Log. File1TlBr3freq
Entering Link 1 = C:\G09W\l1.exe PID= 312.
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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\TLBR3 Frequency.chk
--------------------------------------
# freq b3lyp/lanl2dz 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=6,6=3,11=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;
---------------
TlBr3 Frequency
---------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Tl 0. 0. 0.
Br 0. 2.65095 0.
Br -2.29579 -1.32548 0.
Br 2.29579 -1.32548 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 81 0 0.000000 0.000000 0.000000
2 35 0 0.000000 2.650953 0.000000
3 35 0 -2.295792 -1.325476 0.000000
4 35 0 2.295792 -1.325476 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Tl 0.000000
2 Br 2.650953 0.000000
3 Br 2.650952 4.591585 0.000000
4 Br 2.650952 4.591585 4.591584 0.000000
Stoichiometry Br3Tl
Framework group D3H[O(Tl),3C2(Br)]
Deg. of freedom 1
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 81 0 0.000000 0.000000 0.000000
2 35 0 0.000000 2.650953 0.000000
3 35 0 -2.295792 -1.325476 0.000000
4 35 0 2.295792 -1.325476 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6074968 0.6074968 0.3037484
Standard basis: LANL2DZ (5D, 7F)
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 12 symmetry adapted basis functions of B1 symmetry.
There are 8 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.
42 basis functions, 66 primitive gaussians, 44 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 71.4372982661 Hartrees.
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378.
LDataN: DoStor=T MaxTD1= 6 Len= 172
NBasis= 42 RedAO= T NBF= 18 4 12 8
NBsUse= 42 1.00D-06 NBFU= 18 4 12 8
Defaulting to unpruned grid for atomic number 81.
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Defaulting to unpruned grid for atomic number 81.
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 (E') (E') (A1') (E") (E") (A1') (E') (E') (A1')
(E') (E') (A2") (E") (E") (E') (E') (A2')
Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E")
(E') (E') (A2') (A1') (E') (E') (A2") (E") (E")
(A1') (E') (E') (A1') (A1') (E') (E')
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=1431413.
Defaulting to unpruned grid for atomic number 81.
SCF Done: E(RB3LYP) = -91.2181285073 A.U. after 9 cycles
Convg = 0.4464D-09 -V/T = 2.9656
Range of M.O.s used for correlation: 1 42
NBasis= 42 NAE= 17 NBE= 17 NFC= 0 NFV= 0
NROrb= 42 NOA= 17 NOB= 17 NVA= 25 NVB= 25
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378.
LDataN: DoStor=T MaxTD1= 7 Len= 274
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.
Defaulting to unpruned grid for atomic number 81.
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.
Defaulting to unpruned grid for atomic number 81.
Keep R1 ints in memory in canonical form, NReq=1312300.
Defaulting to unpruned grid for atomic number 81.
There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4.
9 vectors produced by pass 0 Test12= 4.72D-15 1.11D-08 XBig12= 3.05D+02 1.35D+01.
AX will form 9 AO Fock derivatives at one time.
9 vectors produced by pass 1 Test12= 4.72D-15 1.11D-08 XBig12= 3.60D+01 1.98D+00.
9 vectors produced by pass 2 Test12= 4.72D-15 1.11D-08 XBig12= 6.34D-01 2.96D-01.
9 vectors produced by pass 3 Test12= 4.72D-15 1.11D-08 XBig12= 7.74D-03 3.22D-02.
9 vectors produced by pass 4 Test12= 4.72D-15 1.11D-08 XBig12= 2.00D-05 1.93D-03.
7 vectors produced by pass 5 Test12= 4.72D-15 1.11D-08 XBig12= 2.37D-08 6.22D-05.
3 vectors produced by pass 6 Test12= 4.72D-15 1.11D-08 XBig12= 4.92D-11 2.52D-06.
2 vectors produced by pass 7 Test12= 4.72D-15 1.11D-08 XBig12= 3.46D-14 6.89D-08.
Inverted reduced A of dimension 57 with in-core refinement.
Isotropic polarizability for W= 0.000000 87.05 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') (E") (E") (A1') (E') (E') (A1')
(E') (E') (A2") (E") (E") (E') (E') (A2')
Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E")
(E') (E') (A2') (A1') (E') (E') (A2") (E") (E")
(A1') (E') (E') (A1') (A1') (E') (E')
The electronic state is 1-A1'.
Alpha occ. eigenvalues -- -0.86511 -0.86511 -0.86089 -0.85379 -0.85379
Alpha occ. eigenvalues -- -0.76896 -0.75847 -0.75847 -0.46888 -0.35597
Alpha occ. eigenvalues -- -0.35597 -0.32778 -0.31487 -0.31487 -0.31482
Alpha occ. eigenvalues -- -0.31482 -0.31093
Alpha virt. eigenvalues -- -0.18786 -0.08859 -0.00119 -0.00119 0.13191
Alpha virt. eigenvalues -- 0.14340 0.14340 0.48263 0.48263 0.51710
Alpha virt. eigenvalues -- 0.51710 0.51920 0.53229 0.54091 0.54091
Alpha virt. eigenvalues -- 0.56384 1.27974 1.27974 1.28964 1.31982
Alpha virt. eigenvalues -- 1.31982 8.40911 17.75949 18.29790 18.29790
Condensed to atoms (all electrons):
1 2 3 4
1 Tl 11.521254 0.235053 0.235053 0.235053
2 Br 0.235053 7.038081 -0.007636 -0.007636
3 Br 0.235053 -0.007636 7.038081 -0.007636
4 Br 0.235053 -0.007636 -0.007636 7.038081
Mulliken atomic charges:
1
1 Tl 0.773586
2 Br -0.257862
3 Br -0.257862
4 Br -0.257862
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Tl 0.773586
2 Br -0.257862
3 Br -0.257862
4 Br -0.257862
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 Tl 1.442984
2 Br -0.480981
3 Br -0.480991
4 Br -0.480991
Sum of APT charges= 0.00002
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 Tl 1.442984
2 Br -0.480981
3 Br -0.480991
4 Br -0.480991
Sum of APT charges= 0.00002
Electronic spatial extent (au): <R**2>= 691.9197
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= -77.7498 YY= -77.7498 ZZ= -66.3060
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.8146 YY= -3.8146 ZZ= 7.6292
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -5.7925 ZZZ= 0.0000 XYY= 0.0000
XXY= 5.7925 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1097.0980 YYYY= -1097.0980 ZZZZ= -95.3066 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -365.6993 XXZZ= -202.1676 YYZZ= -202.1676
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.143729826608D+01 E-N=-3.440351826708D+02 KE= 4.640812424907D+01
Symmetry A1 KE= 1.815312656901D+01
Symmetry A2 KE= 7.879034992454D+00
Symmetry B1 KE= 1.133703610080D+01
Symmetry B2 KE= 9.038926586810D+00
Exact polarizability: 116.678 0.000 116.680 0.000 0.000 27.798
Approx polarizability: 223.272 0.000 223.272 0.000 0.000 34.695
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378.
LDataN: DoStor=T MaxTD1= 8 Len= 415
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number 81.
Full mass-weighted force constant matrix:
Low frequencies --- -3.4213 -0.0026 -0.0004 0.0015 3.9367 3.9367
Low frequencies --- 46.4289 46.4292 52.1449
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 -- 46.4289 46.4292 52.1449
Red. masses -- 88.4613 88.4613 117.7209
Frc consts -- 0.1124 0.1124 0.1886
IR Inten -- 3.6867 3.6867 5.8466
Atom AN X Y Z X Y Z X Y Z
1 81 0.00 0.28 0.00 -0.28 0.00 0.00 0.00 0.00 0.55
2 35 0.00 0.26 0.00 0.74 0.00 0.00 0.00 0.00 -0.48
3 35 0.43 -0.49 0.00 -0.01 -0.43 0.00 0.00 0.00 -0.48
4 35 -0.43 -0.49 0.00 -0.01 0.43 0.00 0.00 0.00 -0.48
4 5 6
A1' E' E'
Frequencies -- 165.2685 210.6948 210.6948
Red. masses -- 78.9183 101.4032 101.4032
Frc consts -- 1.2700 2.6522 2.6522
IR Inten -- 0.0000 25.4830 25.4797
Atom AN X Y Z X Y Z X Y Z
1 81 0.00 0.00 0.00 0.42 0.00 0.00 0.00 0.42 0.00
2 35 0.00 -0.58 0.00 0.01 0.00 0.00 0.00 -0.74 0.00
3 35 0.50 0.29 0.00 -0.55 -0.32 0.00 -0.32 -0.18 0.00
4 35 -0.50 0.29 0.00 -0.55 0.32 0.00 0.32 -0.18 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 81 and mass 204.97450
Atom 2 has atomic number 35 and mass 78.91834
Atom 3 has atomic number 35 and mass 78.91834
Atom 4 has atomic number 35 and mass 78.91834
Molecular mass: 441.72951 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 2970.782872970.782875941.56574
X 0.81373 -0.58124 0.00000
Y 0.58124 0.81373 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an oblate symmetric top.
Rotational symmetry number 6.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.02916 0.02916 0.01458
Rotational constants (GHZ): 0.60750 0.60750 0.30375
Zero-point vibrational energy 4376.3 (Joules/Mol)
1.04596 (Kcal/Mol)
Warning -- explicit consideration of 6 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 66.80 66.80 75.02 237.78 303.14
(Kelvin) 303.14
Zero-point correction= 0.001667 (Hartree/Particle)
Thermal correction to Energy= 0.008720
Thermal correction to Enthalpy= 0.009664
Thermal correction to Gibbs Free Energy= -0.035065
Sum of electronic and zero-point Energies= -91.216462
Sum of electronic and thermal Energies= -91.209408
Sum of electronic and thermal Enthalpies= -91.208464
Sum of electronic and thermal Free Energies= -91.253193
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 5.472 17.430 94.140
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 44.146
Rotational 0.889 2.981 28.767
Vibrational 3.694 11.469 21.226
Vibration 1 0.595 1.979 4.964
Vibration 2 0.595 1.979 4.964
Vibration 3 0.596 1.977 4.734
Vibration 4 0.624 1.885 2.489
Vibration 5 0.643 1.825 2.038
Vibration 6 0.643 1.825 2.038
Q Log10(Q) Ln(Q)
Total Bot 0.134450D+17 16.128561 37.137384
Total V=0 0.785698D+17 16.895256 38.902764
Vib (Bot) 0.852815D+02 1.930855 4.445957
Vib (Bot) 1 0.445395D+01 0.648745 1.493792
Vib (Bot) 2 0.445392D+01 0.648743 1.493785
Vib (Bot) 3 0.396355D+01 0.598084 1.377140
Vib (Bot) 4 0.122124D+01 0.086802 0.199870
Vib (Bot) 5 0.942410D+00 -0.025760 -0.059315
Vib (Bot) 6 0.942410D+00 -0.025760 -0.059315
Vib (V=0) 0.498367D+03 2.697549 6.211337
Vib (V=0) 1 0.498193D+01 0.697397 1.605817
Vib (V=0) 2 0.498190D+01 0.697395 1.605811
Vib (V=0) 3 0.449496D+01 0.652726 1.502958
Vib (V=0) 4 0.181964D+01 0.259984 0.598636
Vib (V=0) 5 0.156683D+01 0.195023 0.449058
Vib (V=0) 6 0.156683D+01 0.195023 0.449057
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.364913D+09 8.562190 19.715171
Rotational 0.432033D+06 5.635517 12.976256
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 81 0.000000000 0.000000000 0.000000000
2 35 0.000000000 0.000001755 0.000000000
3 35 -0.000001520 -0.000000877 0.000000000
4 35 0.000001520 -0.000000877 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000001755 RMS 0.000000877
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 0.12709
Y1 0.00000 0.12709
Z1 0.00000 0.00000 0.01130
X2 -0.00204 0.00000 0.00000 0.00314
Y2 0.00000 -0.08268 0.00000 0.00000 0.08410
Z2 0.00000 0.00000 -0.00377 0.00000 0.00000
X3 -0.06252 -0.03492 0.00000 -0.00055 0.00187
Y3 -0.03492 -0.02220 0.00000 -0.00215 -0.00071
Z3 0.00000 0.00000 -0.00377 0.00000 0.00000
X4 -0.06252 0.03492 0.00000 -0.00055 -0.00187
Y4 0.03492 -0.02220 0.00000 0.00215 -0.00071
Z4 0.00000 0.00000 -0.00377 0.00000 0.00000
Z2 X3 Y3 Z3 X4
Z2 0.00129
X3 0.00000 0.06386
Y3 0.00000 0.03506 0.02338
Z3 0.00124 0.00000 0.00000 0.00129
X4 0.00000 -0.00079 0.00201 0.00000 0.06386
Y4 0.00000 -0.00201 -0.00047 0.00000 -0.03506
Z4 0.00124 0.00000 0.00000 0.00124 0.00000
Y4 Z4
Y4 0.02338
Z4 0.00000 0.00129
ITU= 0
Eigenvalues --- 0.00753 0.00753 0.01477 0.08157 0.20621
Eigenvalues --- 0.20621
Angle between quadratic step and forces= 0.00 degrees.
ClnCor: largest displacement from symmetrization is 1.39D-10 for atom 4.
Linear search not attempted -- first point.
ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 4.
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 5.00958 0.00000 0.00000 0.00002 0.00002 5.00960
Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X3 -4.33842 0.00000 0.00000 -0.00002 -0.00002 -4.33844
Y3 -2.50479 0.00000 0.00000 -0.00001 -0.00001 -2.50480
Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X4 4.33842 0.00000 0.00000 0.00002 0.00002 4.33844
Y4 -2.50479 0.00000 0.00000 -0.00001 -0.00001 -2.50480
Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000011 0.001200 YES
Predicted change in Energy=-5.660901D-11
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1|1|UNPC-CHWS-102|Freq|RB3LYP|LANL2DZ|Br3Tl1|KA1510|21-Feb-2013|0||# f req b3lyp/lanl2dz geom=connectivity||TlBr3 Frequency||0,1|Tl,0.,0.0000 001882,0.|Br,0.0000004282,2.650953,0.|Br,-2.2957926934,-1.3254758469,0 .|Br,2.2957922652,-1.3254765886,0.||Version=EM64W-G09RevC.01|State=1-A 1'|HF=-91.2181285|RMSD=4.464e-010|RMSF=8.773e-007|ZeroPoint=0.0016668| Thermal=0.00872|Dipole=0.,0.,0.|DipoleDeriv=1.7586885,0.,0.,0.,1.75856 65,0.,0.,0.,0.8116981,-0.3705117,0.,0.,0.,-0.8018618,0.,0.,0.,-0.27056 88,-0.6940564,-0.1867753,0.,-0.1868043,-0.4783508,0.,0.,0.,-0.2705667, -0.6940563,0.1867754,0.,0.1868044,-0.4783509,0.,0.,0.,-0.2705667|Polar =116.6781781,0.,116.6804075,0.,0.,27.7982667|PG=D03H [O(Tl1),3C2(Br1)] |NImag=0||0.12709072,0.,0.12709066,0.,0.,0.01130452,-0.00204477,-0.000 00001,0.,0.00313767,-0.00000001,-0.08268263,0.,0.00000001,0.08409908,0 .,0.,-0.00376829,0.,0.,0.00128695,-0.06252308,-0.03491717,0.,-0.000546 45,0.00186700,0.,0.06385874,-0.03491712,-0.02220411,0.,-0.00214721,-0. 00070823,0.,0.03505731,0.02337801,0.,0.,-0.00376820,0.,0.,0.00124067,0 .,0.,0.00128695,-0.06252306,0.03491718,0.,-0.00054645,-0.00186700,0.,- 0.00078912,0.00200711,0.,0.06385872,0.03491713,-0.02220413,0.,0.002147 21,-0.00070823,0.,-0.00200711,-0.00046556,0.,-0.03505732,0.02337803,0. ,0.,-0.00376820,0.,0.,0.00124067,0.,0.,0.00124067,0.,0.,0.00128695||0. ,0.,0.,0.,-0.00000175,0.,0.00000152,0.00000088,0.,-0.00000152,0.000000 88,0.|||@
ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 18:27:31 2013.