Oh thanks! I'll check that link out and see about adding iterations to the SCF energy calculations. I just realized I forgot to include the geometry in the input file. Here's the whole input file for one of my Ethylbromide with iodide using HF, 3-21G runs
title "Et TS HF COSMO 3-21G"
echo
charge -1
geometry
zmatrix
C
C 1 B1
H 2 B2 1 A1
H 2 B3 1 A2 3 D1
H 2 B4 1 A3 3 D2
Br 1 B5 2 A4 3 D3
H 1 B6 2 A5 3 D4
H 1 B7 2 A6 3 D5
I 1 B8 2 A7 3 D6
variables
B1 1.5113002
B2 1.0798152
A1 107.71964
B3 1.0799266
A2 110.52351
D1 119.62510
B4 1.0799274
A3 110.52139
D2 -119.62395
B5 2.7091183
A4 99.289855
D3 -0.0360276
B6 1.0610559
A5 120.75073
D4 84.757276
B7 1.0610509
A6 120.75305
D5 -84.828261
B8 2.7265751
A7 99.971164
D6 179.96836
end
end
basis noprint
* library 3-21G
end
scf
noprint "final vectors analysis"
singlet
end
driver
gmax 0.000015
grms 0.00001
maxiter 2000
end
task scf energy
property
dipole
mulliken
end
COSMO
dielec 20.7
rsolv 3.08
end
task scf property
task scf freq
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