[molpro-user] puzzle about the reaction path following options

MHT mht at mrdlab.icas.ac.cn
Wed Sep 6 09:00:33 BST 2006

```Hi,

I did a reaction path calculation/IRC with idir=1, which means the first
optimization step will be along the transition vector from TS.
Normally, it will go to "an asymptote".
But sometimes this asymptote is not so "smooth", there are one or two or
more points which are a little higher than this asymptote.
Although, this job could be normally terminated, it is quite strange. How
can the energy of these strange points go higher than asymptote.
See the following output:

END OF GEOMETRY OPTIMIZATION.    TOTAL CPU:      3942.9 SEC

1  -152.90707395  -152.90707561    -0.00000165  0.00000117  0.00000143
0.00000010  0.01158242  1.00000000  0.06666667
2  -152.90707561  -152.90713573    -0.00006013  0.00010077  0.00018109
0.00001207  0.07969603  0.13160862  0.00877391
3  -152.90713573  -152.90721859    -0.00008286  0.00226480  0.00269265
0.00017951  0.04601674  0.07766024  0.00517735
4  -152.90721859  -152.90729683    -0.00007823  0.00073856  0.00127870
0.00008525  0.04450214  0.07562299  0.00504153
5  -152.90729683  -152.90738954    -0.00009272  0.00158575  0.00221004
0.00014734  0.04626073  0.07690365  0.00512691
6  -152.90738954  -152.90748236    -0.00009282  0.00162790  0.00214846
0.00014323  0.04388172  0.07636533  0.00509102
7  -152.90748236  -152.90758151    -0.00009915  0.00190875  0.00260383
0.00017359  0.04739069  0.07687329  0.00512489
8  -152.90758151  -152.90767629    -0.00009478  0.00183900  0.00242181
0.00016145  0.04508402  0.07641860  0.00509457
9  -152.90767629  -152.90777065    -0.00009435  0.00183494  0.00252928
0.00016862  0.04810958  0.07647086  0.00509806
10  -152.90777065  -152.90785786    -0.00008722  0.00145822  0.00204495
0.00013633  0.04665480  0.07566115  0.00504408
11  -152.90785786  -152.90793198    -0.00007412  0.00066289  0.00106386
0.00007092  0.04768685  0.07596757  0.00506450
12  -152.90793198  -152.90799646    -0.00006448  0.00055258  0.00089460
0.00005964  0.05031503  0.08149318  0.00543288
13  -152.90799646  -152.90803970    -0.00004324  0.00042039  0.00068701
0.00004580  0.04668051  0.07634139  0.00508943
14  -152.90803970  -152.90806354    -0.00002384  0.00026877  0.00045157
0.00003010  0.04571338  0.07621047  0.00508070
15  -152.90806354  -152.90806761    -0.00000406  0.00010776  0.00019717
0.00001314  0.02897178  0.04941772  0.00329451
16  -152.90806761  -152.90806766    -0.00000005  0.00004433  0.00006608
0.00000441  0.00248125  0.00380770  0.00025385
17  -152.90806766  -152.90806766     0.00000000  0.00000817  0.00001507
0.00000100  0.00013310  0.00020669  0.00001378
18  -152.90806766  -152.90806766     0.00000000  0.00000240  0.00000329
0.00000022  0.00009225  0.00014318  0.00000955
19  -152.90806766  -152.90806766     0.00000000  0.00000026  0.00000055
0.00000004  0.00000895  0.00000925  0.00000062
20  -152.90806766  -152.90790849     0.00015917  0.00000040  0.00000054
0.00000004  0.13188970  0.19228404  0.01281894
21  -152.90790849  -152.90806766    -0.00015917  0.00522778  0.00692745
0.00046183  0.13189403  0.19229438  0.01281963
22  -152.90806766  -152.90806766     0.00000000  0.00000014  0.00000020
0.00000001  0.00000188  0.00000288  0.00000019
23  -152.90806766  -152.90758378     0.00048388  0.00000036  0.00000045
0.00000003  0.11612722  0.16830718  0.01122048
24  -152.90758378  -152.90806766    -0.00048388  0.01702191  0.01971109
0.00131407  0.11612209  0.16830180  0.01122012
25  -152.90806766  -152.90806766     0.00000000  0.00000006  0.00000011
0.00000001  0.00000449  0.00000483  0.00000032

yours sincerely
MHT

```