source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_dh2ukmlypsto3gd2h.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: 6.6 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1-beta
4
5 Machine: x86_64-unknown-linux-gnu
6 User: mlleinin@pulsar
7 Start Time: Tue Feb 21 01:17:59 2006
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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
17 WARNING: two unbound groups of atoms
18 consider using extra_bonds input
19
20 adding bond between 1 and 2
21
22 IntCoorGen: generated 1 coordinates.
23 Forming optimization coordinates:
24 SymmMolecularCoor::form_variable_coordinates()
25 expected 0 coordinates
26 found 1 variable coordinates
27 found 0 constant coordinates
28 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
29 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
30
31 USCF::init: total charge = 0
32
33 Starting from core Hamiltonian guess
34
35 Using symmetric orthogonalization.
36 n(basis): 1 0 0 0 0 1 0 0
37 Maximum orthogonalization residual = 1
38 Minimum orthogonalization residual = 1
39 alpha = [ 1 0 0 0 0 1 0 0 ]
40 beta = [ 0 0 0 0 0 0 0 0 ]
41
42 USCF::init: total charge = 0
43
44 Using guess wavefunction as starting vector
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 nuclear repulsion energy = 0.0264588624
49
50 Beginning iterations. Basis is STO-3G.
51 2 integrals
52 iter 1 energy = -0.9331636991 delta = 8.16497e-01
53
54 <S^2>exact = 2.000000
55 <S^2> = 2.000000
56
57 total scf energy = -0.9331636991
58
59 Using symmetric orthogonalization.
60 n(basis): 1 0 0 0 0 1 0 0
61 Maximum orthogonalization residual = 1
62 Minimum orthogonalization residual = 1
63 alpha = [ 1 0 0 0 0 1 0 0 ]
64 beta = [ 0 0 0 0 0 0 0 0 ]
65
66 Molecular formula H2
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = ./uscf_dh2ukmlypsto3gd2h
71 restart_file = ./uscf_dh2ukmlypsto3gd2h.ckpt
72 restart = no
73 checkpoint = no
74 savestate = no
75 do_energy = yes
76 do_gradient = yes
77 optimize = no
78 write_pdb = no
79 print_mole = yes
80 print_timings = yes
81
82 SCF::compute: energy accuracy = 1.0000000e-08
83
84 nuclear repulsion energy = 0.0264588624
85
86 Beginning iterations. Basis is STO-3G.
87 2 integrals
88 Total integration points = 2646
89 Integrated electron density error = -0.000001622061
90 iter 1 energy = -0.9315062013 delta = 8.16497e-01
91
92 <S^2>exact = 2.000000
93 <S^2> = 2.000000
94
95 total scf energy = -0.9315062013
96
97 SCF::compute: gradient accuracy = 1.0000000e-06
98
99 Total integration points = 30362
100 Integrated electron density error = -0.000000074600
101 Total Gradient:
102 1 H -0.0000000000 -0.0000000000 -0.0000000041
103 2 H 0.0000000000 0.0000000000 0.0000000041
104
105 Value of the MolecularEnergy: -0.9315062013
106
107
108 Gradient of the MolecularEnergy:
109 1 -0.0000000041
110
111 Unrestricted Kohn-Sham (UKS) Parameters:
112 Function Parameters:
113 value_accuracy = 0.000000e+00 (1.000000e-08) (computed)
114 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
115 hessian_accuracy = 0.000000e+00 (1.000000e-04)
116
117 Molecular Coordinates:
118 IntMolecularCoor Parameters:
119 update_bmat = no
120 scale_bonds = 1.0000000000
121 scale_bends = 1.0000000000
122 scale_tors = 1.0000000000
123 scale_outs = 1.0000000000
124 symmetry_tolerance = 1.000000e-05
125 simple_tolerance = 1.000000e-03
126 coordinate_tolerance = 1.000000e-07
127 have_fixed_values = 0
128 max_update_steps = 100
129 max_update_disp = 0.500000
130 have_fixed_values = 0
131
132 Molecular formula: H2
133 molecule<Molecule>: (
134 symmetry = d2h
135 unit = "angstrom"
136 { n atoms geometry }={
137 1 H [ 0.0000000000 0.0000000000 10.0000000000]
138 2 H [ 0.0000000000 0.0000000000 -10.0000000000]
139 }
140 )
141 Atomic Masses:
142 1.00783 1.00783
143
144 Bonds:
145 STRE s1 19.99999 1 2 H-H
146
147 SymmMolecularCoor Parameters:
148 change_coordinates = no
149 transform_hessian = yes
150 max_kappa2 = 10.000000
151
152 Electronic basis:
153 GaussianBasisSet:
154 nbasis = 2
155 nshell = 2
156 nprim = 6
157 name = "STO-3G"
158 Natural Population Analysis:
159 n atom charge ne(S)
160 1 H 0.000000 1.000000
161 2 H 0.000000 1.000000
162
163 SCF Parameters:
164 maxiter = 100
165 density_reset_frequency = 10
166 level_shift = 0.250000
167
168 UnrestrictedSCF Parameters:
169 charge = 0.0000000000
170 nalpha = 2
171 nbeta = 0
172 alpha = [ 1 0 0 0 0 1 0 0 ]
173 beta = [ 0 0 0 0 0 0 0 0 ]
174
175 Functional:
176 Standard Density Functional: KMLYP
177 Sum of Functionals:
178 +0.5570000000000001 Hartree-Fock Exchange
179 +0.4430000000000000
180 Object of type SlaterXFunctional
181 +0.5520000000000000
182 Object of type VWN1LCFunctional
183 +0.4480000000000000
184 Object of type LYPCFunctional
185 Integrator:
186 RadialAngularIntegrator:
187 Pruned fine grid employed
188 CPU Wall
189mpqc: 0.27 0.27
190 NAO: 0.00 0.00
191 calc: 0.22 0.23
192 compute gradient: 0.18 0.18
193 nuc rep: 0.00 0.00
194 one electron gradient: 0.00 0.00
195 overlap gradient: 0.00 0.00
196 two electron gradient: 0.18 0.18
197 grad: 0.18 0.18
198 integrate: 0.15 0.15
199 two-body: 0.00 0.00
200 vector: 0.04 0.04
201 density: 0.00 0.00
202 evals: 0.00 0.00
203 extrap: 0.00 0.00
204 fock: 0.01 0.01
205 integrate: 0.01 0.01
206 start thread: 0.00 0.00
207 stop thread: 0.00 0.00
208 input: 0.04 0.04
209 vector: 0.00 0.00
210 density: 0.00 0.00
211 evals: 0.00 0.00
212 extrap: 0.00 0.00
213 fock: 0.00 0.00
214 start thread: 0.00 0.00
215 stop thread: 0.00 0.00
216
217 End Time: Tue Feb 21 01:18:00 2006
218
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