source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_nh3_cs_scfsto3gauto.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: 8.1 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sun Apr 7 06:10:23 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 Molecule: setting point group to cs
15
16 IntCoorGen: generated 9 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 6 coordinates
20 found 2 variable coordinates
21 found 0 constant coordinates
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
25 CLSCF::init: total charge = 0
26
27 Starting from core Hamiltonian guess
28
29 Using symmetric orthogonalization.
30 n(SO): 6 2
31 Maximum orthogonalization residual = 2.18453
32 Minimum orthogonalization residual = 0.27266
33 docc = [ 4 1 ]
34 nbasis = 8
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 6 2
40 Maximum orthogonalization residual = 2.18453
41 Minimum orthogonalization residual = 0.27266
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 40974 bytes
47 integral cache = 31958450 bytes
48 nuclear repulsion energy = 11.8429054783
49
50 802 integrals
51 iter 1 energy = -55.1657623266 delta = 6.00016e-01
52 802 integrals
53 iter 2 energy = -55.4396390801 delta = 2.05639e-01
54 802 integrals
55 iter 3 energy = -55.4538648782 delta = 4.93157e-02
56 802 integrals
57 iter 4 energy = -55.4550935675 delta = 1.93956e-02
58 802 integrals
59 iter 5 energy = -55.4551472679 delta = 4.12395e-03
60 802 integrals
61 iter 6 energy = -55.4551508381 delta = 1.20996e-03
62 802 integrals
63 iter 7 energy = -55.4551508394 delta = 1.91421e-05
64
65 HOMO is 4 A' = -0.360295
66 LUMO is 5 A' = 0.636216
67
68 total scf energy = -55.4551508394
69
70 docc = [ 4 1 ]
71 nbasis = 8
72
73 Molecular formula H3N
74
75 MPQC options:
76 matrixkit = <ReplSCMatrixKit>
77 filename = symm3_nh3_cs_scfsto3gauto
78 restart_file = symm3_nh3_cs_scfsto3gauto.ckpt
79 restart = no
80 checkpoint = no
81 savestate = no
82 do_energy = yes
83 do_gradient = yes
84 optimize = no
85 write_pdb = no
86 print_mole = yes
87 print_timings = yes
88
89 SCF::compute: energy accuracy = 1.0000000e-08
90
91 integral intermediate storage = 40974 bytes
92 integral cache = 31958450 bytes
93 nuclear repulsion energy = 11.8429054783
94
95 802 integrals
96 iter 1 energy = -55.4551508394 delta = 6.06171e-01
97 802 integrals
98 iter 2 energy = -55.4551508394 delta = 6.44369e-10
99
100 HOMO is 4 A' = -0.360295
101 LUMO is 5 A' = 0.636216
102
103 total scf energy = -55.4551508394
104
105 SCF::compute: gradient accuracy = 1.0000000e-06
106
107 Total Gradient:
108 1 N -0.0000000224 -0.0085407272 0.0000000376
109 2 H -0.0096127734 0.0028469032 0.0000000013
110 3 H 0.0048063860 0.0028469020 0.0083249068
111 4 H 0.0048064099 0.0028469220 -0.0083249457
112
113 Value of the MolecularEnergy: -55.4551508394
114
115
116 Gradient of the MolecularEnergy:
117 1 0.0030905236
118 2 -0.0170095779
119
120 Function Parameters:
121 value_accuracy = 1.104483e-10 (1.000000e-08) (computed)
122 gradient_accuracy = 1.104483e-08 (1.000000e-06) (computed)
123 hessian_accuracy = 0.000000e+00 (1.000000e-04)
124
125 Molecular Coordinates:
126 IntMolecularCoor Parameters:
127 update_bmat = no
128 scale_bonds = 1.0000000000
129 scale_bends = 1.0000000000
130 scale_tors = 1.0000000000
131 scale_outs = 1.0000000000
132 symmetry_tolerance = 1.000000e-05
133 simple_tolerance = 1.000000e-03
134 coordinate_tolerance = 1.000000e-07
135 have_fixed_values = 0
136 max_update_steps = 100
137 max_update_disp = 0.500000
138 have_fixed_values = 0
139
140 Molecular formula: H3N
141 molecule<Molecule>: (
142 symmetry = cs
143 symmetry_frame = [
144 [ 0.4999999999995278 0.0000000600655948 0.8660254037847092]
145 [ 0.0000000000000000 0.9999999999999976 -0.0000000693577747]
146 [ -0.8660254037847113 0.0000000346788873 0.4999999999995265]]
147 unit = "angstrom"
148 { n atoms geometry }={
149 1 N [ 0.0000000045 0.0756209308 0.0000000026]
150 2 H [ 0.9306492374 -0.3502346394 0.0000000000]
151 3 H [ -0.4653246608 -0.3502345276 -0.8059659059]
152 4 H [ -0.4653246397 -0.3502345276 0.8059658695]
153 }
154 )
155 Atomic Masses:
156 14.00307 1.00783 1.00783 1.00783
157
158 Bonds:
159 STRE s1 1.02346 1 2 N-H
160 STRE s2 1.02346 1 3 N-H
161 STRE s3 1.02345 1 4 N-H
162 Bends:
163 BEND b1 103.90404 2 1 3 H-N-H
164 BEND b2 103.90404 2 1 4 H-N-H
165 BEND b3 103.90404 3 1 4 H-N-H
166 Out of Plane:
167 OUT o1 -67.05245 2 1 3 4 H-N-H-H
168 OUT o2 67.05245 3 1 2 4 H-N-H-H
169 OUT o3 -67.05245 4 1 2 3 H-N-H-H
170
171 SymmMolecularCoor Parameters:
172 change_coordinates = no
173 transform_hessian = yes
174 max_kappa2 = 10.000000
175
176 GaussianBasisSet:
177 nbasis = 8
178 nshell = 5
179 nprim = 15
180 name = "STO-3G"
181 Natural Population Analysis:
182 n atom charge ne(S) ne(P)
183 1 N -0.440743 3.492824 3.947919
184 2 H 0.146914 0.853086
185 3 H 0.146914 0.853086
186 4 H 0.146914 0.853086
187
188 SCF Parameters:
189 maxiter = 40
190 density_reset_frequency = 10
191 level_shift = 0.000000
192
193 CLSCF Parameters:
194 charge = 0.0000000000
195 ndocc = 5
196 docc = [ 4 1 ]
197
198 The following keywords in "symm3_nh3_cs_scfsto3gauto.in" were ignored:
199 mpqc:mole:guess_wavefunction:multiplicity
200 mpqc:mole:multiplicity
201
202 CPU Wall
203mpqc: 0.26 0.27
204 NAO: 0.01 0.01
205 calc: 0.06 0.07
206 compute gradient: 0.05 0.05
207 nuc rep: 0.00 0.00
208 one electron gradient: 0.00 0.01
209 overlap gradient: 0.01 0.00
210 two electron gradient: 0.04 0.04
211 contribution: 0.01 0.01
212 start thread: 0.01 0.01
213 stop thread: 0.00 0.00
214 setup: 0.03 0.03
215 vector: 0.01 0.02
216 density: 0.00 0.00
217 evals: 0.00 0.00
218 extrap: 0.00 0.00
219 fock: 0.00 0.01
220 accum: 0.00 0.00
221 ao_gmat: 0.00 0.01
222 start thread: 0.00 0.00
223 stop thread: 0.00 0.00
224 init pmax: 0.00 0.00
225 local data: 0.00 0.00
226 setup: 0.00 0.00
227 sum: 0.00 0.00
228 symm: 0.00 0.00
229 input: 0.18 0.18
230 vector: 0.04 0.04
231 density: 0.02 0.00
232 evals: 0.00 0.00
233 extrap: 0.00 0.00
234 fock: 0.02 0.02
235 accum: 0.00 0.00
236 ao_gmat: 0.01 0.01
237 start thread: 0.01 0.01
238 stop thread: 0.00 0.00
239 init pmax: 0.00 0.00
240 local data: 0.00 0.00
241 setup: 0.00 0.01
242 sum: 0.00 0.00
243 symm: 0.01 0.01
244
245 End Time: Sun Apr 7 06:10:23 2002
246
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