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标题: opt&freq出现Error termination in NtrErr: NtrErr Called from FileIO.错误 [打印本页]

作者
Author: li447fan 时间: 2020-2-9 18:39
标题: opt&freq出现Error termination in NtrErr: NtrErr Called from FileIO.错误
优化的是一个甘油三油酸酯分子，使用的是Gaussian09D.01版本。输出文件太大，无法上传，所以把out文件最后的一部分粘贴如下。看样子是做振动分析的时候出了问题？
Rotational constants (GHZ):    0.0169898    0.0053328    0.0041607
Standard basis: 6-311G(d,p) (5D, 7F)
There are  1821 symmetry adapted cartesian basis functions of A symmetry.
There are  1758 symmetry adapted basis functions of A symmetry.
  1758 basis functions,  2848 primitive gaussians,  1821 cartesian basis functions
247 alpha electrons    247 beta electrons
   nuclear repulsion energy    7502.3122751928 Hartrees.
NAtoms=  167 NActive=  167 NUniq=  167 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis=  1758 RedAO= T EigKep=  7.69D-04  NBF=  1758
NBsUse=  1758 1.00D-06 EigRej= -1.00D+00 NBFU=  1758
Initial guess from the checkpoint file:  "F:\Gaussian\G09W\save\c57h104o6.chk"
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
SCF Done:  E(RB3LYP) =  -2686.85351833    A.U. after 1 cycles
         NFock=  1  Conv=0.51D-08    -V/T= 2.0046
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
Range of M.O.s used for correlation:    1  1758
NBasis=  1758 NAE= 247 NBE= 247 NFC=    0 NFV=    0
NROrb= 1758 NOA= 247 NOB= 247 NVA=  1511 NVB=  1511
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do    1 centers at a time, making  168 passes.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=11111111111111111
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
CalDSu exits because no D1Ps are significant.
      There are 504 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=    3.
Internal consistency error detected in FileIO for unit 1 I= 9 J= 0 IFail= 1.

dumping /fiocom/, unit = 1 NFiles = 90 SizExt =    32768 WInBlk =    512
               defal = F LstWrd = -1052521472 FType=2 FMxFil=10000

Number             0          0          0          0          0          0
Base       205907251    49729969    29639177    30279129    24990208    71375872
End       205907456    49730048    29639680    31176704    24993280    202799908
End1       205907456    49730048    29639680    31176704    24993280    202799908
Wr Pntr    205907251    49729969    29639177    29905408    24990208    71375872
Rd Pntr    205907251    49729969    29639177    29905408    24990208    71375872
Length          205          79          503       897575       3072    131424036

Number             0          0          0          501          502          503
Base       38906368    29635584 -1052577360       23552       41472       98816
End       48183808    29637419 -1052521472       24552       46162       99903
End1       48183808    29637419 -1052521472       24576       46592       100352
Wr Pntr    38906368    29635584 1361376256       23552       41472       98816
Rd Pntr    38906368    29635584 1361376256       23552       41472       98816
Length       9277440       1835       55888       1000       4690       1087

Number          507          508          511          514          515          516
Base          106496    1501184       998400    12325376    6140416    1501696
End          107923    1501199    1435981    13871537    12325060    6140179
End1          108032    1501696    1436160    13871616    12325376    6140416
Wr Pntr       106496    1501184       998400    12325376    6140416    1501696
Rd Pntr       106496    1501184       998400    12325376    6140416    1501696
Length          1427          15       437581    1546161    6184644    4638483

Number          517          518          520          521          522          523
Base       21601792    16963072    1499648    1447424    29632000    21895680
End       21895378    21601555    1499653    1447459    29635516    21899196
End1       21895680    21601792    1500160    1447936    29635584    21899264
Wr Pntr    21601792    16963072    1499648    1447424    29632000    21895680
Rd Pntr    21601792    16963072    1499648    1447424    29632000    21895680
Length       293586    4638483          5          35       3516       3516

Number          524          526          528          530          532          534
Base       31176704    21899264    34267648    28085760    35813888    37360128
End       34267268    24989828    35813809    29631921    37360049    38906289
End1       34267648    24990208    35813888    29632000    37360128    38906368
Wr Pntr    31176704    21899264    34267648    28085760    35813888    37360128
Rd Pntr    31176704    21899264    34267648    28085760    35813888    37360128
Length       3090564    3090564    1546161    1546161    1546161    1546161

Number          536          538          545          547          548          551
Base       24993280    26539520    29640192    29641728    49730048       109568
End       26539441    28085681    29640206    29645244    52820612       109593
End1       26539520    28085760    29640704    29645312    52820992       110080
Wr Pntr    24993280    26539520    29640192    29641728    49730048       109568
Rd Pntr    24993280    26539520    29640192    29641728    49730048       109568
Length       1546161    1546161          14       3516    3090564          25

Number          552          559          561          562          565          569
Base          22016    1463296    1445376    1438208    1467904    29639680
End          22032    1463297    1445377    1444580    1468270    29639681
End1          22528    1463808    1445888    1444864    1468416    29640192
Wr Pntr       22016    1463296    1445376    1438208    1467904    29639680
Rd Pntr       22016    1463296    1445376    1438208    1467904    29639680
Length          16          1          1       6372          366          1

Number          571          575          577          579          580          581
Base       48183808       112640    1467392    1444864    1459200    1461248
End       49729969       998311    1467418    1444948    1460990    1463074
End1       49729969       998400    1467904    1445376    1461248    1463296
Wr Pntr    48183808       112640    1467392    1444864    1459200    1461248
Rd Pntr    48183808       112640    1467392    1444864    1459200    1461248
Length       1546161       885671          26          84       1790       1826

Number          582          583          584          588          590          598
Base       1464320    1463808    1468416    52820992    205907456       46592
End          1466957    1463892    1469418    57459475    985172600       46593
End1       1467392    1464320    1469440    57459712    985172992       47104
Wr Pntr    1464320    1463808    1468416    52820992    205907456       46592
Rd Pntr    1464320    1463808    1468416    52820992    205907456       46592
Length          2637          84       1002    4638483    779265144          1

Number          600          603          605          606          607          619
Base       29903360    1500160    1500672    29637419    29640704    1469440
End       29904973    1500161    1500673    29639177    29641583    1493541
End1       29905408    1500672    1501184    29639177    29641728    1494016
Wr Pntr    29903360    1500160    1500672    29637419    29640704    1469440
Rd Pntr    29903360    1500160    1500672    29637419    29640704    1469440
Length          1613          1          1       1758          879       24101

Number          634          665          670          674          685          694
Base       202799908       100352    1447936       108032    13871616    29645312
End       205907251       106425    1458801       109219    16962180    29648828
End1       205907251       106496    1459200       109568    16962560    29648896
Wr Pntr    202799908       100352    1447936       108032    13871616    29645312
Rd Pntr    202799908       100352    1447936       108032    13871616    29645312
Length       3107343       6073       10865       1187    3090564       3516

Number          695          698          701          742          761          989
Base       1494016    1446400    1436160    16962560    1445888       24576
End          1499221    1447402    1438173    16962576    1445889       37076
End1       1499648    1447424    1438208    16963072    1446400       37376
Wr Pntr    1494016    1446400    1436160    16962560    1445888       24576
Rd Pntr    1494016    1446400    1436160    16962560    1445888       24576
Length          5205       1002       2013          16          1       12500

Number          991          992          993          994          995          996
Base          37888       37376       23040       20480       22528       21504
End          41169       37381       23140       20510       22538       21604
End1          41472       37888       23552       20992       23040       22016
Wr Pntr       37888       37376       23040       20480       22528       21504
Rd Pntr       37888       37376       23040       20480       22528       21504
Length          3281          5          100          30          10          100

Number          997          998          999       2999       3001       3003
Base          110080       20992       47104    29648896    985172992 1173274624
End          112470       21192       98356    29902912 1173274360 1361375992
End1          112640       21504       98816    29903360 1173274624 1361376256
Wr Pntr       110080       20992       47104    29648896    985172992 1173274624
Rd Pntr       110080       20992       47104    29648896    985172992 1173274624
Length          2390          200       51252       254016    188101368    188101368

Number          3005       3007       3026       9997       9998       9999
Base       62098432    66737152    60552192 1361376256    29905408    57459712
End       66736915    71375635    62098353 -1052577360    30279129    60552034
End1       66737152    71375872    62098432 -1052577360    30279129    60552192
Wr Pntr    62098432    66737152    60552192 1361376256    29905408    57459712
Rd Pntr    62098432    66737152    60552192 1361376256    29905408    57459712
Length       4638483    4638483    1546161 1881013680       373721    3092322

dumping /fiocom/, unit = 2 NFiles = 40 SizExt =       0 WInBlk =    512
               defal = F LstWrd = 27386880 FType=2 FMxFil=10000

Number             0          0          0          0          0          501
Base       13983259    13983089    19646414       24211    27384886    6223876
End       15529419    13983091    22731381    3131554    27386880    6224876
End1       15529419    13983091    22731381    3131554    27386880    6224876
Wr Pntr    13983259    13983089    19646414       24211    27384886    6223876
Rd Pntr    13983259    13983089    19646414       24211    27384886    6223876
Length       1546160          2    3084967    3107343       1994       1000

Number          502          503          508          511          520          521
Base       6224876    15530969       20480    6240431    6711681    7777825
End          6229566    15532056       20495    6678012    6711686    7777860
End1       6229566    15532056       20495    6678012    6711686    7777860
Wr Pntr    6224876    15530969       20480    6240431    6711681    7777825
Rd Pntr    6224876    15530969       20480    6240431    6711681    7777825
Length          4690       1087          15       437581          5          35

Number          522          524          526          536          538          551
Base          20695    7777860    10868424    3131554    4677715    6711702
End          24211    10868424    13958988    4677715    6223876    6711727
End1          24211    10868424    13958988    4677715    6223876    6711727
Wr Pntr       20695    7777860    10868424    3131554    4677715    6711702
Rd Pntr       20695    7777860    10868424    3131554    4677715    6711702
Length          3516    3090564    3090564    1546161    1546161          25

Number          552          561          562          575          577          584
Base       6711686    6705282    6705283    6711727    6711655    6684085
End          6711702    6705283    6711655    7777825    6711681    6685087
End1       6711702    6705283    6711655    7777825    6711681    6685087
Wr Pntr    6711686    6705282    6705283    6711727    6711655    6684085
Rd Pntr    6711686    6705282    6705283    6711727    6711655    6684085
Length          16          1       6372    1066098          26       1002

Number          603          605          619          634          665          670
Base       25838724    13983091    13958988    16539071    6678012    6229566
End       27384886    13983259    13983089    19646414    6684085    6240431
End1       27384886    13983259    13983089    19646414    6684085    6240431
Wr Pntr    25838724    13983091    13958988    16539071    6678012    6229566
Rd Pntr    25838724    13983091    13958988    16539071    6678012    6229566
Length       1546162          168       24101    3107343       6073       10865

Number          672          674          695          698          701          780
Base       15529419    15529782    6685087    15532056    15533058    22731381
End       15529782    15530969    6690292    15533058    16539071    25838724
End1       15529782    15530969    6690292    15533058    16539071    25838724
Wr Pntr    15529419    15529782    6685087    15532056    15533058    22731381
Rd Pntr    15529419    15529782    6685087    15532056    15533058    22731381
Length          363       1187       5205       1002    1006013    3107343

Number          989          993          997          998
Base       6690292    6702792    6702892       20495
End          6702792    6702892    6705282       20695
End1       6702792    6702892    6705282       20695
Wr Pntr    6690292    6702792    6702892       20495
Rd Pntr    6690292    6702792    6702892       20495
Length       12500          100       2390          200

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    67072 FType=2 FMxFil=10000

Number             0
Base          20480
End          67072
End1          67072
Wr Pntr       20480
Rd Pntr       20480
Length       46592
Error termination in NtrErr:
NtrErr called from FIOCnC.

作者
Author: paramecium86 时间: 2020-2-10 01:55
出错具体原因在中间： Internal consistency error detected in FileIO for unit 1 I= 9 J= 0 IFail= 1. 看这个input文件的写法来看是不是用win版的32bit的高斯来计算的？如果是的话很有可能是scratch空间不够导致的（32bit 高斯对scratch有16GB的限制）而频率计算相对临时文件会比较大。

作者
Author: sobereva 时间: 2020-2-10 06:32
论坛首页公告栏说了，巨大文本文件压缩后上传，压缩后很少会超过论坛限制
用windows版算这么大体系基本没有任何希望，尤其是用的基组还不小。

这种体系烃链之间弱相互作用极其显著，对构象有至关重要的影响，居然用B3LYP还不加色散校正，结果根本完全没意义。
仔细看
谈谈“计算时是否需要加DFT-D3色散校正？”
http://sobereva.com/413（http://bbs.keinsci.com/thread-9772-1-1.html）
DFT-D色散校正的使用
http://sobereva.com/210
乱谈DFT-D
http://sobereva.com/83

作者
Author: liyuanhe211 时间: 2020-2-10 10:21
超过150个原子3-zeta拿Windows算可得等好长时间了。
以及甘油三酯的构象真的应该长这样么？

作者
Author: li447fan 时间: 2020-2-10 14:21

liyuanhe211 发表于 2020-2-10 10:21
超过150个原子3-zeta拿Windows算可得等好长时间了。
以及甘油三酯的构象真的应该长这样么？

我算了10几天了，可能都快20天了？我也是按别的论文里面的大概先画的。。毕竟数据库里的只有二维图

作者
Author: li447fan 时间: 2020-2-10 14:23

sobereva 发表于 2020-2-10 06:32
论坛首页公告栏说了，巨大文本文件压缩后上传，压缩后很少会超过论坛限制
用windows版算这么大体系基本没 ...

感谢sob老师的回答

作者
Author: li447fan 时间: 2020-2-10 14:25

paramecium86 发表于 2020-2-10 01:55
出错具体原因在中间： Internal consistency error detected in FileIO for unit 1 I= 9 J= 0 IFail= 1 ...

的确是win32算的，感谢老哥的回答

作者
Author: liyuanhe211 时间: 2020-2-11 03:45

li447fan 发表于 2020-2-10 14:21
我算了10几天了，可能都快20天了？我也是按别的论文里面的大概先画的。。毕竟数据库里的只有二维图

你还是先去（尽可能的）查查这个分子该长什么样子吧

作者
Author: li447fan 时间: 2020-2-11 11:49

liyuanhe211 发表于 2020-2-11 03:45
你还是先去（尽可能的）查查这个分子该长什么样子吧

好滴，感谢~

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