source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfsto3gc2v.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: 6.1 KB
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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: Sat Apr 6 13:44:05 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
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 HSOSSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 1 2
30 Maximum orthogonalization residual = 1.94235
31 Minimum orthogonalization residual = 0.275215
32 docc = [ 2 0 0 1 ]
33 socc = [ 1 0 1 0 ]
34
35 HSOSSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 4 0 1 2
39 Maximum orthogonalization residual = 1.94235
40 Minimum orthogonalization residual = 0.275215
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 nuclear repulsion energy = 6.0605491858
46
47 iter 1 energy = -38.1820699187 delta = 5.64824e-01
48 iter 2 energy = -38.4083575544 delta = 1.45984e-01
49 iter 3 energy = -38.4168336215 delta = 3.56591e-02
50 iter 4 energy = -38.4175716540 delta = 1.01929e-02
51 iter 5 energy = -38.4176486511 delta = 4.37691e-03
52 iter 6 energy = -38.4176552372 delta = 6.66000e-04
53 iter 7 energy = -38.4176560606 delta = 2.30956e-04
54 iter 8 energy = -38.4176560751 delta = 4.38489e-05
55 iter 9 energy = -38.4176560764 delta = 1.13693e-05
56 iter 10 energy = -38.4176560765 delta = 3.21030e-06
57
58 HOMO is 1 B1 = 0.003112
59 LUMO is 2 B2 = 0.704260
60
61 total scf energy = -38.4176560765
62
63 docc = [ 2 0 0 1 ]
64 socc = [ 1 0 1 0 ]
65
66 Molecular formula CH2
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = hsosscf_ch2hsoshfsto3gc2v
71 restart_file = hsosscf_ch2hsoshfsto3gc2v.ckpt
72 restart = no
73 checkpoint = no
74 savestate = no
75 do_energy = yes
76 do_gradient = yes
77 optimize = no
78 write_pdb = no
79 print_mole = yes
80 print_timings = yes
81
82 SCF::compute: energy accuracy = 1.0000000e-08
83
84 nuclear repulsion energy = 6.0605491858
85
86 iter 1 energy = -38.4176560765 delta = 5.75406e-01
87 iter 2 energy = -38.4176560765 delta = 1.28569e-07
88 iter 3 energy = -38.4176560765 delta = 5.51278e-08
89 iter 4 energy = -38.4176560765 delta = 1.10047e-08
90
91 HOMO is 1 B1 = 0.003112
92 LUMO is 2 B2 = 0.704260
93
94 total scf energy = -38.4176560765
95
96 SCF::compute: gradient accuracy = 1.0000000e-06
97
98 Total Gradient:
99 1 C 0.0000000000 0.0000000000 -0.0721878861
100 2 H -0.0000000000 -0.0137045994 0.0360939431
101 3 H -0.0000000000 0.0137045994 0.0360939431
102
103 Value of the MolecularEnergy: -38.4176560765
104
105
106 Gradient of the MolecularEnergy:
107 1 0.0528260964
108 2 -0.0578967578
109
110 Function Parameters:
111 value_accuracy = 3.087213e-09 (1.000000e-08) (computed)
112 gradient_accuracy = 3.087213e-07 (1.000000e-06) (computed)
113 hessian_accuracy = 0.000000e+00 (1.000000e-04)
114
115 Molecular Coordinates:
116 IntMolecularCoor Parameters:
117 update_bmat = no
118 scale_bonds = 1.0000000000
119 scale_bends = 1.0000000000
120 scale_tors = 1.0000000000
121 scale_outs = 1.0000000000
122 symmetry_tolerance = 1.000000e-05
123 simple_tolerance = 1.000000e-03
124 coordinate_tolerance = 1.000000e-07
125 have_fixed_values = 0
126 max_update_steps = 100
127 max_update_disp = 0.500000
128 have_fixed_values = 0
129
130 Molecular formula: CH2
131 molecule<Molecule>: (
132 symmetry = c2v
133 unit = "angstrom"
134 { n atoms geometry }={
135 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
136 2 H [ -0.0000000000 0.8570000000 0.5960000000]
137 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
138 }
139 )
140 Atomic Masses:
141 12.00000 1.00783 1.00783
142
143 Bonds:
144 STRE s1 1.10402 1 2 C-H
145 STRE s2 1.10402 1 3 C-H
146 Bends:
147 BEND b1 101.83746 2 1 3 H-C-H
148
149 SymmMolecularCoor Parameters:
150 change_coordinates = no
151 transform_hessian = yes
152 max_kappa2 = 10.000000
153
154 GaussianBasisSet:
155 nbasis = 7
156 nshell = 4
157 nprim = 12
158 name = "STO-3G"
159 SCF Parameters:
160 maxiter = 100
161 density_reset_frequency = 10
162 level_shift = 0.250000
163
164 HSOSSCF Parameters:
165 charge = 0.0000000000
166 ndocc = 3
167 nsocc = 2
168 docc = [ 2 0 0 1 ]
169 socc = [ 1 0 1 0 ]
170
171 CPU Wall
172mpqc: 0.30 0.31
173 calc: 0.07 0.08
174 compute gradient: 0.03 0.04
175 nuc rep: 0.00 0.00
176 one electron gradient: 0.01 0.01
177 overlap gradient: 0.00 0.00
178 two electron gradient: 0.02 0.03
179 vector: 0.04 0.04
180 density: 0.00 0.00
181 evals: 0.01 0.00
182 extrap: 0.00 0.00
183 fock: 0.03 0.02
184 start thread: 0.00 0.00
185 stop thread: 0.00 0.00
186 input: 0.23 0.23
187 vector: 0.08 0.09
188 density: 0.01 0.00
189 evals: 0.01 0.01
190 extrap: 0.01 0.01
191 fock: 0.04 0.05
192 start thread: 0.00 0.00
193 stop thread: 0.00 0.00
194
195 End Time: Sat Apr 6 13:44:05 2002
196
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