09 September 2014 2 6K Report

I've found my transition state, and now I am performing an IRC calculation (forward and reverse, ten steps each way, twenty in total). I don't understand the final message at the end of the log file:

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Alpha occ. eigenvalues -- -19.22430 -19.21668 -19.21539 -19.21169 -19.19695

etc...

etc...

etc...

This type of calculation cannot be archived.

Why should I be getting this if the IRC calculations return a table of step energy values:

Maximum number of steps reached.

Calculation of REVERSE path complete.

Reaction path calculation complete.

Energies reported relative to the TS energy of -1177.610161

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

Summary of reaction path following

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

Energy RxCoord

1 -0.03109 -2.13308

2 -0.02946 -1.90636

3 -0.02749 -1.67950

4 -0.02513 -1.45654

5 -0.02257 -1.26826

6 -0.01922 -1.10785

7 -0.01294 -0.88168

8 -0.00719 -0.65484

9 -0.00323 -0.43014

10 -0.00090 -0.21895

11 0.00000 0.00000

12 -0.00134 0.22448

13 -0.00620 0.45242

14 -0.01350 0.68022

15 -0.02033 0.90159

16 -0.02454 1.10246

17 -0.02751 1.31538

18 -0.02988 1.53536

19 -0.03197 1.76331

20 -0.03382 1.99139

21 -0.03546 2.21946

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

Total number of points: 20

Total number of gradient calculations: 81

Total number of Hessian calculations: 0

IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC

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