Hello, I have trouble with transitional state calculation in gaussian 16 program. I started with the first frequency calculation with cartesian coordination and it ends up normally. the input command and ended output massage of first frequency as followed:
#frequency input:
%int=TS2
%d2e=TS2
%skr=TS2
%Nosave
%chk=TS2
%rwf=TS2
%cpu=4
#n b3lyp/def2svp empiricaldispersion=gd3bj freq
****def2svp****
0 1
(cartesian coordination)
#frequency output ended massage :
00001280,-0.00010827,-0.00000806,-0.00006098,0.00000975,-0.00001458,0.
00000041,-0.00000047,0.00001420,-0.00002694,-0.00012206,-0.00001580,-0
.00002062\\\@
LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES.
-- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL
Job cpu time: 0 days 4 hours 37 minutes 37.7 seconds.
Elapsed time: 0 days 7 hours 37 minutes 9.2 seconds.
File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 27 Scr= 1319
Normal termination of Gaussian 16 at Fri Oct 16 07:40:04 2020.
However, when continues with transitional state geometry search, l301.exe error occurs with hint massage "unrecognized in LdAtmC" at the end of output file. it really baffle me because all the geometry and wavefunction detail are continued from checkpoint file. The geometry optimization command and selected output file massage as followed:
#geometry optimization input:
%int=TS2
%d2e=TS2
%skr=TS2
%Nosave
%chk=TS2
%rwf=TS2
%cpu=4
#n b3lyp/def2svp empiricaldispersion=gd3bj
opt=(redundant,ts,readfc,loose,recalcfc=5,Z-matrix,noeigentest,nolinear,nrscale,notrust)
nosym guess=read freq geom=check
****def2svp****
0 1
(end)
#geometry optimization output ended massage :
(Omited)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 131003 -1.739946 0.561761 -0.155305
2 6 61000 -1.067005 2.357661 0.197053
3 8 81003 -0.165297 1.177915 -0.550000
4 6 61003 -2.572009 -1.131958 -1.230006
5 6 61003 -2.060566 -1.648024 -2.541631
6 6 61003 -3.597962 -0.140638 -1.015148
(Omited)
Rotational constants (GHZ): 0.3499893 0.1370911 0.1269179
Standard basis: def2SVP (5D, 7F)
IAtTyp= 131003 unrecognized in LdAtmC.
Error termination via Lnk1e in /pkg/gaussian/g16/g16/l301.exe at Fri Oct 16 11:14:35 2020.
Job cpu time: 0 days 0 hours 0 minutes 0.4 seconds.
Elapsed time: 0 days 0 hours 0 minutes 0.8 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 27 Scr= 1
Can some nice person who has experience solving this kind of problem teach me how to solve it? Thank you in advance.
Oleg B. Gadzhiev
Thank you for your suggestion. I do trim my input command accord to your suggestion and it works. really appreciate your help.
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