SAPT PSIO Error - Scratch to Blame?

Hi,

I’m trying to calculate a SAPT0 energy for an ethylammonium nitrate dimer. The dimer calculation seems to work, but then when the nitrate atoms are set to ghost atoms, the calculation fails. There seems to be some error associated with writing/reading to disk. I have seen numerous other posts on this forum about similar issues. I attempted to provide a large amount of memory to mitigate insufficient RAM concerns. I have tried using multiple different directories for the scratch calculations including my personal scratch directory (500+ GB ) and our computing cluster’s default scratch space, which would presumably be large enough. While running the calculation, I watch the given scratch directory and monitor the size of the scratch files being generated from my SAPT calculation. The files only get to the size of hundreds of MB and they delete themselves upon error. I would appreciate it if someone could take a look at my input and output files; this is my first time using PSI4 so it is likely I am experiencing some rookie mistake. I attempted to upload the files, but was notified that new users to this forum cannot upload files. I will simply paste the contents here. Sorry about formatting.
INPUT:
//////////////////////////////////////////////////////////////////////////////////////
memory 220 GB
molecule ip {

1 1
C
C 1 r2
H 1 r3 2 a3
H 1 r4 2 a4 3 d4
H 1 r5 2 a5 3 d5
N 2 r6 1 a6 3 d6
H 6 r7 2 a7 1 d7
H 6 r8 2 a8 1 d8
H 2 r9 1 a9 3 d9
H 2 r10 1 a10 3 d10
H 6 r11 2 a11 1 d11

-1 1
N 6 r12 11 a12 8 d12
O 12 r13 6 a13 7 d13
O 12 r14 13 a14 6 d14
O 12 r15 13 a15 14 d15

r2 = 1.521847
r3 = 1.105641
a3 = 111.686598
r4 = 1.103847
a4 = 108.422652
d4 = 241.456358
r5 = 1.105641
a5 = 111.686598
d5 = 122.912716
r6 = 1.536969
a6 = 110.295305
d6 = 298.543642
r7 = 1.033144
a7 = 111.205830
d7 = 59.422326
r8 = 1.033144
a8 = 111.205830
d8 = 300.577674
r9 = 1.103215
a9 = 112.952850
d9 = 180.692713
r10 = 1.103215
a10 = 112.952850
d10 = 56.394571
r11 = 1.032582
a11 = 112.453869
d11 = 180.000000
r12 = 4.500000
a12 = 0.000000
d12 = 180.000000
r13 = 1.270617
a13 = 180.000000
d13 = 180.000000
r14 = 1.270617
a14 = 119.999922
d14 = 180.000000
r15 = 1.270617
a15 = 119.999922
d15 = 180.000000

units angstrom
no_reorient
symmetry c1
}

set {
basis jun-cc-pvdz
df_basis_scf jun-cc-pvdz-jkfit
df_basis_sapt jun-cc-pvdz-ri
guess sad
scf_type DF
freeze_core False
}

energy (‘sapt0’)
////////////////////////////////////////////////////////////////////

OUTPUT:
////////////////////////////////////////////////////////////////////

-----------------------------------------------------------------------
      Psi4: An Open-Source Ab Initio Electronic Structure Package
                           Psi4 1.3.2 release

                     Git: Rev {HEAD} ecbda83 


R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
(doi: 10.1021/acs.jctc.7b00174)


                     Additional Contributions by
P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz

-----------------------------------------------------------------------


Psi4 started on: Wednesday, 13 November 2019 07:17PM

Process ID: 20287
Host:       maginnfe.crc.nd.edu
PSIDATADIR: /scratch365/gtow/psi4conda/share/psi4
Memory:     500.0 MiB
Threads:    1

==> Input File <==


memory 220 GB
molecule ip {

1 1
C
C 1 r2
H 1 r3 2 a3
H 1 r4 2 a4 3 d4
H 1 r5 2 a5 3 d5
N 2 r6 1 a6 3 d6
H 6 r7 2 a7 1 d7
H 6 r8 2 a8 1 d8
H 2 r9 1 a9 3 d9
H 2 r10 1 a10 3 d10
H 6 r11 2 a11 1 d11

-1 1
N 6 r12 11 a12 8 d12
O 12 r13 6 a13 7 d13
O 12 r14 13 a14 6 d14
O 12 r15 13 a15 14 d15

r2 = 1.521847
r3 = 1.105641
a3 = 111.686598
r4 = 1.103847
a4 = 108.422652
d4 = 241.456358
r5 = 1.105641
a5 = 111.686598
d5 = 122.912716
r6 = 1.536969
a6 = 110.295305
d6 = 298.543642
r7 = 1.033144
a7 = 111.205830
d7 = 59.422326
r8 = 1.033144
a8 = 111.205830
d8 = 300.577674
r9 = 1.103215
a9 = 112.952850
d9 = 180.692713
r10 = 1.103215
a10 = 112.952850
d10 = 56.394571
r11 = 1.032582
a11 = 112.453869
d11 = 180.000000
r12 = 4.500000
a12 = 0.000000
d12 = 180.000000
r13 = 1.270617
a13 = 180.000000
d13 = 180.000000
r14 = 1.270617
a14 = 119.999922
d14 = 180.000000
r15 = 1.270617
a15 = 119.999922
d15 = 180.000000

units angstrom
no_reorient
symmetry c1
}

set {
basis jun-cc-pvdz
df_basis_scf jun-cc-pvdz-jkfit
df_basis_sapt jun-cc-pvdz-ri
guess sad
scf_type DF
freeze_core False
}

energy (‘sapt0’)

Memory set to 204.891 GiB by Python driver.

//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Dimer HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

*** tstart() called on maginnfe.crc.nd.edu
*** at Wed Nov 13 19:17:57 2019

=> Loading Basis Set <=

Name: JUN-CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1-2       entry C          line   164 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 3-5, 7-11 entry H          line    36 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 6, 12     entry N          line   198 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 13-15     entry O          line   232 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 


     ---------------------------------------------------------
                               SCF
           by Justin Turney, Rob Parrish, Andy Simmonett
                      and Daniel G. A. Smith
                          RHF Reference
                    1 Threads, 209808 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     C           -1.011959958450    -0.550447881249    -4.280427714539    12.000000000000
     C           -1.011959958450    -0.550447881249    -2.758580714539    12.000000000000
     H           -1.011959958450     0.476934779859    -4.688994586099     1.007825032230
     H           -1.931943221697    -1.050865742459    -4.629270026961     1.007825032230
     H           -0.149472939931    -1.108687323809    -4.688994586099     1.007825032230
     N            0.254374470069     0.138365047870    -2.225469496510    14.003074004430
     H            0.315338053868     1.115510084933    -2.555405161039     1.007825032230
     H            1.107812259032    -0.341398354630    -2.555405161039     1.007825032230
     H           -0.999678275100    -1.566242784264    -2.328356108678     1.007825032230
     H           -1.858045677207     0.011805692553    -2.328356108678     1.007825032230
     H            0.288539581348     0.156948898900    -1.193620199192     1.007825032230
     N            0.403266277942     0.219353608232     2.271337379779    14.003074004430
     O            0.445307269552     0.242221484144     3.541052771496    15.994914619570
     O            0.238652948789     1.298796349819     1.621588674364    15.994914619570
     O            0.525838714616    -0.882956955346     1.651373687389    15.994914619570

Running in c1 symmetry.

Rotational constants: A = 0.26136 B = 0.01903 C = 0.01844 [cm^-1]
Rotational constants: A = 7835.34742 B = 570.36270 C = 552.66867 [MHz]
Nuclear repulsion = 288.960621285287118

Charge = 0
Multiplicity = 1
Electrons = 58
Nalpha = 29
Nbeta = 29

==> Algorithm <==

SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00

==> Primary Basis <==

Basis Set: JUN-CC-PVDZ
Blend: JUN-CC-PVDZ
Number of shells: 80
Number of basis function: 166
Number of Cartesian functions: 173
Spherical Harmonics?: true
Max angular momentum: 2

=> Loading Basis Set <=

Name: JUN-CC-PVDZ-JKFIT
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2       entry C          line   146 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 3-5, 7-11 entry H          line    70 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 6, 12     entry N          line   202 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 13-15     entry O          line   258 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 

==> Pre-Iterations <==


Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc

 A        166     166       0       0       0       0

Total     166     166      29      29      29       0

==> Integral Setup <==

==> DiskDFJK: Density-Fitted J/K Matrices <==

J tasked:                  Yes
K tasked:                  Yes
wK tasked:                  No
OpenMP threads:              1
Integrals threads:           1
Memory [MiB]:           157356
Algorithm:                Core
Integral Cache:           SAVE
Schwarz Cutoff:          1E-12
Fitting Condition:       1E-10

=> Auxiliary Basis Set <=

Basis Set: JUN-CC-PVDZ-JKFIT
Blend: JUN-CC-PVDZ-JKFIT
Number of shells: 261
Number of basis function: 737
Number of Cartesian functions: 837
Spherical Harmonics?: true
Max angular momentum: 3

Minimum eigenvalue in the overlap matrix is 2.5771437052E-04.
Using Symmetric Orthogonalization.

SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

==> Iterations <==

                       Total Energy        Delta E     RMS |[F,P]|

@DF-RHF iter SAD: -203.99595931959635 -2.03996e+02 0.00000e+00
@DF-RHF iter 1: -335.79810674632461 -1.31802e+02 1.56024e-02 DIIS
@DF-RHF iter 2: -336.60479328321452 -8.06687e-01 1.41734e-02 DIIS
@DF-RHF iter 3: -338.98156477487606 -2.37677e+00 4.13523e-03 DIIS
@DF-RHF iter 4: -339.16395101739323 -1.82386e-01 8.43071e-04 DIIS
@DF-RHF iter 5: -339.17903426645398 -1.50832e-02 2.65242e-04 DIIS
@DF-RHF iter 6: -339.18142506088151 -2.39079e-03 1.12785e-04 DIIS
@DF-RHF iter 7: -339.18185871159005 -4.33651e-04 4.92450e-05 DIIS
@DF-RHF iter 8: -339.18194076590925 -8.20543e-05 1.65445e-05 DIIS
@DF-RHF iter 9: -339.18195121830462 -1.04524e-05 6.98294e-06 DIIS
@DF-RHF iter 10: -339.18195379265995 -2.57436e-06 3.29758e-06 DIIS
@DF-RHF iter 11: -339.18195429275755 -5.00098e-07 8.95494e-07 DIIS
@DF-RHF iter 12: -339.18195432856515 -3.58076e-08 2.29442e-07 DIIS
@DF-RHF iter 13: -339.18195433053455 -1.96940e-09 8.15426e-08 DIIS
@DF-RHF iter 14: -339.18195433090807 -3.73518e-10 2.89283e-08 DIIS
@DF-RHF iter 15: -339.18195433095713 -4.90559e-11 1.10050e-08 DIIS
@DF-RHF iter 16: -339.18195433096719 -1.00613e-11 3.93068e-09 DIIS
Energy and wave function converged.

==> Post-Iterations <==

Orbital Energies [Eh]
---------------------

Doubly Occupied:                                                      

   1A    -20.498158     2A    -15.823039     3A    -15.783193  
   4A    -11.389462     5A    -11.325830     6A     -7.714973  
   7A     -7.710461     8A     -1.537818     9A     -1.385276  
  10A     -1.245750    11A     -1.119834    12A     -1.095799  
  13A     -0.954620    14A     -0.847313    15A     -0.833045  
  16A     -0.767606    17A     -0.744481    18A     -0.737128  
  19A     -0.698827    20A     -0.628950    21A     -0.619369  
  22A     -0.618020    23A     -0.597872    24A     -0.591879  
  25A     -0.481184    26A     -0.474902    27A     -0.390605  
  28A     -0.369593    29A     -0.367026  

Virtual:                                                              

  30A      0.007809    31A      0.033291    32A      0.042831  
  33A      0.044847    34A      0.072051    35A      0.084887  
  36A      0.088821    37A      0.103028    38A      0.109982  
  39A      0.128080    40A      0.154228    41A      0.172167  
  42A      0.177225    43A      0.190285    44A      0.197567  
  45A      0.215904    46A      0.220913    47A      0.227196  
  48A      0.228127    49A      0.238012    50A      0.249802  
  51A      0.254772    52A      0.266428    53A      0.286607  
  54A      0.296374    55A      0.301824    56A      0.320100  
  57A      0.327718    58A      0.330553    59A      0.343518  
  60A      0.347017    61A      0.361593    62A      0.373440  
  63A      0.384378    64A      0.398526    65A      0.412177  
  66A      0.467680    67A      0.527860    68A      0.543213  
  69A      0.585870    70A      0.618039    71A      0.634655  
  72A      0.644718    73A      0.702231    74A      0.710041  
  75A      0.764183    76A      0.776653    77A      0.809663  
  78A      0.841424    79A      0.853689    80A      0.863880  
  81A      0.896012    82A      0.920655    83A      0.922758  
  84A      0.932467    85A      0.944851    86A      0.997182  
  87A      1.010691    88A      1.050141    89A      1.052059  
  90A      1.071888    91A      1.080893    92A      1.146345  
  93A      1.196302    94A      1.224561    95A      1.294940  
  96A      1.333771    97A      1.379479    98A      1.394746  
  99A      1.429044   100A      1.511603   101A      1.517084  
 102A      1.526812   103A      1.572366   104A      1.581443  
 105A      1.589065   106A      1.589402   107A      1.611515  
 108A      1.711410   109A      1.758948   110A      1.770529  
 111A      1.804770   112A      1.812633   113A      1.824844  
 114A      1.834004   115A      1.841900   116A      1.854590  
 117A      1.875434   118A      1.889696   119A      1.952366  
 120A      1.990335   121A      2.009429   122A      2.023353  
 123A      2.042348   124A      2.066800   125A      2.097502  
 126A      2.114177   127A      2.138098   128A      2.170948  
 129A      2.239775   130A      2.250920   131A      2.305123  
 132A      2.349886   133A      2.383775   134A      2.422236  
 135A      2.436241   136A      2.451363   137A      2.464075  
 138A      2.567520   139A      2.644335   140A      2.651666  
 141A      2.660919   142A      2.700906   143A      2.743324  
 144A      2.793886   145A      2.827239   146A      2.898191  
 147A      2.914762   148A      2.953951   149A      3.043568  
 150A      3.093468   151A      3.201038   152A      3.269366  
 153A      3.295459   154A      3.325676   155A      3.435320  
 156A      3.570187   157A      3.662372   158A      3.796214  
 159A      3.814102   160A      3.995009   161A      4.042469  
 162A      4.072956   163A      4.250626   164A      4.318914  
 165A     28.812658   166A     28.859043  

Final Occupation by Irrep:
          A 
DOCC [    29 ]

@DF-RHF Final Energy: -339.18195433096719

=> Energetics <=

Nuclear Repulsion Energy =            288.9606212852871181
One-Electron Energy =               -1041.5811245953104844
Two-Electron Energy =                 413.4385489790562360
Total Energy =                       -339.1819543309671872

Computation Completed

Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]

Properties computed using the SCF density matrix

Nuclear Dipole Moment: [e a0]
X: -3.9704 Y: -2.1597 Z: -23.3745

Electronic Dipole Moment: [e a0]
X: 3.2698 Y: 1.7721 Z: 15.5623

Dipole Moment: [e a0]
X: -0.7006 Y: -0.3875 Z: -7.8122 Total: 7.8531

Dipole Moment: [D]
X: -1.7808 Y: -0.9851 Z: -19.8566 Total: 19.9606

*** tstop() called on maginnfe.crc.nd.edu at Wed Nov 13 19:18:05 2019
Module time:
user time = 7.25 seconds = 0.12 minutes
system time = 0.16 seconds = 0.00 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 7.25 seconds = 0.12 minutes
system time = 0.16 seconds = 0.00 minutes
total time = 8 seconds = 0.13 minutes

//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Monomer A HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

*** tstart() called on maginnfe.crc.nd.edu
*** at Wed Nov 13 19:18:05 2019

=> Loading Basis Set <=

Name: JUN-CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1-2       entry C          line   164 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 3-5, 7-11 entry H          line    36 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 6, 12     entry N          line   198 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 13-15     entry O          line   232 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 


     ---------------------------------------------------------
                               SCF
           by Justin Turney, Rob Parrish, Andy Simmonett
                      and Daniel G. A. Smith
                          RHF Reference
                    1 Threads, 209808 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Angstrom), charge = 1, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     C           -1.011959958450    -0.550447881249    -4.280427714539    12.000000000000
     C           -1.011959958450    -0.550447881249    -2.758580714539    12.000000000000
     H           -1.011959958450     0.476934779859    -4.688994586099     1.007825032230
     H           -1.931943221697    -1.050865742459    -4.629270026961     1.007825032230
     H           -0.149472939931    -1.108687323809    -4.688994586099     1.007825032230
     N            0.254374470069     0.138365047870    -2.225469496510    14.003074004430
     H            0.315338053868     1.115510084933    -2.555405161039     1.007825032230
     H            1.107812259032    -0.341398354630    -2.555405161039     1.007825032230
     H           -0.999678275100    -1.566242784264    -2.328356108678     1.007825032230
     H           -1.858045677207     0.011805692553    -2.328356108678     1.007825032230
     H            0.288539581348     0.156948898900    -1.193620199192     1.007825032230
  Gh(N)           0.403266277942     0.219353608232     2.271337379779    14.003074004430
  Gh(O)           0.445307269552     0.242221484144     3.541052771496    15.994914619570
  Gh(O)           1.474625540233     0.334728609951     1.598028014946    15.994914619570
  Gh(O)          -0.710133876828     0.081110784523     1.674934346806    15.994914619570

Running in c1 symmetry.

Rotational constants: A = 0.26501 B = 0.01926 C = 0.01820 [cm^-1]
Rotational constants: A = 7944.92078 B = 577.41448 C = 545.68035 [MHz]
Nuclear repulsion = 89.109474166782988

Charge = 1
Multiplicity = 1
Electrons = 26
Nalpha = 13
Nbeta = 13

==> Algorithm <==

SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00

==> Primary Basis <==

Basis Set: JUN-CC-PVDZ
Blend: JUN-CC-PVDZ
Number of shells: 80
Number of basis function: 166
Number of Cartesian functions: 173
Spherical Harmonics?: true
Max angular momentum: 2

=> Loading Basis Set <=

Name: JUN-CC-PVDZ-JKFIT
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2       entry C          line   146 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 3-5, 7-11 entry H          line    70 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 6, 12     entry N          line   202 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 13-15     entry O          line   258 file /scratch365/gtow/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 

==> Pre-Iterations <==


Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc

 A        166     166       0       0       0       0

Total     166     166      13      13      13       0

==> Integral Setup <==

Traceback (most recent call last):
File “/scratch365/gtow/psi4conda/bin/psi4”, line 287, in
exec(content)
File “”, line 89, in
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/driver.py”, line 556, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py”, line 3325, in run_sapt
monomerA_wfn = scf_helper(‘RHF’, molecule=monomerA, **kwargs)
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py”, line 1363, in scf_helper
e_scf = scf_wfn.compute_energy()
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 84, in scf_compute_energy
self.initialize()
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 198, in scf_initialize
self.initialize_jk(self.memory_jk_, jk=jk)
File “/scratch365/gtow/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 125, in initialize_jk
jk.initialize()

RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libpsio/error.cc on line: 128
The most recent 5 function calls were:

psi::PSIO::read(unsigned long, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*)
psi::PSIO::read_entry(unsigned long, char const*, char*, unsigned long)
psi::DiskDFJK::initialize_JK_core()

Printing out the relevant lines from the Psithon --> Python processed input file:
core.set_global_option(“DF_BASIS_SCF”, “jun-cc-pvdz-jkfit”)
core.set_global_option(“DF_BASIS_SAPT”, “jun-cc-pvdz-ri”)
core.set_global_option(“GUESS”, “sad”)
core.set_global_option(“SCF_TYPE”, “DF”)
core.set_global_option(“FREEZE_CORE”, “False”)
–> energy (‘sapt0’)

Psi4 stopped on: Wednesday, 13 November 2019 07:18PM
Psi4 wall time for execution: 0:00:08.47

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
////////////////////////////////////////////////////////////////////////////////

Best,
Garrett

Setting r12 in the z-matrix to different values (the separation between the N of the ions) allowed the calculation to go to completion sometimes but the energy values were outlandish with no trend in the change of r12. Then I remembered that there was a warning message at the top of the SAPT Psi4 manual saying that the z-matrix can cause issues sometimes. Because the output file displays the Cartesian coordinates, I assumed that an internal conversion was performed and that I could ignore this warning. That was wrong, I guess. I took the Cartesian coordinates in the output and reran the calculation using those coordinates and everything goes smoothly for the r12 values I have tried.

Is there an option/flag that you can set in the input file to indicate that Psi4 should convert the z-matrix format and only use Cartesian coordinates? Anyways, case closed.