source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_uksxalpha.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: 6.8 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@n65
7 Start Time: Sun Jan 9 18:51:21 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 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
18
19 USCF::init: total charge = 0
20
21 Starting from core Hamiltonian guess
22
23 Using symmetric orthogonalization.
24 n(basis): 4 0 1 1
25 Maximum orthogonalization residual = 1.63055
26 Minimum orthogonalization residual = 0.398251
27 alpha = [ 3 0 1 1 ]
28 beta = [ 2 0 1 1 ]
29
30 Molecular formula HO
31
32 MPQC options:
33 matrixkit = <ReplSCMatrixKit>
34 filename = ckpt_uksxalpha
35 restart_file = ckpt_uksxalpha.ckpt
36 restart = no
37 checkpoint = yes
38 savestate = yes
39 do_energy = yes
40 do_gradient = yes
41 optimize = no
42 write_pdb = no
43 print_mole = yes
44 print_timings = yes
45
46
47 SCF::compute: energy accuracy = 1.0000000e-08
48
49 nuclear repulsion energy = 4.2334179920
50
51 510 integrals
52 Total integration points = 2706
53 Integrated electron density error = -0.000163434159
54 iter 1 energy = -73.2888201072 delta = 8.39848e-01
55 510 integrals
56 Total integration points = 2706
57 Integrated electron density error = -0.000238425439
58 iter 2 energy = -73.6404902812 delta = 1.56820e-01
59 510 integrals
60 Total integration points = 2706
61 Integrated electron density error = -0.000247480631
62 iter 3 energy = -73.6555684050 delta = 4.58680e-02
63 510 integrals
64 Total integration points = 2706
65 Integrated electron density error = -0.000253764314
66 iter 4 energy = -73.6578508417 delta = 2.15087e-02
67 510 integrals
68 Total integration points = 7602
69 Integrated electron density error = 0.000009243436
70 iter 5 energy = -73.6583806068 delta = 7.23405e-03
71 510 integrals
72 Total integration points = 7602
73 Integrated electron density error = 0.000009215525
74 iter 6 energy = -73.6584229321 delta = 2.43831e-03
75 510 integrals
76 Total integration points = 16558
77 Integrated electron density error = 0.000003909458
78 iter 7 energy = -73.6584098791 delta = 8.49934e-04
79 510 integrals
80 Total integration points = 16558
81 Integrated electron density error = 0.000003909555
82 iter 8 energy = -73.6584103201 delta = 2.58146e-04
83 510 integrals
84 Total integration points = 30890
85 Integrated electron density error = -0.000000062484
86 iter 9 energy = -73.6584078620 delta = 7.85367e-05
87 510 integrals
88 Total integration points = 30890
89 Integrated electron density error = -0.000000062453
90 iter 10 energy = -73.6584078673 delta = 2.38602e-05
91 510 integrals
92 Total integration points = 30890
93 Integrated electron density error = -0.000000062432
94 iter 11 energy = -73.6584078679 delta = 7.64392e-06
95 510 integrals
96 Total integration points = 30890
97 Integrated electron density error = -0.000000062428
98 iter 12 energy = -73.6584078679 delta = 2.40955e-06
99 510 integrals
100 Total integration points = 30890
101 Integrated electron density error = -0.000000062428
102 iter 13 energy = -73.6584078679 delta = 7.63351e-07
103 509 integrals
104 Total integration points = 30890
105 Integrated electron density error = -0.000000062427
106 iter 14 energy = -73.6584078678 delta = 2.36589e-07
107 510 integrals
108 Total integration points = 30890
109 Integrated electron density error = -0.000000062427
110 iter 15 energy = -73.6584078678 delta = 7.49659e-08
111 509 integrals
112 Total integration points = 30890
113 Integrated electron density error = -0.000000062427
114 iter 16 energy = -73.6584078678 delta = 2.46894e-08
115
116 <S^2>exact = 0.750000
117 <S^2> = 0.752033
118
119 total scf energy = -73.6584078678
120
121 SCF::compute: gradient accuracy = 1.0000000e-06
122
123 Total integration points = 30890
124 Integrated electron density error = -0.000000062505
125 Total Gradient:
126 1 O -0.0000000000 -0.0000000000 0.0269024750
127 2 H 0.0000000000 0.0000000000 -0.0269024750
128Value of the MolecularEnergy: -73.6584078678
129
130
131 Gradient of the MolecularEnergy:
132 1 -0.0000000000
133 2 -0.0000000000
134 3 0.0269024750
135 4 0.0000000000
136 5 0.0000000000
137 6 -0.0269024750
138
139 Unrestricted Kohn-Sham (UKS) Parameters:
140 Function Parameters:
141 value_accuracy = 8.049678e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 8.049678e-07 (1.000000e-06) (computed)
143 hessian_accuracy = 0.000000e+00 (1.000000e-04)
144
145 Molecule:
146 Molecular formula: HO
147 molecule<Molecule>: (
148 symmetry = c2v
149 unit = "angstrom"
150 { n atoms geometry }={
151 1 O [ 0.0000000000 0.0000000000 0.0000000000]
152 2 H [ 0.0000000000 0.0000000000 1.0000000000]
153 }
154 )
155 Atomic Masses:
156 15.99491 1.00783
157
158 GaussianBasisSet:
159 nbasis = 6
160 nshell = 3
161 nprim = 9
162 name = "STO-3G"
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 = 5
171 nbeta = 4
172 alpha = [ 3 0 1 1 ]
173 beta = [ 2 0 1 1 ]
174
175 Functional:
176 Standard Density Functional: XALPHA
177 Sum of Functionals:
178 +1.0000000000000000
179 XalphaFunctional: alpha = 0.70000000
180 Integrator:
181 RadialAngularIntegrator:
182 Pruned fine grid employed
183 CPU Wall
184mpqc: 1.18 1.20
185 calc: 1.13 1.16
186 compute gradient: 0.18 0.18
187 nuc rep: 0.00 0.00
188 one electron gradient: 0.01 0.00
189 overlap gradient: 0.00 0.00
190 two electron gradient: 0.17 0.18
191 grad: 0.17 0.18
192 integrate: 0.13 0.13
193 two-body: 0.00 0.00
194 vector: 0.95 0.98
195 density: 0.01 0.01
196 evals: 0.00 0.01
197 extrap: 0.04 0.02
198 fock: 0.86 0.85
199 integrate: 0.78 0.78
200 start thread: 0.00 0.00
201 stop thread: 0.00 0.00
202 input: 0.05 0.04
203
204 End Time: Sun Jan 9 18:51:22 2005
205
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