From owner-chemistry:~at~:ccl.net Fri Aug 29 11:30:00 2014 From: "Ayyaz Mahmood ayyazcmc]![gmail.com" To: CCL Subject: CCL: Need help Message-Id: <-50454-140829112748-29129-E7W2KqiJVbDky5qwh9D15g ~~ server.ccl.net> X-Original-From: "Ayyaz Mahmood" Date: Fri, 29 Aug 2014 11:27:47 -0400 Sent to CCL by: "Ayyaz Mahmood" [ayyazcmc-.-gmail.com] Dear all, I am trying to find TS but getting a link error 9999 and I am pretty sure that its not due to the number of steps. There is one imaginary frequency but the calculations finish with link error 9999. I tried increasing maxstep and other keywords like 'int=grid=ultrafine', 'noeigentest' but the error persist. I am copying important parts of the output file. Ill highly appreciate any help. Thanks ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=10GB ----------------------------------------------------- # mp2/6-31+g(d,p) int=grid=ultrafine opt=(ts,calcall) ----------------------------------------------------- ~~~~ ------------------- TS for SN2 external ------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: S -1.2799 -0.59742 -0.5147 O -2.63858 -1.09165 -0.14113 O -0.37448 -0.76921 0.78715 O -1.39835 1.11113 -0.59654 C 1.27073 -0.44943 0.58901 H 1.27101 0.61732 0.42878 H 1.58078 -0.79681 1.55978 H 1.53055 -1.0751 -0.25184 C -1.99212 1.73639 0.55046 H -2.00309 2.80504 0.32891 H -3.0133 1.37484 0.70406 H -1.39548 1.54716 1.44748 O 3.4622 -0.11055 0.52736 C 3.789 0.41412 -0.69072 H 3.33812 1.42332 -0.89363 H 4.88745 0.55843 -0.83144 H 3.47039 -0.21979 -1.56407 ~~~~~~ Full mass-weighted force constant matrix: Low frequencies --- -444.4872 0.0016 0.0024 0.0032 19.4125 21.9612 Low frequencies --- 28.4226 32.7338 48.8867 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -444.4872 29.5928 48.8532 Red. masses -- 10.7201 2.9979 5.0114 Frc consts -- 1.2479 0.0015 0.0070 IR Inten -- 1595.1678 1.5930 7.1826 ~~~~~~ Cartesian Forces: Max 0.006832442 RMS 0.002082101 WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Error termination request processed by link 9999. Error termination via Lnk1e in /opt/lqtc/octa/g09/l9999.exe at Tue Aug 26 05:02:56 2014. Job cpu time: 0 days 2 hours 45 minutes 7.0 seconds. File lengths (MBytes): RWF= 10294 Int= 0 D2E= 0 Chk= 5 Scr= 1