含ZN的酶-配体Cluster model做几何优化和振动分析时报l502错

YuniJ

各位老师打扰了，我想请教一下，我目前有四个体系，分别是野生型、10kd高分子-酶、20kd高分子-酶、40kd高分子-酶，我目前在用cluster模型通过Gaussian16进行过渡态搜索，已经做了前两个体系，都遇了l502的错误，下面是具体的报错，附件上传了其中一个体系的输入文件：
报错：

E= -5670.72184920657     Delta-E=        0.000003223002 Rises=F Damp=F
DIIS: error= 5.04D-05 at cycle 128 NSaved=  20.
NSaved=20 IEnMin= 8 EnMin= -5670.72647535831     IErMin=20 ErrMin= 5.04D-05
ErrMax= 5.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-05 BMatP= 9.59D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.353D-01 0.423D-01-0.495D-01-0.742D-01-0.552D-01 0.210D+00
Coeff-Com: -0.275D-01 0.346D-01-0.412D-01-0.669D-01-0.438D-01 0.464D-01
Coeff-Com:  0.224D-01 0.289D-01 0.111D+01 0.160D+01-0.278D+01 0.186D+00
Coeff-Com:  0.469D+00 0.420D+00
Coeff:     -0.353D-01 0.423D-01-0.495D-01-0.742D-01-0.552D-01 0.210D+00
Coeff:     -0.275D-01 0.346D-01-0.412D-01-0.669D-01-0.438D-01 0.464D-01
Coeff:      0.224D-01 0.289D-01 0.111D+01 0.160D+01-0.278D+01 0.186D+00
Coeff:      0.469D+00 0.420D+00
Gap=     0.017 Goal=   None    Shift=    0.000
Gap=     0.012 Goal=   None    Shift=    0.000
RMSDP=3.08D-06 MaxDP=5.20D-04 DE= 3.22D-06 OVMax= 4.74D-03

>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UPBE1PBE) =  -5670.72184921     A.U. after  129 cycles
            NFock=128  Conv=0.31D-05     -V/T= 1.9650
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8281 S= 0.5383
<L.S>=  0.00000000000   
KE= 5.876297943137D+03 PE=-7.412097570770D+04 EE= 3.214352004233D+04
Annihilation of the first spin contaminant:
S**2 before annihilation     0.8281,   after     0.7527
Convergence failure -- run terminated.
Error termination via Lnk1e in /public3/home/a6s003047/software/g16/l502.exe at Tue Mar 10 15:43:07 2026.
Job cpu time:       7 days  2 hours 53 minutes 34.2 seconds.
Elapsed time:       0 days  5 hours 21 minutes  9.2 seconds.
File lengths (MBytes):  RWF=   4073 Int=      0 D2E=      0 Chk=    356 Scr=      1

wal

检查电荷是否正确 0 2很蹊跷 你这体系感觉不应该是二重态.

sobereva

注意楼上说的，并且当前结构也明显存在不合理的地方，比如O176连的H的方向、Zn174配位区域的构型等