source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1can.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: 10.4 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: Sat Apr 6 14:12:12 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/6-311PPgSS.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 = 1.93747
31 Minimum orthogonalization residual = 0.278081
32 alpha = [ 3 0 1 1 ]
33 beta = [ 2 0 0 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 = 6.0343091106
42
43 iter 1 energy = -38.1792911553 delta = 5.65162e-01
44 iter 2 energy = -38.3995944200 delta = 1.25321e-01
45 iter 3 energy = -38.4175548951 delta = 4.29817e-02
46 iter 4 energy = -38.4203411897 delta = 1.79145e-02
47 iter 5 energy = -38.4205694338 delta = 4.21252e-03
48 iter 6 energy = -38.4205972150 delta = 1.20101e-03
49 iter 7 energy = -38.4205989104 delta = 2.82164e-04
50 iter 8 energy = -38.4205989882 delta = 6.47668e-05
51 iter 9 energy = -38.4205989925 delta = 1.36933e-05
52 iter 10 energy = -38.4205989941 delta = 5.99772e-06
53 iter 11 energy = -38.4205989946 delta = 3.65931e-06
54
55 <S^2>exact = 2.000000
56 <S^2> = 2.004953
57
58 total scf energy = -38.4205989946
59
60 Projecting the guess density.
61
62 The number of electrons in the guess density = 5
63 Using canonical orthogonalization.
64 n(SO): 17 2 6 11
65 n(orthog SO): 11 2 5 6
66 WARNING: 12 basis functions discarded.
67 Maximum orthogonalization residual = 6.22505
68 Minimum orthogonalization residual = 0.324953
69 The number of electrons in the projected density = 4.97875
70
71 Projecting the guess density.
72
73 The number of electrons in the guess density = 3
74 The number of electrons in the projected density = 2.99095
75
76 alpha = [ 3 0 1 1 ]
77 beta = [ 2 0 0 1 ]
78
79 Molecular formula CH2
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = orthog_ch2hfs6311ppgssc2vt1can
84 restart_file = orthog_ch2hfs6311ppgssc2vt1can.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = yes
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 Initializing ShellExtent
98 nshell = 16
99 ncell = 241865
100 ave nsh/cell = 1.90005
101 max nsh/cell = 16
102 nuclear repulsion energy = 6.0343091106
103
104 Total integration points = 4049
105 Integrated electron density error = -0.000027930401
106 iter 1 energy = -38.1267066685 delta = 5.39543e-02
107 Total integration points = 11317
108 Integrated electron density error = -0.000000872016
109 iter 2 energy = -38.1886330053 delta = 8.39412e-03
110 Total integration points = 11317
111 Integrated electron density error = -0.000001735032
112 iter 3 energy = -38.1934203281 delta = 2.25920e-03
113 Total integration points = 24639
114 Integrated electron density error = 0.000002418743
115 iter 4 energy = -38.1941615547 delta = 9.49805e-04
116 Total integration points = 24639
117 Integrated electron density error = 0.000002788872
118 iter 5 energy = -38.1943046645 delta = 3.54553e-04
119 Total integration points = 24639
120 Integrated electron density error = 0.000002982762
121 iter 6 energy = -38.1943283745 delta = 1.50789e-04
122 Total integration points = 46071
123 Integrated electron density error = 0.000000222237
124 iter 7 energy = -38.1943331978 delta = 6.77382e-05
125 Total integration points = 46071
126 Integrated electron density error = 0.000000226781
127 iter 8 energy = -38.1943340919 delta = 3.05560e-05
128 Total integration points = 46071
129 Integrated electron density error = 0.000000230030
130 iter 9 energy = -38.1943343219 delta = 1.32855e-05
131 Total integration points = 46071
132 Integrated electron density error = 0.000000231134
133 iter 10 energy = -38.1943343450 delta = 5.68819e-06
134 Total integration points = 46071
135 Integrated electron density error = 0.000000232060
136 iter 11 energy = -38.1943088987 delta = 2.58738e-06
137 Total integration points = 46071
138 Integrated electron density error = 0.000000232509
139 iter 12 energy = -38.1943088932 delta = 1.20192e-06
140 Total integration points = 46071
141 Integrated electron density error = 0.000000232722
142 iter 13 energy = -38.1943088935 delta = 4.43456e-07
143 Total integration points = 46071
144 Integrated electron density error = 0.000000232763
145 iter 14 energy = -38.1943088932 delta = 1.96397e-07
146 Total integration points = 46071
147 Integrated electron density error = 0.000000232796
148 iter 15 energy = -38.1943088932 delta = 1.28435e-07
149 Total integration points = 46071
150 Integrated electron density error = 0.000000232685
151 iter 16 energy = -38.1943088927 delta = 8.23858e-07
152 Total integration points = 46071
153 Integrated electron density error = 0.000000232778
154 iter 17 energy = -38.1943088923 delta = 2.55108e-07
155 Total integration points = 46071
156 Integrated electron density error = 0.000000232828
157 iter 18 energy = -38.1943088921 delta = 9.59941e-08
158 Total integration points = 46071
159 Integrated electron density error = 0.000000232842
160 iter 19 energy = -38.1943088920 delta = 4.10631e-08
161 Total integration points = 46071
162 Integrated electron density error = 0.000000232844
163 iter 20 energy = -38.1943088920 delta = 1.84126e-08
164
165 <S^2>exact = 2.000000
166 <S^2> = 2.002463
167
168 total scf energy = -38.1943088920
169
170 SCF::compute: gradient accuracy = 1.0000000e-06
171
172 Initializing ShellExtent
173 nshell = 16
174 ncell = 241865
175 ave nsh/cell = 1.90005
176 max nsh/cell = 16
177 Total integration points = 46071
178 Integrated electron density error = 0.000000221385
179 Total Gradient:
180 1 C 0.0000000000 -0.0000000000 -0.0744785321
181 2 H -0.0000000000 -0.0010989654 0.0372392661
182 3 H 0.0000000000 0.0010989654 0.0372392661
183
184 Value of the MolecularEnergy: -38.1943088920
185
186
187 Gradient of the MolecularEnergy:
188 1 0.0584094665
189 2 -0.0381527837
190
191 Unrestricted Kohn-Sham (UKS) Parameters:
192 Function Parameters:
193 value_accuracy = 8.459305e-09 (1.000000e-08) (computed)
194 gradient_accuracy = 8.459305e-07 (1.000000e-06) (computed)
195 hessian_accuracy = 0.000000e+00 (1.000000e-04)
196
197 Molecular Coordinates:
198 IntMolecularCoor Parameters:
199 update_bmat = no
200 scale_bonds = 1.0000000000
201 scale_bends = 1.0000000000
202 scale_tors = 1.0000000000
203 scale_outs = 1.0000000000
204 symmetry_tolerance = 1.000000e-05
205 simple_tolerance = 1.000000e-03
206 coordinate_tolerance = 1.000000e-07
207 have_fixed_values = 0
208 max_update_steps = 100
209 max_update_disp = 0.500000
210 have_fixed_values = 0
211
212 Molecular formula: CH2
213 molecule<Molecule>: (
214 symmetry = c2v
215 unit = "angstrom"
216 { n atoms geometry }={
217 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
218 2 H [ -0.0000000000 0.8600000000 0.6000000000]
219 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
220 }
221 )
222 Atomic Masses:
223 12.00000 1.00783 1.00783
224
225 Bonds:
226 STRE s1 1.10887 1 2 C-H
227 STRE s2 1.10887 1 3 C-H
228 Bends:
229 BEND b1 101.71203 2 1 3 H-C-H
230
231 SymmMolecularCoor Parameters:
232 change_coordinates = no
233 transform_hessian = yes
234 max_kappa2 = 10.000000
235
236 GaussianBasisSet:
237 nbasis = 36
238 nshell = 16
239 nprim = 27
240 name = "6-311++G**"
241 Natural Population Analysis:
242 n atom charge ne(S) ne(P) ne(D)
243 1 C -0.209813 3.208270 2.997583 0.003960
244 2 H 0.104906 0.891990 0.003103
245 3 H 0.104906 0.891990 0.003103
246
247 SCF Parameters:
248 maxiter = 100
249 density_reset_frequency = 10
250 level_shift = 0.250000
251
252 UnrestrictedSCF Parameters:
253 charge = 0.0000000000
254 nalpha = 5
255 nbeta = 3
256 alpha = [ 3 0 1 1 ]
257 beta = [ 2 0 0 1 ]
258
259 Functional:
260 Standard Density Functional: HFS
261 Sum of Functionals:
262 +1.0000000000000000
263 Object of type SlaterXFunctional
264 Integrator:
265 RadialAngularIntegrator:
266 Pruned fine grid employed
267 CPU Wall
268mpqc: 21.70 23.02
269 NAO: 0.04 0.04
270 calc: 21.38 22.71
271 compute gradient: 4.07 4.53
272 nuc rep: 0.00 0.00
273 one electron gradient: 0.04 0.04
274 overlap gradient: 0.01 0.01
275 two electron gradient: 4.02 4.48
276 grad: 4.02 4.48
277 integrate: 2.57 2.99
278 two-body: 0.27 0.31
279 vector: 17.31 18.17
280 density: 0.02 0.01
281 evals: 0.02 0.03
282 extrap: 0.08 0.06
283 fock: 15.95 16.83
284 integrate: 14.69 15.54
285 start thread: 0.41 0.40
286 stop thread: 0.00 0.02
287 input: 0.27 0.27
288 vector: 0.11 0.10
289 density: 0.01 0.01
290 evals: 0.01 0.01
291 extrap: 0.02 0.02
292 fock: 0.07 0.06
293 start thread: 0.01 0.00
294 stop thread: 0.00 0.00
295
296 End Time: Sat Apr 6 14:12:35 2002
297
Note: See TracBrowser for help on using the repository browser.