source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_dh2uhfk6311gssd2h.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: 8.4 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 06:25:25 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_dh2uhfk6311gssd2h
76 restart_file = uscf_dh2uhfk6311gssd2h.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 = -0.9443177590 delta = 6.84658e-02
99 Total integration points = 2686
100 Integrated electron density error = -0.000005854346
101 iter 2 energy = -0.9886353525 delta = 1.52451e-02
102 Total integration points = 7430
103 Integrated electron density error = -0.000000335263
104 iter 3 energy = -0.9976130806 delta = 9.98679e-03
105 Total integration points = 7430
106 Integrated electron density error = -0.000000394303
107 iter 4 energy = -0.9993646049 delta = 7.07418e-03
108 Total integration points = 7430
109 Integrated electron density error = -0.000000408087
110 iter 5 energy = -0.9996064867 delta = 3.27913e-03
111 Total integration points = 16162
112 Integrated electron density error = 0.000001713235
113 iter 6 energy = -0.9996189396 delta = 7.97327e-04
114 Total integration points = 16162
115 Integrated electron density error = 0.000001725522
116 iter 7 energy = -0.9996195947 delta = 1.86456e-04
117 Total integration points = 30362
118 Integrated electron density error = -0.000000356111
119 iter 8 energy = -0.9996196287 delta = 4.26207e-05
120 Total integration points = 30362
121 Integrated electron density error = -0.000000355720
122 iter 9 energy = -0.9996196305 delta = 9.71236e-06
123 Total integration points = 30362
124 Integrated electron density error = -0.000000355647
125 iter 10 energy = -0.9996196305 delta = 2.21117e-06
126 Total integration points = 30362
127 Integrated electron density error = -0.000000355649
128 iter 11 energy = -0.9996196305 delta = 5.03217e-07
129 Total integration points = 30362
130 Integrated electron density error = -0.000000355648
131 iter 12 energy = -0.9996196305 delta = 1.14509e-07
132 Total integration points = 30362
133 Integrated electron density error = -0.000000355647
134 iter 13 energy = -0.9996196305 delta = 2.60566e-08
135
136 <S^2>exact = 2.000000
137 <S^2> = 2.000000
138
139 total scf energy = -0.9996196305
140
141 SCF::compute: gradient accuracy = 1.0000000e-06
142
143 Initializing ShellExtent
144 nshell = 8
145 ncell = 102675
146 ave nsh/cell = 0.724899
147 max nsh/cell = 4
148 Total integration points = 30362
149 Integrated electron density error = -0.000000356715
150 Total Gradient:
151 1 H 0.0000000000 0.0000000000 -0.0000000000
152 2 H 0.0000000000 0.0000000000 0.0000000000
153
154 Value of the MolecularEnergy: -0.9996196305
155
156
157 Gradient of the MolecularEnergy:
158 1 -0.0000000000
159
160 Unrestricted Kohn-Sham (UKS) Parameters:
161 Function Parameters:
162 value_accuracy = 5.928458e-09 (1.000000e-08) (computed)
163 gradient_accuracy = 5.928458e-07 (1.000000e-06) (computed)
164 hessian_accuracy = 0.000000e+00 (1.000000e-04)
165
166 Molecular Coordinates:
167 IntMolecularCoor Parameters:
168 update_bmat = no
169 scale_bonds = 1.0000000000
170 scale_bends = 1.0000000000
171 scale_tors = 1.0000000000
172 scale_outs = 1.0000000000
173 symmetry_tolerance = 1.000000e-05
174 simple_tolerance = 1.000000e-03
175 coordinate_tolerance = 1.000000e-07
176 have_fixed_values = 0
177 max_update_steps = 100
178 max_update_disp = 0.500000
179 have_fixed_values = 0
180
181 Molecular formula: H2
182 molecule<Molecule>: (
183 symmetry = d2h
184 unit = "angstrom"
185 { n atoms geometry }={
186 1 H [ 0.0000000000 0.0000000000 10.0000000000]
187 2 H [ 0.0000000000 0.0000000000 -10.0000000000]
188 }
189 )
190 Atomic Masses:
191 1.00783 1.00783
192
193 Bonds:
194 STRE s1 19.99999 1 2 H-H
195
196 SymmMolecularCoor Parameters:
197 change_coordinates = no
198 transform_hessian = yes
199 max_kappa2 = 10.000000
200
201 GaussianBasisSet:
202 nbasis = 12
203 nshell = 8
204 nprim = 12
205 name = "6-311G**"
206 Natural Population Analysis:
207 n atom charge ne(S) ne(P)
208 1 H 0.000000 1.000000 -0.000000
209 2 H 0.000000 1.000000 -0.000000
210
211 SCF Parameters:
212 maxiter = 100
213 density_reset_frequency = 10
214 level_shift = 0.250000
215
216 UnrestrictedSCF Parameters:
217 charge = 0.0000000000
218 nalpha = 2
219 nbeta = 0
220 alpha = [ 1 0 0 0 0 1 0 0 ]
221 beta = [ 0 0 0 0 0 0 0 0 ]
222
223 Functional:
224 Standard Density Functional: HFK
225 Sum of Functionals:
226 Integrator:
227 RadialAngularIntegrator:
228 Pruned fine grid employed
229 CPU Wall
230mpqc: 1.78 1.89
231 NAO: 0.02 0.02
232 calc: 1.58 1.69
233 compute gradient: 0.39 0.39
234 nuc rep: 0.00 0.00
235 one electron gradient: 0.01 0.01
236 overlap gradient: 0.00 0.01
237 two electron gradient: 0.38 0.38
238 grad: 0.38 0.38
239 integrate: 0.16 0.16
240 two-body: 0.01 0.01
241 vector: 1.19 1.30
242 density: 0.01 0.01
243 evals: 0.03 0.02
244 extrap: 0.03 0.04
245 fock: 0.91 1.01
246 integrate: 0.57 0.67
247 start thread: 0.01 0.01
248 stop thread: 0.00 0.00
249 input: 0.18 0.18
250 vector: 0.02 0.01
251 density: 0.00 0.00
252 evals: 0.00 0.00
253 extrap: 0.00 0.00
254 fock: 0.02 0.01
255 start thread: 0.00 0.00
256 stop thread: 0.00 0.00
257
258 End Time: Sun Apr 7 06:25:27 2002
259
Note: See TracBrowser for help on using the repository browser.