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标题: 关于配合物三重态结构无法收敛的问题 [打印本页]

作者
Author: liujinwang 时间: 2024-12-14 09:46
标题: 关于配合物三重态结构无法收敛的问题
第一次做三重态的结构优化，看了挺久的资料，在这之前也尝试过赝势基组，还是收敛不了，后面又尝试了下面这个方法机型计算，发现还是收敛不了。
#p opt freq M062X/6-31g(d') scrf=(smd,solvent=dichloromethane)
计算结果一直重复，然后报错。希望大佬指点迷津
Cycle 9  Pass 1  IDiag  1:
RMSU=  9.19D-07 CP:  1.00D+00  1.18D+00  1.03D+00  1.11D+00  2.63D+00
                  CP:  3.00D+00  3.00D+00  3.00D+00
E= -4448.46190646000    Delta-E=    -0.000000390206 Rises=F Damp=F
DIIS: error= 1.32D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -4448.46190646000    IErMin= 9 ErrMin= 1.32D-05
ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 6.61D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.562D-04-0.103D-01 0.542D-01 0.149D+00 0.550D-02-0.104D+01
Coeff-Com: -0.213D+01 0.157D+01 0.240D+01
Coeff:    -0.562D-04-0.103D-01 0.542D-01 0.149D+00 0.550D-02-0.104D+01
Coeff:    -0.213D+01 0.157D+01 0.240D+01
Gap=    0.149 Goal= None Shift= 0.000
Gap=    0.229 Goal= None Shift= 0.000
RMSDP=4.13D-06 MaxDP=1.19D-03 DE=-3.90D-07 OVMax= 1.48D-03

Cycle  10  Pass 1  IDiag  1:
RMSU=  2.52D-06 CP:  1.00D+00  1.18D+00  1.07D+00  1.32D+00  3.00D+00
                  CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00

作者
Author: liujinwang 时间: 2024-12-14 09:47
Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       29          0       0.274653 -0.811399 0.543534
   2       15          0       1.538172 1.301117 0.066449
   3       15          0    -2.113493 -0.057491 -0.082968
   4       8          0    -0.414683 0.944904 -2.188543
   5       7          0       1.086020 -2.627743 0.158223
   6       7          0       0.544756 -1.405464 2.389657
   7       7          0       0.281898 -0.623876 3.479363
   8       6          0       1.859140 1.589939 -1.713720
   9       6          0       0.688032 2.773603 0.724812
   10       6          0    -1.316559 1.934236 -1.849041
   11       7          0       1.832620 -4.541532 1.060260
   12       6          0    -3.365150 -0.064139 1.238992
   13       6          0       1.315905 -3.351497 1.303343
   14       7          0       1.926045 -4.547560 -0.291324
   15       6          0       0.840668 1.323342 -2.642481
   16       6          0    -2.251503 1.589024 -0.863388
   17       6          0       3.185152 1.302190 0.844808
   18       6          0    -2.756639 -1.251469 -1.310680
   19       6          0       3.127862 1.917389 -2.206729
   20       6          0       1.493815 -3.409421 -0.838221
   21       6          0       0.683116 4.011483 0.075837
   22       6          0    -1.326980 3.182412 -2.461737
   23       6          0       2.343965 1.686089 -4.480265
   24       6          0       1.019854 -2.707120 2.566027
   25       6          0    -2.276723 4.120855 -2.062372
   26       6          0       1.072216 1.359024 -4.011659
   27       6          0       1.545646 -3.024338 -2.291267
   28       6          0       3.832916 0.070014 1.000018
   29       6          0       3.806945 2.474788 1.289076
   30       6          0       0.007527 2.618896 1.942203
   31       6          0    -3.024508 -0.924450 -2.641780
   32       6          0       3.367328 1.971957 -3.578867
   33       6          0    -0.000852 5.087671 0.640009
   34       6          0       0.450723 -1.146521 4.670487
   35       6          0    -3.200287 3.812826 -1.066371
   36       6          0    -3.187117 2.551861 -0.473219
   37       6          0    -2.914924 -2.575536 -0.876687
   38       6          0       1.195287 -3.255161 3.816033
   39       6          0    -0.677842 4.931741 1.849295
   40       6          0    -2.937159 0.072328 2.564159
   41       6          0    -0.670037 3.699298 2.502214
   42       6          0    -4.731960 -0.192734 0.955672
   43       6          0    -3.440859 -1.915966 -3.531694
   44       6          0       0.893119 -2.466297 4.931581
   45       6          0    -5.230945 -0.030856 3.313336
   46       6          0    -5.660529 -0.173398 1.991902
   47       6          0       0.263586 -2.262423 -2.637125
   48       6          0       5.097214 0.012558 1.582233
   49       6          0       5.069993 2.412358 1.873488
   50       6          0    -3.600301 -3.229994 -3.097007
   51       6          0       5.714576 1.183692 2.019369
   52       6          0    -3.873002 0.090285 3.598688
   53       6          0    -3.342521 -3.558446 -1.764500
   54       6          0       1.689184 -4.265976 -3.175459
   55       6          0       2.753974 -2.091385 -2.480225
   56       1          0       2.299708 -5.361777 -0.765411
   57       1          0       3.940406 2.115331 -1.511629
   58       1          0       1.201241 4.132318 -0.874352
   59       1          0    -0.596057 3.421463 -3.228967
   60       1          0       2.531804 1.715360 -5.550128
   61       1          0    -2.284680 5.101134 -2.531921
   62       1          0       0.254201 1.130582 -4.690576
   63       1          0       3.346389 -0.845643 0.663049
   64       1          0       3.304972 3.434124 1.179463
   65       1          0       0.025004 1.661234 2.464944
   66       1          0    -2.918753 0.099898 -2.991001
   67       1          0       4.359144 2.227096 -3.941382
   68       1          0    -0.008907 6.047393 0.129377
   69       1          0       0.223249 -0.469544 5.493056
   70       1          0    -3.931869 4.550329 -0.748949
   71       1          0    -3.905981 2.317410 0.307832
   72       1          0    -2.711704 -2.835302 0.162684
   73       1          0       1.566264 -4.273413 3.907650
   74       1          0    -1.214246 5.772166 2.282711
   75       1          0    -1.874300 0.147576 2.795674
   76       1          0    -1.195686 3.575893 3.445903
   77       1          0    -5.065663 -0.306433 -0.074502
   78       1          0    -3.647718 -1.655182 -4.566616
   79       1          0       1.004461 -2.826180 5.947243
   80       1          0    -5.958832 -0.020753 4.120839
   81       1          0    -6.719994 -0.271461 1.769744
   82       1          0    -0.621926 -2.903338 -2.546584
   83       1          0       0.322845 -1.890067 -3.667077
   84       1          0       0.131375 -1.395785 -1.973828
   85       1          0       5.594599 -0.946263 1.701893
   86       1          0       5.550237 3.324462 2.218244
   87       1          0    -3.929130 -3.997565 -3.792944
   88       1          0       6.698202 1.138671 2.479963
   89       1          0    -3.535965 0.190168 4.627364
   90       1          0    -3.472407 -4.580420 -1.417464
   91       1          0       2.626107 -4.800915 -2.975206
   92       1          0       1.702654 -3.959374 -4.226972
   93       1          0       0.849943 -4.957095 -3.032633
   94       1          0       2.654325 -1.193602 -1.856906
   95       1          0       2.809502 -1.773739 -3.528553
   96       1          0       3.692062 -2.594967 -2.218183
---------------------------------------------------------------------
Rotational constants (GHZ):          0.0567230          0.0530231          0.0490630
Leave Link  202 at Sat Dec 14 00:27:14 2024, MaxMem= 536870912 cpu:             4.0 elap:             0.1
(Enter /work/share/fhs200946/softwares/gaussian/16-hy/scripts/../app/g16/l301.exe)
Standard basis: 6-31(d') (6D, 7F)
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
There are 939 symmetry adapted cartesian basis functions of A symmetry.
There are 936 symmetry adapted basis functions of A symmetry.
936 basis functions,  1828 primitive gaussians, 939 cartesian basis functions
210 alpha electrons    208 beta electrons
   nuclear repulsion energy    9642.5193370582 Hartrees.
IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000
ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
IRadAn=    5 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=  4
NAtoms= 96 NActive= 96 NUniq= 96 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model             : PCM.
Atomic radii       : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation  : None.
Solution method    : On-the-fly selection.
Cavity type       : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm    : GePol (No added spheres)
                     Default sphere list used, NSphG= 96.
                     Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                     Smoothing algorithm: York/Karplus (Gamma=1.0000).
                     Polarization charges: spherical gaussians, with
                                          point-specific exponents (IZeta= 3).
                     Self-potential: point-specific (ISelfS= 7).
                     Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives    : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                     Cavity 1st derivative terms included.
Solvent             : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346
------------------------------------------------------------------------------
GePol: Number of generator spheres                =    96
GePol: Total number of spheres                   =    96
GePol: Number of exposed spheres                   =    96 (100.00%)
GePol: Number of points                            = 7105
GePol: Average weight of points                   =    0.11
GePol: Minimum weight of points                   = 0.51D-10
GePol: Maximum weight of points                   = 0.20615
GePol: Number of points with low weight          =    478
GePol: Fraction of low-weight points (<1% of avg) =    6.73%
GePol: Cavity surface area                         = 746.638 Ang**2
GePol: Cavity volume                               = 775.637 Ang**3
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
PCM non-electrostatic energy =       -0.0237878771 Hartrees.
Nuclear repulsion after PCM non-electrostatic terms =    9642.4955491811 Hartrees.
Leave Link  301 at Sat Dec 14 00:27:14 2024, MaxMem= 536870912 cpu:             10.3 elap:             0.2
(Enter /work/share/fhs200946/softwares/gaussian/16-hy/scripts/../app/g16/l302.exe)
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
PrsmSu:  requested number of processors reduced to:  55 ShMem 1 Linda.
NBasis= 936 RedAO= T EigKep=  3.19D-04  NBF= 936
NBsUse= 936 1.00D-06 EigRej= -1.00D+00 NBFU= 936
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=          5 IRanWt=       -1 IRanGd=          0 AccXCQ= 0.00D+00.
Generated NRdTot=    0 NPtTot=          0 NUsed=          0 NTot=       32
NSgBfM= 907 905 906 907 907 MxSgAt= 96 MxSgA2= 96.
Leave Link  302 at Sat Dec 14 00:27:17 2024, MaxMem= 536870912 cpu:          139.4 elap:             2.2
(Enter /work/share/fhs200946/softwares/gaussian/16-hy/scripts/../app/g16/l303.exe)
DipDrv:  MaxL=1.
Leave Link  303 at Sat Dec 14 00:27:17 2024, MaxMem= 536870912 cpu:             10.1 elap:             0.2
(Enter /work/share/fhs200946/softwares/gaussian/16-hy/scripts/../app/g16/l401.exe)
Initial guess from the checkpoint file:  "T-1-Y.chk"
B after Tr= -0.000000 -0.000000 -0.000000
      Rot= 0.999983 0.005740 0.000596 -0.000564 Ang= 0.66 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0202 S= 1.0067
Generating alternative initial guess.
ExpMin= 4.73D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=2 IRadAn=       4 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn=    4 diagonalized for initial guess.
HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=       4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent= 200000004 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -4446.90167331304
Leave Link  401 at Sat Dec 14 00:27:23 2024, MaxMem= 536870912 cpu:          378.9 elap:             6.0
(Enter /work/share/fhs200946/softwares/gaussian/16-hy/scripts/../app/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
UHF open shell SCF:
Using DIIS extrapolation, IDIIS=  1040.
NGot= 536870912 LenX= 535037348 LenY= 534154688
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for  20 cycles.

Cycle 1  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=F KAlg= 0 I1Cent=          0 FoldK=F
IRaf= 990000000 NMat=    1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      wScrn=  0.000000 ICntrl=       0 IOpCl=  1 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
Inv3:  Mode=1 IEnd= 151443075.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4980.
Iteration 1 A*A^-1 deviation from orthogonality  is 2.32D-15 for 4514 343.
Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 4980.
Iteration 1 A^-1*A deviation from orthogonality  is 1.18D-12 for 3431 3402.
E= -4448.46122484925
DIIS: error= 4.21D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -4448.46122484925    IErMin= 1 ErrMin= 4.21D-04
ErrMax= 4.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 1.36D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03
Coeff-Com:  0.100D+01
Coeff-En: 0.100D+01
Coeff:    0.100D+01
Gap=    1.235 Goal= None Shift= 0.000
Gap=    1.347 Goal= None Shift= 0.000
RMSDP=3.80D-05 MaxDP=2.47D-03             OVMax= 3.29D-03

Cycle 2  Pass 1  IDiag  1:
RMSU=  3.79D-05 CP:  1.00D+00
E= -4448.46186625347    Delta-E=    -0.000641404213 Rises=F Damp=F
DIIS: error= 1.17D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -4448.46186625347    IErMin= 2 ErrMin= 1.17D-04
ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 1.36D-03
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
Coeff-Com: -0.160D+00 0.116D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:    -0.160D+00 0.116D+01
Gap=    0.149 Goal= None Shift= 0.000
Gap=    0.229 Goal= None Shift= 0.000
RMSDP=9.07D-06 MaxDP=5.29D-04 DE=-6.41D-04 OVMax= 1.11D-03

Cycle 3  Pass 1  IDiag  1:
RMSU=  7.01D-06 CP:  1.00D+00  1.15D+00
E= -4448.46190092779    Delta-E=    -0.000034674325 Rises=F Damp=F
DIIS: error= 7.02D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -4448.46190092779    IErMin= 3 ErrMin= 7.02D-05
ErrMax= 7.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 5.43D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.809D-01 0.466D+00 0.615D+00
Coeff:    -0.809D-01 0.466D+00 0.615D+00
Gap=    0.149 Goal= None Shift= 0.000
Gap=    0.229 Goal= None Shift= 0.000
RMSDP=3.22D-06 MaxDP=2.81D-04 DE=-3.47D-05 OVMax= 3.38D-04

Cycle 4  Pass 1  IDiag  1:
RMSU=  2.93D-06 CP:  1.00D+00  1.17D+00  8.45D-01
E= -4448.46190467533    Delta-E=    -0.000003747535 Rises=F Damp=F
DIIS: error= 4.09D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -4448.46190467533    IErMin= 4 ErrMin= 4.09D-05
ErrMax= 4.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 1.59D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.120D-02-0.484D-01 0.282D+00 0.768D+00
Coeff:    -0.120D-02-0.484D-01 0.282D+00 0.768D+00
Gap=    0.149 Goal= None Shift= 0.000
Gap=    0.229 Goal= None Shift= 0.000
RMSDP=1.33D-06 MaxDP=1.44D-04 DE=-3.75D-06 OVMax= 1.77D-04

Cycle 5  Pass 1  IDiag  1:
RMSU=  8.16D-07 CP:  1.00D+00  1.18D+00  9.88D-01  9.00D-01
E= -4448.46190560816    Delta-E=    -0.000000932829 Rises=F Damp=F
DIIS: error= 1.95D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -4448.46190560816    IErMin= 5 ErrMin= 1.95D-05
ErrMax= 1.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 3.01D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.552D-02-0.542D-01 0.665D-01 0.290D+00 0.692D+00
Coeff:    0.552D-02-0.542D-01 0.665D-01 0.290D+00 0.692D+00
Gap=    0.149 Goal= None Shift= 0.000
Gap=    0.229 Goal= None Shift= 0.000
RMSDP=5.09D-07 MaxDP=1.03D-04 DE=-9.33D-07 OVMax= 1.32D-04

Cycle 6  Pass 1  IDiag  1:
RMSU=  4.50D-07 CP:  1.00D+00  1.18D+00  1.01D+00  9.66D-01  1.03D+00
E= -4448.46190577036    Delta-E=    -0.000000162208 Rises=F Damp=F
DIIS: error= 1.94D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -4448.46190577036    IErMin= 6 ErrMin= 1.94D-05
ErrMax= 1.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.67D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.221D-02-0.141D-01-0.125D-01 0.453D-02 0.275D+00 0.745D+00
Coeff:    0.221D-02-0.141D-01-0.125D-01 0.453D-02 0.275D+00 0.745D+00
Gap=    0.149 Goal= None Shift= 0.000
Gap=    0.229 Goal= None Shift= 0.000
RMSDP=4.10D-07 MaxDP=1.13D-04 DE=-1.62D-07 OVMax= 1.40D-04

Cycle 7  Pass 1  IDiag  1:
RMSU=  2.27D-07 CP:  1.00D+00  1.18D+00  1.02D+00  9.89D-01  1.33D+00
                  CP:  1.49D+00
E= -4448.46190589821    Delta-E=    -0.000000127849 Rises=F Damp=F
DIIS: error= 1.82D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -4448.46190589821    IErMin= 7 ErrMin= 1.82D-05
ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 1.07D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.999D-03 0.117D-01-0.204D-01-0.782D-01-0.140D+00 0.136D+00
Coeff-Com:  0.109D+01
Coeff:    -0.999D-03 0.117D-01-0.204D-01-0.782D-01-0.140D+00 0.136D+00
Coeff:    0.109D+01
Gap=    0.149 Goal= None Shift= 0.000
Gap=    0.229 Goal= None Shift= 0.000
RMSDP=5.85D-07 MaxDP=1.67D-04 DE=-1.28D-07 OVMax= 2.09D-04

Cycle 8  Pass 1  IDiag  1:
RMSU=  1.39D-07 CP:  1.00D+00  1.18D+00  1.02D+00  1.02D+00  1.70D+00
                  CP:  2.43D+00  1.89D+00
E= -4448.46190606980    Delta-E=    -0.000000171583 Rises=F Damp=F
DIIS: error= 1.69D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -4448.46190606980    IErMin= 8 ErrMin= 1.69D-05
ErrMax= 1.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 7.71D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.304D-02 0.215D-01 0.840D-02-0.341D-01-0.380D+00-0.881D+00
Coeff-Com:  0.296D+00 0.197D+01
Coeff:    -0.304D-02 0.215D-01 0.840D-02-0.341D-01-0.380D+00-0.881D+00
Coeff:    0.296D+00 0.197D+01
Gap=    0.149 Goal= None Shift= 0.000
Gap=    0.229 Goal= None Shift= 0.000
RMSDP=1.52D-06 MaxDP=4.39D-04 DE=-1.72D-07 OVMax= 5.48D-04

Cycle 9  Pass 1  IDiag  1:
RMSU=  9.19D-07 CP:  1.00D+00  1.18D+00  1.03D+00  1.11D+00  2.63D+00
                  CP:  3.00D+00  3.00D+00  3.00D+00
E= -4448.46190646000    Delta-E=    -0.000000390206 Rises=F Damp=F
DIIS: error= 1.32D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -4448.46190646000    IErMin= 9 ErrMin= 1.32D-05
ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 6.61D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.562D-04-0.103D-01 0.542D-01 0.149D+00 0.550D-02-0.104D+01
Coeff-Com: -0.213D+01 0.157D+01 0.240D+01
Coeff:    -0.562D-04-0.103D-01 0.542D-01 0.149D+00 0.550D-02-0.104D+01
Coeff:    -0.213D+01 0.157D+01 0.240D+01
Gap=    0.149 Goal= None Shift= 0.000
Gap=    0.229 Goal= None Shift= 0.000
RMSDP=4.13D-06 MaxDP=1.19D-03 DE=-3.90D-07 OVMax= 1.48D-03

Cycle  10  Pass 1  IDiag  1:
RMSU=  2.52D-06 CP:  1.00D+00  1.18D+00  1.07D+00  1.32D+00  3.00D+00
                  CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00

作者
Author: liujinwang 时间: 2024-12-14 09:48
附件太大我粘贴了部分out文件内容

作者
Author: ultramanm87 时间: 2024-12-14 13:22
一些小看法：
1. 附件太大可以压缩后上传
2. 感觉泛函和基组没必要用这个参考http://sobereva.com/272 和http://sobereva.com/336
3. 优化没必要用smd

作者
Author: sobereva 时间: 2024-12-15 01:41

liujinwang 发表于 2024-12-14 09:48
附件太大我粘贴了部分out文件内容

有别人回复之前若需要对帖子进行修改、补充，应直接编辑原帖，不要通过回帖进行补充，这点在置顶的新社员必读贴里明确说了。

如置顶的新社员必读贴和论坛首页的公告栏所示，上传超过500KB的文本型文件上传前必须先压缩再上传，以节约论坛空间、节约下载耗时。压缩后不可能超过500KB

作者
Author: sobereva 时间: 2024-12-15 01:45
M06-2X结合SMD对过渡金属配合物做opt freq是严重踩雷。又容易出虚频又慢结果又怎么样

好好把此文看了
简谈量子化学计算中DFT泛函的选择
http://sobereva.com/272（http://bbs.keinsci.com/thread-536-1-1.html）
谈谈隐式溶剂模型下溶解自由能和体系自由能的计算
http://sobereva.com/327（http://bbs.keinsci.com/thread-3345-1-1.html）
解决SCF不收敛问题的方法
http://sobereva.com/61
量子化学计算中帮助几何优化收敛的常用方法
http://sobereva.com/164
谈谈学量子化学如何正确地入门
http://sobereva.com/355（http://bbs.keinsci.com/thread-4447-1-1.html）

没事甭用6-31G(d')这样非主流基组

应当用PBE0-D3(BJ)，过渡金属SDD、配体6-31G*，结合IEFPCM优化此体系（鉴于当前的溶剂介电常数很低，opt freq过程不带溶剂模型也没明显问题）

输出文件末尾信息都没给，问收敛问题毫无意义

作者
Author: liujinwang 时间: 2025-1-8 08:52

sobereva 发表于 2024-12-15 01:45
M06-2X结合SMD对过渡金属配合物做opt freq是严重踩雷。又容易出虚频又慢结果又怎么样

好好把此文看了

谢谢社长，后面采用此方法后，真的收敛了。后面会注意文件问题的。

欢迎光临计算化学公社 (http://bbs.keinsci.com/)