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gonglijing金虫 (初入文坛)
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[求助]
gaussian算频率l1002.exe出错!
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结构是先优化好的,再算频率出错,请帮忙看看问题在哪？又该如何解决呢？ 我用的是linux系统，输入文件如下 %chk=freq.chk %nprocshared=8 %mem=150MW #p freq hf/3-21g geom=allcheck guess=read test 输出文件后面的部分如下 807 vectors produced by pass 5 Test12= 6.12D-13 1.00D-09 XBig12= 2.93D-11 3.28D-07. 700 vectors produced by pass 6 Test12= 6.12D-13 1.00D-09 XBig12= 1.61D-13 2.79D-08. 12 vectors produced by pass 7 Test12= 6.12D-13 1.00D-09 XBig12= 8.87D-16 1.58D-09. Applied DIIS recursively to reduced A of dimension 5556. DIIS for IP= 0 IOff= 0 NDo= 50 converged in 26 iterations. DIIS for IP= 4 IOff= 300 NDo= 50 converged in 26 iterations. DIIS for IP= 7 IOff= 100 NDo= 50 converged in 26 iterations. DIIS for IP= 3 IOff= 150 NDo= 50 converged in 26 iterations. DIIS for IP= 1 IOff= 200 NDo= 50 converged in 26 iterations. DIIS for IP= 5 IOff= 250 NDo= 50 converged in 26 iterations. DIIS for IP= 2 IOff= 50 NDo= 50 converged in 25 iterations. DIIS for IP= 6 IOff= 350 NDo= 50 converged in 26 iterations. DIIS for IP= 7 IOff= 500 NDo= 50 converged in 25 iterations. DIIS for IP= 6 IOff= 750 NDo= 50 converged in 25 iterations. DIIS for IP= 0 IOff= 400 NDo= 50 converged in 26 iterations. DIIS for IP= 4 IOff= 450 NDo= 50 converged in 26 iterations. DIIS for IP= 1 IOff= 600 NDo= 50 converged in 26 iterations. DIIS for IP= 5 IOff= 650 NDo= 50 converged in 26 iterations. DIIS for IP= 3 IOff= 550 NDo= 50 converged in 26 iterations. DIIS for IP= 2 IOff= 700 NDo= 50 converged in 26 iterations. DIIS for IP= 7 IOff= 800 NDo= 13 converged in 25 iterations. FullF1: Do perturbations 1 to 3. NIJ > Max2 in MMCore. Error termination via Lnk1e in /usr/local/g09//g09/l1002.exe at Fri Nov 2 18:02:19 2012. Job cpu time: 14 days 2 hours 20 minutes 27.4 seconds. File lengths (MBytes): RWF= 100214 Int= 0 D2E= 0 Chk= 206 Scr= 1 |
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