source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1sym.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: 9.2 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: Sat Apr 6 14:13:59 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_ch2zapt2v2lb006311ppgssc2vt1sym
77 restart_file = orthog_ch2zapt2v2lb006311ppgssc2vt1sym.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = no
83 optimize = no
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87 Just entered OPT2 program (opt2v2lb)
88 nproc = 1
89 Distribution of basis functions between nodes:
90 36
91 New distribution of basis functions between nodes:
92 36
93 Computed batchsize: 5
94 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
95 1 0 36 16 5 3 2 33 0 0
96 Using 32000000 bytes of memory
97 Memory allocated: 32000000
98 Memory used : 211820.000000
99
100 SCF::compute: energy accuracy = 1.0000000e-08
101
102 nuclear repulsion energy = 6.0343091106
103
104 iter 1 energy = -38.7409371870 delta = 5.40488e-02
105 iter 2 energy = -38.7909104393 delta = 7.62952e-03
106 iter 3 energy = -38.7950663074 delta = 1.66284e-03
107 iter 4 energy = -38.7954882302 delta = 5.98436e-04
108 iter 5 energy = -38.7955261087 delta = 2.13149e-04
109 iter 6 energy = -38.7955273445 delta = 3.66655e-05
110 iter 7 energy = -38.7955274642 delta = 1.03546e-05
111 iter 8 energy = -38.7955274740 delta = 2.69715e-06
112 iter 9 energy = -38.7955274753 delta = 9.54387e-07
113 iter 10 energy = -38.7955274753 delta = 2.48648e-07
114 iter 11 energy = -38.7955274753 delta = 8.91209e-08
115 iter 12 energy = -38.7955274753 delta = 4.58670e-08
116 iter 13 energy = -38.7955274753 delta = 1.70783e-08
117
118 HOMO is 1 B1 = -0.121904
119 LUMO is 2 B1 = -0.000000
120
121 total scf energy = -38.7955274753
122 NOTE: There are degenerate orbitals within an irrep. This will make
123 some diagnostics, such as the largest amplitude, nonunique.
124 NOTE: There are degenerate orbitals within an irrep. This will make
125 some diagnostics, such as the largest amplitude, nonunique.
126 Number of shell quartets for which AO integrals would
127 have been computed without bounds checking: 36992
128 Number of shell quartets for which AO integrals
129 were computed: 34816
130 ROHF energy [au]: -38.795527475323
131 OPT1 energy [au]: -38.894144948962
132 OPT2 second order correction [au]: -0.092522513425
133 OPT2 energy [au]: -38.888049988748
134 ZAPT2 correlation energy [au]: -0.091165055951
135 ZAPT2 energy [au]: -38.886692531273
136
137 Value of the MolecularEnergy: -38.8866925313
138
139 MBPT2:
140 Function Parameters:
141 value_accuracy = 2.811814e-07 (1.000000e-06) (computed)
142 gradient_accuracy = 0.000000e+00 (1.000000e-06)
143 hessian_accuracy = 0.000000e+00 (1.000000e-04)
144
145 Molecular Coordinates:
146 IntMolecularCoor Parameters:
147 update_bmat = no
148 scale_bonds = 1
149 scale_bends = 1
150 scale_tors = 1
151 scale_outs = 1
152 symmetry_tolerance = 1.000000e-05
153 simple_tolerance = 1.000000e-03
154 coordinate_tolerance = 1.000000e-07
155 have_fixed_values = 0
156 max_update_steps = 100
157 max_update_disp = 0.500000
158 have_fixed_values = 0
159
160 Molecular formula: CH2
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
166 2 H [ -0.0000000000 0.8600000000 0.6000000000]
167 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
168 }
169 )
170 Atomic Masses:
171 12.00000 1.00783 1.00783
172
173 Bonds:
174 STRE s1 1.10887 1 2 C-H
175 STRE s2 1.10887 1 3 C-H
176 Bends:
177 BEND b1 101.71203 2 1 3 H-C-H
178
179 SymmMolecularCoor Parameters:
180 change_coordinates = no
181 transform_hessian = yes
182 max_kappa2 = 10.000000
183
184 GaussianBasisSet:
185 nbasis = 36
186 nshell = 16
187 nprim = 27
188 name = "6-311++G**"
189 Reference Wavefunction:
190 Function Parameters:
191 value_accuracy = 2.811814e-09 (1.000000e-08) (computed)
192 gradient_accuracy = 0.000000e+00 (1.000000e-06)
193 hessian_accuracy = 0.000000e+00 (1.000000e-04)
194
195 Molecule:
196 Molecular formula: CH2
197 molecule<Molecule>: (
198 symmetry = c2v
199 unit = "angstrom"
200 { n atoms geometry }={
201 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
202 2 H [ -0.0000000000 0.8600000000 0.6000000000]
203 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
204 }
205 )
206 Atomic Masses:
207 12.00000 1.00783 1.00783
208
209 GaussianBasisSet:
210 nbasis = 36
211 nshell = 16
212 nprim = 27
213 name = "6-311++G**"
214 SCF Parameters:
215 maxiter = 100
216 density_reset_frequency = 10
217 level_shift = 0.250000
218
219 HSOSSCF Parameters:
220 charge = 0
221 ndocc = 3
222 nsocc = 2
223 docc = [ 2 0 0 1 ]
224 socc = [ 1 0 1 0 ]
225
226
227 CPU Wall
228mpqc: 2.05 2.12
229 calc: 1.81 1.87
230 4. quart. tr.: 0.01 0.00
231 RS loop: 1.15 1.15
232 2. quart. tr.: 0.05 0.06
233 3. quart. tr.: 0.01 0.01
234 PQ loop: 1.07 1.07
235 1. quart. tr.: 0.26 0.27
236 erep: 0.68 0.68
237 bzerofast trans_int1: 0.02 0.01
238 bzerofast trans_int2: 0.00 0.00
239 compute ecorr: 0.00 0.00
240 global sum mo_int_do_so_vir: 0.00 0.00
241 global sum socc_sum: 0.00 0.00
242 global sum trans_int4: 0.00 0.00
243 vector: 0.63 0.69
244 density: 0.00 0.01
245 evals: 0.01 0.02
246 extrap: 0.05 0.03
247 fock: 0.54 0.60
248 start thread: 0.26 0.29
249 stop thread: 0.00 0.01
250 input: 0.24 0.25
251 vector: 0.08 0.09
252 density: 0.00 0.00
253 evals: 0.01 0.01
254 extrap: 0.01 0.01
255 fock: 0.05 0.05
256 start thread: 0.00 0.00
257 stop thread: 0.00 0.00
258
259 End Time: Sat Apr 6 14:14:01 2002
260
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