source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_xa.out

Candidate_v1.6.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 8.5 KB
RevLine 
[398fcd]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: Sat Apr 6 14:09:51 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 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
15 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
16
17 USCF::init: total charge = 0
18
19 Starting from core Hamiltonian guess
20
21 Using symmetric orthogonalization.
22 n(SO): 4 0 1 2
23 Maximum orthogonalization residual = 1.94235
24 Minimum orthogonalization residual = 0.275215
25 alpha = [ 3 0 1 1 ]
26 beta = [ 2 0 0 1 ]
27
28 USCF::init: total charge = 0
29
30 Projecting guess wavefunction into the present basis set
31
32 SCF::compute: energy accuracy = 1.0000000e-06
33
34 nuclear repulsion energy = 6.0605491858
35
36 iter 1 energy = -38.1820699187 delta = 5.64824e-01
37 iter 2 energy = -38.4003011385 delta = 1.24674e-01
38 iter 3 energy = -38.4180544451 delta = 4.28738e-02
39 iter 4 energy = -38.4207818964 delta = 1.77645e-02
40 iter 5 energy = -38.4210039537 delta = 4.15403e-03
41 iter 6 energy = -38.4210309242 delta = 1.17802e-03
42 iter 7 energy = -38.4210325834 delta = 2.78023e-04
43 iter 8 energy = -38.4210326590 delta = 6.34829e-05
44 iter 9 energy = -38.4210326633 delta = 1.34588e-05
45 iter 10 energy = -38.4210326648 delta = 5.94892e-06
46 iter 11 energy = -38.4210326652 delta = 3.49557e-06
47
48 <S^2>exact = 2.000000
49 <S^2> = 2.004930
50
51 total scf energy = -38.4210326652
52
53 Projecting the guess density.
54
55 The number of electrons in the guess density = 5
56 Using symmetric orthogonalization.
57 n(SO): 14 2 5 9
58 Maximum orthogonalization residual = 4.53967
59 Minimum orthogonalization residual = 0.0225907
60 The number of electrons in the projected density = 4.99687
61
62 Projecting the guess density.
63
64 The number of electrons in the guess density = 3
65 The number of electrons in the projected density = 2.99893
66
67 alpha = [ 3 0 1 1 ]
68 beta = [ 2 0 0 1 ]
69
70 Molecular formula CH2
71
72 MPQC options:
73 matrixkit = <ReplSCMatrixKit>
74 filename = methods_uks_xa
75 restart_file = methods_uks_xa.ckpt
76 restart = yes
77 checkpoint = no
78 savestate = no
79 do_energy = yes
80 do_gradient = yes
81 optimize = no
82 write_pdb = no
83 print_mole = yes
84 print_timings = yes
85
86 SCF::compute: energy accuracy = 1.0000000e-08
87
88 Initializing ShellExtent
89 nshell = 13
90 ncell = 54760
91 ave nsh/cell = 1.85464
92 max nsh/cell = 13
93 nuclear repulsion energy = 6.0605491858
94
95 Total integration points = 4049
96 Integrated electron density error = -0.000032523730
97 iter 1 energy = -38.4473195742 delta = 7.15245e-02
98 Total integration points = 4049
99 Integrated electron density error = -0.000034546170
100 iter 2 energy = -38.5340543291 delta = 1.95337e-02
101 Total integration points = 11317
102 Integrated electron density error = -0.000001042860
103 iter 3 energy = -38.5379932758 delta = 4.15324e-03
104 Total integration points = 11317
105 Integrated electron density error = -0.000001191705
106 iter 4 energy = -38.5384378265 delta = 1.32339e-03
107 Total integration points = 24639
108 Integrated electron density error = -0.000000382249
109 iter 5 energy = -38.5385185154 delta = 4.78495e-04
110 Total integration points = 24639
111 Integrated electron density error = -0.000000385593
112 iter 6 energy = -38.5385307662 delta = 1.47017e-04
113 Total integration points = 46071
114 Integrated electron density error = 0.000000001458
115 iter 7 energy = -38.5385337979 delta = 6.55276e-05
116 Total integration points = 46071
117 Integrated electron density error = 0.000000001326
118 iter 8 energy = -38.5385342642 delta = 2.55956e-05
119 Total integration points = 46071
120 Integrated electron density error = 0.000000001462
121 iter 9 energy = -38.5385343393 delta = 1.09765e-05
122 Total integration points = 46071
123 Integrated electron density error = 0.000000001497
124 iter 10 energy = -38.5385343501 delta = 4.31175e-06
125 Total integration points = 46071
126 Integrated electron density error = 0.000000001513
127 iter 11 energy = -38.5385344540 delta = 1.96814e-06
128 Total integration points = 46071
129 Integrated electron density error = 0.000000001526
130 iter 12 energy = -38.5385344542 delta = 6.88116e-07
131 Total integration points = 46071
132 Integrated electron density error = 0.000000001523
133 iter 13 energy = -38.5385344542 delta = 3.58261e-07
134 Total integration points = 46071
135 Integrated electron density error = 0.000000001523
136 iter 14 energy = -38.5385344543 delta = 1.21821e-07
137 Total integration points = 46071
138 Integrated electron density error = 0.000000001524
139 iter 15 energy = -38.5385344543 delta = 5.93447e-08
140 Total integration points = 46071
141 Integrated electron density error = 0.000000001524
142 iter 16 energy = -38.5385344543 delta = 1.09468e-08
143
144 <S^2>exact = 2.000000
145 <S^2> = 2.003092
146
147 total scf energy = -38.5385344543
148
149 SCF::compute: gradient accuracy = 1.0000000e-06
150
151 Initializing ShellExtent
152 nshell = 13
153 ncell = 54760
154 ave nsh/cell = 1.85464
155 max nsh/cell = 13
156 Total integration points = 46071
157 Integrated electron density error = 0.000000001523
158 Total Gradient:
159 1 C 0.0000000000 -0.0000000000 -0.0423797690
160 2 H 0.0000000000 -0.0206512149 0.0211898845
161 3 H -0.0000000000 0.0206512149 0.0211898845
162
163 Value of the MolecularEnergy: -38.5385344543
164
165
166 Gradient of the MolecularEnergy:
167 1 0.0000000000
168 2 -0.0000000000
169 3 -0.0423797690
170 4 0.0000000000
171 5 -0.0206512149
172 6 0.0211898845
173 7 -0.0000000000
174 8 0.0206512149
175 9 0.0211898845
176
177 Unrestricted Kohn-Sham (UKS) Parameters:
178 Function Parameters:
179 value_accuracy = 4.244119e-09 (1.000000e-08) (computed)
180 gradient_accuracy = 4.244119e-07 (1.000000e-06) (computed)
181 hessian_accuracy = 0.000000e+00 (1.000000e-04)
182
183 Molecule:
184 Molecular formula: CH2
185 molecule<Molecule>: (
186 symmetry = c2v
187 unit = "angstrom"
188 { n atoms geometry }={
189 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
190 2 H [ -0.0000000000 0.8570000000 0.5960000000]
191 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
192 }
193 )
194 Atomic Masses:
195 12.00000 1.00783 1.00783
196
197 GaussianBasisSet:
198 nbasis = 30
199 nshell = 13
200 nprim = 24
201 name = "6-311G**"
202 SCF Parameters:
203 maxiter = 100
204 density_reset_frequency = 10
205 level_shift = 0.250000
206
207 UnrestrictedSCF Parameters:
208 charge = 0.0000000000
209 nalpha = 5
210 nbeta = 3
211 alpha = [ 3 0 1 1 ]
212 beta = [ 2 0 0 1 ]
213
214 Functional:
215 XalphaFunctional: alpha = 0.70000000
216 Integrator:
217 RadialAngularIntegrator:
218 Pruned fine grid employed
219 CPU Wall
220mpqc: 11.90 12.87
221 calc: 11.61 12.58
222 compute gradient: 2.45 2.79
223 nuc rep: 0.00 0.00
224 one electron gradient: 0.03 0.03
225 overlap gradient: 0.01 0.01
226 two electron gradient: 2.41 2.75
227 grad: 2.41 2.75
228 integrate: 1.95 2.25
229 two-body: 0.18 0.21
230 vector: 9.16 9.78
231 density: 0.04 0.01
232 evals: 0.01 0.03
233 extrap: 0.05 0.05
234 fock: 8.76 9.39
235 integrate: 8.07 8.66
236 start thread: 0.16 0.17
237 stop thread: 0.00 0.02
238 input: 0.29 0.29
239 vector: 0.10 0.10
240 density: 0.00 0.01
241 evals: 0.02 0.01
242 extrap: 0.01 0.02
243 fock: 0.06 0.06
244 start thread: 0.00 0.00
245 stop thread: 0.00 0.00
246
247 End Time: Sat Apr 6 14:10:04 2002
248
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