source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_c2h4_c2v_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: 8.2 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 06:10:14 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 c2v
15
16 IntCoorGen: generated 19 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 12 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 HSOSSCF::init: total charge = 0
26
27 Starting from core Hamiltonian guess
28
29 Using symmetric orthogonalization.
30 n(SO): 8 0 3 3
31 Maximum orthogonalization residual = 2.2447
32 Minimum orthogonalization residual = 0.200099
33 docc = [ 5 0 1 1 ]
34 socc = [ 0 0 1 1 ]
35
36 HSOSSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 8 0 3 3
40 Maximum orthogonalization residual = 2.2447
41 Minimum orthogonalization residual = 0.200099
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 nuclear repulsion energy = 32.9302384373
47
48 iter 1 energy = -76.6894939611 delta = 4.03273e-01
49 iter 2 energy = -76.9712865439 delta = 8.81243e-02
50 iter 3 energy = -76.9930583232 delta = 2.42564e-02
51 iter 4 energy = -76.9944144735 delta = 8.92864e-03
52 iter 5 energy = -76.9946260897 delta = 1.89712e-03
53 iter 6 energy = -76.9946432871 delta = 7.45705e-04
54 iter 7 energy = -76.9946448473 delta = 1.88910e-04
55 iter 8 energy = -76.9946448699 delta = 4.14946e-05
56 iter 9 energy = -76.9946449244 delta = 9.85636e-06
57 iter 10 energy = -76.9946449246 delta = 2.45233e-06
58
59 HOMO is 2 B2 = -0.006152
60 LUMO is 6 A1 = 0.660146
61
62 total scf energy = -76.9946449246
63
64 docc = [ 5 0 1 1 ]
65 socc = [ 0 0 1 1 ]
66
67 Molecular formula C2H4
68
69 MPQC options:
70 matrixkit = <ReplSCMatrixKit>
71 filename = symm3_c2h4_c2v_scfsto3gauto
72 restart_file = symm3_c2h4_c2v_scfsto3gauto.ckpt
73 restart = no
74 checkpoint = no
75 savestate = no
76 do_energy = yes
77 do_gradient = yes
78 optimize = no
79 write_pdb = no
80 print_mole = yes
81 print_timings = yes
82
83 SCF::compute: energy accuracy = 1.0000000e-08
84
85 nuclear repulsion energy = 32.9302384373
86
87 iter 1 energy = -76.9945673087 delta = 4.03614e-01
88 iter 2 energy = -76.9946449193 delta = 1.58752e-05
89 iter 3 energy = -76.9946449200 delta = 5.13995e-06
90 iter 4 energy = -76.9946449196 delta = 3.16011e-06
91 iter 5 energy = -76.9946449265 delta = 2.35958e-06
92 iter 6 energy = -76.9946449242 delta = 6.95864e-08
93 iter 7 energy = -76.9946449247 delta = 4.59841e-06
94 iter 8 energy = -76.9946449247 delta = 7.33878e-07
95 iter 9 energy = -76.9946449247 delta = 1.16797e-07
96 iter 10 energy = -76.9946449247 delta = 2.00739e-08
97
98 HOMO is 2 B2 = -0.006153
99 LUMO is 6 A1 = 0.660146
100
101 total scf energy = -76.9946449247
102
103 SCF::compute: gradient accuracy = 1.0000000e-06
104
105 Total Gradient:
106 1 C 0.0000000000 0.0000000000 -0.1514783355
107 2 C 0.0000000000 0.0000000000 0.1514783355
108 3 H -0.0000000000 0.0123388987 0.0029520125
109 4 H -0.0000000000 -0.0123388987 0.0029520125
110 5 H 0.0123388987 -0.0000000000 -0.0029520125
111 6 H -0.0123388987 -0.0000000000 -0.0029520125
112
113 Value of the MolecularEnergy: -76.9946449247
114
115
116 Gradient of the MolecularEnergy:
117 1 -0.1031755932
118 2 0.0015204056
119 3 -0.1059010726
120
121 Function Parameters:
122 value_accuracy = 3.257027e-09 (1.000000e-08) (computed)
123 gradient_accuracy = 3.257027e-07 (1.000000e-06) (computed)
124 hessian_accuracy = 0.000000e+00 (1.000000e-04)
125
126 Molecular Coordinates:
127 IntMolecularCoor Parameters:
128 update_bmat = no
129 scale_bonds = 1.0000000000
130 scale_bends = 1.0000000000
131 scale_tors = 1.0000000000
132 scale_outs = 1.0000000000
133 symmetry_tolerance = 1.000000e-05
134 simple_tolerance = 1.000000e-03
135 coordinate_tolerance = 1.000000e-07
136 have_fixed_values = 0
137 max_update_steps = 100
138 max_update_disp = 0.500000
139 have_fixed_values = 0
140
141 Molecular formula: C2H4
142 molecule<Molecule>: (
143 symmetry = c2v
144 unit = "angstrom"
145 { n atoms geometry }={
146 1 C [ 0.0000000000 0.0000000000 0.6754260312]
147 2 C [ 0.0000000000 0.0000000000 -0.6754260312]
148 3 H [ -0.0000000000 0.9349720000 1.2491900312]
149 4 H [ -0.0000000000 -0.9349720000 1.2491900312]
150 5 H [ 0.9349720000 0.0000000000 -1.2491900312]
151 6 H [ -0.9349720000 -0.0000000000 -1.2491900312]
152 }
153 )
154 Atomic Masses:
155 12.00000 12.00000 1.00783 1.00783 1.00783
156 1.00783
157
158 Bonds:
159 STRE s1 1.35085 1 2 C-C
160 STRE s2 1.09699 1 3 C-H
161 STRE s3 1.09699 1 4 C-H
162 STRE s4 1.09699 2 5 C-H
163 STRE s5 1.09699 2 6 C-H
164 Bends:
165 BEND b1 121.53618 2 1 3 C-C-H
166 BEND b2 121.53618 2 1 4 C-C-H
167 BEND b3 116.92764 3 1 4 H-C-H
168 BEND b4 121.53618 1 2 5 C-C-H
169 BEND b5 121.53618 1 2 6 C-C-H
170 BEND b6 116.92764 5 2 6 H-C-H
171 Torsions:
172 TORS t1 90.00000 3 1 2 5 H-C-C-H
173 TORS t2 -90.00000 4 1 2 5 H-C-C-H
174 TORS t3 -90.00000 3 1 2 6 H-C-C-H
175 TORS t4 90.00000 4 1 2 6 H-C-C-H
176 Out of Plane:
177 OUT o1 0.00000 3 1 2 4 H-C-C-H
178 OUT o2 -0.00000 4 1 2 3 H-C-C-H
179 OUT o3 0.00000 5 2 1 6 H-C-C-H
180 OUT o4 -0.00000 6 2 1 5 H-C-C-H
181
182 SymmMolecularCoor Parameters:
183 change_coordinates = no
184 transform_hessian = yes
185 max_kappa2 = 10.000000
186
187 GaussianBasisSet:
188 nbasis = 14
189 nshell = 8
190 nprim = 24
191 name = "STO-3G"
192 Natural Population Analysis:
193 n atom charge ne(S) ne(P)
194 1 C -0.043824 3.100131 2.943693
195 2 C -0.043824 3.100131 2.943693
196 3 H 0.021912 0.978088
197 4 H 0.021912 0.978088
198 5 H 0.021912 0.978088
199 6 H 0.021912 0.978088
200
201 SCF Parameters:
202 maxiter = 100
203 density_reset_frequency = 10
204 level_shift = 0.250000
205
206 HSOSSCF Parameters:
207 charge = 0.0000000000
208 ndocc = 7
209 nsocc = 2
210 docc = [ 5 0 1 1 ]
211 socc = [ 0 0 1 1 ]
212
213 CPU Wall
214mpqc: 0.72 0.75
215 NAO: 0.02 0.01
216 calc: 0.38 0.36
217 compute gradient: 0.19 0.18
218 nuc rep: 0.00 0.00
219 one electron gradient: 0.03 0.03
220 overlap gradient: 0.01 0.01
221 two electron gradient: 0.15 0.14
222 vector: 0.19 0.17
223 density: 0.00 0.01
224 evals: 0.00 0.01
225 extrap: 0.01 0.01
226 fock: 0.15 0.12
227 start thread: 0.05 0.04
228 stop thread: 0.00 0.00
229 input: 0.32 0.37
230 vector: 0.17 0.18
231 density: 0.00 0.01
232 evals: 0.01 0.01
233 extrap: 0.03 0.02
234 fock: 0.10 0.12
235 start thread: 0.03 0.04
236 stop thread: 0.00 0.00
237
238 End Time: Sun Apr 7 06:10:15 2002
239
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