Skip to content

Commit 6262538

Browse files
langnerlangner
committed
[Psi4] Add Psi4-1.0 unit test logfiles as regressions
1 parent 25cb852 commit 6262538

13 files changed

Lines changed: 41605 additions & 0 deletions

‎Psi4/Psi4-1.0/C_bigbasis.out‎

Lines changed: 331 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,331 @@
1+
-----------------------------------------------------------------------
2+
Psi4: An Open-Source Ab Initio Electronic Structure Package
3+
Psi4 1.0.54 Driver
4+
5+
Git: Rev {master} 8d4cec3 dirty
6+
7+
J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
8+
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
9+
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
10+
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
11+
and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012)
12+
(doi: 10.1002/wcms.93)
13+
14+
Additional Contributions by
15+
A. E. DePrince, U. Bozkaya, A. Yu. Sokolov, D. G. A. Smith, R. Di Remigio,
16+
R. M. Richard, J. F. Gonthier, H. R. McAlexander, M. Saitow, and
17+
B. P. Pritchard
18+
-----------------------------------------------------------------------
19+
20+
21+
Psi4 started on: Tue Aug 2 20:16:59 2016
22+
23+
Process ID: 11678
24+
PSI4DATADIR: /home/eric/opt/apps/python/anaconda2/share/psi4
25+
Memory level set to 256.000 MB
26+
27+
==> Input File <==
28+
29+
--------------------------------------------------------------------------
30+
molecule C_atom {
31+
C 0.0 0.0 0.0
32+
}
33+
34+
set {
35+
basis aug-cc-pVQZ
36+
print_basis true
37+
}
38+
39+
energy('scf')
40+
--------------------------------------------------------------------------
41+
There are an even number of electrons - assuming singlet.
42+
Specify the multiplicity in the molecule input block.
43+
44+
45+
*** tstart() called on copper
46+
*** at Tue Aug 2 20:17:01 2016
47+
48+
49+
---------------------------------------------------------
50+
SCF
51+
by Justin Turney, Rob Parrish, and Andy Simmonett
52+
RHF Reference
53+
1 Threads, 256 MiB Core
54+
---------------------------------------------------------
55+
56+
==> Geometry <==
57+
58+
Molecular point group: d2h
59+
Geometry (in Angstrom), charge = 0, multiplicity = 1:
60+
61+
Center X Y Z Mass
62+
------------ ----------------- ----------------- ----------------- -----------------
63+
C 0.000000000000 0.000000000000 0.000000000000 12.000000000000
64+
65+
Running in d2h symmetry.
66+
67+
Rotational constants: A = ************ B = ************ C = ************ [cm^-1]
68+
Rotational constants: A = ************ B = ************ C = ************ [MHz]
69+
Nuclear repulsion = 0.000000000000000
70+
71+
Charge = 0
72+
Multiplicity = 1
73+
Electrons = 6
74+
Nalpha = 3
75+
Nbeta = 3
76+
77+
==> Algorithm <==
78+
79+
SCF Algorithm Type is DF.
80+
DIIS enabled.
81+
MOM disabled.
82+
Fractional occupation disabled.
83+
Guess Type is CORE.
84+
Energy threshold = 1.00e-06
85+
Density threshold = 1.00e-06
86+
Integral threshold = 0.00e+00
87+
88+
==> Primary Basis <==
89+
90+
Basis Set: AUG-CC-PVQZ
91+
Number of shells: 20
92+
Number of basis function: 80
93+
Number of Cartesian functions: 105
94+
Spherical Harmonics?: true
95+
Max angular momentum: 4
96+
97+
-AO BASIS SET INFORMATION:
98+
Name = AUG-CC-PVQZ
99+
Total number of shells = 20
100+
Number of primitives = 38
101+
Number of AO = 105
102+
Number of SO = 80
103+
Maximum AM = 4
104+
Spherical Harmonics = TRUE
105+
106+
-Contraction Scheme:
107+
Atom Type All Primitives // Shells:
108+
------ ------ --------------------------
109+
1 C 22s 7p 4d 3f 2g // 6s 5p 4d 3f 2g
110+
111+
==> AO Basis Functions <==
112+
113+
[ AUG-CC-PVQZ ]
114+
spherical
115+
****
116+
C 1
117+
S 9 1.00
118+
33980.00000000 0.00009100
119+
5089.00000000 0.00070400
120+
1157.00000000 0.00369300
121+
326.60000000 0.01536000
122+
106.10000000 0.05292900
123+
38.11000000 0.14704300
124+
14.75000000 0.30563100
125+
6.03500000 0.39934500
126+
2.53000000 0.21705100
127+
S 9 1.00
128+
33980.00000000 -0.00001900
129+
5089.00000000 -0.00015100
130+
1157.00000000 -0.00078500
131+
326.60000000 -0.00332400
132+
106.10000000 -0.01151200
133+
38.11000000 -0.03416000
134+
14.75000000 -0.07717300
135+
6.03500000 -0.14149300
136+
2.53000000 -0.11801900
137+
S 1 1.00
138+
0.73550000 1.00000000
139+
S 1 1.00
140+
0.29050000 1.00000000
141+
S 1 1.00
142+
0.11110000 1.00000000
143+
P 3 1.00
144+
34.51000000 0.00537800
145+
7.91500000 0.03613200
146+
2.36800000 0.14249300
147+
P 1 1.00
148+
0.81320000 1.00000000
149+
P 1 1.00
150+
0.28900000 1.00000000
151+
P 1 1.00
152+
0.10070000 1.00000000
153+
D 1 1.00
154+
1.84800000 1.00000000
155+
D 1 1.00
156+
0.64900000 1.00000000
157+
D 1 1.00
158+
0.22800000 1.00000000
159+
F 1 1.00
160+
1.41900000 1.00000000
161+
F 1 1.00
162+
0.48500000 1.00000000
163+
G 1 1.00
164+
1.01100000 1.00000000
165+
S 1 1.00
166+
0.04145000 1.00000000
167+
P 1 1.00
168+
0.03218000 1.00000000
169+
D 1 1.00
170+
0.07660000 1.00000000
171+
F 1 1.00
172+
0.18700000 1.00000000
173+
G 1 1.00
174+
0.42400000 1.00000000
175+
****
176+
177+
==> Pre-Iterations <==
178+
179+
-------------------------------------------------------
180+
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
181+
-------------------------------------------------------
182+
Ag 20 20 0 0 0 0
183+
B1g 8 8 0 0 0 0
184+
B2g 8 8 0 0 0 0
185+
B3g 8 8 0 0 0 0
186+
Au 3 3 0 0 0 0
187+
B1u 11 11 0 0 0 0
188+
B2u 11 11 0 0 0 0
189+
B3u 11 11 0 0 0 0
190+
-------------------------------------------------------
191+
Total 80 80 3 3 3 0
192+
-------------------------------------------------------
193+
194+
==> Integral Setup <==
195+
196+
==> DFJK: Density-Fitted J/K Matrices <==
197+
198+
J tasked: Yes
199+
K tasked: Yes
200+
wK tasked: No
201+
OpenMP threads: 1
202+
Integrals threads: 1
203+
Memory (MB): 183
204+
Algorithm: Core
205+
Integral Cache: NONE
206+
Schwarz Cutoff: 1E-12
207+
Fitting Condition: 1E-12
208+
209+
=> Auxiliary Basis Set <=
210+
211+
Basis Set:
212+
Number of shells: 34
213+
Number of basis function: 142
214+
Number of Cartesian functions: 198
215+
Spherical Harmonics?: true
216+
Max angular momentum: 5
217+
218+
Minimum eigenvalue in the overlap matrix is 4.2846703316E-03.
219+
Using Symmetric Orthogonalization.
220+
SCF Guess: Core (One-Electron) Hamiltonian.
221+
222+
==> Iterations <==
223+
224+
Total Energy Delta E RMS |[F,P]|
225+
226+
Occupation by irrep:
227+
Ag B1g B2g B3g Au B1u B2u B3u
228+
DOCC [ 2, 0, 0, 0, 0, 0, 0, 1 ]
229+
230+
@DF-RHF iter 1: -32.62495550587650 -3.26250e+01 1.34669e-01
231+
Occupation by irrep:
232+
Ag B1g B2g B3g Au B1u B2u B3u
233+
DOCC [ 2, 0, 0, 0, 0, 1, 0, 0 ]
234+
235+
@DF-RHF iter 2: -34.66464042162661 -2.03968e+00 3.34052e-02 DIIS
236+
@DF-RHF iter 3: -37.32939194977564 -2.66475e+00 2.11570e-02 DIIS
237+
@DF-RHF iter 4: -37.56384964785167 -2.34458e-01 6.95570e-03 DIIS
238+
@DF-RHF iter 5: -37.60369139085490 -3.98417e-02 8.77964e-04 DIIS
239+
@DF-RHF iter 6: -37.60447799334908 -7.86602e-04 2.51547e-04 DIIS
240+
@DF-RHF iter 7: -37.60453984097131 -6.18476e-05 2.68647e-05 DIIS
241+
@DF-RHF iter 8: -37.60454053825665 -6.97285e-07 9.13684e-07 DIIS
242+
243+
==> Post-Iterations <==
244+
245+
Orbital Energies (a.u.)
246+
-----------------------
247+
248+
Doubly Occupied:
249+
250+
1Ag -11.364979 2Ag -0.725626 1B1u -0.358428
251+
252+
Virtual:
253+
254+
1B2u 0.018860 1B3u 0.018860 3Ag 0.083436
255+
2B1u 0.089885 2B2u 0.108246 2B3u 0.108246
256+
1B1g 0.232374 4Ag 0.232374 1B2g 0.241669
257+
1B3g 0.241669 5Ag 0.245453 3B1u 0.445365
258+
3B3u 0.463999 3B2u 0.463999 6Ag 0.503329
259+
4B2u 0.744182 4B3u 0.744182 1Au 0.762332
260+
4B1u 0.762332 5B3u 0.773657 5B2u 0.773657
261+
2B1g 0.775699 7Ag 0.775699 5B1u 0.777519
262+
2B2g 0.791275 2B3g 0.791275 8Ag 0.798599
263+
6B3u 1.591487 6B2u 1.591487 6B1u 1.608735
264+
3B1g 2.090095 9Ag 2.090095 10Ag 2.107596
265+
3B3g 2.118528 3B2g 2.118528 11Ag 2.138890
266+
4B1g 2.138890 4B2g 2.151122 4B3g 2.151122
267+
12Ag 2.155201 13Ag 2.197559 5B1g 2.197559
268+
5B2g 2.232055 5B3g 2.232055 7B2u 2.245270
269+
7B3u 2.245270 14Ag 2.245364 7B1u 2.283346
270+
2Au 2.283346 8B3u 2.306921 8B2u 2.306921
271+
8B1u 2.314930 9B3u 5.767340 9B2u 5.767340
272+
9B1u 5.814567 6B1g 5.874551 15Ag 5.874551
273+
6B3g 5.922428 6B2g 5.922428 16Ag 5.956499
274+
7B1g 5.956499 7B3g 5.976890 7B2g 5.976890
275+
17Ag 5.983677 18Ag 6.330415 8B1g 6.330415
276+
8B3g 6.386142 8B2g 6.386142 19Ag 6.405091
277+
10B2u 6.419815 10B3u 6.419815 10B1u 6.475268
278+
3Au 6.475268 11B2u 6.509236 11B3u 6.509236
279+
11B1u 6.520721 20Ag 20.422627
280+
281+
Final Occupation by Irrep:
282+
Ag B1g B2g B3g Au B1u B2u B3u
283+
DOCC [ 2, 0, 0, 0, 0, 1, 0, 0 ]
284+
285+
Energy converged.
286+
287+
@DF-RHF Final Energy: -37.60454053825665
288+
289+
=> Energetics <=
290+
291+
Nuclear Repulsion Energy = 0.0000000000000000
292+
One-Electron Energy = -50.3109667223406944
293+
Two-Electron Energy = 12.7064261840840427
294+
DFT Exchange-Correlation Energy = 0.0000000000000000
295+
Empirical Dispersion Energy = 0.0000000000000000
296+
PCM Polarization Energy = 0.0000000000000000
297+
EFP Energy = 0.0000000000000000
298+
Total Energy = -37.6045405382566500
299+
300+
301+
Saving occupied orbitals to File 180.
302+
303+
*** tstop() called on copper at Tue Aug 2 20:17:01 2016
304+
Module time:
305+
user time = 0.35 seconds = 0.01 minutes
306+
system time = 0.01 seconds = 0.00 minutes
307+
total time = 0 seconds = 0.00 minutes
308+
Total time:
309+
user time = 0.35 seconds = 0.01 minutes
310+
system time = 0.01 seconds = 0.00 minutes
311+
total time = 0 seconds = 0.00 minutes
312+
313+
314+
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
315+
316+
Properties computed using the SCF density matrix
317+
318+
Nuclear Dipole Moment: (a.u.)
319+
X: 0.0000 Y: 0.0000 Z: 0.0000
320+
321+
Electronic Dipole Moment: (a.u.)
322+
X: 0.0000 Y: 0.0000 Z: 0.0000
323+
324+
Dipole Moment: (a.u.)
325+
X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000
326+
327+
Dipole Moment: (Debye)
328+
X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000
329+
330+
331+
*** Psi4 exiting successfully. Buy a developer a beer!

0 commit comments

Comments
 (0)