source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_0uksxalpha.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: 5.2 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@n65
7 Start Time: Sun Jan 9 18:49:20 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_0uksxalpha
35 restart_file = ckpt_0uksxalpha.ckpt
36 restart = no
37 checkpoint = yes
38 savestate = yes
39 do_energy = yes
40 do_gradient = no
41 optimize = no
42 write_pdb = no
43 print_mole = yes
44 print_timings = yes
45
46
47 SCF::compute: energy accuracy = 1.0000000e-06
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
100 <S^2>exact = 0.750000
101 <S^2> = 0.752033
102
103 total scf energy = -73.6584078679
104Value of the MolecularEnergy: -73.6584078679
105
106 Unrestricted Kohn-Sham (UKS) Parameters:
107 Function Parameters:
108 value_accuracy = 7.633509e-07 (1.000000e-06) (computed)
109 gradient_accuracy = 0.000000e+00 (1.000000e-06)
110 hessian_accuracy = 0.000000e+00 (1.000000e-04)
111
112 Molecule:
113 Molecular formula: HO
114 molecule<Molecule>: (
115 symmetry = c2v
116 unit = "angstrom"
117 { n atoms geometry }={
118 1 O [ 0.0000000000 0.0000000000 0.0000000000]
119 2 H [ 0.0000000000 0.0000000000 1.0000000000]
120 }
121 )
122 Atomic Masses:
123 15.99491 1.00783
124
125 GaussianBasisSet:
126 nbasis = 6
127 nshell = 3
128 nprim = 9
129 name = "STO-3G"
130 SCF Parameters:
131 maxiter = 100
132 density_reset_frequency = 10
133 level_shift = 0.250000
134
135 UnrestrictedSCF Parameters:
136 charge = 0
137 nalpha = 5
138 nbeta = 4
139 alpha = [ 3 0 1 1 ]
140 beta = [ 2 0 1 1 ]
141
142 Functional:
143 Standard Density Functional: XALPHA
144 Sum of Functionals:
145 +1.0000000000000000
146 XalphaFunctional: alpha = 0.70000000
147 Integrator:
148 RadialAngularIntegrator:
149 Pruned fine grid employed
150 CPU Wall
151mpqc: 0.66 0.86
152 calc: 0.61 0.80
153 vector: 0.61 0.80
154 density: 0.02 0.01
155 evals: 0.01 0.01
156 extrap: 0.01 0.02
157 fock: 0.52 0.51
158 integrate: 0.44 0.46
159 start thread: 0.00 0.00
160 stop thread: 0.00 0.00
161 input: 0.05 0.05
162
163 End Time: Sun Jan 9 18:49:21 2005
164
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