Entering Link 1 = C:\G03W\l1.exe PID= 5940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\Mod 2- Fri\AlCl4-\FINALALCL4- second NBO. chk ---------------------------------------------- # b3lyp/6-31g pop=(nbo,full) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --------- alcl4 NBO --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al 0. 0. 0. Cl 0. 1.83888 1.30018 Cl 1.83888 0. -1.30018 Cl 0. -1.83888 1.30018 Cl -1.83888 0. -1.30018 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.838879 1.300182 3 17 0 1.838879 0.000000 -1.300182 4 17 0 0.000000 -1.838879 1.300182 5 17 0 -1.838879 0.000000 -1.300182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.252099 0.000000 3 Cl 2.252099 3.677614 0.000000 4 Cl 2.252099 3.677758 3.677614 0.000000 5 Cl 2.252099 3.677614 3.677758 3.677614 0.000000 Stoichiometry AlCl4(1-) Framework group D2D[O(Al),2SGD(Cl2)] Deg. of freedom 2 Full point group D2D Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.838879 1.300182 3 17 0 1.838879 0.000000 -1.300182 4 17 0 0.000000 -1.838879 1.300182 5 17 0 -1.838879 0.000000 -1.300182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0685713 1.0685713 1.0684877 Standard basis: 6-31G (6D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 65 basis functions, 230 primitive gaussians, 65 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 457.2186011519 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 65 RedAO= T NBF= 27 6 16 16 NBsUse= 65 1.00D-06 NBFU= 27 6 16 16 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B1) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B2) (A2) (E) (E) Virtual (A1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (E) (E) (B2) (B2) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4053452. SCF Done: E(RB+HF-LYP) = -2083.52958357 A.U. after 5 cycles Convg = 0.1615D-05 -V/T = 2.0020 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (E) (E) (B2) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B1) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B2) (A2) (E) (E) Virtual (A1) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (B2) (E) (E) (B2) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.36298-101.36296-101.36296-101.36296 -56.01209 Alpha occ. eigenvalues -- -9.29609 -9.29603 -9.29603 -9.29603 -7.05647 Alpha occ. eigenvalues -- -7.05647 -7.05647 -7.05644 -7.05040 -7.05039 Alpha occ. eigenvalues -- -7.05039 -7.05038 -7.05038 -7.05038 -7.05035 Alpha occ. eigenvalues -- -7.05035 -4.10019 -2.65295 -2.65295 -2.65293 Alpha occ. eigenvalues -- -0.67230 -0.65222 -0.65222 -0.65222 -0.30546 Alpha occ. eigenvalues -- -0.22951 -0.22951 -0.22950 -0.18059 -0.18058 Alpha occ. eigenvalues -- -0.17637 -0.17637 -0.17636 -0.16082 -0.16082 Alpha occ. eigenvalues -- -0.16082 Alpha virt. eigenvalues -- 0.10745 0.18958 0.18958 0.18959 0.24815 Alpha virt. eigenvalues -- 0.31962 0.31963 0.31963 0.55366 0.55372 Alpha virt. eigenvalues -- 0.55965 0.55965 0.55967 0.57543 0.67254 Alpha virt. eigenvalues -- 0.67254 0.67261 0.73721 0.73724 0.73724 Alpha virt. eigenvalues -- 0.79928 0.79932 0.79932 0.94111 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (B2)--O (E)--O (E)--O (A1)--O EIGENVALUES -- -101.36298-101.36296-101.36296-101.36296 -56.01209 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.99722 2 2S 0.00009 0.00000 0.00000 0.00000 0.01100 3 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 3S 0.00001 0.00000 0.00000 0.00000 -0.00373 7 3PX 0.00000 0.00000 -0.00026 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00026 0.00000 9 3PZ 0.00000 -0.00026 0.00000 0.00000 0.00000 10 4S -0.00373 0.00000 0.00000 0.00000 -0.00062 11 4PX 0.00000 0.00000 -0.00121 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00121 0.00000 13 4PZ 0.00000 -0.00121 0.00000 0.00000 0.00000 14 2 Cl 1S 0.49823 0.49824 0.00000 0.70462 -0.00001 15 2S 0.00634 0.00636 0.00000 0.00899 -0.00005 16 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 17 2PY -0.00004 -0.00004 0.00000 -0.00005 0.00001 18 2PZ -0.00003 -0.00002 0.00000 -0.00004 0.00001 19 3S -0.00274 -0.00241 0.00000 -0.00341 -0.00042 20 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 21 3PY 0.00011 0.00013 0.00000 0.00011 -0.00001 22 3PZ 0.00008 0.00002 0.00000 0.00013 -0.00001 23 4S 0.00275 0.00183 0.00000 0.00258 0.00113 24 4PX 0.00000 0.00000 0.00031 0.00000 0.00000 25 4PY -0.00059 -0.00043 0.00000 -0.00030 -0.00061 26 4PZ -0.00042 0.00000 0.00000 -0.00043 -0.00043 27 3 Cl 1S 0.49823 -0.49824 0.70462 0.00000 -0.00001 28 2S 0.00634 -0.00636 0.00899 0.00000 -0.00005 29 2PX -0.00004 0.00004 -0.00005 0.00000 0.00001 30 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 31 2PZ 0.00003 -0.00002 0.00004 0.00000 -0.00001 32 3S -0.00274 0.00241 -0.00341 0.00000 -0.00042 33 3PX 0.00011 -0.00013 0.00011 0.00000 -0.00001 34 3PY 0.00000 0.00000 0.00000 -0.00008 0.00000 35 3PZ -0.00008 0.00002 -0.00013 0.00000 0.00001 36 4S 0.00275 -0.00183 0.00258 0.00000 0.00113 37 4PX -0.00059 0.00043 -0.00030 0.00000 -0.00061 38 4PY 0.00000 0.00000 0.00000 0.00031 0.00000 39 4PZ 0.00042 0.00000 0.00043 0.00000 0.00043 40 4 Cl 1S 0.49823 0.49824 0.00000 -0.70462 -0.00001 41 2S 0.00634 0.00636 0.00000 -0.00899 -0.00005 42 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 43 2PY 0.00004 0.00004 0.00000 -0.00005 -0.00001 44 2PZ -0.00003 -0.00002 0.00000 0.00004 0.00001 45 3S -0.00274 -0.00241 0.00000 0.00341 -0.00042 46 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 47 3PY -0.00011 -0.00013 0.00000 0.00011 0.00001 48 3PZ 0.00008 0.00002 0.00000 -0.00013 -0.00001 49 4S 0.00275 0.00183 0.00000 -0.00258 0.00113 50 4PX 0.00000 0.00000 0.00031 0.00000 0.00000 51 4PY 0.00059 0.00043 0.00000 -0.00030 0.00061 52 4PZ -0.00042 0.00000 0.00000 0.00043 -0.00043 53 5 Cl 1S 0.49823 -0.49824 -0.70462 0.00000 -0.00001 54 2S 0.00634 -0.00636 -0.00899 0.00000 -0.00005 55 2PX 0.00004 -0.00004 -0.00005 0.00000 -0.00001 56 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 57 2PZ 0.00003 -0.00002 -0.00004 0.00000 -0.00001 58 3S -0.00274 0.00241 0.00341 0.00000 -0.00042 59 3PX -0.00011 0.00013 0.00011 0.00000 0.00001 60 3PY 0.00000 0.00000 0.00000 -0.00008 0.00000 61 3PZ -0.00008 0.00002 0.00013 0.00000 0.00001 62 4S 0.00275 -0.00183 -0.00258 0.00000 0.00113 63 4PX 0.00059 -0.00043 -0.00030 0.00000 0.00061 64 4PY 0.00000 0.00000 0.00000 0.00031 0.00000 65 4PZ 0.00042 0.00000 -0.00043 0.00000 0.00043 6 7 8 9 10 (A1)--O (B2)--O (E)--O (E)--O (E)--O EIGENVALUES -- -9.29609 -9.29603 -9.29603 -9.29603 -7.05647 1 1 Al 1S 0.00002 0.00000 0.00000 0.00000 0.00000 2 2S -0.00041 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 4 2PY 0.00000 0.00000 0.00008 0.00000 -0.00018 5 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 6 3S -0.00010 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00139 0.00000 8 3PY 0.00000 0.00000 0.00139 0.00000 -0.00100 9 3PZ 0.00000 0.00139 0.00000 0.00000 0.00000 10 4S 0.02071 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00678 0.00000 12 4PY 0.00000 0.00000 0.00678 0.00000 -0.00110 13 4PZ 0.00000 0.00678 0.00000 0.00000 0.00000 14 2 Cl 1S -0.14280 -0.14285 -0.20202 0.00000 -0.00173 15 2S 0.51392 0.51381 0.72663 0.00000 0.00613 16 2PX 0.00000 0.00000 0.00000 -0.00006 0.00000 17 2PY -0.00317 -0.00313 -0.00450 0.00000 0.57225 18 2PZ -0.00224 -0.00228 -0.00313 0.00000 0.40394 19 3S 0.02204 0.02036 0.02880 0.00000 -0.00164 20 3PX 0.00000 0.00000 0.00000 0.00040 0.00000 21 3PY -0.00093 -0.00105 -0.00108 0.00000 0.01745 22 3PZ -0.00066 -0.00034 -0.00105 0.00000 0.01219 23 4S -0.01583 -0.01092 -0.01544 0.00000 0.00250 24 4PX 0.00000 0.00000 0.00000 -0.00167 0.00000 25 4PY 0.00335 0.00252 0.00188 0.00000 -0.00604 26 4PZ 0.00236 0.00011 0.00252 0.00000 -0.00410 27 3 Cl 1S -0.14280 0.14285 0.00000 -0.20202 0.00000 28 2S 0.51392 -0.51381 0.00000 0.72663 0.00000 29 2PX -0.00317 0.00313 0.00000 -0.00450 0.00000 30 2PY 0.00000 0.00000 -0.00006 0.00000 0.00096 31 2PZ 0.00224 -0.00228 0.00000 0.00313 0.00000 32 3S 0.02204 -0.02036 0.00000 0.02880 0.00000 33 3PX -0.00093 0.00105 0.00000 -0.00108 0.00000 34 3PY 0.00000 0.00000 0.00040 0.00000 0.00020 35 3PZ 0.00066 -0.00034 0.00000 0.00105 0.00000 36 4S -0.01583 0.01092 0.00000 -0.01544 0.00000 37 4PX 0.00335 -0.00252 0.00000 0.00188 0.00000 38 4PY 0.00000 0.00000 -0.00167 0.00000 -0.00024 39 4PZ -0.00236 0.00011 0.00000 -0.00252 0.00000 40 4 Cl 1S -0.14280 -0.14285 0.20202 0.00000 0.00173 41 2S 0.51392 0.51381 -0.72663 0.00000 -0.00613 42 2PX 0.00000 0.00000 0.00000 -0.00006 0.00000 43 2PY 0.00317 0.00313 -0.00450 0.00000 0.57225 44 2PZ -0.00224 -0.00228 0.00313 0.00000 -0.40394 45 3S 0.02204 0.02036 -0.02880 0.00000 0.00164 46 3PX 0.00000 0.00000 0.00000 0.00040 0.00000 47 3PY 0.00093 0.00105 -0.00108 0.00000 0.01745 48 3PZ -0.00066 -0.00034 0.00105 0.00000 -0.01219 49 4S -0.01583 -0.01092 0.01544 0.00000 -0.00250 50 4PX 0.00000 0.00000 0.00000 -0.00167 0.00000 51 4PY -0.00335 -0.00252 0.00188 0.00000 -0.00604 52 4PZ 0.00236 0.00011 -0.00252 0.00000 0.00410 53 5 Cl 1S -0.14280 0.14285 0.00000 0.20202 0.00000 54 2S 0.51392 -0.51381 0.00000 -0.72663 0.00000 55 2PX 0.00317 -0.00313 0.00000 -0.00450 0.00000 56 2PY 0.00000 0.00000 -0.00006 0.00000 0.00096 57 2PZ 0.00224 -0.00228 0.00000 -0.00313 0.00000 58 3S 0.02204 -0.02036 0.00000 -0.02880 0.00000 59 3PX 0.00093 -0.00105 0.00000 -0.00108 0.00000 60 3PY 0.00000 0.00000 0.00040 0.00000 0.00020 61 3PZ 0.00066 -0.00034 0.00000 -0.00105 0.00000 62 4S -0.01583 0.01092 0.00000 0.01544 0.00000 63 4PX -0.00335 0.00252 0.00000 0.00188 0.00000 64 4PY 0.00000 0.00000 -0.00167 0.00000 -0.00024 65 4PZ -0.00236 0.00011 0.00000 0.00252 0.00000 11 12 13 14 15 (E)--O (B2)--O (A1)--O (B2)--O (E)--O EIGENVALUES -- -7.05647 -7.05647 -7.05644 -7.05040 -7.05039 1 1 Al 1S 0.00000 0.00000 0.00004 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00065 0.00000 0.00000 3 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 5 2PZ 0.00000 -0.00018 0.00000 0.00004 0.00000 6 3S 0.00000 0.00000 -0.00160 0.00000 0.00000 7 3PX -0.00100 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 9 3PZ 0.00000 -0.00100 0.00000 -0.00007 0.00000 10 4S 0.00000 0.00000 -0.00609 0.00000 0.00000 11 4PX -0.00110 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00627 13 4PZ 0.00000 -0.00110 0.00000 0.00628 0.00000 14 2 Cl 1S 0.00000 -0.00122 -0.00122 0.00002 0.00003 15 2S 0.00000 0.00434 0.00430 0.00003 0.00004 16 2PX 0.00096 0.00000 0.00000 0.00000 0.00000 17 2PY 0.00000 0.40396 0.40446 -0.28670 0.21265 18 2PZ 0.00000 0.28659 0.28598 0.40403 -0.30280 19 3S 0.00000 -0.00116 -0.00120 0.00063 0.00090 20 3PX 0.00020 0.00000 0.00000 0.00000 0.00000 21 3PY 0.00000 0.01219 0.01205 -0.00843 0.00645 22 3PZ 0.00000 0.00882 0.00852 0.01208 -0.00890 23 4S 0.00000 0.00177 0.00276 -0.00234 -0.00331 24 4PX -0.00024 0.00000 0.00000 0.00000 0.00000 25 4PY 0.00000 -0.00410 -0.00417 0.00323 -0.00210 26 4PZ 0.00000 -0.00314 -0.00295 -0.00429 0.00338 27 3 Cl 1S -0.00173 0.00122 -0.00122 -0.00002 0.00000 28 2S 0.00613 -0.00434 0.00430 -0.00003 0.00000 29 2PX 0.57225 -0.40396 0.40446 0.28670 0.00000 30 2PY 0.00000 0.00000 0.00000 0.00000 0.59495 31 2PZ -0.40394 0.28659 -0.28598 0.40403 0.00000 32 3S -0.00164 0.00116 -0.00120 -0.00063 0.00000 33 3PX 0.01745 -0.01219 0.01205 0.00843 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.01769 35 3PZ -0.01219 0.00882 -0.00852 0.01208 0.00000 36 4S 0.00250 -0.00177 0.00276 0.00234 0.00000 37 4PX -0.00604 0.00410 -0.00417 -0.00323 0.00000 38 4PY 0.00000 0.00000 0.00000 0.00000 -0.00647 39 4PZ 0.00410 -0.00314 0.00295 -0.00429 0.00000 40 4 Cl 1S 0.00000 -0.00122 -0.00122 0.00002 -0.00003 41 2S 0.00000 0.00434 0.00430 0.00003 -0.00004 42 2PX 0.00096 0.00000 0.00000 0.00000 0.00000 43 2PY 0.00000 -0.40396 -0.40446 0.28670 0.21265 44 2PZ 0.00000 0.28659 0.28598 0.40403 0.30280 45 3S 0.00000 -0.00116 -0.00120 0.00063 -0.00090 46 3PX 0.00020 0.00000 0.00000 0.00000 0.00000 47 3PY 0.00000 -0.01219 -0.01205 0.00843 0.00645 48 3PZ 0.00000 0.00882 0.00852 0.01208 0.00890 49 4S 0.00000 0.00177 0.00276 -0.00234 0.00331 50 4PX -0.00024 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0.00000 -0.01462 64 4PY -0.00032 -0.00299 0.00000 0.00000 0.00000 65 4PZ -0.00329 -0.00090 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PY 2.11840 57 2PZ 0.00000 2.11028 58 3S 0.00000 0.00000 1.12255 59 3PX 0.00000 0.00000 0.00000 0.88485 60 3PY -0.10897 0.00000 0.00000 0.00000 0.99762 61 3PZ 0.00000 -0.10194 0.00000 0.00000 0.00000 62 4S 0.00000 0.00000 0.44060 0.00000 0.00000 63 4PX 0.00000 0.00000 0.00000 0.29104 0.00000 64 4PY -0.01723 0.00000 0.00000 0.00000 0.35346 65 4PZ 0.00000 -0.01593 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PZ 0.94112 62 4S 0.00000 0.28884 63 4PX 0.00000 0.00000 0.25407 64 4PY 0.00000 0.00000 0.00000 0.32450 65 4PZ 0.32227 0.00000 0.00000 0.00000 0.28936 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99514 3 2PX 1.98811 4 2PY 1.98811 5 2PZ 1.98811 6 3S 0.86953 7 3PX 0.40694 8 3PY 0.40694 9 3PZ 0.40687 10 4S -0.03291 11 4PX 0.06781 12 4PY 0.06781 13 4PZ 0.06786 14 2 Cl 1S 1.99966 15 2S 1.99703 16 2PX 1.99172 17 2PY 1.99053 18 2PZ 1.99113 19 3S 1.39072 20 3PX 1.25951 21 3PY 1.15032 22 3PZ 1.20482 23 4S 0.58847 24 4PX 0.68196 25 4PY 0.57203 26 4PZ 0.62710 27 3 Cl 1S 1.99966 28 2S 1.99703 29 2PX 1.99053 30 2PY 1.99172 31 2PZ 1.99113 32 3S 1.39072 33 3PX 1.15032 34 3PY 1.25951 35 3PZ 1.20482 36 4S 0.58847 37 4PX 0.57203 38 4PY 0.68196 39 4PZ 0.62710 40 4 Cl 1S 1.99966 41 2S 1.99703 42 2PX 1.99172 43 2PY 1.99053 44 2PZ 1.99113 45 3S 1.39072 46 3PX 1.25951 47 3PY 1.15032 48 3PZ 1.20482 49 4S 0.58847 50 4PX 0.68196 51 4PY 0.57203 52 4PZ 0.62710 53 5 Cl 1S 1.99966 54 2S 1.99703 55 2PX 1.99053 56 2PY 1.99172 57 2PZ 1.99113 58 3S 1.39072 59 3PX 1.15032 60 3PY 1.25951 61 3PZ 1.20482 62 4S 0.58847 63 4PX 0.57203 64 4PY 0.68196 65 4PZ 0.62710 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.236478 0.245891 0.245891 0.245891 0.245891 2 Cl 0.245891 17.289672 -0.030194 -0.030186 -0.030194 3 Cl 0.245891 -0.030194 17.289672 -0.030194 -0.030186 4 Cl 0.245891 -0.030186 -0.030194 17.289672 -0.030194 5 Cl 0.245891 -0.030194 -0.030186 -0.030194 17.289672 Mulliken atomic charges: 1 1 Al 0.779957 2 Cl -0.444989 3 Cl -0.444989 4 Cl -0.444989 5 Cl -0.444989 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.779957 2 Cl -0.444989 3 Cl -0.444989 4 Cl -0.444989 5 Cl -0.444989 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 1410.2571 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.0854 YY= -80.0854 ZZ= -80.0839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0005 YY= -0.0005 ZZ= 0.0010 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 17.1855 XZZ= 0.0000 YZZ= 0.0000 YYZ= -17.1855 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.6713 YYYY= -680.6713 ZZZZ= -663.9380 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -215.7868 XXZZ= -232.4268 YYZZ= -232.4268 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.572186011519D+02 E-N=-5.884642125051D+03 KE= 2.079417262579D+03 Symmetry A1 KE= 1.028139481093D+03 Symmetry A2 KE= 9.120133377874D+01 Symmetry B1 KE= 4.800382238536D+02 Symmetry B2 KE= 4.800382238536D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.36298 137.05918 2 (B2)--O -101.36296 137.06283 3 (E)--O -101.36296 137.06283 4 (E)--O -101.36296 137.06283 5 (A1)--O -56.01209 79.22424 6 (A1)--O -9.29609 21.70225 7 (B2)--O -9.29603 21.71134 8 (E)--O -9.29603 21.71134 9 (E)--O -9.29603 21.71134 10 (E)--O -7.05647 20.53800 11 (E)--O -7.05647 20.53800 12 (B2)--O -7.05647 20.53800 13 (A1)--O -7.05644 20.54180 14 (B2)--O -7.05040 20.54533 15 (E)--O -7.05039 20.54533 16 (E)--O -7.05039 20.54533 17 (E)--O -7.05038 20.54754 18 (E)--O -7.05038 20.54754 19 (A2)--O -7.05038 20.54755 20 (A1)--O -7.05035 20.55249 21 (B1)--O -7.05035 20.55249 22 (A1)--O -4.10019 10.84011 23 (E)--O -2.65295 9.81565 24 (E)--O -2.65295 9.81565 25 (B2)--O -2.65293 9.81564 26 (A1)--O -0.67230 2.87416 27 (E)--O -0.65222 3.10606 28 (E)--O -0.65222 3.10606 29 (B2)--O -0.65222 3.10610 30 (A1)--O -0.30546 2.02651 31 (E)--O -0.22951 2.09011 32 (E)--O -0.22951 2.09011 33 (B2)--O -0.22950 2.09021 34 (B1)--O -0.18059 2.13904 35 (A1)--O -0.18058 2.13893 36 (E)--O -0.17637 2.24077 37 (E)--O -0.17637 2.24077 38 (B2)--O -0.17636 2.24063 39 (A2)--O -0.16082 2.36159 40 (E)--O -0.16082 2.36149 41 (E)--O -0.16082 2.36149 42 (A1)--V 0.10745 2.50372 43 (E)--V 0.18958 1.39210 44 (E)--V 0.18958 1.39210 45 (B2)--V 0.18959 1.39180 46 (A1)--V 0.24815 0.95416 47 (B2)--V 0.31962 1.52814 48 (E)--V 0.31963 1.52795 49 (E)--V 0.31963 1.52795 50 (A1)--V 0.55366 2.82737 51 (B1)--V 0.55372 2.82724 52 (E)--V 0.55965 2.72237 53 (E)--V 0.55965 2.72237 54 (B2)--V 0.55967 2.72235 55 (A1)--V 0.57543 2.58472 56 (E)--V 0.67254 2.87272 57 (E)--V 0.67254 2.87272 58 (A2)--V 0.67261 2.87263 59 (B2)--V 0.73721 2.97627 60 (E)--V 0.73724 2.97638 61 (E)--V 0.73724 2.97638 62 (B2)--V 0.79928 2.95539 63 (E)--V 0.79932 2.95511 64 (E)--V 0.79932 2.95511 65 (A1)--V 0.94111 3.14374 Total kinetic energy from orbitals= 2.079417262579D+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 Analyzing the SCF density Job title: alcl4 NBO Storage needed: 13019 in NPA, 17133 in NBO ( 6291348 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -54.23670 2 Al 1 S Cor( 2S) 1.99997 -5.84754 3 Al 1 S Val( 3S) 0.65664 -0.07511 4 Al 1 S Ryd( 4S) 0.00063 0.25420 5 Al 1 px Cor( 2p) 2.00000 -2.65064 6 Al 1 px Val( 3p) 0.32327 0.11364 7 Al 1 px Ryd( 4p) 0.00707 0.30733 8 Al 1 py Cor( 2p) 2.00000 -2.65064 9 Al 1 py Val( 3p) 0.32327 0.11364 10 Al 1 py Ryd( 4p) 0.00707 0.30733 11 Al 1 pz Cor( 2p) 2.00000 -2.65062 12 Al 1 pz Val( 3p) 0.32322 0.11368 13 Al 1 pz Ryd( 4p) 0.00707 0.30730 14 Cl 2 S Cor( 1S) 2.00000 -100.80806 15 Cl 2 S Cor( 2S) 1.99991 -9.51962 16 Cl 2 S Val( 3S) 1.92100 -0.92342 17 Cl 2 S Ryd( 4S) 0.00107 0.74155 18 Cl 2 px Cor( 2p) 2.00000 -7.04675 19 Cl 2 px Val( 3p) 1.95849 -0.17105 20 Cl 2 px Ryd( 4p) 0.00016 0.65859 21 Cl 2 py Cor( 2p) 1.99998 -7.05065 22 Cl 2 py Val( 3p) 1.81808 -0.18844 23 Cl 2 py Ryd( 4p) 0.00062 0.65066 24 Cl 2 pz Cor( 2p) 1.99999 -7.04870 25 Cl 2 pz Val( 3p) 1.88828 -0.17973 26 Cl 2 pz Ryd( 4p) 0.00039 0.65457 27 Cl 3 S Cor( 1S) 2.00000 -100.80806 28 Cl 3 S Cor( 2S) 1.99991 -9.51962 29 Cl 3 S Val( 3S) 1.92100 -0.92342 30 Cl 3 S Ryd( 4S) 0.00107 0.74155 31 Cl 3 px Cor( 2p) 1.99998 -7.05065 32 Cl 3 px Val( 3p) 1.81808 -0.18844 33 Cl 3 px Ryd( 4p) 0.00062 0.65066 34 Cl 3 py Cor( 2p) 2.00000 -7.04675 35 Cl 3 py Val( 3p) 1.95849 -0.17105 36 Cl 3 py Ryd( 4p) 0.00016 0.65859 37 Cl 3 pz Cor( 2p) 1.99999 -7.04870 38 Cl 3 pz Val( 3p) 1.88828 -0.17973 39 Cl 3 pz Ryd( 4p) 0.00039 0.65457 40 Cl 4 S Cor( 1S) 2.00000 -100.80806 41 Cl 4 S Cor( 2S) 1.99991 -9.51962 42 Cl 4 S Val( 3S) 1.92100 -0.92342 43 Cl 4 S Ryd( 4S) 0.00107 0.74155 44 Cl 4 px Cor( 2p) 2.00000 -7.04675 45 Cl 4 px Val( 3p) 1.95849 -0.17105 46 Cl 4 px Ryd( 4p) 0.00016 0.65859 47 Cl 4 py Cor( 2p) 1.99998 -7.05065 48 Cl 4 py Val( 3p) 1.81808 -0.18844 49 Cl 4 py Ryd( 4p) 0.00062 0.65066 50 Cl 4 pz Cor( 2p) 1.99999 -7.04870 51 Cl 4 pz Val( 3p) 1.88828 -0.17973 52 Cl 4 pz Ryd( 4p) 0.00039 0.65457 53 Cl 5 S Cor( 1S) 2.00000 -100.80806 54 Cl 5 S Cor( 2S) 1.99991 -9.51962 55 Cl 5 S Val( 3S) 1.92100 -0.92342 56 Cl 5 S Ryd( 4S) 0.00107 0.74155 57 Cl 5 px Cor( 2p) 1.99998 -7.05065 58 Cl 5 px Val( 3p) 1.81808 -0.18844 59 Cl 5 px Ryd( 4p) 0.00062 0.65066 60 Cl 5 py Cor( 2p) 2.00000 -7.04675 61 Cl 5 py Val( 3p) 1.95849 -0.17105 62 Cl 5 py Ryd( 4p) 0.00016 0.65859 63 Cl 5 pz Cor( 2p) 1.99999 -7.04870 64 Cl 5 pz Val( 3p) 1.88828 -0.17973 65 Cl 5 pz Ryd( 4p) 0.00039 0.65457 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.35180 9.99997 1.62639 0.02183 11.64820 Cl 2 -0.58795 9.99987 7.58584 0.00223 17.58795 Cl 3 -0.58795 9.99987 7.58584 0.00223 17.58795 Cl 4 -0.58795 9.99987 7.58584 0.00223 17.58795 Cl 5 -0.58795 9.99987 7.58584 0.00223 17.58795 ======================================================================= * Total * -1.00000 49.99947 31.96976 0.03077 82.00000 Natural Population -------------------------------------------------------- Core 49.99947 ( 99.9989% of 50) Valence 31.96976 ( 99.9055% of 32) Natural Minimal Basis 81.96923 ( 99.9625% of 82) Natural Rydberg Basis 0.03077 ( 0.0375% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.97)4p( 0.02) Cl 2 [core]3S( 1.92)3p( 5.66) Cl 3 [core]3S( 1.92)3p( 5.66) Cl 4 [core]3S( 1.92)3p( 5.66) Cl 5 [core]3S( 1.92)3p( 5.66) 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 81.52005 0.47995 25 4 0 12 0 4 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 49.99947 ( 99.999% of 50) Valence Lewis 31.52058 ( 98.502% of 32) ================== ============================ Total Lewis 81.52005 ( 99.415% of 82) ----------------------------------------------------- Valence non-Lewis 0.44741 ( 0.546% of 82) Rydberg non-Lewis 0.03254 ( 0.040% of 82) ================== ============================ Total non-Lewis 0.47995 ( 0.585% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97457) BD ( 1)Al 1 -Cl 2 ( 15.75%) 0.3969*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 -0.5000 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0522 0.0000 -0.4986 -0.0369 ( 84.25%) 0.9179*Cl 2 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 -0.4684 -0.0132 0.0000 0.0000 0.0000 0.0000 0.7212 -0.0127 0.0000 0.5100 -0.0089 2. (1.97457) BD ( 1)Al 1 -Cl 3 ( 15.75%) 0.3969*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 -0.5000 -0.0019 0.0000 -0.7052 -0.0522 0.0000 0.0000 0.0000 0.0000 0.4986 0.0369 ( 84.25%) 0.9179*Cl 3 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 -0.4684 -0.0132 0.0000 0.7212 -0.0127 0.0000 0.0000 0.0000 0.0000 -0.5100 0.0089 3. (1.97457) BD ( 1)Al 1 -Cl 4 ( 15.75%) 0.3969*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0522 0.0000 0.4986 0.0369 ( 84.25%) 0.9179*Cl 4 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 0.4684 0.0132 0.0000 0.0000 0.0000 0.0000 0.7212 -0.0127 0.0000 -0.5100 0.0089 4. (1.97457) BD ( 1)Al 1 -Cl 5 ( 15.75%) 0.3969*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0019 0.0000 -0.7052 -0.0522 0.0000 0.0000 0.0000 0.0000 -0.4986 -0.0369 ( 84.25%) 0.9179*Cl 5 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 0.4684 0.0132 0.0000 0.7212 -0.0127 0.0000 0.0000 0.0000 0.0000 0.5100 -0.0089 5. (2.00000) CR ( 1)Al 1 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 6. (1.99997) CR ( 2)Al 1 s(100.00%) 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 7. (2.00000) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 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 8. (2.00000) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 5)Al 1 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 1.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Cl 2 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 11. (1.99991) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 12. (1.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 13. (1.99998) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 5)Cl 2 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 0.0000 1.0000 0.0000 0.0000 15. (2.00000) CR ( 1)Cl 3 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 16. (1.99991) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 17. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR ( 5)Cl 3 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 0.0000 1.0000 0.0000 0.0000 20. (2.00000) CR ( 1)Cl 4 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 21. (1.99991) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 22. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 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 23. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99999) CR ( 5)Cl 4 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 0.0000 1.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99991) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 27. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 30. (1.98851) LP ( 1)Cl 2 s( 78.06%)p 0.28( 21.94%) 0.0000 -0.0002 0.8835 -0.0066 0.0000 0.0000 0.0000 0.0001 0.3825 -0.0001 0.0001 0.2704 -0.0001 31. (1.95854) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.95853) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5773 -0.0030 0.0000 0.8165 0.0042 33. (1.98851) LP ( 1)Cl 3 s( 78.06%)p 0.28( 21.94%) 0.0000 -0.0002 0.8835 -0.0066 0.0001 0.3825 -0.0001 0.0000 0.0000 0.0000 -0.0001 -0.2704 0.0001 34. (1.95854) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0051 0.0000 0.0000 0.0000 35. (1.95853) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.5773 0.0030 0.0000 0.0000 0.0000 0.0000 0.8165 0.0042 36. (1.98851) LP ( 1)Cl 4 s( 78.06%)p 0.28( 21.94%) 0.0000 -0.0002 0.8835 -0.0066 0.0000 0.0000 0.0000 -0.0001 -0.3825 0.0001 0.0001 0.2704 -0.0001 37. (1.95854) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.95853) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.5773 0.0030 0.0000 0.8165 0.0042 39. (1.98851) LP ( 1)Cl 5 s( 78.06%)p 0.28( 21.94%) 0.0000 -0.0002 0.8835 -0.0066 -0.0001 -0.3825 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.2704 0.0001 40. (1.95854) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0051 0.0000 0.0000 0.0000 41. (1.95853) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.5773 -0.0030 0.0000 0.0000 0.0000 0.0000 0.8165 0.0042 42. (0.00879) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0738 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.00879) RY*( 2)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0738 0.9973 0.0000 0.0000 0.0000 44. (0.00879) RY*( 3)Al 1 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 -0.0738 0.9973 45. (0.00064) RY*( 4)Al 1 s(100.00%) 0.0000 0.0000 -0.0038 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (0.00113) RY*( 1)Cl 2 s( 52.76%)p 0.90( 47.24%) 0.0000 0.0000 0.0046 0.7263 0.0000 0.0000 0.0000 0.0000 0.0010 -0.5613 0.0000 0.0007 -0.3967 47. (0.00010) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00010) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0030 0.5773 0.0000 0.0042 -0.8165 49. (0.00004) RY*( 4)Cl 2 s( 47.23%)p 1.12( 52.77%) 50. (0.00113) RY*( 1)Cl 3 s( 52.76%)p 0.90( 47.24%) 0.0000 0.0000 0.0046 0.7263 0.0000 0.0010 -0.5613 0.0000 0.0000 0.0000 0.0000 -0.0007 0.3967 51. (0.00010) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 1.0000 0.0000 0.0000 0.0000 52. (0.00010) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0030 0.5773 0.0000 0.0000 0.0000 0.0000 -0.0042 0.8165 53. (0.00004) RY*( 4)Cl 3 s( 47.23%)p 1.12( 52.77%) 54. (0.00113) RY*( 1)Cl 4 s( 52.76%)p 0.90( 47.24%) 0.0000 0.0000 0.0046 0.7263 0.0000 0.0000 0.0000 0.0000 -0.0010 0.5613 0.0000 0.0007 -0.3967 55. (0.00010) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00010) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0030 -0.5773 0.0000 0.0042 -0.8165 57. (0.00004) RY*( 4)Cl 4 s( 47.23%)p 1.12( 52.77%) 58. (0.00113) RY*( 1)Cl 5 s( 52.76%)p 0.90( 47.24%) 0.0000 0.0000 0.0046 0.7263 0.0000 -0.0010 0.5613 0.0000 0.0000 0.0000 0.0000 -0.0007 0.3967 59. (0.00010) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 1.0000 0.0000 0.0000 0.0000 60. (0.00010) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0030 -0.5773 0.0000 0.0000 0.0000 0.0000 -0.0042 0.8165 61. (0.00004) RY*( 4)Cl 5 s( 47.23%)p 1.12( 52.77%) 62. (0.11185) BD*( 1)Al 1 -Cl 2 ( 84.25%) 0.9179*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 -0.5000 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0522 0.0000 -0.4986 -0.0369 ( 15.75%) -0.3969*Cl 2 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 -0.4684 -0.0132 0.0000 0.0000 0.0000 0.0000 0.7212 -0.0127 0.0000 0.5100 -0.0089 63. (0.11185) BD*( 1)Al 1 -Cl 3 ( 84.25%) 0.9179*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 -0.5000 -0.0019 0.0000 -0.7052 -0.0522 0.0000 0.0000 0.0000 0.0000 0.4986 0.0369 ( 15.75%) -0.3969*Cl 3 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 -0.4684 -0.0132 0.0000 0.7212 -0.0127 0.0000 0.0000 0.0000 0.0000 -0.5100 0.0089 64. (0.11185) BD*( 1)Al 1 -Cl 4 ( 84.25%) 0.9179*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0522 0.0000 0.4986 0.0369 ( 15.75%) -0.3969*Cl 4 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 0.4684 0.0132 0.0000 0.0000 0.0000 0.0000 0.7212 -0.0127 0.0000 -0.5100 0.0089 65. (0.11185) BD*( 1)Al 1 -Cl 5 ( 84.25%) 0.9179*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0019 0.0000 -0.7052 -0.0522 0.0000 0.0000 0.0000 0.0000 -0.4986 -0.0369 ( 15.75%) -0.3969*Cl 5 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 0.4684 0.0132 0.0000 0.7212 -0.0127 0.0000 0.0000 0.0000 0.0000 0.5100 -0.0089 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 ======================================================================================== 31. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 32. LP ( 3)Cl 2 -- -- 35.3 270.0 -- -- -- -- 34. LP ( 2)Cl 3 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 3)Cl 3 -- -- 35.3 0.0 -- -- -- -- 37. LP ( 2)Cl 4 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 3)Cl 4 -- -- 35.3 90.0 -- -- -- -- 40. LP ( 2)Cl 5 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 3)Cl 5 -- -- 35.3 180.0 -- -- -- -- 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)Al 1 -Cl 2 / 43. RY*( 2)Al 1 0.57 0.78 0.019 1. BD ( 1)Al 1 -Cl 2 / 63. BD*( 1)Al 1 -Cl 3 1.66 0.66 0.030 1. BD ( 1)Al 1 -Cl 2 / 64. BD*( 1)Al 1 -Cl 4 1.66 0.66 0.030 1. BD ( 1)Al 1 -Cl 2 / 65. BD*( 1)Al 1 -Cl 5 1.66 0.66 0.030 2. BD ( 1)Al 1 -Cl 3 / 42. RY*( 1)Al 1 0.57 0.78 0.019 2. BD ( 1)Al 1 -Cl 3 / 62. BD*( 1)Al 1 -Cl 2 1.66 0.66 0.030 2. BD ( 1)Al 1 -Cl 3 / 64. BD*( 1)Al 1 -Cl 4 1.66 0.66 0.030 2. BD ( 1)Al 1 -Cl 3 / 65. BD*( 1)Al 1 -Cl 5 1.66 0.66 0.030 3. BD ( 1)Al 1 -Cl 4 / 43. RY*( 2)Al 1 0.57 0.78 0.019 3. BD ( 1)Al 1 -Cl 4 / 62. BD*( 1)Al 1 -Cl 2 1.66 0.66 0.030 3. BD ( 1)Al 1 -Cl 4 / 63. BD*( 1)Al 1 -Cl 3 1.66 0.66 0.030 3. BD ( 1)Al 1 -Cl 4 / 65. BD*( 1)Al 1 -Cl 5 1.66 0.66 0.030 4. BD ( 1)Al 1 -Cl 5 / 42. RY*( 1)Al 1 0.57 0.78 0.019 4. BD ( 1)Al 1 -Cl 5 / 62. BD*( 1)Al 1 -Cl 2 1.66 0.66 0.030 4. BD ( 1)Al 1 -Cl 5 / 63. BD*( 1)Al 1 -Cl 3 1.66 0.66 0.030 4. BD ( 1)Al 1 -Cl 5 / 64. BD*( 1)Al 1 -Cl 4 1.66 0.66 0.030 11. CR ( 2)Cl 2 / 43. RY*( 2)Al 1 1.08 9.82 0.092 11. CR ( 2)Cl 2 / 44. RY*( 3)Al 1 0.54 9.82 0.065 16. CR ( 2)Cl 3 / 42. RY*( 1)Al 1 1.08 9.82 0.092 16. CR ( 2)Cl 3 / 44. RY*( 3)Al 1 0.54 9.82 0.065 21. CR ( 2)Cl 4 / 43. RY*( 2)Al 1 1.08 9.82 0.092 21. CR ( 2)Cl 4 / 44. RY*( 3)Al 1 0.54 9.82 0.065 26. CR ( 2)Cl 5 / 42. RY*( 1)Al 1 1.08 9.82 0.092 26. CR ( 2)Cl 5 / 44. RY*( 3)Al 1 0.54 9.82 0.065 30. LP ( 1)Cl 2 / 43. RY*( 2)Al 1 2.05 1.05 0.042 30. LP ( 1)Cl 2 / 44. RY*( 3)Al 1 1.03 1.05 0.029 31. LP ( 2)Cl 2 / 63. BD*( 1)Al 1 -Cl 3 5.00 0.35 0.038 31. LP ( 2)Cl 2 / 65. BD*( 1)Al 1 -Cl 5 5.00 0.35 0.038 32. LP ( 3)Cl 2 / 63. BD*( 1)Al 1 -Cl 3 1.67 0.35 0.022 32. LP ( 3)Cl 2 / 64. BD*( 1)Al 1 -Cl 4 6.67 0.35 0.044 32. LP ( 3)Cl 2 / 65. BD*( 1)Al 1 -Cl 5 1.67 0.35 0.022 33. LP ( 1)Cl 3 / 42. RY*( 1)Al 1 2.05 1.05 0.042 33. LP ( 1)Cl 3 / 44. RY*( 3)Al 1 1.03 1.05 0.029 34. LP ( 2)Cl 3 / 62. BD*( 1)Al 1 -Cl 2 5.00 0.35 0.038 34. LP ( 2)Cl 3 / 64. BD*( 1)Al 1 -Cl 4 5.00 0.35 0.038 35. LP ( 3)Cl 3 / 62. BD*( 1)Al 1 -Cl 2 1.67 0.35 0.022 35. LP ( 3)Cl 3 / 64. BD*( 1)Al 1 -Cl 4 1.67 0.35 0.022 35. LP ( 3)Cl 3 / 65. BD*( 1)Al 1 -Cl 5 6.67 0.35 0.044 36. LP ( 1)Cl 4 / 43. RY*( 2)Al 1 2.05 1.05 0.042 36. LP ( 1)Cl 4 / 44. RY*( 3)Al 1 1.03 1.05 0.029 37. LP ( 2)Cl 4 / 63. BD*( 1)Al 1 -Cl 3 5.00 0.35 0.038 37. LP ( 2)Cl 4 / 65. BD*( 1)Al 1 -Cl 5 5.00 0.35 0.038 38. LP ( 3)Cl 4 / 62. BD*( 1)Al 1 -Cl 2 6.67 0.35 0.044 38. LP ( 3)Cl 4 / 63. BD*( 1)Al 1 -Cl 3 1.67 0.35 0.022 38. LP ( 3)Cl 4 / 65. BD*( 1)Al 1 -Cl 5 1.67 0.35 0.022 39. LP ( 1)Cl 5 / 42. RY*( 1)Al 1 2.05 1.05 0.042 39. LP ( 1)Cl 5 / 44. RY*( 3)Al 1 1.03 1.05 0.029 40. LP ( 2)Cl 5 / 62. BD*( 1)Al 1 -Cl 2 5.00 0.35 0.038 40. LP ( 2)Cl 5 / 64. BD*( 1)Al 1 -Cl 4 5.00 0.35 0.038 41. LP ( 3)Cl 5 / 62. BD*( 1)Al 1 -Cl 2 1.67 0.35 0.022 41. LP ( 3)Cl 5 / 63. BD*( 1)Al 1 -Cl 3 6.67 0.35 0.044 41. LP ( 3)Cl 5 / 64. BD*( 1)Al 1 -Cl 4 1.67 0.35 0.022 62. BD*( 1)Al 1 -Cl 2 / 43. RY*( 2)Al 1 0.72 0.12 0.034 62. BD*( 1)Al 1 -Cl 2 / 46. RY*( 1)Cl 2 0.79 0.60 0.082 63. BD*( 1)Al 1 -Cl 3 / 42. RY*( 1)Al 1 0.72 0.12 0.034 63. BD*( 1)Al 1 -Cl 3 / 50. RY*( 1)Cl 3 0.79 0.60 0.082 64. BD*( 1)Al 1 -Cl 4 / 43. RY*( 2)Al 1 0.72 0.12 0.034 64. BD*( 1)Al 1 -Cl 4 / 54. RY*( 1)Cl 4 0.79 0.60 0.082 65. BD*( 1)Al 1 -Cl 5 / 42. RY*( 1)Al 1 0.72 0.12 0.034 65. BD*( 1)Al 1 -Cl 5 / 58. RY*( 1)Cl 5 0.79 0.60 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl4) 1. BD ( 1)Al 1 -Cl 2 1.97457 -0.47631 63(g),65(g),64(g),43(g) 2. BD ( 1)Al 1 -Cl 3 1.97457 -0.47631 62(g),64(g),65(g),42(g) 3. BD ( 1)Al 1 -Cl 4 1.97457 -0.47631 63(g),65(g),62(g),43(g) 4. BD ( 1)Al 1 -Cl 5 1.97457 -0.47631 62(g),64(g),63(g),42(g) 5. CR ( 1)Al 1 2.00000 -54.23670 6. CR ( 2)Al 1 1.99997 -5.84753 7. CR ( 3)Al 1 2.00000 -2.65064 8. CR ( 4)Al 1 2.00000 -2.65064 9. CR ( 5)Al 1 2.00000 -2.65062 10. CR ( 1)Cl 2 2.00000 -100.80808 11. CR ( 2)Cl 2 1.99991 -9.52023 43(v),44(v) 12. CR ( 3)Cl 2 1.99999 -7.04676 13. CR ( 4)Cl 2 1.99998 -7.05065 14. CR ( 5)Cl 2 1.99999 -7.04870 15. CR ( 1)Cl 3 2.00000 -100.80808 16. CR ( 2)Cl 3 1.99991 -9.52023 42(v),44(v) 17. CR ( 3)Cl 3 1.99998 -7.05065 18. CR ( 4)Cl 3 1.99999 -7.04676 19. CR ( 5)Cl 3 1.99999 -7.04870 20. CR ( 1)Cl 4 2.00000 -100.80808 21. CR ( 2)Cl 4 1.99991 -9.52023 43(v),44(v) 22. CR ( 3)Cl 4 1.99999 -7.04676 23. CR ( 4)Cl 4 1.99998 -7.05065 24. CR ( 5)Cl 4 1.99999 -7.04870 25. CR ( 1)Cl 5 2.00000 -100.80808 26. CR ( 2)Cl 5 1.99991 -9.52023 42(v),44(v) 27. CR ( 3)Cl 5 1.99998 -7.05065 28. CR ( 4)Cl 5 1.99999 -7.04676 29. CR ( 5)Cl 5 1.99999 -7.04870 30. LP ( 1)Cl 2 1.98851 -0.75423 43(v),44(v) 31. LP ( 2)Cl 2 1.95854 -0.17107 63(v),65(v) 32. LP ( 3)Cl 2 1.95853 -0.17106 64(v),63(v),65(v) 33. LP ( 1)Cl 3 1.98851 -0.75423 42(v),44(v) 34. LP ( 2)Cl 3 1.95854 -0.17107 62(v),64(v) 35. LP ( 3)Cl 3 1.95853 -0.17106 65(v),62(v),64(v) 36. LP ( 1)Cl 4 1.98851 -0.75423 43(v),44(v) 37. LP ( 2)Cl 4 1.95854 -0.17107 63(v),65(v) 38. LP ( 3)Cl 4 1.95853 -0.17106 62(v),63(v),65(v) 39. LP ( 1)Cl 5 1.98851 -0.75423 42(v),44(v) 40. LP ( 2)Cl 5 1.95854 -0.17107 62(v),64(v) 41. LP ( 3)Cl 5 1.95853 -0.17106 63(v),62(v),64(v) 42. RY*( 1)Al 1 0.00879 0.30035 43. RY*( 2)Al 1 0.00879 0.30035 44. RY*( 3)Al 1 0.00879 0.30031 45. RY*( 4)Al 1 0.00064 0.25442 46. RY*( 1)Cl 2 0.00113 0.78051 47. RY*( 2)Cl 2 0.00010 0.65862 48. RY*( 3)Cl 2 0.00010 0.65855 49. RY*( 4)Cl 2 0.00004 0.60783 50. RY*( 1)Cl 3 0.00113 0.78051 51. RY*( 2)Cl 3 0.00010 0.65862 52. RY*( 3)Cl 3 0.00010 0.65855 53. RY*( 4)Cl 3 0.00004 0.60783 54. RY*( 1)Cl 4 0.00113 0.78051 55. RY*( 2)Cl 4 0.00010 0.65862 56. RY*( 3)Cl 4 0.00010 0.65855 57. RY*( 4)Cl 4 0.00004 0.60783 58. RY*( 1)Cl 5 0.00113 0.78051 59. RY*( 2)Cl 5 0.00010 0.65862 60. RY*( 3)Cl 5 0.00010 0.65855 61. RY*( 4)Cl 5 0.00004 0.60783 62. BD*( 1)Al 1 -Cl 2 0.11185 0.18216 63(g),65(g),64(g),46(g) 43(g) 63. BD*( 1)Al 1 -Cl 3 0.11185 0.18216 62(g),64(g),65(g),50(g) 42(g) 64. BD*( 1)Al 1 -Cl 4 0.11185 0.18216 65(g),63(g),62(g),54(g) 43(g) 65. BD*( 1)Al 1 -Cl 5 0.11185 0.18216 64(g),62(g),63(g),58(g) 42(g) ------------------------------- Total Lewis 81.52005 ( 99.4147%) Valence non-Lewis 0.44741 ( 0.5456%) Rydberg non-Lewis 0.03254 ( 0.0397%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 -1.00000 1|1|UNPC-UNK|SP|RB3LYP|6-31G|Al1Cl4(1-)|PCUSER|14-Mar-2011|0||# b3lyp/ 6-31g pop=(nbo,full) geom=connectivity||alcl4 NBO||-1,1|Al,0,0.,0.,0.| Cl,0,0.,1.838879,1.300182|Cl,0,1.838879,0.,-1.300182|Cl,0,0.,-1.838879 ,1.300182|Cl,0,-1.838879,0.,-1.300182||Version=IA32W-G03RevE.01|State= 1-A1|HF=-2083.5295836|RMSD=1.615e-006|Thermal=0.|Dipole=0.,0.,0.|PG=D0 2D [O(Al1),2SGD(Cl2)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 15:30:54 2011.