(CH3)3GeCl PBE1PBE/6-31G(3d,3p) opt str
0 1
Cl
Ge,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,2,B4,1,A3,4,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
H,4,B9,2,A8,1,D7,0
H,4,B10,2,A9,1,D8,0
H,5,B11,2,A10,1,D9,0
H,5,B12,2,A11,1,D10,0
H,5,B13,2,A12,1,D11,0
Variables:
B1=2.18591786
B2=1.92234777
B3=1.92234777
B4=1.92234777
B5=1.0923908
B6=1.0923908
B7=1.09472093
B8=1.0923908
B9=1.0923908
B10=1.09472093
B11=1.0923908
B12=1.0923908
B13=1.09472093
A1=105.77196141
A2=105.77196141
A3=105.77196141
A4=110.7551716
A5=110.7551716
A6=110.06379719
A7=110.7551716
A8=110.7551716
A9=110.06379719
A10=110.7551716
A11=110.7551716
A12=110.06379719
D1=120.
D2=120.
D3=-60.30638199
D4=60.30638199
D5=180.
D6=60.30638199
D7=-60.30638199
D8=180.
D9=60.30638199
D10=-60.30638199
D11=180.
1,2,3,4,5,6,7,8,9,10,11,12,13,14,0
TZV
****
Cl
D 1 1.00
3.00000000 1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
C
D 1 1.00
2.50400000 1.00000000
D 1 1.00
0.626000000 1.00000000
D 1 1.00
0.156500000 1.00000000
F 1 1.00
0.800000000 1.00000000
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
Ge
D 1 1.00 0.000000000000
0.6840000000D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.2280000000D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.7600000000D-01 0.1000000000D+01
F 1 1.00 0.000000000000
0.3500000000D+00 0.1000000000D+01
****
CH33GeBr PBE1PBE/6-31G(3d,3p) opt str
0 1
Br
Ge,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,2,B4,1,A3,4,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
H,4,B9,2,A8,1,D7,0
H,4,B10,2,A9,1,D8,0
H,5,B11,2,A10,1,D9,0
H,5,B12,2,A11,1,D10,0
H,5,B13,2,A12,1,D11,0
Variables:
B1=2.3307473
B2=1.92156852
B3=1.92156852
B4=1.92156852
B5=1.09259716
B6=1.09259716
B7=1.09467817
B8=1.09259716
B9=1.09259716
B10=1.09467817
B11=1.09259716
B12=1.09259716
B13=1.09467817
A1=105.37075392
A2=105.37075392
A3=105.37075392
A4=110.46940158
A5=110.46940158
A6=110.35895043
A7=110.46940158
A8=110.46940158
A9=110.35895043
A10=110.46940158
A11=110.46940158
A12=110.35895043
D1=120.
D2=120.
D3=-60.01582466
D4=60.01582466
D5=180.
D6=60.01582466
D7=-60.01582466
D8=180.
D9=60.01582466
D10=-60.01582466
D11=180.
1,2,3,4,5,6,7,8,9,10,11,12,13,14,0
TZV
****
C
D 1 1.00
2.50400000 1.00000000
D 1 1.00
0.626000000 1.00000000
D 1 1.00
0.156500000 1.00000000
F 1 1.00
0.800000000 1.00000000
****
H
P 1 1.00
3.00000000 1.00000000
P 1 1.00
0.750000000 1.00000000
P 1 1.00
0.187500000 1.00000000
****
Br
D 1 1.00 0.000000000000
0.1353000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.4510000000D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.1503333333D+00 0.1000000000D+01
F 1 1.00 0.000000000000
0.5600000000D+00 0.1000000000D+01
****
Ge
D 1 1.00 0.000000000000
0.6840000000D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.2280000000D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.7600000000D-01 0.1000000000D+01
F 1 1.00 0.000000000000
0.3500000000D+00 0.1000000000D+01
****