source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_h2ostack_c1_scfsto3gauto.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: 10.1 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 06:10:21 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 Molecule: setting point group to c1
15
16 IntCoorGen: generated 19 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 12 coordinates
20 found 8 variable coordinates
21 found 0 constant coordinates
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
25 CLSCF::init: total charge = 0
26
27 docc = [ 10 ]
28 nbasis = 14
29
30 CLSCF::init: total charge = 0
31
32 docc = [ 10 ]
33 nbasis = 14
34
35 Molecular formula H4O2
36
37 MPQC options:
38 matrixkit = <ReplSCMatrixKit>
39 filename = symm3_h2ostack_c1_scfsto3gauto
40 restart_file = symm3_h2ostack_c1_scfsto3gauto.ckpt
41 restart = no
42 checkpoint = no
43 savestate = no
44 do_energy = yes
45 do_gradient = yes
46 optimize = no
47 write_pdb = no
48 print_mole = yes
49 print_timings = yes
50
51 SCF::compute: energy accuracy = 1.0000000e-08
52
53 integral intermediate storage = 80376 bytes
54 integral cache = 31917944 bytes
55 Using symmetric orthogonalization.
56 n(SO): 14
57 Maximum orthogonalization residual = 2.46627
58 Minimum orthogonalization residual = 0.276486
59 Using symmetric orthogonalization.
60 n(SO): 14
61 Maximum orthogonalization residual = 2.46627
62 Minimum orthogonalization residual = 0.276486
63 Using guess wavefunction as starting vector
64
65 SCF::compute: energy accuracy = 1.0000000e-06
66
67 integral intermediate storage = 80376 bytes
68 integral cache = 31917944 bytes
69 Starting from core Hamiltonian guess
70
71 nuclear repulsion energy = 53.7399903911
72
73 7214 integrals
74 iter 1 energy = -148.6535946951 delta = 5.84055e-01
75 7210 integrals
76 iter 2 energy = -149.2720143289 delta = 1.68875e-01
77 7218 integrals
78 iter 3 energy = -149.3163729900 delta = 5.61158e-02
79 7208 integrals
80 iter 4 energy = -149.3211625080 delta = 2.60922e-02
81 7204 integrals
82 iter 5 energy = -149.3214999882 delta = 6.29238e-03
83 7218 integrals
84 iter 6 energy = -149.3215737004 delta = 3.34645e-03
85 7208 integrals
86 iter 7 energy = -149.3215761890 delta = 5.83472e-04
87 7218 integrals
88 iter 8 energy = -149.3215764147 delta = 1.92384e-04
89 7218 integrals
90 iter 9 energy = -149.3215764159 delta = 7.82700e-06
91 7210 integrals
92 iter 10 energy = -149.3215764160 delta = 2.98185e-06
93 7208 integrals
94 iter 11 energy = -149.3215764162 delta = 3.35068e-06
95 7218 integrals
96 iter 12 energy = -149.3215764164 delta = 1.27126e-05
97 7218 integrals
98 iter 13 energy = -149.3215764165 delta = 1.61553e-05
99
100 HOMO is 10 A = 0.030557
101 LUMO is 11 A = 0.475050
102
103 total scf energy = -149.3215764165
104
105 nuclear repulsion energy = 53.7399903911
106
107 7214 integrals
108 iter 1 energy = -149.3215763313 delta = 6.14679e-01
109 7252 integrals
110 iter 2 energy = -149.3215764164 delta = 5.93725e-07
111 7218 integrals
112 iter 3 energy = -149.3215764164 delta = 2.25519e-07
113 7218 integrals
114 iter 4 energy = -149.3215764164 delta = 1.41788e-07
115 7218 integrals
116 iter 5 energy = -149.3215764164 delta = 2.26973e-07
117 7217 integrals
118 iter 6 energy = -149.3215764164 delta = 1.38159e-07
119 7218 integrals
120 iter 7 energy = -149.3215764164 delta = 7.18843e-08
121 7332 integrals
122 iter 8 energy = -149.3215764164 delta = 1.16632e-08
123 7218 integrals
124 iter 9 energy = -149.3215764164 delta = 1.06712e-08
125
126 HOMO is 10 A = 0.030557
127 LUMO is 11 A = 0.475050
128
129 total scf energy = -149.3215764164
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 O -0.0000073110 -1.1011552571 -0.0489042756
135 2 H 0.0064673906 -0.0497659446 0.0244330251
136 3 H -0.0064653938 -0.0497504077 0.0244335553
137 4 O 0.0000037663 1.1010556224 -0.0488477079
138 5 H 0.0064715930 0.0498114267 0.0244417141
139 6 H -0.0064700450 0.0498045604 0.0244436891
140
141 Value of the MolecularEnergy: -149.3215764164
142
143
144 Gradient of the MolecularEnergy:
145 1 -0.0000057429
146 2 0.0343722287
147 3 -0.9243891846
148 4 -0.0000047649
149 5 -0.0000409831
150 6 -0.0073125199
151 7 0.0000781548
152 8 -0.7872375171
153
154 Function Parameters:
155 value_accuracy = 9.858081e-09 (1.000000e-08) (computed)
156 gradient_accuracy = 9.858081e-07 (1.000000e-06) (computed)
157 hessian_accuracy = 0.000000e+00 (1.000000e-04)
158
159 Molecular Coordinates:
160 IntMolecularCoor Parameters:
161 update_bmat = no
162 scale_bonds = 1.0000000000
163 scale_bends = 1.0000000000
164 scale_tors = 1.0000000000
165 scale_outs = 1.0000000000
166 symmetry_tolerance = 1.000000e-05
167 simple_tolerance = 1.000000e-03
168 coordinate_tolerance = 1.000000e-07
169 have_fixed_values = 0
170 max_update_steps = 100
171 max_update_disp = 0.500000
172 have_fixed_values = 0
173
174 Molecular formula: H4O2
175 molecule<Molecule>: (
176 symmetry = c1
177 unit = "angstrom"
178 { n atoms geometry }={
179 1 O [ 0.0000000000 0.7000027979 0.0620074889]
180 2 H [ 0.7839759000 0.7000027979 -0.4920519211]
181 3 H [ -0.7839759000 0.7000027979 -0.4920519211]
182 4 O [ 0.0000000000 -0.6999972021 0.0620074889]
183 5 H [ 0.7839759000 -0.6999972021 -0.4920519211]
184 6 H [ -0.7839759000 -0.7000972021 -0.4920519211]
185 }
186 )
187 Atomic Masses:
188 15.99491 1.00783 1.00783 15.99491 1.00783
189 1.00783
190
191 Bonds:
192 STRE s1 0.96000 1 2 O-H
193 STRE s2 0.96000 1 3 O-H
194 STRE s3 1.40000 1 4 O-O
195 STRE s4 0.96000 4 5 O-H
196 STRE s5 0.96000 4 6 O-H
197 Bends:
198 BEND b1 109.50000 2 1 3 H-O-H
199 BEND b2 90.00000 2 1 4 H-O-O
200 BEND b3 90.00000 3 1 4 H-O-O
201 BEND b4 90.00000 1 4 5 O-O-H
202 BEND b5 90.00597 1 4 6 O-O-H
203 BEND b6 109.50000 5 4 6 H-O-H
204 Torsions:
205 TORS t1 -0.00000 2 1 4 5 H-O-O-H
206 TORS t2 109.50000 3 1 4 5 H-O-O-H
207 TORS t3 -109.50000 2 1 4 6 H-O-O-H
208 TORS t4 -0.00000 3 1 4 6 H-O-O-H
209 Out of Plane:
210 OUT o1 -70.50000 2 1 3 4 H-O-H-O
211 OUT o2 70.50000 3 1 2 4 H-O-H-O
212 OUT o3 -70.50000 5 4 1 6 H-O-O-H
213 OUT o4 70.50000 6 4 1 5 H-O-O-H
214
215 SymmMolecularCoor Parameters:
216 change_coordinates = no
217 transform_hessian = yes
218 max_kappa2 = 10.000000
219
220 GaussianBasisSet:
221 nbasis = 14
222 nshell = 8
223 nprim = 24
224 name = "STO-3G"
225 Natural Population Analysis:
226 n atom charge ne(S) ne(P)
227 1 O -0.338360 3.728798 4.609562
228 2 H 0.169167 0.830833
229 3 H 0.169169 0.830831
230 4 O -0.338351 3.728880 4.609471
231 5 H 0.169190 0.830810
232 6 H 0.169186 0.830814
233
234 SCF Parameters:
235 maxiter = 40
236 density_reset_frequency = 10
237 level_shift = 0.000000
238
239 CLSCF Parameters:
240 charge = 0.0000000000
241 ndocc = 10
242 docc = [ 10 ]
243
244 The following keywords in "symm3_h2ostack_c1_scfsto3gauto.in" were ignored:
245 mpqc:mole:guess_wavefunction:multiplicity
246 mpqc:mole:multiplicity
247
248 CPU Wall
249mpqc: 0.58 0.59
250 NAO: 0.01 0.01
251 calc: 0.43 0.43
252 compute gradient: 0.20 0.22
253 nuc rep: 0.00 0.00
254 one electron gradient: 0.03 0.03
255 overlap gradient: 0.00 0.01
256 two electron gradient: 0.17 0.19
257 contribution: 0.10 0.11
258 start thread: 0.10 0.11
259 stop thread: 0.00 0.00
260 setup: 0.07 0.07
261 vector: 0.22 0.21
262 density: 0.02 0.00
263 evals: 0.00 0.00
264 extrap: 0.00 0.01
265 fock: 0.08 0.06
266 accum: 0.00 0.00
267 ao_gmat: 0.06 0.06
268 start thread: 0.06 0.05
269 stop thread: 0.00 0.01
270 init pmax: 0.00 0.00
271 local data: 0.00 0.00
272 setup: 0.01 0.00
273 sum: 0.00 0.00
274 symm: 0.01 0.00
275 vector: 0.10 0.11
276 density: 0.00 0.00
277 evals: 0.01 0.01
278 extrap: 0.03 0.01
279 fock: 0.04 0.07
280 accum: 0.00 0.00
281 ao_gmat: 0.04 0.06
282 start thread: 0.04 0.05
283 stop thread: 0.00 0.01
284 init pmax: 0.00 0.00
285 local data: 0.00 0.00
286 setup: 0.00 0.00
287 sum: 0.00 0.00
288 symm: 0.00 0.00
289 input: 0.14 0.14
290
291 End Time: Sun Apr 7 06:10:21 2002
292
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