source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_ph3scfpc2augcs.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: 9.1 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@n106
7 Start Time: Sun Jan 9 18:48:27 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/pc-2-aug.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): 72 47
73 Maximum orthogonalization residual = 8.40688
74 Minimum orthogonalization residual = 6.71234e-05
75 The number of electrons in the projected density = 17.9772
76
77 docc = [ 7 2 ]
78 nbasis = 119
79
80 Molecular formula H3P
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_ph3scfpc2augcs
85 restart_file = basis2_ph3scfpc2augcs.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 = 1021546 bytes
100 integral cache = 30864214 bytes
101 nuclear repulsion energy = 18.1371373021
102
103 15214754 integrals
104 iter 1 energy = -342.2287308422 delta = 6.25726e-02
105 15505798 integrals
106 iter 2 energy = -342.4709980861 delta = 1.84183e-02
107 15473635 integrals
108 iter 3 energy = -342.4803108837 delta = 4.27589e-03
109 15526013 integrals
110 iter 4 energy = -342.4813668413 delta = 1.38284e-03
111 15497489 integrals
112 iter 5 energy = -342.4815110499 delta = 6.18152e-04
113 15530007 integrals
114 iter 6 energy = -342.4815165612 delta = 1.09190e-04
115 15441487 integrals
116 iter 7 energy = -342.4815168073 delta = 1.80166e-05
117 15530667 integrals
118 iter 8 energy = -342.4815168353 delta = 7.60307e-06
119 15427577 integrals
120 iter 9 energy = -342.4815168359 delta = 7.86719e-07
121 15530667 integrals
122 iter 10 energy = -342.4815168360 delta = 4.23237e-07
123 15479842 integrals
124 iter 11 energy = -342.4815168360 delta = 6.36863e-08
125 15530667 integrals
126 iter 12 energy = -342.4815168360 delta = 1.10485e-08
127
128 HOMO is 7 A' = -0.366235
129 LUMO is 8 A' = 0.026007
130
131 total scf energy = -342.4815168360
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 P 0.0010271194 -0.0401706068 0.0000000000
137 2 H 0.0050182617 0.0131783006 -0.0089034756
138 3 H 0.0050182617 0.0131783006 0.0089034756
139 4 H -0.0110636428 0.0138140055 -0.0000000000
140Value of the MolecularEnergy: -342.4815168360
141
142
143 Gradient of the MolecularEnergy:
144 1 -0.0235282107
145 2 -0.0008601810
146 3 -0.0178776247
147 4 0.0000238339
148
149 Function Parameters:
150 value_accuracy = 2.975731e-09 (1.000000e-08) (computed)
151 gradient_accuracy = 2.975731e-07 (1.000000e-06) (computed)
152 hessian_accuracy = 0.000000e+00 (1.000000e-04)
153
154 Molecular Coordinates:
155 IntMolecularCoor Parameters:
156 update_bmat = no
157 scale_bonds = 1.0000000000
158 scale_bends = 1.0000000000
159 scale_tors = 1.0000000000
160 scale_outs = 1.0000000000
161 symmetry_tolerance = 1.000000e-05
162 simple_tolerance = 1.000000e-03
163 coordinate_tolerance = 1.000000e-07
164 have_fixed_values = 0
165 max_update_steps = 100
166 max_update_disp = 0.500000
167 have_fixed_values = 0
168
169 Molecular formula: H3P
170 molecule<Molecule>: (
171 symmetry = cs
172 unit = "angstrom"
173 { n atoms geometry }={
174 1 P [ -0.0030062008 0.4698128553 0.0000000000]
175 2 H [ -0.6149106543 -0.1558454669 1.0546274364]
176 3 H [ -0.6149106543 -0.1558454669 -1.0546274364]
177 4 H [ 1.2128275196 -0.1581219416 0.0000000000]
178 }
179 )
180 Atomic Masses:
181 30.97376 1.00783 1.00783 1.00783
182
183 Bonds:
184 STRE s1 1.37044 1 2 P-H
185 STRE s2 1.37044 1 3 P-H
186 STRE s3 1.36841 1 4 P-H
187 Bends:
188 BEND b1 100.62737 2 1 3 H-P-H
189 BEND b2 100.79065 2 1 4 H-P-H
190 BEND b3 100.79065 3 1 4 H-P-H
191 Out of Plane:
192 OUT o1 73.05249 2 1 3 4 H-P-H-H
193 OUT o2 -73.05249 3 1 2 4 H-P-H-H
194 OUT o3 72.95148 4 1 2 3 H-P-H-H
195
196 SymmMolecularCoor Parameters:
197 change_coordinates = no
198 transform_hessian = yes
199 max_kappa2 = 10.000000
200
201 GaussianBasisSet:
202 nbasis = 119
203 nshell = 43
204 nprim = 85
205 name = "pc-2-aug"
206 Natural Population Analysis:
207 n atom charge ne(S) ne(P) ne(D) ne(F)
208 1 P 0.189948 5.486892 9.286235 0.035076 0.001848
209 2 H -0.063197 1.054239 0.008145 0.000812
210 3 H -0.063197 1.054239 0.008145 0.000812
211 4 H -0.063555 1.054539 0.008198 0.000818
212
213 SCF Parameters:
214 maxiter = 40
215 density_reset_frequency = 10
216 level_shift = 0.000000
217
218 CLSCF Parameters:
219 charge = 0.0000000000
220 ndocc = 9
221 docc = [ 7 2 ]
222
223 The following keywords in "basis2_ph3scfpc2augcs.in" were ignored:
224 mpqc:mole:guess_wavefunction:multiplicity
225 mpqc:mole:multiplicity
226
227 CPU Wall
228mpqc: 69.81 69.81
229 NAO: 0.22 0.22
230 calc: 69.41 69.41
231 compute gradient: 19.31 19.32
232 nuc rep: 0.00 0.00
233 one electron gradient: 0.23 0.23
234 overlap gradient: 0.08 0.08
235 two electron gradient: 19.00 19.00
236 contribution: 18.39 18.39
237 start thread: 18.39 18.38
238 stop thread: 0.00 0.00
239 setup: 0.61 0.61
240 vector: 50.10 50.09
241 density: 0.00 0.02
242 evals: 0.12 0.10
243 extrap: 0.05 0.07
244 fock: 49.77 49.77
245 accum: 0.00 0.00
246 ao_gmat: 49.41 49.41
247 start thread: 49.41 49.41
248 stop thread: 0.00 0.00
249 init pmax: 0.01 0.00
250 local data: 0.04 0.05
251 setup: 0.12 0.10
252 sum: 0.00 0.00
253 symm: 0.16 0.17
254 input: 0.18 0.18
255 vector: 0.03 0.03
256 density: 0.00 0.00
257 evals: 0.00 0.00
258 extrap: 0.00 0.00
259 fock: 0.03 0.02
260 accum: 0.00 0.00
261 ao_gmat: 0.01 0.01
262 start thread: 0.01 0.01
263 stop thread: 0.00 0.00
264 init pmax: 0.00 0.00
265 local data: 0.01 0.00
266 setup: 0.00 0.00
267 sum: 0.00 0.00
268 symm: 0.01 0.00
269
270 End Time: Sun Jan 9 18:49:36 2005
271
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