source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_h2sscfpc1c2v.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: 8.3 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n93
7 Start Time: Sun Jan 9 18:47:51 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/pc-1.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): 6 0 3 2
33 Maximum orthogonalization residual = 1.85534
34 Minimum orthogonalization residual = 0.317269
35 docc = [ 5 0 2 2 ]
36 nbasis = 11
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 = 20487 bytes
45 integral cache = 31978457 bytes
46 nuclear repulsion energy = 13.1448202884
47
48 2797 integrals
49 iter 1 energy = -394.0807044144 delta = 7.53776e-01
50 2795 integrals
51 iter 2 energy = -394.3040167919 delta = 1.64378e-01
52 2797 integrals
53 iter 3 energy = -394.3098964833 delta = 2.85771e-02
54 2796 integrals
55 iter 4 energy = -394.3101780191 delta = 7.47406e-03
56 2797 integrals
57 iter 5 energy = -394.3101840977 delta = 8.97384e-04
58 2796 integrals
59 iter 6 energy = -394.3101841923 delta = 1.51716e-04
60 2797 integrals
61 iter 7 energy = -394.3101842184 delta = 3.01669e-06
62
63 HOMO is 2 B2 = -0.277644
64 LUMO is 3 B1 = 0.498034
65
66 total scf energy = -394.3101842184
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 18
71 Using symmetric orthogonalization.
72 n(basis): 13 2 8 5
73 Maximum orthogonalization residual = 3.54755
74 Minimum orthogonalization residual = 0.0396057
75 The number of electrons in the projected density = 17.9575
76
77 docc = [ 5 0 2 2 ]
78 nbasis = 28
79
80 Molecular formula H2S
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_h2sscfpc1c2v
85 restart_file = basis2_h2sscfpc1c2v.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 = 215209 bytes
100 integral cache = 31778295 bytes
101 nuclear repulsion energy = 13.1448202884
102
103 55786 integrals
104 iter 1 energy = -398.4385402953 delta = 2.77187e-01
105 58159 integrals
106 iter 2 energy = -398.6662389714 delta = 5.61778e-02
107 57342 integrals
108 iter 3 energy = -398.6780304234 delta = 1.25596e-02
109 58276 integrals
110 iter 4 energy = -398.6791839927 delta = 4.06378e-03
111 57585 integrals
112 iter 5 energy = -398.6792953981 delta = 1.35167e-03
113 58321 integrals
114 iter 6 energy = -398.6792982348 delta = 2.49200e-04
115 58321 integrals
116 iter 7 energy = -398.6792982725 delta = 1.83396e-05
117 57761 integrals
118 iter 8 energy = -398.6792982752 delta = 6.31740e-06
119 57431 integrals
120 iter 9 energy = -398.6792982757 delta = 1.84660e-06
121 58321 integrals
122 iter 10 energy = -398.6792982756 delta = 2.18276e-07
123 57241 integrals
124 iter 11 energy = -398.6792982756 delta = 3.08086e-08
125
126 HOMO is 2 B2 = -0.383062
127 LUMO is 6 A1 = 0.143148
128
129 total scf energy = -398.6792982756
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 S 0.0000000000 0.0000000000 -0.0210131359
135 2 H -0.0051441615 -0.0000000000 0.0105065680
136 3 H 0.0051441615 -0.0000000000 0.0105065680
137Value of the MolecularEnergy: -398.6792982756
138
139
140 Gradient of the MolecularEnergy:
141 1 -0.0183501954
142 2 0.0047378765
143
144 Function Parameters:
145 value_accuracy = 8.554218e-09 (1.000000e-08) (computed)
146 gradient_accuracy = 8.554218e-07 (1.000000e-06) (computed)
147 hessian_accuracy = 0.000000e+00 (1.000000e-04)
148
149 Molecular Coordinates:
150 IntMolecularCoor Parameters:
151 update_bmat = no
152 scale_bonds = 1.0000000000
153 scale_bends = 1.0000000000
154 scale_tors = 1.0000000000
155 scale_outs = 1.0000000000
156 symmetry_tolerance = 1.000000e-05
157 simple_tolerance = 1.000000e-03
158 coordinate_tolerance = 1.000000e-07
159 have_fixed_values = 0
160 max_update_steps = 100
161 max_update_disp = 0.500000
162 have_fixed_values = 0
163
164 Molecular formula: H2S
165 molecule<Molecule>: (
166 symmetry = c2v
167 unit = "angstrom"
168 { n atoms geometry }={
169 1 S [ 0.0000000000 0.0000000000 0.5802901601]
170 2 H [ 0.9900398836 0.0000000000 -0.2851450800]
171 3 H [ -0.9900398836 -0.0000000000 -0.2851450800]
172 }
173 )
174 Atomic Masses:
175 31.97207 1.00783 1.00783
176
177 Bonds:
178 STRE s1 1.31497 1 2 S-H
179 STRE s2 1.31497 1 3 S-H
180 Bends:
181 BEND b1 97.68387 2 1 3 H-S-H
182
183 SymmMolecularCoor Parameters:
184 change_coordinates = no
185 transform_hessian = yes
186 max_kappa2 = 10.000000
187
188 GaussianBasisSet:
189 nbasis = 28
190 nshell = 14
191 nprim = 49
192 name = "pc-1"
193 Natural Population Analysis:
194 n atom charge ne(S) ne(P) ne(D)
195 1 S -0.301231 5.717593 10.559750 0.023888
196 2 H 0.150616 0.845293 0.004092
197 3 H 0.150616 0.845293 0.004092
198
199 SCF Parameters:
200 maxiter = 40
201 density_reset_frequency = 10
202 level_shift = 0.000000
203
204 CLSCF Parameters:
205 charge = 0.0000000000
206 ndocc = 9
207 docc = [ 5 0 2 2 ]
208
209 The following keywords in "basis2_h2sscfpc1c2v.in" were ignored:
210 mpqc:mole:guess_wavefunction:multiplicity
211 mpqc:mole:multiplicity
212
213 CPU Wall
214mpqc: 1.01 1.00
215 NAO: 0.02 0.02
216 calc: 0.88 0.88
217 compute gradient: 0.37 0.38
218 nuc rep: 0.00 0.00
219 one electron gradient: 0.02 0.02
220 overlap gradient: 0.00 0.01
221 two electron gradient: 0.35 0.35
222 contribution: 0.21 0.21
223 start thread: 0.21 0.21
224 stop thread: 0.00 0.00
225 setup: 0.14 0.14
226 vector: 0.50 0.50
227 density: 0.00 0.00
228 evals: 0.00 0.01
229 extrap: 0.01 0.01
230 fock: 0.46 0.45
231 accum: 0.00 0.00
232 ao_gmat: 0.39 0.40
233 start thread: 0.39 0.40
234 stop thread: 0.00 0.00
235 init pmax: 0.00 0.00
236 local data: 0.01 0.00
237 setup: 0.03 0.02
238 sum: 0.00 0.00
239 symm: 0.03 0.02
240 input: 0.11 0.10
241 vector: 0.03 0.03
242 density: 0.01 0.00
243 evals: 0.01 0.00
244 extrap: 0.00 0.00
245 fock: 0.00 0.02
246 accum: 0.00 0.00
247 ao_gmat: 0.00 0.01
248 start thread: 0.00 0.01
249 stop thread: 0.00 0.00
250 init pmax: 0.00 0.00
251 local data: 0.00 0.00
252 setup: 0.00 0.00
253 sum: 0.00 0.00
254 symm: 0.00 0.01
255
256 End Time: Sun Jan 9 18:47:52 2005
257
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