Entering Link 1 = C:\G09W\l1.exe PID= 4372. 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 11-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\BF4- freq.chk --------------------------------------------------- # freq b3lyp/6-31g geom=connectivity pop=(full,nbo) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=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; --------- BF4- freq --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B 0. 0. 0. F 0.82915 0.82915 0.82915 F -0.82915 -0.82915 0.82915 F 0.82915 -0.82915 -0.82915 F -0.82915 0.82915 -0.82915 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 5 0 0.000000 0.000000 0.000000 2 9 0 0.829150 0.829150 0.829150 3 9 0 -0.829150 -0.829150 0.829150 4 9 0 0.829150 -0.829150 -0.829150 5 9 0 -0.829150 0.829150 -0.829150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.436130 0.000000 3 F 1.436130 2.345190 0.000000 4 F 1.436130 2.345190 2.345190 0.000000 5 F 1.436130 2.345190 2.345190 2.345190 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.829150 0.829150 0.829150 3 9 0 -0.829150 -0.829150 0.829150 4 9 0 0.829150 -0.829150 -0.829150 5 9 0 -0.829150 0.829150 -0.829150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8366415 4.8366415 4.8366415 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 110 primitive gaussians, 45 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 175.9881967092 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 12 11 11 11 NBsUse= 45 1.00D-06 NBFU= 12 11 11 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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 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 (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. 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=1462186. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.434068674 A.U. after 10 cycles Convg = 0.4578D-08 -V/T = 2.0046 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 45 NOA= 21 NOB= 21 NVA= 24 NVB= 24 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. 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. Keep R1 ints in memory in canonical form, NReq=1337492. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 5.60D-15 1.11D-08 XBig12= 4.90D+00 1.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.60D-15 1.11D-08 XBig12= 7.42D-01 3.15D-01. 9 vectors produced by pass 2 Test12= 5.60D-15 1.11D-08 XBig12= 2.13D-03 1.04D-02. 9 vectors produced by pass 3 Test12= 5.60D-15 1.11D-08 XBig12= 5.89D-06 7.11D-04. 9 vectors produced by pass 4 Test12= 5.60D-15 1.11D-08 XBig12= 1.60D-08 4.32D-05. 4 vectors produced by pass 5 Test12= 5.60D-15 1.11D-08 XBig12= 3.11D-11 2.46D-06. 4 vectors produced by pass 6 Test12= 5.60D-15 1.11D-08 XBig12= 2.83D-14 4.99D-08. Inverted reduced A of dimension 53 with in-core refinement. Isotropic polarizability for W= 0.000000 11.45 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 (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.43138 -24.43130 -24.43130 -24.43130 -6.66771 Alpha occ. eigenvalues -- -0.97286 -0.91895 -0.91895 -0.91895 -0.32747 Alpha occ. eigenvalues -- -0.26704 -0.26704 -0.26704 -0.17833 -0.17833 Alpha occ. eigenvalues -- -0.16322 -0.16322 -0.16322 -0.13278 -0.13278 Alpha occ. eigenvalues -- -0.13278 Alpha virt. eigenvalues -- 0.42133 0.46201 0.46201 0.46201 0.68132 Alpha virt. eigenvalues -- 0.68132 0.68132 0.73318 1.31888 1.31888 Alpha virt. eigenvalues -- 1.44684 1.44684 1.44684 1.46618 1.57326 Alpha virt. eigenvalues -- 1.57326 1.57326 1.77115 1.77115 1.77115 Alpha virt. eigenvalues -- 2.23984 2.23984 2.23984 2.65576 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -24.43138 -24.43130 -24.43130 -24.43130 -6.66771 1 1 B 1S -0.00019 0.00000 0.00000 0.00000 0.99463 2 2S 0.00091 0.00000 0.00000 0.00000 0.03713 3 2PX 0.00000 0.00000 0.00000 0.00112 0.00000 4 2PY 0.00000 0.00112 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00112 0.00000 0.00000 6 3S 0.01044 0.00000 0.00000 0.00000 -0.00673 7 3PX 0.00000 0.00000 0.00000 0.00369 0.00000 8 3PY 0.00000 0.00369 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00369 0.00000 0.00000 10 2 F 1S 0.49750 0.49746 0.49746 0.49746 -0.00006 11 2S 0.01421 0.01341 0.01341 0.01341 0.00090 12 2PX -0.00040 -0.00042 -0.00042 -0.00025 -0.00019 13 2PY -0.00040 -0.00025 -0.00042 -0.00042 -0.00019 14 2PZ -0.00040 -0.00042 -0.00025 -0.00042 -0.00019 15 3S -0.00820 -0.00572 -0.00572 -0.00572 -0.00296 16 3PX 0.00127 0.00096 0.00096 0.00003 0.00190 17 3PY 0.00127 0.00003 0.00096 0.00096 0.00190 18 3PZ 0.00127 0.00096 0.00003 0.00096 0.00190 19 3 F 1S 0.49750 -0.49746 0.49746 -0.49746 -0.00006 20 2S 0.01421 -0.01341 0.01341 -0.01341 0.00090 21 2PX 0.00040 -0.00042 0.00042 -0.00025 0.00019 22 2PY 0.00040 -0.00025 0.00042 -0.00042 0.00019 23 2PZ -0.00040 0.00042 -0.00025 0.00042 -0.00019 24 3S -0.00820 0.00572 -0.00572 0.00572 -0.00296 25 3PX -0.00127 0.00096 -0.00096 0.00003 -0.00190 26 3PY -0.00127 0.00003 -0.00096 0.00096 -0.00190 27 3PZ 0.00127 -0.00096 0.00003 -0.00096 0.00190 28 4 F 1S 0.49750 -0.49746 -0.49746 0.49746 -0.00006 29 2S 0.01421 -0.01341 -0.01341 0.01341 0.00090 30 2PX -0.00040 0.00042 0.00042 -0.00025 -0.00019 31 2PY 0.00040 -0.00025 -0.00042 0.00042 0.00019 32 2PZ 0.00040 -0.00042 -0.00025 0.00042 0.00019 33 3S -0.00820 0.00572 0.00572 -0.00572 -0.00296 34 3PX 0.00127 -0.00096 -0.00096 0.00003 0.00190 35 3PY -0.00127 0.00003 0.00096 -0.00096 -0.00190 36 3PZ -0.00127 0.00096 0.00003 -0.00096 -0.00190 37 5 F 1S 0.49750 0.49746 -0.49746 -0.49746 -0.00006 38 2S 0.01421 0.01341 -0.01341 -0.01341 0.00090 39 2PX 0.00040 0.00042 -0.00042 -0.00025 0.00019 40 2PY -0.00040 -0.00025 0.00042 0.00042 -0.00019 41 2PZ 0.00040 0.00042 -0.00025 -0.00042 0.00019 42 3S -0.00820 -0.00572 0.00572 0.00572 -0.00296 43 3PX -0.00127 -0.00096 0.00096 0.00003 -0.00190 44 3PY 0.00127 0.00003 -0.00096 -0.00096 0.00190 45 3PZ -0.00127 -0.00096 0.00003 0.00096 -0.00190 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -0.97286 -0.91895 -0.91895 -0.91895 -0.32747 1 1 B 1S -0.09088 0.00000 0.00000 0.00000 -0.14508 2 2S 0.14127 0.00000 0.00000 0.00000 0.33274 3 2PX 0.00000 0.10214 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.10214 0.00000 5 2PZ 0.00000 0.00000 0.10214 0.00000 0.00000 6 3S -0.00746 0.00000 0.00000 0.00000 0.01281 7 3PX 0.00000 -0.01844 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.01844 0.00000 9 3PZ 0.00000 0.00000 -0.01844 0.00000 0.00000 10 2 F 1S -0.11058 -0.11789 -0.11789 -0.11789 0.04159 11 2S 0.23211 0.24927 0.24927 0.24927 -0.09502 12 2PX -0.02925 -0.01661 -0.02507 -0.02507 -0.14938 13 2PY -0.02925 -0.02507 -0.02507 -0.01661 -0.14938 14 2PZ -0.02925 -0.02507 -0.01661 -0.02507 -0.14938 15 3S 0.25787 0.27910 0.27910 0.27910 -0.12610 16 3PX -0.01566 -0.00970 -0.01390 -0.01390 -0.09756 17 3PY -0.01566 -0.01390 -0.01390 -0.00970 -0.09756 18 3PZ -0.01566 -0.01390 -0.00970 -0.01390 -0.09756 19 3 F 1S -0.11058 0.11789 -0.11789 0.11789 0.04159 20 2S 0.23211 -0.24927 0.24927 -0.24927 -0.09502 21 2PX 0.02925 -0.01661 0.02507 -0.02507 0.14938 22 2PY 0.02925 -0.02507 0.02507 -0.01661 0.14938 23 2PZ -0.02925 0.02507 -0.01661 0.02507 -0.14938 24 3S 0.25787 -0.27910 0.27910 -0.27910 -0.12610 25 3PX 0.01566 -0.00970 0.01390 -0.01390 0.09756 26 3PY 0.01566 -0.01390 0.01390 -0.00970 0.09756 27 3PZ -0.01566 0.01390 -0.00970 0.01390 -0.09756 28 4 F 1S -0.11058 -0.11789 0.11789 0.11789 0.04159 29 2S 0.23211 0.24927 -0.24927 -0.24927 -0.09502 30 2PX -0.02925 -0.01661 0.02507 0.02507 -0.14938 31 2PY 0.02925 0.02507 -0.02507 -0.01661 0.14938 32 2PZ 0.02925 0.02507 -0.01661 -0.02507 0.14938 33 3S 0.25787 0.27910 -0.27910 -0.27910 -0.12610 34 3PX -0.01566 -0.00970 0.01390 0.01390 -0.09756 35 3PY 0.01566 0.01390 -0.01390 -0.00970 0.09756 36 3PZ 0.01566 0.01390 -0.00970 -0.01390 0.09756 37 5 F 1S -0.11058 0.11789 0.11789 -0.11789 0.04159 38 2S 0.23211 -0.24927 -0.24927 0.24927 -0.09502 39 2PX 0.02925 -0.01661 -0.02507 0.02507 0.14938 40 2PY -0.02925 0.02507 0.02507 -0.01661 -0.14938 41 2PZ 0.02925 -0.02507 -0.01661 0.02507 0.14938 42 3S 0.25787 -0.27910 -0.27910 0.27910 -0.12610 43 3PX 0.01566 -0.00970 -0.01390 0.01390 0.09756 44 3PY -0.01566 0.01390 0.01390 -0.00970 -0.09756 45 3PZ 0.01566 -0.01390 -0.00970 0.01390 0.09756 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (E)--O (E)--O Eigenvalues -- -0.26704 -0.26704 -0.26704 -0.17833 -0.17833 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.30061 0.00000 0.00000 0.00000 4 2PY 0.30061 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.30061 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.05036 0.00000 0.00000 0.00000 8 3PY 0.05036 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.05036 0.00000 0.00000 10 2 F 1S 0.02430 0.02430 0.02430 0.00000 0.00000 11 2S -0.04931 -0.04931 -0.04931 0.00000 0.00000 12 2PX -0.20105 0.00133 -0.20105 0.25274 -0.06727 13 2PY 0.00133 -0.20105 -0.20105 -0.06811 0.25252 14 2PZ -0.20105 -0.20105 0.00133 -0.18463 -0.18524 15 3S -0.10579 -0.10579 -0.10579 0.00000 0.00000 16 3PX -0.12656 0.00767 -0.12656 0.19626 -0.05224 17 3PY 0.00767 -0.12656 -0.12656 -0.05289 0.19609 18 3PZ -0.12656 -0.12656 0.00767 -0.14337 -0.14385 19 3 F 1S -0.02430 -0.02430 0.02430 0.00000 0.00000 20 2S 0.04931 0.04931 -0.04931 0.00000 0.00000 21 2PX -0.20105 0.00133 0.20105 -0.25274 0.06727 22 2PY 0.00133 -0.20105 0.20105 0.06811 -0.25252 23 2PZ 0.20105 0.20105 0.00133 -0.18463 -0.18524 24 3S 0.10579 0.10579 -0.10579 0.00000 0.00000 25 3PX -0.12656 0.00767 0.12656 -0.19626 0.05224 26 3PY 0.00767 -0.12656 0.12656 0.05289 -0.19609 27 3PZ 0.12656 0.12656 0.00767 -0.14337 -0.14385 28 4 F 1S -0.02430 0.02430 -0.02430 0.00000 0.00000 29 2S 0.04931 -0.04931 0.04931 0.00000 0.00000 30 2PX 0.20105 0.00133 0.20105 0.25274 -0.06727 31 2PY 0.00133 0.20105 -0.20105 0.06811 -0.25252 32 2PZ -0.20105 0.20105 0.00133 0.18463 0.18524 33 3S 0.10579 -0.10579 0.10579 0.00000 0.00000 34 3PX 0.12656 0.00767 0.12656 0.19626 -0.05224 35 3PY 0.00767 0.12656 -0.12656 0.05289 -0.19609 36 3PZ -0.12656 0.12656 0.00767 0.14337 0.14385 37 5 F 1S 0.02430 -0.02430 -0.02430 0.00000 0.00000 38 2S -0.04931 0.04931 0.04931 0.00000 0.00000 39 2PX 0.20105 0.00133 -0.20105 -0.25274 0.06727 40 2PY 0.00133 0.20105 0.20105 -0.06811 0.25252 41 2PZ 0.20105 -0.20105 0.00133 0.18463 0.18524 42 3S -0.10579 0.10579 0.10579 0.00000 0.00000 43 3PX 0.12656 0.00767 -0.12656 -0.19626 0.05224 44 3PY 0.00767 0.12656 0.12656 -0.05289 0.19609 45 3PZ 0.12656 -0.12656 0.00767 0.14337 0.14385 16 17 18 19 20 (T2)--O (T2)--O (T2)--O (T1)--O (T1)--O Eigenvalues -- -0.16322 -0.16322 -0.16322 -0.13278 -0.13278 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.07593 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.07593 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.07593 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.20702 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.20702 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.20702 0.00000 0.00000 10 2 F 1S -0.00018 -0.00018 -0.00018 0.00000 0.00000 11 2S 0.00887 0.00887 0.00887 0.00000 0.00000 12 2PX 0.32936 0.00872 0.00872 0.24195 0.24195 13 2PY 0.00872 0.32936 0.00872 -0.24195 0.00000 14 2PZ 0.00872 0.00872 0.32936 0.00000 -0.24195 15 3S -0.04813 -0.04813 -0.04813 0.00000 0.00000 16 3PX 0.22771 0.01909 0.01909 0.17245 0.17245 17 3PY 0.01909 0.22771 0.01909 -0.17245 0.00000 18 3PZ 0.01909 0.01909 0.22771 0.00000 -0.17245 19 3 F 1S 0.00018 0.00018 -0.00018 0.00000 0.00000 20 2S -0.00887 -0.00887 0.00887 0.00000 0.00000 21 2PX 0.32936 0.00872 -0.00872 -0.24195 0.24195 22 2PY 0.00872 0.32936 -0.00872 0.24195 0.00000 23 2PZ -0.00872 -0.00872 0.32936 0.00000 0.24195 24 3S 0.04813 0.04813 -0.04813 0.00000 0.00000 25 3PX 0.22771 0.01909 -0.01909 -0.17245 0.17245 26 3PY 0.01909 0.22771 -0.01909 0.17245 0.00000 27 3PZ 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-0.00021 -0.00053 34 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 35 3PY -0.00012 0.00000 -0.00011 -0.00068 -0.00253 36 3PZ -0.00012 0.00000 -0.00068 -0.00011 -0.00253 37 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 39 2PX 0.00000 0.00000 0.00000 0.00000 -0.00021 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 42 3S -0.00002 -0.00021 0.00000 -0.00021 -0.00053 43 3PX -0.00012 -0.00011 0.00000 -0.00068 -0.00253 44 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 45 3PZ -0.00012 -0.00068 0.00000 -0.00011 -0.00253 16 17 18 19 20 16 3PX 0.39130 17 3PY 0.00000 0.39130 18 3PZ 0.00000 0.00000 0.39130 19 3 F 1S 0.00000 0.00000 0.00000 2.09462 20 2S -0.00012 -0.00012 0.00000 -0.04608 0.51515 21 2PX -0.00011 -0.00068 0.00000 0.00000 0.00000 22 2PY -0.00068 -0.00011 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 24 3S -0.00253 -0.00253 0.00000 -0.05244 0.44981 25 3PX -0.00015 -0.00648 0.00000 0.00000 0.00000 26 3PY -0.00648 -0.00015 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00062 0.00000 0.00000 28 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 -0.00012 -0.00012 0.00000 0.00000 30 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.00011 -0.00068 0.00000 0.00000 32 2PZ 0.00000 -0.00068 -0.00011 0.00000 0.00000 33 3S 0.00000 -0.00253 -0.00253 0.00000 -0.00002 34 3PX 0.00062 0.00000 0.00000 0.00000 -0.00012 35 3PY 0.00000 -0.00015 -0.00648 0.00000 0.00000 36 3PZ 0.00000 -0.00648 -0.00015 0.00000 -0.00012 37 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S -0.00012 0.00000 -0.00012 0.00000 0.00000 39 2PX -0.00011 0.00000 -0.00068 0.00000 0.00000 40 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 41 2PZ -0.00068 0.00000 -0.00011 0.00000 0.00000 42 3S -0.00253 0.00000 -0.00253 0.00000 -0.00002 43 3PX -0.00015 0.00000 -0.00648 0.00000 0.00000 44 3PY 0.00000 0.00062 0.00000 0.00000 -0.00012 45 3PZ -0.00648 0.00000 -0.00015 0.00000 -0.00012 21 22 23 24 25 21 2PX 0.79931 22 2PY 0.00000 0.79931 23 2PZ 0.00000 0.00000 0.79931 24 3S 0.00000 0.00000 0.00000 0.71357 25 3PX 0.27842 0.00000 0.00000 0.00000 0.39130 26 3PY 0.00000 0.27842 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.27842 0.00000 0.00000 28 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 -0.00002 -0.00012 30 2PX 0.00000 0.00000 0.00000 -0.00021 -0.00011 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 -0.00021 -0.00068 33 3S -0.00021 0.00000 -0.00021 -0.00053 -0.00253 34 3PX -0.00011 0.00000 -0.00068 -0.00253 -0.00015 35 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 36 3PZ -0.00068 0.00000 -0.00011 -0.00253 -0.00648 37 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 40 2PY 0.00000 0.00000 0.00000 -0.00021 0.00000 41 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 42 3S 0.00000 -0.00021 -0.00021 -0.00053 0.00000 43 3PX 0.00003 0.00000 0.00000 0.00000 0.00062 44 3PY 0.00000 -0.00011 -0.00068 -0.00253 0.00000 45 3PZ 0.00000 -0.00068 -0.00011 -0.00253 0.00000 26 27 28 29 30 26 3PY 0.39130 27 3PZ 0.00000 0.39130 28 4 F 1S 0.00000 0.00000 2.09462 29 2S 0.00000 -0.00012 -0.04608 0.51515 30 2PX 0.00000 -0.00068 0.00000 0.00000 0.79931 31 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 33 3S 0.00000 -0.00253 -0.05244 0.44981 0.00000 34 3PX 0.00000 -0.00648 0.00000 0.00000 0.27842 35 3PY 0.00062 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 37 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S -0.00012 -0.00012 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00011 -0.00068 0.00000 0.00000 0.00000 41 2PZ -0.00068 -0.00011 0.00000 0.00000 0.00000 42 3S -0.00253 -0.00253 0.00000 -0.00002 -0.00021 43 3PX 0.00000 0.00000 0.00000 -0.00012 -0.00011 44 3PY -0.00015 -0.00648 0.00000 -0.00012 -0.00068 45 3PZ -0.00648 -0.00015 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.79931 32 2PZ 0.00000 0.79931 33 3S 0.00000 0.00000 0.71357 34 3PX 0.00000 0.00000 0.00000 0.39130 35 3PY 0.27842 0.00000 0.00000 0.00000 0.39130 36 3PZ 0.00000 0.27842 0.00000 0.00000 0.00000 37 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 -0.00002 -0.00012 -0.00012 39 2PX 0.00000 0.00000 -0.00021 -0.00011 -0.00068 40 2PY 0.00000 0.00000 -0.00021 -0.00068 -0.00011 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00021 0.00000 -0.00053 -0.00253 -0.00253 43 3PX -0.00068 0.00000 -0.00253 -0.00015 -0.00648 44 3PY -0.00011 0.00000 -0.00253 -0.00648 -0.00015 45 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.39130 37 5 F 1S 0.00000 2.09462 38 2S 0.00000 -0.04608 0.51515 39 2PX 0.00000 0.00000 0.00000 0.79931 40 2PY 0.00000 0.00000 0.00000 0.00000 0.79931 41 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.05244 0.44981 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.27842 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.27842 45 3PZ 0.00062 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.79931 42 3S 0.00000 0.71357 43 3PX 0.00000 0.00000 0.39130 44 3PY 0.00000 0.00000 0.00000 0.39130 45 3PZ 0.27842 0.00000 0.00000 0.00000 0.39130 Gross orbital populations: 1 1 1 B 1S 1.99418 2 2S 0.53934 3 2PX 0.43201 4 2PY 0.43201 5 2PZ 0.43201 6 3S -0.00447 7 3PX 0.13161 8 3PY 0.13161 9 3PZ 0.13161 10 2 F 1S 1.99717 11 2S 0.91806 12 2PX 1.10754 13 2PY 1.10754 14 2PZ 1.10754 15 3S 1.04469 16 3PX 0.72083 17 3PY 0.72083 18 3PZ 0.72083 19 3 F 1S 1.99717 20 2S 0.91806 21 2PX 1.10754 22 2PY 1.10754 23 2PZ 1.10754 24 3S 1.04469 25 3PX 0.72083 26 3PY 0.72083 27 3PZ 0.72083 28 4 F 1S 1.99717 29 2S 0.91806 30 2PX 1.10754 31 2PY 1.10754 32 2PZ 1.10754 33 3S 1.04469 34 3PX 0.72083 35 3PY 0.72083 36 3PZ 0.72083 37 5 F 1S 1.99717 38 2S 0.91806 39 2PX 1.10754 40 2PY 1.10754 41 2PZ 1.10754 42 3S 1.04469 43 3PX 0.72083 44 3PY 0.72083 45 3PZ 0.72083 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.179761 0.260037 0.260037 0.260037 0.260037 2 F 0.260037 9.268288 -0.027768 -0.027768 -0.027768 3 F 0.260037 -0.027768 9.268288 -0.027768 -0.027768 4 F 0.260037 -0.027768 -0.027768 9.268288 -0.027768 5 F 0.260037 -0.027768 -0.027768 -0.027768 9.268288 Mulliken atomic charges: 1 1 B 0.780090 2 F -0.445022 3 F -0.445022 4 F -0.445022 5 F -0.445022 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.780090 2 F -0.445022 3 F -0.445022 4 F -0.445022 5 F -0.445022 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 B 1.759995 2 F -0.689999 3 F -0.689999 4 F -0.689999 5 F -0.689999 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.759995 2 F -0.689999 3 F -0.689999 4 F -0.689999 5 F -0.689999 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 333.8951 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= -30.8226 YY= -30.8226 ZZ= -30.8226 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -5.1155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.2409 YYYY= -104.2409 ZZZZ= -104.2409 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.2249 XXZZ= -37.2249 YYZZ= -37.2249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.759881967092D+02 E-N=-1.375444374219D+03 KE= 4.224762449121D+02 Symmetry A KE= 1.208421676843D+02 Symmetry B1 KE= 1.005446924093D+02 Symmetry B2 KE= 1.005446924093D+02 Symmetry B3 KE= 1.005446924093D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.431376 37.152173 2 (T2)--O -24.431304 37.156521 3 (T2)--O -24.431304 37.156521 4 (T2)--O -24.431304 37.156521 5 (A1)--O -6.667709 10.845582 6 (A1)--O -0.972855 3.480808 7 (T2)--O -0.918948 3.876502 8 (T2)--O -0.918948 3.876502 9 (T2)--O -0.918948 3.876502 10 (A1)--O -0.327469 2.894199 11 (T2)--O -0.267040 2.699339 12 (T2)--O -0.267040 2.699339 13 (T2)--O -0.267040 2.699339 14 (E)--O -0.178335 3.024161 15 (E)--O -0.178335 3.024161 16 (T2)--O -0.163224 3.155537 17 (T2)--O -0.163224 3.155537 18 (T2)--O -0.163224 3.155537 19 (T1)--O -0.132782 3.384447 20 (T1)--O -0.132782 3.384447 21 (T1)--O -0.132782 3.384447 22 (A1)--V 0.421335 2.682918 23 (T2)--V 0.462014 2.224516 24 (T2)--V 0.462014 2.224516 25 (T2)--V 0.462014 2.224516 26 (T2)--V 0.681319 2.430444 27 (T2)--V 0.681319 2.430444 28 (T2)--V 0.681319 2.430444 29 (A1)--V 0.733182 2.862512 30 (E)--V 1.318883 4.711761 31 (E)--V 1.318883 4.711761 32 (T2)--V 1.446841 4.688417 33 (T2)--V 1.446841 4.688417 34 (T2)--V 1.446841 4.688417 35 (A1)--V 1.466175 4.289411 36 (T1)--V 1.573258 4.790901 37 (T1)--V 1.573258 4.790901 38 (T1)--V 1.573258 4.790901 39 (T2)--V 1.771153 4.886096 40 (T2)--V 1.771153 4.886096 41 (T2)--V 1.771153 4.886096 42 (T2)--V 2.239837 5.570731 43 (T2)--V 2.239837 5.570731 44 (T2)--V 2.239837 5.570731 45 (A1)--V 2.655762 5.812590 Total kinetic energy from orbitals= 4.224762449122D+02 Exact polarizability: 11.450 0.000 11.450 0.000 0.000 11.450 Approx polarizability: 13.952 0.000 13.952 0.000 0.000 13.952 ******************************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: BF4- freq Storage needed: 6309 in NPA, 8269 in NBO ( 33554324 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 2.00000 -6.63040 2 B 1 S Val( 2S) 0.44837 0.22857 3 B 1 S Ryd( 3S) 0.00190 0.69087 4 B 1 px Val( 2p) 0.38569 0.30335 5 B 1 px Ryd( 3p) 0.02034 0.67108 6 B 1 py Val( 2p) 0.38569 0.30335 7 B 1 py Ryd( 3p) 0.02034 0.67108 8 B 1 pz Val( 2p) 0.38569 0.30335 9 B 1 pz Ryd( 3p) 0.02034 0.67108 10 F 2 S Cor( 1S) 1.99996 -24.15180 11 F 2 S Val( 2S) 1.88293 -1.07413 12 F 2 S Ryd( 3S) 0.00076 2.15519 13 F 2 px Val( 2p) 1.89953 -0.16360 14 F 2 px Ryd( 3p) 0.00022 1.58128 15 F 2 py Val( 2p) 1.89953 -0.16360 16 F 2 py Ryd( 3p) 0.00022 1.58128 17 F 2 pz Val( 2p) 1.89953 -0.16360 18 F 2 pz Ryd( 3p) 0.00022 1.58128 19 F 3 S Cor( 1S) 1.99996 -24.15180 20 F 3 S Val( 2S) 1.88293 -1.07413 21 F 3 S Ryd( 3S) 0.00076 2.15519 22 F 3 px Val( 2p) 1.89953 -0.16360 23 F 3 px Ryd( 3p) 0.00022 1.58128 24 F 3 py Val( 2p) 1.89953 -0.16360 25 F 3 py Ryd( 3p) 0.00022 1.58128 26 F 3 pz Val( 2p) 1.89953 -0.16360 27 F 3 pz Ryd( 3p) 0.00022 1.58128 28 F 4 S Cor( 1S) 1.99996 -24.15180 29 F 4 S Val( 2S) 1.88293 -1.07413 30 F 4 S Ryd( 3S) 0.00076 2.15519 31 F 4 px Val( 2p) 1.89953 -0.16360 32 F 4 px Ryd( 3p) 0.00022 1.58128 33 F 4 py Val( 2p) 1.89953 -0.16360 34 F 4 py Ryd( 3p) 0.00022 1.58128 35 F 4 pz Val( 2p) 1.89953 -0.16360 36 F 4 pz Ryd( 3p) 0.00022 1.58128 37 F 5 S Cor( 1S) 1.99996 -24.15180 38 F 5 S Val( 2S) 1.88293 -1.07413 39 F 5 S Ryd( 3S) 0.00076 2.15519 40 F 5 px Val( 2p) 1.89953 -0.16360 41 F 5 px Ryd( 3p) 0.00022 1.58128 42 F 5 py Val( 2p) 1.89953 -0.16360 43 F 5 py Ryd( 3p) 0.00022 1.58128 44 F 5 pz Val( 2p) 1.89953 -0.16360 45 F 5 pz Ryd( 3p) 0.00022 1.58128 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 1.33164 2.00000 1.60544 0.06293 3.66836 F 2 -0.58291 1.99996 7.58153 0.00143 9.58291 F 3 -0.58291 1.99996 7.58153 0.00143 9.58291 F 4 -0.58291 1.99996 7.58153 0.00143 9.58291 F 5 -0.58291 1.99996 7.58153 0.00143 9.58291 ======================================================================= * Total * -1.00000 9.99982 31.93155 0.06863 42.00000 Natural Population -------------------------------------------------------- Core 9.99982 ( 99.9982% of 10) Valence 31.93155 ( 99.7861% of 32) Natural Minimal Basis 41.93137 ( 99.8366% of 42) Natural Rydberg Basis 0.06863 ( 0.1634% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.45)2p( 1.16)3p( 0.06) F 2 [core]2S( 1.88)2p( 5.70) F 3 [core]2S( 1.88)2p( 5.70) F 4 [core]2S( 1.88)2p( 5.70) F 5 [core]2S( 1.88)2p( 5.70) 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 41.50101 0.49899 5 4 0 12 0 4 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99982 ( 99.998% of 10) Valence Lewis 31.50120 ( 98.441% of 32) ================== ============================ Total Lewis 41.50101 ( 98.812% of 42) ----------------------------------------------------- Valence non-Lewis 0.41617 ( 0.991% of 42) Rydberg non-Lewis 0.08281 ( 0.197% of 42) ================== ============================ Total non-Lewis 0.49899 ( 1.188% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99489) BD ( 1) B 1 - F 2 ( 15.53%) 0.3941* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 0.4966 0.0578 0.4966 0.0578 0.4966 0.0578 ( 84.47%) 0.9191* F 2 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 -0.4581 0.0029 -0.4581 0.0029 -0.4581 0.0029 2. (1.99489) BD ( 1) B 1 - F 3 ( 15.53%) 0.3941* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 -0.4966 -0.0578 -0.4966 -0.0578 0.4966 0.0578 ( 84.47%) 0.9191* F 3 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 0.4581 -0.0029 0.4581 -0.0029 -0.4581 0.0029 3. (1.99489) BD ( 1) B 1 - F 4 ( 15.53%) 0.3941* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 0.4966 0.0578 -0.4966 -0.0578 -0.4966 -0.0578 ( 84.47%) 0.9191* F 4 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 -0.4581 0.0029 0.4581 -0.0029 0.4581 -0.0029 4. (1.99489) BD ( 1) B 1 - F 5 ( 15.53%) 0.3941* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 -0.4966 -0.0578 0.4966 0.0578 -0.4966 -0.0578 ( 84.47%) 0.9191* F 5 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 0.4581 -0.0029 -0.4581 0.0029 0.4581 -0.0029 5. (2.00000) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 7. (1.99995) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 8. (1.99995) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 9. (1.99995) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 10. (1.98979) LP ( 1) F 2 s( 62.97%)p 0.59( 37.03%) -0.0002 0.7935 0.0038 0.3513 -0.0006 0.3513 -0.0006 0.3513 -0.0006 11. (1.94531) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5896 -0.0010 0.7839 0.0013 -0.1943 -0.0003 12. (1.94531) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5648 -0.0010 -0.2282 -0.0004 0.7930 0.0013 13. (1.98979) LP ( 1) F 3 s( 62.97%)p 0.59( 37.03%) -0.0002 0.7935 0.0038 -0.3513 0.0006 -0.3513 0.0006 0.3513 -0.0006 14. (1.94531) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5896 -0.0010 0.7839 0.0013 0.1943 0.0003 15. (1.94531) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5648 0.0010 0.2282 0.0004 0.7930 0.0013 16. (1.98979) LP ( 1) F 4 s( 62.97%)p 0.59( 37.03%) -0.0002 0.7935 0.0038 0.3513 -0.0006 -0.3513 0.0006 -0.3513 0.0006 17. (1.94531) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5896 0.0010 0.7839 0.0013 -0.1943 -0.0003 18. (1.94531) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5648 0.0010 -0.2282 -0.0004 0.7930 0.0013 19. (1.98979) LP ( 1) F 5 s( 62.97%)p 0.59( 37.03%) -0.0002 0.7935 0.0038 -0.3513 0.0006 0.3513 -0.0006 -0.3513 0.0006 20. (1.94531) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5896 0.0010 0.7839 0.0013 0.1943 0.0003 21. (1.94531) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5648 -0.0010 0.2282 0.0004 0.7930 0.0013 22. (0.02523) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.1156 0.9933 0.0000 0.0000 0.0000 0.0000 23. (0.02523) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1156 0.9933 0.0000 0.0000 24. (0.02523) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1156 0.9933 25. (0.00191) RY*( 4) B 1 s(100.00%) 0.0000 0.0046 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00096) RY*( 1) F 2 s( 70.10%)p 0.43( 29.90%) 0.0000 -0.0016 0.8373 -0.0013 0.3157 -0.0013 0.3157 -0.0013 0.3157 27. (0.00017) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0008 -0.4863 -0.0014 0.8112 0.0006 -0.3248 28. (0.00017) RY*( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0011 -0.6559 0.0002 -0.0932 -0.0013 0.7491 29. (0.00000) RY*( 4) F 2 s( 29.89%)p 2.35( 70.11%) 30. (0.00096) RY*( 1) F 3 s( 70.10%)p 0.43( 29.90%) 0.0000 -0.0016 0.8373 0.0013 -0.3157 0.0013 -0.3157 -0.0013 0.3157 31. (0.00017) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0008 -0.4863 -0.0014 0.8112 -0.0006 0.3248 32. (0.00017) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0011 0.6559 -0.0002 0.0932 -0.0013 0.7491 33. (0.00000) RY*( 4) F 3 s( 29.89%)p 2.35( 70.11%) 34. (0.00096) RY*( 1) F 4 s( 70.10%)p 0.43( 29.90%) 0.0000 -0.0016 0.8373 -0.0013 0.3157 0.0013 -0.3157 0.0013 -0.3157 35. (0.00017) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0008 0.4863 -0.0014 0.8112 0.0006 -0.3248 36. (0.00017) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0011 0.6559 0.0002 -0.0932 -0.0013 0.7491 37. (0.00000) RY*( 4) F 4 s( 29.89%)p 2.35( 70.11%) 38. (0.00096) RY*( 1) F 5 s( 70.10%)p 0.43( 29.90%) 0.0000 -0.0016 0.8373 0.0013 -0.3157 -0.0013 0.3157 0.0013 -0.3157 39. (0.00017) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0008 0.4863 -0.0014 0.8112 -0.0006 0.3248 40. (0.00017) RY*( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0011 -0.6559 -0.0002 0.0932 -0.0013 0.7491 41. (0.00000) RY*( 4) F 5 s( 29.89%)p 2.35( 70.11%) 42. (0.10404) BD*( 1) B 1 - F 2 ( 84.47%) 0.9191* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 0.4966 0.0578 0.4966 0.0578 0.4966 0.0578 ( 15.53%) -0.3941* F 2 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 -0.4581 0.0029 -0.4581 0.0029 -0.4581 0.0029 43. (0.10404) BD*( 1) B 1 - F 3 ( 84.47%) 0.9191* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 -0.4966 -0.0578 -0.4966 -0.0578 0.4966 0.0578 ( 15.53%) -0.3941* F 3 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 0.4581 -0.0029 0.4581 -0.0029 -0.4581 0.0029 44. (0.10404) BD*( 1) B 1 - F 4 ( 84.47%) 0.9191* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 0.4966 0.0578 -0.4966 -0.0578 -0.4966 -0.0578 ( 15.53%) -0.3941* F 4 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 -0.4581 0.0029 0.4581 -0.0029 0.4581 -0.0029 45. (0.10404) BD*( 1) B 1 - F 5 ( 84.47%) 0.9191* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 -0.4966 -0.0578 0.4966 0.0578 -0.4966 -0.0578 ( 15.53%) -0.3941* F 5 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 0.4581 -0.0029 -0.4581 0.0029 0.4581 -0.0029 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 ======================================================================================== 10. LP ( 1) F 2 -- -- 54.7 45.0 -- -- -- -- 11. LP ( 2) F 2 -- -- 101.2 126.9 -- -- -- -- 12. LP ( 3) F 2 -- -- 37.5 202.0 -- -- -- -- 13. LP ( 1) F 3 -- -- 54.7 225.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 78.8 126.9 -- -- -- -- 15. LP ( 3) F 3 -- -- 37.5 22.0 -- -- -- -- 16. LP ( 1) F 4 -- -- 125.3 315.0 -- -- -- -- 17. LP ( 2) F 4 -- -- 101.2 53.1 -- -- -- -- 18. LP ( 3) F 4 -- -- 37.5 338.0 -- -- -- -- 19. LP ( 1) F 5 -- -- 125.3 135.0 -- -- -- -- 20. LP ( 2) F 5 -- -- 78.8 53.1 -- -- -- -- 21. LP ( 3) F 5 -- -- 37.5 158.0 -- -- -- -- 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) B 1 - F 2 / 22. RY*( 1) B 1 0.55 1.40 0.025 1. BD ( 1) B 1 - F 2 / 23. RY*( 2) B 1 0.55 1.40 0.025 1. BD ( 1) B 1 - F 2 / 24. RY*( 3) B 1 0.55 1.40 0.025 1. BD ( 1) B 1 - F 2 / 43. BD*( 1) B 1 - F 3 0.80 1.24 0.029 1. BD ( 1) B 1 - F 2 / 44. BD*( 1) B 1 - F 4 0.80 1.24 0.029 1. BD ( 1) B 1 - F 2 / 45. BD*( 1) B 1 - F 5 0.80 1.24 0.029 2. BD ( 1) B 1 - F 3 / 22. RY*( 1) B 1 0.55 1.40 0.025 2. BD ( 1) B 1 - F 3 / 23. RY*( 2) B 1 0.55 1.40 0.025 2. BD ( 1) B 1 - F 3 / 24. RY*( 3) B 1 0.55 1.40 0.025 2. BD ( 1) B 1 - F 3 / 42. BD*( 1) B 1 - F 2 0.80 1.24 0.029 2. BD ( 1) B 1 - F 3 / 44. BD*( 1) B 1 - F 4 0.80 1.24 0.029 2. BD ( 1) B 1 - F 3 / 45. BD*( 1) B 1 - F 5 0.80 1.24 0.029 3. BD ( 1) B 1 - F 4 / 22. RY*( 1) B 1 0.55 1.40 0.025 3. BD ( 1) B 1 - F 4 / 23. RY*( 2) B 1 0.55 1.40 0.025 3. BD ( 1) B 1 - F 4 / 24. RY*( 3) B 1 0.55 1.40 0.025 3. BD ( 1) B 1 - F 4 / 42. BD*( 1) B 1 - F 2 0.80 1.24 0.029 3. BD ( 1) B 1 - F 4 / 43. BD*( 1) B 1 - F 3 0.80 1.24 0.029 3. BD ( 1) B 1 - F 4 / 45. BD*( 1) B 1 - F 5 0.80 1.24 0.029 4. BD ( 1) B 1 - F 5 / 22. RY*( 1) B 1 0.55 1.40 0.025 4. BD ( 1) B 1 - F 5 / 23. RY*( 2) B 1 0.55 1.40 0.025 4. BD ( 1) B 1 - F 5 / 24. RY*( 3) B 1 0.55 1.40 0.025 4. BD ( 1) B 1 - F 5 / 42. BD*( 1) B 1 - F 2 0.80 1.24 0.029 4. BD ( 1) B 1 - F 5 / 43. BD*( 1) B 1 - F 3 0.80 1.24 0.029 4. BD ( 1) B 1 - F 5 / 44. BD*( 1) B 1 - F 4 0.80 1.24 0.029 6. CR ( 1) F 2 / 22. RY*( 1) B 1 0.84 24.81 0.130 6. CR ( 1) F 2 / 23. RY*( 2) B 1 0.84 24.81 0.130 6. CR ( 1) F 2 / 24. RY*( 3) B 1 0.84 24.81 0.130 7. CR ( 1) F 3 / 22. RY*( 1) B 1 0.84 24.81 0.130 7. CR ( 1) F 3 / 23. RY*( 2) B 1 0.84 24.81 0.130 7. CR ( 1) F 3 / 24. RY*( 3) B 1 0.84 24.81 0.130 8. CR ( 1) F 4 / 22. RY*( 1) B 1 0.84 24.81 0.130 8. CR ( 1) F 4 / 23. RY*( 2) B 1 0.84 24.81 0.130 8. CR ( 1) F 4 / 24. RY*( 3) B 1 0.84 24.81 0.130 9. CR ( 1) F 5 / 22. RY*( 1) B 1 0.84 24.81 0.130 9. CR ( 1) F 5 / 23. RY*( 2) B 1 0.84 24.81 0.130 9. CR ( 1) F 5 / 24. RY*( 3) B 1 0.84 24.81 0.130 10. LP ( 1) F 2 / 22. RY*( 1) B 1 2.77 1.38 0.055 10. LP ( 1) F 2 / 23. RY*( 2) B 1 2.77 1.38 0.055 10. LP ( 1) F 2 / 24. RY*( 3) B 1 2.77 1.38 0.055 10. LP ( 1) F 2 / 25. RY*( 4) B 1 0.64 1.42 0.027 11. LP ( 2) F 2 / 23. RY*( 2) B 1 0.66 0.80 0.021 11. LP ( 2) F 2 / 43. BD*( 1) B 1 - F 3 0.77 0.65 0.020 11. LP ( 2) F 2 / 44. BD*( 1) B 1 - F 4 7.05 0.65 0.061 11. LP ( 2) F 2 / 45. BD*( 1) B 1 - F 5 12.46 0.65 0.081 12. LP ( 3) F 2 / 24. RY*( 3) B 1 0.67 0.80 0.021 12. LP ( 3) F 2 / 43. BD*( 1) B 1 - F 3 12.75 0.65 0.082 12. LP ( 3) F 2 / 44. BD*( 1) B 1 - F 4 6.47 0.65 0.059 12. LP ( 3) F 2 / 45. BD*( 1) B 1 - F 5 1.06 0.65 0.024 13. LP ( 1) F 3 / 22. RY*( 1) B 1 2.77 1.38 0.055 13. LP ( 1) F 3 / 23. RY*( 2) B 1 2.77 1.38 0.055 13. LP ( 1) F 3 / 24. RY*( 3) B 1 2.77 1.38 0.055 13. LP ( 1) F 3 / 25. RY*( 4) B 1 0.64 1.42 0.027 14. LP ( 2) F 3 / 23. RY*( 2) B 1 0.66 0.80 0.021 14. LP ( 2) F 3 / 42. BD*( 1) B 1 - F 2 0.77 0.65 0.020 14. LP ( 2) F 3 / 44. BD*( 1) B 1 - F 4 12.46 0.65 0.081 14. LP ( 2) F 3 / 45. BD*( 1) B 1 - F 5 7.05 0.65 0.061 15. LP ( 3) F 3 / 24. RY*( 3) B 1 0.67 0.80 0.021 15. LP ( 3) F 3 / 42. BD*( 1) B 1 - F 2 12.75 0.65 0.082 15. LP ( 3) F 3 / 44. BD*( 1) B 1 - F 4 1.06 0.65 0.024 15. LP ( 3) F 3 / 45. BD*( 1) B 1 - F 5 6.47 0.65 0.059 16. LP ( 1) F 4 / 22. RY*( 1) B 1 2.77 1.38 0.055 16. LP ( 1) F 4 / 23. RY*( 2) B 1 2.77 1.38 0.055 16. LP ( 1) F 4 / 24. RY*( 3) B 1 2.77 1.38 0.055 16. LP ( 1) F 4 / 25. RY*( 4) B 1 0.64 1.42 0.027 17. LP ( 2) F 4 / 23. RY*( 2) B 1 0.66 0.80 0.021 17. LP ( 2) F 4 / 42. BD*( 1) B 1 - F 2 7.05 0.65 0.061 17. LP ( 2) F 4 / 43. BD*( 1) B 1 - F 3 12.46 0.65 0.081 17. LP ( 2) F 4 / 45. BD*( 1) B 1 - F 5 0.77 0.65 0.020 18. LP ( 3) F 4 / 24. RY*( 3) B 1 0.67 0.80 0.021 18. LP ( 3) F 4 / 42. BD*( 1) B 1 - F 2 6.47 0.65 0.059 18. LP ( 3) F 4 / 43. BD*( 1) B 1 - F 3 1.06 0.65 0.024 18. LP ( 3) F 4 / 45. BD*( 1) B 1 - F 5 12.75 0.65 0.082 19. LP ( 1) F 5 / 22. RY*( 1) B 1 2.77 1.38 0.055 19. LP ( 1) F 5 / 23. RY*( 2) B 1 2.77 1.38 0.055 19. LP ( 1) F 5 / 24. RY*( 3) B 1 2.77 1.38 0.055 19. LP ( 1) F 5 / 25. RY*( 4) B 1 0.64 1.42 0.027 20. LP ( 2) F 5 / 23. RY*( 2) B 1 0.66 0.80 0.021 20. LP ( 2) F 5 / 42. BD*( 1) B 1 - F 2 12.46 0.65 0.081 20. LP ( 2) F 5 / 43. BD*( 1) B 1 - F 3 7.05 0.65 0.061 20. LP ( 2) F 5 / 44. BD*( 1) B 1 - F 4 0.77 0.65 0.020 21. LP ( 3) F 5 / 24. RY*( 3) B 1 0.67 0.80 0.021 21. LP ( 3) F 5 / 42. BD*( 1) B 1 - F 2 1.06 0.65 0.024 21. LP ( 3) F 5 / 43. BD*( 1) B 1 - F 3 6.47 0.65 0.059 21. LP ( 3) F 5 / 44. BD*( 1) B 1 - F 4 12.75 0.65 0.082 42. BD*( 1) B 1 - F 2 / 22. RY*( 1) B 1 0.90 0.15 0.041 42. BD*( 1) B 1 - F 2 / 23. RY*( 2) B 1 0.90 0.15 0.041 42. BD*( 1) B 1 - F 2 / 24. RY*( 3) B 1 0.90 0.15 0.041 42. BD*( 1) B 1 - F 2 / 25. RY*( 4) B 1 1.27 0.19 0.061 42. BD*( 1) B 1 - F 2 / 26. RY*( 1) F 2 1.13 1.73 0.172 43. BD*( 1) B 1 - F 3 / 22. RY*( 1) B 1 0.90 0.15 0.041 43. BD*( 1) B 1 - F 3 / 23. RY*( 2) B 1 0.90 0.15 0.041 43. BD*( 1) B 1 - F 3 / 24. RY*( 3) B 1 0.90 0.15 0.041 43. BD*( 1) B 1 - F 3 / 25. RY*( 4) B 1 1.27 0.19 0.061 43. BD*( 1) B 1 - F 3 / 30. RY*( 1) F 3 1.13 1.73 0.172 44. BD*( 1) B 1 - F 4 / 22. RY*( 1) B 1 0.90 0.15 0.041 44. BD*( 1) B 1 - F 4 / 23. RY*( 2) B 1 0.90 0.15 0.041 44. BD*( 1) B 1 - F 4 / 24. RY*( 3) B 1 0.90 0.15 0.041 44. BD*( 1) B 1 - F 4 / 25. RY*( 4) B 1 1.27 0.19 0.061 44. BD*( 1) B 1 - F 4 / 34. RY*( 1) F 4 1.13 1.73 0.172 45. BD*( 1) B 1 - F 5 / 22. RY*( 1) B 1 0.90 0.15 0.041 45. BD*( 1) B 1 - F 5 / 23. RY*( 2) B 1 0.90 0.15 0.041 45. BD*( 1) B 1 - F 5 / 24. RY*( 3) B 1 0.90 0.15 0.041 45. BD*( 1) B 1 - F 5 / 25. RY*( 4) B 1 1.27 0.19 0.061 45. BD*( 1) B 1 - F 5 / 38. RY*( 1) F 5 1.13 1.73 0.172 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BF4) 1. BD ( 1) B 1 - F 2 1.99489 -0.74315 43(g),44(g),45(g),22(g) 23(g),24(g) 2. BD ( 1) B 1 - F 3 1.99489 -0.74315 42(g),44(g),45(g),22(g) 23(g),24(g) 3. BD ( 1) B 1 - F 4 1.99489 -0.74315 42(g),43(g),45(g),22(g) 23(g),24(g) 4. BD ( 1) B 1 - F 5 1.99489 -0.74315 42(g),43(g),44(g),22(g) 23(g),24(g) 5. CR ( 1) B 1 2.00000 -6.63040 6. CR ( 1) F 2 1.99995 -24.15242 22(v),23(v),24(v) 7. CR ( 1) F 3 1.99995 -24.15242 22(v),23(v),24(v) 8. CR ( 1) F 4 1.99995 -24.15242 22(v),23(v),24(v) 9. CR ( 1) F 5 1.99995 -24.15242 22(v),23(v),24(v) 10. LP ( 1) F 2 1.98979 -0.72453 22(v),23(v),24(v),25(v) 11. LP ( 2) F 2 1.94531 -0.14961 45(v),44(v),43(v),23(v) 12. LP ( 3) F 2 1.94531 -0.14961 43(v),44(v),45(v),24(v) 13. LP ( 1) F 3 1.98979 -0.72453 22(v),23(v),24(v),25(v) 14. LP ( 2) F 3 1.94531 -0.14961 44(v),45(v),42(v),23(v) 15. LP ( 3) F 3 1.94531 -0.14961 42(v),45(v),44(v),24(v) 16. LP ( 1) F 4 1.98979 -0.72453 22(v),23(v),24(v),25(v) 17. LP ( 2) F 4 1.94531 -0.14961 43(v),42(v),45(v),23(v) 18. LP ( 3) F 4 1.94531 -0.14961 45(v),42(v),43(v),24(v) 19. LP ( 1) F 5 1.98979 -0.72453 22(v),23(v),24(v),25(v) 20. LP ( 2) F 5 1.94531 -0.14961 42(v),43(v),44(v),23(v) 21. LP ( 3) F 5 1.94531 -0.14961 44(v),43(v),42(v),24(v) 22. RY*( 1) B 1 0.02523 0.65360 23. RY*( 2) B 1 0.02523 0.65360 24. RY*( 3) B 1 0.02523 0.65360 25. RY*( 4) B 1 0.00191 0.69194 26. RY*( 1) F 2 0.00096 2.22700 27. RY*( 2) F 2 0.00017 1.55512 28. RY*( 3) F 2 0.00017 1.55512 29. RY*( 4) F 2 0.00000 1.56197 30. RY*( 1) F 3 0.00096 2.22700 31. RY*( 2) F 3 0.00017 1.55512 32. RY*( 3) F 3 0.00017 1.55512 33. RY*( 4) F 3 0.00000 1.56197 34. RY*( 1) F 4 0.00096 2.22700 35. RY*( 2) F 4 0.00017 1.55512 36. RY*( 3) F 4 0.00017 1.55512 37. RY*( 4) F 4 0.00000 1.56197 38. RY*( 1) F 5 0.00096 2.22700 39. RY*( 2) F 5 0.00017 1.55512 40. RY*( 3) F 5 0.00017 1.55512 41. RY*( 4) F 5 0.00000 1.56197 42. BD*( 1) B 1 - F 2 0.10404 0.49992 43(g),44(g),45(g),25(g) 26(g),22(g),23(g),24(g) 43. BD*( 1) B 1 - F 3 0.10404 0.49992 42(g),44(g),45(g),25(g) 30(g),22(g),23(g),24(g) 44. BD*( 1) B 1 - F 4 0.10404 0.49992 45(g),42(g),43(g),25(g) 34(g),22(g),23(g),24(g) 45. BD*( 1) B 1 - F 5 0.10404 0.49992 44(g),42(g),43(g),25(g) 38(g),22(g),23(g),24(g) ------------------------------- Total Lewis 41.50101 ( 98.8119%) Valence non-Lewis 0.41617 ( 0.9909%) Rydberg non-Lewis 0.08281 ( 0.1972%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0023 0.0023 0.0023 16.9687 16.9687 16.9687 Low frequencies --- 325.6912 325.6912 493.5146 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 E E T2 Frequencies -- 325.6912 325.6912 493.5146 Red. masses -- 18.9984 18.9984 17.9942 Frc consts -- 1.1874 1.1874 2.5822 IR Inten -- 0.0000 0.0000 8.5448 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.12 0.10 2 9 0.02 -0.36 0.34 0.41 -0.19 -0.22 0.16 0.38 0.39 3 9 -0.02 0.36 0.34 -0.41 0.19 -0.22 -0.04 0.18 -0.42 4 9 0.02 0.36 -0.34 0.41 0.19 0.22 -0.25 -0.21 -0.20 5 9 -0.02 -0.36 -0.34 -0.41 -0.19 0.22 -0.06 -0.41 0.17 4 5 6 T2 T2 A1 Frequencies -- 493.5146 493.5146 733.2448 Red. masses -- 17.9942 17.9942 18.9984 Frc consts -- 2.5822 2.5822 6.0182 IR Inten -- 8.5448 8.5448 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.16 0.26 0.18 0.02 0.21 -0.29 0.00 0.00 0.00 2 9 0.43 -0.02 0.07 -0.08 -0.28 0.25 0.29 0.29 0.29 3 9 0.10 -0.35 -0.13 0.46 0.25 -0.17 -0.29 -0.29 0.29 4 9 -0.39 0.27 0.36 0.07 -0.31 0.22 0.29 -0.29 -0.29 5 9 -0.06 -0.06 -0.41 -0.46 0.22 -0.13 -0.29 0.29 -0.29 7 8 9 T2 T2 T2 Frequencies -- 1140.4489 1140.4489 1140.4489 Red. masses -- 12.0393 12.0393 12.0393 Frc consts -- 9.2258 9.2258 9.2258 IR Inten -- 360.3354 360.3354 360.3354 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.74 -0.57 -0.30 0.54 0.70 0.88 0.18 0.25 2 9 -0.02 -0.06 0.02 -0.07 -0.11 -0.12 -0.17 -0.13 -0.13 3 9 -0.12 -0.16 0.15 0.06 0.01 -0.08 -0.12 -0.08 0.06 4 9 0.01 -0.06 0.02 0.15 -0.17 -0.18 -0.09 0.03 0.03 5 9 0.12 -0.16 0.15 0.03 -0.04 -0.03 -0.13 0.08 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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: 87.00292 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 373.13934 373.13934 373.13934 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.23212 0.23212 0.23212 Rotational constants (GHZ): 4.83664 4.83664 4.83664 Zero-point vibrational energy 37601.7 (Joules/Mol) 8.98703 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 468.60 468.60 710.06 710.06 710.06 (Kelvin) 1054.97 1640.85 1640.85 1640.85 Zero-point correction= 0.014322 (Hartree/Particle) Thermal correction to Energy= 0.018783 Thermal correction to Enthalpy= 0.019727 Thermal correction to Gibbs Free Energy= -0.011078 Sum of electronic and zero-point Energies= -424.419747 Sum of electronic and thermal Energies= -424.415286 Sum of electronic and thermal Enthalpies= -424.414342 Sum of electronic and thermal Free Energies= -424.445146 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.786 14.511 64.834 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.303 Rotational 0.889 2.981 20.517 Vibrational 10.009 8.550 5.014 Vibration 1 0.710 1.624 1.281 Vibration 2 0.710 1.624 1.281 Vibration 3 0.849 1.264 0.675 Vibration 4 0.849 1.264 0.675 Vibration 5 0.849 1.264 0.675 Q Log10(Q) Ln(Q) Total Bot 0.124557D+06 5.095367 11.732517 Total V=0 0.481833D+12 11.682897 26.900864 Vib (Bot) 0.574301D-06 -6.240860 -14.370112 Vib (Bot) 1 0.575204D+00 -0.240178 -0.553030 Vib (Bot) 2 0.575204D+00 -0.240178 -0.553030 Vib (Bot) 3 0.334938D+00 -0.475036 -1.093810 Vib (Bot) 4 0.334938D+00 -0.475036 -1.093810 Vib (Bot) 5 0.334938D+00 -0.475036 -1.093810 Vib (V=0) 0.222162D+01 0.346669 0.798235 Vib (V=0) 1 0.126214D+01 0.101108 0.232810 Vib (V=0) 2 0.126214D+01 0.101108 0.232810 Vib (V=0) 3 0.110182D+01 0.042109 0.096960 Vib (V=0) 4 0.110182D+01 0.042109 0.096960 Vib (V=0) 5 0.110182D+01 0.042109 0.096960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.318974D+08 7.503756 17.278037 Rotational 0.679942D+04 3.832472 8.824592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 9 0.000000172 0.000000172 0.000000172 3 9 -0.000000172 -0.000000172 0.000000172 4 9 0.000000172 -0.000000172 -0.000000172 5 9 -0.000000172 0.000000172 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000172 RMS 0.000000154 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 0.43944 Y1 0.00000 0.43944 Z1 0.00000 0.00000 0.43944 X2 -0.10986 -0.05417 -0.05417 0.13295 Y2 -0.05417 -0.10986 -0.05417 0.08317 0.13295 Z2 -0.05417 -0.05417 -0.10986 0.08317 0.08317 X3 -0.10986 -0.05417 0.05417 -0.01746 -0.02900 Y3 -0.05417 -0.10986 0.05417 -0.02900 -0.01746 Z3 0.05417 0.05417 -0.10986 -0.00437 -0.00437 X4 -0.10986 0.05417 0.05417 0.01183 -0.00437 Y4 0.05417 -0.10986 -0.05417 0.00437 -0.01746 Z4 0.05417 -0.05417 -0.10986 0.00437 -0.02900 X5 -0.10986 0.05417 -0.05417 -0.01746 0.00437 Y5 0.05417 -0.10986 0.05417 -0.00437 0.01183 Z5 -0.05417 0.05417 -0.10986 -0.02900 0.00437 Z2 X3 Y3 Z3 X4 Z2 0.13295 X3 0.00437 0.13295 Y3 0.00437 0.08317 0.13295 Z3 0.01183 -0.08317 -0.08317 0.13295 X4 -0.00437 -0.01746 0.00437 0.02900 0.13295 Y4 -0.02900 -0.00437 0.01183 0.00437 -0.08317 Z4 -0.01746 0.02900 -0.00437 -0.01746 -0.08317 X5 -0.02900 0.01183 -0.00437 0.00437 -0.01746 Y5 -0.00437 0.00437 -0.01746 0.02900 0.02900 Z5 -0.01746 -0.00437 0.02900 -0.01746 0.00437 Y4 Z4 X5 Y5 Z5 Y4 0.13295 Z4 0.08317 0.13295 X5 0.02900 -0.00437 0.13295 Y5 -0.01746 0.00437 -0.08317 0.13295 Z5 -0.00437 0.01183 0.08317 -0.08317 0.13295 ITU= 0 Eigenvalues --- 0.07626 0.07626 0.16524 0.16524 0.16524 Eigenvalues --- 0.38655 0.61983 0.61983 0.61983 Angle between quadratic step and forces= 90.00 degrees. ClnCor: largest displacement from symmetrization is 3.11D-13 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. 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 1.56687 0.00000 0.00000 0.00000 0.00000 1.56687 Y2 1.56687 0.00000 0.00000 0.00000 0.00000 1.56687 Z2 1.56687 0.00000 0.00000 0.00000 0.00000 1.56687 X3 -1.56687 0.00000 0.00000 0.00000 0.00000 -1.56687 Y3 -1.56687 0.00000 0.00000 0.00000 0.00000 -1.56687 Z3 1.56687 0.00000 0.00000 0.00000 0.00000 1.56687 X4 1.56687 0.00000 0.00000 0.00000 0.00000 1.56687 Y4 -1.56687 0.00000 0.00000 0.00000 0.00000 -1.56687 Z4 -1.56687 0.00000 0.00000 0.00000 0.00000 -1.56687 X5 -1.56687 0.00000 0.00000 0.00000 0.00000 -1.56687 Y5 1.56687 0.00000 0.00000 0.00000 0.00000 1.56687 Z5 -1.56687 0.00000 0.00000 0.00000 0.00000 -1.56687 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.571722D-13 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP26|Freq|RB3LYP|6-31G|B1F4(1-)|BW08|11-Mar-2011|0||# f req b3lyp/6-31g geom=connectivity pop=(full,nbo)||BF4- freq||-1,1|B,0. ,0.,0.|F,0.82915,0.82915,0.82915|F,-0.82915,-0.82915,0.82915|F,0.82915 ,-0.82915,-0.82915|F,-0.82915,0.82915,-0.82915||Version=IA32W-G09RevB. 01|State=1-A1|HF=-424.4340687|RMSD=4.578e-009|RMSF=1.535e-007|ZeroPoin t=0.0143217|Thermal=0.0187829|Dipole=0.,0.,0.|DipoleDeriv=1.7599947,0. ,0.,0.,1.7599947,0.,0.,0.,1.7599947,-0.6899987,-0.1402185,-0.1402185,- 0.1402185,-0.6899987,-0.1402185,-0.1402185,-0.1402185,-0.6899987,-0.68 99987,-0.1402185,0.1402185,-0.1402185,-0.6899987,0.1402185,0.1402185,0 .1402185,-0.6899987,-0.6899987,0.1402185,0.1402185,0.1402185,-0.689998 7,-0.1402185,0.1402185,-0.1402185,-0.6899987,-0.6899987,0.1402185,-0.1 402185,0.1402185,-0.6899987,0.1402185,-0.1402185,0.1402185,-0.6899987| Polar=11.4498326,0.,11.4498326,0.,0.,11.4498326|PG=TD [O(B1),4C3(F1)]| NImag=0||0.43944261,0.,0.43944261,0.,0.,0.43944261,-0.10986065,-0.0541 6800,-0.05416800,0.13294543,-0.05416800,-0.10986065,-0.05416800,0.0831 6796,0.13294543,-0.05416800,-0.05416800,-0.10986065,0.08316796,0.08316 796,0.13294543,-0.10986065,-0.05416800,0.05416800,-0.01745809,-0.02899 996,0.00436954,0.13294543,-0.05416800,-0.10986065,0.05416800,-0.028999 96,-0.01745809,0.00436954,0.08316796,0.13294543,0.05416800,0.05416800, -0.10986065,-0.00436954,-0.00436954,0.01183142,-0.08316796,-0.08316796 ,0.13294543,-0.10986065,0.05416800,0.05416800,0.01183142,-0.00436954,- 0.00436954,-0.01745809,0.00436954,0.02899996,0.13294543,0.05416800,-0. 10986065,-0.05416800,0.00436954,-0.01745809,-0.02899996,-0.00436954,0. 01183142,0.00436954,-0.08316796,0.13294543,0.05416800,-0.05416800,-0.1 0986065,0.00436954,-0.02899996,-0.01745809,0.02899996,-0.00436954,-0.0 1745809,-0.08316796,0.08316796,0.13294543,-0.10986065,0.05416800,-0.05 416800,-0.01745809,0.00436954,-0.02899996,0.01183142,-0.00436954,0.004 36954,-0.01745809,0.02899996,-0.00436954,0.13294543,0.05416800,-0.1098 6065,0.05416800,-0.00436954,0.01183142,-0.00436954,0.00436954,-0.01745 809,0.02899996,0.02899996,-0.01745809,0.00436954,-0.08316796,0.1329454 3,-0.05416800,0.05416800,-0.10986065,-0.02899996,0.00436954,-0.0174580 9,-0.00436954,0.02899996,-0.01745809,0.00436954,-0.00436954,0.01183142 ,0.08316796,-0.08316796,0.13294543||0.,0.,0.,-0.00000017,-0.00000017,- 0.00000017,0.00000017,0.00000017,-0.00000017,-0.00000017,0.00000017,0. 00000017,0.00000017,-0.00000017,0.00000017|||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 19:11:59 2011.