计算罗丹明B在水溶液的优化和频率出现Severe Error Message # 2070怎么办

Grumpy-bunny · 发表于 Post on 2021-8-18 09:12:19

这是输入文件，计算罗丹明B在水溶液的优化和频率。
%chk=D:\Gaussian\RESULT\RhB initial structure.chk
----------------------------------------------------------------------
#p b3lyp/6-31+g(d,p) opt freq scrf=(solvent=water,cpcm) geom=connectiv
ity
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=2101,71=1,72=1,74=-5/1,2,3;
4//1;
5/5=2,38=5,53=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=1/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Fri Aug 13 15:21:41 2021, MaxMem=          0 cpu:       1.0
(Enter D:\Gaussian\G09W\l101.exe)
---------------------------
RhB initial structure water
---------------------------
Symbolic Z-matrix:
Charge =  1 Multiplicity = 1
C                   -4.65695 0.10383  -0.28469
C                   -3.29954 0.15379  -0.26971
C                   -2.63769 1.33073  -0.63929
C                   -3.38571 2.45527  -0.96994
C                   -4.78275 2.38703  -1.00234
C                   -5.40704 1.23    -0.66647
C                   -2.64549 3.7506 -1.28158
C                   -1.35477 3.84765  -0.91335
C                   -0.6323 2.69172  -0.57065
C                   0.68537 2.82942  -0.11382
H                   1.23795 1.96422 0.18551
C                   1.26499 4.05571  -0.05524
C                   0.55197 5.20088  -0.44274
C                   -0.73278 5.09968  -0.86156
H                   -2.73585  -0.70799 0.02069
H                   -5.35644 3.24403  -1.28708
H                   -6.47534 1.17496  -0.69057
H                   1.02509 6.16023  -0.40469
H                   -1.27258 5.97761  -1.14965
O                   -1.19946 1.36692  -0.68755
N                   -5.34443  -1.13826 0.09914
N                   2.4857 4.1716 0.35774
C                   3.23594 2.98129 0.78028
C                   4.73536 3.19292 0.50009
H                   2.88818 2.12856 0.23545
H                   3.08766 2.82024 1.82761
H                   5.28155 2.3261 0.80832
H                   4.88327 3.35383  -0.54745
H                   5.08292 4.04589 1.04452
C                   3.12317 5.49516 0.40342
C                   4.63847 5.34338 0.17197
H                   2.95067 5.94121 1.36055
H                   2.70698 6.11798  -0.36061
H                   5.10269 6.30681 0.20435
H                   5.05537 4.72075 0.93573
H                   4.8101 4.89683  -0.78533
C                   -5.60516  -1.12411 1.54586
C                   -6.31868  -2.42676 1.95278
H                   -6.2258 -0.28657 1.7881
H                   -4.67819  -1.04596 2.07434
H                   -6.50829  -2.41577 3.00583
H                   -7.24545  -2.50581 1.42438
H                   -5.69763  -3.26378 1.71104
C                   -6.6182 -1.24157  -0.63007
C                   -7.3387 -2.54103  -0.22463
H                   -6.4264 -1.25395  -1.68289
H                   -7.23597  -0.40183  -0.39019
H                   -8.26481  -2.61653  -0.75568
H                   -6.72102  -3.38104  -0.46404
H                   -7.53144  -2.52823 0.82771
C                   -3.38429 4.95893  -1.88463
C                   -3.6593 4.98608  -3.25646
C                   -3.87216 5.96123  -1.03848
C                   -4.5049 5.97719  -3.77265
C                   -4.71856 6.95109  -1.55485
H                   -3.60164 5.97113  -0.00328
C                   -5.04104 6.95424  -2.92
H                   -4.74116 5.98959  -4.81659
H                   -5.1176 7.70494  -0.90886
H                   -5.69471 7.7045 -3.3121
C                   -3.11718 3.87775  -4.17804
O                   -2.43038 2.89224  -3.91229
O                   -3.48003 4.06144  -5.47265
H                   -3.12591 3.35019  -6.03111

这是输出文件，新手小白，不太会分析这个错误。搜贴也不太明白，希望各位老师看到可以帮忙解答一下，万分感谢！
Error on total polarization charges =  0.02263
SCF Done:  E(RB3LYP) =  -1420.80928381    A.U. after 2 cycles
         NFock=  2  Conv=0.72D-08    -V/T= 2.0096
KE= 1.407264862835D+03 PE=-9.893073801996D+03 EE= 3.754499556099D+03
Leave Link  502 at Tue Aug 17 16:07:42 2021, MaxMem= 33554432 cpu:    902.0
(Enter D:\Gaussian\G09W\l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
Range of M.O.s used for correlation:    1 772
NBasis= 782 NAE= 118 NBE= 118 NFC=    0 NFV=    0
NROrb= 772 NOA= 118 NOB= 118 NVA= 654 NVB= 654

**** Warning!!: The largest alpha MO coefficient is  0.14154550D+03

Leave Link  801 at Tue Aug 17 16:07:43 2021, MaxMem= 33554432 cpu:       1.0
(Enter D:\Gaussian\G09W\l1101.exe)
Using compressed storage, NAtomX= 64.
Will process    30 centers per pass.
Leave Link 1101 at Tue Aug 17 16:07:50 2021, MaxMem= 33554432 cpu:       7.0
(Enter D:\Gaussian\G09W\l1102.exe)
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Tue Aug 17 16:07:50 2021, MaxMem= 33554432 cpu:       0.0
(Enter D:\Gaussian\G09W\l1110.exe)
Forming Gx(P) for the SCF density, NAtomX= 64.
Integral derivatives from FoFJK, PRISM(SPDF).
Do as many integral derivatives as possible in FoFJK.
G2DrvN: MDV=    33553994.
G2DrvN: will do 13 centers at a time, making 5 passes.
G2DrvN:  IPasSy=1 do centers 0 through 12.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
FoFJK:  IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=       0 NMat= 1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      wScrn=  0.000000 ICntrl= 3107 IOpCl=  0 I1Cent=          0 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
G2DrvN:  IPasSy=1 do centers 13 through 25.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
G2DrvN:  IPasSy=1 do centers 26 through 38.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
G2DrvN:  IPasSy=1 do centers 39 through 51.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
G2DrvN:  IPasSy=1 do centers 52 through 64.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf= 1.7778)
G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
GePol: Maximum number of non-zero 1st derivatives =    216
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.
Leave Link 1110 at Tue Aug 17 20:28:43 2021, MaxMem= 33554432 cpu:    15653.0
(Enter D:\Gaussian\G09W\l1002.exe)
Minotr:  Closed shell wavefunction.
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=11111111111111
NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf= 1.7778)
      Direct CPHF calculation.
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
      Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
      Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
      NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
      MDV=    33553594 using IRadAn=    2.
Generate precomputed XC quadrature information.
      Solving linear equations simultaneously, MaxMat=    72.
AlAXAO:  NMat= 195 NPMax= 1 NPMax1= 0 MaxMat= 72 Max3X=T.
33540844 words are not enough for AlAXAO.
Error termination via Lnk1e in D:\Gaussian\G09W\l1002.exe at Tue Aug 17 20:31:15 2021.
Job cpu time:    0 days  4 hours 38 minutes 45.0 seconds.
File lengths (MBytes):  RWF= 1087 Int=    0 D2E=    0 Chk=    46 Scr=    1

附件太大了，传不上来，实在是不好意思。

paramecium86 · 发表于 Post on 2021-8-18 09:21:44

“33540844 words are not enough for AlAXAO”

内存不够了。
用%mem设置一下内存。

Grumpy-bunny · 发表于 Post on 2021-8-18 09:36:47

paramecium86 发表于 2021-8-18 09:21
“33540844 words are not enough for AlAXAO”

内存不够了。

谢谢！谢谢1

Grumpy-bunny · 发表于 Post on 2021-8-18 09:59:04

paramecium86 发表于 2021-8-18 09:21
“33540844 words are not enough for AlAXAO”

内存不够了。

不好意思啊，可以麻烦您帮忙看看我重新设置了内存，为什么续算算不了了啊？谢谢！谢谢！
******************************************
Gaussian 09:  IA32W-G09RevD.01 24-Apr-2013
            18-Aug-2021
******************************************
%mem=4GB
%chk=D:\Gaussian\RESULT\RhB initial structure.chk
----------------------------------------------------------------------
#p b3lyp/6-31+g(d,p) opt freq scrf=(solvent=water,cpcm) geom=check gue
ss=read
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,29=2,38=1/1,3;
2/9=110,12=2,40=1/2;
3/5=1,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2101,71=1,72=1,74=-5,116=-2/1,2,3;
4/5=1/1;
5/5=2,38=6,53=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=111,11=2,14=-2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=1/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Wed Aug 18 09:56:44 2021, MaxMem= 268435455 cpu:       0.0

snljty · 发表于 Post on 2021-8-18 10:24:02

本帖最后由 snljty 于 2021-8-18 10:27 编辑

提问不要提2070，Windows版只要是报错全都有2070，没有任何有效信息。看《Gaussian 常见报错及解决方法；新手求助报错时的注意事项》http://bbs.keinsci.com/thread-4829-1-1.html

你这是32位版本的Gaussian，不要用32位版本的Gaussian，内存最大用1.4GB左右，无解。换64位版本，另外尽量不要用Windows版，效率非常低下，比虚拟机跑Linux版都低不少。
你没指定用多少核计算，默认在单核计算，速度低到通常无法忍受。

这个弥散加的没有多大意义，徒增计算量，真要是计算资源富裕，还不如换6-311G*。这里给氢的极化也无太大必要。看
《谈谈量子化学中基组的选择》http://bbs.keinsci.com/thread-3545-1-1.html

在Gaussian中不要用CPCM，有IEFPCM可用，CPCM在Gaussian中毫无实用价值。看
《谈谈隐式溶剂模型下溶解自由能和体系自由能的计算》 http://bbs.keinsci.com/thread-3345-1-1.html

考虑到氮上的烷基链之间可能的作用，最好加上D3优化和计算频率。看
《谈谈“计算时是否需要加DFT-D3色散校正？”》
http://bbs.keinsci.com/thread-9772-1-1.html
这点文件不至于“太大了传不上来”，《计算化学公社新社员必读》http://bbs.keinsci.com/thread-25-1-1.html写的很清楚，打个压缩包就行。

Grumpy-bunny · 发表于 Post on 2021-8-18 10:41:32

snljty 发表于 2021-8-18 10:24
提问不要提2070，Windows版只要是报错全都有2070，没有任何有效信息。看《Gaussian 常见报错及解决方法；新 ...

好的，谢谢！

朱陈 · 发表于 Post on 2022-1-24 13:17:35

Grumpy-bunny 发表于 2021-8-18 10:41
好的，谢谢！

您好，请问为什么RHB的多重度要设置1，带有一个正电荷之后不应该是2吗？

pwzhou · 发表于 Post on 2022-1-24 13:26:33

朱陈发表于 2022-1-24 13:17
您好，请问为什么RHB的多重度要设置1，带有一个正电荷之后不应该是2吗？

请先搞清楚多重度的概念，多重度和体系单电子数目有关，但是和体系是否带电毫无关系。

北大-陶豫 · 发表于 Post on 2022-1-24 13:27:21

朱陈发表于 2022-1-24 13:17
您好，请问为什么RHB的多重度要设置1，带有一个正电荷之后不应该是2吗？

因为它确实是闭壳层啊

朱陈 · 发表于 Post on 2022-1-24 13:50:15

pwzhou 发表于 2022-1-24 13:26
请先搞清楚多重度的概念，多重度和体系单电子数目有关，但是和体系是否带电毫无关系。

多谢，是我搞混了。

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[Gaussian/gview] 计算罗丹明B在水溶液的优化和频率出现Severe Error Message # 2070怎么办