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Atomic and Condensed Matter
How can I tell Gaussian to read coordinates as Cartesian?
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[QUOTE="Dan Zar, post: 5461973, member: 585749"] Hello, I have been I am trying to optimize a molecule (crowded) with the chemical formula C[SUB]60[/SUB]H[SUB]52[/SUB]O[SUB]18[/SUB]P[SUB]4[/SUB]S[SUB]4[/SUB]W[SUB]2[/SUB]. The problem arises after 2 days, which means that the initial geometry was not a problem. " GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Eigenvalue 413 is 0.00D+00 should be greater than 0.000001 Eigenvector: D277 D150 D285 D125 D107 1 0.20405 0.18720 0.18095 -0.15451 0.15144 D106 A25 D282 A12 A102 1 -0.13068 0.11427 0.11277 0.10924 0.10854 Eigenvalue 414 is 0.00D+00 should be greater than 0.000001 Eigenvector: D83 D84 A21 A20 D154 1 0.21436 -0.21436 -0.16516 -0.16486 -0.16256 D10 D139 A98 D156 A25 1 -0.15477 -0.14609 -0.13263 0.13015 -0.11971 NTrRot= -1 NTRed= 736 NAtoms= 140 NSkip= 322 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in /sw/apps/gaussian/g09.a02/tintin/l103.exe at Mon May 2 10:48:44 2016. Job cpu time: 2 days 10 hours 51 minutes 51.9 seconds. File lengths (MBytes): RWF= 3620 Int= 0 D2E= 0 Chk= 92 Scr= 1 " Thank you very much. [/QUOTE]
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How can I tell Gaussian to read coordinates as Cartesian?
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