Isoflurane AG PBE1PBE/6-311+G(3d,3p) opt str
(Gaussian command file)
0 1
C
H,1,B1
O,1,B2,2,A1
C,3,B3,1,A2,2,D1,0
C,4,B4,3,A3,1,D2,0
F,5,B5,4,A4,3,D3,0
F,5,B6,4,A5,3,D4,0
F,5,B7,4,A6,3,D5,0
H,4,B8,3,A7,1,D6,0
Cl,4,B9,3,A8,1,D7,0
F,1,B10,3,A9,4,D8,0
F,1,B11,3,A10,4,D9,0
Variables:
B1=1.09161026
B2=1.37414388
B3=1.37895825
B4=1.5310316
B5=1.3248198
B6=1.33077868
B7=1.33231801
B8=1.08976746
B9=1.78525676
B10=1.35183821
B11=1.32844714
A1=112.86925239
A2=115.61656793
A3=106.83122463
A4=112.18723939
A5=110.02068525
A6=109.25196112
A7=112.54055337
A8=112.42788866
A9=110.1182017
A10=106.28031163
D1=58.65409365
D2=167.44416403
D3=59.4073177
D4=-179.37224744
D5=-60.89889982
D6=48.55071654
D7=-72.01488917
D8=-62.86159122
D9=179.98537879
1,2,3,4,5,6,7,8,9,10,11,12,0
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
****
F
D 1 1.00
7.00000000 1.00000000
D 1 1.00
1.75000000 1.00000000
D 1 1.00
0.437500000 1.00000000
F 1 1.00
1.85000000 1.00000000
****
C
H,1,B1
O,1,B2,2,A1
C,3,B3,1,A2,2,D1,0
C,4,B4,3,A3,1,D2,0
F,5,B5,4,A4,3,D3,0
F,5,B6,4,A5,3,D4,0
F,5,B7,4,A6,3,D5,0
H,4,B8,3,A7,1,D6,0
Cl,4,B9,3,A8,1,D7,0
F,1,B10,3,A9,4,D8,0
F,1,B11,3,A10,4,D9,0
Variables:
B1=1.08781982
B2=1.36387615
B3=1.39188923
B4=1.53109076
B5=1.32599759
B6=1.33047246
B7=1.33400427
B8=1.08864116
B9=1.77038619
B10=1.34598038
B11=1.35002834
A1=107.92944986
A2=116.53939973
A3=107.08849891
A4=112.20292872
A5=110.39108531
A6=109.13824183
A7=112.31201758
A8=111.64132204
A9=111.54519338
A10=110.98823504
D1=178.45144886
D2=138.83757251
D3=58.77236168
D4=-179.79066176
D5=-61.25284779
D6=20.23687145
D7=-100.79434193
D8=57.21617308
D9=-61.03873404
