source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_h2sscfpc3augc2v.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: 8.7 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@n93
7 Start Time: Sun Jan 9 18:47:52 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-3-aug.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): 68 29 54 38
73 Maximum orthogonalization residual = 8.52515
74 Minimum orthogonalization residual = 1.5437e-05
75 The number of electrons in the projected density = 17.979
76
77 docc = [ 5 0 2 2 ]
78 nbasis = 189
79
80 Molecular formula H2S
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_h2sscfpc3augc2v
85 restart_file = basis2_h2sscfpc3augc2v.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 = 3787292 bytes
100 integral cache = 27925428 bytes
101 nuclear repulsion energy = 13.1448202884
102
103 85880962 integrals
104 iter 1 energy = -398.4250830533 delta = 3.80741e-02
105 87651530 integrals
106 iter 2 energy = -398.6978738688 delta = 9.38912e-03
107 87271045 integrals
108 iter 3 energy = -398.7120415760 delta = 2.34045e-03
109 88234999 integrals
110 iter 4 energy = -398.7137174658 delta = 6.16787e-04
111 87494641 integrals
112 iter 5 energy = -398.7139863899 delta = 2.72649e-04
113 88637110 integrals
114 iter 6 energy = -398.7140048286 delta = 4.99183e-05
115 87538432 integrals
116 iter 7 energy = -398.7140066542 delta = 1.65371e-05
117 88861514 integrals
118 iter 8 energy = -398.7140067662 delta = 4.37866e-06
119 87333343 integrals
120 iter 9 energy = -398.7140067689 delta = 5.54844e-07
121 89010268 integrals
122 iter 10 energy = -398.7140067691 delta = 1.68402e-07
123 87742398 integrals
124 iter 11 energy = -398.7140067692 delta = 6.01620e-08
125 89040603 integrals
126 iter 12 energy = -398.7140067692 delta = 1.34452e-08
127
128 HOMO is 2 B2 = -0.385070
129 LUMO is 6 A1 = 0.021073
130
131 total scf energy = -398.7140067692
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 S 0.0000000000 0.0000000000 -0.0155718894
137 2 H -0.0015282527 0.0000000000 0.0077859447
138 3 H 0.0015282527 -0.0000000000 0.0077859447
139Value of the MolecularEnergy: -398.7140067692
140
141
142 Gradient of the MolecularEnergy:
143 1 -0.0127363770
144 2 0.0078837928
145
146 Function Parameters:
147 value_accuracy = 4.963641e-09 (1.000000e-08) (computed)
148 gradient_accuracy = 4.963641e-07 (1.000000e-06) (computed)
149 hessian_accuracy = 0.000000e+00 (1.000000e-04)
150
151 Molecular Coordinates:
152 IntMolecularCoor Parameters:
153 update_bmat = no
154 scale_bonds = 1.0000000000
155 scale_bends = 1.0000000000
156 scale_tors = 1.0000000000
157 scale_outs = 1.0000000000
158 symmetry_tolerance = 1.000000e-05
159 simple_tolerance = 1.000000e-03
160 coordinate_tolerance = 1.000000e-07
161 have_fixed_values = 0
162 max_update_steps = 100
163 max_update_disp = 0.500000
164 have_fixed_values = 0
165
166 Molecular formula: H2S
167 molecule<Molecule>: (
168 symmetry = c2v
169 unit = "angstrom"
170 { n atoms geometry }={
171 1 S [ 0.0000000000 0.0000000000 0.5802901601]
172 2 H [ 0.9900398836 0.0000000000 -0.2851450800]
173 3 H [ -0.9900398836 -0.0000000000 -0.2851450800]
174 }
175 )
176 Atomic Masses:
177 31.97207 1.00783 1.00783
178
179 Bonds:
180 STRE s1 1.31497 1 2 S-H
181 STRE s2 1.31497 1 3 S-H
182 Bends:
183 BEND b1 97.68387 2 1 3 H-S-H
184
185 SymmMolecularCoor Parameters:
186 change_coordinates = no
187 transform_hessian = yes
188 max_kappa2 = 10.000000
189
190 GaussianBasisSet:
191 nbasis = 189
192 nshell = 55
193 nprim = 107
194 name = "pc-3-aug"
195 Natural Population Analysis:
196 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
197 1 S -0.197233 5.724553 10.444932 0.025723 0.001520 0.000505
198 2 H 0.098616 0.889814 0.009443 0.001721 0.000406
199 3 H 0.098616 0.889814 0.009443 0.001721 0.000406
200
201 SCF Parameters:
202 maxiter = 40
203 density_reset_frequency = 10
204 level_shift = 0.000000
205
206 CLSCF Parameters:
207 charge = 0.0000000000
208 ndocc = 9
209 docc = [ 5 0 2 2 ]
210
211 The following keywords in "basis2_h2sscfpc3augc2v.in" were ignored:
212 mpqc:mole:guess_wavefunction:multiplicity
213 mpqc:mole:multiplicity
214
215 CPU Wall
216mpqc: 480.29 480.27
217 NAO: 0.56 0.56
218 calc: 479.32 479.31
219 compute gradient: 115.26 115.25
220 nuc rep: 0.00 0.00
221 one electron gradient: 0.76 0.76
222 overlap gradient: 0.26 0.26
223 two electron gradient: 114.24 114.24
224 contribution: 111.19 111.19
225 start thread: 111.18 111.17
226 stop thread: 0.00 0.00
227 setup: 3.05 3.05
228 vector: 364.06 364.05
229 density: 0.02 0.02
230 evals: 0.12 0.12
231 extrap: 0.10 0.09
232 fock: 363.45 363.44
233 accum: 0.00 0.00
234 ao_gmat: 362.17 362.14
235 start thread: 362.16 362.14
236 stop thread: 0.00 0.00
237 init pmax: 0.00 0.00
238 local data: 0.12 0.13
239 setup: 0.45 0.47
240 sum: 0.00 0.00
241 symm: 0.63 0.62
242 input: 0.41 0.40
243 vector: 0.03 0.03
244 density: 0.01 0.00
245 evals: 0.00 0.00
246 extrap: 0.00 0.00
247 fock: 0.02 0.02
248 accum: 0.00 0.00
249 ao_gmat: 0.01 0.01
250 start thread: 0.01 0.01
251 stop thread: 0.00 0.00
252 init pmax: 0.00 0.00
253 local data: 0.00 0.00
254 setup: 0.01 0.00
255 sum: 0.00 0.00
256 symm: 0.00 0.01
257
258 End Time: Sun Jan 9 18:55:52 2005
259
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