# B1LYP/GEN prop scf=tight

ClCHCHNO partial ro Sakaizumi et al Set I

0 1
Cl
C 1 B1
C 2 B2 1 A1
H 2 B3 3 A3 1 180.
N 3 B4 2 A2 1 180.
H 3 B5 2 -A4 1 180.
O 5 B6 3 A5 1 180.

B1 1.716
B2 1.320
B3 1.080
B4 1.434
B5 1.089
B6 1.220
A1 123.
A2 123.
A3 116.1
A4 121.0
A5 112.90

1,2,3,4,5,6,7,0
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
****
O
D 1 1.00
5.16000000 1.00000000
D 1 1.00
1.29200000 1.00000000
D 1 1.00
0.322500000 1.00000000
F 1 1.00
1.40000000 1.00000000
****
N
D 1 1.00
3.65200000 1.00000000
D 1 1.00
0.913000000 1.00000000
D 1 1.00
0.228250000 1.00000000
F 1 1.00
1.00000000 1.00000000
****