source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2scf6311ppgssc2vt1sym.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: 7.1 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 14:13:25 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/6-311PPgSS.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 = 1.93747
31 Minimum orthogonalization residual = 0.278081
32 docc = [ 2 0 0 1 ]
33 socc = [ 1 0 1 0 ]
34
35 HSOSSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 6.0343091106
42
43 iter 1 energy = -38.1792911553 delta = 5.65162e-01
44 iter 2 energy = -38.4078199022 delta = 1.46736e-01
45 iter 3 energy = -38.4163894310 delta = 3.57511e-02
46 iter 4 energy = -38.4171436680 delta = 1.02895e-02
47 iter 5 energy = -38.4172227781 delta = 4.43592e-03
48 iter 6 energy = -38.4172297331 delta = 6.77638e-04
49 iter 7 energy = -38.4172305911 delta = 2.36563e-04
50 iter 8 energy = -38.4172306068 delta = 4.55043e-05
51 iter 9 energy = -38.4172306082 delta = 1.17598e-05
52 iter 10 energy = -38.4172306083 delta = 3.31045e-06
53
54 HOMO is 1 B1 = 0.003456
55 LUMO is 2 B2 = 0.699599
56
57 total scf energy = -38.4172306083
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 8
62 WARNING: 12 basis functions ignored in symmetric orthogonalization.
63 Using symmetric orthogonalization.
64 n(SO): 17 2 6 11
65 Maximum orthogonalization residual = 6.22505
66 Minimum orthogonalization residual = 0.324953
67 The number of electrons in the projected density = 7.96957
68
69 docc = [ 2 0 0 1 ]
70 socc = [ 1 0 1 0 ]
71
72 Molecular formula CH2
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = orthog_ch2scf6311ppgssc2vt1sym
77 restart_file = orthog_ch2scf6311ppgssc2vt1sym.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = yes
83 optimize = no
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87
88 SCF::compute: energy accuracy = 1.0000000e-08
89
90 nuclear repulsion energy = 6.0343091106
91
92 iter 1 energy = -38.7409371870 delta = 5.40488e-02
93 iter 2 energy = -38.7909104393 delta = 7.62952e-03
94 iter 3 energy = -38.7950663074 delta = 1.66284e-03
95 iter 4 energy = -38.7954882302 delta = 5.98436e-04
96 iter 5 energy = -38.7955261087 delta = 2.13149e-04
97 iter 6 energy = -38.7955273445 delta = 3.66655e-05
98 iter 7 energy = -38.7955274642 delta = 1.03546e-05
99 iter 8 energy = -38.7955274740 delta = 2.69715e-06
100 iter 9 energy = -38.7955274753 delta = 9.54387e-07
101 iter 10 energy = -38.7955274753 delta = 2.48648e-07
102 iter 11 energy = -38.7955274753 delta = 8.91209e-08
103 iter 12 energy = -38.7955274753 delta = 4.58670e-08
104 iter 13 energy = -38.7955274753 delta = 1.70783e-08
105
106 HOMO is 1 B1 = -0.121904
107 LUMO is 2 B1 = -0.000000
108
109 total scf energy = -38.7955274753
110
111 SCF::compute: gradient accuracy = 1.0000000e-06
112
113 Total Gradient:
114 1 C 0.0000000000 -0.0000000000 -0.1191240710
115 2 H -0.0000000000 0.0187802097 0.0595620355
116 3 H -0.0000000000 -0.0187802097 0.0595620355
117
118 Value of the MolecularEnergy: -38.7955274753
119
120
121 Gradient of the MolecularEnergy:
122 1 0.0996449473
123 2 -0.0262841352
124
125 Function Parameters:
126 value_accuracy = 2.811814e-09 (1.000000e-08) (computed)
127 gradient_accuracy = 2.811814e-07 (1.000000e-06) (computed)
128 hessian_accuracy = 0.000000e+00 (1.000000e-04)
129
130 Molecular Coordinates:
131 IntMolecularCoor Parameters:
132 update_bmat = no
133 scale_bonds = 1.0000000000
134 scale_bends = 1.0000000000
135 scale_tors = 1.0000000000
136 scale_outs = 1.0000000000
137 symmetry_tolerance = 1.000000e-05
138 simple_tolerance = 1.000000e-03
139 coordinate_tolerance = 1.000000e-07
140 have_fixed_values = 0
141 max_update_steps = 100
142 max_update_disp = 0.500000
143 have_fixed_values = 0
144
145 Molecular formula: CH2
146 molecule<Molecule>: (
147 symmetry = c2v
148 unit = "angstrom"
149 { n atoms geometry }={
150 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
151 2 H [ -0.0000000000 0.8600000000 0.6000000000]
152 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
153 }
154 )
155 Atomic Masses:
156 12.00000 1.00783 1.00783
157
158 Bonds:
159 STRE s1 1.10887 1 2 C-H
160 STRE s2 1.10887 1 3 C-H
161 Bends:
162 BEND b1 101.71203 2 1 3 H-C-H
163
164 SymmMolecularCoor Parameters:
165 change_coordinates = no
166 transform_hessian = yes
167 max_kappa2 = 10.000000
168
169 GaussianBasisSet:
170 nbasis = 36
171 nshell = 16
172 nprim = 27
173 name = "6-311++G**"
174 Natural Population Analysis:
175 n atom charge ne(S) ne(P) ne(D)
176 1 C -0.144126 3.191504 2.946709 0.005913
177 2 H 0.072063 0.924263 0.003674
178 3 H 0.072063 0.924263 0.003674
179
180 SCF Parameters:
181 maxiter = 100
182 density_reset_frequency = 10
183 level_shift = 0.250000
184
185 HSOSSCF Parameters:
186 charge = 0.0000000000
187 ndocc = 3
188 nsocc = 2
189 docc = [ 2 0 0 1 ]
190 socc = [ 1 0 1 0 ]
191
192 CPU Wall
193mpqc: 1.21 1.33
194 NAO: 0.05 0.04
195 calc: 0.93 1.04
196 compute gradient: 0.33 0.36
197 nuc rep: 0.00 0.00
198 one electron gradient: 0.03 0.04
199 overlap gradient: 0.02 0.01
200 two electron gradient: 0.28 0.31
201 vector: 0.60 0.68
202 density: 0.01 0.01
203 evals: 0.01 0.02
204 extrap: 0.05 0.03
205 fock: 0.51 0.59
206 start thread: 0.25 0.28
207 stop thread: 0.00 0.02
208 input: 0.23 0.25
209 vector: 0.08 0.09
210 density: 0.01 0.00
211 evals: 0.00 0.01
212 extrap: 0.01 0.01
213 fock: 0.04 0.05
214 start thread: 0.00 0.00
215 stop thread: 0.00 0.00
216
217 End Time: Sat Apr 6 14:13:26 2002
218
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