I use gaussian 03 for simple calculation of one molecule.

The route section I wrote is => "# B3LYP/6-31G(d) opt" , which is just simple keyword for calculating b3lyp with basis set of 6-31g(D).

However, I use two computer and the result were different.

The one I try can make the termination of calculation within 5 min, but the other one stop with no response, like the below. There is no response after the last sentence below nevertheless I wait for 3 days long. Does anybody know why this is happened? There are big memory left, so I don't think this is the problem of insufficient memory.

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Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003

19-Jan-2021

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Default route: MaxDisk=2000MB

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# B3LYP/6-31G(d) opt

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1/14=-1,18=20,26=3,38=1/1,3;

2/9=110,17=6,18=5,40=1/2;

3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;

4//1;

5/5=2,38=5/2;

6/7=2,8=2,9=2,10=2,28=1/1;

7//1,2,3,16;

1/14=-1,18=20/3(1);

99//99;

2/9=110/2;

3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;

4/5=5,16=3/1;

5/5=2,38=5/2;

7//1,2,3,16;

1/14=-1,18=20/3(-5);

2/9=110/2;

6/7=2,8=2,9=2,10=2,19=2,28=1/1;

99/9=1/99;

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methyl F calculation

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Symbolic Z-matrix:

Charge = 0 Multiplicity = 1

6 1.198 1.99 0.

8 0.3 0.878 0.

6 -0.983 1.331 0.

8 -1.206 2.531 0.

9 -1.994 0.467 0.

1 2.226 1.627 0.

1 1.027 2.596 -0.89

1 1.027 2.596 0.89

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Initialization pass.

----------------------------

! Initial Parameters !

! (Angstroms and Degrees) !

-------------------------- --------------------------

! Name Definition Value Derivative Info. !

--------------------------------------------------------------------------------

! R1 R(1,2) 1.4293 estimate D2E/DX2 !

! R2 R(1,6) 1.0902 estimate D2E/DX2 !

! R3 R(1,7) 1.0902 estimate D2E/DX2 !

! R4 R(1,8) 1.0902 estimate D2E/DX2 !

! R5 R(2,3) 1.3606 estimate D2E/DX2 !

! R6 R(3,4) 1.2205 estimate D2E/DX2 !

! R7 R(3,5) 1.3299 estimate D2E/DX2 !

! A1 A(2,1,6) 109.474 estimate D2E/DX2 !

! A2 A(2,1,7) 109.506 estimate D2E/DX2 !

! A3 A(2,1,8) 109.506 estimate D2E/DX2 !

! A4 A(6,1,7) 109.4496 estimate D2E/DX2 !

! A5 A(6,1,8) 109.4496 estimate D2E/DX2 !

! A6 A(7,1,8) 109.4421 estimate D2E/DX2 !

! A7 A(1,2,3) 109.4757 estimate D2E/DX2 !

! A8 A(2,3,4) 119.9744 estimate D2E/DX2 !

! A9 A(2,3,5) 120.0358 estimate D2E/DX2 !

! A10 A(4,3,5) 119.9898 estimate D2E/DX2 !

! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 !

! D2 D(7,1,2,3) -60.0035 estimate D2E/DX2 !

! D3 D(8,1,2,3) 60.0035 estimate D2E/DX2 !

! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 !

! D5 D(1,2,3,5) 180.0 estimate D2E/DX2 !

--------------------------------------------------------------------------------

Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06

Number of steps in this run= 32 maximum allowed number of steps= 100.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 6 0 1.198000 1.990000 0.000000

2 8 0 0.300000 0.878000 0.000000

3 6 0 -0.983000 1.331000 0.000000

4 8 0 -1.206000 2.531000 0.000000

5 9 0 -1.994000 0.467000 0.000000

6 1 0 2.226000 1.627000 0.000000

7 1 0 1.027000 2.596000 -0.890000

8 1 0 1.027000 2.596000 0.890000

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3 4 5

1 C 0.000000

2 O 1.429317 0.000000

3 C 2.278386 1.360624 0.000000

4 O 2.464122 2.236167 1.220545 0.000000

5 F 3.536721 2.330527 1.329894 2.209308 0.000000

6 H 1.090208 2.066513 3.222623 3.549062 4.376528

7 H 1.090219 2.066919 2.536223 2.404707 3.801471

8 H 1.090219 2.066919 2.536223 2.404707 3.801471

6 7 8

6 H 0.000000

7 H 1.780074 0.000000

8 H 1.780074 1.780000 0.000000

Stoichiometry C2H3FO2

Framework group CS[SG(C2HFO2),X(H2)]

Deg. of freedom 12

Full point group CS NOp 2

Largest Abelian subgroup CS NOp 2

Largest concise Abelian subgroup CS NOp 2

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 6 0 -0.104268 -1.768103 0.000000

2 8 0 0.753680 -0.624917 0.000000

3 6 0 0.000000 0.507896 0.000000

4 8 0 -1.218052 0.429937 0.000000

5 9 0 0.589814 1.699842 0.000000

6 1 0 0.499650 -2.675757 0.000000

7 1 0 -0.733696 -1.750868 0.890000

8 1 0 -0.733696 -1.750868 -0.890000

---------------------------------------------------------------------

Rotational constants (GHZ): 12.0556570 4.2308135 3.1949764

Standard basis: 6-31G(d) (6D, 7F)

There are 59 symmetry adapted basis functions of A' symmetry.

There are 22 symmetry adapted basis functions of A" symmetry.

Integral buffers will be 262144 words long.

Raffenetti 2 integral format.

Two-electron integral symmetry is turned on.

81 basis functions, 152 primitive gaussians, 81 cartesian basis functions

20 alpha electrons 20 beta electrons

nuclear repulsion energy 181.7962316504 Hartrees.

NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.40D+00 NAtFMM= 60 Big=F