source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2oub3pw916311gssc2v.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: 9.8 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 06:28:22 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
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 USCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 2 1
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 alpha = [ 3 0 1 1 ]
33 beta = [ 3 0 1 1 ]
34
35 USCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 9.1571164588
42
43 iter 1 energy = -74.6468200575 delta = 7.47315e-01
44 iter 2 energy = -74.9176265779 delta = 1.87087e-01
45 iter 3 energy = -74.9557846376 delta = 8.27062e-02
46 iter 4 energy = -74.9602947172 delta = 3.46353e-02
47 iter 5 energy = -74.9606660586 delta = 1.05354e-02
48 iter 6 energy = -74.9607011362 delta = 3.50014e-03
49 iter 7 energy = -74.9607024386 delta = 6.78915e-04
50 iter 8 energy = -74.9607024810 delta = 1.19965e-04
51 iter 9 energy = -74.9607024826 delta = 2.31818e-05
52 iter 10 energy = -74.9607024827 delta = 4.51906e-06
53
54 <S^2>exact = 0.000000
55 <S^2> = 0.000000
56
57 total scf energy = -74.9607024827
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 5
62 Using symmetric orthogonalization.
63 n(SO): 14 2 9 5
64 Maximum orthogonalization residual = 4.46641
65 Minimum orthogonalization residual = 0.0188915
66 The number of electrons in the projected density = 4.99569
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 5
71 The number of electrons in the projected density = 4.99569
72
73 alpha = [ 3 0 1 1 ]
74 beta = [ 3 0 1 1 ]
75
76 Molecular formula H2O
77
78 MPQC options:
79 matrixkit = <ReplSCMatrixKit>
80 filename = uscf_h2oub3pw916311gssc2v
81 restart_file = uscf_h2oub3pw916311gssc2v.ckpt
82 restart = no
83 checkpoint = no
84 savestate = no
85 do_energy = yes
86 do_gradient = yes
87 optimize = no
88 write_pdb = no
89 print_mole = yes
90 print_timings = yes
91
92 SCF::compute: energy accuracy = 1.0000000e-08
93
94 Initializing ShellExtent
95 nshell = 13
96 ncell = 54760
97 ave nsh/cell = 1.57922
98 max nsh/cell = 13
99 nuclear repulsion energy = 9.1571164588
100
101 Total integration points = 4049
102 Integrated electron density error = -0.000218405554
103 iter 1 energy = -76.0725605322 delta = 9.87876e-02
104 Total integration points = 4049
105 Integrated electron density error = -0.000220207037
106 iter 2 energy = -76.4077063622 delta = 3.91503e-02
107 Total integration points = 11317
108 Integrated electron density error = -0.000009138778
109 iter 3 energy = -76.4167901817 delta = 6.85850e-03
110 Total integration points = 11317
111 Integrated electron density error = -0.000007620626
112 iter 4 energy = -76.4176457206 delta = 2.58956e-03
113 Total integration points = 24639
114 Integrated electron density error = -0.000004449437
115 iter 5 energy = -76.4180862962 delta = 9.88075e-04
116 Total integration points = 24639
117 Integrated electron density error = -0.000004452611
118 iter 6 energy = -76.4181109568 delta = 3.67771e-04
119 Total integration points = 24639
120 Integrated electron density error = -0.000004455389
121 iter 7 energy = -76.4181132792 delta = 1.26667e-04
122 Total integration points = 46071
123 Integrated electron density error = 0.000000527785
124 iter 8 energy = -76.4181145426 delta = 4.82741e-05
125 Total integration points = 46071
126 Integrated electron density error = 0.000000527756
127 iter 9 energy = -76.4181145978 delta = 1.89200e-05
128 Total integration points = 46071
129 Integrated electron density error = 0.000000527717
130 iter 10 energy = -76.4181146075 delta = 7.98942e-06
131 Total integration points = 46071
132 Integrated electron density error = 0.000000527693
133 iter 11 energy = -76.4181145998 delta = 3.14898e-06
134 Total integration points = 46071
135 Integrated electron density error = 0.000000527703
136 iter 12 energy = -76.4181146000 delta = 1.22630e-06
137 Total integration points = 46071
138 Integrated electron density error = 0.000000527703
139 iter 13 energy = -76.4181146001 delta = 4.77152e-07
140 Total integration points = 46071
141 Integrated electron density error = 0.000000527706
142 iter 14 energy = -76.4181146001 delta = 1.74361e-07
143 Total integration points = 46071
144 Integrated electron density error = 0.000000527706
145 iter 15 energy = -76.4181146001 delta = 6.75405e-08
146 Total integration points = 46071
147 Integrated electron density error = 0.000000527706
148 iter 16 energy = -76.4181146001 delta = 2.55077e-08
149
150 <S^2>exact = 0.000000
151 <S^2> = -0.000000
152
153 total scf energy = -76.4181146001
154
155 SCF::compute: gradient accuracy = 1.0000000e-06
156
157 Initializing ShellExtent
158 nshell = 13
159 ncell = 54760
160 ave nsh/cell = 1.57922
161 max nsh/cell = 13
162 Total integration points = 46071
163 Integrated electron density error = 0.000000528074
164 Total Gradient:
165 1 O -0.0000000007 0.0000000002 -0.0099831207
166 2 H 0.0073491880 -0.0000000004 0.0049915606
167 3 H -0.0073491872 0.0000000002 0.0049915601
168
169 Value of the MolecularEnergy: -76.4181146001
170
171
172 Gradient of the MolecularEnergy:
173 1 0.0063718422
174 2 0.0143728483
175
176 Unrestricted Kohn-Sham (UKS) Parameters:
177 Function Parameters:
178 value_accuracy = 8.899680e-09 (1.000000e-08) (computed)
179 gradient_accuracy = 8.899680e-07 (1.000000e-06) (computed)
180 hessian_accuracy = 0.000000e+00 (1.000000e-04)
181
182 Molecular Coordinates:
183 IntMolecularCoor Parameters:
184 update_bmat = no
185 scale_bonds = 1.0000000000
186 scale_bends = 1.0000000000
187 scale_tors = 1.0000000000
188 scale_outs = 1.0000000000
189 symmetry_tolerance = 1.000000e-05
190 simple_tolerance = 1.000000e-03
191 coordinate_tolerance = 1.000000e-07
192 have_fixed_values = 0
193 max_update_steps = 100
194 max_update_disp = 0.500000
195 have_fixed_values = 0
196
197 Molecular formula: H2O
198 molecule<Molecule>: (
199 symmetry = c2v
200 unit = "angstrom"
201 { n atoms geometry }={
202 1 O [ 0.0000000000 0.0000000000 0.3693729440]
203 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
204 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
205 }
206 )
207 Atomic Masses:
208 15.99491 1.00783 1.00783
209
210 Bonds:
211 STRE s1 0.96000 1 2 O-H
212 STRE s2 0.96000 1 3 O-H
213 Bends:
214 BEND b1 109.50000 2 1 3 H-O-H
215
216 SymmMolecularCoor Parameters:
217 change_coordinates = no
218 transform_hessian = yes
219 max_kappa2 = 10.000000
220
221 GaussianBasisSet:
222 nbasis = 30
223 nshell = 13
224 nprim = 24
225 name = "6-311G**"
226 Natural Population Analysis:
227 n atom charge ne(S) ne(P) ne(D)
228 1 O -0.895998 3.739643 5.149690 0.006666
229 2 H 0.447999 0.548980 0.003021
230 3 H 0.447999 0.548980 0.003021
231
232 SCF Parameters:
233 maxiter = 100
234 density_reset_frequency = 10
235 level_shift = 0.250000
236
237 UnrestrictedSCF Parameters:
238 charge = 0.0000000000
239 nalpha = 5
240 nbeta = 5
241 alpha = [ 3 0 1 1 ]
242 beta = [ 3 0 1 1 ]
243
244 Functional:
245 Standard Density Functional: B3PW91
246 Sum of Functionals:
247 +0.8000000000000000
248 Object of type SlaterXFunctional
249 +0.7200000000000000
250 Object of type Becke88XFunctional
251 +0.8100000000000001
252 Object of type PW91CFunctional
253 +0.1900000000000000
254 Object of type PW92LCFunctional
255 Integrator:
256 RadialAngularIntegrator:
257 Pruned fine grid employed
258 CPU Wall
259mpqc: 44.73 62.76
260 NAO: 0.03 0.03
261 calc: 44.39 62.44
262 compute gradient: 12.22 15.65
263 nuc rep: 0.00 0.00
264 one electron gradient: 0.03 0.03
265 overlap gradient: 0.01 0.01
266 two electron gradient: 12.18 15.61
267 grad: 12.18 15.61
268 integrate: 11.77 15.16
269 two-body: 0.18 0.22
270 vector: 32.17 46.79
271 density: 0.02 0.01
272 evals: 0.08 0.03
273 extrap: 0.02 0.05
274 fock: 31.80 46.43
275 integrate: 31.04 45.69
276 start thread: 0.18 0.18
277 stop thread: 0.00 0.01
278 input: 0.30 0.29
279 vector: 0.11 0.10
280 density: 0.02 0.01
281 evals: 0.00 0.01
282 extrap: 0.02 0.02
283 fock: 0.06 0.06
284 start thread: 0.00 0.00
285 stop thread: 0.00 0.00
286
287 End Time: Sun Apr 7 06:29:25 2002
288
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