From NWChem
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Just Got Here
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| 11:48:35 PM PDT - Tue, Apr 1st 2014 |
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Hi, I really need immidiate help with my file im working for my university project. I am working on geometry optimization file, and I need the output xyz coordinates to run cosmo calculations on the molecule. I inputed the driver command, but the files arnt being formed. Please take a look at my program below and suggest where I would be going wrong. I'd be greatful!
start hexadecane
title "Hexadecane in 6-13 g basis set"
geometry units au
C 1.01239 -0.09867 -0.01056
C 2.53239 -0.09867 -0.01056
C 3.03905 -1.52360 -0.16310
C 4.55905 -1.52360 -0.16310
C 5.06571 -2.94853 -0.31564
C 6.58571 -2.94853 -0.31564
C 7.09237 -4.37346 -0.46818
C 8.61237 -4.37346 -0.46818
C 9.11903 -5.79839 -0.62072
C 10.63903 -5.79839 -0.62072
C 11.14570 -7.22332 -0.77326
C 12.66570 -7.22332 -0.77326
C 13.17236 -8.64825 -0.92580
C 14.69236 -8.64825 -0.92580
C 15.19902 -10.07318 -1.07834
C 16.71902 -10.07318 -1.07834
H 0.65573 0.90441 0.09682
H 0.65572 -0.69320 0.80444
H 0.65572 -0.50721 -0.93294
H 2.88906 0.30988 0.91182
H 2.88906 0.49587 -0.82556
H 2.68238 -1.93214 -1.08548
H 2.68238 -2.11813 0.65189
H 4.91572 -1.11505 0.75928
H 4.91572 -0.92906 -0.97810
H 4.70904 -3.35707 -1.23802
H 4.70904 -3.54306 0.49935
H 6.94238 -2.53998 0.60674
H 6.94238 -2.35399 -1.13064
H 6.73571 -4.78200 -1.39056
H 6.73570 -4.96799 0.34681
H 8.96904 -3.96491 0.45419
H 8.96904 -3.77892 -1.28318
H 8.76237 -6.20693 -1.54310
H 8.76237 -6.39292 0.19427
H 10.99570 -5.38984 0.30165
H 10.99570 -5.20385 -1.43572
H 10.78903 -7.63186 -1.69564
H 10.78903 -7.81785 0.04173
H 13.02236 -6.81477 0.14911
H 13.02236 -6.62878 -1.58826
H 12.81569 -9.05679 -1.84818
H 12.81569 -9.24278 -0.11081
H 15.04902 -8.23970 -0.00343
H 15.04903 -8.05371 -1.74080
H 14.84235 -10.48172 -2.00072
H 14.84235 -10.66771 -0.26335
H 17.07568 -9.47864 -1.89334
H 17.07569 -11.07625 -1.18573
H 17.07569 -9.66464 -0.15597
end
basis
H library 6-31g
C library 6-31g
end
task scf
restart hexadecane
title "hexadecane geometry optimization"
task scf optimize
driver
xyz test
end
driver
maxiter 200
end
A document named "test" should be formed according to my program, but that isn't happening. Please suggest where I might be going wrong. Looking foward to your earliest replies!
Thank youu 
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