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SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error ERROR!!!! SCF has not converged. Gradients and post-SCF results would be GARBAGE!! SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error SCF Error Error termination via Lnk1e in /opt/g16/l801.exe at Sun Oct 16 02:27:52 2016. Job cpu time: 0 days 0 hours 0 minutes 2.7 seconds. Elapsed time: 0 days 0 hours 12 minutes 39.9 seconds. File lengths (MBytes): RWF= 939 Int= 0 D2E= 0 Chk= 42 Scr= 1 ÕâÊÇÊäÈëÎļþ %mem=400MW %nproc=1 %nprocl=8 #p b3lyp 6-31G(d) scf=(maxcyc=80,conver=6,xqc,novaracc) opt(maxcyc=200,calcfc,loose,maxstep=25,notrust,cartesian) freq(noraman) int=ultrafine Q7bd 0 1 C 0.84620000 1.17730000 20.96810000 ÄÄÀï³ö´íÁË£¬Çó´óÉñÖ¸µã£¬ÎÒÊÇÒ»¸öС²ËÄñ~ |
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