Log. File1BH3freq
Entering Link 1 = C:\G09W\l1.exe PID= 1604.
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---------------------------------------------------------------
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
21-Feb-2013
******************************************
%chk=\\ic.ac.uk\homes\ka1510\3RDYEARLAB\BH3 KA1510 Frequency.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;
-------------
BH3 Frequency
-------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
B 0. 0. 0.
H 0. 1.19231 0.
H 1.03257 -0.59616 0.
H -1.03257 -0.59616 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 0.000000 0.000000
2 1 0 0.000000 1.192313 0.000000
3 1 0 1.032574 -0.596157 0.000000
4 1 0 -1.032574 -0.596157 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.192313 0.000000
3 H 1.192314 2.065147 0.000000
4 H 1.192314 2.065147 2.065148 0.000000
Stoichiometry BH3
Framework group C3H[O(B),SGH(H3)]
Deg. of freedom 1
Full point group C3H NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.192313 0.000000
3 1 0 1.032573 -0.596157 0.000000
4 1 0 -1.032573 -0.596157 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 235.1582093 235.1582093 117.5791046
Standard basis: 6-31G(d,p) (6D, 7F)
There are 23 symmetry adapted basis functions of A' symmetry.
There are 7 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.
30 basis functions, 49 primitive gaussians, 30 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 7.4260861134 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 30 RedAO= T NBF= 23 7
NBsUse= 30 1.00D-06 NBFU= 23 7
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.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A') (A') (E') (E')
Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E')
(A') (E") (E") (A') (E') (E') (A') (A") (E") (E")
(E') (E') (A') (E') (E') (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=1020559.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -26.6153236276 A.U. after 8 cycles
Convg = 0.2787D-08 -V/T = 2.0113
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=929801.
There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4.
9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.58D+00 2.15D+00.
AX will form 9 AO Fock derivatives at one time.
9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.51D-02 1.35D-01.
9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.79D-05 4.62D-03.
8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.83D-07 5.16D-04.
7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.70D-10 7.15D-06.
3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.71D-14 1.08D-07.
Inverted reduced A of dimension 45 with in-core refinement.
Isotropic polarizability for W= 0.000000 13.31 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') (E') (E')
Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E')
(A') (E") (E") (A') (E') (E') (A') (A") (E") (E")
(E') (E') (A') (E') (E') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079
Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115
Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329
Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57604 1.62063
Alpha virt. eigenvalues -- 1.62063 2.00618 2.21193 2.39235 2.39235
Alpha virt. eigenvalues -- 2.55216 2.55216 3.00185 3.24490 3.24490
Alpha virt. eigenvalues -- 3.46266
Condensed to atoms (all electrons):
1 2 3 4
1 B 3.673016 0.410816 0.410816 0.410816
2 H 0.410816 0.671540 -0.025422 -0.025422
3 H 0.410816 -0.025422 0.671540 -0.025422
4 H 0.410816 -0.025422 -0.025422 0.671540
Mulliken atomic charges:
1
1 B 0.094537
2 H -0.031512
3 H -0.031512
4 H -0.031512
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 0.513677
2 H -0.171218
3 H -0.171224
4 H -0.171224
Sum of APT charges= 0.00001
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 B 0.000012
2 H 0.000000
3 H 0.000000
4 H 0.000000
Sum of APT charges= 0.00001
Electronic spatial extent (au): <R**2>= 33.8254
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= -9.0170 YY= -9.0170 ZZ= -6.9774
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6799 YY= -0.6799 ZZ= 1.3597
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.5338 YYYY= -22.5338 ZZZZ= -6.6224 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.5113 XXZZ= -5.0904 YYZZ= -5.0904
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.426086113357D+00 E-N=-7.542494516442D+01 KE= 2.631795953832D+01
Symmetry A' KE= 2.631795953832D+01
Symmetry A" KE= 0.000000000000D+00
Exact polarizability: 15.869 0.000 15.869 0.000 0.000 8.184
Approx polarizability: 18.729 0.000 18.729 0.000 0.000 10.593
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 --- -3.6018 -1.1356 -0.0054 1.3735 9.7036 9.7698
Low frequencies --- 1162.9825 1213.1733 1213.1760
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" E' E'
Frequencies -- 1162.9825 1213.1733 1213.1760
Red. masses -- 1.2531 1.1072 1.1072
Frc consts -- 0.9986 0.9601 0.9601
IR Inten -- 92.5497 14.0545 14.0581
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' E' E'
Frequencies -- 2582.3247 2715.4995 2715.5006
Red. masses -- 1.0078 1.1273 1.1273
Frc consts -- 3.9597 4.8979 4.8979
IR Inten -- 0.0000 126.3285 126.3189
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 -- 7.67458 7.67458 15.34917
X -0.52573 0.85065 0.00000
Y 0.85065 0.52573 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an oblate symmetric top.
Rotational symmetry number 3.
Rotational temperatures (Kelvin) 11.28580 11.28580 5.64290
Rotational constants (GHZ): 235.15821 235.15821 117.57910
Zero-point vibrational energy 69399.3 (Joules/Mol)
16.58683 (Kcal/Mol)
Vibrational temperatures: 1673.27 1745.48 1745.49 3715.38 3906.99
(Kelvin) 3906.99
Zero-point correction= 0.026433 (Hartree/Particle)
Thermal correction to Energy= 0.029317
Thermal correction to Enthalpy= 0.030261
Thermal correction to Gibbs Free Energy= 0.008227
Sum of electronic and zero-point Energies= -26.588891
Sum of electronic and thermal Energies= -26.586007
Sum of electronic and thermal Enthalpies= -26.585063
Sum of electronic and thermal Free Energies= -26.607097
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 18.396 6.587 46.374
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 33.864
Rotational 0.889 2.981 12.383
Vibrational 16.619 0.626 0.127
Q Log10(Q) Ln(Q)
Total Bot 0.164386D-03 -3.784136 -8.713296
Total V=0 0.236636D+09 8.374080 19.282032
Vib (Bot) 0.701246D-12 -12.154129 -27.985917
Vib (V=0) 0.100945D+01 0.004087 0.009411
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.206619D+07 6.315171 14.541218
Rotational 0.113455D+03 2.054822 4.731403
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 5 0.000000000 0.000000000 0.000000000
2 1 -0.000001027 0.000009543 0.000000000
3 1 0.000008778 -0.000003882 0.000000000
4 1 -0.000007751 -0.000005661 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000009543 RMS 0.000004799
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 0.41909
Y1 0.00000 0.41909
Z1 0.00000 0.00000 0.12141
X2 -0.04035 0.00000 0.00000 0.03344
Y2 0.00000 -0.23904 0.00000 0.00000 0.25068
Z2 0.00000 0.00000 -0.04047 0.00000 0.00000
X3 -0.18937 0.08604 0.00000 0.00346 -0.00125
Y3 0.08604 -0.09003 0.00000 0.01731 -0.00582
Z3 0.00000 0.00000 -0.04047 0.00000 0.00000
X4 -0.18937 -0.08604 0.00000 0.00346 0.00125
Y4 -0.08603 -0.09002 0.00000 -0.01731 -0.00582
Z4 0.00000 0.00000 -0.04047 0.00000 0.00000
Z2 X3 Y3 Z3 X4
Z2 0.01349
X3 0.00000 0.19637
Y3 0.00000 -0.09407 0.08775
Z3 0.01349 0.00000 0.00000 0.01349
X4 0.00000 -0.01045 -0.00928 0.00000 0.19637
Y4 0.00000 0.00928 0.00809 0.00000 0.09407
Z4 0.01349 0.00000 0.00000 0.01349 0.00000
Y4 Z4
Y4 0.08775
Z4 0.00000 0.01349
ITU= 0
Eigenvalues --- 0.07544 0.07544 0.13869 0.25433 0.56262
Eigenvalues --- 0.56262
Angle between quadratic step and forces= 6.14 degrees.
ClnCor: largest displacement from symmetrization is 5.56D-11 for atom 4.
Linear search not attempted -- first point.
ClnCor: largest displacement from symmetrization is 4.41D-23 for atom 1.
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 2.25315 0.00001 0.00000 0.00004 0.00004 2.25318
Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X3 1.95128 0.00001 0.00000 0.00003 0.00003 1.95131
Y3 -1.12657 0.00000 0.00000 -0.00002 -0.00002 -1.12659
Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X4 -1.95128 -0.00001 0.00000 -0.00003 -0.00003 -1.95131
Y4 -1.12657 -0.00001 0.00000 -0.00002 -0.00002 -1.12659
Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.000010 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000038 0.001800 YES
RMS Displacement 0.000019 0.001200 YES
Predicted change in Energy=-5.370783D-10
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1|UNPC-CHWS-102|Freq|RB3LYP|6-31G(d,p)|B1H3|KA1510|21-Feb-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||BH3 Frequency||0,1|B,0.,-0.00 0000125,0.|H,0.,1.192313,0.|H,1.0325734555,-0.5961566875,0.|H,-1.03257 34555,-0.5961566875,0.||Version=EM64W-G09RevC.01|State=1-A'|HF=-26.615 3236|RMSD=2.787e-009|RMSF=4.799e-006|ZeroPoint=0.0264328|Thermal=0.029 3167|Dipole=0.,0.,0.|DipoleDeriv=0.5332646,0.0000026,0.,-0.0000026,0.5 332127,0.,0.,0.,0.474553,-0.0877038,-0.000002,0.,-0.0000002,-0.2677755 ,0.,0.,0.,-0.1581735,-0.222768,0.0779644,0.,0.0779583,-0.1327211,0.,0. ,0.,-0.1581816,-0.22277,-0.0779651,0.,-0.0779555,-0.1327192,0.,0.,0.,- 0.1581816|Polar=15.8687831,0.,15.8688762,0.,0.,8.18412|PG=C03H [O(B1), SGH(H3)]|NImag=0||0.41909001,0.,0.41908989,0.,0.,0.12140558,-0.0403528 7,-0.00000135,0.,0.03343814,-0.00000135,-0.23904368,0.,0.00000096,0.25 067740,0.,0.,-0.04047111,0.,0.,0.01349276,-0.18936861,0.08603667,0.,0. 00345636,-0.00124872,0.,0.19636676,0.08603633,-0.09002550,0.,0.0173102 3,-0.00581586,0.,-0.09406784,0.08774878,0.,0.,-0.04046917,0.,0.,0.0134 8917,0.,0.,0.01349276,-0.18937094,-0.08603532,0.,0.00345703,0.00124911 ,0.,-0.01045264,-0.00927987,0.,0.19636842,-0.08603498,-0.09002317,0.,- 0.01730984,-0.00581653,0.,0.00927909,0.00809314,0.,0.09406688,0.087747 12,0.,0.,-0.04046917,0.,0.,0.01348917,0.,0.,0.01348917,0.,0.,0.0134927 6||0.,0.,0.,0.00000103,-0.00000954,0.,-0.00000878,0.00000388,0.,0.0000 0775,0.00000566,0.|||@
THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 15:56:23 2013.