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[求助]
计算出错，求大神助攻。
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高斯计算出错，求大神助攻。问题在哪里，需要怎么修改呢？ 贴出输入文件 %nprocshared=4 %mem=10GB #p td=(nstates=50,root=4) b3lyp/6-31g(d) scrf=(cpcm,solvent=methanol) geom=connectivity s-36_ecd 0 1 C 6.46332000 2.49470400 -0.39306000 C 7.31947200 1.40027200 -0.57685000 C 6.79557700 0.11369500 -0.49563500 C 5.41097800 -0.08639400 -0.21955500 C 4.57383800 1.05131800 -0.06615900 C 5.08898700 2.33425300 -0.14572500 C 4.87031700 -1.40081900 -0.04109700 C 3.42323000 -1.49076100 0.42881400 C 2.61584600 -0.33825100 -0.19275200 O 3.24168100 0.92090200 0.17264300 C 1.17791600 -0.29458100 0.25876900 O 2.86290500 -2.73180300 0.07539800 C 0.16739000 -0.74142000 -0.60566400 C -1.14811200 -0.75684900 -0.14731400 C -1.44391900 -0.31540000 1.13497700 C -0.45802500 0.14704200 2.00944900 C 0.86150600 0.14503100 1.55390700 C -2.45645400 -1.13947700 -0.81158900 C -3.44746000 -1.12057900 0.39604300 O -2.77045200 -0.35741500 1.45985000 C -4.80709200 -0.53543200 0.12949000 C -2.44038200 -2.49585700 -1.53221200 C -4.95273000 0.84174700 -0.12538600 C -6.20748800 1.36779900 -0.40482200 C -7.34145000 0.52339500 -0.44314500 C -7.19647900 -0.83459600 -0.19145200 C -5.93188900 -1.35935600 0.10060300 O -8.56848600 1.04662900 -0.72104700 O -2.08241200 -3.57796200 -0.68161700 O -0.75101900 0.58576800 3.26852100 O 7.61177500 -0.93886700 -0.66330400 O 6.91193400 3.76828900 -0.46258400 O 5.50745500 -2.45919300 -0.22215500 O -6.49633300 2.68108900 -0.66147000 C -5.42418100 3.62290300 -0.67114900 H 8.37607400 1.53870800 -0.77968900 H 4.44626600 3.19893700 -0.03851600 H 3.43122100 -1.35048000 1.52458400 H 2.65937300 -0.44093300 -1.28482800 H 3.62481900 -3.31956200 -0.07635600 H 0.41408800 -1.06945800 -1.61097900 H 1.64022800 0.49998000 2.22079700 H -2.74289900 -0.37648500 -1.54814300 H -3.54863100 -2.14570700 0.76900100 H -3.44407800 -2.72148400 -1.90653200 H -1.77212800 -2.43344600 -2.40282100 H -4.08311600 1.48715100 -0.08734800 H -8.07563000 -1.47004000 -0.21808000 H -5.83035200 -2.42065500 0.30708300 H -8.44914000 2.00023700 -0.86220700 H -1.18225300 -3.41056100 -0.36616100 H -1.70466400 0.48721300 3.41142500 H 7.05803600 -1.75385900 -0.57029000 H 7.86168500 3.77639100 -0.65231500 H -5.87380200 4.58842300 -0.90173200 H -4.93320500 3.67193900 0.30696300 H -4.68457300 3.36987300 -1.43865800 1 2 1.5 6 1.5 32 1.0 2 3 1.5 36 1.0 3 4 1.5 31 1.5 4 5 1.5 7 1.5 5 6 2.0 10 1.0 6 37 1.0 7 8 1.0 33 2.0 8 9 1.0 12 1.0 38 1.0 9 10 1.0 11 1.0 39 1.0 10 11 13 1.5 17 1.5 12 40 1.0 13 14 1.5 41 1.0 14 15 1.5 18 1.0 15 16 1.5 20 1.0 16 17 1.5 30 1.0 17 42 1.0 18 19 1.0 22 1.0 43 1.0 19 20 1.0 21 1.0 44 1.0 20 21 23 1.5 27 1.5 22 29 1.0 45 1.0 46 1.0 23 24 1.5 47 1.0 24 25 1.5 34 1.0 25 26 1.5 28 1.0 26 27 1.5 48 1.0 27 49 1.0 28 50 1.0 29 51 1.0 30 52 1.0 31 53 1.0 32 54 1.0 33 34 35 1.0 35 55 1.0 56 1.0 57 1.0 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 输出文件错误部分： %nprocshared=4 Will use up to 4 processors via shared memory. %mem=10GB ---------------------------------------------------------------------- #p td=(nstates=50,root=4) b3lyp/6-31g(d) scrf=(cpcm,solvent=methanol) geom=connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2101,72=3,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=3/2; 8/6=1,10=2,107=4,108=50/1; 9/8=4,41=50,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Sun Nov 20 13:47:27 2016, MaxMem= 1342177280 cpu: 0.0 |
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