source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_2qnewtopt.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: 5.5 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 18:50:33 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 Using symmetric orthogonalization.
18 n(basis): 4 0 2 1
19 Maximum orthogonalization residual = 1.91335
20 Minimum orthogonalization residual = 0.361664
21
22 Restored <Optimize> from ckpt_1qnewtopt.ckpt
23
24 Molecular formula H2O
25
26 MPQC options:
27 matrixkit = <ReplSCMatrixKit>
28 filename = ckpt_2qnewtopt
29 restart_file = ckpt_1qnewtopt.ckpt
30 restart = yes
31 checkpoint = no
32 savestate = no
33 do_energy = yes
34 do_gradient = no
35 optimize = yes
36 write_pdb = no
37 print_mole = yes
38 print_timings = yes
39
40 SCF::compute: energy accuracy = 1.0655261e-06
41
42 integral intermediate storage = 15938 bytes
43 integral cache = 15983614 bytes
44 nuclear repulsion energy = 8.9310141619
45
46 565 integrals
47 iter 1 energy = -74.9655992543 delta = 7.79917e-01
48 565 integrals
49 iter 2 energy = -74.9658114788 delta = 5.80307e-03
50 565 integrals
51 iter 3 energy = -74.9658210200 delta = 1.09592e-03
52 565 integrals
53 iter 4 energy = -74.9658214099 delta = 2.89996e-04
54 565 integrals
55 iter 5 energy = -74.9658214119 delta = 1.70445e-05
56 565 integrals
57 iter 6 energy = -74.9658214122 delta = 1.14764e-05
58
59 HOMO is 1 B2 = -0.393473
60 LUMO is 4 A1 = 0.585729
61
62 total scf energy = -74.9658214122
63
64 SCF::compute: gradient accuracy = 1.0655261e-04
65
66 Total Gradient:
67 1 O -0.0000000000 0.0000000000 0.0004917690
68 2 H -0.0049560028 -0.0000000000 -0.0002458845
69 3 H 0.0049560028 -0.0000000000 -0.0002458845
70
71 Max Gradient : 0.0049560028 0.0001000000 no
72 Max Displacement : 0.0166002198 0.0001000000 no
73 Gradient*Displace: 0.0001709564 0.0001000000 no
74
75 taking step of size 0.022950
76
77 CLHF: changing atomic coordinates:
78 Molecular formula: H2O
79 molecule<Molecule>: (
80 symmetry = c2v
81 unit = "angstrom"
82 { n atoms geometry }={
83 1 O [ 0.0000000000 0.0000000000 0.4232792965]
84 2 H [ 0.7586364625 0.0000000000 -0.2116396482]
85 3 H [ -0.7586364625 -0.0000000000 -0.2116396482]
86 }
87 )
88 Atomic Masses:
89 15.99491 1.00783 1.00783
90 The optimization has NOT converged.
91
92 Function Parameters:
93 value_accuracy = 3.373049e-09 (1.065526e-06)
94 gradient_accuracy = 3.373049e-07 (1.065526e-04)
95 hessian_accuracy = 0.000000e+00 (1.000000e-04)
96
97 Molecular Coordinates:
98 IntMolecularCoor Parameters:
99 update_bmat = no
100 scale_bonds = 1
101 scale_bends = 1
102 scale_tors = 1
103 scale_outs = 1
104 symmetry_tolerance = 1.000000e-05
105 simple_tolerance = 1.000000e-03
106 coordinate_tolerance = 1.000000e-07
107 have_fixed_values = 0
108 max_update_steps = 100
109 max_update_disp = 0.500000
110 have_fixed_values = 0
111
112 Molecular formula: H2O
113 molecule<Molecule>: (
114 symmetry = c2v
115 unit = "angstrom"
116 { n atoms geometry }={
117 1 O [ 0.0000000000 0.0000000000 0.4232792965]
118 2 H [ 0.7586364625 0.0000000000 -0.2116396482]
119 3 H [ -0.7586364625 -0.0000000000 -0.2116396482]
120 }
121 )
122 Atomic Masses:
123 15.99491 1.00783 1.00783
124
125 Bonds:
126 STRE s1 0.98927 1 2 O-H
127 STRE s2 0.98927 1 3 O-H
128 Bends:
129 BEND b1 100.14665 2 1 3 H-O-H
130
131 SymmMolecularCoor Parameters:
132 change_coordinates = no
133 transform_hessian = yes
134 max_kappa2 = 10.000000
135
136 GaussianBasisSet:
137 nbasis = 7
138 nshell = 4
139 nprim = 12
140 name = "STO-3G"
141 SCF Parameters:
142 maxiter = 40
143 density_reset_frequency = 10
144 level_shift = 0.000000
145
146 CLSCF Parameters:
147 charge = 0
148 ndocc = 5
149 docc = [ 3 0 1 1 ]
150
151 CPU Wall
152mpqc: 0.05 0.08
153 calc: 0.02 0.05
154 compute gradient: 0.01 0.01
155 nuc rep: 0.00 0.00
156 one electron gradient: 0.01 0.00
157 overlap gradient: 0.00 0.00
158 two electron gradient: 0.00 0.01
159 contribution: 0.00 0.00
160 start thread: 0.00 0.00
161 stop thread: 0.00 0.00
162 setup: 0.00 0.00
163 vector: 0.00 0.04
164 density: 0.00 0.00
165 evals: 0.00 0.00
166 extrap: 0.00 0.00
167 fock: 0.00 0.01
168 accum: 0.00 0.00
169 ao_gmat: 0.00 0.00
170 start thread: 0.00 0.00
171 stop thread: 0.00 0.00
172 init pmax: 0.00 0.00
173 local data: 0.00 0.00
174 setup: 0.00 0.00
175 sum: 0.00 0.00
176 symm: 0.00 0.00
177 input: 0.03 0.03
178
179 End Time: Sun Jan 9 18:50:34 2005
180
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