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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 C.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: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ec1210\Desktop\Molecular analysis\Borazine\BorazineFrequen cyfull.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ Borazine Frequency ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -2.29142 1.32295 0. H -2.0951 -1.20961 0. H 0. -2.6459 0. H 2.0951 -1.20961 0. H 2.29142 1.32295 0. H 0. 2.41921 0. N 0. 1.40947 0. N -1.22063 -0.70473 0. N 1.22063 -0.70473 0. B -1.25657 0.72548 0. B 0. -1.45096 0. B 1.25657 0.72548 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 1 0 -2.291416 1.322949 0.000000 2 1 0 -2.095100 -1.209607 0.000000 3 1 0 0.000000 -2.645899 0.000000 4 1 0 2.095100 -1.209607 0.000000 5 1 0 2.291416 1.322949 0.000000 6 1 0 0.000000 2.419213 0.000000 7 7 0 0.000000 1.409467 0.000000 8 7 0 -1.220634 -0.704734 0.000000 9 7 0 1.220634 -0.704734 0.000000 10 5 0 -1.256570 0.725481 0.000000 11 5 0 0.000000 -1.450963 0.000000 12 5 0 1.256570 0.725481 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540154 0.000000 3 H 4.582831 2.540153 0.000000 4 H 5.065112 4.190200 2.540153 0.000000 5 H 4.582832 5.065112 4.582831 2.540154 0.000000 6 H 2.540154 4.190200 5.065112 4.190200 2.540154 7 N 2.293049 3.353952 4.055366 3.353952 2.293049 8 N 2.293049 1.009746 2.293048 3.353951 4.055366 9 N 4.055366 3.353951 2.293048 1.009746 2.293049 10 B 1.194937 2.108957 3.597940 3.870175 3.597940 11 B 3.597940 2.108956 1.194936 2.108956 3.597940 12 B 3.597940 3.870175 3.597940 2.108957 1.194937 6 7 8 9 10 6 H 0.000000 7 N 1.009746 0.000000 8 N 3.353952 2.441269 0.000000 9 N 3.353952 2.441269 2.441268 0.000000 10 B 2.108956 1.430666 1.430666 2.860429 0.000000 11 B 3.870176 2.860430 1.430666 1.430666 2.513141 12 B 2.108956 1.430666 2.860429 1.430666 2.513140 11 12 11 B 0.000000 12 B 2.513141 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.291416 1.322950 0.000000 2 1 0 2.095100 -1.209607 0.000000 3 1 0 0.000000 -2.645899 0.000000 4 1 0 -2.095100 -1.209607 0.000000 5 1 0 -2.291416 1.322950 0.000000 6 1 0 0.000000 2.419213 0.000000 7 7 0 0.000000 1.409467 0.000000 8 7 0 1.220635 -0.704734 0.000000 9 7 0 -1.220635 -0.704734 0.000000 10 5 0 1.256570 0.725481 0.000000 11 5 0 0.000000 -1.450962 0.000000 12 5 0 -1.256570 0.725481 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684618 5.2684618 2.6342309 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7437340680 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 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') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1') (A1") (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (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=27463066. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587591 A.U. after 12 cycles Convg = 0.1704D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 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=27182011. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.02D+00 6.54D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.06D-01 1.38D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.59D-02 1.81D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.67D-04 2.32D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 7.43D-07 1.28D-04. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.33D-09 8.29D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 2.51D-12 2.83D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.01D-15 1.32D-08. Inverted reduced A of dimension 103 with in-core refinement. Isotropic polarizability for W= 0.000000 50.84 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28705 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42109 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55304 0.55304 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88028 0.88503 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31038 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49853 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98912 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49618 2.49618 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71120 2.71120 2.73525 2.90053 2.90053 Alpha virt. eigenvalues -- 2.90131 3.11326 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44218 3.44218 3.56573 3.62914 3.62914 Alpha virt. eigenvalues -- 4.02031 4.16619 4.16619 4.31309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779573 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455301 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779573 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455301 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779573 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455301 7 N -0.037324 0.002242 -0.000062 0.002242 -0.037324 0.356184 8 N -0.037324 0.356184 -0.037324 0.002242 -0.000062 0.002242 9 N -0.000062 0.002242 -0.037324 0.356184 -0.037324 0.002242 10 B 0.383120 -0.030043 0.002906 0.000832 0.002906 -0.030043 11 B 0.002906 -0.030043 0.383120 -0.030043 0.002906 0.000832 12 B 0.002906 0.000832 0.002906 -0.030043 0.383120 -0.030043 7 8 9 10 11 12 1 H -0.037324 -0.037324 -0.000062 0.383120 0.002906 0.002906 2 H 0.002242 0.356184 0.002242 -0.030043 -0.030043 0.000832 3 H -0.000062 -0.037324 -0.037324 0.002906 0.383120 0.002906 4 H 0.002242 0.002242 0.356184 0.000832 -0.030043 -0.030043 5 H -0.037324 -0.000062 -0.037324 0.002906 0.002906 0.383120 6 H 0.356184 0.002242 0.002242 -0.030043 0.000832 -0.030043 7 N 6.335037 -0.026660 -0.026660 0.460183 -0.017035 0.460183 8 N -0.026660 6.335037 -0.026660 0.460183 0.460183 -0.017035 9 N -0.026660 -0.026660 6.335037 -0.017035 0.460183 0.460183 10 B 0.460183 0.460183 -0.017035 3.477677 -0.009017 -0.009017 11 B -0.017035 0.460183 0.460183 -0.009017 3.477677 -0.009017 12 B 0.460183 -0.017035 0.460183 -0.009017 -0.009017 3.477677 Mulliken atomic charges: 1 1 H -0.086719 2 H 0.250381 3 H -0.086719 4 H 0.250381 5 H -0.086719 6 H 0.250381 7 N -0.471008 8 N -0.471008 9 N -0.471008 10 B 0.307346 11 B 0.307346 12 B 0.307346 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220627 8 N -0.220627 9 N -0.220627 10 B 0.220627 11 B 0.220627 12 B 0.220627 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.206399 2 H 0.188868 3 H -0.206393 4 H 0.188868 5 H -0.206399 6 H 0.188877 7 N -0.820474 8 N -0.820428 9 N -0.820428 10 B 0.837938 11 B 0.837932 12 B 0.837938 Sum of APT charges= -0.00010 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.631597 8 N -0.631560 9 N -0.631560 10 B 0.631539 11 B 0.631539 12 B 0.631539 Sum of APT charges= -0.00010 Electronic spatial extent (au): = 476.2595 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= -33.2434 YY= -33.2434 ZZ= -36.8215 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1927 ZZ= -2.3854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3914 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3914 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8708 YYYY= -303.8708 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7551 YYZZ= -61.7551 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977437340680D+02 E-N=-9.594898770888D+02 KE= 2.403796820786D+02 Symmetry A1 KE= 1.512550017666D+02 Symmetry A2 KE= 2.950903968399D+00 Symmetry B1 KE= 8.093664013495D+01 Symmetry B2 KE= 5.237136208610D+00 Exact polarizability: 62.446 0.000 62.444 0.000 0.000 27.639 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.289 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 --- -7.0091 -6.8439 -6.3974 -0.0106 0.0490 0.1522 Low frequencies --- 289.2333 289.2413 403.8327 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" A2" Frequencies -- 289.2333 289.2413 403.8327 Red. masses -- 2.9260 2.9261 1.9253 Frc consts -- 0.1442 0.1442 0.1850 IR Inten -- 0.0000 0.0000 23.7833 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.12 0.00 0.00 0.69 0.00 0.00 -0.53 2 1 0.00 0.00 0.25 0.00 0.00 -0.09 0.00 0.00 -0.16 3 1 0.00 0.00 -0.53 0.00 0.00 -0.45 0.00 0.00 -0.53 4 1 0.00 0.00 -0.05 0.00 0.00 0.27 0.00 0.00 -0.16 5 1 0.00 0.00 0.65 0.00 0.00 -0.24 0.00 0.00 -0.53 6 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 -0.16 7 7 0.00 0.00 -0.19 0.00 0.00 -0.16 0.00 0.00 0.13 8 7 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 0.13 9 7 0.00 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 0.13 10 5 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 -0.10 11 5 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 -0.10 12 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 -0.10 4 5 6 E' E' E" Frequencies -- 524.8720 524.8745 708.8669 Red. masses -- 6.4527 6.4527 1.1572 Frc consts -- 1.0474 1.0474 0.3426 IR Inten -- 0.6375 0.6379 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.20 0.00 -0.30 -0.20 0.00 0.00 0.00 0.09 2 1 -0.25 0.23 0.00 0.21 0.06 0.00 0.00 0.00 0.77 3 1 0.14 -0.29 0.00 -0.21 -0.20 0.00 0.00 0.00 0.04 4 1 -0.12 0.14 0.00 0.30 0.19 0.00 0.00 0.00 -0.56 5 1 0.23 -0.25 0.00 -0.25 -0.12 0.00 0.00 0.00 -0.13 6 1 -0.10 0.30 0.00 0.15 0.21 0.00 0.00 0.00 -0.21 7 7 0.10 0.30 0.00 -0.15 0.21 0.00 0.00 0.00 0.02 8 7 -0.32 0.10 0.00 0.05 -0.22 0.00 0.00 0.00 -0.07 9 7 0.06 -0.17 0.00 0.32 0.17 0.00 0.00 0.00 0.05 10 5 -0.04 0.13 0.00 -0.32 -0.17 0.00 0.00 0.00 -0.04 11 5 -0.07 -0.30 0.00 0.11 -0.21 0.00 0.00 0.00 -0.01 12 5 0.31 -0.12 0.00 -0.07 0.18 0.00 0.00 0.00 0.05 7 8 9 E" A2" A1' Frequencies -- 708.9066 731.2157 864.4125 Red. masses -- 1.1572 1.2618 7.4067 Frc consts -- 0.3426 0.3975 3.2607 IR Inten -- 0.0000 60.1971 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.10 0.00 0.00 0.08 0.02 0.01 0.00 2 1 0.00 0.00 -0.20 0.00 0.00 0.56 0.36 -0.21 0.00 3 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 4 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 5 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 6 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 9 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 10 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 12 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 10 11 12 E" E" A2" Frequencies -- 927.5852 927.5857 936.7919 Red. masses -- 1.4797 1.4797 1.4560 Frc consts -- 0.7501 0.7501 0.7528 IR Inten -- 0.0000 0.0000 235.6664 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.62 0.00 0.00 -0.47 0.00 0.00 0.49 2 1 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 -0.27 3 1 0.00 0.00 -0.09 0.00 0.00 0.77 0.00 0.00 0.49 4 1 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.27 5 1 0.00 0.00 0.71 0.00 0.00 -0.30 0.00 0.00 0.49 6 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.27 7 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 8 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 9 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 10 5 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 11 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 12 5 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.5492 944.5559 944.9002 Red. masses -- 1.6475 1.6474 5.7230 Frc consts -- 0.8660 0.8660 3.0105 IR Inten -- 0.0043 0.0044 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.30 0.00 0.22 -0.54 0.00 0.37 0.21 0.00 2 1 0.17 0.27 0.00 -0.07 0.07 0.00 0.01 -0.01 0.00 3 1 0.29 -0.13 0.00 0.64 0.06 0.00 0.00 -0.42 0.00 4 1 -0.16 0.12 0.00 0.08 -0.26 0.00 -0.01 -0.01 0.00 5 1 0.36 0.60 0.00 -0.08 0.13 0.00 -0.37 0.20 0.00 6 1 0.13 -0.09 0.00 0.29 0.04 0.00 0.00 0.01 0.00 7 7 0.02 -0.08 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 8 7 0.03 0.04 0.00 -0.07 0.05 0.00 -0.01 0.00 0.00 9 7 -0.08 -0.01 0.00 -0.02 -0.06 0.00 0.01 0.00 0.00 10 5 -0.12 0.00 0.00 -0.02 -0.12 0.00 0.34 0.20 0.00 11 5 0.05 -0.12 0.00 0.10 0.05 0.00 0.00 -0.39 0.00 12 5 0.06 0.09 0.00 -0.11 0.07 0.00 -0.34 0.20 0.00 16 17 18 A2' E' E' Frequencies -- 1051.9339 1080.6376 1080.6426 Red. masses -- 1.0305 1.2593 1.2593 Frc consts -- 0.6719 0.8664 0.8664 IR Inten -- 0.0000 0.1982 0.1985 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.43 0.00 -0.17 0.21 0.00 0.20 -0.40 0.00 2 1 -0.15 -0.26 0.00 0.12 0.27 0.00 0.29 0.46 0.00 3 1 0.49 0.00 0.00 -0.52 0.00 0.00 -0.02 -0.05 0.00 4 1 -0.15 0.26 0.00 0.14 -0.30 0.00 -0.28 0.44 0.00 5 1 -0.25 -0.43 0.00 -0.16 -0.19 0.00 -0.21 -0.41 0.00 6 1 0.30 0.00 0.00 0.62 0.00 0.00 0.02 -0.04 0.00 7 7 0.02 0.00 0.00 0.10 0.00 0.00 0.00 -0.04 0.00 8 7 -0.01 -0.02 0.00 0.00 0.05 0.00 0.06 0.06 0.00 9 7 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.06 0.06 0.00 10 5 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.01 -0.03 0.00 11 5 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 12 5 0.00 0.01 0.00 -0.05 0.01 0.00 0.01 -0.03 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.2698 1314.0134 1400.1418 Red. masses -- 4.3436 1.4682 1.9467 Frc consts -- 3.9685 1.4936 2.2485 IR Inten -- 0.0000 0.0000 10.7967 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.25 0.00 0.12 -0.21 0.00 0.18 -0.13 0.00 2 1 0.19 0.33 0.00 -0.26 -0.44 0.00 0.23 0.26 0.00 3 1 0.29 0.00 0.00 -0.25 0.00 0.00 0.46 0.01 0.00 4 1 0.19 -0.33 0.00 -0.26 0.44 0.00 0.20 -0.19 0.00 5 1 -0.14 -0.25 0.00 0.12 0.21 0.00 0.20 0.18 0.00 6 1 -0.38 0.00 0.00 0.51 0.00 0.00 0.61 0.01 0.00 7 7 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.01 0.00 8 7 0.07 0.13 0.00 0.05 0.09 0.00 0.04 -0.07 0.00 9 7 0.07 -0.13 0.00 0.05 -0.09 0.00 0.05 0.06 0.00 10 5 0.14 -0.25 0.00 0.01 -0.01 0.00 0.01 0.11 0.00 11 5 -0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 12 5 0.14 0.25 0.00 0.01 0.01 0.00 0.00 -0.13 0.00 22 23 24 E' E' E' Frequencies -- 1400.1572 1492.1567 1492.1585 Red. masses -- 1.9467 4.2332 4.2331 Frc consts -- 2.2486 5.5532 5.5532 IR Inten -- 10.7835 494.0422 494.0594 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.38 0.00 -0.21 0.05 0.00 0.00 -0.23 0.00 2 1 -0.21 -0.46 0.00 -0.31 -0.52 0.00 0.05 -0.10 0.00 3 1 0.03 -0.10 0.00 0.10 -0.18 0.00 0.23 0.08 0.00 4 1 0.24 -0.49 0.00 0.24 -0.27 0.00 -0.20 0.45 0.00 5 1 -0.14 -0.36 0.00 0.14 0.20 0.00 -0.16 0.12 0.00 6 1 0.04 -0.09 0.00 -0.25 0.08 0.00 -0.56 -0.04 0.00 7 7 0.00 -0.08 0.00 0.11 0.09 0.00 0.26 -0.04 0.00 8 7 0.07 0.03 0.00 0.13 0.25 0.00 0.10 -0.02 0.00 9 7 -0.06 0.04 0.00 -0.02 0.18 0.00 0.16 -0.17 0.00 10 5 -0.12 0.14 0.00 -0.04 -0.20 0.00 -0.19 0.13 0.00 11 5 -0.01 -0.08 0.00 -0.11 -0.16 0.00 -0.24 0.07 0.00 12 5 0.12 0.13 0.00 -0.12 -0.24 0.00 -0.16 0.06 0.00 25 26 27 E' E' A1' Frequencies -- 2641.0467 2641.0486 2650.9678 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5152 4.5152 4.5585 IR Inten -- 283.6194 283.5524 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 2 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 3 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 4 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 11 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 12 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 28 29 30 A1' E' E' Frequencies -- 3641.1783 3642.9986 3642.9996 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4115 8.4145 8.4145 IR Inten -- 0.0000 39.6916 39.6805 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.19 0.11 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.49 0.28 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.58 0.00 0.00 -0.20 0.00 0.00 0.79 0.00 7 7 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 8 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 9 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55562 342.55562 685.11124 X 0.63787 0.77014 0.00000 Y 0.77014 -0.63787 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25285 0.25285 0.12642 Rotational constants (GHZ): 5.26846 5.26846 2.63423 Zero-point vibrational energy 245765.4 (Joules/Mol) 58.73935 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.14 416.15 581.02 755.17 755.18 (Kelvin) 1019.90 1019.96 1052.05 1243.70 1334.59 1334.59 1347.83 1358.99 1359.00 1359.50 1513.50 1554.79 1554.80 1791.66 1890.57 2014.49 2014.51 2146.88 2146.88 3799.87 3799.88 3814.15 5238.84 5241.46 5241.46 Zero-point correction= 0.093607 (Hartree/Particle) Thermal correction to Energy= 0.098821 Thermal correction to Enthalpy= 0.099765 Thermal correction to Gibbs Free Energy= 0.067171 Sum of electronic and zero-point Energies= -242.590980 Sum of electronic and thermal Energies= -242.585767 Sum of electronic and thermal Enthalpies= -242.584823 Sum of electronic and thermal Free Energies= -242.617417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.011 20.455 68.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.234 14.493 7.179 Vibration 1 0.686 1.694 1.478 Vibration 2 0.686 1.694 1.478 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.126960D-30 -30.896332 -71.141434 Total V=0 0.144497D+13 12.159860 27.999113 Vib (Bot) 0.261518D-42 -42.582498 -98.049825 Vib (Bot) 1 0.661449D+00 -0.179503 -0.413322 Vib (Bot) 2 0.661428D+00 -0.179517 -0.413354 Vib (Bot) 3 0.440120D+00 -0.356429 -0.820707 Vib (Bot) 4 0.306154D+00 -0.514060 -1.183667 Vib (Bot) 5 0.306152D+00 -0.514063 -1.183674 Vib (V=0) 0.297642D+01 0.473695 1.090722 Vib (V=0) 1 0.132917D+01 0.123579 0.284551 Vib (V=0) 2 0.132915D+01 0.123574 0.284539 Vib (V=0) 3 0.116611D+01 0.066740 0.153676 Vib (V=0) 4 0.108629D+01 0.035944 0.082764 Vib (V=0) 5 0.108628D+01 0.035943 0.082763 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169164D+05 4.228307 9.736036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000076465 0.000044147 0.000000000 2 1 0.000030015 0.000017329 0.000000000 3 1 0.000000000 -0.000088294 0.000000000 4 1 -0.000030015 0.000017329 0.000000000 5 1 0.000076465 0.000044147 0.000000000 6 1 0.000000000 -0.000034659 0.000000000 7 7 0.000000000 0.000017912 0.000000000 8 7 -0.000015512 -0.000008956 0.000000000 9 7 0.000015512 -0.000008956 0.000000000 10 5 0.000176388 -0.000101838 0.000000000 11 5 0.000000000 0.000203675 0.000000000 12 5 -0.000176388 -0.000101838 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203675 RMS 0.000065065 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. ITU= 0 Eigenvalues --- 0.00860 0.00860 0.01374 0.02645 0.03930 Eigenvalues --- 0.03930 0.04349 0.04712 0.04712 0.05460 Eigenvalues --- 0.05460 0.08136 0.08136 0.13846 0.16566 Eigenvalues --- 0.16566 0.17011 0.17467 0.22372 0.32874 Eigenvalues --- 0.32875 0.60006 0.60007 0.71555 0.74202 Eigenvalues --- 0.99791 0.99791 1.15116 1.15116 1.15358 Angle between quadratic step and forces= 17.01 degrees. ClnCor: largest displacement from symmetrization is 6.27D-09 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 6. 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 -4.33015 -0.00008 0.00000 -0.00007 -0.00007 -4.33021 Y1 2.50001 0.00004 0.00000 0.00004 0.00004 2.50005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.95917 0.00003 0.00000 0.00010 0.00010 -3.95907 Y2 -2.28583 0.00002 0.00000 0.00006 0.00006 -2.28577 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 -5.00003 -0.00009 0.00000 -0.00008 -0.00008 -5.00010 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.95917 -0.00003 0.00000 -0.00010 -0.00010 3.95907 Y4 -2.28583 0.00002 0.00000 0.00006 0.00006 -2.28577 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 4.33015 0.00008 0.00000 0.00007 0.00007 4.33022 Y5 2.50001 0.00004 0.00000 0.00004 0.00004 2.50005 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.57165 -0.00003 0.00000 -0.00011 -0.00011 4.57154 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66351 0.00002 0.00000 -0.00003 -0.00003 2.66348 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.30667 -0.00002 0.00000 0.00002 0.00002 -2.30664 Y8 -1.33175 -0.00001 0.00000 0.00001 0.00001 -1.33174 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30666 0.00002 0.00000 -0.00002 -0.00002 2.30664 Y9 -1.33175 -0.00001 0.00000 0.00001 0.00001 -1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.37457 0.00018 0.00000 0.00027 0.00027 -2.37431 Y10 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.74192 0.00020 0.00000 0.00031 0.00031 -2.74161 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.37457 -0.00018 0.00000 -0.00027 -0.00027 2.37431 Y12 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.093154D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP68|Freq|RB3LYP|6-31G(d,p)|B3H6N3|EC1210|24-Jan-2013|0 ||# freq b3lyp/6-31g(d,p) geom=connectivity||Borazine Frequency||0,1|H ,-2.2914157306,1.3229494666,0.|H,-2.0951001741,-1.2096066984,0.|H,-0.0 000002694,-2.6458994666,0.|H,2.0950999278,-1.2096071251,0.|H,2.291416, 1.322949,0.|H,0.0000002463,2.4192128235,0.|N,0.0000001435,1.409467,0.| N,-1.2206345882,-0.7047338757,0.|N,1.2206344447,-0.7047341243,0.|B,-1. 2565700584,0.7254808988,0.|B,-0.0000001477,-1.4509625416,0.|B,1.256570 2062,0.7254806429,0.||Version=EM64W-G09RevC.01|State=1-A1'|HF=-242.684 5876|RMSD=1.704e-009|RMSF=6.507e-005|ZeroPoint=0.0936071|Thermal=0.098 8208|Dipole=0.,0.,0.|DipoleDeriv=-0.305419,0.1008359,0.,0.1008393,-0.1 888886,0.,0.,0.,-0.1248889,0.1409199,-0.0237512,0.,-0.0237075,0.168318 5,0.,0.,0.,0.2573667,-0.1306814,0.0000193,0.,0.000021,-0.3636173,0.,0. ,0.,-0.1248799,0.1409199,0.0237512,0.,0.0237075,0.1683185,0.,0.,0.,0.2 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5,0.,0.,0.00003466,0.,0.,-0.00001791,0.,0.00001551,0.00000896,0.,-0.00 001551,0.00000896,0.,-0.00017639,0.00010184,0.,0.,-0.00020368,0.,0.000 17639,0.00010184,0.|||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 20:18:08 2013.