计算化学公社

标题: 求助：石墨烯加一个3价V的水合分子，优化的时候不收敛 [打印本页]

作者
Author: 木鱼 时间: 2025-5-15 14:23
标题: 求助：石墨烯加一个3价V的水合分子，优化的时候不收敛
请问下大家，分子优化加频率分析时，不收敛，而且还没有检查点.chk文件，应该怎么做？

输入输出文件和结构图如下：
1、输入文件：%chk=5.chk
%mem=1GB
%nprocshared=6
# opt freq b3lyp def2svp

Title Card Required

3 1
C                5.59621100 4.16769700 -0.65045700
C                4.52953600 5.04293400 -0.59848500
C                3.19350600 4.58830900 -0.55107200
C                2.06499200 5.50744100 -0.52502700
C                0.74164000 4.98791600 -0.50369800
C                -0.37780800 5.88343400 -0.50697300
C                -1.70648100 5.37306200 -0.50624200
C                -2.82413800 6.28305100 -0.52892500
C                2.45719100 -7.60700700 -0.79350200
C                -4.11973400 5.76948500 -0.54550300
C                1.18195900 -8.09022100 -0.76392700
C                0.05361200 -7.20517400 -0.69389200
C                -1.27124600 -7.68967600 -0.67656400
C                -2.34805900 -6.82394200 -0.62694400
C                6.53806200 1.83892700 -0.73710300
C                5.41268700 2.76910100 -0.65817600
C                4.07943700 2.27062300 -0.59838600
C                2.96826000 3.18073900 -0.54590600
C                1.62635600 2.66998000 -0.50670800
C                0.51652200 3.57180000 -0.49152600
C                -0.81295100 3.06247200 -0.47997900
C                -1.93000300 3.96586100 -0.49379200
C                -3.25238000 3.45867100 -0.50887100
C                -4.36685300 4.37447300 -0.53920700
C                8.94691000 1.36869200 -0.90120100
C                -5.67306700 3.85942100 -0.57094300
C                7.87569600 2.27068100 -0.81430300
C                7.38165700 -0.48915900 -0.83766500
C                -7.23619500 1.96680300 -0.61745100
C                6.28125100 0.43799200 -0.74799200
C                4.94265200 -0.05787200 -0.67939100
C                3.84023500 0.85426300 -0.60381800
C                2.51184000 0.35134200 -0.54944500
C                1.39625200 1.26170400 -0.50250300
C                0.06209800 0.75023200 -0.48658600
C                -1.04560200 1.65545300 -0.47663500
C                -2.38213800 1.14552500 -0.48630700
C                -3.48722100 2.05236800 -0.50668400
C                -4.81364500 1.54817400 -0.53952500
C                8.71161200 0.00536100 -0.91346600
C                -5.92392800 2.47191400 -0.57379300
C                -6.39431300 -0.34371900 -0.59211900
C                7.12206000 -1.87113000 -0.85505100
C                -7.49626000 0.58501500 -0.62790900
C                5.81163400 -2.37883300 -0.78780300
C                -8.82855200 0.09328400 -0.67804800
C                4.70281700 -1.45640400 -0.69846600
C                3.37741600 -1.96142200 -0.64381000
C                2.27408200 -1.05498600 -0.56973500
C                0.93569400 -1.56568800 -0.53688700
C                -0.17299900 -0.66141400 -0.49892400
C                -1.50554300 -1.17240100 -0.49191100
C                -2.62134400 -0.26195500 -0.49709800
C                -3.95113300 -0.76420000 -0.52611100
C                -5.05416200 0.14990700 -0.54957200
C                -5.52569500 -2.67649600 -0.57810300
C                -6.65175500 -1.74431200 -0.60670800
C                -7.99151800 -2.17325400 -0.65686500
C                5.56009600 -3.76567400 -0.81429800
C                -9.06462000 -1.26977500 -0.69219200
C                4.25469200 -4.28272600 -0.75939300
C                3.14178200 -3.36831800 -0.67565900
C                1.81959200 -3.87707600 -0.63538500
C                0.70221100 -2.97455400 -0.56947000
C                -0.62840800 -3.48284700 -0.55207800
C                -1.73716800 -2.58015200 -0.51550100
C                -3.07924400 -3.09028200 -0.53472800
C                -4.19082900 -2.17959400 -0.54255500
C                -4.64264700 -4.95072100 -0.58811000
C                -5.71009100 -4.07461900 -0.59444700
C                2.23454900 6.91454900 -0.53434200
C                1.15723800 7.78083900 -0.53255800
C                -0.16759900 7.29582000 -0.52352100
C                -1.29681000 8.18231000 -0.53814000
C                4.00567600 -5.67679000 -0.79354700
C                -2.57231700 7.69924000 -0.54224100
C                2.71069300 -6.19162600 -0.75224800
C                1.59424000 -5.28374700 -0.67451800
C                0.26521100 -5.79364400 -0.64903700
C                -0.85374000 -4.89848700 -0.59167800
C                -2.17783500 -5.41755700 -0.58867300
C                -3.30574100 -4.49735600 -0.56479100
V                0.34765600 -0.29444200 3.82305700
O                2.06164300 -0.48944900 5.09288100
O                0.96476200 -1.92237100 2.59159300
O                -0.16233700 1.38461300 5.08094200
O                -1.37092700 -0.11001500 2.58036600
O                -0.65153100 -1.81230800 4.97612100
O                1.26870200 1.26230400 2.66279500
H                2.55057000 -1.29160000 5.33185700
H                2.34379300 0.20167600 5.71269600
H                1.19034500 -1.85004800 1.64307700
H                0.88280100 -2.86870500 2.78307900
H                -0.10560500 2.29137500 4.73901000
H                -0.80368100 1.40911200 5.80738400
H                -1.52126000 -0.77271200 1.87875000
H                -1.66372600 0.72545500 2.17938500
H                -0.63501900 -1.93398200 5.93824200
H                -1.37544900 -2.37050600 4.65176000
H                2.08123900 1.72969300 2.90845900
H                1.23768500 1.28850200 1.68426500
H                -4.96883900 6.45709200 -0.57051200
H                -6.51868700 4.55155300 -0.60053800
H                -8.07610300 2.66572400 -0.64849700
H                -9.65899700 0.80236300 -0.70861500
H                -3.42437500 8.38247900 -0.56064100
H                3.30774400 -8.28962100 -0.85495200
H                9.54112100 -0.70180800 -0.98544000
H                7.96087100 -2.56813600 -0.92833300
H                6.40410800 -4.45654800 -0.88632100
H                4.85315600 -6.36354100 -0.86094100
H                4.74558700 6.11016600 -0.60559100
H                3.23531300 7.34416200 -0.54997400
H                1.32993800 8.85939600 -0.54585100
H                -1.11411800 9.25923600 -0.55258600
H                6.59935700 4.58968900 -0.69449800
H                9.96757500 1.75152400 -0.96317000
H                8.10803100 3.33528600 -0.81319300
H                -8.22461000 -3.23761200 -0.67395600
H             -10.08676200 -1.65121900 -0.73418500
H                -4.85959500 -6.01752400 -0.61235600
H                -6.71422600 -4.49576400 -0.62107600
H                0.99861900 -9.16654100 -0.80064900
H                -1.44488600 -8.76762600 -0.71174500
H                -3.34900200 -7.25333600 -0.62541800

2、输出文件：

   Item             Value    Threshold  Converged?
Maximum Force          0.000770    0.000450    NO
RMS    Force          0.000080    0.000300    YES
Maximum Displacement    0.120326    0.001800    NO
RMS    Displacement    0.012206    0.001200    NO
Predicted change in Energy=-5.173959D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Stoichiometry C82H36O6V(3+)
Framework group  C1[X(C82H36O6V)]
Deg. of freedom 369
Full point group                C1    NOp 1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       6          0       5.580825 4.109681 -0.737565
   2       6          0       4.516648 4.988440 -0.691262
   3       6          0       3.179604 4.538326 -0.631969
   4       6          0       2.053497 5.461099 -0.610695
   5       6          0       0.728779 4.945475 -0.573314
   6       6          0    -0.388424 5.843733 -0.577336
   7       6          0    -1.718494 5.336833 -0.558868
   8       6          0    -2.834207 6.249434 -0.580137
   9       6          0       2.410123 -7.657814 -0.722554
   10       6          0    -4.131029 5.739153 -0.577969
   11       6          0       1.133391 -8.136719 -0.688748
   12       6          0       0.007591 -7.247688 -0.629632
   13       6          0    -1.318501 -7.728145 -0.607879
   14       6          0    -2.392714 -6.858716 -0.566444
   15       6          0       6.516303 1.777489 -0.798549
   16       6          0       5.393642 2.711698 -0.727605
   17       6          0       4.059172 2.217714 -0.657124
   18       6          0       2.950954 3.131585 -0.609231
   19       6          0       1.607233 2.624427 -0.558107
   20       6          0       0.499778 3.530343 -0.544513
   21       6          0    -0.830543 3.024631 -0.518256
   22       6          0    -1.945547 3.930705 -0.530368
   23       6          0    -3.269426 3.426393 -0.528041
   24       6          0    -4.381772 4.344914 -0.555363
   25       6          0       8.923118 1.298242 -0.963555
   26       6          0    -5.689537 3.832909 -0.568301
   27       6          0       7.854327 2.204449 -0.885905
   28       6          0       7.353236 -0.554366 -0.868628
   29       6          0    -7.257912 1.944249 -0.582198
   30       6          0       6.255417 0.376906 -0.789174
   31       6          0       4.916067 -0.114481 -0.710837
   32       6          0       3.815533 0.801586 -0.645997
   33       6          0       2.486274 0.303264 -0.583806
   34       6          0       1.372929 1.216606 -0.543540
   35       6          0       0.038431 0.708744 -0.516037
   36       6          0    -1.066522 1.617381 -0.501240
   37       6          0    -2.404895 1.110992 -0.492574
   38       6          0    -3.507707 2.020863 -0.510299
   39       6          0    -4.835585 1.519954 -0.525294
   40       6          0       8.684344 -0.064257 -0.955554
   41       6          0    -5.943769 2.446306 -0.556135
   42       6          0    -6.421200 -0.367915 -0.548687
   43       6          0       7.089988 -1.935631 -0.865226
   44       6          0    -7.521368 0.563433 -0.579841
   45       6          0       5.778599 -2.439113 -0.787285
   46       6          0    -8.855485 0.074643 -0.613373
   47       6          0       4.672503 -1.512582 -0.708928
   48       6          0       3.345937 -2.013582 -0.644208
   49       6          0       2.244797 -1.103345 -0.582035
   50       6          0       0.905691 -1.610174 -0.539238
   51       6          0    -0.200912 -0.701682 -0.511627
   52       6          0    -1.534105 -1.209450 -0.490482
   53       6          0    -2.646986 -0.296187 -0.489378
   54       6          0    -3.978647 -0.794761 -0.502513
   55       6          0    -5.079687 0.122260 -0.522161
   56       6          0    -5.558532 -2.702948 -0.529051
   57       6          0    -6.682327 -1.768049 -0.552364
   58       6          0    -8.023439 -2.193695 -0.586366
   59       6          0       5.523306 -3.825741 -0.793240
   60       6          0    -9.094845 -1.287707 -0.616432
   61       6          0       4.217029 -4.338660 -0.728627
   62       6          0       3.106409 -3.419979 -0.655285
   63       6          0       1.782524 -3.924589 -0.607189
   64       6          0       0.667947 -3.018473 -0.550783
   65       6          0    -0.663410 -3.522246 -0.528288
   66       6          0    -1.769376 -2.615804 -0.498753
   67       6          0    -3.112520 -3.122417 -0.503808
   68       6          0    -4.221945 -2.209232 -0.508545
   69       6          0    -4.681249 -4.979008 -0.531221
   70       6          0    -5.746724 -4.100357 -0.535375
   71       6          0       2.226402 6.867174 -0.640007
   72       6          0       1.151092 7.736389 -0.639809
   73       6          0    -0.174693 7.255304 -0.612223
   74       6          0    -1.301985 8.144461 -0.625955
   75       6          0       3.964144 -5.732554 -0.744729
   76       6          0    -2.578630 7.664759 -0.611519
   77       6          0       2.667800 -6.242843 -0.697454
   78       6          0       1.553680 -5.330801 -0.630620
   79       6          0       0.223337 -5.836392 -0.599951
   80       6          0    -0.892696 -4.937458 -0.552237
   81       6          0    -2.218172 -5.452673 -0.541641
   82       6          0    -3.343203 -4.529077 -0.520836
   83       23          0       0.511410 -0.062777 3.835334
   84       8          0       2.105967 -0.266397 5.269159
   85       8          0       1.199864 -1.632050 2.603378
   86       8          0       0.024377 1.658207 5.077336
   87       8          0    -1.170324 0.180956 2.560841
   88       8          0    -0.589877 -1.380400 5.123134
   89       8          0       1.511252 1.399289 2.630822
   90       1          0       2.587693 -1.050737 5.572918
   91       1          0       2.460352 0.483440 5.773224
   92       1          0       1.239559 -1.580162 1.625827
   93       1          0       1.361772 -2.558936 2.835076
   94       1          0    -0.018596 2.545616 4.688279
   95       1          0    -0.545567 1.672989 5.861360
   96       1          0    -1.522744 -0.538498 2.005841
   97       1          0    -1.386919 0.985303 2.056548
   98       1          0    -0.349043 -1.629444 6.029623
   99       1          0    -1.461127 -1.771114 4.956985
100       1          0       2.439461 1.635010 2.780984
101       1          0       1.375896 1.514134 1.666314
102       1          0    -4.978574 6.428749 -0.600829
103       1          0    -6.533676 4.526959 -0.594831
104       1          0    -8.096277 2.645156 -0.609759
105       1          0    -9.684428 0.785619 -0.639972
106       1          0    -3.429014 8.350106 -0.628806
107       1          0       3.258636 -8.343674 -0.775197
108       1          0       9.511745 -0.774602 -1.019941
109       1          0       7.926862 -2.635754 -0.930526
110       1          0       6.365464 -4.519636 -0.857307
111       1          0       4.809651 -6.422461 -0.803741
112       1          0       4.735541 6.054908 -0.712064
113       1          0       3.227961 7.294098 -0.670816
114       1          0       1.326493 8.814192 -0.668868
115       1          0    -1.116857 9.220678 -0.654687
116       1          0       6.584937 4.528310 -0.791280
117       1          0       9.944509 1.677544 -1.034384
118       1          0       8.089496 3.268356 -0.900704
119       1          0    -8.259182 -3.257583 -0.594485
120       1          0    -10.118243 -1.666958 -0.645608
121       1          0    -4.900997 -6.045398 -0.545464
122       1          0    -6.752071 -4.519169 -0.551152
123       1          0       0.946905 -9.212843 -0.713286
124       1          0    -1.495282 -8.805870 -0.632001
125       1          0    -3.394902 -7.285104 -0.559957
---------------------------------------------------------------------
Rotational constants (GHZ):          0.0248963          0.0223511          0.0136624
Standard basis: def2SVP (5D, 7F)
There are  1536 symmetry adapted cartesian basis functions of A symmetry.
There are  1443 symmetry adapted basis functions of A symmetry.
  1443 basis functions,  2533 primitive gaussians,  1536 cartesian basis functions
298 alpha electrons    298 beta electrons
   nuclear repulsion energy    15980.1641341879 Hartrees.
NAtoms=  125 NActive=  125 NUniq=  125 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.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT=  209628 NPrTT=  802037 LenC2=  137934 LenP2D=  307549.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
Number of processors reduced to 5 by ecpmxn.
NBasis=  1443 RedAO= T EigKep=  2.09D-05  NBF=  1443
NBsUse=  1443 1.00D-06 EigRej= -1.00D+00 NBFU=  1443
Initial guess from the checkpoint file:  "5.chk"
B after Tr=    0.000000 0.000000 0.000000
      Rot= 0.999999 -0.001145 0.000534 -0.000398 Ang=  -0.15 deg.
ExpMin= 2.74D-02 ExpMax= 4.72D+04 ExpMxC= 7.08D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=    5 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       5 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.
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.

3、结构图：

作者
Author: wzkchem5 时间: 2025-5-15 15:23
自旋多重度不对。用配体场理论重新判断V(III)的自旋多重度

作者
Author: sobereva 时间: 2025-5-16 06:26
带上#P以监控SCF收敛情况

当前计算不带D3完全是胡算，认真看
谈谈量子化学研究中什么时候用B3LYP泛函优化几何结构是适当的
http://sobereva.com/557（http://bbs.keinsci.com/thread-17899-1-1.html）
谈谈“计算时是否需要加DFT-D3色散校正？”
http://sobereva.com/413

找个更像样的机子算这个任务，否则耗时高得离谱

欢迎光临计算化学公社 (http://bbs.keinsci.com/)