计算化合物的VCD总报错、求指导求解答

喜欢S

对于计算化学是完全小白，最近想算一个化合物（具有一个手性中心）的简单分子的VCD，先是用Gaussian计算最低能量构象，然后再算Frequency，勾选了VCD 。方法是DFT-B3LYP


然后算了一个小时左右他就这样如下（算最低能量的时候也出现这个）：
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do    51 centers at a time, making    1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file   721 does not exist.
End of G2Drv Frequency-dependent properties file   722 does not exist.


以为是我电脑的问题，然后换了一个别人的电脑也是这样。求解答求指导

喜欢S

Range of M.O.s used for correlation:     1   530
NBasis=   530 NAE=    99 NBE=    99 NFC=     0 NFV=     0
NROrb=    530 NOA=    99 NOB=    99 NVA=   431 NVB=   431
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    6100 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           7 NGrid=          50.
Symmetry not used in FoFCou.
          There are     6 degrees of freedom in the 1st order CPHF.  IDoFFX=0.
      6 vectors produced by pass  0 Test12= 1.42D-12 1.67D-08 XBig12= 1.80D+02 3.27D+00.
AX will form     6 AO Fock derivatives at one time.
      6 vectors produced by pass  1 Test12= 1.42D-12 1.67D-08 XBig12= 1.80D+01 6.61D-01.
      6 vectors produced by pass  2 Test12= 1.42D-12 1.67D-08 XBig12= 1.94D+00 2.67D-01.
      6 vectors produced by pass  3 Test12= 1.42D-12 1.67D-08 XBig12= 2.46D-01 1.14D-01.
      6 vectors produced by pass  4 Test12= 1.42D-12 1.67D-08 XBig12= 4.60D-02 5.55D-02.
      6 vectors produced by pass  5 Test12= 1.42D-12 1.67D-08 XBig12= 4.80D-03 1.31D-02.
      6 vectors produced by pass  6 Test12= 1.42D-12 1.67D-08 XBig12= 6.62D-04 6.12D-03.
      6 vectors produced by pass  7 Test12= 1.42D-12 1.67D-08 XBig12= 9.35D-05 1.35D-03.
      6 vectors produced by pass  8 Test12= 1.42D-12 1.67D-08 XBig12= 1.32D-05 3.96D-04.
      6 vectors produced by pass  9 Test12= 1.42D-12 1.67D-08 XBig12= 1.12D-06 1.25D-04.
      3 vectors produced by pass 10 Test12= 1.42D-12 1.67D-08 XBig12= 1.55D-07 6.97D-05.
      3 vectors produced by pass 11 Test12= 1.42D-12 1.67D-08 XBig12= 2.22D-08 2.07D-05.
      3 vectors produced by pass 12 Test12= 1.42D-12 1.67D-08 XBig12= 3.35D-09 9.03D-06.
      3 vectors produced by pass 13 Test12= 1.42D-12 1.67D-08 XBig12= 3.40D-10 1.89D-06.
      3 vectors produced by pass 14 Test12= 1.42D-12 1.67D-08 XBig12= 5.44D-11 1.05D-06.
      3 vectors produced by pass 15 Test12= 1.42D-12 1.67D-08 XBig12= 4.97D-12 2.16D-07.
      3 vectors produced by pass 16 Test12= 1.42D-12 1.67D-08 XBig12= 5.11D-13 1.03D-07.
      1 vectors produced by pass 17 Test12= 1.42D-12 1.67D-08 XBig12= 4.34D-14 1.72D-08.
Inverted reduced A of dimension    82 with in-core refinement.
Calculating GIAO nuclear magnetic shielding tensors.

wzkchem5

这个单纯是因为算得慢，打出最后这行以后程序短时间内暂时没有输出新的信息而已

喜欢S

所以我是不用管它，让他继续算吗？

sobereva

喜欢S 发表于 2024-8-31 20:16
Range of M.O.s used for correlation:     1   530
NBasis=   530 NAE=    99 NBE=    99 NFC=     0 NF ...

有别人回复之前若需要对帖子进行修改、补充，应直接编辑原帖，不要通过回帖进行补充，这点在置顶的新社员必读贴里明确说了。

仔细看下文。没具体输入文件，以及计算资源信息，别人没法给你准确意见。说不定都在胡算瞎算
在网上求助计算化学问题的时候必须把问题描述得详细、具体、准确、清楚
http://sobereva.com/620（http://bbs.keinsci.com/thread-25787-1-1.html）


另参考北京科音初级量子化学培训班（http://www.keinsci.com/workshop/KEQC_content.html）这页ppt：