source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hfscf631ppgsc2v.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@n103
7 Start Time: Sun Jan 9 18:47:12 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/6-31PPgS.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 1 1
33 Maximum orthogonalization residual = 1.5583
34 Minimum orthogonalization residual = 0.46927
35 docc = [ 3 0 1 1 ]
36 nbasis = 6
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 = 12398 bytes
45 integral cache = 31987266 bytes
46 nuclear repulsion energy = 4.7625952410
47
48 510 integrals
49 iter 1 energy = -98.3085820448 delta = 9.40176e-01
50 510 integrals
51 iter 2 energy = -98.5527588605 delta = 2.16372e-01
52 510 integrals
53 iter 3 energy = -98.5702034832 delta = 6.76557e-02
54 510 integrals
55 iter 4 energy = -98.5704880239 delta = 7.76117e-03
56 510 integrals
57 iter 5 energy = -98.5704897454 delta = 4.86598e-04
58 510 integrals
59 iter 6 energy = -98.5704897463 delta = 1.64698e-05
60
61 HOMO is 1 B1 = -0.462377
62 LUMO is 4 A1 = 0.546982
63
64 total scf energy = -98.5704897463
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 10
69 Using symmetric orthogonalization.
70 n(basis): 13 1 4 4
71 Maximum orthogonalization residual = 4.8636
72 Minimum orthogonalization residual = 0.00548739
73 The number of electrons in the projected density = 9.94993
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 22
77
78 Molecular formula HF
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis1_hfscf631ppgsc2v
83 restart_file = basis1_hfscf631ppgsc2v.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 = 114132 bytes
98 integral cache = 31881820 bytes
99 nuclear repulsion energy = 4.7625952410
100
101 43351 integrals
102 iter 1 energy = -99.8046854313 delta = 1.95734e-01
103 43351 integrals
104 iter 2 energy = -99.9733207513 delta = 4.56576e-02
105 43351 integrals
106 iter 3 energy = -99.9983165299 delta = 1.71310e-02
107 43351 integrals
108 iter 4 energy = -100.0066857276 delta = 6.28242e-03
109 43351 integrals
110 iter 5 energy = -100.0074249620 delta = 2.43330e-03
111 43351 integrals
112 iter 6 energy = -100.0074811100 delta = 8.02907e-04
113 43351 integrals
114 iter 7 energy = -100.0074813468 delta = 4.77206e-05
115 43351 integrals
116 iter 8 energy = -100.0074813568 delta = 1.02175e-05
117 43351 integrals
118 iter 9 energy = -100.0074813570 delta = 1.17311e-06
119 43351 integrals
120 iter 10 energy = -100.0074813570 delta = 3.18373e-07
121 43351 integrals
122 iter 11 energy = -100.0074813570 delta = 3.17371e-08
123 43351 integrals
124 iter 12 energy = -100.0074813570 delta = 1.07481e-08
125
126 HOMO is 1 B2 = -0.643061
127 LUMO is 4 A1 = 0.038200
128
129 total scf energy = -100.0074813570
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 H 0.0000000000 0.0000000000 0.0823101230
135 2 F 0.0000000000 0.0000000000 -0.0823101230
136Value of the MolecularEnergy: -100.0074813570
137
138
139 Gradient of the MolecularEnergy:
140 1 0.0823101230
141
142 Function Parameters:
143 value_accuracy = 3.411418e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 3.411418e-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: HF
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 H [ 0.0000000000 0.0000000000 0.5000000000]
168 2 F [ 0.0000000000 0.0000000000 -0.5000000000]
169 }
170 )
171 Atomic Masses:
172 1.00783 18.99840
173
174 Bonds:
175 STRE s1 1.00000 1 2 H-F
176
177 SymmMolecularCoor Parameters:
178 change_coordinates = no
179 transform_hessian = yes
180 max_kappa2 = 10.000000
181
182 GaussianBasisSet:
183 nbasis = 22
184 nshell = 8
185 nprim = 17
186 name = "6-31++G*"
187 Natural Population Analysis:
188 n atom charge ne(S) ne(P) ne(D)
189 1 H 0.592224 0.407776
190 2 F -0.592224 3.929432 5.656592 0.006199
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 = 5
200 docc = [ 3 0 1 1 ]
201
202 The following keywords in "basis1_hfscf631ppgsc2v.in" were ignored:
203 mpqc:mole:guess_wavefunction:multiplicity
204 mpqc:mole:multiplicity
205
206 CPU Wall
207mpqc: 0.21 0.23
208 NAO: 0.01 0.01
209 calc: 0.13 0.13
210 compute gradient: 0.03 0.03
211 nuc rep: 0.00 0.00
212 one electron gradient: 0.00 0.00
213 overlap gradient: 0.00 0.00
214 two electron gradient: 0.03 0.03
215 contribution: 0.01 0.02
216 start thread: 0.01 0.01
217 stop thread: 0.00 0.00
218 setup: 0.02 0.01
219 vector: 0.10 0.09
220 density: 0.01 0.00
221 evals: 0.00 0.01
222 extrap: 0.00 0.01
223 fock: 0.08 0.07
224 accum: 0.00 0.00
225 ao_gmat: 0.01 0.03
226 start thread: 0.01 0.03
227 stop thread: 0.00 0.00
228 init pmax: 0.00 0.00
229 local data: 0.00 0.00
230 setup: 0.03 0.01
231 sum: 0.00 0.00
232 symm: 0.04 0.02
233 input: 0.07 0.09
234 vector: 0.02 0.02
235 density: 0.00 0.00
236 evals: 0.00 0.00
237 extrap: 0.00 0.00
238 fock: 0.01 0.01
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 0.00
248
249 End Time: Sun Jan 9 18:47:12 2005
250
Note: See TracBrowser for help on using the repository browser.