source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_c2h2_c2h_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: 8.5 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 06:10:08 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 c2h
15
16 IntCoorGen: generated 6 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 6 coordinates
20 found 3 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): 5 1 1 5
31 Maximum orthogonalization residual = 2.06091
32 Minimum orthogonalization residual = 0.12943
33 docc = [ 3 0 1 3 ]
34 nbasis = 12
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 5 1 1 5
40 Maximum orthogonalization residual = 2.06091
41 Minimum orthogonalization residual = 0.12943
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 52090 bytes
47 integral cache = 31946662 bytes
48 nuclear repulsion energy = 24.9492901736
49
50 2502 integrals
51 iter 1 energy = -75.7633251213 delta = 4.59944e-01
52 2552 integrals
53 iter 2 energy = -75.8420202616 delta = 5.71149e-02
54 2501 integrals
55 iter 3 energy = -75.8450609018 delta = 1.45848e-02
56 2557 integrals
57 iter 4 energy = -75.8452365004 delta = 3.98460e-03
58 2499 integrals
59 iter 5 energy = -75.8452462372 delta = 8.44977e-04
60 2558 integrals
61 iter 6 energy = -75.8452468871 delta = 1.81492e-04
62 2559 integrals
63 iter 7 energy = -75.8452468911 delta = 4.55870e-06
64 2501 integrals
65 iter 8 energy = -75.8452468911 delta = 1.01009e-06
66
67 HOMO is 3 Bu = -0.355807
68 LUMO is 4 Ag = 0.359335
69
70 total scf energy = -75.8452468911
71
72 docc = [ 3 0 1 3 ]
73 nbasis = 12
74
75 Molecular formula C2H2
76
77 MPQC options:
78 matrixkit = <ReplSCMatrixKit>
79 filename = symm3_c2h2_c2h_scfsto3gauto
80 restart_file = symm3_c2h2_c2h_scfsto3gauto.ckpt
81 restart = no
82 checkpoint = no
83 savestate = no
84 do_energy = yes
85 do_gradient = yes
86 optimize = no
87 write_pdb = no
88 print_mole = yes
89 print_timings = yes
90
91 SCF::compute: energy accuracy = 1.0000000e-08
92
93 integral intermediate storage = 52090 bytes
94 integral cache = 31946662 bytes
95 nuclear repulsion energy = 24.9492901736
96
97 2502 integrals
98 iter 1 energy = -75.8452241781 delta = 4.60460e-01
99 2559 integrals
100 iter 2 energy = -75.8452468884 delta = 1.18092e-05
101 2518 integrals
102 iter 3 energy = -75.8452468891 delta = 5.49954e-06
103 2501 integrals
104 iter 4 energy = -75.8452468889 delta = 2.30149e-06
105 2559 integrals
106 iter 5 energy = -75.8452468909 delta = 1.15822e-06
107 2518 integrals
108 iter 6 energy = -75.8452468909 delta = 6.04875e-07
109 2543 integrals
110 iter 7 energy = -75.8452468910 delta = 2.28400e-06
111
112 HOMO is 3 Bu = -0.355807
113 LUMO is 4 Ag = 0.359335
114
115 total scf energy = -75.8452468910
116
117 SCF::compute: gradient accuracy = 1.0000000e-06
118
119 Total Gradient:
120 1 C 0.0444009636 0.0000000000 0.0081087149
121 2 C -0.0444009636 0.0000000000 -0.0081087149
122 3 H -0.0159066360 0.0000000000 0.0110445084
123 4 H 0.0159066360 0.0000000000 -0.0110445084
124
125 Value of the MolecularEnergy: -75.8452468910
126
127
128 Gradient of the MolecularEnergy:
129 1 0.0011041055
130 2 -0.0457414733
131 3 0.0198036366
132
133 Function Parameters:
134 value_accuracy = 1.359541e-09 (1.000000e-08) (computed)
135 gradient_accuracy = 1.359541e-07 (1.000000e-06) (computed)
136 hessian_accuracy = 0.000000e+00 (1.000000e-04)
137
138 Molecular Coordinates:
139 IntMolecularCoor Parameters:
140 update_bmat = no
141 scale_bonds = 1.0000000000
142 scale_bends = 1.0000000000
143 scale_tors = 1.0000000000
144 scale_outs = 1.0000000000
145 symmetry_tolerance = 1.000000e-05
146 simple_tolerance = 1.000000e-03
147 coordinate_tolerance = 1.000000e-07
148 have_fixed_values = 0
149 max_update_steps = 100
150 max_update_disp = 0.500000
151 have_fixed_values = 0
152
153 Molecular formula: C2H2
154 molecule<Molecule>: (
155 symmetry = c2h
156 symmetry_frame = [
157 [ -1.0000000000000000 -0.0000000000000000 0.0000000000000000]
158 [ 0.0000000000000000 -0.0000000000000000 1.0000000000000000]
159 [ 0.0000000000000000 1.0000000000000000 0.0000000000000000]]
160 unit = "angstrom"
161 { n atoms geometry }={
162 1 C [ 0.1000000000 0.0000000000 0.5838473500]
163 2 C [ -0.1000000000 0.0000000000 -0.5838473500]
164 3 H [ -0.1000000000 0.0000000000 1.6481778250]
165 4 H [ 0.1000000000 0.0000000000 -1.6481778250]
166 }
167 )
168 Atomic Masses:
169 12.00000 12.00000 1.00783 1.00783
170
171 Bonds:
172 STRE s1 1.18470 1 2 C-C
173 STRE s2 1.08296 1 3 C-H
174 STRE s3 1.08296 2 4 C-H
175 Bends:
176 BEND b1 159.63839 2 1 3 C-C-H
177 BEND b2 159.63839 1 2 4 C-C-H
178 Torsions:
179 TORS t1 180.00000 3 1 2 4 H-C-C-H
180
181 SymmMolecularCoor Parameters:
182 change_coordinates = no
183 transform_hessian = yes
184 max_kappa2 = 10.000000
185
186 GaussianBasisSet:
187 nbasis = 12
188 nshell = 6
189 nprim = 18
190 name = "STO-3G"
191 Natural Population Analysis:
192 n atom charge ne(S) ne(P)
193 1 C -0.078423 3.108370 2.970053
194 2 C -0.078423 3.108370 2.970053
195 3 H 0.078423 0.921577
196 4 H 0.078423 0.921577
197
198 SCF Parameters:
199 maxiter = 40
200 density_reset_frequency = 10
201 level_shift = 0.000000
202
203 CLSCF Parameters:
204 charge = 0.0000000000
205 ndocc = 7
206 docc = [ 3 0 1 3 ]
207
208 The following keywords in "symm3_c2h2_c2h_scfsto3gauto.in" were ignored:
209 mpqc:mole:guess_wavefunction:multiplicity
210 mpqc:mole:multiplicity
211
212 CPU Wall
213mpqc: 0.43 0.43
214 NAO: 0.01 0.01
215 calc: 0.19 0.19
216 compute gradient: 0.11 0.11
217 nuc rep: 0.00 0.00
218 one electron gradient: 0.02 0.02
219 overlap gradient: 0.00 0.01
220 two electron gradient: 0.09 0.09
221 contribution: 0.02 0.03
222 start thread: 0.02 0.03
223 stop thread: 0.00 0.00
224 setup: 0.07 0.06
225 vector: 0.07 0.07
226 density: 0.00 0.00
227 evals: 0.00 0.00
228 extrap: 0.01 0.01
229 fock: 0.03 0.04
230 accum: 0.00 0.00
231 ao_gmat: 0.00 0.02
232 start thread: 0.00 0.02
233 stop thread: 0.00 0.00
234 init pmax: 0.00 0.00
235 local data: 0.00 0.00
236 setup: 0.02 0.01
237 sum: 0.00 0.00
238 symm: 0.01 0.01
239 input: 0.22 0.22
240 vector: 0.07 0.07
241 density: 0.03 0.00
242 evals: 0.02 0.01
243 extrap: 0.00 0.01
244 fock: 0.01 0.04
245 accum: 0.00 0.00
246 ao_gmat: 0.01 0.02
247 start thread: 0.01 0.02
248 stop thread: 0.00 0.00
249 init pmax: 0.00 0.00
250 local data: 0.00 0.00
251 setup: 0.00 0.01
252 sum: 0.00 0.00
253 symm: 0.00 0.01
254
255 End Time: Sun Apr 7 06:10:09 2002
256
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