source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2ouhf6311gssc2v.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: 7.4 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sun Apr 7 06:33:16 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 USCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 2 1
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 alpha = [ 3 0 1 1 ]
33 beta = [ 3 0 1 1 ]
34
35 USCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 9.1571164588
42
43 iter 1 energy = -74.6468200575 delta = 7.47315e-01
44 iter 2 energy = -74.9176265779 delta = 1.87087e-01
45 iter 3 energy = -74.9557846376 delta = 8.27062e-02
46 iter 4 energy = -74.9602947172 delta = 3.46353e-02
47 iter 5 energy = -74.9606660586 delta = 1.05354e-02
48 iter 6 energy = -74.9607011362 delta = 3.50014e-03
49 iter 7 energy = -74.9607024386 delta = 6.78915e-04
50 iter 8 energy = -74.9607024810 delta = 1.19965e-04
51 iter 9 energy = -74.9607024826 delta = 2.31818e-05
52 iter 10 energy = -74.9607024827 delta = 4.51906e-06
53
54 <S^2>exact = 0.000000
55 <S^2> = 0.000000
56
57 total scf energy = -74.9607024827
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 5
62 Using symmetric orthogonalization.
63 n(SO): 14 2 9 5
64 Maximum orthogonalization residual = 4.46641
65 Minimum orthogonalization residual = 0.0188915
66 The number of electrons in the projected density = 4.99569
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 5
71 The number of electrons in the projected density = 4.99569
72
73 alpha = [ 3 0 1 1 ]
74 beta = [ 3 0 1 1 ]
75
76 Molecular formula H2O
77
78 MPQC options:
79 matrixkit = <ReplSCMatrixKit>
80 filename = uscf_h2ouhf6311gssc2v
81 restart_file = uscf_h2ouhf6311gssc2v.ckpt
82 restart = no
83 checkpoint = no
84 savestate = no
85 do_energy = yes
86 do_gradient = yes
87 optimize = no
88 write_pdb = no
89 print_mole = yes
90 print_timings = yes
91
92 SCF::compute: energy accuracy = 1.0000000e-08
93
94 nuclear repulsion energy = 9.1571164588
95
96 iter 1 energy = -75.7283927164 delta = 9.87876e-02
97 iter 2 energy = -76.0230743661 delta = 3.28226e-02
98 iter 3 energy = -76.0415239722 delta = 7.48692e-03
99 iter 4 energy = -76.0449076260 delta = 3.22181e-03
100 iter 5 energy = -76.0455900495 delta = 1.64950e-03
101 iter 6 energy = -76.0456661211 delta = 6.01534e-04
102 iter 7 energy = -76.0456756559 delta = 2.40653e-04
103 iter 8 energy = -76.0456768694 delta = 8.18887e-05
104 iter 9 energy = -76.0456770845 delta = 3.48302e-05
105 iter 10 energy = -76.0456771108 delta = 1.27246e-05
106 iter 11 energy = -76.0456769890 delta = 4.12288e-06
107 iter 12 energy = -76.0456769891 delta = 1.31111e-06
108 iter 13 energy = -76.0456769892 delta = 2.58102e-07
109 iter 14 energy = -76.0456769892 delta = 8.76623e-08
110 iter 15 energy = -76.0456769892 delta = 1.39838e-08
111 iter 16 energy = -76.0456769892 delta = 1.00751e-08
112
113 <S^2>exact = 0.000000
114 <S^2> = -0.000000
115
116 total scf energy = -76.0456769892
117
118 SCF::compute: gradient accuracy = 1.0000000e-06
119
120 Total Gradient:
121 1 O -0.0000000000 0.0000000000 0.0142374495
122 2 H 0.0231235977 -0.0000000000 -0.0071187248
123 3 H -0.0231235977 -0.0000000000 -0.0071187248
124
125 Value of the MolecularEnergy: -76.0456769892
126
127
128 Gradient of the MolecularEnergy:
129 1 -0.0160090252
130 2 0.0314279268
131
132 Function Parameters:
133 value_accuracy = 2.665935e-09 (1.000000e-08) (computed)
134 gradient_accuracy = 2.665935e-07 (1.000000e-06) (computed)
135 hessian_accuracy = 0.000000e+00 (1.000000e-04)
136
137 Molecular Coordinates:
138 IntMolecularCoor Parameters:
139 update_bmat = no
140 scale_bonds = 1.0000000000
141 scale_bends = 1.0000000000
142 scale_tors = 1.0000000000
143 scale_outs = 1.0000000000
144 symmetry_tolerance = 1.000000e-05
145 simple_tolerance = 1.000000e-03
146 coordinate_tolerance = 1.000000e-07
147 have_fixed_values = 0
148 max_update_steps = 100
149 max_update_disp = 0.500000
150 have_fixed_values = 0
151
152 Molecular formula: H2O
153 molecule<Molecule>: (
154 symmetry = c2v
155 unit = "angstrom"
156 { n atoms geometry }={
157 1 O [ 0.0000000000 0.0000000000 0.3693729440]
158 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
159 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
160 }
161 )
162 Atomic Masses:
163 15.99491 1.00783 1.00783
164
165 Bonds:
166 STRE s1 0.96000 1 2 O-H
167 STRE s2 0.96000 1 3 O-H
168 Bends:
169 BEND b1 109.50000 2 1 3 H-O-H
170
171 SymmMolecularCoor Parameters:
172 change_coordinates = no
173 transform_hessian = yes
174 max_kappa2 = 10.000000
175
176 GaussianBasisSet:
177 nbasis = 30
178 nshell = 13
179 nprim = 24
180 name = "6-311G**"
181 Natural Population Analysis:
182 n atom charge ne(S) ne(P) ne(D)
183 1 O -0.905149 3.736351 5.161301 0.007496
184 2 H 0.452574 0.544600 0.002825
185 3 H 0.452574 0.544600 0.002825
186
187 SCF Parameters:
188 maxiter = 100
189 density_reset_frequency = 10
190 level_shift = 0.250000
191
192 UnrestrictedSCF Parameters:
193 charge = 0.0000000000
194 nalpha = 5
195 nbeta = 5
196 alpha = [ 3 0 1 1 ]
197 beta = [ 3 0 1 1 ]
198
199 CPU Wall
200mpqc: 1.14 1.19
201 NAO: 0.03 0.03
202 calc: 0.83 0.87
203 compute gradient: 0.23 0.27
204 nuc rep: 0.00 0.00
205 one electron gradient: 0.03 0.03
206 overlap gradient: 0.01 0.01
207 two electron gradient: 0.19 0.23
208 vector: 0.59 0.60
209 density: 0.01 0.01
210 evals: 0.02 0.03
211 extrap: 0.03 0.04
212 fock: 0.48 0.49
213 start thread: 0.20 0.20
214 stop thread: 0.00 0.00
215 input: 0.28 0.29
216 vector: 0.09 0.10
217 density: 0.00 0.01
218 evals: 0.01 0.01
219 extrap: 0.03 0.02
220 fock: 0.05 0.06
221 start thread: 0.00 0.00
222 stop thread: 0.00 0.00
223
224 End Time: Sun Apr 7 06:33:17 2002
225
Note: See TracBrowser for help on using the repository browser.