Thank you David,
I don't know fix the issue and upload the inpcrd,prmtop and rst7 in the net Driver, can you download these files and checke it kindly?
thank you in advance.
download link: https://pan.baidu.com/s/1DnoEvrShscu1x0eC3Gr97g
pass: uec7
The following information is from the gau_job.log file
******************************************
Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
2-Aug-2020
******************************************
%chk=gau_job.chk
%NProcShared=56
Will use up to 56 processors via shared memory.
%mem=250GB
--------------------------------------------------------------------
#P B3LYP/6-31G* SCF=(Conver=8) NoSymm Force Charge Prop=(Field,Read)
--------------------------------------------------------------------
1/10=7,18=10,28=-2,30=1,38=1,125=101/1,3;
2/12=2,15=1,17=6,18=5,29=2,40=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,6=8,38=5/2;
6/7=2,8=2,9=2,10=2,14=2,15=1,28=1/1,2;
7/7=1,16=-2,29=1,30=1/1,2,3,16;
1/10=7,18=10,28=-2,30=1/3;
99/12=1/99;
Leave Link 1 at Sun Aug 2 22:28:27 2020, MaxMem= 33554432000 cpu: 6.0 elap: 0.1
(Enter /home/xzhfood/gaussian/g16/l101.exe)
---------------------------------------------
Gaussian run using SANDER external interface.
---------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C 38.44999 37.32192 40.24044
O 38.63599 36.56192 41.44744
C 37.75599 36.60892 42.51444
C 38.19899 36.13892 43.76544
C 37.33399 36.15292 44.86944
C 36.02499 36.64692 44.73544
C 35.57299 37.14192 43.49244
C 36.44499 37.11092 42.38644
C 34.21299 37.71692 43.30944
C 33.66999 38.09092 42.12444
C 32.41799 38.56992 42.07344
O 31.92999 39.26792 41.18744
O 31.62399 38.23192 43.13844
C 30.50999 37.33392 42.96744
O 39.46999 35.66392 43.91144
H 39.23863 37.07596 39.51919
H 37.47934 37.08674 39.78561
H 38.49634 38.39778 40.4504
H 37.67865 35.78338 45.83069
H 35.38097 36.64275 45.60833
H 36.09535 37.48929 41.43286
H 33.6356 37.80541 44.23023
H 34.23144 38.00207 41.19931
H 30.00596 37.1784 43.92919
H 29.78576 37.75076 42.25548
H 30.8567 36.36202 42.59366
H 39.90399 35.74192 43.04144
N 32.98299 37.55492 37.24944
H 33.34199 36.72192 37.71644
C 33.72499 38.78092 37.40744
H 33.054 39.54304 37.80372
C 34.92599 38.63992 38.35944
H 35.42967 37.69374 38.16156
H 35.61879 39.46316 38.18503
O 34.48699 38.66892 39.71044
H 33.80799 39.32392 39.82044
C 34.25399 39.29492 36.09644
O 34.68999 40.44192 36.01444
N 32.99699 42.54692 34.73844
H 33.37999 41.71492 35.18644
C 33.43799 43.84992 35.17744
H 32.56206 44.47113 35.36439
C 34.28099 43.78792 36.46444
H 35.3156 43.55209 36.21529
H 34.24123 44.74923 36.97669
C 33.71599 42.69892 37.37944
H 32.6491 42.90692 37.46049
H 33.86308 41.7602 36.84533
C 34.31999 42.58892 38.77644
H 34.85697 41.64371 38.85594
H 35.01513 43.41488 38.92702
C 33.22499 42.64392 39.84244
H 32.33224 43.1708 39.50556
H 33.93647 42.57285 39.01973
N 32.85599 41.28992 40.29044
H 32.84899 41.23192 41.30844
H 33.45999 40.57992 39.87744
H 31.96699 40.98992 39.89044
C 34.13099 44.66792 34.11544
O 33.87999 45.86792 34.01644
N 37.93699 44.19792 47.10944
H 38.48899 43.53492 47.65344
C 37.12899 43.68692 46.03444
H 37.1932 44.34986 45.1716
C 37.62499 42.28992 45.61944
H 38.71397 42.26536 45.57907
H 37.27534 41.6108 46.39702
C 37.06899 41.86492 44.30144
C 36.37099 40.68392 44.19144
H 36.24938 40.05583 45.07394
C 35.83099 40.29292 42.99044
H 35.29341 39.348 42.91151
C 35.97199 41.09592 41.88744
O 35.41899 40.69992 40.65244
H 35.50399 39.79992 40.35944
C 36.65099 42.28692 41.98844
H 36.76352 42.92617 41.11276
C 37.18699 42.67092 43.19144
H 37.71242 43.62225 43.27516
C 35.71399 43.59692 46.51144
O 35.45999 43.18492 47.64244
N 36.89499 34.91992 36.32544
H 37.33399 34.13692 35.84144
C 35.58899 34.75892 36.90044
H 35.33993 35.6146 37.52803
H 34.83776 34.65202 36.11793
C 35.59399 33.51992 37.74444
O 36.32799 32.56892 37.48744
N 34.69099 33.48692 38.74044
H 34.02299 34.25592 38.79344
C 34.59099 32.45892 39.73244
H 35.55531 32.35822 40.23049
C 33.51999 32.76192 40.79244
H 32.63955 32.95743 40.18031
H 33.32469 31.91365 41.44848
C 33.83999 34.00592 41.64344
H 32.9999 34.1965 42.31129
C 35.11699 33.79792 42.47344
H 35.95767 33.60774 41.80621
H 35.31718 34.69231 43.06344
H 34.98294 32.94601 43.14005
C 33.89099 35.27592 40.78144
H 32.9257 35.42662 40.29811
H 34.11888 36.13502 41.4124
H 34.66465 35.16879 40.02112
C 34.25999 31.14092 39.09744
O 34.49999 30.09992 39.70844
O 34.46873 5.06302 48.86115
H 33.96609 5.80356 49.20053
H 35.28439 5.45142 48.54483
H 32.06665 37.45239 36.66814
H 34.24571 38.62371 35.23766
H 32.2648 42.43217 33.93917
H 34.84094 44.19334 33.43805
H 37.99284 45.25342 47.37574
H 34.93052 43.92279 45.82728
H 37.42078 35.87166 36.40193
H 33.75173 31.14543 38.1332
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 118 NQM= 118 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
.................................................................
Leave Link 101 at Sun Aug 2 22:28:29 2020, MaxMem= 33554432000 cpu: 69.2 elap: 1.3
(Enter /home/xzhfood/gaussian/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Sun Aug 2 22:28:29 2020, MaxMem= 33554432000 cpu: 1.1 elap: 0.0
(Enter /home/xzhfood/gaussian/g16/l202.exe)
Small interatomic distances encountered:
54 49 4.54D-01
Atoms too close.
Error termination via Lnk1e in /home/xzhfood/gaussian/g16/l202.exe at Sun Aug 2 22:28:29 2020.
Job cpu time: 0 days 0 hours 1 minutes 16.7 seconds.
Elapsed time: 0 days 0 hours 0 minutes 1.5 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
Zhihong XIn
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Received on Sun Aug 02 2020 - 21:30:02 PDT
