/usr/share/xcrysden/examples/GAUSSIAN_files/benzene-6CH3-OCH3.g98 is in xcrysden-data 1.5.60-1.
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# B3LYP 6-31G opt scf=nosymm
Initial Structural Optimization of C6H6-5CH3-OH
0 2
C
C 1 rCC1
C 2 rCC2 1 aCCCb1
C 3 rCC3 2 aCCCb2 1 dBenzen
C 4 rCC3 3 aCCCb3 2 dBenzen
C 5 rCC2 4 aCCCb2 3 dBenzen
C 1 rCCm 2 aCCCmOH 3 dMetOH
H 7 rCH 1 aHCC 2 dH1
H 7 rCH 1 aHCC 2 dH2
H 7 rCH 1 aHCC 2 dH3
C 2 rCCm 3 aCCCm 4 dMethyl
H 11 rCH 2 aHCC 3 dH1m
H 11 rCH 2 aHCC 3 dH2m
H 11 rCH 2 aHCC 3 dH3m
C 3 rCCm 4 aCCCm 5 dMethyl
H 15 rCH 3 aHCC 4 dH1
H 15 rCH 3 aHCC 4 dH2
H 15 rCH 3 aHCC 4 dH3
C 4 rCCm 5 aCCCm 6 dMethyl
H 19 rCH 4 aHCC 5 dH1m
H 19 rCH 4 aHCC 5 dH2m
H 19 rCH 4 aHCC 5 dH3m
C 5 rCCm 6 aCCCm 1 dMethyl
H 23 rCH 5 aHCC 6 dH1
H 23 rCH 5 aHCC 6 dH2
H 23 rCH 5 aHCC 6 dH3
C 6 rCCm 1 aCCCm 2 dMethyl
H 27 rCH 6 aHCC 1 dH1m
H 27 rCH 6 aHCC 1 dH2m
H 27 rCH 6 aHCC 1 dH3m
O 1 rCO 2 aCCO 3 dOH
C 31 r31_32 1 a1_31_32 2 d31_1_2_32
H 32 r32_33 31 a31_32_33 1 180.0
H 32 r32_33 31 a31_32_33 1 60.0
H 32 r32_33 31 a31_32_33 1 -60.0
Variables:
rCO = 1.504
rCC1 = 1.5166
rCC2 = 1.381
rCC3 = 1.4379
rCCm = 1.52
rCH = 1.10
aHCC = 112.35
aCCCb1 = 120.1
aCCCb2 = 120.2
aCCCb3 = 120.3
aCCCmOH= 120.0
aCCO = 120.0
dMetOH = 120.0
dOH =-120.0
aCCCm = 120.0
dBenzen = 0.0
dMethyl = 180.0
dH1 = 90.0
dH2 = -30.0
dH3 =-150.0
dH1m = -90.1
dH2m = 30.1
dH3m = 150.1
r31_32 = 1.5
a1_31_32 = 120.0
d31_1_2_32 = 60.0
r32_33 = 1.1
a31_32_33 = 107.0
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