source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_ph3hfsultrafine631gscs.out

Candidate_v1.7.1 stable v1.7.1
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: 10.7 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@n82
7 Start Time: Sun Jan 9 18:53:49 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
18 IntCoorGen: generated 9 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 6 coordinates
22 found 4 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 9 3
33 Maximum orthogonalization residual = 1.97407
34 Minimum orthogonalization residual = 0.281664
35 docc = [ 7 2 ]
36 nbasis = 12
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 26045 bytes
45 integral cache = 31972707 bytes
46 nuclear repulsion energy = 17.7386864920
47
48 3634 integrals
49 iter 1 energy = -338.3061230253 delta = 6.59456e-01
50 3622 integrals
51 iter 2 energy = -338.6299941402 delta = 1.83043e-01
52 3634 integrals
53 iter 3 energy = -338.6346370836 delta = 2.15907e-02
54 3630 integrals
55 iter 4 energy = -338.6350035244 delta = 8.43785e-03
56 3634 integrals
57 iter 5 energy = -338.6350163964 delta = 1.31845e-03
58 3632 integrals
59 iter 6 energy = -338.6350165986 delta = 1.95700e-04
60 3634 integrals
61 iter 7 energy = -338.6350166219 delta = 5.43256e-06
62
63 HOMO is 7 A' = -0.292269
64 LUMO is 3 A" = 0.487395
65
66 total scf energy = -338.6350166219
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 18
71 Using symmetric orthogonalization.
72 n(basis): 18 7
73 Maximum orthogonalization residual = 4.83858
74 Minimum orthogonalization residual = 0.0117473
75 The number of electrons in the projected density = 17.9733
76
77 docc = [ 7 2 ]
78 nbasis = 25
79
80 Molecular formula H3P
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = dft_ph3hfsultrafine631gscs
85 restart_file = dft_ph3hfsultrafine631gscs.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 145098 bytes
100 integral cache = 31849702 bytes
101 nuclear repulsion energy = 17.7386864920
102
103 52301 integrals
104 Total integration points = 7026
105 Integrated electron density error = 0.000037705762
106 iter 1 energy = -340.3157985090 delta = 3.00211e-01
107 52318 integrals
108 Total integration points = 18470
109 Integrated electron density error = 0.000018879312
110 iter 2 energy = -340.4987940755 delta = 8.81208e-02
111 52293 integrals
112 Total integration points = 18470
113 Integrated electron density error = 0.000011483563
114 iter 3 energy = -340.5068924087 delta = 3.24350e-02
115 52225 integrals
116 Total integration points = 18470
117 Integrated electron density error = 0.000013495315
118 iter 4 energy = -340.5129881950 delta = 1.41388e-02
119 52318 integrals
120 Total integration points = 39232
121 Integrated electron density error = 0.000001604919
122 iter 5 energy = -340.5134454472 delta = 3.21300e-03
123 52237 integrals
124 Total integration points = 39232
125 Integrated electron density error = 0.000001568720
126 iter 6 energy = -340.5134843344 delta = 6.97306e-04
127 52318 integrals
128 Total integration points = 178638
129 Integrated electron density error = -0.000000001493
130 iter 7 energy = -340.5134830004 delta = 2.16835e-05
131 52267 integrals
132 Total integration points = 178638
133 Integrated electron density error = -0.000000001493
134 iter 8 energy = -340.5134830033 delta = 5.74325e-06
135 52318 integrals
136 Total integration points = 447358
137 Integrated electron density error = 0.000000000250
138 iter 9 energy = -340.5134830084 delta = 1.29583e-06
139 52293 integrals
140 Total integration points = 447358
141 Integrated electron density error = 0.000000000249
142 iter 10 energy = -340.5134830084 delta = 3.63447e-07
143 52318 integrals
144 Total integration points = 447358
145 Integrated electron density error = 0.000000000250
146 iter 11 energy = -340.5134830084 delta = 4.83351e-08
147 52310 integrals
148 Total integration points = 447358
149 Integrated electron density error = 0.000000000251
150 iter 12 energy = -340.5134830084 delta = 2.27264e-08
151
152 HOMO is 7 A' = -0.188804
153 LUMO is 3 A" = 0.050192
154
155 total scf energy = -340.5134830084
156
157 SCF::compute: gradient accuracy = 1.0000000e-06
158
159 Total integration points = 447358
160 Integrated electron density error = -0.000000000113
161 Total Gradient:
162 1 P -0.0000840722 -0.0421671644 -0.0000000000
163 2 H 0.0086192414 0.0140439800 -0.0148962299
164 3 H 0.0086192414 0.0140439800 0.0148962299
165 4 H -0.0171544105 0.0140792044 0.0000000000
166Value of the MolecularEnergy: -340.5134830084
167
168
169 Gradient of the MolecularEnergy:
170 1 -0.0259946151
171 2 0.0000198166
172 3 -0.0284128434
173 4 -0.0000196269
174
175 Closed Shell Kohn-Sham (CLKS) Parameters:
176 Function Parameters:
177 value_accuracy = 4.433780e-09 (1.000000e-08) (computed)
178 gradient_accuracy = 4.433780e-07 (1.000000e-06) (computed)
179 hessian_accuracy = 0.000000e+00 (1.000000e-04)
180
181 Molecular Coordinates:
182 IntMolecularCoor Parameters:
183 update_bmat = no
184 scale_bonds = 1.0000000000
185 scale_bends = 1.0000000000
186 scale_tors = 1.0000000000
187 scale_outs = 1.0000000000
188 symmetry_tolerance = 1.000000e-05
189 simple_tolerance = 1.000000e-03
190 coordinate_tolerance = 1.000000e-07
191 have_fixed_values = 0
192 max_update_steps = 100
193 max_update_disp = 0.500000
194 have_fixed_values = 0
195
196 Molecular formula: H3P
197 molecule<Molecule>: (
198 symmetry = cs
199 unit = "angstrom"
200 { n atoms geometry }={
201 1 P [ -0.0041000000 0.5472000000 0.0000000000]
202 2 H [ -0.6045000000 -0.1814000000 1.0377000000]
203 3 H [ -0.6045000000 -0.1814000000 -1.0377000000]
204 4 H [ 1.1930000000 -0.1844000000 0.0000000000]
205 }
206 )
207 Atomic Masses:
208 30.97376 1.00783 1.00783 1.00783
209
210 Bonds:
211 STRE s1 1.40291 1 2 P-H
212 STRE s2 1.40291 1 3 P-H
213 STRE s3 1.40296 1 4 P-H
214 Bends:
215 BEND b1 95.40769 2 1 3 H-P-H
216 BEND b2 95.41371 2 1 4 H-P-H
217 BEND b3 95.41371 3 1 4 H-P-H
218 Out of Plane:
219 OUT o1 81.94485 2 1 3 4 H-P-H-H
220 OUT o2 -81.94485 3 1 2 4 H-P-H-H
221 OUT o3 81.94082 4 1 2 3 H-P-H-H
222
223 SymmMolecularCoor Parameters:
224 change_coordinates = no
225 transform_hessian = yes
226 max_kappa2 = 10.000000
227
228 GaussianBasisSet:
229 nbasis = 25
230 nshell = 11
231 nprim = 29
232 name = "6-31G*"
233 Natural Population Analysis:
234 n atom charge ne(S) ne(P) ne(D)
235 1 P -0.114819 5.569009 9.518487 0.027324
236 2 H 0.038272 0.961728
237 3 H 0.038272 0.961728
238 4 H 0.038276 0.961724
239
240 SCF Parameters:
241 maxiter = 40
242 density_reset_frequency = 10
243 level_shift = 0.000000
244
245 CLSCF Parameters:
246 charge = 0.0000000000
247 ndocc = 9
248 docc = [ 7 2 ]
249
250 Functional:
251 Standard Density Functional: HFS
252 Sum of Functionals:
253 +1.0000000000000000
254 Object of type SlaterXFunctional
255 Integrator:
256 RadialAngularIntegrator:
257 Pruned ultrafine grid employed
258 The following keywords in "dft_ph3hfsultrafine631gscs.in" were ignored:
259 mpqc:mole:guess_wavefunction:multiplicity
260 mpqc:mole:multiplicity
261
262 CPU Wall
263mpqc: 31.85 31.88
264 NAO: 0.02 0.01
265 calc: 31.73 31.75
266 compute gradient: 10.89 10.89
267 nuc rep: 0.00 0.00
268 one electron gradient: 0.02 0.01
269 overlap gradient: 0.00 0.00
270 two electron gradient: 10.87 10.87
271 grad: 10.87 10.87
272 integrate: 10.62 10.62
273 two-body: 0.13 0.14
274 contribution: 0.07 0.07
275 start thread: 0.07 0.07
276 stop thread: 0.00 0.00
277 setup: 0.06 0.06
278 vector: 20.84 20.86
279 density: 0.00 0.00
280 evals: 0.01 0.00
281 extrap: 0.01 0.01
282 fock: 20.69 20.71
283 accum: 0.00 0.00
284 init pmax: 0.00 0.00
285 integrate: 20.50 20.51
286 local data: 0.00 0.00
287 setup: 0.01 0.01
288 start thread: 0.16 0.16
289 stop thread: 0.00 0.00
290 sum: 0.00 0.00
291 symm: 0.01 0.01
292 input: 0.10 0.11
293 vector: 0.03 0.03
294 density: 0.00 0.00
295 evals: 0.00 0.00
296 extrap: 0.01 0.00
297 fock: 0.01 0.02
298 accum: 0.00 0.00
299 ao_gmat: 0.00 0.01
300 start thread: 0.00 0.01
301 stop thread: 0.00 0.00
302 init pmax: 0.00 0.00
303 local data: 0.00 0.00
304 setup: 0.00 0.00
305 sum: 0.00 0.00
306 symm: 0.01 0.00
307
308 End Time: Sun Jan 9 18:54:20 2005
309
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