source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_dh2upbe6311gssd2h.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: 8.8 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sun Apr 7 06:25:31 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 WARNING: two unbound groups of atoms
15 consider using extra_bonds input
16
17 adding bond between 1 and 2
18
19 IntCoorGen: generated 1 coordinates.
20 Forming optimization coordinates:
21 SymmMolecularCoor::form_variable_coordinates()
22 expected 0 coordinates
23 found 1 variable coordinates
24 found 0 constant coordinates
25 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
26 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
27
28 USCF::init: total charge = 0
29
30 Starting from core Hamiltonian guess
31
32 Using symmetric orthogonalization.
33 n(SO): 1 0 0 0 0 1 0 0
34 Maximum orthogonalization residual = 1
35 Minimum orthogonalization residual = 1
36 alpha = [ 1 0 0 0 0 1 0 0 ]
37 beta = [ 0 0 0 0 0 0 0 0 ]
38
39 USCF::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 nuclear repulsion energy = 0.0264588624
46
47 iter 1 energy = -0.9331636991 delta = 8.16497e-01
48
49 <S^2>exact = 2.000000
50 <S^2> = 2.000000
51
52 total scf energy = -0.9331636991
53
54 Projecting the guess density.
55
56 The number of electrons in the guess density = 2
57 Using symmetric orthogonalization.
58 n(SO): 4 0 1 1 0 4 1 1
59 Maximum orthogonalization residual = 2.26144
60 Minimum orthogonalization residual = 0.109211
61 The number of electrons in the projected density = 1.99895
62
63 Projecting the guess density.
64
65 The number of electrons in the guess density = 0
66 The number of electrons in the projected density = 0
67
68 alpha = [ 1 0 0 0 0 1 0 0 ]
69 beta = [ 0 0 0 0 0 0 0 0 ]
70
71 Molecular formula H2
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = uscf_dh2upbe6311gssd2h
76 restart_file = uscf_dh2upbe6311gssd2h.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87 SCF::compute: energy accuracy = 1.0000000e-08
88
89 Initializing ShellExtent
90 nshell = 8
91 ncell = 102675
92 ave nsh/cell = 0.724899
93 max nsh/cell = 4
94 nuclear repulsion energy = 0.0264588624
95
96 Total integration points = 2686
97 Integrated electron density error = -0.000003912326
98 iter 1 energy = -0.9396484347 delta = 6.84658e-02
99 Total integration points = 2686
100 Integrated electron density error = -0.000008544303
101 iter 2 energy = -0.9973245168 delta = 2.88347e-02
102 Total integration points = 7430
103 Integrated electron density error = -0.000000481867
104 iter 3 energy = -0.9991313247 delta = 7.91323e-03
105 Total integration points = 7430
106 Integrated electron density error = -0.000000477292
107 iter 4 energy = -0.9992257334 delta = 1.94701e-03
108 Total integration points = 16162
109 Integrated electron density error = 0.000002004113
110 iter 5 energy = -0.9992363853 delta = 6.47290e-04
111 Total integration points = 16162
112 Integrated electron density error = 0.000002017581
113 iter 6 energy = -0.9992375807 delta = 2.12938e-04
114 Total integration points = 30362
115 Integrated electron density error = -0.000000418585
116 iter 7 energy = -0.9992375130 delta = 7.11087e-05
117 Total integration points = 30362
118 Integrated electron density error = -0.000000418197
119 iter 8 energy = -0.9992375281 delta = 2.36301e-05
120 Total integration points = 30362
121 Integrated electron density error = -0.000000417987
122 iter 9 energy = -0.9992375298 delta = 7.97879e-06
123 Total integration points = 30362
124 Integrated electron density error = -0.000000418002
125 iter 10 energy = -0.9992375300 delta = 2.75976e-06
126 Total integration points = 30362
127 Integrated electron density error = -0.000000418008
128 iter 11 energy = -0.9992375301 delta = 9.29340e-07
129 Total integration points = 30362
130 Integrated electron density error = -0.000000418010
131 iter 12 energy = -0.9992375301 delta = 3.12265e-07
132 Total integration points = 30362
133 Integrated electron density error = -0.000000418009
134 iter 13 energy = -0.9992375301 delta = 1.05047e-07
135 Total integration points = 30362
136 Integrated electron density error = -0.000000418009
137 iter 14 energy = -0.9992375301 delta = 3.53141e-08
138 Total integration points = 30362
139 Integrated electron density error = -0.000000418008
140 iter 15 energy = -0.9992375301 delta = 1.18793e-08
141
142 <S^2>exact = 2.000000
143 <S^2> = 2.000000
144
145 total scf energy = -0.9992375301
146
147 SCF::compute: gradient accuracy = 1.0000000e-06
148
149 Initializing ShellExtent
150 nshell = 8
151 ncell = 102675
152 ave nsh/cell = 0.724899
153 max nsh/cell = 4
154 Total integration points = 30362
155 Integrated electron density error = -0.000000419174
156 Total Gradient:
157 1 H -0.0000000000 -0.0000000000 -0.0000000111
158 2 H 0.0000000000 0.0000000000 0.0000000111
159
160 Value of the MolecularEnergy: -0.9992375301
161
162
163 Gradient of the MolecularEnergy:
164 1 -0.0000000111
165
166 Unrestricted Kohn-Sham (UKS) Parameters:
167 Function Parameters:
168 value_accuracy = 3.996282e-09 (1.000000e-08) (computed)
169 gradient_accuracy = 3.996282e-07 (1.000000e-06) (computed)
170 hessian_accuracy = 0.000000e+00 (1.000000e-04)
171
172 Molecular Coordinates:
173 IntMolecularCoor Parameters:
174 update_bmat = no
175 scale_bonds = 1.0000000000
176 scale_bends = 1.0000000000
177 scale_tors = 1.0000000000
178 scale_outs = 1.0000000000
179 symmetry_tolerance = 1.000000e-05
180 simple_tolerance = 1.000000e-03
181 coordinate_tolerance = 1.000000e-07
182 have_fixed_values = 0
183 max_update_steps = 100
184 max_update_disp = 0.500000
185 have_fixed_values = 0
186
187 Molecular formula: H2
188 molecule<Molecule>: (
189 symmetry = d2h
190 unit = "angstrom"
191 { n atoms geometry }={
192 1 H [ 0.0000000000 0.0000000000 10.0000000000]
193 2 H [ 0.0000000000 0.0000000000 -10.0000000000]
194 }
195 )
196 Atomic Masses:
197 1.00783 1.00783
198
199 Bonds:
200 STRE s1 19.99999 1 2 H-H
201
202 SymmMolecularCoor Parameters:
203 change_coordinates = no
204 transform_hessian = yes
205 max_kappa2 = 10.000000
206
207 GaussianBasisSet:
208 nbasis = 12
209 nshell = 8
210 nprim = 12
211 name = "6-311G**"
212 Natural Population Analysis:
213 n atom charge ne(S) ne(P)
214 1 H 0.000000 1.000000 -0.000000
215 2 H 0.000000 1.000000 -0.000000
216
217 SCF Parameters:
218 maxiter = 100
219 density_reset_frequency = 10
220 level_shift = 0.250000
221
222 UnrestrictedSCF Parameters:
223 charge = 0.0000000000
224 nalpha = 2
225 nbeta = 0
226 alpha = [ 1 0 0 0 0 1 0 0 ]
227 beta = [ 0 0 0 0 0 0 0 0 ]
228
229 Functional:
230 Standard Density Functional: PBE
231 Sum of Functionals:
232 +1.0000000000000000
233 Object of type PBEXFunctional
234 +1.0000000000000000
235 Object of type PBECFunctional
236 Integrator:
237 RadialAngularIntegrator:
238 Pruned fine grid employed
239 CPU Wall
240mpqc: 8.75 9.98
241 NAO: 0.01 0.01
242 calc: 8.55 9.79
243 compute gradient: 0.96 1.05
244 nuc rep: 0.00 0.00
245 one electron gradient: 0.01 0.01
246 overlap gradient: 0.00 0.01
247 two electron gradient: 0.95 1.03
248 grad: 0.95 1.03
249 integrate: 0.72 0.81
250 two-body: 0.01 0.01
251 vector: 7.59 8.74
252 density: 0.01 0.01
253 evals: 0.02 0.03
254 extrap: 0.05 0.05
255 fock: 7.27 8.43
256 integrate: 6.89 8.04
257 start thread: 0.02 0.01
258 stop thread: 0.00 0.00
259 input: 0.19 0.18
260 vector: 0.02 0.01
261 density: 0.00 0.00
262 evals: 0.00 0.00
263 extrap: 0.00 0.00
264 fock: 0.02 0.01
265 start thread: 0.00 0.00
266 stop thread: 0.00 0.00
267
268 End Time: Sun Apr 7 06:25:41 2002
269
Note: See TracBrowser for help on using the repository browser.