source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2oscf631ppgssc2v.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 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n92
7 Start Time: Sun Jan 9 18:46:19 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/6-31PPgSS.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 2 1
33 Maximum orthogonalization residual = 1.91709
34 Minimum orthogonalization residual = 0.341238
35 docc = [ 3 0 1 1 ]
36 nbasis = 7
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 15938 bytes
45 integral cache = 31983614 bytes
46 nuclear repulsion energy = 9.2104861547
47
48 565 integrals
49 iter 1 energy = -74.6502873692 delta = 7.46840e-01
50 565 integrals
51 iter 2 energy = -74.9396377448 delta = 2.26644e-01
52 565 integrals
53 iter 3 energy = -74.9587707069 delta = 6.77230e-02
54 565 integrals
55 iter 4 energy = -74.9598296477 delta = 1.97077e-02
56 565 integrals
57 iter 5 energy = -74.9598805126 delta = 4.60729e-03
58 565 integrals
59 iter 6 energy = -74.9598807963 delta = 3.15131e-04
60 565 integrals
61 iter 7 energy = -74.9598807973 delta = 2.01451e-05
62
63 HOMO is 1 B2 = -0.387218
64 LUMO is 4 A1 = 0.598273
65
66 total scf energy = -74.9598807973
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 10
71 Using symmetric orthogonalization.
72 n(basis): 15 2 9 5
73 Maximum orthogonalization residual = 6.23724
74 Minimum orthogonalization residual = 0.012969
75 The number of electrons in the projected density = 9.96899
76
77 docc = [ 3 0 1 1 ]
78 nbasis = 31
79
80 Molecular formula H2O
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_h2oscf631ppgssc2v
85 restart_file = basis1_h2oscf631ppgssc2v.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 130299 bytes
100 integral cache = 31861765 bytes
101 nuclear repulsion energy = 9.2104861547
102
103 88891 integrals
104 iter 1 energy = -75.8421385076 delta = 1.33425e-01
105 88891 integrals
106 iter 2 energy = -76.0069222737 delta = 2.84252e-02
107 88891 integrals
108 iter 3 energy = -76.0250539659 delta = 1.00250e-02
109 88891 integrals
110 iter 4 energy = -76.0300410285 delta = 3.69777e-03
111 88891 integrals
112 iter 5 energy = -76.0307867089 delta = 2.14689e-03
113 88891 integrals
114 iter 6 energy = -76.0308199044 delta = 5.14531e-04
115 88891 integrals
116 iter 7 energy = -76.0308204766 delta = 5.00782e-05
117 88891 integrals
118 iter 8 energy = -76.0308205471 delta = 2.06258e-05
119 88891 integrals
120 iter 9 energy = -76.0308205490 delta = 3.37249e-06
121 88891 integrals
122 iter 10 energy = -76.0308205491 delta = 6.69601e-07
123 88891 integrals
124 iter 11 energy = -76.0308205491 delta = 1.74095e-07
125 88891 integrals
126 iter 12 energy = -76.0308205491 delta = 5.60602e-08
127 88891 integrals
128 iter 13 energy = -76.0308205491 delta = 1.77294e-08
129
130 HOMO is 1 B2 = -0.508021
131 LUMO is 4 A1 = 0.042613
132
133 total scf energy = -76.0308205491
134
135 SCF::compute: gradient accuracy = 1.0000000e-06
136
137 Total Gradient:
138 1 O -0.0000000000 0.0000000000 0.0084679965
139 2 H 0.0141324442 -0.0000000000 -0.0042339983
140 3 H -0.0141324442 -0.0000000000 -0.0042339983
141Value of the MolecularEnergy: -76.0308205491
142
143
144 Gradient of the MolecularEnergy:
145 1 -0.0095201362
146 2 0.0192914192
147
148 Function Parameters:
149 value_accuracy = 2.240519e-09 (1.000000e-08) (computed)
150 gradient_accuracy = 2.240519e-07 (1.000000e-06) (computed)
151 hessian_accuracy = 0.000000e+00 (1.000000e-04)
152
153 Molecular Coordinates:
154 IntMolecularCoor Parameters:
155 update_bmat = no
156 scale_bonds = 1.0000000000
157 scale_bends = 1.0000000000
158 scale_tors = 1.0000000000
159 scale_outs = 1.0000000000
160 symmetry_tolerance = 1.000000e-05
161 simple_tolerance = 1.000000e-03
162 coordinate_tolerance = 1.000000e-07
163 have_fixed_values = 0
164 max_update_steps = 100
165 max_update_disp = 0.500000
166 have_fixed_values = 0
167
168 Molecular formula: H2O
169 molecule<Molecule>: (
170 symmetry = c2v
171 unit = "angstrom"
172 { n atoms geometry }={
173 1 O [ 0.0000000000 0.0000000000 0.3700000000]
174 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
175 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
176 }
177 )
178 Atomic Masses:
179 15.99491 1.00783 1.00783
180
181 Bonds:
182 STRE s1 0.95441 1 2 O-H
183 STRE s2 0.95441 1 3 O-H
184 Bends:
185 BEND b1 109.62251 2 1 3 H-O-H
186
187 SymmMolecularCoor Parameters:
188 change_coordinates = no
189 transform_hessian = yes
190 max_kappa2 = 10.000000
191
192 GaussianBasisSet:
193 nbasis = 31
194 nshell = 13
195 nprim = 24
196 name = "6-31++G**"
197 Natural Population Analysis:
198 n atom charge ne(S) ne(P) ne(D)
199 1 O -0.993582 3.744557 5.238162 0.010864
200 2 H 0.496791 0.501147 0.002061
201 3 H 0.496791 0.501147 0.002061
202
203 SCF Parameters:
204 maxiter = 40
205 density_reset_frequency = 10
206 level_shift = 0.000000
207
208 CLSCF Parameters:
209 charge = 0.0000000000
210 ndocc = 5
211 docc = [ 3 0 1 1 ]
212
213 The following keywords in "basis1_h2oscf631ppgssc2v.in" were ignored:
214 mpqc:mole:guess_wavefunction:multiplicity
215 mpqc:mole:multiplicity
216
217 CPU Wall
218mpqc: 0.37 0.39
219 NAO: 0.02 0.02
220 calc: 0.26 0.26
221 compute gradient: 0.09 0.09
222 nuc rep: 0.00 0.00
223 one electron gradient: 0.01 0.01
224 overlap gradient: 0.01 0.01
225 two electron gradient: 0.07 0.07
226 contribution: 0.05 0.05
227 start thread: 0.05 0.05
228 stop thread: 0.00 0.00
229 setup: 0.02 0.02
230 vector: 0.17 0.17
231 density: 0.01 0.00
232 evals: 0.00 0.01
233 extrap: 0.01 0.01
234 fock: 0.14 0.14
235 accum: 0.00 0.00
236 ao_gmat: 0.08 0.09
237 start thread: 0.08 0.09
238 stop thread: 0.00 0.00
239 init pmax: 0.00 0.00
240 local data: 0.01 0.00
241 setup: 0.02 0.02
242 sum: 0.00 0.00
243 symm: 0.03 0.03
244 input: 0.09 0.11
245 vector: 0.02 0.02
246 density: 0.00 0.00
247 evals: 0.00 0.00
248 extrap: 0.00 0.00
249 fock: 0.02 0.01
250 accum: 0.00 0.00
251 ao_gmat: 0.00 0.00
252 start thread: 0.00 0.00
253 stop thread: 0.00 0.00
254 init pmax: 0.00 0.00
255 local data: 0.00 0.00
256 setup: 0.00 0.00
257 sum: 0.00 0.00
258 symm: 0.01 0.00
259
260 End Time: Sun Jan 9 18:46:20 2005
261
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