source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_h2hfs631gsauto.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: 8.3 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n66
7 Start Time: Sun Jan 9 18:52:22 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 d2h
18 WARNING: two unbound groups of atoms
19 consider using extra_bonds input
20
21 adding bond between 1 and 2
22
23 IntCoorGen: generated 1 coordinates.
24 Forming optimization coordinates:
25 SymmMolecularCoor::form_variable_coordinates()
26 expected 0 coordinates
27 found 1 variable coordinates
28 found 0 constant coordinates
29 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
30 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
31
32 CLSCF::init: total charge = 0
33
34 Starting from core Hamiltonian guess
35
36 Using symmetric orthogonalization.
37 n(basis): 1 0 0 0 0 1 0 0
38 Maximum orthogonalization residual = 1.66644
39 Minimum orthogonalization residual = 0.333559
40 docc = [ 1 0 0 0 0 0 0 0 ]
41 nbasis = 2
42
43 CLSCF::init: total charge = 0
44
45 Projecting guess wavefunction into the present basis set
46
47 SCF::compute: energy accuracy = 1.0000000e-06
48
49 integral intermediate storage = 2107 bytes
50 integral cache = 31997845 bytes
51 nuclear repulsion energy = 0.7249326630
52
53 4 integrals
54 iter 1 energy = -1.1171952289 delta = 6.92914e-01
55 4 integrals
56 iter 2 energy = -1.1171952289 delta = 0.00000e+00
57
58 HOMO is 1 Ag = -0.582729
59 LUMO is 1 B1u = 0.681615
60
61 total scf energy = -1.1171952289
62
63 Projecting the guess density.
64
65 The number of electrons in the guess density = 2
66 Using symmetric orthogonalization.
67 n(basis): 2 0 0 0 0 2 0 0
68 Maximum orthogonalization residual = 2.84834
69 Minimum orthogonalization residual = 0.0941708
70 The number of electrons in the projected density = 1.9994
71
72 docc = [ 1 0 0 0 0 0 0 0 ]
73 nbasis = 4
74
75 Molecular formula H2
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = dft_h2hfs631gsauto
80 restart_file = dft_h2hfs631gsauto.ckpt
81 restart = no
82 checkpoint = no
83 savestate = no
84 do_energy = yes
85 do_gradient = yes
86 optimize = no
87 write_pdb = no
88 print_mole = yes
89 print_timings = yes
90
91
92 SCF::compute: energy accuracy = 1.0000000e-08
93
94 integral intermediate storage = 3698 bytes
95 integral cache = 31996142 bytes
96 nuclear repulsion energy = 0.7249326630
97
98 31 integrals
99 Total integration points = 2686
100 Integrated electron density error = -0.000001104461
101 iter 1 energy = -1.0320636734 delta = 2.08256e-01
102 31 integrals
103 Total integration points = 7430
104 Integrated electron density error = 0.000004156597
105 iter 2 energy = -1.0375253757 delta = 5.05111e-02
106 31 integrals
107 Total integration points = 7430
108 Integrated electron density error = 0.000004380720
109 iter 3 energy = -1.0379780892 delta = 1.08911e-02
110 31 integrals
111 Total integration points = 30362
112 Integrated electron density error = 0.000000000358
113 iter 4 energy = -1.0379747303 delta = 9.85920e-05
114 31 integrals
115 Total integration points = 30362
116 Integrated electron density error = 0.000000000409
117 iter 5 energy = -1.0379747303 delta = 2.79371e-06
118 31 integrals
119 Total integration points = 30362
120 Integrated electron density error = 0.000000000412
121 iter 6 energy = -1.0379747303 delta = 7.52503e-08
122
123 HOMO is 1 Ag = -0.330015
124 LUMO is 1 B1u = 0.118613
125
126 total scf energy = -1.0379747303
127
128 SCF::compute: gradient accuracy = 1.0000000e-06
129
130 Total integration points = 30362
131 Integrated electron density error = -0.000000000813
132 Total Gradient:
133 1 H 0.0000000000 0.0000000000 -0.0355782233
134 2 H -0.0000000000 -0.0000000000 0.0355782233
135Value of the MolecularEnergy: -1.0379747303
136
137
138 Gradient of the MolecularEnergy:
139 1 -0.0355782233
140
141 Closed Shell Kohn-Sham (CLKS) Parameters:
142 Function Parameters:
143 value_accuracy = 5.642650e-11 (1.000000e-08) (computed)
144 gradient_accuracy = 5.642650e-09 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: H2
163 molecule<Molecule>: (
164 symmetry = d2h
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 H [ 0.0000000000 0.0000000000 0.3649837261]
168 2 H [ 0.0000000000 0.0000000000 -0.3649837261]
169 }
170 )
171 Atomic Masses:
172 1.00783 1.00783
173
174 Bonds:
175 STRE s1 0.72997 1 2 H-H
176
177 SymmMolecularCoor Parameters:
178 change_coordinates = no
179 transform_hessian = yes
180 max_kappa2 = 10.000000
181
182 GaussianBasisSet:
183 nbasis = 4
184 nshell = 4
185 nprim = 8
186 name = "6-31G*"
187 Natural Population Analysis:
188 n atom charge ne(S)
189 1 H 0.000000 1.000000
190 2 H 0.000000 1.000000
191
192 SCF Parameters:
193 maxiter = 40
194 density_reset_frequency = 10
195 level_shift = 0.000000
196
197 CLSCF Parameters:
198 charge = 0.0000000000
199 ndocc = 1
200 docc = [ 1 0 0 0 0 0 0 0 ]
201
202 Functional:
203 Standard Density Functional: HFS
204 Sum of Functionals:
205 +1.0000000000000000
206 Object of type SlaterXFunctional
207 Integrator:
208 RadialAngularIntegrator:
209 Pruned fine grid employed
210 The following keywords in "dft_h2hfs631gsauto.in" were ignored:
211 mpqc:mole:guess_wavefunction:multiplicity
212 mpqc:mole:multiplicity
213
214 CPU Wall
215mpqc: 0.54 0.53
216 NAO: 0.01 0.00
217 calc: 0.46 0.46
218 compute gradient: 0.15 0.15
219 nuc rep: 0.00 0.00
220 one electron gradient: 0.00 0.00
221 overlap gradient: 0.00 0.00
222 two electron gradient: 0.15 0.15
223 grad: 0.15 0.15
224 integrate: 0.11 0.11
225 two-body: 0.00 0.00
226 contribution: 0.00 0.00
227 start thread: 0.00 0.00
228 stop thread: 0.00 0.00
229 setup: 0.00 0.00
230 vector: 0.31 0.31
231 density: 0.00 0.00
232 evals: 0.00 0.00
233 extrap: 0.00 0.00
234 fock: 0.26 0.26
235 accum: 0.00 0.00
236 init pmax: 0.00 0.00
237 integrate: 0.26 0.24
238 local data: 0.00 0.00
239 setup: 0.00 0.00
240 start thread: 0.00 0.00
241 stop thread: 0.00 0.00
242 sum: 0.00 0.00
243 symm: 0.00 0.00
244 input: 0.07 0.07
245 vector: 0.00 0.00
246 density: 0.00 0.00
247 evals: 0.00 0.00
248 extrap: 0.00 0.00
249 fock: 0.00 0.00
250 accum: 0.00 0.00
251 ao_gmat: 0.00 0.00
252 start thread: 0.00 0.00
253 stop thread: 0.00 0.00
254 init pmax: 0.00 0.00
255 local data: 0.00 0.00
256 setup: 0.00 0.00
257 sum: 0.00 0.00
258 symm: 0.00 0.00
259
260 End Time: Sun Jan 9 18:52:22 2005
261
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