Segmentation fault when opening wfn file

jlane · 2017-10-29 20:33:15

Hi there

I'm getting a segmentation fault when I try to run the following wfn file with Multiwfn. The same file works in other wavefunction analysis programs and I have no problem loading other wfn files in Multiwfn. The only thing that is different is that this file contains a second-row element (Cl).

What might be the problem?

There doesn't seem to be a way of attaching a file so I'll copy it below:

Molden2AIM, Version 2.0.6 (06/09/2012) Time: Thu Aug 10 11:23:10 2017
GAUSSIAN 18 MOL ORBITALS 308 PRIMITIVES 7 NUCLEI
O 1 (CENTRE 1) -0.00001859 1.86939273 -0.17407187 CHARGE = 8.0
H 2 (CENTRE 2) 0.00007313 1.02365874 1.49412874 CHARGE = 1.0
N 3 (CENTRE 3) 0.00001329 -0.50280400 4.50543394 CHARGE = 7.0
H 4 (CENTRE 4) -1.53908922 -0.07157094 5.55790484 CHARGE = 1.0
H 5 (CENTRE 5) -0.00085366 -2.40217975 4.26539266 CHARGE = 1.0
H 6 (CENTRE 6) 1.53981208 -0.07243356 5.55725352 CHARGE = 1.0
Cl 7 (CENTRE 7) 0.00000478 -0.60169585 -2.18119428 CHARGE = 17.0
CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
CENTRE ASSIGNMENTS 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3
CENTRE ASSIGNMENTS 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
CENTRE ASSIGNMENTS 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
CENTRE ASSIGNMENTS 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4
CENTRE ASSIGNMENTS 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5
CENTRE ASSIGNMENTS 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7
CENTRE ASSIGNMENTS 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7
CENTRE ASSIGNMENTS 7 7 7 7 7 7 7 7
TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
TYPE ASSIGNMENTS 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 2 3
TYPE ASSIGNMENTS 4 2 3 4 2 3 4 2 3 4 5 6 7 8 9 10 5 6 7 8
TYPE ASSIGNMENTS 9 10 1 1 1 1 1 1 1 2 3 4 2 3 4 1 1 1 1 1
TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2
TYPE ASSIGNMENTS 2 2 2 3 3 3 3 3 4 4 4 4 4 2 3 4 2 3 4 2
TYPE ASSIGNMENTS 3 4 2 3 4 5 6 7 8 9 10 5 6 7 8 9 10 1 1 1
TYPE ASSIGNMENTS 1 1 1 1 2 3 4 2 3 4 1 1 1 1 1 1 1 2 3 4
TYPE ASSIGNMENTS 2 3 4 1 1 1 1 1 1 1 2 3 4 2 3 4 1 1 1 1
TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
TYPE ASSIGNMENTS 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3
TYPE ASSIGNMENTS 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2
TYPE ASSIGNMENTS 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 3
TYPE ASSIGNMENTS 4 2 3 4 2 3 4 2 3 4 5 6 7 8 9 10 5 6 7 8
TYPE ASSIGNMENTS 9 10 5 6 7 8 9 10
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MO 18 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -0.411200
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0.10736681D-06 -0.65804321D-07 0.14800439D-02 0.43251181D-07 -0.17863685D-06
0.17174404D-05 -0.66237519D-05 0.49063114D-05 -0.15797718D+00 -0.11919237D+00
0.16864380D-05 0.37389876D-06 -0.15709619D-05 0.11970631D-05 -0.37047621D-01
-0.29334062D-01 0.30501210D-06 0.11574816D-06 -0.32449824D-06 0.20875008D-06
-0.78065366D-02 -0.48845898D-02 0.12464393D-06
END DATA
THE HF ENERGY = 0.000000000000 THE VIRIAL( -V/T)= 2.00000000

$MOSPIN $END
3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3

sobereva · 2017-10-30 12:10:17

Hi,

In this forum in fact you can upload attachement, please check http://sobereva.com/wfnbbs/viewtopic.php?id=3
Please upload file, so that I can better check the reason. If you are really unable to upload file, please send the file to my mailbox: sobereva[at]sina.com.
Multiwfn is able to normally recognize Cl.

Multiwfn forum

#1 2017-10-29 20:33:15

Segmentation fault when opening wfn file

#2 2017-10-30 12:10:17

Re: Segmentation fault when opening wfn file

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