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[求助]
高斯计算IRC时，来时出现内坐标错误！！！搞得头大了，求解。。。
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%chk=C:\G09W\suiyilianxi\a.chk ---------------------------------------------------------------------- # irc=rcfc rhf/6-31g(d) scrf=check guess=tcheck geom=(connectivity,all check) genchk ---------------------------------------------------------------------- 1/10=5,14=-1,18=10,29=7,38=1,40=1,44=3,57=2/1,23; 2/12=2,29=1,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/14=-1,18=10,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=1,14=-2,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/14=-1,18=10,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\G09W\suiyilianxi\a.chk Charge = 0 Multiplicity = 1 C,0,0.1533843494,0.1359834567,0. H,0,1.0225136682,-0.5308142229,0. H,0,-0.7045583508,1.001689384,0. O,0,0.4066450632,1.3794678523,0. WANTED AN INTEGER AS INPUT. FOUND A STRING AS INPUT. Title Card Required ? Error termination via Lnk1e in C:\G09W\l101.exe at Wed May 14 14:31:54 2014. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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