source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_hsosksxalpha.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: 6.1 KB
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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 18:51:19 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 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
18
19 HSOSSCF::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 docc = [ 2 0 1 1 ]
28 socc = [ 1 0 0 0 ]
29
30 Molecular formula HO
31
32 MPQC options:
33 matrixkit = <ReplSCMatrixKit>
34 filename = ckpt_hsosksxalpha
35 restart_file = ckpt_hsosksxalpha.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 = -0.000163456595
54 iter 1 energy = -73.2888201071 delta = 8.39848e-01
55 510 integrals
56 Total integration points = 2706
57 Integrated electron density error = -0.000254021652
58 iter 2 energy = -73.6551903547 delta = 2.00969e-01
59 510 integrals
60 Total integration points = 7602
61 Integrated electron density error = 0.000009308023
62 iter 3 energy = -73.6573548027 delta = 2.21584e-02
63 510 integrals
64 Total integration points = 7602
65 Integrated electron density error = 0.000009227793
66 iter 4 energy = -73.6575099616 delta = 6.76777e-03
67 510 integrals
68 Total integration points = 16558
69 Integrated electron density error = 0.000003918516
70 iter 5 energy = -73.6575074503 delta = 1.66620e-03
71 510 integrals
72 Total integration points = 16558
73 Integrated electron density error = 0.000003918379
74 iter 6 energy = -73.6575081060 delta = 4.38271e-04
75 510 integrals
76 Total integration points = 30890
77 Integrated electron density error = -0.000000062443
78 iter 7 energy = -73.6575055984 delta = 6.84162e-05
79 510 integrals
80 Total integration points = 30890
81 Integrated electron density error = -0.000000062443
82 iter 8 energy = -73.6575055991 delta = 1.26539e-05
83 510 integrals
84 Total integration points = 30890
85 Integrated electron density error = -0.000000062438
86 iter 9 energy = -73.6575055991 delta = 2.44490e-06
87 510 integrals
88 Total integration points = 30890
89 Integrated electron density error = -0.000000062438
90 iter 10 energy = -73.6575055991 delta = 4.20206e-07
91 510 integrals
92 Total integration points = 30890
93 Integrated electron density error = -0.000000062438
94 iter 11 energy = -73.6575055991 delta = 7.96820e-08
95 510 integrals
96 Total integration points = 30890
97 Integrated electron density error = -0.000000062438
98 iter 12 energy = -73.6575055991 delta = 1.54686e-08
99
100 HOMO is 1 B1 = 0.024403
101 LUMO is 4 A1 = 0.366171
102
103 total scf energy = -73.6575055991
104
105 SCF::compute: gradient accuracy = 1.0000000e-06
106
107 Total integration points = 30890
108 Integrated electron density error = -0.000000062516
109 Total Gradient:
110 1 O -0.0000000000 -0.0000000000 0.0246241316
111 2 H 0.0000000000 0.0000000000 -0.0246241316
112Value of the MolecularEnergy: -73.6575055991
113
114
115 Gradient of the MolecularEnergy:
116 1 -0.0000000000
117 2 -0.0000000000
118 3 0.0246241316
119 4 0.0000000000
120 5 0.0000000000
121 6 -0.0246241316
122
123 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
124 Function Parameters:
125 value_accuracy = 2.874911e-09 (1.000000e-08) (computed)
126 gradient_accuracy = 2.874911e-07 (1.000000e-06) (computed)
127 hessian_accuracy = 0.000000e+00 (1.000000e-04)
128
129 Molecule:
130 Molecular formula: HO
131 molecule<Molecule>: (
132 symmetry = c2v
133 unit = "angstrom"
134 { n atoms geometry }={
135 1 O [ 0.0000000000 0.0000000000 0.0000000000]
136 2 H [ 0.0000000000 0.0000000000 1.0000000000]
137 }
138 )
139 Atomic Masses:
140 15.99491 1.00783
141
142 GaussianBasisSet:
143 nbasis = 6
144 nshell = 3
145 nprim = 9
146 name = "STO-3G"
147 SCF Parameters:
148 maxiter = 100
149 density_reset_frequency = 10
150 level_shift = 0.250000
151
152 HSOSSCF Parameters:
153 charge = 0.0000000000
154 ndocc = 4
155 nsocc = 1
156 docc = [ 2 0 1 1 ]
157 socc = [ 1 0 0 0 ]
158
159 Functional:
160 Standard Density Functional: XALPHA
161 Sum of Functionals:
162 +1.0000000000000000
163 XalphaFunctional: alpha = 0.70000000
164 Integrator:
165 RadialAngularIntegrator:
166 Pruned fine grid employed
167 CPU Wall
168mpqc: 1.06 1.08
169 calc: 1.02 1.04
170 compute gradient: 0.26 0.26
171 nuc rep: 0.00 0.00
172 one electron gradient: 0.00 0.00
173 overlap gradient: 0.00 0.00
174 two electron gradient: 0.26 0.26
175 grad: 0.26 0.26
176 integrate: 0.21 0.21
177 two-body: 0.01 0.00
178 vector: 0.76 0.78
179 density: 0.01 0.00
180 evals: 0.04 0.01
181 extrap: 0.00 0.02
182 fock: 0.67 0.68
183 integrate: 0.61 0.62
184 start thread: 0.01 0.00
185 stop thread: 0.00 0.00
186 input: 0.04 0.04
187
188 End Time: Sun Jan 9 18:51:20 2005
189
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