source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2oscfpc2c2v.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: 8.5 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@n95
7 Start Time: Sun Jan 9 18:46:19 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 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/pc-2.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 2 1
33 Maximum orthogonalization residual = 1.91709
34 Minimum orthogonalization residual = 0.341238
35 docc = [ 3 0 1 1 ]
36 nbasis = 7
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 = 31983614 bytes
46 nuclear repulsion energy = 9.2104861547
47
48 565 integrals
49 iter 1 energy = -74.6502873692 delta = 7.46840e-01
50 565 integrals
51 iter 2 energy = -74.9396377448 delta = 2.26644e-01
52 565 integrals
53 iter 3 energy = -74.9587707069 delta = 6.77230e-02
54 565 integrals
55 iter 4 energy = -74.9598296477 delta = 1.97077e-02
56 565 integrals
57 iter 5 energy = -74.9598805126 delta = 4.60729e-03
58 565 integrals
59 iter 6 energy = -74.9598807963 delta = 3.15131e-04
60 565 integrals
61 iter 7 energy = -74.9598807973 delta = 2.01451e-05
62
63 HOMO is 1 B2 = -0.387218
64 LUMO is 4 A1 = 0.598273
65
66 total scf energy = -74.9598807973
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 10
71 Using symmetric orthogonalization.
72 n(basis): 23 7 17 11
73 Maximum orthogonalization residual = 5.30457
74 Minimum orthogonalization residual = 0.0041248
75 The number of electrons in the projected density = 9.98154
76
77 docc = [ 3 0 1 1 ]
78 nbasis = 58
79
80 Molecular formula H2O
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_h2oscfpc2c2v
85 restart_file = basis1_h2oscfpc2c2v.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 = 719629 bytes
100 integral cache = 31252995 bytes
101 nuclear repulsion energy = 9.2104861547
102
103 895210 integrals
104 iter 1 energy = -75.8538542933 delta = 6.94965e-02
105 896083 integrals
106 iter 2 energy = -76.0424244293 delta = 1.87756e-02
107 896002 integrals
108 iter 3 energy = -76.0577624184 delta = 3.60788e-03
109 896083 integrals
110 iter 4 energy = -76.0602183917 delta = 1.45931e-03
111 896083 integrals
112 iter 5 energy = -76.0609157558 delta = 7.96711e-04
113 895804 integrals
114 iter 6 energy = -76.0609804199 delta = 3.28647e-04
115 896083 integrals
116 iter 7 energy = -76.0609816883 delta = 4.04995e-05
117 895867 integrals
118 iter 8 energy = -76.0609817740 delta = 9.63241e-06
119 896083 integrals
120 iter 9 energy = -76.0609817808 delta = 2.96348e-06
121 896002 integrals
122 iter 10 energy = -76.0609817810 delta = 4.11754e-07
123 896083 integrals
124 iter 11 energy = -76.0609817810 delta = 9.89547e-08
125 896083 integrals
126 iter 12 energy = -76.0609817810 delta = 4.64007e-08
127 896002 integrals
128 iter 13 energy = -76.0609817810 delta = 1.18537e-08
129
130 HOMO is 1 B2 = -0.508413
131 LUMO is 4 A1 = 0.107197
132
133 total scf energy = -76.0609817810
134
135 SCF::compute: gradient accuracy = 1.0000000e-06
136
137 Total Gradient:
138 1 O 0.0000000000 0.0000000000 0.0115700875
139 2 H 0.0186441764 -0.0000000000 -0.0057850437
140 3 H -0.0186441764 -0.0000000000 -0.0057850437
141Value of the MolecularEnergy: -76.0609817810
142
143
144 Gradient of the MolecularEnergy:
145 1 -0.0128740191
146 2 0.0253328238
147
148 Function Parameters:
149 value_accuracy = 1.556390e-09 (1.000000e-08) (computed)
150 gradient_accuracy = 1.556390e-07 (1.000000e-06) (computed)
151 hessian_accuracy = 0.000000e+00 (1.000000e-04)
152
153 Molecular Coordinates:
154 IntMolecularCoor Parameters:
155 update_bmat = no
156 scale_bonds = 1.0000000000
157 scale_bends = 1.0000000000
158 scale_tors = 1.0000000000
159 scale_outs = 1.0000000000
160 symmetry_tolerance = 1.000000e-05
161 simple_tolerance = 1.000000e-03
162 coordinate_tolerance = 1.000000e-07
163 have_fixed_values = 0
164 max_update_steps = 100
165 max_update_disp = 0.500000
166 have_fixed_values = 0
167
168 Molecular formula: H2O
169 molecule<Molecule>: (
170 symmetry = c2v
171 unit = "angstrom"
172 { n atoms geometry }={
173 1 O [ 0.0000000000 0.0000000000 0.3700000000]
174 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
175 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
176 }
177 )
178 Atomic Masses:
179 15.99491 1.00783 1.00783
180
181 Bonds:
182 STRE s1 0.95441 1 2 O-H
183 STRE s2 0.95441 1 3 O-H
184 Bends:
185 BEND b1 109.62251 2 1 3 H-O-H
186
187 SymmMolecularCoor Parameters:
188 change_coordinates = no
189 transform_hessian = yes
190 max_kappa2 = 10.000000
191
192 GaussianBasisSet:
193 nbasis = 58
194 nshell = 22
195 nprim = 43
196 name = "pc-2"
197 Natural Population Analysis:
198 n atom charge ne(S) ne(P) ne(D) ne(F)
199 1 O -0.958733 3.732716 5.209120 0.016033 0.000864
200 2 H 0.479366 0.518518 0.001945 0.000171
201 3 H 0.479366 0.518518 0.001945 0.000171
202
203 SCF Parameters:
204 maxiter = 40
205 density_reset_frequency = 10
206 level_shift = 0.000000
207
208 CLSCF Parameters:
209 charge = 0.0000000000
210 ndocc = 5
211 docc = [ 3 0 1 1 ]
212
213 The following keywords in "basis1_h2oscfpc2c2v.in" were ignored:
214 mpqc:mole:guess_wavefunction:multiplicity
215 mpqc:mole:multiplicity
216
217 CPU Wall
218mpqc: 2.68 2.68
219 NAO: 0.06 0.06
220 calc: 2.50 2.50
221 compute gradient: 0.98 0.97
222 nuc rep: 0.00 0.00
223 one electron gradient: 0.05 0.04
224 overlap gradient: 0.02 0.02
225 two electron gradient: 0.91 0.91
226 contribution: 0.81 0.81
227 start thread: 0.81 0.80
228 stop thread: 0.00 0.00
229 setup: 0.10 0.11
230 vector: 1.52 1.53
231 density: 0.01 0.00
232 evals: 0.02 0.01
233 extrap: 0.01 0.02
234 fock: 1.47 1.47
235 accum: 0.00 0.00
236 ao_gmat: 1.31 1.31
237 start thread: 1.30 1.31
238 stop thread: 0.01 0.00
239 init pmax: 0.00 0.00
240 local data: 0.01 0.01
241 setup: 0.07 0.06
242 sum: 0.00 0.00
243 symm: 0.08 0.07
244 input: 0.12 0.12
245 vector: 0.02 0.02
246 density: 0.00 0.00
247 evals: 0.00 0.00
248 extrap: 0.00 0.00
249 fock: 0.02 0.01
250 accum: 0.00 0.00
251 ao_gmat: 0.00 0.00
252 start thread: 0.00 0.00
253 stop thread: 0.00 0.00
254 init pmax: 0.00 0.00
255 local data: 0.00 0.00
256 setup: 0.00 0.00
257 sum: 0.00 0.00
258 symm: 0.02 0.00
259
260 End Time: Sun Jan 9 18:46:21 2005
261
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