From owner-chemistry@ccl.net Sat Dec 11 13:48:01 2021 From: "Uttama Mukherjee uttamachemistry]![gmail.com" To: CCL Subject: CCL:G: problem in SMD calculations Message-Id: <-54533-211211134528-8226-kY2mO5AT8omaRztMfb208Q##server.ccl.net> X-Original-From: "Uttama Mukherjee" Date: Sat, 11 Dec 2021 13:45:26 -0500 Sent to CCL by: "Uttama Mukherjee" [uttamachemistry[A]gmail.com] Dear Sir, I am performing some SMD calculations with water as a solvent, using Gaussian 09 software. In some calculations, where I need to optimize a transition state for a H abstraction process, I am getting a very-well optimized TS in the gas phase, but as soon as I perform the same calculations in SMD, I get a peculiar output with error. A part of the output looks like ---- Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvectors required to have negative eigenvalues: R1 D123 D122 D121 D120 1 NaN NaN NaN NaN NaN D119 D118 D117 D116 D115 1 NaN NaN NaN NaN NaN Item Value Threshold Converged? Maximum Force 0.116116 0.000450 NO RMS Force 0.013171 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= NaN Optimization aborted. -- No acceptable step. Error termination request processed by link 9999. Error termination via Lnk1e in /apps/codes/g09/l9999.exe at Tue Dec 7 16:47:11 2021. Job cpu time: 0 days 2 hours 19 minutes 53.5 seconds. File lengths (MBytes): RWF= 590 Int= 0 D2E= 0 Chk= 18 Scr= 2 I have tried calculation at DFT/6-31+g(d), 6-31+g(d,p) and 6-311++g(d,p), but nothing works out once SMD calculations are included, also tried using "nosymm" keyword, but it didn't help. I would be grateful if you could provide any suggestion to overcome this problem. Thanks in advance. Regards, Uttama