source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_h2ostack_c2v_scfsto3gauto.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: 9.4 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: 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 c2v
15
16 IntCoorGen: generated 19 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 12 coordinates
20 found 4 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 Starting from core Hamiltonian guess
28
29 Using symmetric orthogonalization.
30 n(SO): 5 2 2 5
31 Maximum orthogonalization residual = 2.4663
32 Minimum orthogonalization residual = 0.276481
33 docc = [ 4 1 1 4 ]
34 nbasis = 14
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 5 2 2 5
40 Maximum orthogonalization residual = 2.4663
41 Minimum orthogonalization residual = 0.276481
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 80376 bytes
47 integral cache = 31917944 bytes
48 nuclear repulsion energy = 53.7401465473
49
50 2829 integrals
51 iter 1 energy = -148.6535863778 delta = 5.89972e-01
52 2828 integrals
53 iter 2 energy = -149.2720059486 delta = 1.74667e-01
54 2831 integrals
55 iter 3 energy = -149.3164057107 delta = 5.67180e-02
56 2827 integrals
57 iter 4 energy = -149.3211409602 delta = 2.58473e-02
58 2826 integrals
59 iter 5 energy = -149.3214939424 delta = 6.80631e-03
60 2831 integrals
61 iter 6 energy = -149.3215640880 delta = 3.28037e-03
62 2827 integrals
63 iter 7 energy = -149.3215667699 delta = 6.46400e-04
64 2831 integrals
65 iter 8 energy = -149.3215670052 delta = 1.95215e-04
66 2831 integrals
67 iter 9 energy = -149.3215670062 delta = 8.01440e-06
68
69 HOMO is 4 B2 = 0.030553
70 LUMO is 5 A1 = 0.475039
71
72 total scf energy = -149.3215670062
73
74 docc = [ 4 1 1 4 ]
75 nbasis = 14
76
77 Molecular formula H4O2
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = symm3_h2ostack_c2v_scfsto3gauto
82 restart_file = symm3_h2ostack_c2v_scfsto3gauto.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = yes
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 SCF::compute: energy accuracy = 1.0000000e-08
94
95 integral intermediate storage = 80376 bytes
96 integral cache = 31917944 bytes
97 nuclear repulsion energy = 53.7401465473
98
99 2829 integrals
100 iter 1 energy = -149.3215669212 delta = 6.20472e-01
101 2848 integrals
102 iter 2 energy = -149.3215670062 delta = 7.28503e-07
103 2831 integrals
104 iter 3 energy = -149.3215670062 delta = 2.62590e-07
105 2831 integrals
106 iter 4 energy = -149.3215670062 delta = 1.71651e-07
107 2831 integrals
108 iter 5 energy = -149.3215670062 delta = 1.94163e-07
109 2873 integrals
110 iter 6 energy = -149.3215670063 delta = 6.87156e-08
111
112 HOMO is 4 B2 = 0.030553
113 LUMO is 5 A1 = 0.475039
114
115 total scf energy = -149.3215670063
116
117 SCF::compute: gradient accuracy = 1.0000000e-06
118
119 Total Gradient:
120 1 O 0.0000000000 -1.1011108068 -0.0488739879
121 2 H 0.0064695581 -0.0497882064 0.0244369939
122 3 H -0.0064695581 -0.0497882064 0.0244369939
123 4 O -0.0000000000 1.1011108068 -0.0488739879
124 5 H 0.0064695581 0.0497882064 0.0244369939
125 6 H -0.0064695581 0.0497882064 0.0244369939
126
127 Value of the MolecularEnergy: -149.3215670063
128
129
130 Gradient of the MolecularEnergy:
131 1 0.0343702468
132 2 -0.9243926185
133 3 -0.0073075887
134 4 -0.7872615794
135
136 Function Parameters:
137 value_accuracy = 5.771286e-09 (1.000000e-08) (computed)
138 gradient_accuracy = 5.771286e-07 (1.000000e-06) (computed)
139 hessian_accuracy = 0.000000e+00 (1.000000e-04)
140
141 Molecular Coordinates:
142 IntMolecularCoor Parameters:
143 update_bmat = no
144 scale_bonds = 1.0000000000
145 scale_bends = 1.0000000000
146 scale_tors = 1.0000000000
147 scale_outs = 1.0000000000
148 symmetry_tolerance = 1.000000e-05
149 simple_tolerance = 1.000000e-03
150 coordinate_tolerance = 1.000000e-07
151 have_fixed_values = 0
152 max_update_steps = 100
153 max_update_disp = 0.500000
154 have_fixed_values = 0
155
156 Molecular formula: H4O2
157 molecule<Molecule>: (
158 symmetry = c2v
159 unit = "angstrom"
160 { n atoms geometry }={
161 1 O [ -0.0000000000 0.7000000000 0.0620074889]
162 2 H [ 0.7839759000 0.7000000000 -0.4920519211]
163 3 H [ -0.7839759000 0.7000000000 -0.4920519211]
164 4 O [ -0.0000000000 -0.7000000000 0.0620074889]
165 5 H [ 0.7839759000 -0.7000000000 -0.4920519211]
166 6 H [ -0.7839759000 -0.7000000000 -0.4920519211]
167 }
168 )
169 Atomic Masses:
170 15.99491 1.00783 1.00783 15.99491 1.00783
171 1.00783
172
173 Bonds:
174 STRE s1 0.96000 1 2 O-H
175 STRE s2 0.96000 1 3 O-H
176 STRE s3 1.40000 1 4 O-O
177 STRE s4 0.96000 4 5 O-H
178 STRE s5 0.96000 4 6 O-H
179 Bends:
180 BEND b1 109.50000 2 1 3 H-O-H
181 BEND b2 90.00000 2 1 4 H-O-O
182 BEND b3 90.00000 3 1 4 H-O-O
183 BEND b4 90.00000 1 4 5 O-O-H
184 BEND b5 90.00000 1 4 6 O-O-H
185 BEND b6 109.50000 5 4 6 H-O-H
186 Torsions:
187 TORS t1 -0.00000 2 1 4 5 H-O-O-H
188 TORS t2 109.50000 3 1 4 5 H-O-O-H
189 TORS t3 -109.50000 2 1 4 6 H-O-O-H
190 TORS t4 0.00000 3 1 4 6 H-O-O-H
191 Out of Plane:
192 OUT o1 -70.50000 2 1 3 4 H-O-H-O
193 OUT o2 70.50000 3 1 2 4 H-O-H-O
194 OUT o3 -70.50000 5 4 1 6 H-O-O-H
195 OUT o4 70.50000 6 4 1 5 H-O-O-H
196
197 SymmMolecularCoor Parameters:
198 change_coordinates = no
199 transform_hessian = yes
200 max_kappa2 = 10.000000
201
202 GaussianBasisSet:
203 nbasis = 14
204 nshell = 8
205 nprim = 24
206 name = "STO-3G"
207 Natural Population Analysis:
208 n atom charge ne(S) ne(P)
209 1 O -0.338358 3.728838 4.609521
210 2 H 0.169179 0.830821
211 3 H 0.169179 0.830821
212 4 O -0.338358 3.728838 4.609521
213 5 H 0.169179 0.830821
214 6 H 0.169179 0.830821
215
216 SCF Parameters:
217 maxiter = 40
218 density_reset_frequency = 10
219 level_shift = 0.000000
220
221 CLSCF Parameters:
222 charge = 0.0000000000
223 ndocc = 10
224 docc = [ 4 1 1 4 ]
225
226 The following keywords in "symm3_h2ostack_c2v_scfsto3gauto.in" were ignored:
227 mpqc:mole:guess_wavefunction:multiplicity
228 mpqc:mole:multiplicity
229
230 CPU Wall
231mpqc: 0.44 0.51
232 NAO: 0.02 0.01
233 calc: 0.18 0.25
234 compute gradient: 0.12 0.17
235 nuc rep: 0.00 0.00
236 one electron gradient: 0.03 0.03
237 overlap gradient: 0.01 0.01
238 two electron gradient: 0.08 0.13
239 contribution: 0.01 0.06
240 start thread: 0.01 0.02
241 stop thread: 0.00 0.03
242 setup: 0.07 0.07
243 vector: 0.05 0.08
244 density: 0.00 0.00
245 evals: 0.00 0.00
246 extrap: 0.01 0.01
247 fock: 0.02 0.04
248 accum: 0.00 0.00
249 ao_gmat: 0.01 0.02
250 start thread: 0.01 0.02
251 stop thread: 0.00 0.00
252 init pmax: 0.00 0.00
253 local data: 0.00 0.00
254 setup: 0.00 0.01
255 sum: 0.00 0.00
256 symm: 0.01 0.01
257 input: 0.24 0.25
258 vector: 0.08 0.09
259 density: 0.00 0.00
260 evals: 0.00 0.01
261 extrap: 0.01 0.01
262 fock: 0.06 0.06
263 accum: 0.00 0.00
264 ao_gmat: 0.02 0.02
265 start thread: 0.02 0.02
266 stop thread: 0.00 0.00
267 init pmax: 0.00 0.00
268 local data: 0.00 0.00
269 setup: 0.01 0.01
270 sum: 0.00 0.00
271 symm: 0.03 0.02
272
273 End Time: Sun Apr 7 06:10:22 2002
274
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