Hello,
I am trying to compute a DFT/6-31G** calculation of a large system. All the details can be found via this link.
I use a xyz file :
151
C 8.77882 4.09466 0.00000
C 2.92487 0.00000 0.00000
C 2.92487 8.18931 0.00000
C 2.92487 0.00000 8.18421
C 2.92487 8.18931 8.18421
C 2.92908 0.00000 4.09210
C 2.92908 8.18931 4.09210
C 8.78304 4.09466 4.09210
C 2.92908 4.09466 0.00000
C 2.92908 4.09466 8.18421
C 8.78304 0.00000 0.00000
C 8.78304 8.18931 0.00000
C 8.78304 0.00000 8.18421
C 8.78304 8.18931 8.18421
C 8.77882 0.00000 4.09210
C 8.77882 8.18931 4.09210
C 2.92487 4.09466 4.09210
H 3.52443 0.65121 7.64094
H 2.32952 7.53810 3.54884
H 8.18348 3.44344 3.54884
H 9.37839 3.44344 0.54327
H 3.52443 7.53810 0.54327
H 2.32952 0.65121 4.63537
H 8.18348 4.74587 4.63537
H 2.32952 3.44344 0.54327
H 8.18348 7.53810 0.54327
H 9.37839 0.65121 4.63537
H 3.52443 4.74587 4.63537
H 2.32952 4.74587 7.64094
H 8.18348 0.65121 7.64094
H 9.37839 7.53810 3.54884
H 3.52443 3.44344 3.54884
H 8.17915 4.63761 0.65146
H 2.32519 0.54295 0.65146
H 3.52876 7.64636 4.74357
H 9.38272 3.55170 4.74357
H 2.32519 7.64636 7.53275
H 3.52876 0.54295 3.44064
H 9.38272 4.63761 3.44064
H 3.52876 3.55170 7.53275
H 9.38272 7.64636 7.53275
H 8.17915 0.54295 3.44064
H 2.32519 4.63761 3.44064
H 3.52876 4.63761 0.65146
H 9.38272 0.54295 0.65146
H 8.17915 7.64636 4.74357
H 2.32519 3.55170 4.74357
C 0.00000 5.97508 1.88499
C 11.70791 5.97508 1.88499
C 5.85395 1.88043 1.88499
C 0.00000 6.30888 5.97709
C 11.70791 6.30888 5.97709
C 5.85395 2.21423 5.97709
C 0.00000 2.21423 6.29922
C 11.70791 2.21423 6.29922
C 5.85395 6.30888 6.29922
C 0.00000 1.88043 2.20712
C 11.70791 1.88043 2.20712
C 5.85395 5.97508 2.20712
H 0.00000 4.96215 1.63062
H 11.70791 4.96215 1.63062
H 5.85395 0.86749 1.63062
H 0.00000 7.32182 5.72273
H 11.70791 7.32182 5.72273
H 5.85395 3.22716 5.72273
H 0.00000 3.22716 6.55359
H 11.70791 3.22716 6.55359
H 5.85395 7.32182 6.55359
H 0.00000 0.86749 2.46148
H 11.70791 0.86749 2.46148
H 5.85395 4.96215 2.46148
H 0.00000 6.07319 2.92504
H 11.70791 6.07319 2.92504
H 5.85395 1.97854 2.92504
H 0.00000 6.21077 7.01714
H 11.70791 6.21077 7.01714
H 5.85395 2.11612 7.01714
H 0.00000 2.11612 5.25917
H 11.70791 2.11612 5.25917
H 5.85395 6.21077 5.25917
H 0.00000 1.97854 1.16707
H 11.70791 1.97854 1.16707
H 5.85395 6.07319 1.16707
H 0.85234 6.43270 1.49198
H 6.70629 2.33805 1.49198
H 10.85557 5.85126 5.58409
H 5.00162 1.75661 5.58409
H 0.85234 1.75661 6.69223
H 6.70629 5.85126 6.69223
H 10.85557 2.33805 2.60012
H 5.00162 6.43270 2.60012
H 10.85557 1.75661 6.69223
H 5.00162 5.85126 6.69223
H 0.85234 2.33805 2.60012
H 6.70629 6.43270 2.60012
H 10.85557 6.43270 1.49198
H 5.00162 2.33805 1.49198
H 0.85234 5.85126 5.58409
H 6.70629 1.75661 5.58409
H 9.37839 4.74587 -0.54327
H 8.17915 3.55170 -0.65146
H 3.52443 0.65121 -0.54327
H 3.52443 -0.65121 0.54327
H 2.32519 -0.54295 -0.65146
H 3.52443 8.84052 -0.54327
H 2.32519 8.73226 0.65146
H 2.32519 7.64636 -0.65146
H 3.52443 -0.65121 8.72748
H 2.32519 0.54295 8.83567
H 2.32519 -0.54295 7.53275
H 3.52443 8.84052 7.64094
H 3.52443 7.53810 8.72748
H 2.32519 8.73226 8.83567
H 2.32952 -0.65121 3.54884
H 3.52876 -0.54295 4.74357
H 2.32952 8.84052 4.63537
H 3.52876 8.73226 3.44064
H 2.32952 4.74587 -0.54327
H 3.52876 3.55170 -0.65146
H 2.32952 3.44344 8.72748
H 3.52876 4.63761 8.83567
H 8.18348 -0.65121 0.54327
H 8.18348 0.65121 -0.54327
H 9.38272 -0.54295 -0.65146
H 8.18348 8.84052 -0.54327
H 9.38272 7.64636 -0.65146
H 9.38272 8.73226 0.65146
H 8.18348 -0.65121 8.72748
H 9.38272 -0.54295 7.53275
H 9.38272 0.54295 8.83567
H 8.18348 7.53810 8.72748
H 8.18348 8.84052 7.64094
H 9.38272 8.73226 8.83567
H 9.37839 -0.65121 3.54884
H 8.17915 -0.54295 4.74357
H 9.37839 8.84052 4.63537
H 8.17915 8.73226 3.44064
H -0.85234 6.43270 1.49198
H 12.56025 6.43270 1.49198
H -0.85234 5.85126 5.58409
H 12.56025 5.85126 5.58409
H -0.85234 1.75661 6.69223
H 12.56025 1.75661 6.69223
H -0.85234 2.33805 2.60012
H 12.56025 2.33805 2.60012
C 8.77882 4.09466 8.18421
H 9.37839 4.74587 7.64094
H 8.17915 3.55170 7.53275
H 9.37839 3.44344 8.72748
H 8.17915 4.63761 8.83567
H -1.11574 13.05333 18.93331
When I am trying to run this calculation. NWCHEM6.5 stop during the MP2 semidirect part... Can you help to know why?
For more details here the last post I wrote about a connected subject: HERE.
In advance, Thank you.
Guillaume
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