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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 09-Oct-2012 ****************************************** %chk=H:\3rdyearlab\jonathanrobson_bh3_freq.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- BH3 frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19189 0. H -1.0322 -0.59595 0. H 1.0322 -0.59595 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 5 0 0.000000 0.000002 0.000000 2 1 0 0.000000 1.191886 0.000000 3 1 0 -1.032200 -0.595945 0.000000 4 1 0 1.032200 -0.595945 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191884 0.000000 3 H 1.191885 2.064407 0.000000 4 H 1.191885 2.064407 2.064400 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 235.3284031 235.3262559 117.6636647 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4287559655 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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. Symmetry not used in FoFCou. 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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153234715 A.U. after 8 cycles Convg = 0.3433D-08 -V/T = 2.0112 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=929686. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 6.93D-16 6.67D-09 XBig12= 8.57D+00 2.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.93D-16 6.67D-09 XBig12= 3.59D-02 1.05D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.92D-05 2.27D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 1.38D-08 6.06D-05. 9 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 5.43D-12 1.19D-06. 3 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 1.50D-15 1.88D-08. Inverted reduced A of dimension 59 with in-core refinement. Isotropic polarizability for W= 0.000000 13.30 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. ********************************************************************** Alpha occ. eigenvalues -- -6.77126 -0.51260 -0.35084 -0.35084 Alpha virt. eigenvalues -- -0.06604 0.16858 0.17939 0.17939 0.38109 Alpha virt. eigenvalues -- 0.38109 0.44417 0.47373 0.90348 0.90348 Alpha virt. eigenvalues -- 0.91331 1.17085 1.17085 1.57638 1.62107 Alpha virt. eigenvalues -- 1.62108 2.00617 2.21215 2.39277 2.39278 Alpha virt. eigenvalues -- 2.55288 2.55289 3.00277 3.24587 3.24588 Alpha virt. eigenvalues -- 3.46230 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672869 0.410890 0.410889 0.410889 2 H 0.410890 0.671467 -0.025435 -0.025435 3 H 0.410889 -0.025435 0.671471 -0.025436 4 H 0.410889 -0.025435 -0.025436 0.671471 Mulliken atomic charges: 1 1 B 0.094463 2 H -0.031486 3 H -0.031489 4 H -0.031489 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.513536 2 H -0.171169 3 H -0.171184 4 H -0.171184 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 33.8112 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= -9.0156 YY= -9.0156 ZZ= -6.9759 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1131 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1131 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5200 YYYY= -22.5201 ZZZZ= -6.6198 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5067 XXZZ= -5.0874 YYZZ= -5.0874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.428755965460D+00 E-N=-7.543133214672D+01 KE= 2.631925470904D+01 Exact polarizability: 15.858 0.000 15.858 0.000 0.000 8.182 Approx polarizability: 18.715 0.000 18.715 0.000 0.000 10.590 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -52.9351 -47.9181 -47.8765 0.0002 0.0005 0.0011 Low frequencies --- 1162.1937 1212.6476 1212.7080 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 A Frequencies -- 1162.1937 1212.6476 1212.7080 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9972 0.9592 0.9593 IR Inten -- 92.6313 14.0208 14.0244 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 5 6 A A A Frequencies -- 2584.9956 2718.4089 2718.4368 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9678 4.9084 4.9085 IR Inten -- 0.0000 126.2334 126.2286 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 -0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 4 1 -0.50 0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.66903 7.66910 15.33814 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 11.29397 11.29387 5.64696 Rotational constants (GHZ): 235.32840 235.32626 117.66366 Zero-point vibrational energy 69439.6 (Joules/Mol) 16.59646 (Kcal/Mol) Vibrational temperatures: 1672.14 1744.73 1744.81 3719.23 3911.18 (Kelvin) 3911.22 Zero-point correction= 0.026448 (Hartree/Particle) Thermal correction to Energy= 0.029332 Thermal correction to Enthalpy= 0.030276 Thermal correction to Gibbs Free Energy= 0.007860 Sum of electronic and zero-point Energies= -26.588875 Sum of electronic and thermal Energies= -26.585991 Sum of electronic and thermal Enthalpies= -26.585047 Sum of electronic and thermal Free Energies= -26.607463 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.406 6.589 47.178 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 13.187 Vibrational 16.629 0.627 0.127 Q Log10(Q) Ln(Q) Total Bot 0.242350D-03 -3.615558 -8.325130 Total V=0 0.354581D+09 8.549715 19.686446 Vib (Bot) 0.689963D-12 -12.161174 -28.002138 Vib (V=0) 0.100948D+01 0.004099 0.009438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.169999D+03 2.230445 5.135790 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000195 0.000000000 2 1 0.000000000 0.000215424 0.000000000 3 1 -0.000186613 -0.000107810 0.000000000 4 1 0.000186613 -0.000107810 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215424 RMS 0.000107743 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 0.41982 Y1 0.00000 0.41981 Z1 0.00000 0.00000 0.12125 X2 -0.04031 0.00000 0.00000 0.03338 Y2 0.00000 -0.23958 0.00000 0.00000 0.25121 Z2 0.00000 0.00000 -0.04042 0.00000 0.00000 X3 -0.18975 -0.08629 0.00000 0.00346 0.00125 Y3 -0.08629 -0.09012 0.00000 -0.01732 -0.00582 Z3 0.00000 0.00000 -0.04041 0.00000 0.00000 X4 -0.18975 0.08629 0.00000 0.00346 -0.00125 Y4 0.08629 -0.09012 0.00000 0.01732 -0.00582 Z4 0.00000 0.00000 -0.04041 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01342 X3 0.00000 0.19675 Y3 0.00000 0.09432 0.08784 Z3 0.01350 0.00000 0.00000 0.01340 X4 0.00000 -0.01046 0.00929 0.00000 0.19675 Y4 0.00000 -0.00929 0.00810 0.00000 -0.09432 Z4 0.01350 0.00000 0.00000 0.01351 0.00000 Y4 Z4 Y4 0.08784 Z4 0.00000 0.01340 ITU= 0 Eigenvalues --- 0.07539 0.07540 0.13851 0.25486 0.56374 Eigenvalues --- 0.56375 Angle between quadratic step and forces= 0.04 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25234 0.00022 0.00000 0.00085 0.00085 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.95058 -0.00019 0.00000 -0.00073 -0.00073 -1.95131 Y3 -1.12617 -0.00011 0.00000 -0.00042 -0.00042 -1.12660 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.95058 0.00019 0.00000 0.00073 0.00073 1.95131 Y4 -1.12617 -0.00011 0.00000 -0.00042 -0.00042 -1.12660 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000846 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-2.732956D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP65|Freq|RB3LYP|6-31G(d,p)|B1H3|JAR110|09-Oct-2012|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity||BH3 frequency||0,1|B ,0.,0.000002,0.|H,0.,1.191886,0.|H,-1.0322,-0.595945,0.|H,1.0322,-0.59 5945,0.||Version=EM64W-G09RevC.01|HF=-26.6153235|RMSD=3.433e-009|RMSF= 1.077e-004|ZeroPoint=0.0264481|Thermal=0.0293321|Dipole=0.,0.0000061,0 .|DipoleDeriv=0.5329437,0.,0.,0.,0.5329161,0.,0.,0.,0.4747496,-0.08757 8,0.,0.,0.,-0.2676939,0.,0.,0.,-0.1582338,-0.2226829,-0.0779721,0.,-0. 0779472,-0.1326111,0.,0.,0.,-0.1582579,-0.2226829,0.0779721,0.,0.07794 72,-0.1326111,0.,0.,0.,-0.1582579|Polar=15.8580924,0.,15.8582305,0.,0. ,8.1815725|PG=C02V [C2(B1H1),SGV(H2)]|NImag=0||0.41981751,0.,0.4198106 9,0.,0.,0.12124702,-0.04031069,0.,0.,0.03338487,0.,-0.23957512,0.,0.,0 .25121340,0.,0.,-0.04041829,0.,0.,0.01341535,-0.18975341,-0.08628679,0 .,0.00346291,0.00125398,0.,0.19674958,-0.08628610,-0.09011778,0.,-0.01 732490,-0.00581914,0.,0.09432190,0.08783769,0.,0.,-0.04041437,0.,0.,0. 01350147,0.,0.,0.01340301,-0.18975341,0.08628679,0.,0.00346291,-0.0012 5398,0.,-0.01045908,0.00928910,0.,0.19674958,0.08628610,-0.09011778,0. ,0.01732490,-0.00581914,0.,-0.00928910,0.00809923,0.,-0.09432190,0.087 83769,0.,0.,-0.04041437,0.,0.,0.01350147,0.,0.,0.01350989,0.,0.,0.0134 0301||0.,-0.00000020,0.,0.,-0.00021542,0.,0.00018661,0.00010781,0.,-0. 00018661,0.00010781,0.|||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 09 13:01:51 2012.