source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_nahscf321ppgc2v.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: 8.0 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@n106
7 Start Time: Sun Jan 9 18:48:12 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/3-21PPg.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 = 1.67303
34 Minimum orthogonalization residual = 0.397436
35 docc = [ 4 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 = 3.2338609661
47
48 2662 integrals
49 iter 1 energy = -159.8261151657 delta = 5.83684e-01
50 2661 integrals
51 iter 2 energy = -160.2975789536 delta = 1.66187e-01
52 2662 integrals
53 iter 3 energy = -160.3090372439 delta = 2.83656e-02
54 2661 integrals
55 iter 4 energy = -160.3098783645 delta = 8.07536e-03
56 2662 integrals
57 iter 5 energy = -160.3099528514 delta = 2.64234e-03
58 2661 integrals
59 iter 6 energy = -160.3099560937 delta = 7.03002e-04
60 2662 integrals
61 iter 7 energy = -160.3099560473 delta = 1.63236e-05
62 2662 integrals
63 iter 8 energy = -160.3099560473 delta = 1.46274e-06
64
65 HOMO is 4 A1 = -0.092369
66 LUMO is 5 A1 = 0.456627
67
68 total scf energy = -160.3099560473
69
70 Projecting the guess density.
71
72 The number of electrons in the guess density = 12
73 Using symmetric orthogonalization.
74 n(basis): 12 0 4 4
75 Maximum orthogonalization residual = 3.92955
76 Minimum orthogonalization residual = 0.0147416
77 The number of electrons in the projected density = 11.8779
78
79 docc = [ 4 0 1 1 ]
80 nbasis = 20
81
82 Molecular formula HNa
83
84 MPQC options:
85 matrixkit = <ReplSCMatrixKit>
86 filename = basis2_nahscf321ppgc2v
87 restart_file = basis2_nahscf321ppgc2v.ckpt
88 restart = no
89 checkpoint = no
90 savestate = no
91 do_energy = yes
92 do_gradient = yes
93 optimize = no
94 write_pdb = no
95 print_mole = yes
96 print_timings = yes
97
98
99 SCF::compute: energy accuracy = 1.0000000e-08
100
101 integral intermediate storage = 18908 bytes
102 integral cache = 31977732 bytes
103 nuclear repulsion energy = 3.2338609661
104
105 28626 integrals
106 iter 1 energy = -161.2416870239 delta = 3.23662e-01
107 28778 integrals
108 iter 2 energy = -161.3791921320 delta = 4.31108e-02
109 28623 integrals
110 iter 3 energy = -161.3816767114 delta = 1.16581e-02
111 28500 integrals
112 iter 4 energy = -161.3820392896 delta = 5.21825e-03
113 28790 integrals
114 iter 5 energy = -161.3820605324 delta = 1.21260e-03
115 28595 integrals
116 iter 6 energy = -161.3820610060 delta = 1.24995e-04
117 28791 integrals
118 iter 7 energy = -161.3820610389 delta = 2.01961e-05
119 28653 integrals
120 iter 8 energy = -161.3820610397 delta = 4.48581e-06
121 28791 integrals
122 iter 9 energy = -161.3820610397 delta = 4.02319e-07
123 28646 integrals
124 iter 10 energy = -161.3820610397 delta = 4.24625e-08
125
126 HOMO is 4 A1 = -0.275840
127 LUMO is 5 A1 = -0.008056
128
129 total scf energy = -161.3820610397
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 Na 0.0000000000 0.0000000000 -0.0153546318
135 2 H 0.0000000000 0.0000000000 0.0153546318
136Value of the MolecularEnergy: -161.3820610397
137
138
139 Gradient of the MolecularEnergy:
140 1 -0.0153546318
141
142 Function Parameters:
143 value_accuracy = 8.735728e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 8.735728e-07 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: HNa
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 Na [ 0.0000000000 0.0000000000 0.9000000000]
168 2 H [ 0.0000000000 0.0000000000 -0.9000000000]
169 }
170 )
171 Atomic Masses:
172 22.98977 1.00783
173
174 Bonds:
175 STRE s1 1.80000 1 2 Na-H
176
177 SymmMolecularCoor Parameters:
178 change_coordinates = no
179 transform_hessian = yes
180 max_kappa2 = 10.000000
181
182 GaussianBasisSet:
183 nbasis = 20
184 nshell = 8
185 nprim = 14
186 name = "3-21++G"
187 Natural Population Analysis:
188 n atom charge ne(S) ne(P)
189 1 Na 0.817586 4.176900 6.005515
190 2 H -0.817586 1.817586
191
192 SCF Parameters:
193 maxiter = 40
194 density_reset_frequency = 10
195 level_shift = 0.000000
196
197 CLSCF Parameters:
198 charge = 0.0000000000
199 ndocc = 6
200 docc = [ 4 0 1 1 ]
201
202 The following keywords in "basis2_nahscf321ppgc2v.in" were ignored:
203 mpqc:mole:guess_wavefunction:multiplicity
204 mpqc:mole:multiplicity
205
206 CPU Wall
207mpqc: 0.20 0.19
208 NAO: 0.01 0.01
209 calc: 0.09 0.09
210 compute gradient: 0.03 0.02
211 nuc rep: 0.00 0.00
212 one electron gradient: 0.01 0.00
213 overlap gradient: 0.00 0.00
214 two electron gradient: 0.02 0.02
215 contribution: 0.01 0.01
216 start thread: 0.01 0.01
217 stop thread: 0.00 0.00
218 setup: 0.01 0.01
219 vector: 0.06 0.07
220 density: 0.00 0.00
221 evals: 0.00 0.00
222 extrap: 0.01 0.01
223 fock: 0.04 0.05
224 accum: 0.00 0.00
225 ao_gmat: 0.02 0.02
226 start thread: 0.02 0.02
227 stop thread: 0.00 0.00
228 init pmax: 0.00 0.00
229 local data: 0.00 0.00
230 setup: 0.01 0.01
231 sum: 0.00 0.00
232 symm: 0.01 0.01
233 input: 0.10 0.09
234 vector: 0.03 0.03
235 density: 0.00 0.00
236 evals: 0.01 0.00
237 extrap: 0.01 0.01
238 fock: 0.01 0.02
239 accum: 0.00 0.00
240 ao_gmat: 0.00 0.00
241 start thread: 0.00 0.00
242 stop thread: 0.00 0.00
243 init pmax: 0.00 0.00
244 local data: 0.00 0.00
245 setup: 0.00 0.00
246 sum: 0.00 0.00
247 symm: 0.01 0.01
248
249 End Time: Sun Jan 9 18:48:12 2005
250
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