( 20)Cl 6 0.00000 2.46219 138. RY*( 21)Cl 6 0.00001 0.61415 139. RY*( 22)Cl 6 0.00000 2.22284 140. RY*( 23)Cl 6 0.00000 16.70474 141. RY*( 24)Cl 6 0.00000 2.67035 142. RY*( 25)Cl 6 0.00000 5.38684 143. RY*( 26)Cl 6 0.00000 2.46588 144. RY*( 1) H 7 0.00108 0.68932 145. RY*( 2) H 7 0.00015 2.12969 146. RY*( 3) H 7 0.00010 1.95627 147. RY*( 4) H 7 0.00007 2.14166 148. RY*( 5) H 7 0.00004 2.48277 149. RY*( 1) H 8 0.00108 0.68932 150. RY*( 2) H 8 0.00015 2.12969 151. RY*( 3) H 8 0.00010 1.95627 152. RY*( 4) H 8 0.00007 2.14166 153. RY*( 5) H 8 0.00004 2.48277 154. BD*( 1) C 1 - C 2 0.08167 0.32476 155. BD*( 1) C 1 -Cl 6 0.00960 0.10411 156. BD*( 1) C 1 - H 7 0.01888 0.35337 157. BD*( 1) C 1 - H 8 0.01888 0.35337 158. BD*( 1) C 2 - O 3 0.10473 0.30956 72(g),161(g),156(v),157(v) 48(g),58(g),155(v) 159. BD*( 1) C 2 - O 5 0.02162 0.61329 160. BD*( 2) C 2 - O 5 0.20052 -0.01926 156(v),157(v),50(g),112(g) 161. BD*( 1) O 3 - H 4 0.00990 0.35852 ------------------------------- Total Lewis 47.46051 ( 98.8761%) Valence non-Lewis 0.46581 ( 0.9704%) Rydberg non-Lewis 0.07368 ( 0.1535%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H3Cl1O2\ESSELMAN\17-May -2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H3O2C l chloroacetic acid Cs\\0,1\C\C,1,1.516680199\O,2,1.35529272,1,108.819 6851\H,3,0.970655674,2,107.1757111,1,180.,0\O,2,1.196451453,1,127.4020 969,3,180.,0\Cl,1,1.784955871,2,112.9984087,3,180.,0\H,1,1.088654363,2 ,109.222733,3,-59.16180118,0\H,1,1.088654363,2,109.222733,3,59.1618011 8,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-688.7842935\RMSD=9.545e-0 9\Dipole=1.127313,0.,0.0236663\Quadrupole=-1.2248034,0.3325449,0.89225 86,0.,2.258078,0.\PG=CS [SG(C2H1Cl1O2),X(H2)]\\@ The archive entry for this job was punched. FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 28.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun May 17 08:27:15 2026.