source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1sym.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: 8.4 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 14:15:52 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 WARNING: 13 basis functions ignored in symmetric orthogonalization.
69 Using symmetric orthogonalization.
70 n(SO): 17 2 11 6
71 Maximum orthogonalization residual = 6.20016
72 Minimum orthogonalization residual = 0.375606
73 The number of electrons in the projected density = 9.90103
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 36
77
78 Molecular formula H2O
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = orthog_h2oscf6311ppgssc2vt1sym
83 restart_file = orthog_h2oscf6311ppgssc2vt1sym.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94 SCF::compute: energy accuracy = 1.0000000e-08
95
96 integral intermediate storage = 277872 bytes
97 integral cache = 31711472 bytes
98 nuclear repulsion energy = 9.2104861547
99
100 150627 integrals
101 iter 1 energy = -75.5025948311 delta = 7.08586e-02
102 150927 integrals
103 iter 2 energy = -75.7092599097 delta = 1.68839e-02
104 150911 integrals
105 iter 3 energy = -75.7233661931 delta = 4.23066e-03
106 150928 integrals
107 iter 4 energy = -75.7246454531 delta = 1.10644e-03
108 150917 integrals
109 iter 5 energy = -75.7247784511 delta = 4.94885e-04
110 150928 integrals
111 iter 6 energy = -75.7247823789 delta = 4.83441e-05
112 150896 integrals
113 iter 7 energy = -75.7247826645 delta = 2.05415e-05
114 150852 integrals
115 iter 8 energy = -75.7247826936 delta = 7.62510e-06
116 150928 integrals
117 iter 9 energy = -75.7247827034 delta = 9.14919e-07
118 150911 integrals
119 iter 10 energy = -75.7247827034 delta = 1.05050e-07
120 150928 integrals
121 iter 11 energy = -75.7247827034 delta = 3.91175e-08
122
123 HOMO is 1 B2 = -0.559438
124 LUMO is 4 A1 = -0.000000
125
126 total scf energy = -75.7247827034
127
128 SCF::compute: gradient accuracy = 1.0000000e-06
129
130 Total Gradient:
131 1 O -0.0000000000 0.0000000000 0.1775051210
132 2 H 0.1286567933 0.0000000000 -0.0887525605
133 3 H -0.1286567933 -0.0000000000 -0.0887525605
134
135 Value of the MolecularEnergy: -75.7247827034
136
137
138 Gradient of the MolecularEnergy:
139 1 -0.1659029817
140 2 0.1460774219
141
142 Function Parameters:
143 value_accuracy = 7.869135e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 7.869135e-07 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: H2O
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 O [ 0.0000000000 0.0000000000 0.3700000000]
168 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
169 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
170 }
171 )
172 Atomic Masses:
173 15.99491 1.00783 1.00783
174
175 Bonds:
176 STRE s1 0.95441 1 2 O-H
177 STRE s2 0.95441 1 3 O-H
178 Bends:
179 BEND b1 109.62251 2 1 3 H-O-H
180
181 SymmMolecularCoor Parameters:
182 change_coordinates = no
183 transform_hessian = yes
184 max_kappa2 = 10.000000
185
186 GaussianBasisSet:
187 nbasis = 36
188 nshell = 16
189 nprim = 27
190 name = "6-311++G**"
191 Natural Population Analysis:
192 n atom charge ne(S) ne(P) ne(D)
193 1 O -0.918531 3.639279 5.272756 0.006496
194 2 H 0.459265 0.529129 0.011606
195 3 H 0.459265 0.529129 0.011606
196
197 SCF Parameters:
198 maxiter = 40
199 density_reset_frequency = 10
200 level_shift = 0.000000
201
202 CLSCF Parameters:
203 charge = 0.0000000000
204 ndocc = 5
205 docc = [ 3 0 1 1 ]
206
207 The following keywords in "orthog_h2oscf6311ppgssc2vt1sym.in" were ignored:
208 mpqc:mole:guess_wavefunction:multiplicity
209 mpqc:mole:multiplicity
210
211 CPU Wall
212mpqc: 0.99 1.02
213 NAO: 0.05 0.04
214 calc: 0.74 0.78
215 compute gradient: 0.30 0.34
216 nuc rep: 0.00 0.00
217 one electron gradient: 0.03 0.03
218 overlap gradient: 0.01 0.01
219 two electron gradient: 0.26 0.29
220 contribution: 0.13 0.17
221 start thread: 0.13 0.14
222 stop thread: 0.00 0.03
223 setup: 0.13 0.13
224 vector: 0.43 0.44
225 density: 0.00 0.00
226 evals: 0.01 0.01
227 extrap: 0.02 0.02
228 fock: 0.38 0.38
229 accum: 0.00 0.00
230 ao_gmat: 0.24 0.25
231 start thread: 0.24 0.23
232 stop thread: 0.00 0.01
233 init pmax: 0.00 0.00
234 local data: 0.00 0.00
235 setup: 0.06 0.05
236 sum: 0.00 0.00
237 symm: 0.07 0.06
238 input: 0.20 0.20
239 vector: 0.05 0.04
240 density: 0.00 0.00
241 evals: 0.00 0.00
242 extrap: 0.00 0.01
243 fock: 0.04 0.02
244 accum: 0.00 0.00
245 ao_gmat: 0.01 0.01
246 start thread: 0.01 0.00
247 stop thread: 0.00 0.00
248 init pmax: 0.00 0.00
249 local data: 0.00 0.00
250 setup: 0.00 0.01
251 sum: 0.00 0.00
252 symm: 0.03 0.01
253
254 End Time: Sat Apr 6 14:15:53 2002
255
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