source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_h2sscfsto6gc2v.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: 7.9 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@n85
7 Start Time: Sun Jan 9 18:49:46 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/sto-6g.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): 6 0 3 2
73 Maximum orthogonalization residual = 1.8584
74 Minimum orthogonalization residual = 0.317014
75 The number of electrons in the projected density = 17.9938
76
77 docc = [ 5 0 2 2 ]
78 nbasis = 11
79
80 Molecular formula H2S
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_h2sscfsto6gc2v
85 restart_file = basis2_h2sscfsto6gc2v.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 = 58287 bytes
100 integral cache = 31940657 bytes
101 nuclear repulsion energy = 13.1448202884
102
103 2797 integrals
104 iter 1 energy = -397.3093175206 delta = 7.57485e-01
105 2797 integrals
106 iter 2 energy = -397.3095302619 delta = 2.95178e-03
107 2797 integrals
108 iter 3 energy = -397.3095357788 delta = 7.99648e-04
109 2795 integrals
110 iter 4 energy = -397.3095364425 delta = 2.96387e-04
111 2797 integrals
112 iter 5 energy = -397.3095362317 delta = 4.32410e-05
113 2797 integrals
114 iter 6 energy = -397.3095362318 delta = 4.08256e-06
115 2797 integrals
116 iter 7 energy = -397.3095362318 delta = 1.36750e-08
117
118 HOMO is 2 B2 = -0.280543
119 LUMO is 3 B1 = 0.494385
120
121 total scf energy = -397.3095362318
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 S -0.0000000000 0.0000000000 -0.0239415340
127 2 H 0.0015008848 -0.0000000000 0.0119707670
128 3 H -0.0015008848 -0.0000000000 0.0119707670
129Value of the MolecularEnergy: -397.3095362318
130
131
132 Gradient of the MolecularEnergy:
133 1 -0.0181284430
134 2 0.0194936355
135
136 Function Parameters:
137 value_accuracy = 2.502268e-10 (1.000000e-08) (computed)
138 gradient_accuracy = 2.502268e-08 (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: H2S
157 molecule<Molecule>: (
158 symmetry = c2v
159 unit = "angstrom"
160 { n atoms geometry }={
161 1 S [ 0.0000000000 0.0000000000 0.5802901601]
162 2 H [ 0.9900398836 0.0000000000 -0.2851450800]
163 3 H [ -0.9900398836 -0.0000000000 -0.2851450800]
164 }
165 )
166 Atomic Masses:
167 31.97207 1.00783 1.00783
168
169 Bonds:
170 STRE s1 1.31497 1 2 S-H
171 STRE s2 1.31497 1 3 S-H
172 Bends:
173 BEND b1 97.68387 2 1 3 H-S-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 11
182 nshell = 5
183 nprim = 30
184 name = "STO-6G"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P)
187 1 S 0.047578 5.762498 10.189925
188 2 H -0.023789 1.023789
189 3 H -0.023789 1.023789
190
191 SCF Parameters:
192 maxiter = 40
193 density_reset_frequency = 10
194 level_shift = 0.000000
195
196 CLSCF Parameters:
197 charge = 0.0000000000
198 ndocc = 9
199 docc = [ 5 0 2 2 ]
200
201 The following keywords in "basis2_h2sscfsto6gc2v.in" were ignored:
202 mpqc:mole:guess_wavefunction:multiplicity
203 mpqc:mole:multiplicity
204
205 CPU Wall
206mpqc: 0.52 0.53
207 NAO: 0.00 0.01
208 calc: 0.42 0.41
209 compute gradient: 0.21 0.21
210 nuc rep: 0.00 0.00
211 one electron gradient: 0.01 0.01
212 overlap gradient: 0.00 0.00
213 two electron gradient: 0.20 0.19
214 contribution: 0.08 0.08
215 start thread: 0.08 0.08
216 stop thread: 0.00 0.00
217 setup: 0.12 0.12
218 vector: 0.21 0.21
219 density: 0.00 0.00
220 evals: 0.00 0.00
221 extrap: 0.00 0.00
222 fock: 0.19 0.18
223 accum: 0.00 0.00
224 ao_gmat: 0.19 0.17
225 start thread: 0.19 0.16
226 stop thread: 0.00 0.00
227 init pmax: 0.00 0.00
228 local data: 0.00 0.00
229 setup: 0.00 0.00
230 sum: 0.00 0.00
231 symm: 0.00 0.01
232 input: 0.10 0.11
233 vector: 0.03 0.03
234 density: 0.00 0.00
235 evals: 0.00 0.00
236 extrap: 0.00 0.00
237 fock: 0.03 0.02
238 accum: 0.00 0.00
239 ao_gmat: 0.01 0.01
240 start thread: 0.01 0.01
241 stop thread: 0.00 0.00
242 init pmax: 0.00 0.00
243 local data: 0.00 0.00
244 setup: 0.01 0.00
245 sum: 0.01 0.00
246 symm: 0.00 0.01
247
248 End Time: Sun Jan 9 18:49:47 2005
249
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