srDFT_G2/Ref/Molecules/g09/VDZ/H3COH.inp

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2019-03-26 11:00:25 +01:00
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363