source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nh3scfsto6gcs.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: 8.5 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@n95
7 Start Time: Sun Jan 9 18:47:03 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
18 IntCoorGen: generated 9 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 6 coordinates
22 found 4 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/sto-6g.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 6 2
33 Maximum orthogonalization residual = 2.16204
34 Minimum orthogonalization residual = 0.270539
35 docc = [ 4 1 ]
36 nbasis = 8
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 20487 bytes
45 integral cache = 31978937 bytes
46 nuclear repulsion energy = 11.9274502439
47
48 802 integrals
49 iter 1 energy = -55.2019607415 delta = 5.97534e-01
50 802 integrals
51 iter 2 energy = -55.4392428450 delta = 1.84249e-01
52 802 integrals
53 iter 3 energy = -55.4516791940 delta = 4.62186e-02
54 802 integrals
55 iter 4 energy = -55.4526444791 delta = 1.64315e-02
56 802 integrals
57 iter 5 energy = -55.4526850309 delta = 3.57988e-03
58 802 integrals
59 iter 6 energy = -55.4526875619 delta = 9.97984e-04
60 802 integrals
61 iter 7 energy = -55.4526875628 delta = 1.81651e-05
62
63 HOMO is 4 A' = -0.343041
64 LUMO is 5 A' = 0.628812
65
66 total scf energy = -55.4526875628
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 10
71 Using symmetric orthogonalization.
72 n(basis): 6 2
73 Maximum orthogonalization residual = 2.16341
74 Minimum orthogonalization residual = 0.270693
75 The number of electrons in the projected density = 9.99688
76
77 docc = [ 4 1 ]
78 nbasis = 8
79
80 Molecular formula H3N
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_nh3scfsto6gcs
85 restart_file = basis1_nh3scfsto6gcs.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 58287 bytes
100 integral cache = 31941137 bytes
101 nuclear repulsion energy = 11.9274502439
102
103 802 integrals
104 iter 1 energy = -55.9868420179 delta = 5.99775e-01
105 802 integrals
106 iter 2 energy = -55.9870505473 delta = 3.07961e-03
107 802 integrals
108 iter 3 energy = -55.9870517752 delta = 4.36448e-04
109 802 integrals
110 iter 4 energy = -55.9870518054 delta = 6.45791e-05
111 802 integrals
112 iter 5 energy = -55.9870518062 delta = 1.80072e-05
113 802 integrals
114 iter 6 energy = -55.9870518062 delta = 1.40608e-06
115 802 integrals
116 iter 7 energy = -55.9870518062 delta = 5.61112e-07
117
118 HOMO is 4 A' = -0.347831
119 LUMO is 5 A' = 0.621091
120
121 total scf energy = -55.9870518062
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 N 0.0079453234 -0.0275399256 -0.0000000000
127 2 H 0.0001647664 0.0081868574 -0.0041571753
128 3 H 0.0001647664 0.0081868574 0.0041571753
129 4 H -0.0082748563 0.0111662107 -0.0000000000
130Value of the MolecularEnergy: -55.9870518062
131
132
133 Gradient of the MolecularEnergy:
134 1 -0.0112150618
135 2 -0.0053124225
136 3 -0.0117373880
137 4 -0.0000024420
138
139 Function Parameters:
140 value_accuracy = 1.717609e-09 (1.000000e-08) (computed)
141 gradient_accuracy = 1.717609e-07 (1.000000e-06) (computed)
142 hessian_accuracy = 0.000000e+00 (1.000000e-04)
143
144 Molecular Coordinates:
145 IntMolecularCoor Parameters:
146 update_bmat = no
147 scale_bonds = 1.0000000000
148 scale_bends = 1.0000000000
149 scale_tors = 1.0000000000
150 scale_outs = 1.0000000000
151 symmetry_tolerance = 1.000000e-05
152 simple_tolerance = 1.000000e-03
153 coordinate_tolerance = 1.000000e-07
154 have_fixed_values = 0
155 max_update_steps = 100
156 max_update_disp = 0.500000
157 have_fixed_values = 0
158
159 Molecular formula: H3N
160 molecule<Molecule>: (
161 symmetry = cs
162 unit = "angstrom"
163 { n atoms geometry }={
164 1 N [ 0.0000000000 0.2523658570 0.0000000000]
165 2 H [ -0.4861505130 -0.0841219570 0.8247168660]
166 3 H [ -0.4861505130 -0.0841219570 -0.8247168660]
167 4 H [ 0.9523010250 -0.0841219570 0.0000000000]
168 }
169 )
170 Atomic Masses:
171 14.00307 1.00783 1.00783 1.00783
172
173 Bonds:
174 STRE s1 1.01475 1 2 N-H
175 STRE s2 1.01475 1 3 N-H
176 STRE s3 1.01000 1 4 N-H
177 Bends:
178 BEND b1 108.72635 2 1 3 H-N-H
179 BEND b2 109.95245 2 1 4 H-N-H
180 BEND b3 109.95245 3 1 4 H-N-H
181 Out of Plane:
182 OUT o1 54.75160 2 1 3 4 H-N-H-H
183 OUT o2 -54.75160 3 1 2 4 H-N-H-H
184 OUT o3 54.14939 4 1 2 3 H-N-H-H
185
186 SymmMolecularCoor Parameters:
187 change_coordinates = no
188 transform_hessian = yes
189 max_kappa2 = 10.000000
190
191 GaussianBasisSet:
192 nbasis = 8
193 nshell = 5
194 nprim = 30
195 name = "STO-6G"
196 Natural Population Analysis:
197 n atom charge ne(S) ne(P)
198 1 N -0.489471 3.431507 4.057963
199 2 H 0.162679 0.837321
200 3 H 0.162679 0.837321
201 4 H 0.164112 0.835888
202
203 SCF Parameters:
204 maxiter = 40
205 density_reset_frequency = 10
206 level_shift = 0.000000
207
208 CLSCF Parameters:
209 charge = 0.0000000000
210 ndocc = 5
211 docc = [ 4 1 ]
212
213 The following keywords in "basis1_nh3scfsto6gcs.in" were ignored:
214 mpqc:mole:guess_wavefunction:multiplicity
215 mpqc:mole:multiplicity
216
217 CPU Wall
218mpqc: 0.34 0.34
219 NAO: 0.00 0.00
220 calc: 0.24 0.24
221 compute gradient: 0.15 0.15
222 nuc rep: 0.00 0.00
223 one electron gradient: 0.00 0.01
224 overlap gradient: 0.01 0.00
225 two electron gradient: 0.14 0.14
226 contribution: 0.07 0.08
227 start thread: 0.07 0.08
228 stop thread: 0.00 0.00
229 setup: 0.07 0.06
230 vector: 0.09 0.09
231 density: 0.00 0.00
232 evals: 0.00 0.00
233 extrap: 0.00 0.00
234 fock: 0.07 0.07
235 accum: 0.00 0.00
236 ao_gmat: 0.07 0.07
237 start thread: 0.07 0.07
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 0.00
242 sum: 0.00 0.00
243 symm: 0.00 0.00
244 input: 0.09 0.09
245 vector: 0.02 0.02
246 density: 0.00 0.00
247 evals: 0.00 0.00
248 extrap: 0.00 0.00
249 fock: 0.01 0.01
250 accum: 0.00 0.00
251 ao_gmat: 0.00 0.00
252 start thread: 0.00 0.00
253 stop thread: 0.00 0.00
254 init pmax: 0.00 0.00
255 local data: 0.00 0.00
256 setup: 0.00 0.00
257 sum: 0.00 0.00
258 symm: 0.01 0.00
259
260 End Time: Sun Jan 9 18:47:03 2005
261
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