source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1gs.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: 8.5 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 14:15:51 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
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 CLSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 2 1
30 Maximum orthogonalization residual = 1.91709
31 Minimum orthogonalization residual = 0.341238
32 docc = [ 3 0 1 1 ]
33 nbasis = 7
34
35 CLSCF::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 integral intermediate storage = 31876 bytes
42 integral cache = 31967676 bytes
43 nuclear repulsion energy = 9.2104861547
44
45 565 integrals
46 iter 1 energy = -74.6502873692 delta = 7.46840e-01
47 565 integrals
48 iter 2 energy = -74.9396377448 delta = 2.26644e-01
49 565 integrals
50 iter 3 energy = -74.9587707069 delta = 6.77230e-02
51 565 integrals
52 iter 4 energy = -74.9598296477 delta = 1.97077e-02
53 565 integrals
54 iter 5 energy = -74.9598805126 delta = 4.60729e-03
55 565 integrals
56 iter 6 energy = -74.9598807963 delta = 3.15131e-04
57 565 integrals
58 iter 7 energy = -74.9598807973 delta = 2.01451e-05
59
60 HOMO is 1 B2 = -0.387218
61 LUMO is 4 A1 = 0.598273
62
63 total scf energy = -74.9598807973
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using Gram-Schmidt orthogonalization.
69 n(SO): 17 2 11 6
70 n(orthog SO): 16 2 9 6
71 WARNING: 3 basis functions discarded.
72 Maximum orthogonalization residual = 1
73 Minimum orthogonalization residual = 0.0964867
74 The number of electrons in the projected density = 9.99345
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 36
78
79 Molecular formula H2O
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = orthog_h2oscf6311ppgssc2vt1gs
84 restart_file = orthog_h2oscf6311ppgssc2vt1gs.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 integral intermediate storage = 277872 bytes
98 integral cache = 31711472 bytes
99 nuclear repulsion energy = 9.2104861547
100
101 147326 integrals
102 iter 1 energy = -75.7427383609 delta = 8.45371e-02
103 150822 integrals
104 iter 2 energy = -76.0352621803 delta = 2.69078e-02
105 150820 integrals
106 iter 3 energy = -76.0498703198 delta = 6.41265e-03
107 150822 integrals
108 iter 4 energy = -76.0520184558 delta = 2.05220e-03
109 150764 integrals
110 iter 5 energy = -76.0524787797 delta = 9.44177e-04
111 150792 integrals
112 iter 6 energy = -76.0525845083 delta = 6.60451e-04
113 150822 integrals
114 iter 7 energy = -76.0525853919 delta = 4.00333e-05
115 150734 integrals
116 iter 8 energy = -76.0525855155 delta = 1.69510e-05
117 150822 integrals
118 iter 9 energy = -76.0525855217 delta = 3.89405e-06
119 150745 integrals
120 iter 10 energy = -76.0525855218 delta = 7.61642e-07
121 150822 integrals
122 iter 11 energy = -76.0525855218 delta = 1.13287e-07
123 150801 integrals
124 iter 12 energy = -76.0525855218 delta = 7.52282e-08
125
126 HOMO is 1 B2 = -0.508519
127 LUMO is 4 A1 = 0.043806
128
129 total scf energy = -76.0525855218
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 O 0.0000000000 0.0000000000 0.0095015512
135 2 H 0.0171173646 -0.0000000000 -0.0047507756
136 3 H -0.0171173646 -0.0000000000 -0.0047507756
137
138 Value of the MolecularEnergy: -76.0525855218
139
140
141 Gradient of the MolecularEnergy:
142 1 -0.0109351593
143 2 0.0235881027
144
145 Function Parameters:
146 value_accuracy = 6.193583e-09 (1.000000e-08) (computed)
147 gradient_accuracy = 6.193583e-07 (1.000000e-06) (computed)
148 hessian_accuracy = 0.000000e+00 (1.000000e-04)
149
150 Molecular Coordinates:
151 IntMolecularCoor Parameters:
152 update_bmat = no
153 scale_bonds = 1.0000000000
154 scale_bends = 1.0000000000
155 scale_tors = 1.0000000000
156 scale_outs = 1.0000000000
157 symmetry_tolerance = 1.000000e-05
158 simple_tolerance = 1.000000e-03
159 coordinate_tolerance = 1.000000e-07
160 have_fixed_values = 0
161 max_update_steps = 100
162 max_update_disp = 0.500000
163 have_fixed_values = 0
164
165 Molecular formula: H2O
166 molecule<Molecule>: (
167 symmetry = c2v
168 unit = "angstrom"
169 { n atoms geometry }={
170 1 O [ 0.0000000000 0.0000000000 0.3700000000]
171 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
172 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
173 }
174 )
175 Atomic Masses:
176 15.99491 1.00783 1.00783
177
178 Bonds:
179 STRE s1 0.95441 1 2 O-H
180 STRE s2 0.95441 1 3 O-H
181 Bends:
182 BEND b1 109.62251 2 1 3 H-O-H
183
184 SymmMolecularCoor Parameters:
185 change_coordinates = no
186 transform_hessian = yes
187 max_kappa2 = 10.000000
188
189 GaussianBasisSet:
190 nbasis = 36
191 nshell = 16
192 nprim = 27
193 name = "6-311++G**"
194 Natural Population Analysis:
195 n atom charge ne(S) ne(P) ne(D)
196 1 O -0.928743 3.734483 5.186742 0.007518
197 2 H 0.464371 0.532692 0.002937
198 3 H 0.464371 0.532692 0.002937
199
200 SCF Parameters:
201 maxiter = 40
202 density_reset_frequency = 10
203 level_shift = 0.000000
204
205 CLSCF Parameters:
206 charge = 0.0000000000
207 ndocc = 5
208 docc = [ 3 0 1 1 ]
209
210 The following keywords in "orthog_h2oscf6311ppgssc2vt1gs.in" were ignored:
211 mpqc:mole:guess_wavefunction:multiplicity
212 mpqc:mole:multiplicity
213
214 CPU Wall
215mpqc: 0.98 1.05
216 NAO: 0.04 0.04
217 calc: 0.74 0.81
218 compute gradient: 0.31 0.34
219 nuc rep: 0.00 0.00
220 one electron gradient: 0.03 0.03
221 overlap gradient: 0.01 0.01
222 two electron gradient: 0.27 0.29
223 contribution: 0.14 0.17
224 start thread: 0.14 0.14
225 stop thread: 0.00 0.03
226 setup: 0.13 0.12
227 vector: 0.43 0.47
228 density: 0.01 0.01
229 evals: 0.02 0.01
230 extrap: 0.02 0.02
231 fock: 0.34 0.40
232 accum: 0.00 0.00
233 ao_gmat: 0.23 0.26
234 start thread: 0.23 0.25
235 stop thread: 0.00 0.01
236 init pmax: 0.00 0.00
237 local data: 0.01 0.00
238 setup: 0.04 0.06
239 sum: 0.00 0.00
240 symm: 0.06 0.07
241 input: 0.20 0.20
242 vector: 0.05 0.04
243 density: 0.00 0.00
244 evals: 0.00 0.00
245 extrap: 0.02 0.01
246 fock: 0.02 0.02
247 accum: 0.00 0.00
248 ao_gmat: 0.00 0.01
249 start thread: 0.00 0.00
250 stop thread: 0.00 0.00
251 init pmax: 0.00 0.00
252 local data: 0.00 0.00
253 setup: 0.00 0.01
254 sum: 0.00 0.00
255 symm: 0.02 0.01
256
257 End Time: Sat Apr 6 14:15:52 2002
258
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