Entering Link 1 = C:\G09W\l1.exe PID= 1280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 31-Oct-2011 ****************************************** %chk=H:\3rdyearlab\mini project\new and last attempt\XEF4_GEOM_OPT.chk ----------------------------------------------------- # freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------- XeF4 freq --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Xe 0. 0. 0. F 0. 2.09116 0. F 0. -2.09116 0. F 2.09116 0. 0. F -2.09116 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.091161 0.000000 3 9 0 0.000000 -2.091161 0.000000 4 9 0 2.091161 0.000000 0.000000 5 9 0 -2.091161 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.091161 0.000000 3 F 2.091161 4.182322 0.000000 4 F 2.091161 2.957348 2.957348 0.000000 5 F 2.091161 2.957348 2.957348 4.182322 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.091161 0.000000 3 9 0 0.000000 -2.091161 0.000000 4 9 0 2.091161 0.000000 0.000000 5 9 0 -2.091161 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0415514 3.0415514 1.5207757 Standard basis: LANL2DZ (5D, 7F) There are 12 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 112 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 151.3524127440 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 291 LenP2D= 1547. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 44 RedAO= T NBF= 12 4 2 2 0 6 9 9 NBsUse= 44 1.00D-06 NBFU= 12 4 2 2 0 6 9 9 Defaulting to unpruned grid for atomic number 54. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.26D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 54. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (EU) (EU) (A1G) (B1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (EU) (EU) (A2U) (B2G) (EG) (EG) (B2U) (EU) (EU) (A1G) (B1G) (A2U) (A2G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1G) The electronic state of the initial guess is 1-A1G. 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. Keep R1 ints in memory in canonical form, NReq=1425958. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -414.524646924 A.U. after 13 cycles Convg = 0.2331D-08 -V/T = 2.0326 Range of M.O.s used for correlation: 1 44 NBasis= 44 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 44 NOA= 22 NOB= 22 NVA= 22 NVB= 22 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 291 LenP2D= 1547. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 54. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 54. Keep R1 ints in memory in canonical form, NReq=1291978. Defaulting to unpruned grid for atomic number 54. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 5.38D-15 1.11D-08 XBig12= 2.34D+02 1.19D+01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.38D-15 1.11D-08 XBig12= 8.75D+01 3.18D+00. 9 vectors produced by pass 2 Test12= 5.38D-15 1.11D-08 XBig12= 1.15D+00 5.59D-01. 9 vectors produced by pass 3 Test12= 5.38D-15 1.11D-08 XBig12= 2.13D-03 2.09D-02. 9 vectors produced by pass 4 Test12= 5.38D-15 1.11D-08 XBig12= 1.68D-04 4.99D-03. 7 vectors produced by pass 5 Test12= 5.38D-15 1.11D-08 XBig12= 2.13D-06 8.52D-04. 3 vectors produced by pass 6 Test12= 5.38D-15 1.11D-08 XBig12= 3.54D-08 8.19D-05. 3 vectors produced by pass 7 Test12= 5.38D-15 1.11D-08 XBig12= 9.51D-11 4.01D-06. 1 vectors produced by pass 8 Test12= 5.38D-15 1.11D-08 XBig12= 1.67D-13 2.00D-07. 1 vectors produced by pass 9 Test12= 5.38D-15 1.11D-08 XBig12= 8.18D-16 1.50D-08. Inverted reduced A of dimension 60 with in-core refinement. Isotropic polarizability for W= 0.000000 39.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A2U) (EU) (EU) (B2G) (EG) (EG) (B2U) (B1G) (A1G) (EU) (EU) (A2U) (A2G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -24.73481 -24.73481 -24.73480 -24.73480 -1.21896 Alpha occ. eigenvalues -- -1.18872 -1.18872 -1.17566 -0.95763 -0.59913 Alpha occ. eigenvalues -- -0.59913 -0.55367 -0.45087 -0.45038 -0.43794 Alpha occ. eigenvalues -- -0.43794 -0.43450 -0.43450 -0.43417 -0.42219 Alpha occ. eigenvalues -- -0.40065 -0.40012 Alpha virt. eigenvalues -- -0.22788 -0.22788 0.33824 0.37064 0.37064 Alpha virt. eigenvalues -- 0.62155 0.74425 0.74425 0.79161 0.81053 Alpha virt. eigenvalues -- 0.81695 0.82719 0.82719 0.85520 0.91955 Alpha virt. eigenvalues -- 0.94500 0.94500 1.25661 1.30254 1.70129 Alpha virt. eigenvalues -- 1.70129 13.38503 Molecular Orbital Coefficients: 1 2 3 4 5 (EU)--O (EU)--O (B1G)--O (A1G)--O (A1G)--O Eigenvalues -- -24.73481 -24.73481 -24.73480 -24.73480 -1.21896 1 1 Xe 1S 0.00000 0.00000 0.00000 -0.00002 0.15933 2 2S 0.00000 0.00000 0.00000 0.00045 0.22327 3 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 4 3PY -0.00011 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00000 0.00103 0.00000 0.00000 0.00000 7 4PY 0.00103 0.00000 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 F 1S 0.70646 0.00000 0.49955 0.49955 -0.11097 10 2S 0.00316 0.00000 0.00206 0.00210 0.24018 11 3S -0.00152 0.00000 -0.00068 -0.00076 0.22144 12 4PX 0.00000 0.00003 0.00000 0.00000 0.00000 13 4PY -0.00049 0.00000 -0.00032 -0.00032 -0.04610 14 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 -0.00013 0.00000 0.00000 0.00000 16 5PY 0.00052 0.00000 0.00016 0.00021 -0.01805 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 3 F 1S -0.70646 0.00000 0.49955 0.49955 -0.11097 19 2S -0.00316 0.00000 0.00206 0.00210 0.24018 20 3S 0.00152 0.00000 -0.00068 -0.00076 0.22144 21 4PX 0.00000 0.00003 0.00000 0.00000 0.00000 22 4PY -0.00049 0.00000 0.00032 0.00032 0.04610 23 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PX 0.00000 -0.00013 0.00000 0.00000 0.00000 25 5PY 0.00052 0.00000 -0.00016 -0.00021 0.01805 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4 F 1S 0.00000 0.70646 -0.49955 0.49955 -0.11097 28 2S 0.00000 0.00316 -0.00206 0.00210 0.24018 29 3S 0.00000 -0.00152 0.00068 -0.00076 0.22144 30 4PX 0.00000 -0.00049 0.00032 -0.00032 -0.04610 31 4PY 0.00003 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5PX 0.00000 0.00052 -0.00016 0.00021 -0.01805 34 5PY -0.00013 0.00000 0.00000 0.00000 0.00000 35 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5 F 1S 0.00000 -0.70646 -0.49955 0.49955 -0.11097 37 2S 0.00000 -0.00316 -0.00206 0.00210 0.24018 38 3S 0.00000 0.00152 0.00068 -0.00076 0.22144 39 4PX 0.00000 -0.00049 -0.00032 0.00032 0.04610 40 4PY 0.00003 0.00000 0.00000 0.00000 0.00000 41 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00052 0.00016 -0.00021 0.01805 43 5PY -0.00013 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (EU)--O (EU)--O (B1G)--O (A1G)--O (EU)--O Eigenvalues -- -1.18872 -1.18872 -1.17566 -0.95763 -0.59913 1 1 Xe 1S 0.00000 0.00000 0.00000 0.39038 0.00000 2 2S 0.00000 0.00000 0.00000 0.58937 0.00000 3 3PX 0.08439 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.08439 0.00000 0.00000 0.48933 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.03632 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 0.03632 0.00000 0.00000 0.20278 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 F 1S 0.00000 -0.17486 -0.12684 0.06473 0.04959 10 2S 0.00000 0.37892 0.27155 -0.13680 -0.11910 11 3S 0.00000 0.35948 0.27196 -0.17436 -0.13492 12 4PX 0.00273 0.00000 0.00000 0.00000 0.00000 13 4PY 0.00000 -0.05711 -0.03503 -0.04548 -0.31065 14 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX -0.00031 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.02681 -0.02646 0.00421 -0.14252 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 3 F 1S 0.00000 0.17486 -0.12684 0.06473 -0.04959 19 2S 0.00000 -0.37892 0.27155 -0.13680 0.11910 20 3S 0.00000 -0.35948 0.27196 -0.17436 0.13492 21 4PX 0.00273 0.00000 0.00000 0.00000 0.00000 22 4PY 0.00000 -0.05711 0.03503 0.04548 -0.31065 23 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PX -0.00031 0.00000 0.00000 0.00000 0.00000 25 5PY 0.00000 -0.02681 0.02646 -0.00421 -0.14252 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4 F 1S -0.17486 0.00000 0.12684 0.06473 0.00000 28 2S 0.37892 0.00000 -0.27155 -0.13680 0.00000 29 3S 0.35948 0.00000 -0.27196 -0.17436 0.00000 30 4PX -0.05711 0.00000 0.03503 -0.04548 0.00000 31 4PY 0.00000 0.00273 0.00000 0.00000 0.08637 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5PX -0.02681 0.00000 0.02646 0.00421 0.00000 34 5PY 0.00000 -0.00031 0.00000 0.00000 0.03892 35 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5 F 1S 0.17486 0.00000 0.12684 0.06473 0.00000 37 2S -0.37892 0.00000 -0.27155 -0.13680 0.00000 38 3S -0.35948 0.00000 -0.27196 -0.17436 0.00000 39 4PX -0.05711 0.00000 -0.03503 0.04548 0.00000 40 4PY 0.00000 0.00273 0.00000 0.00000 0.08637 41 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PX -0.02681 0.00000 -0.02646 -0.00421 0.00000 43 5PY 0.00000 -0.00031 0.00000 0.00000 0.03892 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (EU)--O (A2U)--O (B2G)--O (B1G)--O (EG)--O Eigenvalues -- -0.59913 -0.55367 -0.45087 -0.45038 -0.43794 1 1 Xe 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX 0.48933 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.54984 0.00000 0.00000 0.00000 6 4PX 0.20278 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.37543 0.00000 0.00000 0.00000 9 2 F 1S 0.00000 0.00000 0.00000 -0.01401 0.00000 10 2S 0.00000 0.00000 0.00000 0.04589 0.00000 11 3S 0.00000 0.00000 0.00000 0.00652 0.00000 12 4PX 0.08637 0.00000 0.36346 0.00000 0.00000 13 4PY 0.00000 0.00000 0.00000 0.36656 0.00000 14 4PZ 0.00000 0.15585 0.00000 0.00000 0.00000 15 5PX 0.03892 0.00000 0.20015 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.20878 0.00000 17 5PZ 0.00000 0.06706 0.00000 0.00000 0.00000 18 3 F 1S 0.00000 0.00000 0.00000 -0.01401 0.00000 19 2S 0.00000 0.00000 0.00000 0.04589 0.00000 20 3S 0.00000 0.00000 0.00000 0.00652 0.00000 21 4PX 0.08637 0.00000 -0.36346 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -0.36656 0.00000 23 4PZ 0.00000 0.15585 0.00000 0.00000 0.00000 24 5PX 0.03892 0.00000 -0.20015 0.00000 0.00000 25 5PY 0.00000 0.00000 0.00000 -0.20878 0.00000 26 5PZ 0.00000 0.06706 0.00000 0.00000 0.00000 27 4 F 1S 0.04959 0.00000 0.00000 0.01401 0.00000 28 2S -0.11910 0.00000 0.00000 -0.04589 0.00000 29 3S -0.13492 0.00000 0.00000 -0.00652 0.00000 30 4PX -0.31065 0.00000 0.00000 -0.36656 0.00000 31 4PY 0.00000 0.00000 0.36346 0.00000 0.00000 32 4PZ 0.00000 0.15585 0.00000 0.00000 0.53081 33 5PX -0.14252 0.00000 0.00000 -0.20878 0.00000 34 5PY 0.00000 0.00000 0.20015 0.00000 0.00000 35 5PZ 0.00000 0.06706 0.00000 0.00000 0.27340 36 5 F 1S -0.04959 0.00000 0.00000 0.01401 0.00000 37 2S 0.11910 0.00000 0.00000 -0.04589 0.00000 38 3S 0.13492 0.00000 0.00000 -0.00652 0.00000 39 4PX -0.31065 0.00000 0.00000 0.36656 0.00000 40 4PY 0.00000 0.00000 -0.36346 0.00000 0.00000 41 4PZ 0.00000 0.15585 0.00000 0.00000 -0.53081 42 5PX -0.14252 0.00000 0.00000 0.20878 0.00000 43 5PY 0.00000 0.00000 -0.20015 0.00000 0.00000 44 5PZ 0.00000 0.06706 0.00000 0.00000 -0.27340 16 17 18 19 20 (EG)--O (EU)--O (EU)--O (B2U)--O (A2G)--O Eigenvalues -- -0.43794 -0.43450 -0.43450 -0.43417 -0.42219 1 1 Xe 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 -0.04684 0.00000 0.00000 4 3PY 0.00000 -0.04684 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00000 0.00000 0.09153 0.00000 0.00000 7 4PY 0.00000 0.09153 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 F 1S 0.00000 -0.00177 0.00000 0.00000 0.00000 10 2S 0.00000 0.01229 0.00000 0.00000 0.00000 11 3S 0.00000 -0.02546 0.00000 0.00000 0.00000 12 4PX 0.00000 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F 1S 1.99945 10 2S 1.01251 11 3S 0.98047 12 4PX 1.38426 13 4PY 1.04543 14 4PZ 1.42564 15 5PX 0.56173 16 5PY 0.46652 17 5PZ 0.56999 18 3 F 1S 1.99945 19 2S 1.01251 20 3S 0.98047 21 4PX 1.38426 22 4PY 1.04543 23 4PZ 1.42564 24 5PX 0.56173 25 5PY 0.46652 26 5PZ 0.56999 27 4 F 1S 1.99945 28 2S 1.01251 29 3S 0.98047 30 4PX 1.04543 31 4PY 1.38426 32 4PZ 1.42564 33 5PX 0.46652 34 5PY 0.56173 35 5PZ 0.56999 36 5 F 1S 1.99945 37 2S 1.01251 38 3S 0.98047 39 4PX 1.04543 40 4PY 1.38426 41 4PZ 1.42564 42 5PX 0.46652 43 5PY 0.56173 44 5PZ 0.56999 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 6.264042 -0.012000 -0.012000 -0.012000 -0.012000 2 F -0.012000 9.464697 0.000411 -0.003560 -0.003560 3 F -0.012000 0.000411 9.464697 -0.003560 -0.003560 4 F -0.012000 -0.003560 -0.003560 9.464697 0.000411 5 F -0.012000 -0.003560 -0.003560 0.000411 9.464697 Mulliken atomic charges: 1 1 Xe 1.783958 2 F -0.445989 3 F -0.445989 4 F -0.445989 5 F -0.445989 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 1.783958 2 F -0.445989 3 F -0.445989 4 F -0.445989 5 F -0.445989 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Xe 2.071810 2 F -0.517952 3 F -0.517952 4 F -0.517952 5 F -0.517952 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Xe 2.071810 2 F -0.517952 3 F -0.517952 4 F -0.517952 5 F -0.517952 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 666.6112 Charge= 0.0000 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= -51.7406 YY= -51.7406 ZZ= -36.9826 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9194 YY= -4.9194 ZZ= 9.8387 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= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.2105 YYYY= -369.2105 ZZZZ= -35.0621 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.5317 XXZZ= -56.7351 YYZZ= -56.7351 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.513524127440D+02 E-N=-1.285959614154D+03 KE= 4.014367343515D+02 Symmetry AG KE= 1.784563892739D+02 Symmetry B1G KE= 1.254963465347D+01 Symmetry B2G KE= 6.273442328913D+00 Symmetry B3G KE= 6.273442328913D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.407408158951D+01 Symmetry B2U KE= 9.190487208837D+01 Symmetry B3U KE= 9.190487208837D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (EU)--O -24.734807 37.177483 2 (EU)--O -24.734807 37.177483 3 (B1G)--O -24.734804 37.178877 4 (A1G)--O -24.734803 37.178652 5 (A1G)--O -1.218961 3.065340 6 (EU)--O -1.188715 3.772387 7 (EU)--O -1.188715 3.772387 8 (B1G)--O -1.175656 3.960130 9 (A1G)--O -0.957630 1.495986 10 (EU)--O -0.599127 1.827310 11 (EU)--O -0.599127 1.827310 12 (A2U)--O -0.553674 0.987609 13 (B2G)--O -0.450866 2.965276 14 (B1G)--O -0.450376 3.110147 15 (EG)--O -0.437940 3.136721 16 (EG)--O -0.437940 3.136721 17 (EU)--O -0.434501 3.175256 18 (EU)--O -0.434501 3.175256 19 (B2U)--O -0.434169 3.187062 20 (A2G)--O -0.422187 3.309542 21 (A1G)--O -0.400652 3.239063 22 (A2U)--O -0.400121 2.862369 23 (EU)--V -0.227880 2.761934 24 (EU)--V -0.227880 2.761934 25 (A2U)--V 0.338244 1.109457 26 (EU)--V 0.370641 1.356669 27 (EU)--V 0.370641 1.356669 28 (B2G)--V 0.621549 3.406010 29 (EG)--V 0.744252 3.445214 30 (EG)--V 0.744252 3.445214 31 (B2U)--V 0.791614 3.467880 32 (B1G)--V 0.810528 3.785911 33 (A1G)--V 0.816947 3.554578 34 (EU)--V 0.827193 3.442936 35 (EU)--V 0.827193 3.442936 36 (A2U)--V 0.855199 3.359298 37 (A2G)--V 0.919554 3.558095 38 (EU)--V 0.944999 3.463995 39 (EU)--V 0.944999 3.463995 40 (B1G)--V 1.256613 4.932388 41 (A1G)--V 1.302545 4.971238 42 (EU)--V 1.701288 5.177225 43 (EU)--V 1.701288 5.177225 44 (A1G)--V 13.385029 2.904375 Total kinetic energy from orbitals= 4.014367343515D+02 Exact polarizability: 58.216 0.000 58.216 0.000 0.000 3.251 Approx polarizability: 181.847 0.000 181.847 0.000 0.000 3.188 ******************************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: XeF4 freq Storage needed: 6038 in NPA, 7910 in NBO ( 33554324 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Xe 1 S Val( 5S) 1.99692 -0.96389 2 Xe 1 S Ryd( 6S) 0.00100 13.13027 3 Xe 1 px Val( 5p) 1.01869 -0.45955 4 Xe 1 px Ryd( 6p) 0.00283 0.43882 5 Xe 1 py Val( 5p) 1.01869 -0.45955 6 Xe 1 py Ryd( 6p) 0.00283 0.43882 7 Xe 1 pz Val( 5p) 1.99844 -0.51966 8 Xe 1 pz Ryd( 6p) 0.00153 0.33844 9 F 2 S Cor( 1S) 2.00000 -24.53773 10 F 2 S Val( 2S) 1.98739 -1.34414 11 F 2 S Ryd( 3S) 0.00105 1.50452 12 F 2 px Val( 2p) 1.95567 -0.43364 13 F 2 px Ryd( 3p) 0.00031 0.81864 14 F 2 py Val( 2p) 1.54446 -0.43598 15 F 2 py Ryd( 3p) 0.00088 0.86835 16 F 2 pz Val( 2p) 1.99991 -0.43581 17 F 2 pz Ryd( 3p) 0.00010 0.78354 18 F 3 S Cor( 1S) 2.00000 -24.53773 19 F 3 S Val( 2S) 1.98739 -1.34414 20 F 3 S Ryd( 3S) 0.00105 1.50452 21 F 3 px Val( 2p) 1.95567 -0.43364 22 F 3 px Ryd( 3p) 0.00031 0.81864 23 F 3 py Val( 2p) 1.54446 -0.43598 24 F 3 py Ryd( 3p) 0.00088 0.86835 25 F 3 pz Val( 2p) 1.99991 -0.43581 26 F 3 pz Ryd( 3p) 0.00010 0.78354 27 F 4 S Cor( 1S) 2.00000 -24.53773 28 F 4 S Val( 2S) 1.98739 -1.34414 29 F 4 S Ryd( 3S) 0.00105 1.50452 30 F 4 px Val( 2p) 1.54446 -0.43598 31 F 4 px Ryd( 3p) 0.00088 0.86835 32 F 4 py Val( 2p) 1.95567 -0.43364 33 F 4 py Ryd( 3p) 0.00031 0.81864 34 F 4 pz Val( 2p) 1.99991 -0.43581 35 F 4 pz Ryd( 3p) 0.00010 0.78354 36 F 5 S Cor( 1S) 2.00000 -24.53773 37 F 5 S Val( 2S) 1.98739 -1.34414 38 F 5 S Ryd( 3S) 0.00105 1.50452 39 F 5 px Val( 2p) 1.54446 -0.43598 40 F 5 px Ryd( 3p) 0.00088 0.86835 41 F 5 py Val( 2p) 1.95567 -0.43364 42 F 5 py Ryd( 3p) 0.00031 0.81864 43 F 5 pz Val( 2p) 1.99991 -0.43581 44 F 5 pz Ryd( 3p) 0.00010 0.78354 [ 46 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Xe 1 1.95907 46.00000 6.03273 0.00819 52.04093 F 2 -0.48977 2.00000 7.48743 0.00234 9.48977 F 3 -0.48977 2.00000 7.48743 0.00234 9.48977 F 4 -0.48977 2.00000 7.48743 0.00234 9.48977 F 5 -0.48977 2.00000 7.48743 0.00234 9.48977 ======================================================================= * Total * 0.00000 53.99999 35.98244 0.01757 90.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 7.99999 ( 99.9999% of 8) Valence 35.98244 ( 99.9512% of 36) Natural Minimal Basis 89.98243 ( 99.9805% of 90) Natural Rydberg Basis 0.01757 ( 0.0195% of 90) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Xe 1 [core]5S( 2.00)5p( 4.04)6p( 0.01) F 2 [core]2S( 1.99)2p( 5.50) F 3 [core]2S( 1.99)2p( 5.50) F 4 [core]2S( 1.99)2p( 5.50) F 5 [core]2S( 1.99)2p( 5.50) 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 88.88263 1.11737 4 2 0 16 2 2 0.50 2(2) 1.90 88.88263 1.11737 4 2 0 16 2 2 0.50 3(1) 1.80 88.88263 1.11737 4 2 0 16 2 2 0.50 4(2) 1.80 88.88263 1.11737 4 2 0 16 2 2 0.50 5(1) 1.70 88.88263 1.11737 4 2 0 16 2 2 0.50 6(2) 1.70 88.88263 1.11737 4 2 0 16 2 2 0.50 7(1) 1.60 88.88263 1.11737 4 2 0 16 2 2 0.50 8(2) 1.60 88.88263 1.11737 4 2 0 16 2 2 0.50 9(1) 1.50 87.94949 2.05051 4 0 0 18 0 2 0.50 10(2) 1.50 87.94949 2.05051 4 0 0 18 0 2 0.50 11(1) 1.90 88.88263 1.11737 4 2 0 16 2 2 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 46.00000 Core 7.99999 (100.000% of 8) Valence Lewis 34.88264 ( 96.896% of 36) ================== ============================ Total Lewis 88.88263 ( 98.758% of 90) ----------------------------------------------------- Valence non-Lewis 1.10487 ( 1.228% of 90) Rydberg non-Lewis 0.01250 ( 0.014% of 90) ================== ============================ Total non-Lewis 1.11737 ( 1.242% of 90) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99963) BD ( 1)Xe 1 - F 2 ( 32.24%) 0.5678*Xe 1 s( 0.03%)p99.99( 99.97%) -0.0001 -0.0162 0.0001 0.0000 -0.9993 -0.0329 0.0000 0.0000 ( 67.76%) 0.8231* F 2 s( 2.59%)p37.54( 97.41%) 0.0000 -0.1606 0.0121 0.0000 0.0000 0.9869 0.0085 0.0000 0.0000 2. (1.99963) BD ( 1)Xe 1 - F 4 ( 32.24%) 0.5678*Xe 1 s( 0.03%)p99.99( 99.97%) -0.0001 -0.0162 -0.9993 -0.0329 0.0001 0.0000 0.0000 0.0000 ( 67.76%) 0.8231* F 4 s( 2.59%)p37.54( 97.41%) 0.0000 -0.1606 0.0121 0.9869 0.0085 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99983) LP ( 1)Xe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0264 8. (1.99692) LP ( 2)Xe 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 9. (1.99995) LP ( 1) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0045 10. (1.99946) LP ( 2) F 2 s( 97.42%)p 0.03( 2.58%) 0.0000 0.9870 0.0020 0.0000 0.0000 0.1606 -0.0022 0.0000 0.0000 11. (1.95572) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0049 0.0000 0.0000 0.0000 0.0000 12. (1.99995) LP ( 1) F 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 -0.0045 13. (1.99946) LP ( 2) F 3 s( 97.42%)p 0.03( 2.58%) 0.0000 0.9870 0.0020 0.0000 0.0000 -0.1606 0.0022 0.0000 0.0000 14. (1.95572) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0049 0.0000 0.0000 0.0000 0.0000 15. (1.53306) LP ( 4) F 3 s( 2.61%)p37.37( 97.39%) 0.0000 0.1606 -0.0162 0.0000 0.0000 0.9868 0.0128 0.0000 0.0000 16. (1.99995) LP ( 1) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0045 17. (1.99946) LP ( 2) F 4 s( 97.42%)p 0.03( 2.58%) 0.0000 0.9870 0.0020 0.1606 -0.0022 0.0000 0.0000 0.0000 0.0000 18. (1.95572) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0049 0.0000 0.0000 19. (1.99995) LP ( 1) F 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 -0.0045 20. (1.99946) LP ( 2) F 5 s( 97.42%)p 0.03( 2.58%) 0.0000 0.9870 0.0020 -0.1606 0.0022 0.0000 0.0000 0.0000 0.0000 21. (1.95572) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0049 0.0000 0.0000 22. (1.53306) LP ( 4) F 5 s( 2.61%)p37.37( 97.39%) 0.0000 0.1606 -0.0162 0.9868 0.0128 0.0000 0.0000 0.0000 0.0000 23. (0.00223) RY*( 1)Xe 1 s( 5.09%)p18.65( 94.91%) 0.0000 0.2256 -0.0263 0.6884 -0.0263 0.6884 0.0000 0.0000 24. (0.00220) RY*( 2)Xe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0233 -0.7067 -0.0233 0.7067 0.0000 0.0000 25. (0.00150) RY*( 3)Xe 1 s( 94.86%)p 0.05( 5.14%) 0.0000 0.9739 -0.0105 -0.1600 -0.0105 -0.1600 0.0000 0.0000 26. (0.00013) RY*( 4)Xe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0264 0.9997 27. (0.00130) RY*( 1) F 2 s( 50.83%)p 0.97( 49.17%) 0.0000 0.0025 0.7129 0.0000 0.0000 -0.0144 0.7011 0.0000 0.0000 28. (0.00027) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0049 1.0000 0.0000 0.0000 0.0000 0.0000 29. (0.00006) RY*( 3) F 2 s( 0.00%)p 1.00(100.00%) 30. (0.00001) RY*( 4) F 2 s( 49.16%)p 1.03( 50.84%) 31. (0.00125) RY*( 1) F 3 s( 50.95%)p 0.96( 49.05%) 0.0000 0.0034 0.7138 0.0000 0.0000 0.0202 -0.7001 0.0000 0.0000 32. (0.00027) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0049 1.0000 0.0000 0.0000 0.0000 0.0000 33. (0.00006) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 34. (0.00001) RY*( 4) F 3 s( 49.02%)p 1.04( 50.98%) 35. (0.00130) RY*( 1) F 4 s( 50.83%)p 0.97( 49.17%) 0.0000 0.0025 0.7129 -0.0144 0.7011 0.0000 0.0000 0.0000 0.0000 36. (0.00027) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 1.0000 0.0000 0.0000 37. (0.00006) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 38. (0.00001) RY*( 4) F 4 s( 49.16%)p 1.03( 50.84%) 39. (0.00125) RY*( 1) F 5 s( 50.95%)p 0.96( 49.05%) 0.0000 0.0034 0.7138 0.0202 -0.7001 0.0000 0.0000 0.0000 0.0000 40. (0.00027) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 1.0000 0.0000 0.0000 41. (0.00006) RY*( 3) F 5 s( 0.00%)p 1.00(100.00%) 42. (0.00001) RY*( 4) F 5 s( 49.02%)p 1.04( 50.98%) 43. (0.55243) BD*( 1)Xe 1 - F 2 ( 67.76%) 0.8231*Xe 1 s( 0.03%)p99.99( 99.97%) -0.0001 -0.0162 0.0001 0.0000 -0.9993 -0.0329 0.0000 0.0000 ( 32.24%) -0.5678* F 2 s( 2.59%)p37.54( 97.41%) 0.0000 -0.1606 0.0121 0.0000 0.0000 0.9869 0.0085 0.0000 0.0000 44. (0.55243) BD*( 1)Xe 1 - F 4 ( 67.76%) 0.8231*Xe 1 s( 0.03%)p99.99( 99.97%) -0.0001 -0.0162 -0.9993 -0.0329 0.0001 0.0000 0.0000 0.0000 ( 32.24%) -0.5678* F 4 s( 2.59%)p37.54( 97.41%) 0.0000 -0.1606 0.0121 0.9869 0.0085 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. LP ( 1)Xe 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) F 2 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 4) F 3 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 1) F 4 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 19. LP ( 1) F 5 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 3) F 5 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 4) F 5 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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)Xe 1 - F 2 / 43. BD*( 1)Xe 1 - F 2 6.60 0.31 0.047 2. BD ( 1)Xe 1 - F 4 / 44. BD*( 1)Xe 1 - F 4 6.60 0.31 0.047 8. LP ( 2)Xe 1 / 27. RY*( 1) F 2 1.06 2.26 0.044 8. LP ( 2)Xe 1 / 35. RY*( 1) F 4 1.06 2.26 0.044 8. LP ( 2)Xe 1 / 43. BD*( 1)Xe 1 - F 2 4.03 0.65 0.054 8. LP ( 2)Xe 1 / 44. BD*( 1)Xe 1 - F 4 4.03 0.65 0.054 11. LP ( 3) F 2 / 44. BD*( 1)Xe 1 - F 4 8.05 0.12 0.033 18. LP ( 3) F 4 / 43. BD*( 1)Xe 1 - F 2 8.05 0.12 0.033 43. BD*( 1)Xe 1 - F 2 / 23. RY*( 1)Xe 1 1.67 1.39 0.082 43. BD*( 1)Xe 1 - F 2 / 25. RY*( 3)Xe 1 1.82 12.79 0.259 43. BD*( 1)Xe 1 - F 2 / 27. RY*( 1) F 2 0.67 1.60 0.056 44. BD*( 1)Xe 1 - F 4 / 23. RY*( 1)Xe 1 1.67 1.39 0.082 44. BD*( 1)Xe 1 - F 4 / 25. RY*( 3)Xe 1 1.82 12.79 0.259 44. BD*( 1)Xe 1 - F 4 / 35. RY*( 1) F 4 0.67 1.60 0.056 from unit 1 to unit 2 1. BD ( 1)Xe 1 - F 2 / 31. RY*( 1) F 3 0.36 1.92 0.024 8. LP ( 2)Xe 1 / 31. RY*( 1) F 3 1.09 2.26 0.044 18. LP ( 3) F 4 / 32. RY*( 2) F 3 0.08 1.25 0.009 from unit 1 to unit 3 2. BD ( 1)Xe 1 - F 4 / 39. RY*( 1) F 5 0.36 1.92 0.024 8. LP ( 2)Xe 1 / 39. RY*( 1) F 5 1.09 2.26 0.044 11. LP ( 3) F 2 / 40. RY*( 2) F 5 0.08 1.25 0.009 from unit 2 to unit 1 4. CR ( 1) F 3 / 43. BD*( 1)Xe 1 - F 2 1.31 24.23 0.187 13. LP ( 2) F 3 / 23. RY*( 1)Xe 1 0.19 2.39 0.019 13. LP ( 2) F 3 / 24. RY*( 2)Xe 1 0.28 1.74 0.020 13. LP ( 2) F 3 / 43. BD*( 1)Xe 1 - F 2 10.54 0.99 0.107 14. LP ( 3) F 3 / 36. RY*( 2) F 4 0.08 1.25 0.009 14. LP ( 3) F 3 / 44. BD*( 1)Xe 1 - F 4 8.05 0.12 0.033 15. LP ( 4) F 3 / 23. RY*( 1)Xe 1 0.38 1.56 0.025 15. LP ( 4) F 3 / 24. RY*( 2)Xe 1 0.13 0.91 0.011 15. LP ( 4) F 3 / 25. RY*( 3)Xe 1 1.82 12.95 0.156 15. LP ( 4) F 3 / 27. RY*( 1) F 2 0.09 1.77 0.013 15. LP ( 4) F 3 / 43. BD*( 1)Xe 1 - F 2 140.72 0.17 0.139 15. LP ( 4) F 3 / 44. BD*( 1)Xe 1 - F 4 0.14 0.17 0.004 within unit 2 None above threshold from unit 2 to unit 3 14. LP ( 3) F 3 / 40. RY*( 2) F 5 0.08 1.25 0.009 from unit 3 to unit 1 6. CR ( 1) F 5 / 44. BD*( 1)Xe 1 - F 4 1.31 24.23 0.187 20. LP ( 2) F 5 / 23. RY*( 1)Xe 1 0.19 2.39 0.019 20. LP ( 2) F 5 / 24. RY*( 2)Xe 1 0.28 1.74 0.020 20. LP ( 2) F 5 / 44. BD*( 1)Xe 1 - F 4 10.54 0.99 0.107 21. LP ( 3) F 5 / 28. RY*( 2) F 2 0.08 1.25 0.009 21. LP ( 3) F 5 / 43. BD*( 1)Xe 1 - F 2 8.05 0.12 0.033 22. LP ( 4) F 5 / 23. RY*( 1)Xe 1 0.38 1.56 0.025 22. LP ( 4) F 5 / 24. RY*( 2)Xe 1 0.13 0.91 0.011 22. LP ( 4) F 5 / 25. RY*( 3)Xe 1 1.82 12.95 0.156 22. LP ( 4) F 5 / 35. RY*( 1) F 4 0.09 1.77 0.013 22. LP ( 4) F 5 / 43. BD*( 1)Xe 1 - F 2 0.14 0.17 0.004 22. LP ( 4) F 5 / 44. BD*( 1)Xe 1 - F 4 140.72 0.17 0.139 from unit 3 to unit 2 21. LP ( 3) F 5 / 32. RY*( 2) F 3 0.08 1.25 0.009 within unit 3 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2Xe) 1. BD ( 1)Xe 1 - F 2 1.99963 -0.62107 43(g),31(r) 2. BD ( 1)Xe 1 - F 4 1.99963 -0.62107 44(g),39(r) 3. CR ( 1) F 2 2.00000 -24.53774 5. CR ( 1) F 4 2.00000 -24.53774 7. LP ( 1)Xe 1 1.99983 -0.52030 8. LP ( 2)Xe 1 1.99692 -0.96389 43(g),44(g),31(r),39(r) 27(v),35(v) 9. LP ( 1) F 2 1.99995 -0.43583 10. LP ( 2) F 2 1.99946 -1.30476 11. LP ( 3) F 2 1.95572 -0.43368 44(v),40(r) 16. LP ( 1) F 4 1.99995 -0.43583 17. LP ( 2) F 4 1.99946 -1.30476 18. LP ( 3) F 4 1.95572 -0.43368 43(v),32(r) 23. RY*( 1)Xe 1 0.00223 1.08382 24. RY*( 2)Xe 1 0.00220 0.43805 25. RY*( 3)Xe 1 0.00150 12.47738 26. RY*( 4)Xe 1 0.00013 0.33908 27. RY*( 1) F 2 0.00130 1.29388 28. RY*( 2) F 2 0.00027 0.81869 29. RY*( 3) F 2 0.00006 0.78357 30. RY*( 4) F 2 0.00001 1.08029 35. RY*( 1) F 4 0.00130 1.29388 36. RY*( 2) F 4 0.00027 0.81869 37. RY*( 3) F 4 0.00006 0.78357 38. RY*( 4) F 4 0.00001 1.08029 43. BD*( 1)Xe 1 - F 2 0.55243 -0.31081 44(g),25(g),23(g),27(g) 44. BD*( 1)Xe 1 - F 4 0.55243 -0.31081 43(g),25(g),23(g),35(g) ------------------------------- Total Lewis 69.90626 ( 98.4312%) Valence non-Lewis 1.10487 ( 1.5557%) Rydberg non-Lewis 0.00934 ( 0.0131%) ------------------------------- Total unit 1 71.02046 (100.0000%) Charge unit 1 0.97954 Molecular unit 2 (F) 4. CR ( 1) F 3 2.00000 -24.53774 43(r) 12. LP ( 1) F 3 1.99995 -0.43583 13. LP ( 2) F 3 1.99946 -1.30475 43(r),24(r),23(r) 14. LP ( 3) F 3 1.95572 -0.43368 44(r),36(r),40(r) 15. LP ( 4) F 3 1.53306 -0.47692 43(r),25(r),23(r),24(r) 44(r),27(r) 31. RY*( 1) F 3 0.00125 1.29499 32. RY*( 2) F 3 0.00027 0.81869 33. RY*( 3) F 3 0.00006 0.78357 34. RY*( 4) F 3 0.00001 1.07944 ------------------------------- Total Lewis 9.48818 ( 99.9833%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00158 ( 0.0167%) ------------------------------- Total unit 2 9.48977 (100.0000%) Charge unit 2 -0.48977 Molecular unit 3 (F) 6. CR ( 1) F 5 2.00000 -24.53774 44(r) 19. LP ( 1) F 5 1.99995 -0.43583 20. LP ( 2) F 5 1.99946 -1.30475 44(r),24(r),23(r) 21. LP ( 3) F 5 1.95572 -0.43368 43(r),28(r),32(r) 22. LP ( 4) F 5 1.53306 -0.47692 44(r),25(r),23(r),24(r) 43(r),35(r) 39. RY*( 1) F 5 0.00125 1.29499 40. RY*( 2) F 5 0.00027 0.81869 41. RY*( 3) F 5 0.00006 0.78357 42. RY*( 4) F 5 0.00001 1.07944 ------------------------------- Total Lewis 9.48818 ( 99.9833%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00158 ( 0.0167%) ------------------------------- Total unit 3 9.48977 (100.0000%) Charge unit 3 -0.48977 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 301 LenP2D= 2109. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 0.0004 0.0006 29.7064 35.7245 35.7245 Low frequencies --- 121.8155 121.8155 135.5627 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 EU EU B2U Frequencies -- 121.8155 121.8155 135.5627 Red. masses -- 21.1921 21.1921 18.9984 Frc consts -- 0.1853 0.1853 0.2057 IR Inten -- 5.6981 5.6981 0.0000 Atom AN X Y Z X Y Z X Y Z 1 54 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 2 9 0.67 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.50 3 9 0.67 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.50 4 9 -0.19 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 -0.50 5 9 -0.19 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 -0.50 4 5 6 B2G A2U B1G Frequencies -- 164.6710 231.2167 427.7049 Red. masses -- 18.9984 27.6495 18.9984 Frc consts -- 0.3035 0.8709 2.0477 IR Inten -- 0.0000 62.8540 0.0000 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 2 9 0.50 0.00 0.00 0.00 0.00 -0.48 0.00 -0.50 0.00 3 9 -0.50 0.00 0.00 0.00 0.00 -0.48 0.00 0.50 0.00 4 9 0.00 0.50 0.00 0.00 0.00 -0.48 0.50 0.00 0.00 5 9 0.00 -0.50 0.00 0.00 0.00 -0.48 -0.50 0.00 0.00 7 8 9 A1G EU EU Frequencies -- 446.1450 523.5016 523.5016 Red. masses -- 18.9984 24.0295 24.0295 Frc consts -- 2.2280 3.8800 3.8800 IR Inten -- 0.0000 111.4807 111.4807 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 0.00 0.21 -0.01 0.00 0.01 0.21 0.00 2 9 0.00 0.50 0.00 -0.04 0.04 0.00 0.00 -0.69 0.00 3 9 0.00 -0.50 0.00 -0.04 0.04 0.00 0.00 -0.69 0.00 4 9 0.50 0.00 0.00 -0.69 0.00 0.00 -0.04 -0.04 0.00 5 9 -0.50 0.00 0.00 -0.69 0.00 0.00 -0.04 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 54 and mass 131.90420 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 207.89781 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 593.36206 593.362061186.72413 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 8. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14597 0.14597 0.07299 Rotational constants (GHZ): 3.04155 3.04155 1.52078 Zero-point vibrational energy 16125.3 (Joules/Mol) 3.85403 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 175.27 175.27 195.04 236.92 332.67 (Kelvin) 615.37 641.90 753.20 753.20 Zero-point correction= 0.006142 (Hartree/Particle) Thermal correction to Energy= 0.013127 Thermal correction to Enthalpy= 0.014071 Thermal correction to Gibbs Free Energy= -0.024673 Sum of electronic and zero-point Energies= -414.518505 Sum of electronic and thermal Energies= -414.511520 Sum of electronic and thermal Enthalpies= -414.510575 Sum of electronic and thermal Free Energies= -414.549320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.237 20.596 81.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.900 Rotational 0.889 2.981 23.394 Vibrational 6.460 14.634 16.251 Vibration 1 0.609 1.931 3.071 Vibration 2 0.609 1.931 3.071 Vibration 3 0.613 1.918 2.866 Vibration 4 0.623 1.886 2.495 Vibration 5 0.653 1.793 1.869 Vibration 6 0.789 1.410 0.866 Vibration 7 0.805 1.369 0.808 Vibration 8 0.878 1.198 0.602 Vibration 9 0.878 1.198 0.602 Q Log10(Q) Ln(Q) Total Bot 0.223249D+12 11.348790 26.131555 Total V=0 0.149215D+15 14.173812 32.636408 Vib (Bot) 0.655102D-01 -1.183691 -2.725549 Vib (Bot) 1 0.167689D+01 0.224504 0.516940 Vib (Bot) 2 0.167689D+01 0.224504 0.516940 Vib (Bot) 3 0.150171D+01 0.176585 0.406602 Vib (Bot) 4 0.122591D+01 0.088457 0.203681 Vib (Bot) 5 0.851380D+00 -0.069876 -0.160896 Vib (Bot) 6 0.408109D+00 -0.389224 -0.896221 Vib (Bot) 7 0.385576D+00 -0.413890 -0.953018 Vib (Bot) 8 0.307344D+00 -0.512375 -1.179788 Vib (Bot) 9 0.307344D+00 -0.512375 -1.179788 Vib (V=0) 0.437856D+02 1.641331 3.779304 Vib (V=0) 1 0.224984D+01 0.352152 0.810861 Vib (V=0) 2 0.224984D+01 0.352152 0.810861 Vib (V=0) 3 0.208276D+01 0.318639 0.733693 Vib (V=0) 4 0.182395D+01 0.261013 0.601005 Vib (V=0) 5 0.148734D+01 0.172411 0.396992 Vib (V=0) 6 0.114541D+01 0.058961 0.135762 Vib (V=0) 7 0.113140D+01 0.053617 0.123458 Vib (V=0) 8 0.108691D+01 0.036193 0.083336 Vib (V=0) 9 0.108691D+01 0.036193 0.083336 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.117823D+09 8.071230 18.584694 Rotational 0.289235D+05 4.461251 10.272410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 -0.000003610 0.000000000 3 9 0.000000000 0.000003610 0.000000000 4 9 -0.000003610 0.000000000 0.000000000 5 9 0.000003610 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003610 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.34357 Y1 0.00000 0.34357 Z1 0.00000 0.00000 0.09755 X2 -0.01605 0.00000 0.00000 0.00966 Y2 0.00000 -0.15574 0.00000 0.00000 0.14314 Z2 0.00000 0.00000 -0.02439 0.00000 0.00000 X3 -0.01605 0.00000 0.00000 -0.00040 0.00000 Y3 0.00000 -0.15574 0.00000 0.00000 0.00582 Z3 0.00000 0.00000 -0.02439 0.00000 0.00000 X4 -0.15574 0.00000 0.00000 0.00339 0.00290 Y4 0.00000 -0.01605 0.00000 0.00472 0.00339 Z4 0.00000 0.00000 -0.02439 0.00000 0.00000 X5 -0.15574 0.00000 0.00000 0.00339 -0.00290 Y5 0.00000 -0.01605 0.00000 -0.00472 0.00339 Z5 0.00000 0.00000 -0.02439 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00986 X3 0.00000 0.00966 Y3 0.00000 0.00000 0.14314 Z3 0.00894 0.00000 0.00000 0.00986 X4 0.00000 0.00339 -0.00290 0.00000 0.14314 Y4 0.00000 -0.00472 0.00339 0.00000 0.00000 Z4 0.00279 0.00000 0.00000 0.00279 0.00000 X5 0.00000 0.00339 0.00290 0.00000 0.00582 Y5 0.00000 0.00472 0.00339 0.00000 0.00000 Z5 0.00279 0.00000 0.00000 0.00279 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.00966 Z4 0.00000 0.00986 X5 0.00000 0.00000 0.14314 Y5 -0.00040 0.00000 0.00000 0.00966 Z5 0.00000 0.00894 0.00000 0.00000 0.00986 ITU= 0 Eigenvalues --- 0.01321 0.01366 0.01366 0.01950 0.12187 Eigenvalues --- 0.13152 0.14311 0.48790 0.48790 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.02D-12 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.97D-29 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.95172 0.00000 0.00000 -0.00003 -0.00003 3.95170 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.95172 0.00000 0.00000 0.00003 0.00003 -3.95170 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.95172 0.00000 0.00000 -0.00003 -0.00003 3.95170 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.95172 0.00000 0.00000 0.00003 0.00003 -3.95170 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.821437D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-270|Freq|RB3LYP|LANL2DZ|F4Xe1|DS2909|31-Oct-2011|0||# fr eq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity||XeF4 freq||0,1|Xe,0 .,0.,0.|F,0.,2.091161,0.|F,0.,-2.091161,0.|F,2.091161,0.,0.|F,-2.09116 1,0.,0.||Version=IA32W-G09RevB.01|State=1-A1G|HF=-414.5246469|RMSD=2.3 31e-009|RMSF=1.864e-006|ZeroPoint=0.0061418|Thermal=0.0131272|Dipole=0 .,0.,0.|DipoleDeriv=2.226151,0.,0.,0.,2.226151,0.,0.,0.,1.7631277,-0.2 689393,0.,0.,0.,-0.8441362,0.,0.,0.,-0.4407819,-0.2689393,0.,0.,0.,-0. 8441362,0.,0.,0.,-0.4407819,-0.8441362,0.,0.,0.,-0.2689393,0.,0.,0.,-0 .4407819,-0.8441362,0.,0.,0.,-0.2689393,0.,0.,0.,-0.4407819|Polar=58.2 158964,0.,58.2158964,0.,0.,3.2510826|PG=D04H [O(Xe1),2C2'(F1.F1)]|NIma g=0||0.34357357,0.,0.34357357,0.,0.,0.09754738,-0.01604680,0.,0.,0.009 66399,0.,-0.15573998,0.,0.,0.14313512,0.,0.,-0.02438685,0.,0.,0.009858 65,-0.01604680,0.,0.,-0.00040119,0.,0.,0.00966399,0.,-0.15573998,0.,0. ,0.00582087,0.,0.,0.14313512,0.,0.,-0.02438685,0.,0.,0.00894108,0.,0., 0.00985865,-0.15573998,0.,0.,0.00339200,0.00289633,0.,0.00339200,-0.00 289633,0.,0.14313512,0.,-0.01604680,0.,0.00471536,0.00339200,0.,-0.004 71536,0.00339200,0.,0.,0.00966399,0.,0.,-0.02438685,0.,0.,0.00279355,0 .,0.,0.00279355,0.,0.,0.00985865,-0.15573998,0.,0.,0.00339200,-0.00289 633,0.,0.00339200,0.00289633,0.,0.00582087,0.,0.,0.14313512,0.,-0.0160 4680,0.,-0.00471536,0.00339200,0.,0.00471536,0.00339200,0.,0.,-0.00040 119,0.,0.,0.00966399,0.,0.,-0.02438685,0.,0.,0.00279355,0.,0.,0.002793 55,0.,0.,0.00894108,0.,0.,0.00985865||0.,0.,0.,0.,0.00000361,0.,0.,-0. 00000361,0.,0.00000361,0.,0.,-0.00000361,0.,0.|||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 15:36:34 2011.