source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2uhfg96sto3gc2v.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: 8.8 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 06:19:59 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/sto-3g.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 1 2
30 Maximum orthogonalization residual = 1.94235
31 Minimum orthogonalization residual = 0.275215
32 alpha = [ 3 0 1 1 ]
33 beta = [ 2 0 0 1 ]
34
35 USCF::init: total charge = 0
36
37 Using guess wavefunction as starting vector
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 6.0605491858
42
43 iter 1 energy = -38.1820699187 delta = 5.64824e-01
44 iter 2 energy = -38.4003011385 delta = 1.24674e-01
45 iter 3 energy = -38.4180544451 delta = 4.28738e-02
46 iter 4 energy = -38.4207818964 delta = 1.77645e-02
47 iter 5 energy = -38.4210039537 delta = 4.15403e-03
48 iter 6 energy = -38.4210309242 delta = 1.17802e-03
49 iter 7 energy = -38.4210325834 delta = 2.78023e-04
50 iter 8 energy = -38.4210326590 delta = 6.34829e-05
51 iter 9 energy = -38.4210326633 delta = 1.34588e-05
52 iter 10 energy = -38.4210326648 delta = 5.94892e-06
53 iter 11 energy = -38.4210326652 delta = 3.49557e-06
54
55 <S^2>exact = 2.000000
56 <S^2> = 2.004930
57
58 total scf energy = -38.4210326652
59
60 Using symmetric orthogonalization.
61 n(SO): 4 0 1 2
62 Maximum orthogonalization residual = 1.94235
63 Minimum orthogonalization residual = 0.275215
64 alpha = [ 3 0 1 1 ]
65 beta = [ 2 0 0 1 ]
66
67 Molecular formula CH2
68
69 MPQC options:
70 matrixkit = <ReplSCMatrixKit>
71 filename = uscf_ch2uhfg96sto3gc2v
72 restart_file = uscf_ch2uhfg96sto3gc2v.ckpt
73 restart = no
74 checkpoint = no
75 savestate = no
76 do_energy = yes
77 do_gradient = yes
78 optimize = no
79 write_pdb = no
80 print_mole = yes
81 print_timings = yes
82
83 SCF::compute: energy accuracy = 1.0000000e-08
84
85 Initializing ShellExtent
86 nshell = 4
87 ncell = 26912
88 ave nsh/cell = 1.4074
89 max nsh/cell = 4
90 nuclear repulsion energy = 6.0605491858
91
92 Total integration points = 4049
93 Integrated electron density error = -0.000112699391
94 iter 1 energy = -38.3970446177 delta = 5.73855e-01
95 Total integration points = 11317
96 Integrated electron density error = -0.000001658236
97 iter 2 energy = -38.3975760673 delta = 3.34152e-03
98 Total integration points = 11317
99 Integrated electron density error = -0.000001660132
100 iter 3 energy = -38.3976178409 delta = 1.20463e-03
101 Total integration points = 24639
102 Integrated electron density error = -0.000000887478
103 iter 4 energy = -38.3976321325 delta = 7.18420e-04
104 Total integration points = 24639
105 Integrated electron density error = -0.000000884617
106 iter 5 energy = -38.3976337948 delta = 2.78552e-04
107 Total integration points = 46071
108 Integrated electron density error = -0.000000056512
109 iter 6 energy = -38.3976337099 delta = 9.60338e-05
110 Total integration points = 46071
111 Integrated electron density error = -0.000000056491
112 iter 7 energy = -38.3976337245 delta = 3.06517e-05
113 Total integration points = 46071
114 Integrated electron density error = -0.000000056437
115 iter 8 energy = -38.3976337261 delta = 7.89009e-06
116 Total integration points = 46071
117 Integrated electron density error = -0.000000056428
118 iter 9 energy = -38.3976337263 delta = 2.18574e-06
119 Total integration points = 46071
120 Integrated electron density error = -0.000000056427
121 iter 10 energy = -38.3976337263 delta = 7.38986e-07
122 Total integration points = 46071
123 Integrated electron density error = -0.000000056426
124 iter 11 energy = -38.3976337263 delta = 2.46401e-07
125 Total integration points = 46071
126 Integrated electron density error = -0.000000056426
127 iter 12 energy = -38.3976337263 delta = 7.46458e-08
128 Total integration points = 46071
129 Integrated electron density error = -0.000000056426
130 iter 13 energy = -38.3976337263 delta = 2.26299e-08
131
132 <S^2>exact = 2.000000
133 <S^2> = 2.002642
134
135 total scf energy = -38.3976337263
136
137 SCF::compute: gradient accuracy = 1.0000000e-06
138
139 Initializing ShellExtent
140 nshell = 4
141 ncell = 26912
142 ave nsh/cell = 1.4074
143 max nsh/cell = 4
144 Total integration points = 46071
145 Integrated electron density error = -0.000000056540
146 Total Gradient:
147 1 C -0.0000000010 -0.0000000002 -0.0318682459
148 2 H 0.0000000006 -0.0324635551 0.0159341230
149 3 H 0.0000000004 0.0324635553 0.0159341229
150
151 Value of the MolecularEnergy: -38.3976337263
152
153
154 Gradient of the MolecularEnergy:
155 1 0.0153844598
156 2 -0.0701091689
157
158 Unrestricted Kohn-Sham (UKS) Parameters:
159 Function Parameters:
160 value_accuracy = 7.987860e-09 (1.000000e-08) (computed)
161 gradient_accuracy = 7.987860e-07 (1.000000e-06) (computed)
162 hessian_accuracy = 0.000000e+00 (1.000000e-04)
163
164 Molecular Coordinates:
165 IntMolecularCoor Parameters:
166 update_bmat = no
167 scale_bonds = 1.0000000000
168 scale_bends = 1.0000000000
169 scale_tors = 1.0000000000
170 scale_outs = 1.0000000000
171 symmetry_tolerance = 1.000000e-05
172 simple_tolerance = 1.000000e-03
173 coordinate_tolerance = 1.000000e-07
174 have_fixed_values = 0
175 max_update_steps = 100
176 max_update_disp = 0.500000
177 have_fixed_values = 0
178
179 Molecular formula: CH2
180 molecule<Molecule>: (
181 symmetry = c2v
182 unit = "angstrom"
183 { n atoms geometry }={
184 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
185 2 H [ -0.0000000000 0.8570000000 0.5960000000]
186 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
187 }
188 )
189 Atomic Masses:
190 12.00000 1.00783 1.00783
191
192 Bonds:
193 STRE s1 1.10402 1 2 C-H
194 STRE s2 1.10402 1 3 C-H
195 Bends:
196 BEND b1 101.83746 2 1 3 H-C-H
197
198 SymmMolecularCoor Parameters:
199 change_coordinates = no
200 transform_hessian = yes
201 max_kappa2 = 10.000000
202
203 GaussianBasisSet:
204 nbasis = 7
205 nshell = 4
206 nprim = 12
207 name = "STO-3G"
208 Natural Population Analysis:
209 n atom charge ne(S) ne(P)
210 1 C 0.083126 3.228450 2.688424
211 2 H -0.041563 1.041563
212 3 H -0.041563 1.041563
213
214 SCF Parameters:
215 maxiter = 100
216 density_reset_frequency = 10
217 level_shift = 0.250000
218
219 UnrestrictedSCF Parameters:
220 charge = 0.0000000000
221 nalpha = 5
222 nbeta = 3
223 alpha = [ 3 0 1 1 ]
224 beta = [ 2 0 0 1 ]
225
226 Functional:
227 Standard Density Functional: HFG96
228 Sum of Functionals:
229 +1.0000000000000000
230 Object of type G96XFunctional
231 Integrator:
232 RadialAngularIntegrator:
233 Pruned fine grid employed
234 CPU Wall
235mpqc: 5.31 6.70
236 NAO: 0.01 0.01
237 calc: 5.07 6.44
238 compute gradient: 1.34 1.65
239 nuc rep: 0.00 0.00
240 one electron gradient: 0.00 0.01
241 overlap gradient: 0.01 0.00
242 two electron gradient: 1.33 1.64
243 grad: 1.33 1.64
244 integrate: 1.15 1.46
245 two-body: 0.02 0.03
246 vector: 3.73 4.78
247 density: 0.01 0.01
248 evals: 0.01 0.01
249 extrap: 0.00 0.02
250 fock: 3.54 4.57
251 integrate: 3.40 4.44
252 start thread: 0.00 0.00
253 stop thread: 0.00 0.00
254 input: 0.23 0.25
255 vector: 0.09 0.10
256 density: 0.00 0.01
257 evals: 0.01 0.01
258 extrap: 0.03 0.02
259 fock: 0.04 0.06
260 start thread: 0.01 0.00
261 stop thread: 0.00 0.00
262
263 End Time: Sun Apr 7 06:20:06 2002
264
Note: See TracBrowser for help on using the repository browser.