source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_nh3hfs631gsauto.out

Candidate_v1.6.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 10.3 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n101
7 Start Time: Sun Jan 9 18:51:33 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17 Molecule: setting point group to cs
18
19 IntCoorGen: generated 9 coordinates.
20 Forming optimization coordinates:
21 SymmMolecularCoor::form_variable_coordinates()
22 expected 6 coordinates
23 found 4 variable coordinates
24 found 0 constant coordinates
25 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
26 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
27
28 CLSCF::init: total charge = 0
29
30 Starting from core Hamiltonian guess
31
32 Using symmetric orthogonalization.
33 n(basis): 6 2
34 Maximum orthogonalization residual = 2.1965
35 Minimum orthogonalization residual = 0.261971
36 docc = [ 4 1 ]
37 nbasis = 8
38
39 CLSCF::init: total charge = 0
40
41 Projecting guess wavefunction into the present basis set
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 20487 bytes
46 integral cache = 31978937 bytes
47 nuclear repulsion energy = 12.0685504881
48
49 802 integrals
50 iter 1 energy = -55.1978447824 delta = 5.97401e-01
51 802 integrals
52 iter 2 energy = -55.4391991076 delta = 1.88653e-01
53 802 integrals
54 iter 3 energy = -55.4516684894 delta = 4.72944e-02
55 802 integrals
56 iter 4 energy = -55.4526192503 delta = 1.69268e-02
57 802 integrals
58 iter 5 energy = -55.4526577029 delta = 3.50581e-03
59 802 integrals
60 iter 6 energy = -55.4526600361 delta = 9.71130e-04
61 802 integrals
62 iter 7 energy = -55.4526600368 delta = 1.41636e-05
63
64 HOMO is 4 A' = -0.352147
65 LUMO is 5 A' = 0.650176
66
67 total scf energy = -55.4526600368
68
69 Projecting the guess density.
70
71 The number of electrons in the guess density = 10
72 Using symmetric orthogonalization.
73 n(basis): 15 6
74 Maximum orthogonalization residual = 5.26921
75 Minimum orthogonalization residual = 0.0218217
76 The number of electrons in the projected density = 9.9762
77
78 docc = [ 4 1 ]
79 nbasis = 21
80
81 Molecular formula H3N
82
83 MPQC options:
84 matrixkit = <ReplSCMatrixKit>
85 filename = dft_nh3hfs631gsauto
86 restart_file = dft_nh3hfs631gsauto.ckpt
87 restart = no
88 checkpoint = no
89 savestate = no
90 do_energy = yes
91 do_gradient = yes
92 optimize = no
93 write_pdb = no
94 print_mole = yes
95 print_timings = yes
96
97
98 SCF::compute: energy accuracy = 1.0000000e-08
99
100 integral intermediate storage = 127607 bytes
101 integral cache = 31868697 bytes
102 nuclear repulsion energy = 12.0685504881
103
104 26782 integrals
105 Total integration points = 5392
106 Integrated electron density error = -0.000314006674
107 iter 1 energy = -55.3091173322 delta = 1.79399e-01
108 26782 integrals
109 Total integration points = 15032
110 Integrated electron density error = -0.000020551186
111 iter 2 energy = -55.4131813774 delta = 5.31193e-02
112 26782 integrals
113 Total integration points = 15032
114 Integrated electron density error = -0.000017959621
115 iter 3 energy = -55.4033417096 delta = 2.72745e-02
116 26782 integrals
117 Total integration points = 15032
118 Integrated electron density error = -0.000018387462
119 iter 4 energy = -55.4332530526 delta = 1.57063e-02
120 26782 integrals
121 Total integration points = 32720
122 Integrated electron density error = -0.000004795713
123 iter 5 energy = -55.4334524868 delta = 2.00294e-03
124 26782 integrals
125 Total integration points = 32720
126 Integrated electron density error = -0.000004797711
127 iter 6 energy = -55.4334567053 delta = 2.60438e-04
128 26782 integrals
129 Total integration points = 61252
130 Integrated electron density error = -0.000000000331
131 iter 7 energy = -55.4334571213 delta = 1.71818e-05
132 26782 integrals
133 Total integration points = 61252
134 Integrated electron density error = -0.000000000332
135 iter 8 energy = -55.4334571217 delta = 2.36880e-06
136 26782 integrals
137 Total integration points = 61252
138 Integrated electron density error = -0.000000000338
139 iter 9 energy = -55.4334571217 delta = 2.12362e-07
140 26782 integrals
141 Total integration points = 61252
142 Integrated electron density error = -0.000000000338
143 iter 10 energy = -55.4334571217 delta = 1.95657e-08
144
145 HOMO is 4 A' = -0.146781
146 LUMO is 5 A' = 0.096752
147
148 total scf energy = -55.4334571217
149
150 SCF::compute: gradient accuracy = 1.0000000e-06
151
152 Total integration points = 61252
153 Integrated electron density error = -0.000000000127
154 Total Gradient:
155 1 N -0.0000791641 -0.0349442337 -0.0000000000
156 2 H 0.0149092551 0.0116339622 -0.0257859933
157 3 H 0.0149092551 0.0116339622 0.0257859933
158 4 H -0.0297393461 0.0116763093 0.0000000000
159Value of the MolecularEnergy: -55.4334571217
160
161
162 Gradient of the MolecularEnergy:
163 1 -0.0128014044
164 2 0.0000233263
165 3 -0.0538697531
166 4 0.0000001700
167
168 Closed Shell Kohn-Sham (CLKS) Parameters:
169 Function Parameters:
170 value_accuracy = 5.403516e-09 (1.000000e-08) (computed)
171 gradient_accuracy = 5.403516e-07 (1.000000e-06) (computed)
172 hessian_accuracy = 0.000000e+00 (1.000000e-04)
173
174 Molecular Coordinates:
175 IntMolecularCoor Parameters:
176 update_bmat = no
177 scale_bonds = 1.0000000000
178 scale_bends = 1.0000000000
179 scale_tors = 1.0000000000
180 scale_outs = 1.0000000000
181 symmetry_tolerance = 1.000000e-05
182 simple_tolerance = 1.000000e-03
183 coordinate_tolerance = 1.000000e-07
184 have_fixed_values = 0
185 max_update_steps = 100
186 max_update_disp = 0.500000
187 have_fixed_values = 0
188
189 Molecular formula: H3N
190 molecule<Molecule>: (
191 symmetry = cs
192 unit = "angstrom"
193 { n atoms geometry }={
194 1 N [ 0.0000768260 0.0657527535 -0.0000000000]
195 2 H [ -0.4661652212 -0.3039371567 0.8068357296]
196 3 H [ -0.4661652212 -0.3039371567 -0.8068357296]
197 4 H [ 0.9312629953 -0.3057174713 0.0000000000]
198 }
199 )
200 Atomic Masses:
201 14.00307 1.00783 1.00783 1.00783
202
203 Bonds:
204 STRE s1 1.00251 1 2 N-H
205 STRE s2 1.00251 1 3 N-H
206 STRE s3 1.00255 1 4 N-H
207 Bends:
208 BEND b1 107.18415 2 1 3 H-N-H
209 BEND b2 107.17750 2 1 4 H-N-H
210 BEND b3 107.17750 3 1 4 H-N-H
211 Out of Plane:
212 OUT o1 60.15594 2 1 3 4 H-N-H-H
213 OUT o2 -60.15594 3 1 2 4 H-N-H-H
214 OUT o3 60.15952 4 1 2 3 H-N-H-H
215
216 SymmMolecularCoor Parameters:
217 change_coordinates = no
218 transform_hessian = yes
219 max_kappa2 = 10.000000
220
221 GaussianBasisSet:
222 nbasis = 21
223 nshell = 10
224 nprim = 23
225 name = "6-31G*"
226 Natural Population Analysis:
227 n atom charge ne(S) ne(P) ne(D)
228 1 N -1.146688 3.500123 4.638081 0.008484
229 2 H 0.382230 0.617770
230 3 H 0.382230 0.617770
231 4 H 0.382228 0.617772
232
233 SCF Parameters:
234 maxiter = 40
235 density_reset_frequency = 10
236 level_shift = 0.000000
237
238 CLSCF Parameters:
239 charge = 0.0000000000
240 ndocc = 5
241 docc = [ 4 1 ]
242
243 Functional:
244 Standard Density Functional: HFS
245 Sum of Functionals:
246 +1.0000000000000000
247 Object of type SlaterXFunctional
248 Integrator:
249 RadialAngularIntegrator:
250 Pruned fine grid employed
251 The following keywords in "dft_nh3hfs631gsauto.in" were ignored:
252 mpqc:mole:guess_wavefunction:multiplicity
253 mpqc:mole:multiplicity
254
255 CPU Wall
256mpqc: 4.32 4.33
257 NAO: 0.01 0.01
258 calc: 4.23 4.23
259 compute gradient: 1.47 1.48
260 nuc rep: 0.00 0.00
261 one electron gradient: 0.01 0.01
262 overlap gradient: 0.00 0.00
263 two electron gradient: 1.46 1.47
264 grad: 1.46 1.47
265 integrate: 1.35 1.34
266 two-body: 0.04 0.04
267 contribution: 0.03 0.03
268 start thread: 0.03 0.03
269 stop thread: 0.00 0.00
270 setup: 0.01 0.01
271 vector: 2.75 2.75
272 density: 0.00 0.00
273 evals: 0.00 0.00
274 extrap: 0.00 0.01
275 fock: 2.67 2.65
276 accum: 0.00 0.00
277 init pmax: 0.00 0.00
278 integrate: 2.58 2.59
279 local data: 0.00 0.00
280 setup: 0.03 0.01
281 start thread: 0.03 0.03
282 stop thread: 0.00 0.00
283 sum: 0.00 0.00
284 symm: 0.00 0.01
285 input: 0.08 0.09
286 vector: 0.02 0.02
287 density: 0.00 0.00
288 evals: 0.01 0.00
289 extrap: 0.00 0.00
290 fock: 0.00 0.01
291 accum: 0.00 0.00
292 ao_gmat: 0.00 0.00
293 start thread: 0.00 0.00
294 stop thread: 0.00 0.00
295 init pmax: 0.00 0.00
296 local data: 0.00 0.00
297 setup: 0.00 0.00
298 sum: 0.00 0.00
299 symm: 0.00 0.00
300
301 End Time: Sun Jan 9 18:51:38 2005
302
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