source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/qmmm1.out@ a844d8

Candidate_v1.6.1
Last change on this file since a844d8 was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 8.1 KB
RevLine 
[398fcd]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-debug
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@brio
7 Start Time: Fri Jul 1 08:26:36 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 /usr/local/mpqc/2.3.0-debug/share/atominfo.kv.
17 Reading file /usr/local/mpqc/2.3.0-debug/share/basis/3-21gS.kv.
18 Reading file /usr/local/mpqc/2.3.0-debug/share/basis/sto-3g.kv.
19
20 CLSCF::init: total charge = 0
21
22 docc = [ 5 ]
23 nbasis = 7
24
25 CLSCF::init: total charge = 0
26
27 docc = [ 5 ]
28 nbasis = 13
29
30 Molecular formula Q4H2O
31
32 MPQC options:
33 matrixkit = <ReplSCMatrixKit>
34 filename = methods_qmmm1
35 restart_file = methods_qmmm1.ckpt
36 restart = yes
37 checkpoint = no
38 savestate = no
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 SCF::compute: energy accuracy = 1.0000000e-08
47
48 nuclear repulsion energy = 10.8049215687
49
50 integral intermediate storage = 15596 bytes
51 integral cache = 15982948 bytes
52 Projecting guess wavefunction into the present basis set
53
54 SCF::compute: energy accuracy = 1.0000000e-06
55
56 nuclear repulsion energy = 10.8049215687
57
58 integral intermediate storage = 15554 bytes
59 integral cache = 15983998 bytes
60 Starting from core Hamiltonian guess
61
62 Using symmetric orthogonalization.
63 n(basis): 7
64 Maximum orthogonalization residual = 1.94213
65 Minimum orthogonalization residual = 0.341928
66 733 integrals
67 iter 1 energy = -74.6206362734 delta = 7.47637e-01
68 733 integrals
69 iter 2 energy = -74.9220714834 delta = 2.28568e-01
70 733 integrals
71 iter 3 energy = -74.9397073611 delta = 6.30994e-02
72 733 integrals
73 iter 4 energy = -74.9404208093 delta = 1.56301e-02
74 733 integrals
75 iter 5 energy = -74.9404490606 delta = 2.91483e-03
76 733 integrals
77 iter 6 energy = -74.9404493654 delta = 2.98068e-04
78 733 integrals
79 iter 7 energy = -74.9404493655 delta = 6.38648e-06
80
81 HOMO is 5 A = -0.532606
82 LUMO is 6 A = 0.470091
83
84 total scf energy = -74.9404493655
85
86 Projecting the guess density.
87
88 The number of electrons in the guess density = 10
89 Using symmetric orthogonalization.
90 n(basis): 13
91 Maximum orthogonalization residual = 3.19722
92 Minimum orthogonalization residual = 0.106926
93 The number of electrons in the projected density = 9.9536
94
95 5776 integrals
96 iter 1 energy = -75.4601504449 delta = 3.14715e-01
97 5776 integrals
98 iter 2 energy = -75.5400681024 delta = 4.32407e-02
99 5776 integrals
100 iter 3 energy = -75.5486484872 delta = 1.35926e-02
101 5776 integrals
102 iter 4 energy = -75.5499771725 delta = 4.26337e-03
103 5776 integrals
104 iter 5 energy = -75.5501133208 delta = 2.21921e-03
105 5776 integrals
106 iter 6 energy = -75.5501140959 delta = 1.71511e-04
107 5776 integrals
108 iter 7 energy = -75.5501141222 delta = 3.08898e-05
109 5776 integrals
110 iter 8 energy = -75.5501141251 delta = 1.19079e-05
111 5776 integrals
112 iter 9 energy = -75.5501141252 delta = 1.87714e-06
113 5776 integrals
114 iter 10 energy = -75.5501141252 delta = 5.29585e-07
115 5776 integrals
116 iter 11 energy = -75.5501141252 delta = 2.14644e-08
117
118 HOMO is 5 A = -0.616444
119 LUMO is 6 A = 0.133460
120
121 total scf energy = -75.5501141252
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 Q -0.0000000000 -0.0000000000 -0.1282986695
127 2 Q -0.0000000000 0.0000000000 0.0066086645
128 3 Q -0.0027957319 -0.0000000000 -0.0019245944
129 4 Q 0.0027957319 -0.0000000000 -0.0019245944
130 5 O 0.0000000000 0.0000000000 0.1471443088
131 6 H -0.0221914373 0.0000000000 -0.0108025575
132 7 H 0.0221914373 -0.0000000000 -0.0108025575
133
134 Value of the MolecularEnergy: -75.5501141252
135
136
137 Gradient of the MolecularEnergy:
138 1 -0.0000000000
139 2 -0.0000000000
140 3 -0.1282986695
141 4 -0.0000000000
142 5 0.0000000000
143 6 0.0066086645
144 7 -0.0027957319
145 8 -0.0000000000
146 9 -0.0019245944
147 10 0.0027957319
148 11 -0.0000000000
149 12 -0.0019245944
150 13 0.0000000000
151 14 0.0000000000
152 15 0.1471443088
153 16 -0.0221914373
154 17 0.0000000000
155 18 -0.0108025575
156 19 0.0221914373
157 20 -0.0000000000
158 21 -0.0108025575
159
160 Function Parameters:
161 value_accuracy = 7.434933e-10 (1.000000e-08) (computed)
162 gradient_accuracy = 7.434933e-08 (1.000000e-06) (computed)
163 hessian_accuracy = 0.000000e+00 (1.000000e-04)
164
165 Molecule:
166 Molecular formula: Q4H2O
167 molecule<Molecule>: (
168 symmetry = c1
169 { n atoms charge geometry }={
170 1 Q 0.100000000000000 [ 0.0000000000 0.0000000000 2.0000000000]
171 2 Q 0.100000000000000 [ 0.0000000000 0.0000000000 -2.0000000000]
172 3 Q 0.100000000000000 [ 4.0000000000 0.0000000000 0.0000000000]
173 4 Q 0.100000000000000 [ -4.0000000000 0.0000000000 0.0000000000]
174 5 O 8.000000000000000 [ 0.0000000000 0.0000000000 0.7450000000]
175 6 H 1.000000000000000 [ 1.4000000000 0.0000000000 -0.4000000000]
176 7 H 1.000000000000000 [ -1.4000000000 0.0000000000 -0.4000000000]
177 }
178 )
179 Atomic Masses:
180 0.00000 0.00000 0.00000 0.00000 15.99491
181 1.00783 1.00783
182
183 Electronic basis:
184 GaussianBasisSet:
185 nbasis = 13
186 nshell = 7
187 nprim = 12
188 name = "3-21G*"
189 SCF Parameters:
190 maxiter = 40
191 density_reset_frequency = 10
192 level_shift = 0.000000
193
194 CLSCF Parameters:
195 charge = 0.0000000000
196 ndocc = 5
197 docc = [ 5 ]
198
199 CPU Wall
200mpqc: 0.21 0.21
201 calc: 0.13 0.13
202 compute gradient: 0.04 0.04
203 nuc rep: 0.00 0.00
204 one electron gradient: 0.01 0.01
205 overlap gradient: 0.00 0.00
206 two electron gradient: 0.03 0.03
207 contribution: 0.02 0.02
208 start thread: 0.02 0.02
209 stop thread: 0.00 0.00
210 setup: 0.01 0.01
211 vector: 0.09 0.09
212 density: 0.00 0.00
213 evals: 0.01 0.01
214 extrap: 0.01 0.01
215 fock: 0.04 0.04
216 accum: 0.00 0.00
217 ao_gmat: 0.03 0.03
218 start thread: 0.03 0.03
219 stop thread: 0.00 0.00
220 init pmax: 0.00 0.00
221 local data: 0.00 0.00
222 setup: 0.00 0.00
223 sum: 0.00 0.00
224 symm: 0.00 0.00
225 vector: 0.03 0.03
226 density: 0.00 0.00
227 evals: 0.00 0.00
228 extrap: 0.01 0.00
229 fock: 0.01 0.01
230 accum: 0.00 0.00
231 ao_gmat: 0.01 0.01
232 start thread: 0.01 0.01
233 stop thread: 0.00 0.00
234 init pmax: 0.00 0.00
235 local data: 0.00 0.00
236 setup: 0.00 0.00
237 sum: 0.00 0.00
238 symm: 0.00 0.00
239 input: 0.08 0.08
240
241 End Time: Fri Jul 1 08:26:36 2005
242
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