source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_bhscf631ppgssc2v.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: 7.8 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@n75
7 Start Time: Sun Jan 9 18:46:25 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/6-31PPgSS.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 docc = [ 3 0 0 0 ]
30 nbasis = 6
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 3 0 0 0 ]
35 nbasis = 25
36
37 Molecular formula HB
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_bhscf631ppgssc2v
42 restart_file = basis1_bhscf631ppgssc2v.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = yes
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 116109 bytes
57 integral cache = 31878691 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 12398 bytes
63 integral cache = 31987266 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 4 0 1 1
68 Maximum orthogonalization residual = 1.70493
69 Minimum orthogonalization residual = 0.329033
70 nuclear repulsion energy = 2.1511270285
71
72 510 integrals
73 iter 1 energy = -24.6609662633 delta = 6.84780e-01
74 510 integrals
75 iter 2 energy = -24.7471567876 delta = 1.73042e-01
76 510 integrals
77 iter 3 energy = -24.7526977429 delta = 5.60758e-02
78 510 integrals
79 iter 4 energy = -24.7528249228 delta = 7.71668e-03
80 510 integrals
81 iter 5 energy = -24.7528265558 delta = 9.69742e-04
82 510 integrals
83 iter 6 energy = -24.7528265559 delta = 1.02427e-05
84
85 HOMO is 3 A1 = -0.246498
86 LUMO is 1 B1 = 0.269965
87
88 total scf energy = -24.7528265559
89
90 Projecting the guess density.
91
92 The number of electrons in the guess density = 6
93 Using symmetric orthogonalization.
94 n(basis): 14 1 5 5
95 Maximum orthogonalization residual = 5.02326
96 Minimum orthogonalization residual = 0.00402848
97 The number of electrons in the projected density = 5.99796
98
99 nuclear repulsion energy = 2.1511270285
100
101 68050 integrals
102 iter 1 energy = -25.0348470173 delta = 1.47505e-01
103 68050 integrals
104 iter 2 energy = -25.1201571860 delta = 5.34152e-02
105 68050 integrals
106 iter 3 energy = -25.1234338474 delta = 7.65108e-03
107 68050 integrals
108 iter 4 energy = -25.1238386123 delta = 3.41084e-03
109 68050 integrals
110 iter 5 energy = -25.1238641913 delta = 8.78247e-04
111 68050 integrals
112 iter 6 energy = -25.1238649562 delta = 1.38702e-04
113 68050 integrals
114 iter 7 energy = -25.1238649763 delta = 2.34843e-05
115 68050 integrals
116 iter 8 energy = -25.1238649768 delta = 2.81462e-06
117 68050 integrals
118 iter 9 energy = -25.1238649768 delta = 1.18372e-06
119 68050 integrals
120 iter 10 energy = -25.1238649768 delta = 8.00076e-08
121
122 HOMO is 3 A1 = -0.345534
123 LUMO is 1 B1 = 0.031015
124
125 total scf energy = -25.1238649768
126
127 SCF::compute: gradient accuracy = 1.0000000e-06
128
129 Total Gradient:
130 1 B 0.0000000000 0.0000000000 -0.0036500594
131 2 H 0.0000000000 0.0000000000 0.0036500594
132Value of the MolecularEnergy: -25.1238649768
133
134
135 Gradient of the MolecularEnergy:
136 1 0.0036500594
137
138 Function Parameters:
139 value_accuracy = 5.189271e-09 (1.000000e-08) (computed)
140 gradient_accuracy = 5.189271e-07 (1.000000e-06) (computed)
141 hessian_accuracy = 0.000000e+00 (1.000000e-04)
142
143 Molecular Coordinates:
144 IntMolecularCoor Parameters:
145 update_bmat = no
146 scale_bonds = 1.0000000000
147 scale_bends = 1.0000000000
148 scale_tors = 1.0000000000
149 scale_outs = 1.0000000000
150 symmetry_tolerance = 1.000000e-05
151 simple_tolerance = 1.000000e-03
152 coordinate_tolerance = 1.000000e-07
153 have_fixed_values = 0
154 max_update_steps = 100
155 max_update_disp = 0.500000
156 have_fixed_values = 0
157
158 Molecular formula: HB
159 molecule<Molecule>: (
160 symmetry = c2v
161 unit = "angstrom"
162 { n atoms geometry }={
163 1 B [ 0.0000000000 0.0000000000 0.0000000000]
164 2 H [ 0.0000000000 0.0000000000 1.2300000000]
165 }
166 )
167 Atomic Masses:
168 11.00931 1.00783
169
170 Bonds:
171 STRE s1 1.23000 1 2 B-H
172
173 SymmMolecularCoor Parameters:
174 change_coordinates = no
175 transform_hessian = yes
176 max_kappa2 = 10.000000
177
178 GaussianBasisSet:
179 nbasis = 25
180 nshell = 9
181 nprim = 18
182 name = "6-31++G**"
183 Natural Population Analysis:
184 n atom charge ne(S) ne(P) ne(D)
185 1 B 0.366286 3.812392 0.816897 0.004425
186 2 H -0.366286 1.364084 0.002202
187
188 SCF Parameters:
189 maxiter = 40
190 density_reset_frequency = 10
191 level_shift = 0.000000
192
193 CLSCF Parameters:
194 charge = 0.0000000000
195 ndocc = 3
196 docc = [ 3 0 0 0 ]
197
198 The following keywords in "basis1_bhscf631ppgssc2v.in" were ignored:
199 mpqc:mole:guess_wavefunction:multiplicity
200 mpqc:mole:multiplicity
201
202 CPU Wall
203mpqc: 0.25 0.25
204 NAO: 0.01 0.01
205 calc: 0.18 0.18
206 compute gradient: 0.05 0.05
207 nuc rep: 0.00 0.00
208 one electron gradient: 0.01 0.01
209 overlap gradient: 0.00 0.00
210 two electron gradient: 0.04 0.04
211 contribution: 0.03 0.03
212 start thread: 0.03 0.03
213 stop thread: 0.00 0.00
214 setup: 0.01 0.01
215 vector: 0.13 0.13
216 density: 0.00 0.00
217 evals: 0.01 0.00
218 extrap: 0.00 0.01
219 fock: 0.08 0.08
220 accum: 0.00 0.00
221 ao_gmat: 0.04 0.04
222 start thread: 0.04 0.04
223 stop thread: 0.00 0.00
224 init pmax: 0.00 0.00
225 local data: 0.00 0.00
226 setup: 0.02 0.01
227 sum: 0.00 0.00
228 symm: 0.02 0.02
229 vector: 0.02 0.02
230 density: 0.00 0.00
231 evals: 0.01 0.00
232 extrap: 0.01 0.00
233 fock: 0.00 0.01
234 accum: 0.00 0.00
235 ao_gmat: 0.00 0.00
236 start thread: 0.00 0.00
237 stop thread: 0.00 0.00
238 init pmax: 0.00 0.00
239 local data: 0.00 0.00
240 setup: 0.00 0.00
241 sum: 0.00 0.00
242 symm: 0.00 0.00
243 input: 0.06 0.06
244
245 End Time: Sun Jan 9 18:46:26 2005
246
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