optimized structure with ~re bond lengths
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,4,D2,0
C,2,B5,1,A4,3,D3,0
H,2,B6,1,A5,6,D4,0
H,2,B7,1,A6,6,D5,0
C,6,B8,2,A7,1,D6,0
H,6,B9,2,A8,1,D7,0
H,6,B10,2,A9,1,D8,0
H,9,B11,6,A10,2,D9,0
H,9,B12,6,A11,2,D10,0
C,9,B13,6,A12,2,D11,0
Cl,14,B14,9,A13,6,D12,0
O,14,B15,9,A14,6,D13,0
Variables:
B1= 1.5205
B2=1.0901
B3=1.0913
B4=1.0910
B5= 1.5214
B6=1.0946
B7=1.0917
B8= 1.5189
B9=1.0938
B10=1.0928
B11=1.0942
B12=1.0930
B13= 1.5016
B14=1.8030
B15= 1.1848
A1=111.30049534
A2=110.8223854
A3=110.60726143
A4=112.15943029
A5=109.70179969
A6=109.50677814
A7=112.96032435
A8=109.17435266
A9=109.7401757
A10=112.01432424
A11=111.5562243
A12=112.62673022
A13=111.9567096
A14=127.50894268
D1=120.21863784
D2=119.72689097
D3=-179.38384436
D4=121.07089942
D5=-121.70217056
D6=179.88556778
D7=59.43699501
D8=-57.70137154
D9=-169.65455803
D10=-50.84241401
D11=71.06479717
D12=-171.79506627
D13=9.88638381
optimized structure with ~re bond lengths.
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,4,D2,0
C,2,B5,1,A4,3,D3,0
H,2,B6,1,A5,6,D4,0
H,2,B7,1,A6,6,D5,0
C,6,B8,2,A7,1,D6,0
H,6,B9,2,A8,1,D7,0
H,6,B10,2,A9,1,D8,0
H,9,B11,6,A10,2,D9,0
H,9,B12,6,A11,2,D10,0
C,9,B13,6,A12,2,D11,0
Cl,14,B14,9,A13,6,D12,0
O,14,B15,9,A14,6,D13,0
Variables:
B1= 1.5205
B2=1.0901
B3=1.0913
B4=1.0910
B5= 1.5214
B6=1.0946
B7=1.0917
B8= 1.5189
B9=1.0938
B10=1.0928
B11=1.0942
B12=1.0930
B13= 1.5016
B14=1.8030
B15= 1.1848
A1=111.42538631
A2=110.91898579
A3=110.68803711
A4=112.00345609
A5=109.75777522
A6=109.59725179
A7=113.02030077
A8=109.29865289
A9=109.76500134
A10=112.15112968
A11=111.90497761
A12=112.62033847
A13=111.72078124
A14=127.99237153
D1=120.24457293
D2=119.69704315
D3=-179.37572034
D4=121.18850347
D5=-121.73793642
D6=-179.87147299
D7=59.51711402
D8=-57.45769989
D9=-169.61879639
D10=-50.72734511
D11=71.0241495
D12=-172.46884504
D13=8.91571884