Entering Link 1 = C:\G09W\l1.exe PID= 2352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 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 18-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd510\Computational module 2\3rdyearlab\NH3BH3_FREQ.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; ---------------- NH3BH3 Frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0.73132 H 0.92895 0.20165 1.09696 H -0.63911 0.70367 1.09696 B 0. 0. -0.93719 H 0.35715 1.11503 -1.24138 H 0.78707 -0.86681 -1.24138 H -1.14422 -0.24822 -1.24138 H -0.28984 -0.90532 1.09696 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 7 0 0.000000 0.000000 0.731319 2 1 0 0.928946 0.201647 1.096956 3 1 0 -0.639105 0.703668 1.096956 4 5 0 0.000000 0.000000 -0.937193 5 1 0 0.357148 1.115031 -1.241379 6 1 0 0.787071 -0.866814 -1.241379 7 1 0 -1.144219 -0.248217 -1.241379 8 1 0 -0.289842 -0.905315 1.096956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018476 0.000000 3 H 1.018476 1.646453 0.000000 4 B 1.668512 2.245298 2.245299 0.000000 5 H 2.293989 2.574691 2.574791 1.209702 0.000000 6 H 2.293989 2.574791 3.157246 1.209701 2.027941 7 H 2.293989 3.157246 2.574691 1.209702 2.027942 8 H 1.018476 1.646453 1.646454 2.245299 3.157246 6 7 8 6 H 0.000000 7 H 2.027941 0.000000 8 H 2.574691 2.574791 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731319 2 1 0 0.201647 -0.928946 1.096956 3 1 0 0.703667 0.639104 1.096956 4 5 0 0.000000 0.000000 -0.937193 5 1 0 1.115031 -0.357148 -1.241379 6 1 0 -0.866815 -0.787071 -1.241379 7 1 0 -0.248216 1.144219 -1.241379 8 1 0 -0.905314 0.289842 1.096956 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4910046 17.4954321 17.4954321 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4357638185 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 529993 trying DSYEV. SCF Done: E(RB3LYP) = -83.2246887933 A.U. after 11 cycles Convg = 0.4872D-08 -V/T = 2.0104 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2497859. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.36D-01 1.57D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.46D-03 1.46D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 5.98D-06 6.27D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.84D-09 3.53D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 6.59D-12 7.06D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.11D-15 1.61D-08. Inverted reduced A of dimension 85 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67460 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50375 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18554 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66872 0.78883 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88740 0.95673 0.95673 0.99952 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44151 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66072 1.76081 1.76081 2.00535 2.08651 Alpha virt. eigenvalues -- 2.18128 2.18128 2.27047 2.27047 2.29432 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44764 2.69184 2.69184 Alpha virt. eigenvalues -- 2.72498 2.90672 2.90672 3.04091 3.16374 Alpha virt. eigenvalues -- 3.21926 3.21926 3.40210 3.40210 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476193 0.338501 0.338501 0.182686 -0.027559 -0.027559 2 H 0.338501 0.419008 -0.021366 -0.017511 -0.001437 -0.001436 3 H 0.338501 -0.021366 0.419008 -0.017511 -0.001436 0.003400 4 B 0.182686 -0.017511 -0.017511 3.581789 0.417386 0.417386 5 H -0.027559 -0.001437 -0.001436 0.417386 0.766677 -0.020044 6 H -0.027559 -0.001436 0.003400 0.417386 -0.020044 0.766677 7 H -0.027559 0.003400 -0.001437 0.417386 -0.020044 -0.020044 8 H 0.338501 -0.021366 -0.021366 -0.017511 0.003400 -0.001437 7 8 1 N -0.027559 0.338501 2 H 0.003400 -0.021366 3 H -0.001437 -0.021366 4 B 0.417386 -0.017511 5 H -0.020044 0.003400 6 H -0.020044 -0.001437 7 H 0.766677 -0.001436 8 H -0.001436 0.419008 Mulliken atomic charges: 1 1 N -0.591704 2 H 0.302209 3 H 0.302209 4 B 0.035902 5 H -0.116942 6 H -0.116942 7 H -0.116942 8 H 0.302209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.314924 4 B -0.314924 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.363481 2 H 0.180531 3 H 0.180534 4 B 0.527871 5 H -0.235337 6 H -0.235325 7 H -0.235340 8 H 0.180533 Sum of APT charges= -0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.178116 2 H 0.000000 3 H 0.000000 4 B -0.178130 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= -0.00001 Electronic spatial extent (au): = 117.9501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5740 YY= -15.5740 ZZ= -16.1040 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1767 YY= 0.1767 ZZ= -0.3534 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9512 YYY= -1.2746 ZZZ= 18.3877 XYY= 0.9512 XXY= 1.2746 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2849 YYYY= -34.2849 ZZZZ= -106.7133 XXXY= 0.0000 XXXZ= -0.4689 YYYX= 0.0000 YYYZ= -0.6278 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4283 XXZZ= -23.5214 YYZZ= -23.5214 XXYZ= 0.6278 YYXZ= 0.4689 ZZXY= 0.0000 N-N= 4.043576381846D+01 E-N=-2.729596351061D+02 KE= 8.236780342667D+01 Exact polarizability: 24.105 -0.001 24.105 0.000 0.000 22.951 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.337 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 --- -19.8379 -0.2580 -0.0480 0.1408 12.2896 12.4046 Low frequencies --- 262.0850 631.3213 637.8351 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 A A E Frequencies -- 262.0844 631.3212 637.8351 Red. masses -- 1.0078 5.0042 1.0452 Frc consts -- 0.0408 1.1751 0.2505 IR Inten -- 0.0000 14.1168 3.5610 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.03 0.04 0.00 2 1 0.44 0.10 0.00 0.00 0.00 0.36 0.13 -0.13 -0.52 3 1 -0.30 0.33 0.00 0.00 0.00 0.36 0.14 -0.16 0.03 4 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.02 0.02 0.00 5 1 -0.11 -0.35 0.00 0.03 -0.01 -0.29 0.06 -0.11 0.39 6 1 -0.24 0.27 0.00 -0.02 -0.02 -0.29 0.10 -0.12 0.02 7 1 0.36 0.08 0.00 -0.01 0.03 -0.29 0.09 -0.08 -0.41 8 1 -0.14 -0.43 0.00 0.00 0.00 0.36 0.11 -0.15 0.49 4 5 6 E E E Frequencies -- 637.8371 1068.8979 1068.8982 Red. masses -- 1.0452 1.3340 1.3340 Frc consts -- 0.2505 0.8980 0.8980 IR Inten -- 3.5648 40.4881 40.4902 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.03 0.00 0.01 0.10 0.00 0.10 -0.01 0.00 2 1 -0.17 -0.12 -0.27 -0.03 -0.07 -0.42 -0.12 0.00 0.14 3 1 -0.14 -0.11 0.59 0.02 -0.10 0.34 -0.10 0.04 0.29 4 5 0.02 0.02 0.00 -0.02 -0.13 0.00 -0.13 0.02 0.00 5 1 -0.09 -0.11 -0.25 0.04 0.16 -0.12 0.05 0.02 0.62 6 1 -0.08 -0.07 0.46 -0.05 0.10 -0.47 0.10 -0.08 -0.42 7 1 -0.12 -0.08 -0.21 0.05 0.05 0.60 0.16 0.02 -0.20 8 1 -0.14 -0.14 -0.32 -0.03 -0.12 0.09 -0.07 0.00 -0.44 7 8 9 A E E Frequencies -- 1196.0062 1203.4008 1203.4018 Red. masses -- 1.1450 1.0609 1.0609 Frc consts -- 0.9650 0.9052 0.9052 IR Inten -- 109.3499 3.4993 3.4994 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.02 3 1 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.01 4 5 0.00 0.00 0.11 0.07 0.00 0.00 0.00 -0.07 0.00 5 1 -0.17 0.05 -0.55 0.04 -0.29 0.26 0.26 0.66 0.10 6 1 0.13 0.12 -0.55 -0.25 0.42 -0.22 -0.45 0.37 0.18 7 1 0.04 -0.17 -0.55 -0.72 -0.18 -0.05 0.15 -0.10 -0.28 8 1 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.02 -0.01 10 11 12 A E E Frequencies -- 1328.8781 1675.8589 1675.8594 Red. masses -- 1.1792 1.0556 1.0556 Frc consts -- 1.2269 1.7467 1.7467 IR Inten -- 113.3234 27.5624 27.5632 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.02 0.00 -0.02 -0.06 0.00 2 1 0.05 -0.21 -0.53 0.59 0.21 0.16 0.43 -0.03 -0.24 3 1 0.16 0.14 -0.53 0.40 -0.54 0.13 -0.32 0.15 0.26 4 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 6 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 7 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 8 1 -0.20 0.06 -0.53 -0.16 0.00 -0.28 0.22 0.71 -0.02 13 14 15 A E E Frequencies -- 2472.3140 2532.6763 2532.6772 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6797 4.2239 4.2239 IR Inten -- 67.0656 231.2080 231.2037 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 4 5 0.00 0.00 0.04 0.01 0.10 0.00 0.10 -0.01 0.00 5 1 0.53 -0.17 -0.15 0.18 -0.04 -0.05 -0.72 0.24 0.21 6 1 -0.41 -0.37 -0.15 -0.43 -0.37 -0.15 -0.39 -0.37 -0.15 7 1 -0.12 0.54 -0.15 0.16 -0.73 0.21 -0.03 0.22 -0.06 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A E E Frequencies -- 3463.8864 3580.8102 3580.8113 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2604 8.2503 8.2503 IR Inten -- 2.5156 27.8768 27.8791 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.04 0.07 0.00 0.07 -0.04 0.00 2 1 -0.12 0.54 -0.18 0.13 -0.53 0.20 -0.10 0.52 -0.20 3 1 -0.41 -0.37 -0.18 -0.55 -0.49 -0.27 -0.14 -0.15 -0.08 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.52 -0.17 -0.18 -0.17 0.07 0.07 -0.71 0.22 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55731 103.15499 103.15499 X 0.00000 0.76822 0.64018 Y 0.00000 -0.64018 0.76822 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52701 0.83965 0.83965 Rotational constants (GHZ): 73.49100 17.49543 17.49543 Zero-point vibrational energy 183946.5 (Joules/Mol) 43.96427 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.08 908.33 917.70 917.70 1537.90 (Kelvin) 1537.90 1720.78 1731.42 1731.42 1911.96 2411.18 2411.18 3557.10 3643.95 3643.95 4983.75 5151.98 5151.98 Zero-point correction= 0.070062 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.047594 Sum of electronic and zero-point Energies= -83.154627 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149835 Sum of electronic and thermal Free Energies= -83.177094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.023 57.372 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.601 6.061 3.125 Vibration 1 0.669 1.742 1.648 Q Log10(Q) Ln(Q) Total Bot 0.128287D-21 -21.891817 -50.407772 Total V=0 0.215863D+11 10.334178 23.795325 Vib (Bot) 0.977538D-32 -32.009866 -73.705441 Vib (Bot) 1 0.740342D+00 -0.130568 -0.300643 Vib (V=0) 0.164486D+01 0.216129 0.497656 Vib (V=0) 1 0.139337D+01 0.144066 0.331724 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192888D+04 3.285306 7.564696 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000031757 2 1 0.000010253 0.000005252 -0.000035506 3 1 -0.000009674 0.000006253 -0.000035506 4 5 0.000000000 0.000000000 0.000269048 5 1 0.000000766 0.000014473 -0.000043591 6 1 0.000012151 -0.000007900 -0.000043591 7 1 -0.000012917 -0.000006573 -0.000043591 8 1 -0.000000578 -0.000011505 -0.000035506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269048 RMS 0.000059128 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 --- 0.00262 0.01752 0.01752 0.04241 0.05830 Eigenvalues --- 0.05830 0.08903 0.08903 0.12351 0.14020 Eigenvalues --- 0.14020 0.19793 0.30418 0.50892 0.50892 Eigenvalues --- 0.61212 0.94761 0.94761 Angle between quadratic step and forces= 36.72 degrees. ClnCor: largest displacement from symmetrization is 5.56D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.48D-16 for atom 7. TrRot= 0.000000 0.000000 0.000155 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 1.38199 -0.00003 0.00000 -0.00026 -0.00011 1.38189 X2 1.75545 0.00001 0.00000 0.00017 0.00017 1.75562 Y2 0.38106 0.00001 0.00000 0.00002 0.00002 0.38108 Z2 2.07295 -0.00004 0.00000 -0.00076 -0.00060 2.07235 X3 -1.20773 -0.00001 0.00000 -0.00010 -0.00010 -1.20784 Y3 1.32974 0.00001 0.00000 0.00014 0.00014 1.32988 Z3 2.07295 -0.00004 0.00000 -0.00076 -0.00060 2.07235 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.77104 0.00027 0.00000 0.00135 0.00151 -1.76953 X5 0.67491 0.00000 0.00000 -0.00007 -0.00007 0.67484 Y5 2.10710 0.00001 0.00000 -0.00018 -0.00018 2.10693 Z5 -2.34587 -0.00004 0.00000 -0.00002 0.00013 -2.34573 X6 1.48735 0.00001 0.00000 -0.00012 -0.00012 1.48723 Y6 -1.63804 -0.00001 0.00000 0.00015 0.00015 -1.63789 Z6 -2.34587 -0.00004 0.00000 -0.00002 0.00013 -2.34573 X7 -2.16226 -0.00001 0.00000 0.00019 0.00019 -2.16207 Y7 -0.46906 -0.00001 0.00000 0.00003 0.00003 -0.46903 Z7 -2.34587 -0.00004 0.00000 -0.00002 0.00013 -2.34573 X8 -0.54772 0.00000 0.00000 -0.00007 -0.00007 -0.54779 Y8 -1.71080 -0.00001 0.00000 -0.00016 -0.00016 -1.71095 Z8 2.07295 -0.00004 0.00000 -0.00076 -0.00060 2.07235 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001507 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-2.265577D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-138|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DD510|18-Jan-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 Frequency||0,1|N,-0.0 000000556,0.,0.731319|H,0.928946,0.201647,1.096956|H,-0.6391045079,0.7 036673829,1.096956|B,-0.0000000556,0.,-0.937193|H,0.357148,1.115031,-1 .241379|H,0.7870710887,-0.866814789,-1.241379|H,-1.1442192553,-0.24821 6211,-1.241379|H,-0.2898416587,-0.9053143829,1.096956||Version=EM64W-G 09RevC.01|State=1-A|HF=-83.2246888|RMSD=4.872e-009|RMSF=5.913e-005|Zer oPoint=0.0700615|Thermal=0.0739092|Dipole=0.,0.,2.188542|DipoleDeriv=- 0.1986533,0.0000283,0.0000223,0.0000229,-0.1986577,-0.0000203,-0.00000 66,-0.0000125,-0.6931324,0.1732499,-0.0066212,-0.0364007,-0.006631,0.2 023601,-0.0078946,-0.0592105,-0.0128282,0.1659828,0.1893415,0.0159215, 0.025033,0.0159175,0.1862666,-0.0275684,0.0407243,-0.0448628,0.1659927 ,0.3995424,0.000006,0.0000047,0.000057,0.3995274,0.0000018,0.0000113,0 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-0.12236556,0.08770277||0.,0.,0.00003176,-0.00001025,-0.00000525,0.000 03551,0.00000967,-0.00000625,0.00003551,0.,0.,-0.00026905,-0.00000077, -0.00001447,0.00004359,-0.00001215,0.00000790,0.00004359,0.00001292,0. 00000657,0.00004359,0.00000058,0.00001150,0.00003551|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 13:56:03 2013.