source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ccaintv3_scfsto3gc2varrayintv3.out

Candidate_v1.6.1
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
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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: jpkenny@kenny-laptop
7 Start Time: Wed Aug 3 10:26:53 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 Initializing CCA framework with args:
15 --path /home/jpkenny/src/mpqc-clean/mpqc.install/lib/cca --load MPQC.IntegralEvaluatorFactory
16
17 Using IntegralV3 by default for molecular integrals evaluation
18
19 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
20
21 IntCoorGen: generated 3 coordinates.
22 Forming optimization coordinates:
23 SymmMolecularCoor::form_variable_coordinates()
24 expected 3 coordinates
25 found 2 variable coordinates
26 found 0 constant coordinates
27 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/sto-3g.kv.
28
29 CLSCF::init: total charge = 0
30
31 Starting from core Hamiltonian guess
32
33 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
34 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
35 Molecule: setting point group to c2v
36 Using symmetric orthogonalization.
37 n(basis): 4 0 2 1
38 Maximum orthogonalization residual = 1.9104
39 Minimum orthogonalization residual = 0.344888
40 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
41 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
42 Molecule: setting point group to c2v
43 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
44 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
45 Molecule: setting point group to c2v
46 docc = [ 3 0 1 1 ]
47 nbasis = 7
48
49 Molecular formula H2O
50
51 MPQC options:
52 matrixkit = <ReplSCMatrixKit>
53 filename = run/ccaintv3_scfsto3gc2varrayintv3
54 restart_file = run/ccaintv3_scfsto3gc2varrayintv3.ckpt
55 restart = no
56 checkpoint = no
57 savestate = no
58 do_energy = yes
59 do_gradient = no
60 optimize = no
61 write_pdb = no
62 print_mole = yes
63 print_timings = yes
64
65 SCF::compute: energy accuracy = 1.0000000e-06
66
67 nuclear repulsion energy = 9.1571164588
68
69 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
70 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
71 Molecule: setting point group to c2v
72 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
73 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
74 Molecule: setting point group to c2v
75 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
76 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
77 Molecule: setting point group to c2v
78 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
79 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
80 Molecule: setting point group to c2v
81 integral intermediate storage = 0 bytes
82 integral cache = 31999552 bytes
83 565 integrals
84 iter 1 energy = -74.6468200575 delta = 7.47315e-01
85 565 integrals
86 iter 2 energy = -74.9403205745 delta = 2.28186e-01
87 565 integrals
88 iter 3 energy = -74.9595588694 delta = 6.73664e-02
89 565 integrals
90 iter 4 energy = -74.9606496999 delta = 1.99313e-02
91 565 integrals
92 iter 5 energy = -74.9607021286 delta = 4.63824e-03
93 565 integrals
94 iter 6 energy = -74.9607024815 delta = 3.51696e-04
95 565 integrals
96 iter 7 energy = -74.9607024827 delta = 2.28520e-05
97
98 HOMO is 1 B2 = -0.386942
99 LUMO is 4 A1 = 0.592900
100
101 total scf energy = -74.9607024827
102
103 Value of the MolecularEnergy: -74.9607024827
104
105 Function Parameters:
106 value_accuracy = 1.572212e-07 (1.000000e-06) (computed)
107 gradient_accuracy = 0.000000e+00 (1.000000e-06)
108 hessian_accuracy = 0.000000e+00 (1.000000e-04)
109
110 Molecular Coordinates:
111 IntMolecularCoor Parameters:
112 update_bmat = no
113 scale_bonds = 1
114 scale_bends = 1
115 scale_tors = 1
116 scale_outs = 1
117 symmetry_tolerance = 1.000000e-05
118 simple_tolerance = 1.000000e-03
119 coordinate_tolerance = 1.000000e-07
120 have_fixed_values = 0
121 max_update_steps = 100
122 max_update_disp = 0.500000
123 have_fixed_values = 0
124
125 Molecular formula: H2O
126 molecule<Molecule>: (
127 symmetry = c2v
128 unit = "angstrom"
129 { n atoms geometry }={
130 1 O [ 0.0000000000 0.0000000000 0.3693729440]
131 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
132 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
133 }
134 )
135 Atomic Masses:
136 15.99491 1.00783 1.00783
137
138 Bonds:
139 STRE s1 0.96000 1 2 O-H
140 STRE s2 0.96000 1 3 O-H
141 Bends:
142 BEND b1 109.50000 2 1 3 H-O-H
143
144 SymmMolecularCoor Parameters:
145 change_coordinates = no
146 transform_hessian = yes
147 max_kappa2 = 10.000000
148
149 Electronic basis:
150 GaussianBasisSet:
151 nbasis = 7
152 nshell = 4
153 nprim = 12
154 name = "STO-3G"
155 Natural Population Analysis:
156 n atom charge ne(S) ne(P)
157 1 O -0.404502 3.732558 4.671944
158 2 H 0.202251 0.797749
159 3 H 0.202251 0.797749
160
161 SCF Parameters:
162 maxiter = 40
163 density_reset_frequency = 10
164 level_shift = 0.000000
165
166 CLSCF Parameters:
167 charge = 0
168 ndocc = 5
169 docc = [ 3 0 1 1 ]
170
171 The following keywords in "/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref/ccaintv3_scfsto3gc2varrayintv3.in" were ignored:
172 mpqc:mole:multiplicity
173
174 CPU Wall
175mpqc: 1.41 1.79
176 NAO: 0.01 0.01
177 calc: 0.72 0.83
178 vector: 0.72 0.83
179 density: 0.00 0.00
180 evals: 0.02 0.02
181 extrap: 0.00 0.00
182 fock: 0.08 0.13
183 accum: 0.00 0.00
184 ao_gmat: 0.06 0.11
185 start thread: 0.06 0.11
186 stop thread: 0.00 0.00
187 init pmax: 0.00 0.00
188 local data: 0.00 0.00
189 setup: 0.00 0.00
190 sum: 0.00 0.00
191 symm: 0.02 0.02
192 input: 0.68 0.95
193
194 End Time: Wed Aug 3 10:26:55 2005
195
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