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求助：在溶剂中频率分析出错原因
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输入文件为： %chk=IM2-R-O.chk %mem=1000mb #b3lyp/6-311G* opt scrf=dipole freq im2-R 1 1 6 2.722429 0.104564 -0.000030 6 2.076867 -1.136837 0.000100 7 0.750483 -1.248448 -0.000010 6 0.055317 -0.119212 -0.000013 6 0.569018 1.173475 0.000048 6 1.957172 1.270023 -0.000028 7 -1.344674 -0.402639 -0.000170 7 -2.250854 0.459734 0.000080 8 -3.437744 -0.122103 0.000027 1 3.804739 0.151007 -0.000285 1 2.636745 -2.065400 0.000273 1 -0.068690 2.048434 0.000224 1 2.432585 2.243643 -0.000056 1 -1.576288 -1.407148 -0.000068 1 -4.096644 0.593675 -0.000069 4.00 78.39 输出文件为： There are 180 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 180 basis functions, 318 primitive gaussians, 189 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 416.4191453796 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the checkpoint file: IM2-R-O.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) WANTED A FLOATING POINT NUMBER AS INPUT. FOUND AN END-OF-LINE FOR INPUT. ? Error termination via Lnk1e in E:\g03w\Gaussian 03W\l502.exe at Mon Jan 14 21:53:06 2008. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 6 Scr= 1 优化已经完成，做频率分析时出错 |
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2楼2008-02-27 17:14:37
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