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这是我的输入文件 最后不收敛 求各位大神老师帮忙分析一下 附件为输出收敛失败的log文件
%nprocshared=8
%mem=50GB
%chk=\mnt\hgfs\Linux\GGGG-Cu2.chk
#p opt freq cam-b3lyp/genecp scrf=(solvent=water,smd) guess=read scf=conver=6 scf=(novaracc,noincfock) scf=vshift=500 int=acc2e=12
gggg-cu
0 2
C -2.53503300 2.14018119 0.64611099
C -2.37485366 3.07407386 -0.56757604
C -3.53529252 4.06329966 -0.59079317
C -4.81981274 3.24842963 -0.71063540
C -4.93186532 2.30683502 0.50354681
H -1.44637574 3.59927537 -0.49389950
H -2.47897487 2.72053452 1.54306388
H -3.54680833 4.64052452 0.31024075
H -5.66632477 3.90219852 -0.73803932
H -4.99761867 2.89196708 1.39795044
C -3.61292863 -1.43902176 -1.08642254
C -2.40558536 -2.34037613 -1.53244753
C -0.99116562 -0.79128488 -0.76186889
C -1.99550449 0.27734504 -0.39836425
C -3.19578875 -0.51210380 0.09283559
H -2.10337914 -2.95831362 -0.71275957
H -3.91398135 -0.83389370 -1.91611849
H -0.14378732 -1.02045969 -0.14901184
H -2.92328921 -1.09797162 0.94477487
O -3.79137234 1.44129155 0.58058922
O -1.29069722 -1.50656420 -1.93859467
O -1.50556251 1.16782725 0.59948488
C -6.19118255 1.44305459 0.32638435
O -6.87549132 1.09095019 1.32198275
O -6.56781889 1.04860336 -1.00158419
O -4.77801303 2.47568096 -1.91362737
C -2.41774213 1.11305778 -1.62567070
O -1.64879427 1.23957744 -2.61400581
O -3.70926989 1.75344290 -1.60870944
O -4.70462271 -2.26649353 -0.67503244
O -2.38960731 2.30428108 -1.77228665
H -2.28831791 2.89104745 -2.52633033
O -3.40625960 4.94543666 -1.70852993
H -4.14862217 5.55404317 -1.72129884
O -4.26900368 0.36142529 0.45448916
H -5.02073074 -0.15989918 0.74730661
O -2.81044189 -3.16531994 -2.62812502
H -2.07793237 -3.72671533 -2.89310831
C -7.09254917 -0.87754979 -5.12097217
C -6.07020582 0.10417845 -5.72298692
C -4.69913374 -0.56473298 -5.75988969
C -4.32712326 -0.90545026 -4.31558808
C -5.38867849 -1.86467129 -3.74116211
H -6.37490485 0.37635302 -6.71234855
H -7.17825642 -1.72846399 -5.76417135
H -4.73794246 -1.45567728 -6.35275900
H -3.36516928 -1.37154200 -4.28424504
H -5.37370079 -2.77359316 -4.30509978
C -7.72597335 0.70173648 -1.38344017
C -8.83274549 1.81706511 -1.32537714
C -9.19365375 1.54050001 -3.51267256
C -8.07706166 0.57047775 -3.81292996
C -8.00173760 -0.28364905 -2.55792954
H -9.78696243 1.36286607 -1.15632135
H -6.77708201 1.17000985 -1.53893375
H -10.17047980 1.44694261 -3.93811317
H -8.93062289 -0.79201594 -2.40516082
O -6.68809939 -1.27662047 -3.80471678
O -8.86654893 2.54432092 -2.57817083
O -8.33077087 -0.20986552 -4.97920533
C -5.07639173 -2.14082064 -2.26290869
O -5.33992921 -3.26714858 -1.76384325
O -4.49077505 -1.10869017 -1.44972027
O -4.29707085 0.29743082 -3.54194131
C -6.72743062 1.29015278 -4.01009031
O -6.70287798 2.48032475 -4.41619582
O -5.48964218 0.59212783 -3.74055952
O -7.70890734 -0.02252613 -0.15038777
O -5.99564242 1.27795889 -4.90994942
H -5.35444148 1.88606736 -5.28508513
O -3.73267983 0.32733214 -6.32246766
H -2.87190109 -0.09788152 -6.33301574
O -6.95390649 -1.25161635 -2.65914967
H -6.91144820 -1.76329370 -1.84824194
O -8.53941390 2.72091125 -0.25625485
H -9.21812602 3.39831345 -0.21535811
Cu -5.06640695 0.57146389 -1.95672287
Cu 0
lanl2dz
****
C H 0
6-311g*
****
O 0
6-311g**
****
Cu 0
lanl2dz
收敛失败Log输出文件部分内容如下
Cycle 122 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736002459 Delta-E= 0.000000084074 Rises=F Damp=F
DIIS: error= 1.88D-05 at cycle 122 NSaved= 20.
NSaved=20 IEnMin=19 EnMin= -3076.41736010866 IErMin=19 ErrMin= 1.87D-05
ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.100D+01 0.440D+01-0.294D+01-0.199D+01 0.798D+00 0.126D+01
Coeff-Com: -0.643D+00 0.167D+00-0.205D+00-0.349D+00-0.655D+00 0.476D+00
Coeff-Com: 0.955D+00-0.667D-01 0.164D+00-0.547D+00 0.793D-01-0.517D+01
Coeff-Com: 0.552D+01 0.738D+00
Coeff: -0.100D+01 0.440D+01-0.294D+01-0.199D+01 0.798D+00 0.126D+01
Coeff: -0.643D+00 0.167D+00-0.205D+00-0.349D+00-0.655D+00 0.476D+00
Coeff: 0.955D+00-0.667D-01 0.164D+00-0.547D+00 0.793D-01-0.517D+01
Coeff: 0.552D+01 0.738D+00
Gap= 0.131 Goal= None Shift= 0.500
Gap= 0.100 Goal= None Shift= 0.500
RMSDP=3.60D-06 MaxDP=5.60D-04 DE= 8.41D-08 OVMax= 1.32D-03
Cycle 123 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736042654 Delta-E= -0.000000401957 Rises=F Damp=F
DIIS: error= 1.83D-05 at cycle 123 NSaved= 20.
NSaved=20 IEnMin=20 EnMin= -3076.41736042654 IErMin=20 ErrMin= 1.83D-05
ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.265D+01-0.264D+01-0.166D+01 0.163D+01 0.867D+00-0.115D+01
Coeff-Com: 0.186D+00-0.137D+00 0.661D+00-0.272D+01 0.990D+00 0.158D+01
Coeff-Com: 0.557D+00-0.458D+00-0.445D+00-0.126D+00-0.409D+01 0.489D+01
Coeff-Com: -0.138D+01 0.180D+01
Coeff: 0.265D+01-0.264D+01-0.166D+01 0.163D+01 0.867D+00-0.115D+01
Coeff: 0.186D+00-0.137D+00 0.661D+00-0.272D+01 0.990D+00 0.158D+01
Coeff: 0.557D+00-0.458D+00-0.445D+00-0.126D+00-0.409D+01 0.489D+01
Coeff: -0.138D+01 0.180D+01
Gap= 0.131 Goal= None Shift= 0.500
Gap= 0.100 Goal= None Shift= 0.500
RMSDP=3.14D-06 MaxDP=5.18D-04 DE=-4.02D-07 OVMax= 1.24D-03
Cycle 124 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736089386 Delta-E= -0.000000467322 Rises=F Damp=F
DIIS: error= 1.83D-05 at cycle 124 NSaved= 20.
NSaved=20 IEnMin=20 EnMin= -3076.41736089386 IErMin=20 ErrMin= 1.83D-05
ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.800D+00-0.531D+00 0.558D-01 0.911D-01-0.129D+01 0.145D+00
Coeff-Com: 0.168D+00-0.238D+00 0.255D+00 0.134D+00 0.739D+00 0.249D+00
Coeff-Com: 0.450D+00-0.431D+00-0.400D+00-0.605D+01 0.604D+01 0.678D-01
Coeff-Com: 0.286D+00 0.464D+00
Coeff: 0.800D+00-0.531D+00 0.558D-01 0.911D-01-0.129D+01 0.145D+00
Coeff: 0.168D+00-0.238D+00 0.255D+00 0.134D+00 0.739D+00 0.249D+00
Coeff: 0.450D+00-0.431D+00-0.400D+00-0.605D+01 0.604D+01 0.678D-01
Coeff: 0.286D+00 0.464D+00
Gap= 0.131 Goal= None Shift= 0.500
Gap= 0.100 Goal= None Shift= 0.500
RMSDP=2.51D-06 MaxDP=3.85D-04 DE=-4.67D-07 OVMax= 1.07D-03
Cycle 125 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736201338 Delta-E= -0.000001119513 Rises=F Damp=F
DIIS: error= 1.89D-05 at cycle 125 NSaved= 20.
NSaved=20 IEnMin=20 EnMin= -3076.41736201338 IErMin=19 ErrMin= 1.83D-05
ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.354D+00 0.298D+00-0.135D-01-0.114D+01-0.364D-01-0.196D+00
Coeff-Com: -0.506D+00 0.344D+00 0.645D+00 0.754D+00 0.460D+00 0.177D+00
Coeff-Com: -0.678D+00-0.337D+00-0.655D+01 0.654D+01-0.247D-01 0.601D+00
Coeff-Com: 0.370D+00-0.633D-01
Coeff: 0.354D+00 0.298D+00-0.135D-01-0.114D+01-0.364D-01-0.196D+00
Coeff: -0.506D+00 0.344D+00 0.645D+00 0.754D+00 0.460D+00 0.177D+00
Coeff: -0.678D+00-0.337D+00-0.655D+01 0.654D+01-0.247D-01 0.601D+00
Coeff: 0.370D+00-0.633D-01
Gap= 0.131 Goal= None Shift= 0.500
Gap= 0.100 Goal= None Shift= 0.500
RMSDP=2.27D-06 MaxDP=3.50D-04 DE=-1.12D-06 OVMax= 9.83D-04
Cycle 126 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736299815 Delta-E= -0.000000984768 Rises=F Damp=F
DIIS: error= 1.92D-05 at cycle 126 NSaved= 20.
NSaved=20 IEnMin=20 EnMin= -3076.41736299815 IErMin=18 ErrMin= 1.83D-05
ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.848D+00 0.148D+00-0.130D+01 0.679D-01-0.443D+00-0.643D+00
Coeff-Com: 0.163D+00 0.714D+00 0.801D+00 0.657D+00 0.596D+00-0.658D+00
Coeff-Com: -0.676D+00-0.749D+01 0.730D+01-0.150D+00 0.553D+00 0.217D+00
Coeff-Com: 0.210D+01-0.180D+01
Coeff: 0.848D+00 0.148D+00-0.130D+01 0.679D-01-0.443D+00-0.643D+00
Coeff: 0.163D+00 0.714D+00 0.801D+00 0.657D+00 0.596D+00-0.658D+00
Coeff: -0.676D+00-0.749D+01 0.730D+01-0.150D+00 0.553D+00 0.217D+00
Coeff: 0.210D+01-0.180D+01
Gap= 0.131 Goal= None Shift= 0.500
Gap= 0.100 Goal= None Shift= 0.500
RMSDP=1.27D-06 MaxDP=1.97D-04 DE=-9.85D-07 OVMax= 5.91D-04
Cycle 127 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
E= -3076.41736365790 Delta-E= -0.000000659753 Rises=F Damp=F
DIIS: error= 1.88D-05 at cycle 127 NSaved= 20.
NSaved=20 IEnMin=20 EnMin= -3076.41736365790 IErMin=17 ErrMin= 1.83D-05
ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.555D+00-0.792D+00 0.194D+00-0.406D+00-0.776D+00 0.551D+00
Coeff-Com: 0.473D+00 0.433D+00 0.295D+00 0.498D+00-0.217D+00-0.308D+00
Coeff-Com: -0.663D+01 0.607D+01-0.217D+00 0.406D+00 0.633D-01 0.362D+01
Coeff-Com: -0.389D+01 0.108D+01
Coeff: 0.555D+00-0.792D+00 0.194D+00-0.406D+00-0.776D+00 0.551D+00
Coeff: 0.473D+00 0.433D+00 0.295D+00 0.498D+00-0.217D+00-0.308D+00
Coeff: -0.663D+01 0.607D+01-0.217D+00 0.406D+00 0.633D-01 0.362D+01
Coeff: -0.389D+01 0.108D+01
Gap= 0.131 Goal= None Shift= 0.500
Gap= 0.100 Goal= None Shift= 0.500
RMSDP=1.51D-06 MaxDP=2.00D-04 DE=-6.60D-07 OVMax= 6.61D-04
Cycle 128 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
Error on total polarization charges = 0.07350
E= -3076.41736401507 Delta-E= -0.000000357168 Rises=F Damp=F
DIIS: error= 1.86D-05 at cycle 128 NSaved= 20.
NSaved=20 IEnMin=20 EnMin= -3076.41736401507 IErMin=16 ErrMin= 1.83D-05
ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.23D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.253D+00 0.195D+00-0.220D+00-0.506D+00 0.185D+00 0.401D+00
Coeff-Com: 0.599D+00 0.396D+00-0.234D+00-0.285D+00 0.132D+00-0.524D+01
Coeff-Com: 0.478D+01-0.836D+00 0.609D+00-0.144D+00 0.593D+01-0.662D+01
Coeff-Com: 0.929D+00 0.118D+01
Coeff: -0.253D+00 0.195D+00-0.220D+00-0.506D+00 0.185D+00 0.401D+00
Coeff: 0.599D+00 0.396D+00-0.234D+00-0.285D+00 0.132D+00-0.524D+01
Coeff: 0.478D+01-0.836D+00 0.609D+00-0.144D+00 0.593D+01-0.662D+01
Coeff: 0.929D+00 0.118D+01
Gap= 0.131 Goal= None Shift= 0.500
Gap= 0.100 Goal= None Shift= 0.500
RMSDP=1.54D-06 MaxDP=2.29D-04 DE=-3.57D-07 OVMax= 6.84D-04
>>>>>>>>>> Convergence criterion not met.
SCF Done: E(UCAM-B3LYP) = -3076.41736402 A.U. after 129 cycles
Convg = 0.1536D-05 -V/T = 2.0171
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 2.4544 S= 1.1445
<L.S>= 0.000000000000E+00
KE= 3.024798079658D+03 PE=-2.874525842122D+04 EE= 1.190307487685D+04
SMD-CDS (non-electrostatic) energy (kcal/mol) = 10.15
(included in total energy above)
Annihilation of the first spin contaminant:
S**2 before annihilation 2.4544, after 3.1968
DiagDN has N= 1000 LTot= 3032 but NE2= 3 cannot use DSYEVD.
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/superlabor/g09/l502.exe at Thu Apr 29 20:36:34 2021.
Job cpu time: 1 days 23 hours 43 minutes 53.5 seconds.
File lengths (MBytes): RWF= 943 Int= 0 D2E= 0 Chk= 84 Scr= 1
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发表于 Post on 2021-4-30 13:49:01
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发表于 Post on 2021-4-30 20:50:19