0
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I have got a problem during my calculations with Gaussian 16. Everytime I start a job to scan the energy about 2 dihydrals I run into the following Error: hangup. I am trying to calculate a 3D energy hyper-surface.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 840000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    15309243.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.78D-15 for   1609.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.95D-15 for    692    229.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.11D-15 for   2166.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.64D-15 for   1559    734.

Error: hangup
Error: hangup
rax 00000000000001a8, rbx 00000000000000a5, rcx 00002b6798f00f70
rdx 00002b6798ea69d0, rsp 00007ffc4e691c10, rbp 00007ffc4e691c10
rsi 00002b6798ea1980, rdi 00007ffc4e691cf0, r8  00000000000001a8
r9  0000000000000035, r10 0000000000005050, r11 4000000000000000
rax fffffffffffffffc, rbx 00007ffe638fe4a0, rcx 00002b8d41cdfc6a
r12 0000000000000455, r13 00002b6798f00f70, r14 00002b6798ea69d0
rdx 0000000000000000, rsp 00007ffe638fe468, rbp 0000000000000001
r15 00002b6798ea1980
rsi 00007ffe638fe4a0, rdi 000000000000fbdc, r8  00002b8d41fc54a0
r9  00007ffe638fe3c0, r10 0000000000000000, r11 0000000000000246
r12 00007ffe638fe4c0, r13 00007ffe63903e90, r14 0000000000000000
r15 00007ffe63904e90


 /lib64/libpthread.so.0(+0x10b10) [0x2b67907f1b10]
   /opt/g16/l502.exe() [0xf49b9f]
   /opt/g16/l502.exe() [0x10b382f]
   /opt/g16/l502.exe() [0xe275b9]
   /opt/g16/l502.exe() [0x92dcbd]
   /opt/g16/l502.exe() [0x6db95b]
   /opt/g16/l502.exe() [0x4ced25]
  /opt/g16/l502.exe() [0x78d47a]
  /opt/g16/l502.exe() [0x8ed63b]
  /opt/g16/l502.exe() [0xe1a4d2]
  /opt/g16/l502.exe() [0xdf53c8]
  /opt/g16/l502.exe() [0xddee8d]
  /opt/g16/l502.exe() [0x8ee6db]
  /opt/g16/l502.exe() [0x574625]
  /opt/g16/l502.exe() [0x56e0c1]
  /opt/g16/l502.exe() [0x525430]
  /opt/g16/l502.exe() [0x429326]
  /opt/g16/l502.exe() [0x41b189]
  /opt/g16/l502.exe() [0x412b1b]
  /opt/g16/l502.exe() [0x412a24]
  /lib64/libc.so.6(__libc_start_main+0xf5) [0x2b6790d1b6e5]
  /opt/g16/l502.exe() [0x40d169]

I am quite new to Gaussian, but I don't see any error message I can work with. Is the error caused by overloading the server I run my calculation on?

I have started the calculation several times. It always ends up with this error message, just at another point.

May someone of you got an idea what my mistake is?

This is my input file:

%cpu=0-15
%chk=imida_endo0_scan_water.chk
%mem=50GB
#p opt=modredundant b3lyp/6-31g(d) scrf=(smd,solvent=water) nosymm
geom=connectivity

imida_endo0_scan_water

0 1
 C                  0.96689500   -0.23888100   -0.04910500
 C                 -0.27289900    0.15800900    0.46267600
 C                 -0.75272200    1.41154300    0.07611100
 N                 -0.09386700    2.24670700   -0.74436400
 C                  1.07709000    1.83312000   -1.19945400
 C                  1.66999300    0.60940200   -0.90121000
 Cl                 1.93440800    2.94665700   -2.27959000
 C                 -1.07173200   -0.72702800    1.39450000
 N                 -0.89853800   -0.34820200    2.80265100
 C                  0.40075500   -0.65358100    3.44244400
 C                  0.01604200   -0.70482400    4.93399800
 N                 -1.45280300   -0.87816600    4.96871800
 C                 -1.83690300   -0.67012200    3.76282500
 N                 -3.20632800   -0.83379300    3.41712100
 N                 -3.96819700    0.25054800    3.02514400
 O                 -5.18680300    0.11392700    3.12641500
 O                 -3.39241300    1.23438300    2.56573100
 H                 -3.74439800   -1.40887700    4.06216800
 H                  0.26577400    0.23186900    5.44495100
 H                  0.51524300   -1.51478500    5.47028100
 H                  1.14935100    0.10719800    3.21207400
 H                  0.76438500   -1.62496900    3.07813000
 H                 -2.13169900   -0.65335000    1.14736800
 H                 -0.76634600   -1.77367700    1.25314400
 H                 -1.71595300    1.76379600    0.43634900
 H                  1.38158100   -1.20867900    0.21188600
 H                  2.63192200    0.33177400   -1.31570100

1 2 1.5 6 1.5 26 1.0
 2 3 1.5 8 1.0
 3 4 1.5 25 1.0
 4 5 2.0
 5 6 1.5 7 1.0
 6 27 1.0
 7
 8 9 1.0 23 1.0 24 1.0
 9 10 1.0 13 1.5
 10 11 1.0 21 1.0 22 1.0
 11 12 1.0 19 1.0 20 1.0
 12 13 2.0
 13 14 1.0
 14 15 1.0 18 1.0
 15 16 1.5 17 1.5
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27

D 1 2 8 9 S 11 30.0
D 2 8 9 10 S 11 30.0
$\endgroup$
  • 2
    $\begingroup$ It's too hard to determine with out knowing more about the calculation. There can be several issues, From the dihedral scan, to scf convergence. $\endgroup$ – Cody Aldaz Apr 27 at 7:56
  • 1
    $\begingroup$ I bet this is a server error of some kind, or you may be asking for too many resources you don't actually have. Have a look at the files the queuing system may write, i.e. error messages or the output stream, or if you run locally, have a look at the messages printed to the terminal, you might find information there. Further analyse what's happening, make some tests. Try a pm6 scan to see whether the same error appears, if the calculation runs through. This needs small resources, so you can test in a few hours. [cont.] $\endgroup$ – Martin - マーチン Apr 27 at 8:55
  • 1
    $\begingroup$ You are doing a 2-dimensional scan of $(1 + 11)\times(1 + 11) = 144$ single point calculations, with a quite extensive method, i.e. hybrid dft. Are you running out of the time limit? Is b3lyp really necessary, or could you do with something a little less demanding? This is only an organic molecule, so you should be fine with pure dft for structure calculations, ie. #P BP86/def2SVP/W06 EmpiricalDispersion=GD3BJ DenFit. I'd also advise against Pople Basis Sets - they don't scale up well and don't perform good either. $\endgroup$ – Martin - マーチン Apr 27 at 9:01
  • 1
    $\begingroup$ The scan runs fine with pm6 on minimal settings, this must be an error related to you system settings and size. $\endgroup$ – Martin - マーチン Apr 27 at 9:05
  • $\begingroup$ @Martin-マーチン I tried with your advise with the PM6. Have you an idea where I can check if I am running out of the time limit? $\endgroup$ – Andrea Apr 29 at 7:45

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