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Consistency failure #1 in Separa. 的L301错误是怎么回事？
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Sample Text 输入文件如下 %nprocshared=8 %mem=10GB # opt freq ub3lyp/6-31+g(d,p) scrf=(iefpcm,solvent=water) geom=connectivity Title Card Required 0 2 C 0.62800300 0.81482700 0.44362000 C 0.75345200 1.50784900 -0.76591200 C -0.33128100 1.21586200 1.38007800 C -0.06808200 2.59694500 -1.03412100 H 1.48529000 1.18599500 -1.50087500 S 1.68088300 -0.59292300 0.86016400 C -1.15451000 2.30828100 1.11845000 H -0.44146900 0.67604500 2.31755100 C -1.03563600 3.01799100 -0.09430700 H 0.02765500 3.12884200 -1.97709600 O 3.04281800 0.05551300 1.32686400 O 2.07202000 -1.19363500 -0.53633500 H -1.89868100 2.61319600 1.84903500 N -1.89291200 4.06751500 -0.38811700 H -1.58513100 4.72179400 -1.09517000 H -2.34482600 4.51940300 0.39569000 N -1.72484600 -2.72125700 -0.44007600 C -2.87549400 -2.04670300 -0.33996300 H -1.35134200 -2.61083300 -1.38775100 C -3.45538300 -1.30696700 -1.42499200 N -3.49627000 -2.09924000 0.89159800 C -4.65437400 -0.63568000 -1.23662500 H -2.94438200 -1.28331000 -2.38241600 C -4.63749800 -1.44782200 1.04007500 C -5.26696800 -0.70012100 0.01822600 H -5.10529300 -0.07200700 -2.04711400 H -5.10332700 -1.50672900 2.02188000 H -6.20427100 -0.19253800 0.21818400 Cu 4.05005100 -0.43588500 -0.42391200 1 2 1.5 3 1.5 6 1.0 2 4 1.5 5 1.0 3 7 1.5 8 1.0 4 9 1.5 10 1.0 5 6 11 1.0 12 1.5 7 9 1.5 13 1.0 8 9 14 1.0 10 11 12 13 14 15 1.0 16 1.0 15 16 17 18 1.5 19 1.0 18 20 1.5 21 1.5 19 20 22 1.5 23 1.0 21 24 2.0 22 25 1.5 26 1.0 23 24 25 1.5 27 1.0 25 28 1.0 26 27 28 29 输出文件尾： ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Consistency failure #1 in Separa. Error termination via Lnk1e in /home/ntrip/soft//g09/l301.exe at Fri Sep 13 11:06:25 2013. Job cpu time: 0 days 9 hours 10 minutes 55.0 seconds. File lengths (MBytes): RWF= 332 Int= 0 D2E= 0 Chk= 18 Scr= 1 谁能解答下，万分感谢！！ |
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