This is the log file, the compiler was asking me to report this bug
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.9.1 release
Git: Rev {HEAD} f53cdd7
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Thursday, 06 March 2025 02:06PM
Process ID: 8706
Host: suri
PSIDATADIR: /home/suri/psi4/build/stage/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
--------------------------------------------------------------------------
# fragment: 1
set {
basis aug-cc-pVTZ
reference rhf
maxiter 100 }
molecule {
0 1
units ang
F01 -0.0020000001 1.2539000511 -0.4093999863
C01 0.0000000000 0.0000000000 0.0002000000
F02 -1.0951999426 -0.2369000018 0.6962000132
F03 1.0582000017 -0.2133000046 0.7581999898
F04 0.0390000008 -0.8036999702 -1.0450999737
}
[e_tar, wfn] = energy('ccsd',return_wfn=True)
print('e_tar =', e_tar)2590
molden(wfn, 'target.molden')
clean()
set {
basis aug-cc-pVTZ
reference rhf
maxiter 100 }
molecule {
0 1
units ang
symmetry C1
F01 -0.0020000001 1.2539000511 -0.4093999863
C01 0.0000000000 0.0000000000 0.0002000000
F02 -1.0951999426 -0.2369000018 0.6962000132
F03 1.0582000017 -0.2133000046 0.7581999898
F04 0.0390000008 -0.8036999702 -1.0450999737
}
[e_tar, wfn] = energy('ccsd',return_wfn=True)
print('e_tar =', e_tar)
wfn.basisset().print_detail_out()
orbs=wfn.Ca()
orbs.add(wfn.Cb())
kin=core.MintsHelper(wfn.basisset()).ao_kinetic()
kin.transform(orbs)
kin.print_out()
properties('ccsd', properties=['polarizability'])
clean()
set {
basis aug-cc-pVTZ
reference uhf
maxiter 100 }
molecule {
1 2
units ang
F01 -0.0020000001 1.2539000511 -0.4093999863
C01 0.0000000000 0.0000000000 0.0002000000
F02 -1.0951999426 -0.2369000018 0.6962000132
F03 1.0582000017 -0.2133000046 0.7581999898
F04 0.0390000008 -0.8036999702 -1.0450999737
}
e_par = energy('ccsd')
print('e_par =', e_par)
#e_par is the parent ion energy
clean()
set {
basis aug-cc-pVTZ
reference uhf
maxiter 100 }
molecule {
0 1
units ang
F01 -0.0020000001 1.2539000511 -0.4093999863
C01 0.0000000000 0.0000000000 0.0002000000
F02 -1.0951999426 -0.2369000018 0.6962000132
F03 1.0582000017 -0.2133000046 0.7581999898
F04 0.0390000008 -0.8036999702 -1.0450999737
}
e_neu = energy('ccsd')
print('e_neu =', e_neu)
#e_neu is 1 neutral fragment energy
clean()
#for vertical ionisation energy, no need for BSSE
toev = 27.2114079527
better_de = (e_neu - e_par)*toev
print_out(f' SETTING BETTER_DE = {str(better_de)}')
clean()
--------------------------------------------------------------------------
Scratch directory: /tmp/
=> Libint2 <=
Primary basis highest AM E, G, H: 6, 6, 3
Auxiliary basis highest AM E, G, H: 7, 7, 4
Onebody basis highest AM E, G, H: -, -, -
Solid Harmonics ordering: Gaussian
*** tstart() called on suri
*** at Thu Mar 6 14:06:05 2025
=> Loading Basis Set <=
Name: AUG-CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1, 3-5 entry F line 377 file /home/suri/psi4/build/stage/share/psi4/basis/aug-cc-pvtz.gbs
atoms 2 entry C line 239 file /home/suri/psi4/build/stage/share/psi4/basis/aug-cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
F -0.002000013011 1.253900035015 -0.409405679629 18.998403162730
C -0.000000012911 -0.000000016085 0.000194306671 12.000000000000
F -1.095199955511 -0.236900017885 0.696194319871 18.998403162730
F 1.058199988789 -0.213300020685 0.758194296471 18.998403162730
F 0.038999987889 -0.803699986285 -1.045105667029 18.998403162730
Running in c1 symmetry.
Rotational constants: A = 0.19127 B = 0.19122 C = 0.19121 [cm^-1]
Rotational constants: A = 5733.98707 B = 5732.77673 C = 5732.25178 [MHz]
Nuclear repulsion = 206.045258285600340
Charge = 0
Multiplicity = 1
Electrons = 42
Nalpha = 21
Nbeta = 21
==> Algorithm <==
SCF Algorithm Type is PK.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: AUG-CC-PVTZ
Blend: AUG-CC-PVTZ
Number of shells: 70
Number of basis functions: 230
Number of Cartesian functions: 275
Spherical Harmonics?: true
Max angular momentum: 3
==> Integral Setup <==
Using integral reordering PK algorithm.
Sizing the integral batches needed.
Building batch lookup table.
Calculation information:
Number of atoms: 5
Number of AO shells: 70
Number of primitives: 150
Number of atomic orbitals: 275
Number of basis functions: 230
Integral cutoff 1.00e-12
Number of threads: 1
Batch 1 pq = [ 0, 9405] index = [ 0,44231715] size = 44231715
Batch 2 pq = [ 9405, 13301] index = [ 44231715,88464951] size = 44233236
Batch 3 pq = [ 13301, 16290] index = [ 88464951,132690195] size = 44225244
Batch 4 pq = [ 16290, 18810] index = [ 132690195,176917455] size = 44227260
Batch 5 pq = [ 18810, 21030] index = [ 176917455,221140965] size = 44223510
Batch 6 pq = [ 21030, 23037] index = [ 221140965,265363203] size = 44222238
Batch 7 pq = [ 23037, 24883] index = [ 265363203,309594286] size = 44231083
Batch 8 pq = [ 24883, 26565] index = [ 309594286,352862895] size = 43268609
Task number: 32
Buffer size: 11059200
Buffer per thread: 2
We computed 5828162 shell quartets total.
Whereas there are 3088855 unique shell quartets.
88.68 percent of shell quartets recomputed by reordering.
==> DiskJK: Disk-Based J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
Memory [MiB]: 375
Schwarz Cutoff: 1E-12
OpenMP threads: 1
Minimum eigenvalue in the overlap matrix is 2.5203803675E-04.
Reciprocal condition number of the overlap matrix is 2.9216308522E-05.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 230 230
-------------------------
Total 230 230
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@RHF iter SAD: -435.26871074058408 -4.35269e+02 0.00000e+00
@RHF iter 1: -435.68553676809665 -4.16826e-01 2.73979e-03 DIIS/ADIIS
@RHF iter 2: -435.77612542275841 -9.05887e-02 1.76607e-03 DIIS/ADIIS
@RHF iter 3: -435.81984672580273 -4.37213e-02 1.60755e-04 DIIS/ADIIS
@RHF iter 4: -435.82088843780417 -1.04171e-03 4.54276e-05 DIIS
@RHF iter 5: -435.82096382107619 -7.53833e-05 1.06555e-05 DIIS
@RHF iter 6: -435.82096881086164 -4.98979e-06 1.05617e-06 DIIS
@RHF iter 7: -435.82096885132989 -4.04683e-08 1.31070e-07 DIIS
@RHF iter 8: -435.82096885196597 -6.36078e-10 1.38842e-08 DIIS
@RHF iter 9: -435.82096885197080 -4.83169e-12 3.11730e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A -26.377086 2A -26.377064 3A -26.377009
4A -26.376964 5A -11.610624 6A -1.806196
7A -1.681033 8A -1.680951 9A -1.680906
10A -1.011852 11A -0.890322 12A -0.890283
13A -0.890267 14A -0.765145 15A -0.765112
16A -0.712937 17A -0.712895 18A -0.712868
19A -0.685229 20A -0.685191 21A -0.685171
Virtual:
22A 0.067064 23A 0.076218 24A 0.076219
25A 0.076221 26A 0.183294 27A 0.183300
28A 0.188940 29A 0.188944 30A 0.188956
31A 0.264262 32A 0.275747 33A 0.275753
34A 0.275759 35A 0.290977 36A 0.290983
37A 0.290986 38A 0.310501 39A 0.359962
40A 0.360071 41A 0.360136 42A 0.423617
43A 0.423630 44A 0.423650 45A 0.481935
46A 0.481966 47A 0.482047 48A 0.495717
49A 0.526803 50A 0.526830 51A 0.692941
52A 0.692971 53A 0.693023 54A 0.713931
55A 0.884953 56A 0.884989 57A 0.974208
58A 0.974224 59A 0.974256 60A 1.029712
61A 1.029754 62A 1.029831 63A 1.064501
64A 1.064506 65A 1.064509 66A 1.072820
67A 1.072834 68A 1.072841 69A 1.167494
70A 1.167596 71A 1.182466 72A 1.221620
73A 1.221684 74A 1.221737 75A 1.231679
76A 1.231723 77A 1.231764 78A 1.319412
79A 1.319489 80A 1.338787 81A 1.587212
82A 1.587301 83A 1.587360 84A 1.622221
85A 1.622279 86A 1.633970 87A 1.634146
88A 1.634315 89A 1.733206 90A 1.733233
91A 1.733266 92A 1.762810 93A 1.763102
94A 1.763190 95A 1.830790 96A 1.830940
97A 1.831019 98A 2.150614 99A 2.472791
100A 2.586563 101A 2.586665 102A 2.586739
103A 2.657286 104A 2.657287 105A 2.657297
106A 2.793500 107A 2.793561 108A 2.836623
109A 2.836693 110A 2.836743 111A 2.869118
112A 2.869149 113A 2.869164 114A 2.894442
115A 2.894466 116A 2.894537 117A 3.077046
118A 3.077110 119A 3.077178 120A 3.077268
121A 3.113230 122A 3.113352 123A 3.113373
124A 3.137226 125A 3.137320 126A 3.265241
127A 3.354675 128A 3.354803 129A 3.354866
130A 3.358049 131A 3.358136 132A 3.394568
133A 3.394636 134A 3.394718 135A 3.418244
136A 3.558884 137A 3.558942 138A 3.559040
139A 3.692644 140A 3.692677 141A 3.692776
142A 3.811636 143A 3.811759 144A 3.903185
145A 3.903567 146A 3.903649 147A 3.916908
148A 4.094533 149A 4.094580 150A 4.094625
151A 4.205356 152A 4.205476 153A 4.205774
154A 4.464336 155A 4.464382 156A 4.588923
157A 4.604561 158A 4.604886 159A 4.605007
160A 4.798647 161A 4.798751 162A 4.798866
163A 4.800435 164A 4.800506 165A 4.800548
166A 5.660947 167A 5.661238 168A 5.730310
169A 5.730666 170A 5.730847 171A 5.825115
172A 5.825344 173A 5.825636 174A 6.388470
175A 7.294366 176A 7.294407 177A 7.294506
178A 8.845280 179A 8.845356 180A 8.845404
181A 8.887341 182A 8.918506 183A 8.918622
184A 8.918686 185A 8.924482 186A 8.924561
187A 8.943356 188A 9.191453 189A 9.191483
190A 9.191503 191A 9.220327 192A 9.220339
193A 9.237128 194A 9.237254 195A 9.237302
196A 9.289627 197A 9.289839 198A 9.289868
199A 9.317448 200A 9.338829 201A 9.338860
202A 9.338946 203A 9.348370 204A 9.348396
205A 9.401375 206A 9.401390 207A 9.401418
208A 9.512006 209A 9.512062 210A 9.512199
211A 9.587933 212A 9.600906 213A 9.601088
214A 9.601395 215A 9.628139 216A 9.628507
217A 9.628559 218A 9.746718 219A 9.746747
220A 9.746766 221A 9.876498 222A 9.876544
223A 9.876561 224A 10.160736 225A 10.160831
226A 13.937308 227A 15.618179 228A 15.619565
229A 15.620126 230A 18.239111
Final Occupation by Irrep:
A
DOCC [ 21 ]
NA [ 21 ]
NB [ 21 ]
@RHF Final Energy: -435.82096885197080
=> Energetics <=
Nuclear Repulsion Energy = 206.0452582856003403
One-Electron Energy = -1016.9822446903189075
Two-Electron Energy = 375.1160175527477918
Total Energy = -435.8209688519708038
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Multipole Moments:
------------------------------------------------------------------------------------
Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.)
------------------------------------------------------------------------------------
L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye]
Dipole X : 0.0000491 -0.0000000 0.0000491
Dipole Y : 0.0000004 -0.0000000 0.0000004
Dipole Z : 0.0005552 0.0001158 0.0006710
Magnitude : 0.0006728
------------------------------------------------------------------------------------
*** tstop() called on suri at Thu Mar 6 14:07:48 2025
Module time:
user time = 61.30 seconds = 1.02 minutes
system time = 44.25 seconds = 0.74 minutes
total time = 103 seconds = 1.72 minutes
Total time:
user time = 61.30 seconds = 1.02 minutes
system time = 44.25 seconds = 0.74 minutes
total time = 103 seconds = 1.72 minutes
MINTS: Wrapper to libmints.
by Justin Turney
Calculation information:
Number of threads: 1
Number of atoms: 5
Number of AO shells: 70
Number of SO shells: 70
Number of primitives: 150
Number of atomic orbitals: 275
Number of basis functions: 230
Number of irreps: 1
Integral cutoff 1.00e-12
Number of functions per irrep: [ 230 ]
OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
stored in file 35.
Computing two-electron integrals...done
Computed 342745875 non-zero two-electron integrals.
Stored in file 33.
*** tstart() called on suri
*** at Thu Mar 6 14:08:12 2025
Wfn Parameters:
--------------------
Wavefunction = CCSD
Number of irreps = 1
Number of MOs = 230
Number of active MOs = 230
AO-Basis = NONE
Semicanonical = false
Reference = RHF
Print Level = 1
IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A 230 0 21 0 209 0
Transforming integrals...
IWL integrals will be deleted.
(OO|OO)...
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (nn|nn) nbuckets = 11
Constructing frozen core operators
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(OO|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OO|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|OO)...
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|OO)...
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
Frozen core energy = 0.00000000000000
Size of irrep 0 of <ab|cd> integrals: 1908.030 (MW) / 15264.238 (MB)
Total: 1908.030 (MW) / 15264.238 (MB)
Size of irrep 0 of <ia|bc> integrals: 191.716 (MW) / 1533.727 (MB)
Total: 191.716 (MW) / 1533.727 (MB)
Size of irrep 0 of tijab amplitudes: 19.263 (MW) / 154.107 (MB)
Total: 19.263 (MW) / 154.107 (MB)
Traceback (most recent call last):
File "/home/suri/psi4/build/stage/bin/psi4", line 387, in <module>
exec(content)
File "<string>", line 32, in <module>
File "/home/suri/psi4/build/stage/lib/psi4/driver/driver.py", line 525, in energy
wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/suri/psi4/build/stage/lib/psi4/driver/procrouting/proc.py", line 871, in select_ccsd
return func(name, **kwargs)
^^^^^^^^^^^^^^^^^^^^
File "/home/suri/psi4/build/stage/lib/psi4/driver/procrouting/proc.py", line 2912, in run_ccenergy
core.cctransort(ref_wfn)
RuntimeError:
Fatal Error: PSIO_ERROR: 21 (File not opened)
You need to open file 102 before you attempt this operation,
If you're a user, contact developers immediately. This is a bug.
If you're a developer, get yourself some coffee.
Error occurred in file: /home/suri/psi4/psi4/src/psi4/libpsio/error.cc on line: 135
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, char const*, int)
psi::PSIO::wt_toclen(unsigned long, unsigned long)
psi::PSIO::write(unsigned long, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*)
Printing out the relevant lines from the Psithon --> Python processed input file:
F02 -1.0951999426 -0.2369000018 0.6962000132
F03 1.0582000017 -0.2133000046 0.7581999898
F04 0.0390000008 -0.8036999702 -1.0450999737
""")
core.IO.set_default_namespace("")
--> [e_tar, wfn] = energy('ccsd',return_wfn=True)
print('e_tar =', e_tar)
molden(wfn, 'target.molden')
clean()
core.set_global_option("BASIS", "aug-cc-pVTZ")
core.set_global_option("REFERENCE", "rhf")
!----------------------------------------------------------------------------------!
! !
! Fatal Error: PSIO_ERROR: 21 (File not opened) !
! You need to open file 102 before you attempt this operation, !
! If you're a user, contact developers immediately. This is a bug. !
! If you're a developer, get yourself some coffee. !
! Error occurred in file: /home/suri/psi4/psi4/src/psi4/libpsio/error.cc on line: !
! 135 !
! The most recent 5 function calls were: !
! psi::PsiException::PsiException(std::__cxx11::basic_string<char, !
! std::char_traits<char>, std::allocator<char> >, char const*, int) !
! psi::PSIO::wt_toclen(unsigned long, unsigned long) !
! psi::PSIO::write(unsigned long, char const*, char*, unsigned long, !
! psi::psio_address, psi::psio_address*) !
! !
!----------------------------------------------------------------------------------!
Psi4 stopped on: Thursday, 06 March 2025 02:21PM
Psi4 wall time for execution: 0:14:58.13
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.