source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_mgh2scfsto2gd2h.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: 8.1 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n106
7 Start Time: Sun Jan 9 18:48:11 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 4 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/sto-2g.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 0 0 0 3 2 2
33 Maximum orthogonalization residual = 1.70766
34 Minimum orthogonalization residual = 0.337786
35 docc = [ 3 0 0 0 0 2 1 1 ]
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 = 7.9538911660
47
48 2795 integrals
49 iter 1 energy = -197.9007796220 delta = 6.05043e-01
50 2777 integrals
51 iter 2 energy = -198.2085991124 delta = 1.57483e-01
52 2797 integrals
53 iter 3 energy = -198.2133177411 delta = 1.53374e-02
54 2793 integrals
55 iter 4 energy = -198.2134185777 delta = 2.73008e-03
56 2797 integrals
57 iter 5 energy = -198.2134202110 delta = 3.34078e-04
58 2789 integrals
59 iter 6 energy = -198.2134202460 delta = 5.68044e-05
60 2797 integrals
61 iter 7 energy = -198.2134202425 delta = 6.96114e-06
62
63 HOMO is 2 B1u = -0.252279
64 LUMO is 4 Ag = 0.459164
65
66 total scf energy = -198.2134202425
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 14
71 Using symmetric orthogonalization.
72 n(basis): 4 0 0 0 0 3 2 2
73 Maximum orthogonalization residual = 1.77297
74 Minimum orthogonalization residual = 0.255861
75 The number of electrons in the projected density = 13.8718
76
77 docc = [ 3 0 0 0 0 2 1 1 ]
78 nbasis = 11
79
80 Molecular formula H2Mg
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_mgh2scfsto2gd2h
85 restart_file = basis2_mgh2scfsto2gd2h.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 = 13487 bytes
100 integral cache = 31985457 bytes
101 nuclear repulsion energy = 7.9538911660
102
103 2791 integrals
104 iter 1 energy = -192.5194945205 delta = 6.07718e-01
105 2797 integrals
106 iter 2 energy = -192.5571078347 delta = 6.48839e-02
107 2773 integrals
108 iter 3 energy = -192.5575410352 delta = 6.90263e-03
109 2797 integrals
110 iter 4 energy = -192.5575445318 delta = 4.19382e-04
111 2795 integrals
112 iter 5 energy = -192.5575445963 delta = 9.28873e-05
113 2797 integrals
114 iter 6 energy = -192.5575445898 delta = 5.84811e-06
115 2797 integrals
116 iter 7 energy = -192.5575445898 delta = 4.01349e-07
117 2797 integrals
118 iter 8 energy = -192.5575445898 delta = 1.11257e-08
119
120 HOMO is 2 B1u = -0.318869
121 LUMO is 2 B2u = 0.247593
122
123 total scf energy = -192.5575445898
124
125 SCF::compute: gradient accuracy = 1.0000000e-06
126
127 Total Gradient:
128 1 Mg 0.0000000000 0.0000000000 -0.0000000000
129 2 H 0.0000000000 0.0000000000 -0.0098087890
130 3 H 0.0000000000 0.0000000000 0.0098087890
131Value of the MolecularEnergy: -192.5575445898
132
133
134 Gradient of the MolecularEnergy:
135 1 -0.0138717224
136
137 Function Parameters:
138 value_accuracy = 6.167449e-10 (1.000000e-08) (computed)
139 gradient_accuracy = 6.167449e-08 (1.000000e-06) (computed)
140 hessian_accuracy = 0.000000e+00 (1.000000e-04)
141
142 Molecular Coordinates:
143 IntMolecularCoor Parameters:
144 update_bmat = no
145 scale_bonds = 1.0000000000
146 scale_bends = 1.0000000000
147 scale_tors = 1.0000000000
148 scale_outs = 1.0000000000
149 symmetry_tolerance = 1.000000e-05
150 simple_tolerance = 1.000000e-03
151 coordinate_tolerance = 1.000000e-07
152 have_fixed_values = 0
153 max_update_steps = 100
154 max_update_disp = 0.500000
155 have_fixed_values = 0
156
157 Molecular formula: H2Mg
158 molecule<Molecule>: (
159 symmetry = d2h
160 unit = "angstrom"
161 { n atoms geometry }={
162 1 Mg [ 0.0000000000 0.0000000000 0.0000000000]
163 2 H [ 0.0000000000 0.0000000000 1.6300000000]
164 3 H [ 0.0000000000 0.0000000000 -1.6300000000]
165 }
166 )
167 Atomic Masses:
168 23.98504 1.00783 1.00783
169
170 Bonds:
171 STRE s1 1.63000 1 2 Mg-H
172 STRE s2 1.63000 1 3 Mg-H
173 Bends:
174 LINIP b1 0.00000 2 1 3 H-Mg-H
175 LINOP b2 0.00000 2 1 3 H-Mg-H
176
177 SymmMolecularCoor Parameters:
178 change_coordinates = no
179 transform_hessian = yes
180 max_kappa2 = 10.000000
181
182 GaussianBasisSet:
183 nbasis = 11
184 nshell = 5
185 nprim = 10
186 name = "STO-2G"
187 Natural Population Analysis:
188 n atom charge ne(S) ne(P)
189 1 Mg 0.795371 5.020855 6.183774
190 2 H -0.397686 1.397686
191 3 H -0.397686 1.397686
192
193 SCF Parameters:
194 maxiter = 40
195 density_reset_frequency = 10
196 level_shift = 0.000000
197
198 CLSCF Parameters:
199 charge = 0.0000000000
200 ndocc = 7
201 docc = [ 3 0 0 0 0 2 1 1 ]
202
203 The following keywords in "basis2_mgh2scfsto2gd2h.in" were ignored:
204 mpqc:mole:guess_wavefunction:multiplicity
205 mpqc:mole:multiplicity
206
207 CPU Wall
208mpqc: 0.18 0.17
209 NAO: 0.01 0.01
210 calc: 0.06 0.06
211 compute gradient: 0.01 0.01
212 nuc rep: 0.00 0.00
213 one electron gradient: 0.00 0.00
214 overlap gradient: 0.00 0.00
215 two electron gradient: 0.01 0.00
216 contribution: 0.01 0.00
217 start thread: 0.01 0.00
218 stop thread: 0.00 0.00
219 setup: 0.00 0.00
220 vector: 0.05 0.05
221 density: 0.00 0.00
222 evals: 0.01 0.00
223 extrap: 0.00 0.01
224 fock: 0.04 0.03
225 accum: 0.00 0.00
226 ao_gmat: 0.01 0.00
227 start thread: 0.01 0.00
228 stop thread: 0.00 0.00
229 init pmax: 0.00 0.00
230 local data: 0.00 0.00
231 setup: 0.02 0.01
232 sum: 0.00 0.00
233 symm: 0.01 0.01
234 input: 0.11 0.11
235 vector: 0.05 0.04
236 density: 0.00 0.00
237 evals: 0.00 0.00
238 extrap: 0.02 0.01
239 fock: 0.02 0.03
240 accum: 0.00 0.00
241 ao_gmat: 0.00 0.01
242 start thread: 0.00 0.01
243 stop thread: 0.00 0.00
244 init pmax: 0.00 0.00
245 local data: 0.00 0.00
246 setup: 0.00 0.01
247 sum: 0.00 0.00
248 symm: 0.02 0.01
249
250 End Time: Sun Jan 9 18:48:11 2005
251
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