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[求助]
L601.exe
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輸入文件為: Gaussian 03: x86-Linux-G03RevB.02 16-Apr-2003 6-May-2011 ********************************************** %nproc=4 Will use up to 4 processors via shared memory. %mem=1000MB ------------------------------- # opt oniom(b3lyp/lanl2dz:mndo) ------------------------------- 1/14=-1,18=20,26=3,38=1,52=2/1,3; 2/9=110,17=6,18=5,40=1/2; 1/14=-1,18=20,38=1,52=2,53=3172/20; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=4,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/7=1,33=-1/16; 1/14=-1,18=20,52=2,53=2032/20; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,94=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,33=-1/1,2,3,16; 1/14=-1,18=20,52=2,53=1022/20; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=4,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/7=1,33=-1/16; 1/14=-1,18=20,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,52=2/3(1); 99//99; 2/9=110/2; 1/14=-1,18=20,52=2,53=3173/20; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=4,22=1,24=3,35=1/1,2; 7/7=1,33=-1/16; 1/14=-1,18=20,52=2,53=2033/20; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,94=2/2; 7/7=1,33=-1/1,2,3,16; 1/14=-1,18=20,52=2,53=1023/20; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=4,22=1,24=3,35=1/1,2; 7/7=1,33=-1/16; 1/14=-1,18=20,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,52=2/3(-16); 2/9=110/2; 99//99; 輸出為: Orbital symmetries: Logic error in ReDoC1: IndI= 442 but NBasI= 440. Error termination via Lnk1e in /home/fuhui/g03/l601.exe at Fri May 6 09:05:39 2011. Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 1 Scr= 1 求教高手這個(gè)問(wèn)題該怎么解決啊 不勝感激 |
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