DeAnte85 commented 2 years ago

Hi, long time no speak, I hope all is well!!!

I am having an issue with running Energy Model Calculation B3LYP/6-31G(d,p). I keep receiving error calculating wavefunction... There was an error generating the wavefunction. The program output will be shown for inspection..... The output file is shown below, please help me. Thank you

Entering Gaussian System, Link 0=C:\G16W\g16.exe Input=18087_in_P-1_18087.gjf Output=C:\Users\Public\Documents\Xray\Juglone\Dylan - Block\18087_in_P-1_18087.out Initial command: C:/G16W\l1.exe ".\Gau-10136.inp" "C:\Users\Public\Documents\Xray\Juglone\Dylan - Block\18087_in_P-1_18087.out" /scrdir=".\" Entering Link 1 = C:/G16W\l1.exe PID= 15468.

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Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.

Gaussian 16: EM64W-G16RevA.03 17-Dec-2016 11-Oct-2022

P UB3LYP/6-31G(d,p) 6d 10f NoSymm FChk

1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,8=22,11=2,25=1,30=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Oct 11 20:11:26 2022, MaxMem= 0 cpu: 0.0 elap: 0.1 (Enter C:/G16W\l101.exe)

CrystalExplorer Job

Symbolic Z-matrix: Charge = 0 Multiplicity = 2 BR 2.3012 -0.33528 1.88909 C 1.50022 0.53994 3.36177 C 2.03848 0.27501 4.64128 C 0.47902 1.384 3.17731 O 3.0302 -0.59332 4.78567 C 1.47296 0.96223 5.73505 H 2.85199 -0.42713 4.77632 H 0.09966 1.54875 2.17636 C -0.11318 2.06398 4.26355 H 3.30959 -0.5929 5.72817 H 3.31549 -1.32331 4.19232 C 2.03348 0.75386 7.07226 C 0.39279 1.84255 5.53458 O -1.06433 2.95375 3.99465 H -0.94283 2.74225 4.10735 O 2.9975 0.02189 7.27025 C 1.433 1.47243 8.21222 C -0.23242 2.52668 6.70376 H -1.27112 2.93653 3.03378 N 1.92909 1.33713 9.49797 C 0.38628 2.32428 8.03313 O -1.23004 3.20013 6.59515 N 2.82796 0.51158 9.74914 N -0.12072 2.97099 9.15891 N 3.61168 -0.14272 10.22485 N -1.0739 3.77134 9.04997 N -1.89449 4.51276 9.19931

ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 NAtoms= 27 NQM= 27 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons)

Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 79 12 12 12 16 12 1 1 12 1 AtmWgt= 78.9183361 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 3 0 0 0 0 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 31.3000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.1063990 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 35.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000

Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 16 1 16 12 12 1 14 AtmWgt= 1.0078250 12.0000000 12.0000000 15.9949146 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 14.0030740 NucSpn= 1 0 0 0 1 0 0 0 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 AtZNuc= 1.0000000 6.0000000 6.0000000 8.0000000 1.0000000 8.0000000 6.0000000 6.0000000 1.0000000 7.0000000

Atom 21 22 23 24 25 26 27 IAtWgt= 12 16 14 14 14 14 14 AtmWgt= 12.0000000 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 NucSpn= 0 0 2 2 2 2 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 2.0440000 2.0440000 NMagM= 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.4037610 0.4037610 AtZNuc= 6.0000000 8.0000000 7.0000000 7.0000000 7.0000000 7.0000000 7.0000000 Leave Link 101 at Tue Oct 11 20:11:26 2022, MaxMem= 104857600 cpu: 0.0 elap: 0.2 (Enter C:/G16W\l202.exe) Input orientation:

Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z

  1         35           0        2.301204   -0.335277    1.889086
  2          6           0        1.500215    0.539938    3.361766
  3          6           0        2.038480    0.275008    4.641283
  4          6           0        0.479015    1.384004    3.177305
  5          8           0        3.030196   -0.593322    4.785671
  6          6           0        1.472962    0.962232    5.735049
  7          1           0        2.851991   -0.427131    4.776325
  8          1           0        0.099663    1.548751    2.176360
  9          6           0       -0.113180    2.063975    4.263551
 10          1           0        3.309588   -0.592899    5.728173
 11          1           0        3.315493   -1.323308    4.192324
 12          6           0        2.033482    0.753863    7.072256
 13          6           0        0.392787    1.842552    5.534580
 14          8           0       -1.064332    2.953746    3.994648
 15          1           0       -0.942831    2.742252    4.107345
 16          8           0        2.997502    0.021885    7.270254
 17          6           0        1.433000    1.472432    8.212218
 18          6           0       -0.232420    2.526675    6.703764
 19          1           0       -1.271122    2.936534    3.033776
 20          7           0        1.929092    1.337130    9.497966
 21          6           0        0.386280    2.324280    8.033129
 22          8           0       -1.230042    3.200131    6.595150
 23          7           0        2.827959    0.511576    9.749143
 24          7           0       -0.120717    2.970985    9.158911
 25          7           0        3.611676   -0.142720   10.224852
 26          7           0       -1.073901    3.771341    9.049974
 27          7           0       -1.894493    4.512764    9.199305

                Distance matrix (angstroms):
                1          2          3          4          5
 1  Br   0.000000
 2  C    1.891130   0.000000
 3  C    2.831265   1.413181   0.000000
 4  C    2.817057   1.337656   2.409364   0.000000
 5  O    2.998036   2.377525   1.326026   3.606270   0.000000
 6  C    4.142577   2.410715   1.410110   2.776306   2.397091
 7  H    2.940740   2.182544   1.083068   3.386457   0.243852
 8  H    2.911850   2.093905   3.384860   1.083024   4.470459
 9  C    4.150150   2.395610   2.823601   1.411732   4.149054
10  H    3.977662   3.187010   1.884226   4.292693   0.983041
11  H    2.703681   2.730704   2.094502   4.050359   0.983023
12  C    5.303127   3.754714   2.477692   4.240765   2.834928
13  C    4.655601   2.764836   2.442024   2.403008   3.667461
14  O    5.155375   3.578255   4.149845   2.348203   5.474721
15  H    4.991555   3.372617   3.906482   2.175192   5.231742
16  O    5.437772   4.217407   2.809855   4.995035   2.559824
17  C    6.633520   4.939732   3.814709   5.125257   4.308085
18  C    6.147450   4.256536   3.805367   3.774619   4.904908
19  H    4.977607   3.678527   4.541064   2.343913   5.833554
20  N    7.799389   6.202612   4.972669   6.485035   5.210067
21  C    6.963436   5.123120   4.293472   4.946893   5.103790
22  O    6.864098   4.998570   4.801789   4.230941   5.984491
23  N    7.923076   6.523978   5.173923   7.033329   5.088984
24  N    8.345503   6.491864   5.686773   6.217540   6.462025
25  N    8.440344   7.212922   5.815985   7.862084   5.488702
26  N    8.918182   7.030203   6.430227   6.526804   7.353786
27  N    9.723512   7.834810   7.362229   7.189379   8.354929
                6          7          8          9         10
 6  C    0.000000
 7  H    2.179725   0.000000
 8  H    3.859303   4.270742   0.000000
 9  C    2.427960   3.906506   2.160353   0.000000
10  H    2.406590   1.069060   5.244584   4.573777   0.000000
11  H    3.316416   1.165772   4.759663   4.820224   1.700695
12  C    1.464829   2.708506   5.323655   3.770063   2.291020
13  C    1.407810   3.431340   3.383767   1.385837   3.804816
14  O    3.665104   5.232488   2.575862   1.329922   5.891942
15  H    3.413788   4.989308   2.497987   1.082950   5.642108
16  O    2.359095   2.538202   6.056116   4.784008   1.689192
17  C    2.529480   4.174594   6.181844   4.281655   3.735994
18  C    2.508828   4.685465   4.643706   2.486554   4.819683
19  H    4.327209   5.599177   2.130764   1.901193   6.379622
20  N    3.808956   5.124281   7.549669   5.665534   4.454450
21  C    2.883960   4.925116   5.914840   3.811422   4.729533
22  O    3.613059   5.755706   4.901110   2.823931   5.978877
23  N    4.260523   5.060698   8.115810   6.414979   4.197622
24  N    4.277585   6.292157   7.129329   4.978682   6.019819
25  N    5.094443   5.508580   8.942792   7.367575   4.529243
26  N    5.036500   7.162672   7.318724   5.171840   7.021106
27  N    5.995590   8.154411   7.879327   5.790623   8.074590
               11         12         13         14         15
11  H    0.000000
12  C    3.775209   0.000000
13  C    4.512929   2.498314   0.000000
14  O    6.124960   4.889541   2.393604   0.000000
15  H    5.888066   4.647884   2.151821   0.268687   0.000000
16  O    3.374065   1.226511   3.621040   5.985307   5.738520
17  C    5.245902   1.475274   2.896339   5.120435   4.909888
18  C    5.806667   2.900510   1.491945   2.865969   2.700472
19  H    6.365966   5.656305   3.196781   0.983023   1.139329
20  N    6.095070   2.497032   4.280667   6.469972   6.267464
21  C    6.052848   2.470377   2.544573   4.337030   4.165695
22  O    6.848136   4.106391   2.366728   2.617399   2.545843
23  N    5.872199   2.802788   5.046197   7.363989   7.143155
24  N    7.410498   3.729656   3.830512   5.249792   5.123135
25  N    6.154097   3.637777   6.025048   8.382636   8.154170
26  N    8.295721   4.761551   4.269590   5.121023   5.050325
27  N    9.288356   5.838036   5.078572   5.496195   5.474343
               16         17         18         19         20
16  O    0.000000
17  C    2.332177   0.000000
18  C    4.126412   2.482033   0.000000
19  H    6.683119   6.022635   3.836105   0.000000
20  N    2.798941   1.384761   3.727562   7.388181   0.000000
21  C    3.563914   1.361375   1.480191   5.302393   2.345311
22  O    5.331898   3.562534   1.208549   3.571352   4.677311
23  N    2.532476   2.287202   4.764544   8.232803   1.246030
24  N    4.689084   2.357101   2.497526   6.232327   2.643134
25  N    3.022243   3.377283   5.856689   9.221448   2.355718
26  N    5.813961   3.503052   2.786034   6.077042   3.891535
27  N    6.915262   4.614127   3.596493   6.394282   4.979322
               21         22         23         24         25
21  C    0.000000
22  O    2.333966   0.000000
23  N    3.491761   5.800291   0.000000
24  N    1.393793   2.802852   3.884811   0.000000
25  N    4.614425   6.913149   1.126328   4.976158   0.000000
26  N    2.293488   2.525237   5.132194   1.249399   6.217302
27  N    3.369177   2.991007   6.213967   2.350531   7.283075
               26         27
26  N    0.000000
27  N    1.115966   0.000000

Small interatomic distances encountered: 7 5 15 14 Problem with the distance matrix. Error termination via Lnk1e in C:/G16W\l202.exe at Tue Oct 11 20:11:26 2022. Elapsed time: 0 days 0 hours 0 minutes 0.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1

peterspackman commented 1 year ago

Since no-one else has commented here, I'll give it a try.

You have two atoms which are too close together, with indices 5 & 7:

O 3.0302 -0.59332 4.78567
H 2.85199 -0.42713 4.77632

Then you have another two atoms with indices 14 & 15, which are too close together:

O -1.06433 2.95375 3.99465
H -0.94283 2.74225 4.10735

That's a pretty good indicator there's something wrong with the structure. Is it disordered? I don't know. But there's not really a sensible answer you're going to get with two atoms being so close together, the energies will be extremely large.

DeAnte85 commented 1 year ago

Thank you so much for replying. At first we thought that it was disordered but our crystallographer informed that it was co-crystals at 80:20 %. I have the pure derivative of one of them with the intermolecular energies. But for the co-crystal, the calculation kept failing. I got it to work but I advised my PI that i don't believe it's correct but she says that she loves it.

On Nov 1, 2022 10:10 PM, Peter Spackman @.***> wrote:

External Email: Use Caution

Since no-one else has commented here, I'll give it a try.

You have two atoms which are too close together, with indices 5 & 7:

O 3.0302 -0.59332 4.78567 H 2.85199 -0.42713 4.77632

Then you have another two atoms with indices 14 & 15, which are too close together:

O -1.06433 2.95375 3.99465 H -0.94283 2.74225 4.10735

That's a pretty good indicator there's something wrong with the structure. Is it disordered? I don't know. But there's not really a sensible answer you're going to get with two atoms being so close together, the energies will be extremely large.

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dylan-jayatilaka / tonto

Error getting Energy Framework #34

P UB3LYP/6-31G(d,p) 6d 10f NoSymm FChk

1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,8=22,11=2,25=1,30=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Oct 11 20:11:26 2022, MaxMem= 0 cpu: 0.0 elap: 0.1 (Enter C:/G16W\l101.exe)

CrystalExplorer Job

Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z