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秋风沐雨

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注册: 2019-11-16
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专业: 环境工程

[求助] 【求助】Fukui计算N-1出错，报错提示是l502.exe 程序错误，不知何解，求帮助已有1人参与

下面是Gaussian 16W计算N-1的错误提示：
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -2238.91833533    A.U. after  129 cycles
         NFock=128  Conv=0.63D-05    -V/T= 2.0027
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7622 S= 0.5061
<L.S>= 0.000000000000E+00
KE= 2.232928767735D+03 PE=-9.680804649940D+03 EE= 2.999733507121D+03
Annihilation of the first spin contaminant:
S**2 before annihilation    0.7622, after    0.7501
Convergence failure -- run terminated.
Error termination via Lnk1e in D:\Gaussian\G16W\l502.exe at Sun Dec 03 00:08:53 2023.
Job cpu time:    0 days  1 hours  2 minutes 50.0 seconds.
Elapsed time:    0 days  1 hours  2 minutes 48.1 seconds.
File lengths (MBytes):  RWF=    54 Int=    0 D2E=    0 Chk=    2 Scr=    1

--------------------------------------------------------------下面是N-1计算文件
%nprocs= 4
#P B3LYP/6-31G out=wfn nosymm

Generated by Multiwfn

1 2
C    0.81196299 -0.48636098 1.28412087
C    0.46096379 -1.58778452 0.52276090
C    1.35012311 -2.09486858 -0.41421263
C    2.57561502 -1.48989488 -0.60743036
C    2.88496223 -0.37824313 0.13871623
C    2.03945868 0.12106262 1.09687931
S    4.47964142 0.41626011 -0.11419113
C    4.10350483 1.67920918 -1.39083594
C    -0.89184329 -2.23964009 0.70313379
C    -1.90815278 -1.71633615 -0.31422048
N    -2.19525791 -0.32486286 -0.01634403
C    -2.30632491 0.58938463 -0.98831083
C    -2.72063547 1.97964153 -0.53493571
O    -1.48390684 -1.92053811 1.97905053
C    -3.19988254 -2.51942359 -0.23135184
F    -4.11042214 -1.97082193 -1.14632547
O    -2.07768640 0.39759134 -2.16411383
Cl -4.29330630 1.93930915 0.43380639
Cl -1.38120723 2.73570685 0.50465426
O    4.86942183 1.17190382 1.23135869
O    5.46049137 -0.66142410 -0.75508119
H    0.13025892 -0.11138114 2.01609448
H    1.09417804 -2.96694582 -0.98440470
H    3.29648442 -1.87894696 -1.29725847
H    2.35093543 0.95383468 1.69408491
H    5.02220237 2.20560854 -1.59598043
H    3.74912197 1.16448364 -2.26834164
H    3.35919059 2.34477962 -0.98631399
H    -0.79290169 -3.31388299 0.58596224
H    -1.51172395 -1.75963166 -1.31572830
H    -2.40399449 -0.11133017 0.93646800
H    -2.86558261 2.61435372 -1.38234283
H    -0.98398786 -2.30158687 2.71348417
H    -3.02796310 -3.55449734 -0.48874793
H    -3.60821545 -2.44959360 0.76199562

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N，与N+1都可以正常计算，只有N-1计算出错，求助各位大神

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