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Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006914759 -0.013428691 0.000725098 2 6 0.004559056 -0.017506699 -0.004745454 3 6 -0.196365216 -0.095777917 0.031516524 4 6 -0.062070221 0.049608922 0.050283349 5 6 -0.011390256 0.010384196 -0.001765142 6 6 -0.008740130 0.001136161 -0.000723881 7 1 0.008820041 0.016567788 -0.000282264 8 1 -0.009295380 0.014628723 0.006158248 9 1 0.012548037 -0.062547880 -0.076142879 10 1 0.014764510 -0.015209711 -0.005387293 11 1 0.018199110 0.002372017 -0.005433568 12 8 -0.171517639 0.004337187 0.026221939 13 7 0.307096173 -0.149856383 -0.121071333 14 1 0.161374955 -0.079093471 0.039513226 15 1 0.086433376 0.198644675 -0.071230868 16 1 -0.147501657 0.135741084 0.132364298 ------------------------------------------------------------------- Cartesian Forces: Max 0.307096173 RMS 0.088386252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. NTrRot= -1 NTRed= 110 NAtoms= 16 NSkip= 68 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in /home/programs/g09/l103.exe at Tue Feb 25 04:04:13 2014. ÔÚʹÓÃqst3ÕÒ¹ý¶É̬ʱ³öÏֵĴíÎó£¬L103£ºBerny ÓÅ»¯µ½×îСֵºÍTS,QSTN¹ý¶É̬ËÑË÷ |
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