source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_mgh2scf321gd2h.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: 8.2 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@n119
7 Start Time: Sun Jan 9 18:48:03 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/3-21g.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): 6 0 0 0 0 5 3 3
73 Maximum orthogonalization residual = 2.92991
74 Minimum orthogonalization residual = 0.0823281
75 The number of electrons in the projected density = 13.9254
76
77 docc = [ 3 0 0 0 0 2 1 1 ]
78 nbasis = 17
79
80 Molecular formula H2Mg
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_mgh2scf321gd2h
85 restart_file = basis2_mgh2scf321gd2h.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 = 20532 bytes
100 integral cache = 31977020 bytes
101 nuclear repulsion energy = 7.9538911660
102
103 10997 integrals
104 iter 1 energy = -199.4282683877 delta = 3.79734e-01
105 11130 integrals
106 iter 2 energy = -199.5722649200 delta = 5.54097e-02
107 11014 integrals
108 iter 3 energy = -199.5774563118 delta = 1.46437e-02
109 11158 integrals
110 iter 4 energy = -199.5776146310 delta = 2.75753e-03
111 11019 integrals
112 iter 5 energy = -199.5776179231 delta = 4.76038e-04
113 11269 integrals
114 iter 6 energy = -199.5776179954 delta = 2.73788e-05
115 11284 integrals
116 iter 7 energy = -199.5776179957 delta = 1.30443e-06
117 11284 integrals
118 iter 8 energy = -199.5776179957 delta = 1.05512e-07
119 10974 integrals
120 iter 9 energy = -199.5776179957 delta = 1.87965e-08
121
122 HOMO is 2 B1u = -0.376184
123 LUMO is 2 B3u = 0.051687
124
125 total scf energy = -199.5776179957
126
127 SCF::compute: gradient accuracy = 1.0000000e-06
128
129 Total Gradient:
130 1 Mg 0.0000000000 0.0000000000 0.0000000000
131 2 H 0.0000000000 0.0000000000 -0.0218156839
132 3 H 0.0000000000 0.0000000000 0.0218156839
133Value of the MolecularEnergy: -199.5776179957
134
135
136 Gradient of the MolecularEnergy:
137 1 -0.0308520360
138
139 Function Parameters:
140 value_accuracy = 1.866275e-09 (1.000000e-08) (computed)
141 gradient_accuracy = 1.866275e-07 (1.000000e-06) (computed)
142 hessian_accuracy = 0.000000e+00 (1.000000e-04)
143
144 Molecular Coordinates:
145 IntMolecularCoor Parameters:
146 update_bmat = no
147 scale_bonds = 1.0000000000
148 scale_bends = 1.0000000000
149 scale_tors = 1.0000000000
150 scale_outs = 1.0000000000
151 symmetry_tolerance = 1.000000e-05
152 simple_tolerance = 1.000000e-03
153 coordinate_tolerance = 1.000000e-07
154 have_fixed_values = 0
155 max_update_steps = 100
156 max_update_disp = 0.500000
157 have_fixed_values = 0
158
159 Molecular formula: H2Mg
160 molecule<Molecule>: (
161 symmetry = d2h
162 unit = "angstrom"
163 { n atoms geometry }={
164 1 Mg [ 0.0000000000 0.0000000000 0.0000000000]
165 2 H [ 0.0000000000 0.0000000000 1.6300000000]
166 3 H [ 0.0000000000 0.0000000000 -1.6300000000]
167 }
168 )
169 Atomic Masses:
170 23.98504 1.00783 1.00783
171
172 Bonds:
173 STRE s1 1.63000 1 2 Mg-H
174 STRE s2 1.63000 1 3 Mg-H
175 Bends:
176 LINIP b1 0.00000 2 1 3 H-Mg-H
177 LINOP b2 0.00000 2 1 3 H-Mg-H
178
179 SymmMolecularCoor Parameters:
180 change_coordinates = no
181 transform_hessian = yes
182 max_kappa2 = 10.000000
183
184 GaussianBasisSet:
185 nbasis = 17
186 nshell = 8
187 nprim = 15
188 name = "3-21G"
189 Natural Population Analysis:
190 n atom charge ne(S) ne(P)
191 1 Mg 1.299092 4.646619 6.054289
192 2 H -0.649546 1.649546
193 3 H -0.649546 1.649546
194
195 SCF Parameters:
196 maxiter = 40
197 density_reset_frequency = 10
198 level_shift = 0.000000
199
200 CLSCF Parameters:
201 charge = 0.0000000000
202 ndocc = 7
203 docc = [ 3 0 0 0 0 2 1 1 ]
204
205 The following keywords in "basis2_mgh2scf321gd2h.in" were ignored:
206 mpqc:mole:guess_wavefunction:multiplicity
207 mpqc:mole:multiplicity
208
209 CPU Wall
210mpqc: 0.23 0.23
211 NAO: 0.01 0.01
212 calc: 0.10 0.10
213 compute gradient: 0.02 0.02
214 nuc rep: 0.00 0.00
215 one electron gradient: 0.00 0.01
216 overlap gradient: 0.00 0.00
217 two electron gradient: 0.02 0.01
218 contribution: 0.01 0.01
219 start thread: 0.01 0.01
220 stop thread: 0.00 0.00
221 setup: 0.01 0.01
222 vector: 0.08 0.07
223 density: 0.01 0.00
224 evals: 0.00 0.00
225 extrap: 0.00 0.01
226 fock: 0.07 0.06
227 accum: 0.00 0.00
228 ao_gmat: 0.02 0.01
229 start thread: 0.02 0.01
230 stop thread: 0.00 0.00
231 init pmax: 0.00 0.00
232 local data: 0.00 0.00
233 setup: 0.03 0.02
234 sum: 0.00 0.00
235 symm: 0.02 0.02
236 input: 0.12 0.12
237 vector: 0.05 0.04
238 density: 0.01 0.00
239 evals: 0.00 0.00
240 extrap: 0.00 0.01
241 fock: 0.04 0.03
242 accum: 0.00 0.00
243 ao_gmat: 0.01 0.01
244 start thread: 0.01 0.01
245 stop thread: 0.00 0.00
246 init pmax: 0.00 0.00
247 local data: 0.00 0.00
248 setup: 0.03 0.01
249 sum: 0.00 0.00
250 symm: 0.00 0.01
251
252 End Time: Sun Jan 9 18:48:03 2005
253
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