求问这是在搞毛……

显示全部楼层 · 2021-1-29 04:31:43

#opt=(ts,noeigentest)freqb3lyp/6-311++g(d,p)guess=read...
Stepnumber1outofamaximumof109...
VariableOldX-DE/DXDeltaXDeltaXDeltaXNewX(Linear)(Quad)(Total)R12.06541-0.000020.000000.000000.000002.06541R23.47499-0.000010.000000.000000.000003.47499R33.583480.000060.000000.000000.000003.58349R44.888200.000030.000000.000000.000004.88820R54.130230.000020.000000.000000.000004.13023R64.863450.000010.000000.000000.000004.86345R76.30854-0.000040.000000.000000.000006.30854R85.210520.000040.000000.000000.000005.21052R93.444900.000020.000000.000000.000003.44490R103.43409-0.000020.000000.000000.000003.43409R113.451650.000000.000000.000000.000003.45165R122.061630.000010.000000.000000.000002.06163R132.06578-0.000010.000000.000000.000002.06578R142.061980.000010.000000.000000.000002.06198R156.027850.000010.000000.000000.000006.02785R165.344130.000010.000000.000000.000005.34413R172.05763-0.000040.000000.000000.000002.05763R182.059670.000000.000000.000000.000002.05967R192.064820.000000.000000.000000.000002.06482R206.149930.000030.000000.000000.000006.14993R215.361260.000000.000000.000000.000005.36126R225.45798-0.000040.000000.000000.000005.45798R235.975970.000010.000000.000000.000005.97597R242.059180.000000.000000.000000.000002.05918R252.062780.000000.000000.000000.000002.06278R262.061480.000000.000000.000000.000002.06148R272.08511-0.000020.000000.000000.000002.08511R284.224530.000020.000000.000000.000004.22453R294.091470.000010.000000.000000.000004.09147R304.007620.000000.000000.000000.000004.00762R314.09446-0.000020.000000.000000.000004.09446A11.934950.000030.000000.000000.000001.93495A21.750650.000000.000000.000000.000001.75065A32.08121-0.000010.000000.000000.000002.08121A41.90979-0.000050.000000.000000.000001.90978A51.872760.000030.000000.000000.000001.87276A61.884250.000070.000000.000000.000001.88425A71.86401-0.000030.000000.000000.000001.86401A81.83663-0.000010.000000.000000.000001.83663A91.908560.000110.000000.000000.000001.90857A101.917220.000020.000000.000000.000001.91722A111.91136-0.000060.000000.000000.000001.91136A121.90671-0.000020.000000.000000.000001.90671A131.90468-0.000050.000000.000000.000001.90468A141.915210.000000.000000.000000.000001.91521A151.922490.000030.000000.000000.000001.92249A161.90964-0.000030.000000.000000.000001.90964A171.885450.000060.000000.000000.000001.88545A181.90804-0.000010.000000.000000.000001.90804A191.91599-0.000030.000000.000000.000001.91599A201.92217-0.000020.000000.000000.000001.92217A211.93673-0.000010.000000.000000.000001.93673A221.897140.000000.000000.000000.000001.89714A231.912840.000000.000000.000000.000001.91284A241.899710.000000.000000.000000.000001.89971A251.911670.000000.000000.000000.000001.91167A261.905400.000000.000000.000000.000001.90540A272.56730-0.000020.000000.000000.000002.56730A282.43026-0.000020.000000.000000.000002.43026A291.819760.000030.000000.000000.000001.81976A301.910780.000020.000000.000000.000001.91078A311.82624-0.000060.000000.000000.000001.82624A322.001410.000020.000000.000000.000002.00141A331.89843-0.000040.000000.000000.000001.89843A341.991270.000020.000000.000000.000001.99127D1-0.16146-0.000020.000000.000000.00000-0.16147D22.018430.000030.000000.000000.000002.01843D3-2.280700.000000.000000.000000.00000-2.28070D41.47512-0.000030.000000.000000.000001.47512D5-2.628170.000020.000000.000000.00000-2.62817D6-0.644120.000000.000000.000000.00000-0.64412D72.659570.000000.000000.000000.000002.65957D81.10509-0.000040.000000.000000.000001.10509D9-3.085750.000010.000000.000000.00000-3.08575D10-0.98120-0.000010.000000.000000.00000-0.98120D11-1.08703-0.000030.000000.000000.00000-1.08703D121.005320.000020.000000.000000.000001.00532D133.109860.000000.000000.000000.000003.10986D14-3.05449-0.000030.000000.000000.00000-3.05449D15-0.962140.000020.000000.000000.00000-0.96214D161.142400.000000.000000.000000.000001.14240D17-1.361420.000010.000000.000000.00000-1.36142D180.736480.000000.000000.000000.000000.73648D192.829130.000000.000000.000000.000002.82913D200.928650.000010.000000.000000.000000.92865D213.026550.000010.000000.000000.000003.02655D22-1.163980.000000.000000.000000.00000-1.16398D232.914410.000000.000000.000000.000002.91441D24-1.27088-0.000010.000000.000000.00000-1.27088D250.82177-0.000010.000000.000000.000000.82177D261.287470.000010.000000.100000.100001.38747D27-2.907210.000010.000000.100000.10000-2.80721D28-0.826040.000010.000000.100000.10000-0.72604D29-0.963010.000020.000000.100000.10000-0.86301D301.125490.000020.000000.100000.100001.22549D31-3.076520.000020.000000.100000.10000-2.97652D32-2.96287-0.000040.000000.100000.10000-2.86287D33-0.87437-0.000040.000000.100000.10000-0.77437D341.20681-0.000040.000000.100000.100001.30681ItemValueThresholdConverged?MaximumForce0.0001060.000450YESRMSForce0.0000270.000300YESMaximumDisplacement0.1861190.001800NORMSDisplacement0.0330830.001200NOPredictedchangeinEnergy=3.681463D-04
deltaX是肿么了……

千问 · 2021-1-29 04:31:43

这是谁的毛啊。。。bery (绝对老D开始了艰难的线性slipping...) 在 ta 的帖子中提到：#opt=(ts,noeigentest)freqb3lyp/6-311++g(d,p)guess=read...Stepnumber1outofamaximumof109...VariableOldX-DE/DXDeltaXDeltaXDeltaXNewX(Linear)(Quad)(Total)R12.06541-0.000020.000000.000000.000002.06541R23.47499-0.000010.000000.000000.000003.47499R33.583480.000060.000000.000000.000003.58349R44.888200.000030.000000.000000.000004.88820...........................

千问 · 2021-1-29 04:31:43

gaussian啊。。。mRNA (瓶管药剂气指唇舌卫流掩变) 在 ta 的帖子中提到：这是谁的毛啊。。。