刚接触高斯，之前算得好好的，现在提交上去都是立马失败，这是我的输入文件，试过好几种基组都没用，之前的提交上去起码在运算
%mem=200MW
#p opt b3lyp/6-31g(d)
Title Card Required
0 1
C -5.30147125 -1.80887101 0.16999234
C -3.87404010 -1.81202070 0.16938037
C -3.17972304 -0.57865747 0.16998812
C -3.88426215 0.61458073 0.16878978
C -5.28625014 0.60879793 0.16831416
C -5.97953145 -0.58069821 0.16929729
H -3.34140701 1.55401316 0.16873157
H -5.82848819 1.54743152 0.16737481
H -7.06453142 -0.58051764 0.16911968
C -5.13305789 -4.26527493 0.42643537
C -3.61594202 -4.28958257 0.40472675
C -5.85911378 -3.10228180 0.35685665
C -3.04700661 -2.99762793 0.30782109
H -6.93793537 -3.18387967 0.45109983
C -5.01757871 -6.79394983 0.68859992
C -3.57203260 -6.83282216 0.60511781
H -5.57609385 -7.71835221 0.79235957
C -5.65521650 -5.60854081 0.63639108
C -2.94490163 -5.55479535 0.47000961
H -6.73024358 -5.66321284 0.77259955
C -1.73482618 -0.56814122 0.07293766
C -0.96959658 -1.68736218 0.09538969
C -1.47017301 -5.45827794 0.41547562
C -0.83975547 -4.19248763 0.34195950
C -1.60106312 -2.98413244 0.21745135
C -2.77458873 -7.97571828 0.63840048
C -1.37287787 -7.96076252 0.61417297
C -0.79012683 -6.71507151 0.47786763
H -3.27088719 -8.93937408 0.68615347
H -0.78443338 -8.86736778 0.69697390
H 0.29249386 -6.68767346 0.41148407
H 0.24407171 -4.13582472 0.38074029
H 0.11025964 -1.61129386 0.02225181
H -1.23584906 0.39049784 -0.02328078
O -1.43506893 -5.51854540 -0.47691685
H -0.47506893 -5.51854540 -0.47691685
H -1.75552351 -4.61360957 -0.47691685
O -4.68891029 -2.39345214 -0.51209869
H -3.72891029 -2.39345214 -0.51209869
H -5.00936488 -1.48851631 -0.51209869
O -3.34607276 -4.59868724 -0.00681677
H -2.38607276 -4.59868724 -0.00681677
H -3.66652734 -3.69375141 -0.00681677
O -3.87080790 0.56639749 -0.36525056
H -2.91080790 0.56639749 -0.36525056
H -4.19126248 1.47133332 -0.36525056
O -5.59516117 -5.59062564 0.07716248
H -4.63516117 -5.59062564 0.07716248
H -5.91561576 -4.68568981 0.07716248
这是out文件
****************************************** Gaussian 09: IA32W-G09RevD.01 24-Apr-2013 19-Apr-2019 ****************************************** %mem=200MW --------------------------------------- #p opt b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Apr 19 09:39:18 2019, MaxMem= 209715200 cpu: 0.0 (Enter C:\G09W\l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.30147 -1.80887 0.16999 C -3.87404 -1.81202 0.16938 C -3.17972 -0.57866 0.16999 C -3.88426 0.61458 0.16879 C -5.28625 0.6088 0.16831 C -5.97953 -0.5807 0.1693 H -3.34141 1.55401 0.16873 H -5.82849 1.54743 0.16737 H -7.06453 -0.58052 0.16912 C -5.13306 -4.26527 0.42644 C -3.61594 -4.28958 0.40473 C -5.85911 -3.10228 0.35686 C -3.04701 -2.99763 0.30782 H -6.93794 -3.18388 0.4511 C -5.01758 -6.79395 0.6886 C -3.57203 -6.83282 0.60512 H -5.57609 -7.71835 0.79236 C -5.65522 -5.60854 0.63639 C -2.9449 -5.5548 0.47001 H -6.73024 -5.66321 0.7726 C -1.73483 -0.56814 0.07294 C -0.9696 -1.68736 0.09539 C -1.47017 -5.45828 0.41548 C -0.83976 -4.19249 0.34196 C -1.60106 -2.98413 0.21745 C -2.77459 -7.97572 0.6384 C -1.37288 -7.96076 0.61417 C -0.79013 -6.71507 0.47787 H -3.27089 -8.93937 0.68615 H -0.78443 -8.86737 0.69697 H 0.29249 -6.68767 0.41148 H 0.24407 -4.13582 0.38074 H 0.11026 -1.61129 0.02225 H -1.23585 0.3905 -0.02328 O -1.43507 -5.51855 -0.47692 H -0.47507 -5.51855 -0.47692 H -1.75552 -4.61361 -0.47692 O -4.68891 -2.39345 -0.5121 H -3.72891 -2.39345 -0.5121 H -5.00936 -1.48852 -0.5121 O -3.34607 -4.59869 -0.00682 H -2.38607 -4.59869 -0.00682 H -3.66653 -3.69375 -0.00682 O -3.87081 0.5664 -0.36525 H -2.91081 0.5664 -0.36525 H -4.19126 1.47133 -0.36525 O -5.59516 -5.59063 0.07716 H -4.63516 -5.59063 0.07716 H -5.91562 -4.68569 0.07716 Add virtual bond connecting atoms O44 and C4 Dist= 1.01D+00. Add virtual bond connecting atoms O47 and C18 Dist= 1.06D+00. Add virtual bond connecting atoms O41 and C11 Dist= 1.10D+00. Add virtual bond connecting atoms H43 and C11 Dist= 1.37D+00. Add virtual bond connecting atoms C23 and O35 Dist= 1.69D+00. Add virtual bond connecting atoms H42 and H37 Dist= 1.49D+00. Add virtual bond connecting atoms H39 and C2 Dist= 1.71D+00. Add virtual bond connecting atoms H40 and C1 Dist= 1.53D+00. NAtoms= 49 NQM= 49 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 0 0 0 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 1 12 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 1 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 12 12 12 12 12 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 16 1 1 16 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 NucSpn= 1 1 1 1 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 IAtWgt= 16 1 1 16 1 1 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 NucSpn= 0 1 1 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Apr 19 09:39:18 2019, MaxMem= 209715200 cpu: 0.0
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