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jingliw000

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虫号: 29185053
注册: 2022-03-16
专业: 食品科学基础

[求助] 高斯计算停止运行已有1人参与

每次到最后这一步就停止计算了，停一段时间又自动删掉最后一步，删掉之后过一段时间又出现最后一步，这样重复，也不继续计算了。不知道出什么问题了，结构是在Pubchem上面下载，导入GV计算的。Stoichiometry C29H24O12
Framework group  C1[X(C29H24O12)]
Deg. of freedom 189
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       8          0    -3.758647 -0.453302 0.255990
   2       8          0       3.653875 0.203523 -0.485403
   3       8          0    -3.279822 -0.101431 -2.483130
   4       8          0       3.052404 0.240850 2.276897
   5       8          0    -2.089806 5.538364 0.342233
   6       8          0    -4.413861 4.366869 0.133456
   7       8          0       0.330103 5.551683 -0.089207
   8       8          0    -3.217061 -4.851476 -1.523212
   9       8          0       5.237157 -3.871414 1.450044
   10       8          0       2.652089 4.735182 0.181669
   11       8          0    -6.582515 -3.883708 1.810111
   12       8          0       8.001135 -1.403857 -1.556258
   13       6          0    -2.429876 -0.121345 -0.198825
   14       6          0    -2.281882 -0.658198 -1.644949
   15       6          0       2.341556 -0.030813 0.022771
   16       6          0    -2.249561 1.380170 -0.070187
   17       6          0       2.396713 -0.677814 1.421654
   18       6          0    -2.342900 -2.191061 -1.599898
   19       6          0    -0.917423 1.986121 -0.011873
   20       6          0       1.556727 1.281726 0.005779
   21       6          0       3.131658 -2.017582 1.317317
   22       6          0    -3.439265 -2.666870 -0.676795
   23       6          0       0.160572 1.100971 -0.058692
   24       6          0       4.405101 -1.869119 0.526937
   25       6          0    -4.094726 -1.787537 0.196222
   26       6          0    -0.820113 3.455910 0.068988
   27       6          0       4.601452 -0.767017 -0.311512
   28       6          0    -3.380932 2.145788 -0.048042
   29       6          0       2.262202 2.451736 0.100873
   30       6          0    -2.080711 4.171938 0.152886
   31       6          0    -3.292509 3.545249 0.088774
   32       6          0       0.371779 4.225698 0.011275
   33       6          0    -3.871180 -4.001746 -0.673893
   34       6          0       5.452975 -2.798792 0.623249
   35       6          0    -5.146427 -2.189136 1.022999
   36       6          0       1.826966 3.823009 0.087817
   37       6          0       5.794911 -0.577490 -1.020063
   38       6          0    -4.915649 -4.437445 0.144290
   39       6          0    -5.553797 -3.519490 0.988173
   40       6          0       6.647532 -2.643190 -0.075211
   41       6          0       6.811259 -1.519315 -0.893795
   42       1          0    -1.728918 -0.651540 0.457349
   43       1          0    -1.327742 -0.334198 -2.068042
   44       1          0       1.839136 -0.746329 -0.646646
   45       1          0       1.361783 -0.851441 1.756762
   46       1          0    -1.371360 -2.591734 -1.277432
   47       1          0    -2.505369 -2.567091 -2.615665
   48       1          0       2.463620 -2.760609 0.857820
   49       1          0       3.346892 -2.405107 2.321781
   50       1          0    -0.111365 0.059531 -0.163262
   51       1          0    -4.354645 1.674612 -0.102945
   52       1          0       3.340689 2.375323 0.175475
   53       1          0    -4.135995 -0.262760 -2.060985
   54       1          0    -5.626862 -1.481116 1.686852
   55       1          0       3.322742 -0.230290 3.075531
   56       1          0       5.897786 0.297542 -1.653898
   57       1          0    -5.229612 -5.478894 0.125217
   58       1          0       7.452984 -3.366772 0.001810
   59       1          0    -3.019204 5.828304 0.293695
   60       1          0    -5.024899 4.037622 0.806098
   61       1          0    -0.591835 5.879685 -0.081899
   62       1          0    -3.610458 -5.731383 -1.457296
   63       1          0       6.034783 -4.416683 1.461295
   64       1          0    -6.760717 -4.826622 1.697369
   65       1          0       7.991453 -0.586470 -2.072116
---------------------------------------------------------------------
Rotational constants (GHZ):    0.0898430    0.0536664    0.0364174
Standard basis: 6-31G(d,p) (6D, 7F)
There are 735 symmetry adapted cartesian basis functions of A symmetry.
There are 735 symmetry adapted basis functions of A symmetry.
735 basis functions,  1316 primitive gaussians, 735 cartesian basis functions
147 alpha electrons    147 beta electrons
   nuclear repulsion energy    4680.1144633202 Hartrees.
NAtoms= 65 NActive= 65 NUniq= 65 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 735 RedAO= T EigKep=  2.42D-04  NBF= 735
NBsUse= 735 1.00D-06 EigRej= -1.00D+00 NBFU= 735
Initial guess from the checkpoint file:  "D:\GAUSS\chk\TF1.chk"
B after Tr=    0.000000 0.000000 0.000000
      Rot= 0.999998 0.000695 -0.001707 0.000069 Ang= 0.21 deg.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=       1 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=    1 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       1 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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RB3LYP) =  -2022.16884164    A.U. after 14 cycles
         NFock= 14  Conv=0.41D-08    -V/T= 2.0089

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