File:TLBR3 Frequency.txt
No file by this name exists.
Entering Link 1 = C:\G09W\l1.exe PID= 3164.
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Cite this work as:
Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010
10-Mar-2012
******************************************
%chk=F:\3rd Year Imperial\Computational lab\Inorganic\TLBR3_frequency.chk
-----------------------------------------------------
# freq b3lyp/lanl2dz geom=connectivity pop=(full,nbo)
-----------------------------------------------------
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=3,18=1,28=1/1,7;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
----------
TlBr3_Freq
----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
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 262144 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= 50 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= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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=1427276.
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=1311615.
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
Molecular Orbital Coefficients:
1 2 3 4 5
(E')--O (E')--O (A1')--O (E")--O (E")--O
Eigenvalues -- -0.86511 -0.86511 -0.86089 -0.85379 -0.85379
1 1 Tl 1S 0.00000 0.00000 -0.01203 0.00000 0.00000
2 2S 0.00000 0.00000 -0.01042 0.00000 0.00000
3 3PX 0.00000 -0.01444 0.00000 0.00000 0.00000
4 3PY -0.01444 0.00000 0.00000 0.00000 0.00000
5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PX 0.00000 0.01388 0.00000 0.00000 0.00000
7 4PY 0.01388 0.00000 0.00000 0.00000 0.00000
8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 5D 0 0.00000 0.00000 0.61912 0.00000 0.00000
10 5D+1 0.00000 0.00000 0.00000 0.64520 0.00000
11 5D-1 0.00000 0.00000 0.00000 0.00000 0.64520
12 5D+2 0.61321 0.00000 0.00000 0.00000 0.00000
13 5D-2 0.00000 0.61321 0.00000 0.00000 0.00000
14 6D 0 0.00000 0.00000 0.46285 0.00000 0.00000
15 6D+1 0.00000 0.00000 0.00000 0.47836 0.00000
16 6D-1 0.00000 0.00000 0.00000 0.00000 0.47836
17 6D+2 0.46072 0.00000 0.00000 0.00000 0.00000
18 6D-2 0.00000 0.46072 0.00000 0.00000 0.00000
19 2 Br 1S -0.05644 0.00000 -0.03699 0.00000 0.00000
20 2S -0.15315 0.00000 -0.09814 0.00000 0.00000
21 3PX 0.00000 0.00552 0.00000 0.00000 0.00000
22 3PY 0.03920 0.00000 0.02449 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00518
24 4PX 0.00000 0.01274 0.00000 0.00000 0.00000
25 4PY 0.02251 0.00000 0.01602 0.00000 0.00000
26 4PZ 0.00000 0.00000 0.00000 0.00000 0.01745
27 3 Br 1S 0.02822 0.04888 -0.03699 0.00000 0.00000
28 2S 0.07657 0.13263 -0.09814 0.00000 0.00000
29 3PX 0.01458 0.03078 -0.02121 0.00000 0.00000
30 3PY 0.01394 0.01458 -0.01225 0.00000 0.00000
31 3PZ 0.00000 0.00000 0.00000 -0.00448 -0.00259
32 4PX 0.00423 0.02006 -0.01387 0.00000 0.00000
33 4PY 0.01518 0.00423 -0.00801 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.00000 -0.01511 -0.00872
35 4 Br 1S 0.02822 -0.04888 -0.03699 0.00000 0.00000
36 2S 0.07657 -0.13263 -0.09814 0.00000 0.00000
37 3PX -0.01458 0.03078 0.02121 0.00000 0.00000
38 3PY 0.01394 -0.01458 -0.01225 0.00000 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00448 -0.00259
40 4PX -0.00423 0.02006 0.01387 0.00000 0.00000
41 4PY 0.01518 -0.00423 -0.00801 0.00000 0.00000
42 4PZ 0.00000 0.00000 0.00000 0.01511 -0.00872
6 7 8 9 10
(A1')--O (E')--O (E')--O (A1')--O (E')--O
Eigenvalues -- -0.76896 -0.75847 -0.75847 -0.46888 -0.35597
1 1 Tl 1S 0.05603 0.00000 0.00000 0.24918 0.00000
2 2S 0.10244 0.00000 0.00000 0.53573 0.00000
3 3PX 0.00000 0.00000 -0.05018 0.00000 -0.25125
4 3PY 0.00000 0.05018 0.00000 0.00000 0.00000
5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PX 0.00000 0.00000 -0.00138 0.00000 -0.00440
7 4PY 0.00000 0.00138 0.00000 0.00000 0.00000
8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 5D 0 0.17649 0.00000 0.00000 0.02905 0.00000
10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000
11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000
12 5D+2 0.00000 0.18770 0.00000 0.00000 0.00000
13 5D-2 0.00000 0.00000 -0.18770 0.00000 -0.06132
14 6D 0 0.12111 0.00000 0.00000 0.00810 0.00000
15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 6D+2 0.00000 0.12810 0.00000 0.00000 0.00000
18 6D-2 0.00000 0.00000 -0.12810 0.00000 -0.02299
19 2 Br 1S 0.15414 0.22489 0.00000 -0.05608 0.00000
20 2S 0.40528 0.59771 0.00000 -0.18888 0.00000
21 3PX 0.00000 0.00000 -0.00378 0.00000 -0.13205
22 3PY -0.03095 -0.03418 0.00000 -0.16874 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PX 0.00000 0.00000 -0.00405 0.00000 -0.12689
25 4PY -0.01522 -0.01695 0.00000 -0.11292 0.00000
26 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
27 3 Br 1S 0.15414 -0.11244 0.19476 -0.05608 -0.03056
28 2S 0.40528 -0.29885 0.51763 -0.18888 -0.10077
29 3PX 0.02680 -0.01644 0.02469 0.14613 0.26155
30 3PY 0.01547 -0.00571 0.01644 0.08437 0.22724
31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PX 0.01318 -0.00910 0.01170 0.09779 0.21403
33 4PY 0.00761 -0.00120 0.00910 0.05646 0.19683
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 4 Br 1S 0.15414 -0.11244 -0.19476 -0.05608 0.03056
36 2S 0.40528 -0.29885 -0.51763 -0.18888 0.10077
37 3PX -0.02680 0.01644 0.02469 -0.14613 0.26155
38 3PY 0.01547 -0.00571 -0.01644 0.08437 -0.22724
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 4PX -0.01318 0.00910 0.01170 -0.09779 0.21403
41 4PY 0.00761 -0.00120 -0.00910 0.05646 -0.19683
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(E')--O (A2")--O (E")--O (E")--O (E')--O
Eigenvalues -- -0.35597 -0.32778 -0.31487 -0.31487 -0.31482
1 1 Tl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 3PY -0.25125 0.00000 0.00000 0.00000 -0.01296
5 3PZ 0.00000 0.14167 0.00000 0.00000 0.00000
6 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 4PY -0.00440 0.00000 0.00000 0.00000 0.06183
8 4PZ 0.00000 0.08432 0.00000 0.00000 0.00000
9 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000
10 5D+1 0.00000 0.00000 0.00000 0.04926 0.00000
11 5D-1 0.00000 0.00000 -0.04926 0.00000 0.00000
12 5D+2 -0.06132 0.00000 0.00000 0.00000 -0.07963
13 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 6D+1 0.00000 0.00000 0.00000 0.01563 0.00000
16 6D-1 0.00000 0.00000 -0.01563 0.00000 0.00000
17 6D+2 -0.02299 0.00000 0.00000 0.00000 -0.02830
18 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Br 1S 0.03528 0.00000 0.00000 0.00000 0.00112
20 2S 0.11635 0.00000 0.00000 0.00000 -0.01166
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.39275 0.00000 0.00000 0.00000 0.15882
23 3PZ 0.00000 0.30082 0.44637 0.00000 0.00000
24 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
25 4PY 0.32767 0.00000 0.00000 0.00000 0.15632
26 4PZ 0.00000 0.27862 0.44499 0.00000 0.00000
27 3 Br 1S -0.01764 0.00000 0.00000 0.00000 -0.00056
28 2S -0.05818 0.00000 0.00000 0.00000 0.00583
29 3PX 0.22724 0.00000 0.00000 0.00000 -0.11293
30 3PY -0.00085 0.00000 0.00000 0.00000 0.35442
31 3PZ 0.00000 0.30082 -0.22318 0.38657 0.00000
32 4PX 0.19683 0.00000 0.00000 0.00000 -0.10716
33 4PY -0.01325 0.00000 0.00000 0.00000 0.34193
34 4PZ 0.00000 0.27862 -0.22250 0.38538 0.00000
35 4 Br 1S -0.01764 0.00000 0.00000 0.00000 -0.00056
36 2S -0.05818 0.00000 0.00000 0.00000 0.00583
37 3PX -0.22724 0.00000 0.00000 0.00000 0.11293
38 3PY -0.00085 0.00000 0.00000 0.00000 0.35442
39 3PZ 0.00000 0.30082 -0.22318 -0.38657 0.00000
40 4PX -0.19683 0.00000 0.00000 0.00000 0.10716
41 4PY -0.01325 0.00000 0.00000 0.00000 0.34193
42 4PZ 0.00000 0.27862 -0.22250 -0.38538 0.00000
16 17 18 19 20
(E')--O (A2')--O (A1')--V (A2")--V (E')--V
Eigenvalues -- -0.31482 -0.31093 -0.18786 -0.08859 -0.00119
1 1 Tl 1S 0.00000 0.00000 0.23675 0.00000 0.00000
2 2S 0.00000 0.00000 0.76252 0.00000 0.00000
3 3PX -0.01296 0.00000 0.00000 0.00000 0.49931
4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 3PZ 0.00000 0.00000 0.00000 0.60322 0.00000
6 4PX 0.06183 0.00000 0.00000 0.00000 0.96225
7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 4PZ 0.00000 0.00000 0.00000 0.54214 0.00000
9 5D 0 0.00000 0.00000 -0.08338 0.00000 0.00000
10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000
11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000
12 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000
13 5D-2 -0.07963 0.00000 0.00000 0.00000 -0.06759
14 6D 0 0.00000 0.00000 -0.03320 0.00000 0.00000
15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 6D-2 -0.02830 0.00000 0.00000 0.00000 -0.01476
19 2 Br 1S 0.00000 0.00000 -0.03034 0.00000 0.00000
20 2S 0.00000 0.00000 -0.13537 0.00000 0.00000
21 3PX 0.41962 0.32145 0.00000 0.00000 -0.15395
22 3PY 0.00000 0.00000 0.29063 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 -0.13751 0.00000
24 4PX 0.40380 0.31216 0.00000 0.00000 -0.19839
25 4PY 0.00000 0.00000 0.35097 0.00000 0.00000
26 4PZ 0.00000 0.00000 0.00000 -0.18556 0.00000
27 3 Br 1S -0.00097 0.00000 -0.03034 0.00000 0.07634
28 2S 0.01010 0.00000 -0.13537 0.00000 0.43821
29 3PX 0.22402 -0.16073 -0.25169 0.00000 0.07704
30 3PY -0.11293 0.27839 -0.14531 0.00000 0.13336
31 3PZ 0.00000 0.00000 0.00000 -0.13751 0.00000
32 4PX 0.21819 -0.15608 -0.30395 0.00000 0.20638
33 4PY -0.10716 0.27034 -0.17549 0.00000 0.23369
34 4PZ 0.00000 0.00000 0.00000 -0.18556 0.00000
35 4 Br 1S 0.00097 0.00000 -0.03034 0.00000 -0.07634
36 2S -0.01010 0.00000 -0.13537 0.00000 -0.43821
37 3PX 0.22402 -0.16073 0.25169 0.00000 0.07704
38 3PY 0.11293 -0.27839 -0.14531 0.00000 -0.13336
39 3PZ 0.00000 0.00000 0.00000 -0.13751 0.00000
40 4PX 0.21819 -0.15608 0.30395 0.00000 0.20638
41 4PY 0.10716 -0.27034 -0.17549 0.00000 -0.23369
42 4PZ 0.00000 0.00000 0.00000 -0.18556 0.00000
21 22 23 24 25
(E')--V (A2")--V (E')--V (E')--V (E")--V
Eigenvalues -- -0.00119 0.13191 0.14340 0.14340 0.48263
1 1 Tl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3PX 0.00000 0.00000 0.00000 1.39746 0.00000
4 3PY 0.49931 0.00000 1.39746 0.00000 0.00000
5 3PZ 0.00000 -1.18739 0.00000 0.00000 0.00000
6 4PX 0.00000 0.00000 0.00000 -1.32371 0.00000
7 4PY 0.96225 0.00000 -1.32371 0.00000 0.00000
8 4PZ 0.00000 1.32102 0.00000 0.00000 0.00000
9 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000
10 5D+1 0.00000 0.00000 0.00000 0.00000 0.10149
11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000
12 5D+2 -0.06759 0.00000 -0.02506 0.00000 0.00000
13 5D-2 0.00000 0.00000 0.00000 -0.02506 0.00000
14 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03708
16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 6D+2 -0.01476 0.00000 -0.01000 0.00000 0.00000
18 6D-2 0.00000 0.00000 0.00000 -0.01000 0.00000
19 2 Br 1S -0.08814 0.00000 0.01086 0.00000 0.00000
20 2S -0.50600 0.00000 0.22696 0.00000 0.00000
21 3PX 0.00000 0.00000 0.00000 0.02265 0.00000
22 3PY 0.15404 0.00000 0.16910 0.00000 0.00000
23 3PZ 0.00000 -0.04509 0.00000 0.00000 0.00000
24 4PX 0.00000 0.00000 0.00000 0.08773 0.00000
25 4PY 0.34130 0.00000 0.24750 0.00000 0.00000
26 4PZ 0.00000 -0.09343 0.00000 0.00000 0.00000
27 3 Br 1S 0.04407 0.00000 -0.00543 -0.00940 0.00000
28 2S 0.25300 0.00000 -0.11348 -0.19655 0.00000
29 3PX 0.13336 0.00000 0.06341 0.13249 0.00000
30 3PY -0.07695 0.00000 0.05927 0.06341 0.00000
31 3PZ 0.00000 -0.04509 0.00000 0.00000 -0.88149
32 4PX 0.23369 0.00000 0.06918 0.20755 0.00000
33 4PY -0.06347 0.00000 0.12767 0.06918 0.00000
34 4PZ 0.00000 -0.09343 0.00000 0.00000 0.88232
35 4 Br 1S 0.04407 0.00000 -0.00543 0.00940 0.00000
36 2S 0.25300 0.00000 -0.11348 0.19655 0.00000
37 3PX -0.13336 0.00000 -0.06341 0.13249 0.00000
38 3PY -0.07695 0.00000 0.05927 -0.06341 0.00000
39 3PZ 0.00000 -0.04509 0.00000 0.00000 0.88149
40 4PX -0.23369 0.00000 -0.06918 0.20755 0.00000
41 4PY -0.06347 0.00000 0.12767 -0.06918 0.00000
42 4PZ 0.00000 -0.09343 0.00000 0.00000 -0.88232
26 27 28 29 30
(E")--V (E')--V (E')--V (A2')--V (A1')--V
Eigenvalues -- 0.48263 0.51710 0.51710 0.51920 0.53229
1 1 Tl 1S 0.00000 0.00000 0.00000 0.00000 0.09345
2 2S 0.00000 0.00000 0.00000 0.00000 0.71815
3 3PX 0.00000 0.00000 -0.36170 0.00000 0.00000
4 3PY 0.00000 0.36170 0.00000 0.00000 0.00000
5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PX 0.00000 0.00000 -0.35171 0.00000 0.00000
7 4PY 0.00000 0.35171 0.00000 0.00000 0.00000
8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 5D 0 0.00000 0.00000 0.00000 0.00000 -0.03378
10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000
11 5D-1 -0.10149 0.00000 0.00000 0.00000 0.00000
12 5D+2 0.00000 0.04738 0.00000 0.00000 0.00000
13 5D-2 0.00000 0.00000 -0.04738 0.00000 0.00000
14 6D 0 0.00000 0.00000 0.00000 0.00000 -0.06309
15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 6D-1 0.03708 0.00000 0.00000 0.00000 0.00000
17 6D+2 0.00000 -0.07595 0.00000 0.00000 0.00000
18 6D-2 0.00000 0.00000 0.07595 0.00000 0.00000
19 2 Br 1S 0.00000 -0.04431 0.00000 0.00000 -0.02653
20 2S 0.00000 -0.22161 0.00000 0.00000 -0.11502
21 3PX 0.00000 0.00000 -0.81910 -0.72933 0.00000
22 3PY 0.00000 -0.63822 0.00000 0.00000 -0.75243
23 3PZ -1.01786 0.00000 0.00000 0.00000 0.00000
24 4PX 0.00000 0.00000 0.91866 0.74875 0.00000
25 4PY 0.00000 0.85797 0.00000 0.00000 0.93659
26 4PZ 1.01881 0.00000 0.00000 0.00000 0.00000
27 3 Br 1S 0.00000 0.02215 -0.03837 0.00000 -0.02653
28 2S 0.00000 0.11080 -0.19192 0.00000 -0.11502
29 3PX 0.00000 -0.63104 0.27389 0.36466 0.65162
30 3PY 0.00000 0.45477 0.63104 -0.63162 0.37621
31 3PZ 0.50893 0.00000 0.00000 0.00000 0.00000
32 4PX 0.00000 0.76930 -0.41382 -0.37438 -0.81111
33 4PY 0.00000 -0.47450 -0.76930 0.64844 -0.46829
34 4PZ -0.50941 0.00000 0.00000 0.00000 0.00000
35 4 Br 1S 0.00000 0.02215 0.03837 0.00000 -0.02653
36 2S 0.00000 0.11080 0.19192 0.00000 -0.11502
37 3PX 0.00000 0.63104 0.27389 0.36466 -0.65162
38 3PY 0.00000 0.45477 -0.63104 0.63162 0.37621
39 3PZ 0.50893 0.00000 0.00000 0.00000 0.00000
40 4PX 0.00000 -0.76930 -0.41382 -0.37438 0.81111
41 4PY 0.00000 -0.47450 0.76930 -0.64844 -0.46829
42 4PZ -0.50941 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(E')--V (E')--V (A2")--V (E")--V (E")--V
Eigenvalues -- 0.54091 0.54091 0.56384 1.27974 1.27974
1 1 Tl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3PX 0.41583 0.00000 0.00000 0.00000 0.00000
4 3PY 0.00000 0.41583 0.00000 0.00000 0.00000
5 3PZ 0.00000 0.00000 0.03317 0.00000 0.00000
6 4PX -0.37985 0.00000 0.00000 0.00000 0.00000
7 4PY 0.00000 -0.37985 0.00000 0.00000 0.00000
8 4PZ 0.00000 0.00000 -0.53417 0.00000 0.00000
9 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000
10 5D+1 0.00000 0.00000 0.00000 -1.02814 0.00000
11 5D-1 0.00000 0.00000 0.00000 0.00000 -1.02814
12 5D+2 0.00000 -0.06758 0.00000 0.00000 0.00000
13 5D-2 -0.06758 0.00000 0.00000 0.00000 0.00000
14 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 6D+1 0.00000 0.00000 0.00000 1.12880 0.00000
16 6D-1 0.00000 0.00000 0.00000 0.00000 1.12880
17 6D+2 0.00000 -0.04982 0.00000 0.00000 0.00000
18 6D-2 -0.04982 0.00000 0.00000 0.00000 0.00000
19 2 Br 1S 0.00000 -0.00016 0.00000 0.00000 0.00000
20 2S 0.00000 0.05210 0.00000 0.00000 0.00000
21 3PX -0.63206 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 -0.84046 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 -0.74650 0.00000 0.12256
24 4PX 0.68454 0.00000 0.00000 0.00000 0.00000
25 4PY 0.00000 0.98420 0.00000 0.00000 0.00000
26 4PZ 0.00000 0.00000 0.86500 0.00000 -0.18541
27 3 Br 1S 0.00014 0.00008 0.00000 0.00000 0.00000
28 2S -0.04512 -0.02605 0.00000 0.00000 0.00000
29 3PX -0.78836 -0.09024 0.00000 0.00000 0.00000
30 3PY -0.09024 -0.68416 0.00000 0.00000 0.00000
31 3PZ 0.00000 0.00000 -0.74650 -0.10614 -0.06128
32 4PX 0.90928 0.12975 0.00000 0.00000 0.00000
33 4PY 0.12975 0.75946 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00000 0.86500 0.16057 0.09270
35 4 Br 1S -0.00014 0.00008 0.00000 0.00000 0.00000
36 2S 0.04512 -0.02605 0.00000 0.00000 0.00000
37 3PX -0.78836 0.09024 0.00000 0.00000 0.00000
38 3PY 0.09024 -0.68416 0.00000 0.00000 0.00000
39 3PZ 0.00000 0.00000 -0.74650 0.10614 -0.06128
40 4PX 0.90928 -0.12975 0.00000 0.00000 0.00000
41 4PY -0.12975 0.75946 0.00000 0.00000 0.00000
42 4PZ 0.00000 0.00000 0.86500 -0.16057 0.09270
36 37 38 39 40
(A1')--V (E')--V (E')--V (A1')--V (A1')--V
Eigenvalues -- 1.28964 1.31982 1.31982 8.40911 17.75949
1 1 Tl 1S -0.04354 0.00000 0.00000 -1.47881 -0.15114
2 2S -0.13485 0.00000 0.00000 1.50635 0.54495
3 3PX 0.00000 -0.15669 0.00000 0.00000 0.00000
4 3PY 0.00000 0.00000 -0.15669 0.00000 0.00000
5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PX 0.00000 0.01902 0.00000 0.00000 0.00000
7 4PY 0.00000 0.00000 0.01902 0.00000 0.00000
8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 5D 0 -1.03364 0.00000 0.00000 0.03080 0.05626
10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000
11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000
12 5D+2 0.00000 0.00000 -1.03338 0.00000 0.00000
13 5D-2 0.00000 -1.03338 0.00000 0.00000 0.00000
14 6D 0 1.14434 0.00000 0.00000 -0.05919 -0.12641
15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 6D+2 0.00000 0.00000 1.16342 0.00000 0.00000
18 6D-2 0.00000 1.16342 0.00000 0.00000 0.00000
19 2 Br 1S 0.01868 0.00000 0.03036 -0.08344 0.82773
20 2S 0.04620 0.00000 0.06877 -0.10693 -0.80837
21 3PX 0.00000 0.10293 0.00000 0.00000 0.00000
22 3PY 0.02557 0.00000 0.01996 0.01524 -0.06952
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PX 0.00000 -0.15334 0.00000 0.00000 0.00000
25 4PY -0.13877 0.00000 -0.21394 0.09725 0.18527
26 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
27 3 Br 1S 0.01868 -0.02629 -0.01518 -0.08344 0.82773
28 2S 0.04620 -0.05956 -0.03439 -0.10693 -0.80837
29 3PX -0.02215 0.04071 -0.03593 -0.01320 0.06021
30 3PY -0.01279 -0.03593 0.08219 -0.00762 0.03476
31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PX 0.12018 -0.19879 -0.02624 -0.08422 -0.16045
33 4PY 0.06939 -0.02624 -0.16849 -0.04862 -0.09263
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 4 Br 1S 0.01868 0.02629 -0.01518 -0.08344 0.82773
36 2S 0.04620 0.05956 -0.03439 -0.10693 -0.80837
37 3PX 0.02215 0.04071 0.03593 0.01320 -0.06021
38 3PY -0.01279 0.03593 0.08219 -0.00762 0.03476
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 4PX -0.12018 -0.19879 0.02624 0.08422 0.16045
41 4PY 0.06939 0.02624 -0.16849 -0.04862 -0.09263
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42
(E')--V (E')--V
Eigenvalues -- 18.29790 18.29790
1 1 Tl 1S 0.00000 0.00000
2 2S 0.00000 0.00000
3 3PX 0.15161 0.00000
4 3PY 0.00000 -0.15161
5 3PZ 0.00000 0.00000
6 4PX 0.37678 0.00000
7 4PY 0.00000 -0.37678
8 4PZ 0.00000 0.00000
9 5D 0 0.00000 0.00000
10 5D+1 0.00000 0.00000
11 5D-1 0.00000 0.00000
12 5D+2 0.00000 -0.06112
13 5D-2 0.06112 0.00000
14 6D 0 0.00000 0.00000
15 6D+1 0.00000 0.00000
16 6D-1 0.00000 0.00000
17 6D+2 0.00000 0.13687
18 6D-2 -0.13687 0.00000
19 2 Br 1S 0.00000 -1.18494
20 2S 0.00000 1.24150
21 3PX 0.06574 0.00000
22 3PY 0.00000 0.07280
23 3PZ 0.00000 0.00000
24 4PX -0.15411 0.00000
25 4PY 0.00000 -0.21920
26 4PZ 0.00000 0.00000
27 3 Br 1S -1.02619 0.59247
28 2S 1.07517 -0.62075
29 3PX -0.03817 0.05999
30 3PY -0.05999 -0.03110
31 3PZ 0.00000 0.00000
32 4PX 0.12587 -0.16165
33 4PY 0.16165 0.06079
34 4PZ 0.00000 0.00000
35 4 Br 1S 1.02619 0.59247
36 2S -1.07517 -0.62075
37 3PX -0.03817 -0.05999
38 3PY 0.05999 -0.03110
39 3PZ 0.00000 0.00000
40 4PX 0.12587 0.16165
41 4PY -0.16165 0.06079
42 4PZ 0.00000 0.00000
Density Matrix:
1 2 3 4 5
1 1 Tl 1S 0.13075
2 2S 0.27872 0.59522
3 3PX 0.00000 0.00000 0.13205
4 3PY 0.00000 0.00000 0.00000 0.13205
5 3PZ 0.00000 0.00000 0.00000 0.00000 0.04014
6 4PX 0.00000 0.00000 0.00035 0.00000 0.00000
7 4PY 0.00000 0.00000 0.00000 0.00035 0.00000
8 4PZ 0.00000 0.00000 0.00000 0.00000 0.02389
9 5D 0 0.01935 0.05438 0.00000 0.00000 0.00000
10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000
11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000
12 5D+2 0.00000 0.00000 0.00000 0.03400 0.00000
13 5D-2 0.00000 0.00000 0.03400 0.00000 0.00000
14 6D 0 0.00647 0.02384 0.00000 0.00000 0.00000
15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 6D+2 0.00000 0.00000 0.00000 0.01183 0.00000
18 6D-2 0.00000 0.00000 0.01183 0.00000 0.00000
19 2 Br 1S -0.00979 -0.02774 0.00000 0.00644 0.00000
20 2S -0.04635 -0.11730 0.00000 0.00624 0.00000
21 3PX 0.00000 0.00000 0.05570 0.00000 0.00000
22 3PY -0.08815 -0.18765 0.00000 -0.20604 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.08524
24 4PX 0.00000 0.00000 0.05334 0.00000 0.00000
25 4PY -0.05836 -0.12444 0.00000 -0.17106 0.00000
26 4PZ 0.00000 0.00000 0.00000 0.00000 0.07895
27 3 Br 1S -0.00979 -0.02774 -0.00558 -0.00322 0.00000
28 2S -0.04635 -0.11730 -0.00540 -0.00312 0.00000
29 3PX 0.07634 0.16251 -0.14060 -0.11334 0.00000
30 3PY 0.04408 0.09382 -0.11334 -0.00973 0.00000
31 3PZ 0.00000 0.00000 0.00000 0.00000 0.08524
32 4PX 0.05054 0.10777 -0.11496 -0.09717 0.00000
33 4PY 0.02918 0.06222 -0.09717 -0.00276 0.00000
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.07895
35 4 Br 1S -0.00979 -0.02774 0.00558 -0.00322 0.00000
36 2S -0.04635 -0.11730 0.00540 -0.00312 0.00000
37 3PX -0.07634 -0.16251 -0.14060 0.11334 0.00000
38 3PY 0.04408 0.09382 0.11334 -0.00973 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08524
40 4PX -0.05054 -0.10777 -0.11496 0.09717 0.00000
41 4PY 0.02918 0.06222 0.09717 -0.00276 0.00000
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.07895
6 7 8 9 10
6 4PX 0.00807
7 4PY 0.00000 0.00807
8 4PZ 0.00000 0.00000 0.01422
9 5D 0 0.00000 0.00000 0.00000 0.83061
10 5D+1 0.00000 0.00000 0.00000 0.00000 0.83742
11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000
12 5D+2 0.00000 0.00823 0.00000 0.00000 0.00000
13 5D-2 0.00823 0.00000 0.00000 0.00000 0.00000
14 6D 0 0.00000 0.00000 0.00000 0.61634 0.00000
15 6D+1 0.00000 0.00000 0.00000 0.00000 0.61881
16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 6D+2 0.00000 0.00984 0.00000 0.00000 0.00000
18 6D-2 0.00984 0.00000 0.00000 0.00000 0.00000
19 2 Br 1S 0.00000 -0.00112 0.00000 0.00534 0.00000
20 2S 0.00000 -0.00506 0.00000 0.01056 0.00000
21 3PX 0.05322 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.01718 0.00000 0.00960 0.00000
23 3PZ 0.00000 0.00000 0.05073 0.00000 0.00000
24 4PX 0.05142 0.00000 0.00000 0.00000 0.00000
25 4PY 0.00000 0.01703 0.00000 0.00790 0.00000
26 4PZ 0.00000 0.00000 0.04699 0.00000 0.00000
27 3 Br 1S 0.00097 0.00056 0.00000 0.00534 0.00000
28 2S 0.00438 0.00253 0.00000 0.01056 0.00000
29 3PX 0.02619 -0.01560 0.00000 -0.00831 0.00000
30 3PY -0.01560 0.04421 0.00000 -0.00480 0.00000
31 3PZ 0.00000 0.00000 0.05073 0.00000 0.03230
32 4PX 0.02562 -0.01489 0.00000 -0.00684 0.00000
33 4PY -0.01489 0.04282 0.00000 -0.00395 0.00000
34 4PZ 0.00000 0.00000 0.04699 0.00000 0.01847
35 4 Br 1S -0.00097 0.00056 0.00000 0.00534 0.00000
36 2S -0.00438 0.00253 0.00000 0.01056 0.00000
37 3PX 0.02619 0.01560 0.00000 0.00831 0.00000
38 3PY 0.01560 0.04421 0.00000 -0.00480 0.00000
39 3PZ 0.00000 0.00000 0.05073 0.00000 -0.03230
40 4PX 0.02562 0.01489 0.00000 0.00684 0.00000
41 4PY 0.01489 0.04282 0.00000 -0.00395 0.00000
42 4PZ 0.00000 0.00000 0.04699 0.00000 -0.01847
11 12 13 14 15
11 5D-1 0.83742
12 5D+2 0.00000 0.84273
13 5D-2 0.00000 0.00000 0.84273
14 6D 0 0.00000 0.00000 0.00000 0.45792
15 6D+1 0.00000 0.00000 0.00000 0.00000 0.45814
16 6D-1 0.61881 0.00000 0.00000 0.00000 0.00000
17 6D+2 0.00000 0.62045 0.00000 0.00000 0.00000
18 6D-2 0.00000 0.00000 0.62045 0.00000 0.00000
19 2 Br 1S 0.00000 0.01070 0.00000 0.00218 0.00000
20 2S 0.00000 0.02415 0.00000 0.00426 0.00000
21 3PX 0.00000 0.00000 -0.04244 0.00000 0.00000
22 3PY 0.00000 -0.03821 0.00000 0.01244 0.00000
23 3PZ -0.03730 0.00000 0.00000 0.00000 0.00000
24 4PX 0.00000 0.00000 -0.03160 0.00000 0.00000
25 4PY 0.00000 -0.04384 0.00000 0.00931 0.00000
26 4PZ -0.02133 0.00000 0.00000 0.00000 0.00000
27 3 Br 1S 0.00000 -0.00535 -0.00927 0.00218 0.00000
28 2S 0.00000 -0.01207 -0.02091 0.00426 0.00000
29 3PX 0.00000 0.00183 -0.03927 -0.01077 0.00000
30 3PY 0.00000 -0.04139 0.00183 -0.00622 0.00000
31 3PZ 0.01865 0.00000 0.00000 0.00000 0.00779
32 4PX 0.00000 -0.00530 -0.04078 -0.00807 0.00000
33 4PY 0.00000 -0.03466 -0.00530 -0.00466 0.00000
34 4PZ 0.01066 0.00000 0.00000 0.00000 -0.00241
35 4 Br 1S 0.00000 -0.00535 0.00927 0.00218 0.00000
36 2S 0.00000 -0.01207 0.02091 0.00426 0.00000
37 3PX 0.00000 -0.00183 -0.03927 0.01077 0.00000
38 3PY 0.00000 -0.04139 -0.00183 -0.00622 0.00000
39 3PZ 0.01865 0.00000 0.00000 0.00000 -0.00779
40 4PX 0.00000 0.00530 -0.04078 0.00807 0.00000
41 4PY 0.00000 -0.03466 0.00530 -0.00466 0.00000
42 4PZ 0.01066 0.00000 0.00000 0.00000 0.00241
16 17 18 19 20
16 6D-1 0.45814
17 6D+2 0.00000 0.46000
18 6D-2 0.00000 0.00000 0.46000
19 2 Br 1S 0.00000 0.00393 0.00000 0.16656
20 2S 0.00000 0.00733 0.00000 0.44769 1.20788
21 3PX 0.00000 0.00000 -0.01162 0.00000 0.00000
22 3PY 0.00000 0.00031 0.00000 0.01585 0.06868
23 3PZ -0.00900 0.00000 0.00000 0.00000 0.00000
24 4PX 0.00000 0.00000 -0.00424 0.00000 0.00000
25 4PY 0.00000 -0.00752 0.00000 0.02010 0.07262
26 4PZ 0.00278 0.00000 0.00000 0.00000 0.00000
27 3 Br 1S 0.00000 -0.00196 -0.00340 0.00154 0.00623
28 2S 0.00000 -0.00366 -0.00635 0.00623 0.02473
29 3PX 0.00000 0.00517 -0.00267 0.00018 0.00208
30 3PY 0.00000 -0.00864 0.00517 -0.00719 -0.03648
31 3PZ 0.00450 0.00000 0.00000 0.00000 0.00000
32 4PX 0.00000 -0.00142 -0.00670 0.00320 0.01260
33 4PY 0.00000 -0.00506 -0.00142 -0.00581 -0.03072
34 4PZ -0.00139 0.00000 0.00000 0.00000 0.00000
35 4 Br 1S 0.00000 -0.00196 0.00340 0.00154 0.00623
36 2S 0.00000 -0.00366 0.00635 0.00623 0.02473
37 3PX 0.00000 -0.00517 -0.00267 -0.00018 -0.00208
38 3PY 0.00000 -0.00864 -0.00517 -0.00719 -0.03648
39 3PZ 0.00450 0.00000 0.00000 0.00000 0.00000
40 4PX 0.00000 0.00142 -0.00670 -0.00320 -0.01260
41 4PY 0.00000 -0.00506 0.00142 -0.00581 -0.03072
42 4PZ -0.00139 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3PX 0.59379
22 3PY 0.00000 0.42442
23 3PZ 0.00000 0.00000 0.57953
24 4PX 0.57325 0.00000 0.00000 0.55355
25 4PY 0.00000 0.34980 0.00000 0.00000 0.29168
26 4PZ 0.00000 0.00000 0.56507 0.00000 0.00000
27 3 Br 1S 0.00632 0.00344 0.00000 0.00663 0.00013
28 2S 0.03263 0.01643 0.00000 0.03291 0.00445
29 3PX 0.01575 0.09288 0.00000 0.01478 0.08033
30 3PY 0.02423 0.08336 0.00000 0.02517 0.09116
31 3PZ 0.00000 0.00000 -0.01828 0.00000 0.00000
32 4PX 0.02638 0.08703 0.00000 0.02487 0.07306
33 4PY 0.03187 0.07956 0.00000 0.03232 0.08571
34 4PZ 0.00000 0.00000 -0.03109 0.00000 0.00000
35 4 Br 1S -0.00632 0.00344 0.00000 -0.00663 0.00013
36 2S -0.03263 0.01643 0.00000 -0.03291 0.00445
37 3PX 0.01575 -0.09288 0.00000 0.01478 -0.08033
38 3PY -0.02423 0.08336 0.00000 -0.02517 0.09116
39 3PZ 0.00000 0.00000 -0.01828 0.00000 0.00000
40 4PX 0.02638 -0.08703 0.00000 0.02487 -0.07306
41 4PY -0.03187 0.07956 0.00000 -0.03232 0.08571
42 4PZ 0.00000 0.00000 -0.03109 0.00000 0.00000
26 27 28 29 30
26 4PZ 0.55191
27 3 Br 1S 0.00000 0.16656
28 2S 0.00000 0.44769 1.20788
29 3PX 0.00000 -0.01373 -0.05948 0.46676
30 3PY 0.00000 -0.00793 -0.03434 -0.07334 0.55145
31 3PZ -0.03109 0.00000 0.00000 0.00000 0.00000
32 4PX 0.00000 -0.01741 -0.06289 0.40566 -0.09676
33 4PY 0.00000 -0.01005 -0.03631 -0.09676 0.51739
34 4PZ -0.04306 0.00000 0.00000 0.00000 0.00000
35 4 Br 1S 0.00000 0.00154 0.00623 -0.00613 0.00375
36 2S 0.00000 0.00623 0.02473 -0.03055 0.02004
37 3PX 0.00000 0.00613 0.03055 0.11717 0.03433
38 3PY 0.00000 0.00375 0.02004 -0.03433 -0.01805
39 3PZ -0.03109 0.00000 0.00000 0.00000 0.00000
40 4PX 0.00000 0.00343 0.02030 0.11775 0.02089
41 4PY 0.00000 0.00568 0.02628 -0.03428 -0.01181
42 4PZ -0.04306 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 3PZ 0.57953
32 4PX 0.00000 0.35714
33 4PY 0.00000 -0.11340 0.48808
34 4PZ 0.56507 0.00000 0.00000 0.55191
35 4 Br 1S 0.00000 -0.00343 0.00568 0.00000 0.16656
36 2S 0.00000 -0.02030 0.02628 0.00000 0.44769
37 3PX 0.00000 0.11775 0.03428 0.00000 0.01373
38 3PY 0.00000 -0.02089 -0.01181 0.00000 -0.00793
39 3PZ -0.01828 0.00000 0.00000 -0.03109 0.00000
40 4PX 0.00000 0.11613 0.02037 0.00000 0.01741
41 4PY 0.00000 -0.02037 -0.00555 0.00000 -0.01005
42 4PZ -0.03109 0.00000 0.00000 -0.04306 0.00000
36 37 38 39 40
36 2S 1.20788
37 3PX 0.05948 0.46676
38 3PY -0.03434 0.07334 0.55145
39 3PZ 0.00000 0.00000 0.00000 0.57953
40 4PX 0.06289 0.40566 0.09676 0.00000 0.35714
41 4PY -0.03631 0.09676 0.51739 0.00000 0.11340
42 4PZ 0.00000 0.00000 0.00000 0.56507 0.00000
41 42
41 4PY 0.48808
42 4PZ 0.00000 0.55191
Full Mulliken population analysis:
1 2 3 4 5
1 1 Tl 1S 0.13075
2 2S 0.20735 0.59522
3 3PX 0.00000 0.00000 0.13205
4 3PY 0.00000 0.00000 0.00000 0.13205
5 3PZ 0.00000 0.00000 0.00000 0.00000 0.04014
6 4PX 0.00000 0.00000 0.00023 0.00000 0.00000
7 4PY 0.00000 0.00000 0.00000 0.00023 0.00000
8 4PZ 0.00000 0.00000 0.00000 0.00000 0.01586
9 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000
10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000
11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000
12 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000
13 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Br 1S -0.00022 -0.00271 0.00000 0.00088 0.00000
20 2S -0.00398 -0.02449 0.00000 0.00170 0.00000
21 3PX 0.00000 0.00000 0.00256 0.00000 0.00000
22 3PY 0.00561 0.02183 0.00000 0.04343 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00392
24 4PX 0.00000 0.00000 0.00912 0.00000 0.00000
25 4PY 0.01570 0.04523 0.00000 0.07486 0.00000
26 4PZ 0.00000 0.00000 0.00000 0.00000 0.01350
27 3 Br 1S -0.00022 -0.00271 0.00066 0.00022 0.00000
28 2S -0.00398 -0.02449 0.00128 0.00043 0.00000
29 3PX 0.00421 0.01637 0.02061 0.01260 0.00000
30 3PY 0.00140 0.00546 0.01260 0.00018 0.00000
31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00392
32 4PX 0.01178 0.03392 0.03282 0.02561 0.00000
33 4PY 0.00393 0.01131 0.02561 -0.00005 0.00000
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.01350
35 4 Br 1S -0.00022 -0.00271 0.00066 0.00022 0.00000
36 2S -0.00398 -0.02449 0.00128 0.00043 0.00000
37 3PX 0.00421 0.01637 0.02061 0.01260 0.00000
38 3PY 0.00140 0.00546 0.01260 0.00018 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00392
40 4PX 0.01178 0.03392 0.03282 0.02561 0.00000
41 4PY 0.00393 0.01131 0.02561 -0.00005 0.00000
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.01350
6 7 8 9 10
6 4PX 0.00807
7 4PY 0.00000 0.00807
8 4PZ 0.00000 0.00000 0.01422
9 5D 0 0.00000 0.00000 0.00000 0.83061
10 5D+1 0.00000 0.00000 0.00000 0.00000 0.83742
11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000
12 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000
13 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D 0 0.00000 0.00000 0.00000 0.35132 0.00000
15 6D+1 0.00000 0.00000 0.00000 0.00000 0.35273
16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Br 1S 0.00000 -0.00030 0.00000 0.00000 0.00000
20 2S 0.00000 -0.00243 0.00000 -0.00005 0.00000
21 3PX 0.00497 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 -0.00164 0.00000 0.00002 0.00000
23 3PZ 0.00000 0.00000 0.00474 0.00000 0.00000
24 4PX 0.01513 0.00000 0.00000 0.00000 0.00000
25 4PY 0.00000 -0.00343 0.00000 0.00011 0.00000
26 4PZ 0.00000 0.00000 0.01383 0.00000 0.00000
27 3 Br 1S -0.00022 -0.00007 0.00000 0.00000 0.00000
28 2S -0.00182 -0.00061 0.00000 -0.00005 0.00000
29 3PX -0.00126 0.00128 0.00000 0.00001 0.00000
30 3PY 0.00128 0.00204 0.00000 0.00000 0.00000
31 3PZ 0.00000 0.00000 0.00474 0.00000 -0.00001
32 4PX -0.00198 0.00319 0.00000 0.00008 0.00000
33 4PY 0.00319 0.00730 0.00000 0.00003 0.00000
34 4PZ 0.00000 0.00000 0.01383 0.00000 -0.00018
35 4 Br 1S -0.00022 -0.00007 0.00000 0.00000 0.00000
36 2S -0.00182 -0.00061 0.00000 -0.00005 0.00000
37 3PX -0.00126 0.00128 0.00000 0.00001 0.00000
38 3PY 0.00128 0.00204 0.00000 0.00000 0.00000
39 3PZ 0.00000 0.00000 0.00474 0.00000 -0.00001
40 4PX -0.00198 0.00319 0.00000 0.00008 0.00000
41 4PY 0.00319 0.00730 0.00000 0.00003 0.00000
42 4PZ 0.00000 0.00000 0.01383 0.00000 -0.00018
11 12 13 14 15
11 5D-1 0.83742
12 5D+2 0.00000 0.84273
13 5D-2 0.00000 0.00000 0.84273
14 6D 0 0.00000 0.00000 0.00000 0.45792
15 6D+1 0.00000 0.00000 0.00000 0.00000 0.45814
16 6D-1 0.35273 0.00000 0.00000 0.00000 0.00000
17 6D+2 0.00000 0.35367 0.00000 0.00000 0.00000
18 6D-2 0.00000 0.00000 0.35367 0.00000 0.00000
19 2 Br 1S 0.00000 0.00000 0.00000 -0.00002 0.00000
20 2S 0.00000 -0.00018 0.00000 -0.00015 0.00000
21 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
22 3PY 0.00000 -0.00012 0.00000 0.00043 0.00000
23 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000
24 4PX 0.00000 0.00000 -0.00035 0.00000 0.00000
25 4PY 0.00000 -0.00103 0.00000 0.00066 0.00000
26 4PZ -0.00023 0.00000 0.00000 0.00000 0.00000
27 3 Br 1S 0.00000 0.00000 0.00000 -0.00002 0.00000
28 2S 0.00000 -0.00005 -0.00014 -0.00015 0.00000
29 3PX 0.00000 0.00000 -0.00009 0.00032 0.00000
30 3PY 0.00000 -0.00004 0.00000 0.00011 0.00000
31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009
32 4PX 0.00000 -0.00003 -0.00083 0.00050 0.00000
33 4PY 0.00000 -0.00049 -0.00003 0.00017 0.00000
34 4PZ -0.00006 0.00000 0.00000 0.00000 0.00016
35 4 Br 1S 0.00000 0.00000 0.00000 -0.00002 0.00000
36 2S 0.00000 -0.00005 -0.00014 -0.00015 0.00000
37 3PX 0.00000 0.00000 -0.00009 0.00032 0.00000
38 3PY 0.00000 -0.00004 0.00000 0.00011 0.00000
39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009
40 4PX 0.00000 -0.00003 -0.00083 0.00050 0.00000
41 4PY 0.00000 -0.00049 -0.00003 0.00017 0.00000
42 4PZ -0.00006 0.00000 0.00000 0.00000 0.00016
16 17 18 19 20
16 6D-1 0.45814
17 6D+2 0.00000 0.46000
18 6D-2 0.00000 0.00000 0.46000
19 2 Br 1S 0.00000 -0.00008 0.00000 0.16656
20 2S 0.00000 -0.00046 0.00000 0.32307 1.20788
21 3PX 0.00000 0.00000 -0.00015 0.00000 0.00000
22 3PY 0.00000 0.00002 0.00000 0.00000 0.00000
23 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000
24 4PX 0.00000 0.00000 -0.00032 0.00000 0.00000
25 4PY 0.00000 -0.00093 0.00000 0.00000 0.00000
26 4PZ 0.00021 0.00000 0.00000 0.00000 0.00000
27 3 Br 1S 0.00000 -0.00002 -0.00006 0.00000 0.00000
28 2S 0.00000 -0.00011 -0.00034 0.00000 0.00002
29 3PX 0.00000 0.00011 -0.00013 0.00000 0.00000
30 3PY 0.00000 -0.00022 0.00011 0.00000 0.00000
31 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000
32 4PX 0.00000 -0.00003 -0.00075 0.00000 0.00006
33 4PY 0.00000 -0.00044 -0.00003 -0.00001 -0.00024
34 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000
35 4 Br 1S 0.00000 -0.00002 -0.00006 0.00000 0.00000
36 2S 0.00000 -0.00011 -0.00034 0.00000 0.00002
37 3PX 0.00000 0.00011 -0.00013 0.00000 0.00000
38 3PY 0.00000 -0.00022 0.00011 0.00000 0.00000
39 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000
40 4PX 0.00000 -0.00003 -0.00075 0.00000 0.00006
41 4PY 0.00000 -0.00044 -0.00003 -0.00001 -0.00024
42 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3PX 0.59379
22 3PY 0.00000 0.42442
23 3PZ 0.00000 0.00000 0.57953
24 4PX 0.38958 0.00000 0.00000 0.55355
25 4PY 0.00000 0.23772 0.00000 0.00000 0.29168
26 4PZ 0.00000 0.00000 0.38402 0.00000 0.00000
27 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000
28 2S 0.00000 0.00000 0.00000 -0.00015 -0.00003
29 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00014
30 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00025
31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PX -0.00002 -0.00015 0.00000 -0.00022 -0.00184
33 4PY -0.00006 -0.00022 0.00000 -0.00081 -0.00326
34 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 -0.00015 -0.00003
37 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00014
38 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00025
39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 4PX -0.00002 -0.00015 0.00000 -0.00022 -0.00184
41 4PY -0.00006 -0.00022 0.00000 -0.00081 -0.00326
42 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
26 27 28 29 30
26 4PZ 0.55191
27 3 Br 1S 0.00000 0.16656
28 2S 0.00000 0.32307 1.20788
29 3PX 0.00000 0.00000 0.00000 0.46676
30 3PY 0.00000 0.00000 0.00000 0.00000 0.55145
31 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000
32 4PX 0.00000 0.00000 0.00000 0.27568 0.00000
33 4PY 0.00000 0.00000 0.00000 0.00000 0.35161
34 4PZ -0.00024 0.00000 0.00000 0.00000 0.00000
35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00002 0.00000 0.00000
37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000
40 4PX 0.00000 0.00000 -0.00018 -0.00044 0.00000
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 4PZ -0.00024 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 3PZ 0.57953
32 4PX 0.00000 0.35714
33 4PY 0.00000 0.00000 0.48808
34 4PZ 0.38402 0.00000 0.00000 0.55191
35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.16656
36 2S 0.00000 -0.00018 0.00000 0.00000 0.32307
37 3PX 0.00000 -0.00044 0.00000 0.00000 0.00000
38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
40 4PX 0.00000 -0.00610 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000
42 4PZ -0.00001 0.00000 0.00000 -0.00024 0.00000
36 37 38 39 40
36 2S 1.20788
37 3PX 0.00000 0.46676
38 3PY 0.00000 0.00000 0.55145
39 3PZ 0.00000 0.00000 0.00000 0.57953
40 4PX 0.00000 0.27568 0.00000 0.00000 0.35714
41 4PY 0.00000 0.00000 0.35161 0.00000 0.00000
42 4PZ 0.00000 0.00000 0.00000 0.38402 0.00000
41 42
41 4PY 0.48808
42 4PZ 0.00000 0.55191
Gross orbital populations:
1
1 1 Tl 1S 0.38945
2 2S 0.92216
3 3PX 0.33111
4 3PY 0.33111
5 3PZ 0.10825
6 4PX 0.02676
7 4PY 0.02676
8 4PZ 0.08579
9 5D 0 1.18216
10 5D+1 1.18978
11 5D-1 1.18978
12 5D+2 1.19384
13 5D-2 1.19384
14 6D 0 0.81200
15 6D+1 0.81101
16 6D-1 0.81101
17 6D+2 0.81080
18 6D-2 0.81080
19 2 Br 1S 0.48717
20 2S 1.50057
21 3PX 0.99058
22 3PY 0.73098
23 3PZ 0.97206
24 4PX 0.96424
25 4PY 0.64953
26 4PZ 0.96274
27 3 Br 1S 0.48717
28 2S 1.50057
29 3PX 0.79588
30 3PY 0.92568
31 3PZ 0.97206
32 4PX 0.72821
33 4PY 0.88556
34 4PZ 0.96274
35 4 Br 1S 0.48717
36 2S 1.50057
37 3PX 0.79588
38 3PY 0.92568
39 3PZ 0.97206
40 4PX 0.72821
41 4PY 0.88556
42 4PZ 0.96274
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= 9.038926586809D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (E')--O -0.865109 3.009554
2 (E')--O -0.865109 3.009554
3 (A1')--O -0.860890 3.055081
4 (E")--O -0.853794 3.278128
5 (E")--O -0.853794 3.278128
6 (A1')--O -0.768957 0.642192
7 (E')--O -0.758473 0.703676
8 (E')--O -0.758473 0.703676
9 (A1')--O -0.468883 0.373550
10 (E')--O -0.355969 0.611421
11 (E')--O -0.355969 0.611421
12 (A2")--O -0.327783 0.579946
13 (E")--O -0.314873 0.661390
14 (E")--O -0.314873 0.661390
15 (E')--O -0.314824 0.681089
16 (E')--O -0.314824 0.681089
17 (A2')--O -0.310935 0.662778
18 (A1')--V -0.187861 0.757926
19 (A2")--V -0.088592 0.358993
20 (E')--V -0.001194 0.471301
21 (E')--V -0.001194 0.471301
22 (A2")--V 0.131914 0.371964
23 (E')--V 0.143403 0.526922
24 (E')--V 0.143403 0.526922
25 (E")--V 0.482632 1.204646
26 (E")--V 0.482632 1.204646
27 (E')--V 0.517103 1.164067
28 (E')--V 0.517103 1.164067
29 (A2')--V 0.519197 1.194799
30 (A1')--V 0.532291 1.195875
31 (E')--V 0.540914 1.234629
32 (E')--V 0.540914 1.234629
33 (A2")--V 0.563836 1.213207
34 (E")--V 1.279743 4.158022
35 (E")--V 1.279743 4.158022
36 (A1')--V 1.289640 4.191276
37 (E')--V 1.319823 4.203906
38 (E')--V 1.319823 4.203906
39 (A1')--V 8.409106 1.832165
40 (A1')--V 17.759487 4.230712
41 (E')--V 18.297903 4.301936
42 (E')--V 18.297903 4.301936
Total kinetic energy from orbitals= 4.640812424907D+01
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
******************************Gaussian NBO Version 3.1******************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: TlBr3_Freq
Storage needed: 5490 in NPA, 7216 in NBO ( 33554365 available)
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
----------------------------------------------------------
1 Tl 1 S Val( 6S) 1.18579 -0.36718
2 Tl 1 S Ryd( 7S) 0.00015 8.38631
3 Tl 1 px Val( 6p) 0.22867 -0.00952
4 Tl 1 px Ryd( 7p) 0.00437 0.19298
5 Tl 1 py Val( 6p) 0.22867 -0.00952
6 Tl 1 py Ryd( 7p) 0.00437 0.19298
7 Tl 1 pz Val( 6p) 0.15632 -0.10447
8 Tl 1 pz Ryd( 7p) 0.00031 0.12942
9 Tl 1 dxy Cor( 5d) 1.99817 -0.85233
10 Tl 1 dxy Ryd( 6d) 0.00052 1.35021
11 Tl 1 dxz Cor( 5d) 1.99991 -0.85274
12 Tl 1 dxz Ryd( 6d) 0.00015 1.27135
13 Tl 1 dyz Cor( 5d) 1.99991 -0.85274
14 Tl 1 dyz Ryd( 6d) 0.00015 1.27135
15 Tl 1 dx2y2 Cor( 5d) 1.99817 -0.85233
16 Tl 1 dx2y2 Ryd( 6d) 0.00052 1.35021
17 Tl 1 dz2 Cor( 5d) 1.99206 -0.85202
18 Tl 1 dz2 Ryd( 6d) 0.00006 1.33240
19 Br 2 S Val( 4S) 1.95484 -0.73769 20 Br 2 S Ryd( 5S) 0.00005 17.93448 21 Br 2 px Val( 4p) 1.96990 -0.31159 22 Br 2 px Ryd( 5p) 0.00006 0.54104 23 Br 2 py Val( 4p) 1.52760 -0.32230 24 Br 2 py Ryd( 5p) 0.00037 0.59511 25 Br 2 pz Val( 4p) 1.94761 -0.31345 26 Br 2 pz Ryd( 5p) 0.00014 0.51499
27 Br 3 S Val( 4S) 1.95484 -0.73769 28 Br 3 S Ryd( 5S) 0.00005 17.93448 29 Br 3 px Val( 4p) 1.63817 -0.31962 30 Br 3 px Ryd( 5p) 0.00029 0.58159 31 Br 3 py Val( 4p) 1.85933 -0.31427 32 Br 3 py Ryd( 5p) 0.00014 0.55456 33 Br 3 pz Val( 4p) 1.94761 -0.31345 34 Br 3 pz Ryd( 5p) 0.00014 0.51499
35 Br 4 S Val( 4S) 1.95484 -0.73769 36 Br 4 S Ryd( 5S) 0.00005 17.93448 37 Br 4 px Val( 4p) 1.63817 -0.31962 38 Br 4 px Ryd( 5p) 0.00029 0.58159 39 Br 4 py Val( 4p) 1.85933 -0.31427 40 Br 4 py Ryd( 5p) 0.00014 0.55456 41 Br 4 pz Val( 4p) 1.94761 -0.31345 42 Br 4 pz Ryd( 5p) 0.00014 0.51499
[152 electrons found in the effective core potential]
WARNING: 3 low occupancy (<1.9990e) core orbitals found on Tl 1
Summary of Natural Population Analysis:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
Tl 1 1.20173 77.98822 1.79945 0.01060 79.79827
Br 2 -0.40058 28.00000 7.39995 0.00063 35.40058
Br 3 -0.40058 28.00000 7.39995 0.00063 35.40058
Br 4 -0.40058 28.00000 7.39995 0.00063 35.40058
=======================================================================
* Total * 0.00000 161.98822 23.99930 0.01248 186.00000
Natural Population -------------------------------------------------------- Effective Core 152.00000 Core 9.98822 ( 99.8822% of 10) Valence 23.99930 ( 99.9971% of 24) Natural Minimal Basis 185.98752 ( 99.9933% of 186) Natural Rydberg Basis 0.01248 ( 0.0067% of 186) --------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
Tl 1 [core]6S( 1.19)6p( 0.61)7p( 0.01)
Br 2 [core]4S( 1.95)4p( 5.45)
Br 3 [core]4S( 1.95)4p( 5.45)
Br 4 [core]4S( 1.95)4p( 5.45)
NATURAL BOND ORBITAL ANALYSIS:
Occupancies Lewis Structure Low High
Occ. ------------------- ----------------- occ occ
Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev
=============================================================================
1(1) 1.90 184.97391 1.02609 5 2 0 10 3 4 0.69
2(2) 1.90 184.97391 1.02609 5 2 0 10 3 4 0.69
3(1) 1.80 184.97391 1.02609 5 2 0 10 1 4 0.69
4(2) 1.80 184.97391 1.02609 5 2 0 10 1 4 0.69
5(1) 1.70 184.97391 1.02609 5 2 0 10 1 4 0.69
6(2) 1.70 184.97391 1.02609 5 2 0 10 1 4 0.69
7(1) 1.60 184.97391 1.02609 5 2 0 10 1 4 0.69
8(2) 1.60 184.97391 1.02609 5 2 0 10 1 4 0.69
9(1) 1.50 184.18910 1.81090 5 0 0 12 0 4 0.69
10(2) 1.50 184.18910 1.81090 5 0 0 12 0 4 0.69
11(1) 1.90 184.97391 1.02609 5 2 0 10 3 4 0.69
-----------------------------------------------------------------------------
Structure accepted: RESONANCE keyword permits strongly delocalized structure
WARNING: 3 low occupancy (<1.9990e) core orbitals found on Tl 1
-------------------------------------------------------- Effective Core 152.00000 Core 9.98822 ( 99.882% of 10) Valence Lewis 22.98569 ( 95.774% of 24) ================== ============================ Total Lewis 184.97391 ( 99.448% of 186) ----------------------------------------------------- Valence non-Lewis 1.01381 ( 0.545% of 186) Rydberg non-Lewis 0.01228 ( 0.007% of 186) ================== ============================ Total non-Lewis 1.02609 ( 0.552% of 186) --------------------------------------------------------
(Occupancy) Bond orbital/ Coefficients/ Hybrids
---------------------------------------------------------------------------------
1. (1.89514) BD ( 1)Tl 1 -Br 2
( 24.59%) 0.4959*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%)
-0.6961 0.0004 0.2446 0.0215 -0.6714
-0.0591 0.0000 0.0000 0.0000 -0.0108
0.0000 0.0000 0.0000 0.0000 0.0000
0.0296 0.0000 0.0045
( 75.41%) 0.8684*Br 2 s( 5.25%)p18.04( 94.75%)
-0.2292 -0.0033 0.0000 0.0000 0.9733
0.0152 0.0000 0.0000
2. (1.89514) BD ( 1)Tl 1 -Br 4
( 24.59%) 0.4959*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%)
0.6961 -0.0004 0.4591 0.0404 -0.5475
-0.0482 0.0000 0.0000 0.0000 -0.0202
0.0000 0.0000 0.0000 0.0000 0.0000
0.0241 0.0000 -0.0045
( 75.41%) 0.8684*Br 4 s( 5.25%)p18.04( 94.75%)
0.2292 0.0033 -0.8429 -0.0132 0.4866
0.0076 0.0000 0.0000
3. (1.99817) CR ( 1)Tl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
4. (1.99991) CR ( 2)Tl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
5. (1.99991) CR ( 3)Tl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000
6. (1.99817) CR ( 4)Tl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000
0.0000 0.0000 0.0000
7. (1.99206) CR ( 5)Tl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000
8. (0.25832) LP*( 1)Tl 1 s( 3.08%)p31.40( 96.86%)d 0.02( 0.05%)
0.1756 0.0003 -0.8521 -0.0205 -0.4919
-0.0118 0.0000 0.0000 0.0000 0.0201
0.0000 0.0000 0.0000 0.0000 0.0000
0.0116 0.0000 -0.0009
9. (0.15664) LP*( 2)Tl 1 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.9990 -0.0448 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
10. (1.97996) LP ( 1)Br 2 s( 94.74%)p 0.06( 5.26%)
0.9734 -0.0002 0.0000 0.0000 0.2292
-0.0023 0.0000 0.0000
11. (1.96993) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 1.0000 -0.0038 0.0000
0.0000 0.0000 0.0000
12. (1.94766) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 -0.0052
13. (1.97996) LP ( 1)Br 3 s( 94.75%)p 0.06( 5.25%)
0.9734 -0.0002 -0.1985 0.0020 -0.1146
0.0012 0.0000 0.0000
14. (1.96993) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 -0.5000 0.0019 0.8660
-0.0033 0.0000 0.0000
15. (1.94766) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 -0.0052
16. (1.50274) LP ( 4)Br 3 s( 5.25%)p18.04( 94.75%)
0.2292 0.0012 0.8429 0.0111 0.4866
0.0064 0.0000 0.0000
17. (1.97996) LP ( 1)Br 4 s( 94.74%)p 0.06( 5.26%)
0.9734 -0.0002 0.1985 -0.0020 -0.1146
0.0012 0.0000 0.0000
18. (1.96993) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.5000 -0.0019 0.8660
-0.0033 0.0000 0.0000
19. (1.94766) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 -0.0052
20. (0.00570) RY*( 1)Tl 1 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%)
0.0000 0.0000 0.0474 -0.4871 -0.0821
0.8437 0.0000 0.0000 0.0000 0.1025
0.0000 0.0000 0.0000 0.0000 0.0000
-0.1775 0.0000 0.0000
21. (0.00462) RY*( 2)Tl 1 s( 0.01%)p99.99( 96.68%)d99.99( 3.31%)
0.0115 0.0015 0.0260 -0.8511 0.0150
-0.4914 0.0000 0.0000 0.0000 0.1576
0.0000 0.0000 0.0000 0.0000 0.0000
0.0910 0.0000 0.0008
22. (0.00030) RY*( 3)Tl 1 s( 0.00%)p 1.00( 3.63%)d26.58( 96.37%)
0.0013 0.0060 0.0205 0.1890 -0.0025
-0.0109 0.0000 0.0000 0.0000 0.9817
0.0000 0.0000 0.0000 0.0000 0.0000
0.0029 0.0000 0.0024
23. (0.00030) RY*( 4)Tl 1 s( 0.00%)p 1.00( 4.14%)d23.17( 95.86%)
0.0007 0.0035 -0.0025 -0.0112 0.0233
0.2017 0.0000 0.0000 0.0000 0.0016
0.0000 0.0000 0.0000 0.0000 0.0000
0.9791 0.0000 0.0014
24. (0.00016) RY*( 5)Tl 1 s( 91.60%)p 0.00( 0.00%)d 0.09( 8.40%)
0.0022 0.9571 0.0002 0.0003 0.0001
0.0002 0.0000 0.0000 0.0000 -0.0066
0.0000 0.0000 0.0000 0.0000 0.0000
-0.0038 0.0000 0.2898
25. (0.00015) RY*( 6)Tl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000
26. (0.00015) RY*( 7)Tl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
27. (0.00000) RY*( 8)Tl 1 s( 0.00%)p 1.00(100.00%)
28. (0.00000) RY*( 9)Tl 1 s( 8.40%)p 0.00( 0.00%)d10.90( 91.60%)
29. (0.00016) RY*( 1)Br 2 s( 27.17%)p 2.68( 72.83%)
-0.0052 0.5212 0.0000 0.0000 0.0139
-0.8533 0.0000 0.0000
30. (0.00009) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%)
31. (0.00004) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%)
32. (0.00002) RY*( 4)Br 2 s( 72.84%)p 0.37( 27.16%)
33. (0.00015) RY*( 1)Br 3 s( 25.27%)p 2.96( 74.73%)
-0.0045 0.5027 -0.0095 0.7486 -0.0055
0.4322 0.0000 0.0000
34. (0.00009) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%)
35. (0.00004) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%)
36. (0.00002) RY*( 4)Br 3 s( 74.73%)p 0.34( 25.27%)
37. (0.00016) RY*( 1)Br 4 s( 27.17%)p 2.68( 72.83%)
-0.0052 0.5212 0.0120 -0.7390 -0.0070
0.4267 0.0000 0.0000
38. (0.00009) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%)
39. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%)
40. (0.00002) RY*( 4)Br 4 s( 72.84%)p 0.37( 27.16%)
41. (0.29942) BD*( 1)Tl 1 -Br 2
( 75.41%) 0.8684*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%)
-0.6961 0.0004 0.2446 0.0215 -0.6714
-0.0591 0.0000 0.0000 0.0000 -0.0108
0.0000 0.0000 0.0000 0.0000 0.0000
0.0296 0.0000 0.0045
( 24.59%) -0.4959*Br 2 s( 5.25%)p18.04( 94.75%)
-0.2292 -0.0033 0.0000 0.0000 0.9733
0.0152 0.0000 0.0000
42. (0.29942) BD*( 1)Tl 1 -Br 4
( 75.41%) 0.8684*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%)
0.6961 -0.0004 0.4591 0.0404 -0.5475
-0.0482 0.0000 0.0000 0.0000 -0.0202
0.0000 0.0000 0.0000 0.0000 0.0000
0.0241 0.0000 -0.0045
( 24.59%) -0.4959*Br 4 s( 5.25%)p18.04( 94.75%)
0.2292 0.0033 -0.8429 -0.0132 0.4866
0.0076 0.0000 0.0000
NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)
[Thresholds for printing: angular deviation > 1.0 degree]
hybrid p-character > 25.0%
orbital occupancy > 0.10e
Line of Centers Hybrid 1 Hybrid 2
--------------- ------------------- ------------------
NBO Theta Phi Theta Phi Dev Theta Phi Dev
========================================================================================
1. BD ( 1)Tl 1 -Br 2 90.0 90.0 90.0 110.0 20.0 -- -- --
2. BD ( 1)Tl 1 -Br 4 90.0 330.0 90.0 310.0 20.0 -- -- --
8. LP*( 1)Tl 1 -- -- 90.0 210.0 -- -- -- --
9. LP*( 2)Tl 1 -- -- 0.0 0.0 -- -- -- --
11. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- --
12. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- --
14. LP ( 2)Br 3 -- -- 90.0 120.0 -- -- -- --
15. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- --
16. LP ( 4)Br 3 -- -- 90.0 30.0 -- -- -- --
18. LP ( 2)Br 4 -- -- 90.0 60.0 -- -- -- --
19. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- --
41. BD*( 1)Tl 1 -Br 2 90.0 90.0 90.0 110.0 20.0 -- -- --
42. BD*( 1)Tl 1 -Br 4 90.0 330.0 90.0 310.0 20.0 -- -- --
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol
(Intermolecular threshold: 0.05 kcal/mol)
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===================================================================================================
within unit 1 1. BD ( 1)Tl 1 -Br 2 / 42. BD*( 1)Tl 1 -Br 4 23.52 0.34 0.084 2. BD ( 1)Tl 1 -Br 4 / 41. BD*( 1)Tl 1 -Br 2 23.52 0.34 0.084 3. CR ( 1)Tl 1 / 42. BD*( 1)Tl 1 -Br 4 0.83 0.76 0.024 6. CR ( 4)Tl 1 / 41. BD*( 1)Tl 1 -Br 2 1.23 0.76 0.030 7. CR ( 5)Tl 1 / 41. BD*( 1)Tl 1 -Br 2 0.58 0.76 0.020 7. CR ( 5)Tl 1 / 42. BD*( 1)Tl 1 -Br 4 0.58 0.76 0.020 8. LP*( 1)Tl 1 / 29. RY*( 1)Br 2 0.63 6.22 0.156 8. LP*( 1)Tl 1 / 32. RY*( 4)Br 2 0.58 12.35 0.210 8. LP*( 1)Tl 1 / 37. RY*( 1)Br 4 0.63 6.22 0.156 8. LP*( 1)Tl 1 / 40. RY*( 4)Br 4 0.58 12.35 0.210 10. LP ( 1)Br 2 / 8. LP*( 1)Tl 1 2.44 0.69 0.039 10. LP ( 1)Br 2 / 20. RY*( 1)Tl 1 0.99 0.97 0.028 10. LP ( 1)Br 2 / 41. BD*( 1)Tl 1 -Br 2 0.84 0.61 0.022 10. LP ( 1)Br 2 / 42. BD*( 1)Tl 1 -Br 4 0.81 0.61 0.021 11. LP ( 2)Br 2 / 8. LP*( 1)Tl 1 5.32 0.29 0.037 11. LP ( 2)Br 2 / 42. BD*( 1)Tl 1 -Br 4 1.82 0.21 0.019 12. LP ( 3)Br 2 / 9. LP*( 2)Tl 1 7.97 0.21 0.037 17. LP ( 1)Br 4 / 8. LP*( 1)Tl 1 2.44 0.69 0.039 17. LP ( 1)Br 4 / 20. RY*( 1)Tl 1 0.99 0.97 0.028 17. LP ( 1)Br 4 / 41. BD*( 1)Tl 1 -Br 2 0.81 0.61 0.021 17. LP ( 1)Br 4 / 42. BD*( 1)Tl 1 -Br 4 0.84 0.61 0.022 18. LP ( 2)Br 4 / 8. LP*( 1)Tl 1 5.32 0.29 0.037 18. LP ( 2)Br 4 / 41. BD*( 1)Tl 1 -Br 2 1.82 0.21 0.019 19. LP ( 3)Br 4 / 9. LP*( 2)Tl 1 7.97 0.21 0.037 41. BD*( 1)Tl 1 -Br 2 / 8. LP*( 1)Tl 1 14.70 0.08 0.057 41. BD*( 1)Tl 1 -Br 2 / 24. RY*( 5)Tl 1 0.62 8.07 0.163 41. BD*( 1)Tl 1 -Br 2 / 29. RY*( 1)Br 2 3.87 6.30 0.360 41. BD*( 1)Tl 1 -Br 2 / 32. RY*( 4)Br 2 3.16 12.42 0.457 42. BD*( 1)Tl 1 -Br 4 / 8. LP*( 1)Tl 1 14.70 0.08 0.057 42. BD*( 1)Tl 1 -Br 4 / 24. RY*( 5)Tl 1 0.62 8.07 0.163 42. BD*( 1)Tl 1 -Br 4 / 37. RY*( 1)Br 4 3.87 6.30 0.360 42. BD*( 1)Tl 1 -Br 4 / 40. RY*( 4)Br 4 3.16 12.42 0.457
from unit 1 to unit 2 1. BD ( 1)Tl 1 -Br 2 / 33. RY*( 1)Br 3 0.12 6.29 0.025 1. BD ( 1)Tl 1 -Br 2 / 36. RY*( 4)Br 3 0.13 13.11 0.038 2. BD ( 1)Tl 1 -Br 4 / 33. RY*( 1)Br 3 0.12 6.29 0.025 2. BD ( 1)Tl 1 -Br 4 / 36. RY*( 4)Br 3 0.13 13.11 0.038 8. LP*( 1)Tl 1 / 33. RY*( 1)Br 3 3.86 5.87 0.374 8. LP*( 1)Tl 1 / 36. RY*( 4)Br 3 3.37 12.70 0.514 10. LP ( 1)Br 2 / 33. RY*( 1)Br 3 0.09 6.56 0.021 10. LP ( 1)Br 2 / 36. RY*( 4)Br 3 0.08 13.38 0.029 11. LP ( 2)Br 2 / 33. RY*( 1)Br 3 0.26 6.17 0.036 11. LP ( 2)Br 2 / 36. RY*( 4)Br 3 0.28 12.99 0.054 17. LP ( 1)Br 4 / 33. RY*( 1)Br 3 0.09 6.56 0.021 17. LP ( 1)Br 4 / 36. RY*( 4)Br 3 0.08 13.38 0.029 18. LP ( 2)Br 4 / 33. RY*( 1)Br 3 0.26 6.17 0.036 18. LP ( 2)Br 4 / 36. RY*( 4)Br 3 0.28 12.99 0.054 41. BD*( 1)Tl 1 -Br 2 / 33. RY*( 1)Br 3 0.07 5.95 0.047 41. BD*( 1)Tl 1 -Br 2 / 35. RY*( 3)Br 3 0.07 0.64 0.015 42. BD*( 1)Tl 1 -Br 4 / 33. RY*( 1)Br 3 0.07 5.95 0.047 42. BD*( 1)Tl 1 -Br 4 / 35. RY*( 3)Br 3 0.07 0.64 0.015
from unit 2 to unit 1 13. LP ( 1)Br 3 / 8. LP*( 1)Tl 1 15.15 0.69 0.097 13. LP ( 1)Br 3 / 21. RY*( 2)Tl 1 0.88 0.95 0.026 13. LP ( 1)Br 3 / 24. RY*( 5)Tl 1 0.42 8.68 0.054 13. LP ( 1)Br 3 / 28. RY*( 9)Tl 1 0.07 2.45 0.012 13. LP ( 1)Br 3 / 29. RY*( 1)Br 2 0.09 6.91 0.022 13. LP ( 1)Br 3 / 32. RY*( 4)Br 2 0.08 13.03 0.028 13. LP ( 1)Br 3 / 37. RY*( 1)Br 4 0.09 6.91 0.022 13. LP ( 1)Br 3 / 40. RY*( 4)Br 4 0.08 13.03 0.028 13. LP ( 1)Br 3 / 41. BD*( 1)Tl 1 -Br 2 0.25 0.61 0.012 13. LP ( 1)Br 3 / 42. BD*( 1)Tl 1 -Br 4 0.25 0.61 0.012 14. LP ( 2)Br 3 / 20. RY*( 1)Tl 1 0.29 0.57 0.011 14. LP ( 2)Br 3 / 23. RY*( 4)Tl 1 0.10 1.60 0.011 14. LP ( 2)Br 3 / 29. RY*( 1)Br 2 0.26 6.51 0.037 14. LP ( 2)Br 3 / 32. RY*( 4)Br 2 0.28 12.64 0.054 14. LP ( 2)Br 3 / 37. RY*( 1)Br 4 0.26 6.51 0.037 14. LP ( 2)Br 3 / 40. RY*( 4)Br 4 0.28 12.64 0.054 14. LP ( 2)Br 3 / 41. BD*( 1)Tl 1 -Br 2 4.00 0.21 0.028 14. LP ( 2)Br 3 / 42. BD*( 1)Tl 1 -Br 4 4.00 0.21 0.028 15. LP ( 3)Br 3 / 9. LP*( 2)Tl 1 7.97 0.21 0.037 15. LP ( 3)Br 3 / 26. RY*( 7)Tl 1 0.07 1.58 0.010 16. LP ( 4)Br 3 / 8. LP*( 1)Tl 1 54.07 0.33 0.127 16. LP ( 4)Br 3 / 21. RY*( 2)Tl 1 0.06 0.60 0.006 16. LP ( 4)Br 3 / 22. RY*( 3)Tl 1 0.08 1.64 0.012 16. LP ( 4)Br 3 / 24. RY*( 5)Tl 1 1.48 8.33 0.114 16. LP ( 4)Br 3 / 28. RY*( 9)Tl 1 0.63 2.09 0.038 16. LP ( 4)Br 3 / 41. BD*( 1)Tl 1 -Br 2 12.88 0.25 0.054 16. LP ( 4)Br 3 / 42. BD*( 1)Tl 1 -Br 4 12.88 0.25 0.054
within unit 2 16. LP ( 4)Br 3 / 33. RY*( 1)Br 3 3.19 6.20 0.145 16. LP ( 4)Br 3 / 36. RY*( 4)Br 3 2.59 13.03 0.189
Natural Bond Orbitals (Summary):
Principal Delocalizations
NBO Occupancy Energy (geminal,vicinal,remote)
====================================================================================
Molecular unit 1 (TlBr2)
1. BD ( 1)Tl 1 -Br 2 1.89514 -0.43429 42(g),36(r),33(r)
2. BD ( 1)Tl 1 -Br 4 1.89514 -0.43429 41(g),36(r),33(r)
3. CR ( 1)Tl 1 1.99817 -0.85233 42(g)
4. CR ( 2)Tl 1 1.99991 -0.85274
5. CR ( 3)Tl 1 1.99991 -0.85274
6. CR ( 4)Tl 1 1.99817 -0.85233 41(g)
7. CR ( 5)Tl 1 1.99206 -0.85202 41(g),42(g)
8. LP*( 1)Tl 1 0.25832 -0.02046 41(g),42(g),33(r),36(r)
29(v),37(v),32(v),40(v)
9. LP*( 2)Tl 1 0.15664 -0.10618
10. LP ( 1)Br 2 1.97996 -0.70845 8(v),20(v),41(g),42(v),33(r)
36(r)
11. LP ( 2)Br 2 1.96993 -0.31162 8(v),42(v),36(r),33(r)
12. LP ( 3)Br 2 1.94766 -0.31348 9(v)
17. LP ( 1)Br 4 1.97996 -0.70845 8(v),20(v),42(g),41(v),33(r)
36(r)
18. LP ( 2)Br 4 1.96993 -0.31162 8(v),41(v),36(r),33(r)
19. LP ( 3)Br 4 1.94766 -0.31348 9(v)
20. RY*( 1)Tl 1 0.00570 0.25764
21. RY*( 2)Tl 1 0.00462 0.24605
22. RY*( 3)Tl 1 0.00030 1.29381
23. RY*( 4)Tl 1 0.00030 1.28677
24. RY*( 5)Tl 1 0.00016 7.97502
25. RY*( 6)Tl 1 0.00015 1.27135
26. RY*( 7)Tl 1 0.00015 1.27135
27. RY*( 8)Tl 1 0.00000 0.13113
28. RY*( 9)Tl 1 0.00000 1.74359
29. RY*( 1)Br 2 0.00016 6.20165
30. RY*( 2)Br 2 0.00009 0.51502
31. RY*( 3)Br 2 0.00004 0.54107
32. RY*( 4)Br 2 0.00002 12.32557
37. RY*( 1)Br 4 0.00016 6.20165
38. RY*( 2)Br 4 0.00009 0.51502
39. RY*( 3)Br 4 0.00004 0.54107
40. RY*( 4)Br 4 0.00002 12.32557
41. BD*( 1)Tl 1 -Br 2 0.29942 -0.09666 42(g),8(g),29(g),32(g),24(g)
33(r),35(r)
42. BD*( 1)Tl 1 -Br 4 0.29942 -0.09666 41(g),8(g),37(g),40(g),24(g)
33(r),35(r)
-------------------------------
Total Lewis 149.57361 ( 99.3189%)
Valence non-Lewis 1.01381 ( 0.6732%)
Rydberg non-Lewis 0.01200 ( 0.0080%)
-------------------------------
Total unit 1 150.59942 (100.0000%)
Charge unit 1 0.40058
Molecular unit 2 (Br)
13. LP ( 1)Br 3 1.97996 -0.70845 8(r),21(r),24(r),41(r),42(r)
29(r),37(r),32(r),40(r)
28(r)
14. LP ( 2)Br 3 1.96993 -0.31162 41(r),42(r),20(r),32(r)
40(r),29(r),37(r),23(r)
15. LP ( 3)Br 3 1.94766 -0.31348 9(r),26(r)
16. LP ( 4)Br 3 1.50274 -0.35043 8(r),41(r),42(r),33(g),36(g)
24(r),28(r),22(r),21(r)
33. RY*( 1)Br 3 0.00015 5.85391
34. RY*( 2)Br 3 0.00009 0.51502
35. RY*( 3)Br 3 0.00004 0.54107
36. RY*( 4)Br 3 0.00002 12.67457
-------------------------------
Total Lewis 35.40029 ( 99.9992%)
Valence non-Lewis 0.00000 ( 0.0000%)
Rydberg non-Lewis 0.00028 ( 0.0008%)
-------------------------------
Total unit 2 35.40058 (100.0000%)
Charge unit 2 -0.40058
12 Symmetry operations used in ECPInt.
ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 387.
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 -0.41786 0.90851 0.00000
Y 0.90851 0.41786 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 1.493791
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 1.40D-10 for atom 3.
Linear search not attempted -- first point.
ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2.
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-LAP48|Freq|RB3LYP|LANL2DZ|Br3Tl1|RG1709|10-Mar-2012|0||# freq b3lyp/lanl2dz geom=connectivity pop=(full,nbo)||TlBr3_Freq||0,1| Tl,0.,0.0000001882,0.|Br,-0.0000004282,2.650953,0.|Br,2.2957926934,-1. 3254758469,0.|Br,-2.2957922652,-1.3254765886,0.||Version=IA32W-G09RevB .01|State=1-A1'|HF=-91.2181285|RMSD=4.464e-010|RMSF=8.773e-007|ZeroPoi nt=0.0016668|Thermal=0.00872|Dipole=0.,0.,0.|DipoleDeriv=1.7586885,0., 0.,0.,1.7585665,0.,0.,0.,0.8116981,-0.3705117,0.,0.,0.,-0.8018618,0.,0 .,0.,-0.2705688,-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(T l1),3C2(Br1)]|NImag=0||0.12709073,0.,0.12709067,0.,0.,0.01130452,-0.00 204477,0.00000001,0.,0.00313767,0.00000001,-0.08268263,0.,-0.00000001, 0.08409908,0.,0.,-0.00376829,0.,0.,0.00128695,-0.06252308,0.03491717,0 .,-0.00054645,-0.00186700,0.,0.06385874,0.03491712,-0.02220411,0.,0.00 214721,-0.00070823,0.,-0.03505731,0.02337801,0.,0.,-0.00376820,0.,0.,0 .00124067,0.,0.,0.00128695,-0.06252306,-0.03491718,0.,-0.00054645,0.00 186700,0.,-0.00078912,-0.00200711,0.,0.06385871,-0.03491713,-0.0222041 3,0.,-0.00214721,-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.,0.00000 152,0.00000088,0.|||@
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 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 22:12:45 2012.
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