source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_ph3scfaugccpvqzcs.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: 9.2 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: cljanss@n88
7 Start Time: Sun Jan 9 18:47:49 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/aug-cc-pvqz.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): 9 3
33 Maximum orthogonalization residual = 1.97637
34 Minimum orthogonalization residual = 0.273929
35 docc = [ 7 2 ]
36 nbasis = 12
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 = 26045 bytes
45 integral cache = 31972707 bytes
46 nuclear repulsion energy = 18.1371373021
47
48 3634 integrals
49 iter 1 energy = -338.3388187808 delta = 6.57476e-01
50 3622 integrals
51 iter 2 energy = -338.6241201908 delta = 1.66433e-01
52 3634 integrals
53 iter 3 energy = -338.6296004108 delta = 2.56912e-02
54 3634 integrals
55 iter 4 energy = -338.6301007379 delta = 1.05465e-02
56 3634 integrals
57 iter 5 energy = -338.6301095294 delta = 1.34679e-03
58 3632 integrals
59 iter 6 energy = -338.6301096873 delta = 1.87478e-04
60 3634 integrals
61 iter 7 energy = -338.6301097181 delta = 3.97256e-06
62
63 HOMO is 7 A' = -0.273200
64 LUMO is 3 A" = 0.524454
65
66 total scf energy = -338.6301097181
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 18
71 Using symmetric orthogonalization.
72 n(basis): 129 93
73 Maximum orthogonalization residual = 9.38235
74 Minimum orthogonalization residual = 3.24343e-05
75 The number of electrons in the projected density = 17.9827
76
77 docc = [ 7 2 ]
78 nbasis = 222
79
80 Molecular formula H3P
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_ph3scfaugccpvqzcs
85 restart_file = basis2_ph3scfaugccpvqzcs.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 = 4444475 bytes
100 integral cache = 27159477 bytes
101 nuclear repulsion energy = 18.1371373021
102
103 176087542 integrals
104 iter 1 energy = -342.2232483332 delta = 3.64481e-02
105 176401531 integrals
106 iter 2 energy = -342.4789429836 delta = 2.91682e-02
107 178001477 integrals
108 iter 3 energy = -342.4884350472 delta = 2.34625e-03
109 176320066 integrals
110 iter 4 energy = -342.4892948841 delta = 4.90549e-04
111 179075653 integrals
112 iter 5 energy = -342.4894219960 delta = 2.17047e-04
113 177224049 integrals
114 iter 6 energy = -342.4894429451 delta = 1.28444e-04
115 179427962 integrals
116 iter 7 energy = -342.4894431714 delta = 1.08198e-05
117 176564830 integrals
118 iter 8 energy = -342.4894431979 delta = 3.73917e-06
119 179514707 integrals
120 iter 9 energy = -342.4894431993 delta = 5.59062e-07
121 176434828 integrals
122 iter 10 energy = -342.4894431993 delta = 1.67838e-07
123 179537152 integrals
124 iter 11 energy = -342.4894431993 delta = 3.63722e-08
125
126 HOMO is 7 A' = -0.366385
127 LUMO is 8 A' = 0.025663
128
129 total scf energy = -342.4894431993
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 P 0.0010301457 -0.0399862153 -0.0000000000
135 2 H 0.0050541551 0.0131164063 -0.0089658028
136 3 H 0.0050541551 0.0131164063 0.0089658028
137 4 H -0.0111384558 0.0137534028 -0.0000000000
138Value of the MolecularEnergy: -342.4894431993
139
140
141 Gradient of the MolecularEnergy:
142 1 -0.0234210474
143 2 -0.0008625185
144 3 -0.0180059467
145 4 0.0000237893
146
147 Function Parameters:
148 value_accuracy = 4.222674e-09 (1.000000e-08) (computed)
149 gradient_accuracy = 4.222674e-07 (1.000000e-06) (computed)
150 hessian_accuracy = 0.000000e+00 (1.000000e-04)
151
152 Molecular Coordinates:
153 IntMolecularCoor Parameters:
154 update_bmat = no
155 scale_bonds = 1.0000000000
156 scale_bends = 1.0000000000
157 scale_tors = 1.0000000000
158 scale_outs = 1.0000000000
159 symmetry_tolerance = 1.000000e-05
160 simple_tolerance = 1.000000e-03
161 coordinate_tolerance = 1.000000e-07
162 have_fixed_values = 0
163 max_update_steps = 100
164 max_update_disp = 0.500000
165 have_fixed_values = 0
166
167 Molecular formula: H3P
168 molecule<Molecule>: (
169 symmetry = cs
170 unit = "angstrom"
171 { n atoms geometry }={
172 1 P [ -0.0030062008 0.4698128553 0.0000000000]
173 2 H [ -0.6149106543 -0.1558454669 1.0546274364]
174 3 H [ -0.6149106543 -0.1558454669 -1.0546274364]
175 4 H [ 1.2128275196 -0.1581219416 0.0000000000]
176 }
177 )
178 Atomic Masses:
179 30.97376 1.00783 1.00783 1.00783
180
181 Bonds:
182 STRE s1 1.37044 1 2 P-H
183 STRE s2 1.37044 1 3 P-H
184 STRE s3 1.36841 1 4 P-H
185 Bends:
186 BEND b1 100.62737 2 1 3 H-P-H
187 BEND b2 100.79065 2 1 4 H-P-H
188 BEND b3 100.79065 3 1 4 H-P-H
189 Out of Plane:
190 OUT o1 73.05249 2 1 3 4 H-P-H-H
191 OUT o2 -73.05249 3 1 2 4 H-P-H-H
192 OUT o3 72.95148 4 1 2 3 H-P-H-H
193
194 SymmMolecularCoor Parameters:
195 change_coordinates = no
196 transform_hessian = yes
197 max_kappa2 = 10.000000
198
199 GaussianBasisSet:
200 nbasis = 222
201 nshell = 61
202 nprim = 86
203 name = "aug-cc-pVQZ"
204 Natural Population Analysis:
205 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
206 1 P 0.181034 5.488825 9.294446 0.033522 0.001886 0.000287
207 2 H -0.060228 1.051246 0.007583 0.001072 0.000327
208 3 H -0.060228 1.051246 0.007583 0.001072 0.000327
209 4 H -0.060579 1.051524 0.007641 0.001084 0.000330
210
211 SCF Parameters:
212 maxiter = 40
213 density_reset_frequency = 10
214 level_shift = 0.000000
215
216 CLSCF Parameters:
217 charge = 0.0000000000
218 ndocc = 9
219 docc = [ 7 2 ]
220
221 The following keywords in "basis2_ph3scfaugccpvqzcs.in" were ignored:
222 mpqc:mole:guess_wavefunction:multiplicity
223 mpqc:mole:multiplicity
224
225 CPU Wall
226mpqc: 726.09 726.08
227 NAO: 0.79 0.79
228 calc: 724.82 724.79
229 compute gradient: 199.60 199.60
230 nuc rep: 0.00 0.00
231 one electron gradient: 1.25 1.24
232 overlap gradient: 0.38 0.38
233 two electron gradient: 197.97 197.97
234 contribution: 194.22 194.22
235 start thread: 194.20 194.20
236 stop thread: 0.00 0.00
237 setup: 3.75 3.76
238 vector: 525.21 525.20
239 density: 0.08 0.08
240 evals: 0.48 0.49
241 extrap: 0.33 0.32
242 fock: 523.88 523.86
243 accum: 0.00 0.00
244 ao_gmat: 522.77 522.75
245 start thread: 522.77 522.75
246 stop thread: 0.00 0.00
247 init pmax: 0.00 0.01
248 local data: 0.16 0.16
249 setup: 0.34 0.35
250 sum: 0.00 0.00
251 symm: 0.53 0.53
252 input: 0.48 0.49
253 vector: 0.03 0.03
254 density: 0.00 0.00
255 evals: 0.00 0.00
256 extrap: 0.01 0.00
257 fock: 0.01 0.02
258 accum: 0.00 0.00
259 ao_gmat: 0.01 0.01
260 start thread: 0.01 0.01
261 stop thread: 0.00 0.00
262 init pmax: 0.00 0.00
263 local data: 0.00 0.00
264 setup: 0.00 0.00
265 sum: 0.00 0.00
266 symm: 0.00 0.00
267
268 End Time: Sun Jan 9 18:59:55 2005
269
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