source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2lb006311ppgssc2vt1can.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: 8.9 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 14:13:54 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 Using canonical orthogonalization.
63 n(SO): 17 2 6 11
64 n(orthog SO): 11 2 5 6
65 WARNING: 12 basis functions discarded.
66 Maximum orthogonalization residual = 6.22505
67 Minimum orthogonalization residual = 0.324953
68 The number of electrons in the projected density = 7.96957
69
70 docc = [ 2 0 0 1 ]
71 socc = [ 1 0 1 0 ]
72
73 Molecular formula CH2
74
75 MPQC options:
76 matrixkit = <ReplSCMatrixKit>
77 filename = orthog_ch2zapt2v2lb006311ppgssc2vt1can
78 restart_file = orthog_ch2zapt2v2lb006311ppgssc2vt1can.ckpt
79 restart = no
80 checkpoint = no
81 savestate = no
82 do_energy = yes
83 do_gradient = no
84 optimize = no
85 write_pdb = no
86 print_mole = yes
87 print_timings = yes
88 Just entered OPT2 program (opt2v2lb)
89 nproc = 1
90 Distribution of basis functions between nodes:
91 36
92 New distribution of basis functions between nodes:
93 36
94 Computed batchsize: 5
95 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
96 1 0 36 16 5 3 2 21 0 0
97 Using 32000000 bytes of memory
98 Memory allocated: 32000000
99 Memory used : 144428.000000
100
101 SCF::compute: energy accuracy = 1.0000000e-08
102
103 nuclear repulsion energy = 6.0343091106
104
105 iter 1 energy = -38.7409371870 delta = 5.40488e-02
106 iter 2 energy = -38.7909104393 delta = 7.62952e-03
107 iter 3 energy = -38.7950663074 delta = 1.66284e-03
108 iter 4 energy = -38.7954882302 delta = 5.98436e-04
109 iter 5 energy = -38.7955261087 delta = 2.13149e-04
110 iter 6 energy = -38.7955273445 delta = 3.66655e-05
111 iter 7 energy = -38.7955274642 delta = 1.03546e-05
112 iter 8 energy = -38.7955274740 delta = 2.69715e-06
113 iter 9 energy = -38.7955274753 delta = 9.54387e-07
114 iter 10 energy = -38.7955274753 delta = 2.48648e-07
115 iter 11 energy = -38.7955274753 delta = 8.91209e-08
116 iter 12 energy = -38.7955274753 delta = 4.58670e-08
117 iter 13 energy = -38.7955274753 delta = 1.70783e-08
118
119 HOMO is 1 B1 = -0.121904
120 LUMO is 4 A1 = 0.108669
121
122 total scf energy = -38.7955274753
123 Number of shell quartets for which AO integrals would
124 have been computed without bounds checking: 36992
125 Number of shell quartets for which AO integrals
126 were computed: 34816
127 ROHF energy [au]: -38.795527475323
128 OPT1 energy [au]: -38.894144948962
129 OPT2 second order correction [au]: -0.092522513425
130 OPT2 energy [au]: -38.888049988748
131 ZAPT2 correlation energy [au]: -0.091165055951
132 ZAPT2 energy [au]: -38.886692531273
133
134 Value of the MolecularEnergy: -38.8866925313
135
136 MBPT2:
137 Function Parameters:
138 value_accuracy = 2.811814e-07 (1.000000e-06) (computed)
139 gradient_accuracy = 0.000000e+00 (1.000000e-06)
140 hessian_accuracy = 0.000000e+00 (1.000000e-04)
141
142 Molecular Coordinates:
143 IntMolecularCoor Parameters:
144 update_bmat = no
145 scale_bonds = 1
146 scale_bends = 1
147 scale_tors = 1
148 scale_outs = 1
149 symmetry_tolerance = 1.000000e-05
150 simple_tolerance = 1.000000e-03
151 coordinate_tolerance = 1.000000e-07
152 have_fixed_values = 0
153 max_update_steps = 100
154 max_update_disp = 0.500000
155 have_fixed_values = 0
156
157 Molecular formula: CH2
158 molecule<Molecule>: (
159 symmetry = c2v
160 unit = "angstrom"
161 { n atoms geometry }={
162 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
163 2 H [ -0.0000000000 0.8600000000 0.6000000000]
164 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
165 }
166 )
167 Atomic Masses:
168 12.00000 1.00783 1.00783
169
170 Bonds:
171 STRE s1 1.10887 1 2 C-H
172 STRE s2 1.10887 1 3 C-H
173 Bends:
174 BEND b1 101.71203 2 1 3 H-C-H
175
176 SymmMolecularCoor Parameters:
177 change_coordinates = no
178 transform_hessian = yes
179 max_kappa2 = 10.000000
180
181 GaussianBasisSet:
182 nbasis = 36
183 nshell = 16
184 nprim = 27
185 name = "6-311++G**"
186 Reference Wavefunction:
187 Function Parameters:
188 value_accuracy = 2.811814e-09 (1.000000e-08) (computed)
189 gradient_accuracy = 0.000000e+00 (1.000000e-06)
190 hessian_accuracy = 0.000000e+00 (1.000000e-04)
191
192 Molecule:
193 Molecular formula: CH2
194 molecule<Molecule>: (
195 symmetry = c2v
196 unit = "angstrom"
197 { n atoms geometry }={
198 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
199 2 H [ -0.0000000000 0.8600000000 0.6000000000]
200 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
201 }
202 )
203 Atomic Masses:
204 12.00000 1.00783 1.00783
205
206 GaussianBasisSet:
207 nbasis = 36
208 nshell = 16
209 nprim = 27
210 name = "6-311++G**"
211 SCF Parameters:
212 maxiter = 100
213 density_reset_frequency = 10
214 level_shift = 0.250000
215
216 HSOSSCF Parameters:
217 charge = 0
218 ndocc = 3
219 nsocc = 2
220 docc = [ 2 0 0 1 ]
221 socc = [ 1 0 1 0 ]
222
223
224 CPU Wall
225mpqc: 2.03 2.07
226 calc: 1.79 1.82
227 4. quart. tr.: 0.01 0.00
228 RS loop: 1.12 1.13
229 2. quart. tr.: 0.02 0.04
230 3. quart. tr.: 0.00 0.01
231 PQ loop: 1.09 1.07
232 1. quart. tr.: 0.32 0.27
233 erep: 0.72 0.68
234 bzerofast trans_int1: 0.01 0.00
235 bzerofast trans_int2: 0.00 0.00
236 compute ecorr: 0.00 0.00
237 global sum mo_int_do_so_vir: 0.00 0.00
238 global sum socc_sum: 0.00 0.00
239 global sum trans_int4: 0.00 0.00
240 vector: 0.64 0.67
241 density: 0.01 0.01
242 evals: 0.02 0.02
243 extrap: 0.03 0.03
244 fock: 0.56 0.59
245 start thread: 0.27 0.28
246 stop thread: 0.00 0.01
247 input: 0.24 0.25
248 vector: 0.09 0.09
249 density: 0.00 0.00
250 evals: 0.01 0.01
251 extrap: 0.01 0.01
252 fock: 0.05 0.05
253 start thread: 0.00 0.00
254 stop thread: 0.00 0.00
255
256 End Time: Sat Apr 6 14:13:56 2002
257
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