source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_alhscfaugccpvtzc2v.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: 8.0 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@n112
7 Start Time: Sun Jan 9 18:48:08 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 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.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 2 2
33 Maximum orthogonalization residual = 1.6345
34 Minimum orthogonalization residual = 0.420528
35 docc = [ 5 0 1 1 ]
36 nbasis = 10
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 = 15938 bytes
45 integral cache = 31983182 bytes
46 nuclear repulsion energy = 4.1692752952
47
48 2662 integrals
49 iter 1 energy = -239.2358205773 delta = 7.21225e-01
50 2657 integrals
51 iter 2 energy = -239.4917286154 delta = 1.77776e-01
52 2662 integrals
53 iter 3 energy = -239.4957148813 delta = 2.36302e-02
54 2662 integrals
55 iter 4 energy = -239.4957563010 delta = 2.34027e-03
56 2653 integrals
57 iter 5 energy = -239.4957570653 delta = 2.54080e-04
58 2662 integrals
59 iter 6 energy = -239.4957568385 delta = 2.26459e-05
60
61 HOMO is 5 A1 = -0.133109
62 LUMO is 2 B1 = 0.366404
63
64 total scf energy = -239.4957568385
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 14
69 Using symmetric orthogonalization.
70 n(basis): 32 7 17 17
71 Maximum orthogonalization residual = 4.91875
72 Minimum orthogonalization residual = 0.000924296
73 The number of electrons in the projected density = 13.9749
74
75 docc = [ 5 0 1 1 ]
76 nbasis = 73
77
78 Molecular formula HAl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_alhscfaugccpvtzc2v
83 restart_file = basis2_alhscfaugccpvtzc2v.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 1040397 bytes
98 integral cache = 30916387 bytes
99 nuclear repulsion energy = 4.1692752952
100
101 4030905 integrals
102 iter 1 energy = -242.1978511441 delta = 8.57722e-02
103 4031130 integrals
104 iter 2 energy = -242.4511957912 delta = 2.39538e-02
105 4031130 integrals
106 iter 3 energy = -242.4609823044 delta = 4.50270e-03
107 4031130 integrals
108 iter 4 energy = -242.4617530481 delta = 1.22709e-03
109 4031130 integrals
110 iter 5 energy = -242.4618996263 delta = 6.87578e-04
111 4031130 integrals
112 iter 6 energy = -242.4619066353 delta = 1.63869e-04
113 4031130 integrals
114 iter 7 energy = -242.4619069790 delta = 3.35594e-05
115 4030905 integrals
116 iter 8 energy = -242.4619069959 delta = 7.29965e-06
117 4031130 integrals
118 iter 9 energy = -242.4619069965 delta = 1.14238e-06
119 4031130 integrals
120 iter 10 energy = -242.4619069965 delta = 1.85066e-07
121 4031130 integrals
122 iter 11 energy = -242.4619069965 delta = 4.13885e-08
123
124 HOMO is 5 A1 = -0.288683
125 LUMO is 2 B1 = 0.013151
126
127 total scf energy = -242.4619069965
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 Al 0.0000000000 0.0000000000 0.0004882652
133 2 H 0.0000000000 0.0000000000 -0.0004882652
134Value of the MolecularEnergy: -242.4619069965
135
136
137 Gradient of the MolecularEnergy:
138 1 -0.0004882652
139
140 Function Parameters:
141 value_accuracy = 4.770795e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 4.770795e-07 (1.000000e-06) (computed)
143 hessian_accuracy = 0.000000e+00 (1.000000e-04)
144
145 Molecular Coordinates:
146 IntMolecularCoor Parameters:
147 update_bmat = no
148 scale_bonds = 1.0000000000
149 scale_bends = 1.0000000000
150 scale_tors = 1.0000000000
151 scale_outs = 1.0000000000
152 symmetry_tolerance = 1.000000e-05
153 simple_tolerance = 1.000000e-03
154 coordinate_tolerance = 1.000000e-07
155 have_fixed_values = 0
156 max_update_steps = 100
157 max_update_disp = 0.500000
158 have_fixed_values = 0
159
160 Molecular formula: HAl
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 Al [ 0.0000000000 0.0000000000 0.0000000000]
166 2 H [ 0.0000000000 0.0000000000 1.6500000000]
167 }
168 )
169 Atomic Masses:
170 26.98154 1.00783
171
172 Bonds:
173 STRE s1 1.65000 1 2 Al-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 73
182 nshell = 22
183 nprim = 42
184 name = "aug-cc-pVTZ"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P) ne(D) ne(F)
187 1 Al 0.657233 5.855039 6.481118 0.006212 0.000397
188 2 H -0.657233 1.643096 0.013711 0.000427
189
190 SCF Parameters:
191 maxiter = 40
192 density_reset_frequency = 10
193 level_shift = 0.000000
194
195 CLSCF Parameters:
196 charge = 0.0000000000
197 ndocc = 7
198 docc = [ 5 0 1 1 ]
199
200 The following keywords in "basis2_alhscfaugccpvtzc2v.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 13.80 13.82
206 NAO: 0.08 0.07
207 calc: 13.55 13.58
208 compute gradient: 3.69 3.70
209 nuc rep: 0.00 0.00
210 one electron gradient: 0.06 0.06
211 overlap gradient: 0.03 0.03
212 two electron gradient: 3.60 3.61
213 contribution: 2.60 2.61
214 start thread: 2.60 2.60
215 stop thread: 0.00 0.00
216 setup: 1.00 1.00
217 vector: 9.86 9.88
218 density: 0.01 0.01
219 evals: 0.00 0.01
220 extrap: 0.02 0.02
221 fock: 9.68 9.69
222 accum: 0.00 0.00
223 ao_gmat: 9.48 9.48
224 start thread: 9.48 9.47
225 stop thread: 0.00 0.00
226 init pmax: 0.00 0.00
227 local data: 0.00 0.02
228 setup: 0.09 0.08
229 sum: 0.00 0.00
230 symm: 0.09 0.10
231 input: 0.17 0.17
232 vector: 0.02 0.02
233 density: 0.00 0.00
234 evals: 0.00 0.00
235 extrap: 0.00 0.00
236 fock: 0.02 0.01
237 accum: 0.00 0.00
238 ao_gmat: 0.01 0.00
239 start thread: 0.01 0.00
240 stop thread: 0.00 0.00
241 init pmax: 0.00 0.00
242 local data: 0.00 0.00
243 setup: 0.01 0.00
244 sum: 0.00 0.00
245 symm: 0.00 0.00
246
247 End Time: Sun Jan 9 18:48:22 2005
248
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