source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_2efcopt.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 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n65
7 Start Time: Sun Jan 9 18:50:33 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17 Using symmetric orthogonalization.
18 n(basis): 20
19 Maximum orthogonalization residual = 2.59659
20 Minimum orthogonalization residual = 0.224245
21
22 Restored <Optimize> from ckpt_1efcopt.ckpt
23
24 Molecular formula C2H5N
25
26 MPQC options:
27 matrixkit = <ReplSCMatrixKit>
28 filename = ckpt_2efcopt
29 restart_file = ckpt_1efcopt.ckpt
30 restart = yes
31 checkpoint = no
32 savestate = no
33 do_energy = yes
34 do_gradient = no
35 optimize = yes
36 write_pdb = no
37 print_mole = yes
38 print_timings = yes
39
40 SCF::compute: energy accuracy = 7.6422247e-07
41
42 integral intermediate storage = 68970 bytes
43 integral cache = 15927670 bytes
44 nuclear repulsion energy = 73.6706508643
45
46 26133 integrals
47 iter 1 energy = -131.2337830667 delta = 3.88802e-01
48 26290 integrals
49 iter 2 energy = -131.2385553481 delta = 9.40446e-03
50 26048 integrals
51 iter 3 energy = -131.2391897435 delta = 4.67426e-03
52 25609 integrals
53 iter 4 energy = -131.2392293799 delta = 1.19303e-03
54 26400 integrals
55 iter 5 energy = -131.2392339874 delta = 3.10553e-04
56 26036 integrals
57 iter 6 energy = -131.2392350845 delta = 1.58403e-04
58 25702 integrals
59 iter 7 energy = -131.2392352813 delta = 8.57019e-05
60 25544 integrals
61 iter 8 energy = -131.2392352967 delta = 3.68870e-05
62 26663 integrals
63 iter 9 energy = -131.2392353841 delta = 9.25517e-06
64 25913 integrals
65 iter 10 energy = -131.2392353816 delta = 3.10450e-06
66 26733 integrals
67 iter 11 energy = -131.2392353844 delta = 8.56318e-07
68
69 HOMO is 12 A = -0.277565
70 LUMO is 13 A = 0.298214
71
72 total scf energy = -131.2392353844
73
74 SCF::compute: gradient accuracy = 7.6422247e-05
75
76 Total Gradient:
77 1 N -0.0077511591 -0.0007834083 -0.0139443385
78 2 H 0.0047306346 -0.0021796280 0.0084235182
79 3 C 0.0017966659 -0.0022400359 0.0015306977
80 4 C -0.0019706892 0.0036388586 -0.0127193223
81 5 H 0.0015700697 0.0023876917 0.0127022545
82 6 H -0.0002217306 0.0012509918 0.0005633482
83 7 H 0.0002250581 -0.0007812125 0.0010860559
84 8 H 0.0016211507 -0.0012932574 0.0023577864
85
86
87 following mode 0
88 lambda_p = 0.00053332
89 lambda_n = -0.0017873
90
91 Max Gradient : 0.0139443385 0.0001000000 no
92 Max Displacement : 0.1284857450 0.0001000000 no
93 Gradient*Displace: 0.0011957307 0.0001000000 no
94
95 taking step of size 0.278911
96
97 CLHF: changing atomic coordinates:
98 Molecular formula: C2H5N
99 molecule<Molecule>: (
100 symmetry = c1
101 unit = "angstrom"
102 { n atoms geometry }={
103 1 N [ 0.5771360752 0.0226307610 -0.9527999540]
104 2 H [ -0.2303532411 0.1763077167 -1.6087311376]
105 3 C [ 0.0384051760 -0.6786978932 0.2433129158]
106 4 C [ -0.0239507826 0.7854630712 0.6155486948]
107 5 H [ 0.7862047822 1.0688072618 -0.3293358949]
108 6 H [ -0.8934146962 -1.2053288133 0.0545126826]
109 7 H [ 0.7805856486 -1.3068699819 0.7314504456]
110 8 H [ -1.0346129622 1.1376878977 0.3347464377]
111 }
112 )
113 Atomic Masses:
114 14.00307 1.00783 12.00000 12.00000 1.00783
115 1.00783 1.00783 1.00783
116 The optimization has NOT converged.
117
118 Function Parameters:
119 value_accuracy = 4.525505e-07 (7.642225e-07)
120 gradient_accuracy = 4.525505e-05 (7.642225e-05)
121 hessian_accuracy = 0.000000e+00 (1.000000e-04)
122
123 Molecular Coordinates:
124 IntMolecularCoor Parameters:
125 update_bmat = no
126 scale_bonds = 1
127 scale_bends = 1
128 scale_tors = 1
129 scale_outs = 1
130 symmetry_tolerance = 1.000000e-05
131 simple_tolerance = 1.000000e-03
132 coordinate_tolerance = 1.000000e-07
133 have_fixed_values = 0
134 max_update_steps = 100
135 max_update_disp = 0.500000
136 have_fixed_values = 0
137
138 Molecular formula: C2H5N
139 molecule<Molecule>: (
140 symmetry = c1
141 unit = "angstrom"
142 { n atoms geometry }={
143 1 N [ 0.5771360752 0.0226307610 -0.9527999540]
144 2 H [ -0.2303532411 0.1763077167 -1.6087311376]
145 3 C [ 0.0384051760 -0.6786978932 0.2433129158]
146 4 C [ -0.0239507826 0.7854630712 0.6155486948]
147 5 H [ 0.7862047822 1.0688072618 -0.3293358949]
148 6 H [ -0.8934146962 -1.2053288133 0.0545126826]
149 7 H [ 0.7805856486 -1.3068699819 0.7314504456]
150 8 H [ -1.0346129622 1.1376878977 0.3347464377]
151 }
152 )
153 Atomic Masses:
154 14.00307 1.00783 12.00000 12.00000 1.00783
155 1.00783 1.00783 1.00783
156
157 Bonds:
158 STRE s1 1.05162 1 2 N-H
159 STRE s2 1.48754 1 3 N-C
160 STRE s3 1.51202 3 4 C-C
161 STRE s4 1.23568 1 5 N-H
162 STRE s5 1.27650 4 5 C-H
163 STRE s6 1.08686 3 6 C-H
164 STRE s7 1.08798 3 7 C-H
165 STRE s8 1.10650 4 8 C-H
166 Bends:
167 BEND b1 106.99854 2 1 3 H-N-C
168 BEND b2 75.89762 1 3 4 N-C-C
169 BEND b3 94.48319 1 5 4 N-H-C
170 BEND b4 108.71734 2 1 5 H-N-H
171 BEND b5 93.13772 3 1 5 C-N-H
172 BEND b6 90.37474 3 4 5 C-C-H
173 BEND b7 113.53229 1 3 6 N-C-H
174 BEND b8 118.46432 4 3 6 C-C-H
175 BEND b9 112.70109 1 3 7 N-C-H
176 BEND b10 118.47497 4 3 7 C-C-H
177 BEND b11 112.52120 6 3 7 H-C-H
178 BEND b12 106.46555 3 4 8 C-C-H
179 BEND b13 108.73503 5 4 8 H-C-H
180 Torsions:
181 TORS t1 -93.18993 2 1 3 4 H-N-C-C
182 TORS t2 17.47005 5 1 3 4 H-N-C-C
183 TORS t3 -16.86863 1 3 4 5 N-C-C-H
184 TORS t4 92.81751 1 3 4 8 N-C-C-H
185 TORS t5 88.89058 2 1 5 4 H-N-H-C
186 TORS t6 -20.23919 3 1 5 4 C-N-H-C
187 TORS t7 19.86687 3 4 5 1 C-C-H-N
188 TORS t8 -87.68218 8 4 5 1 H-C-H-N
189 Out of Plane:
190 OUT o1 63.48435 2 1 3 5 H-N-C-H
191 OUT o2 -64.54715 8 4 3 5 H-C-C-H
192 Followed:
193 SUM -0.0771336771
194 1.0000000000 STRE 1.23568 1 5 N-H
195 -1.0000000000 STRE 1.27650 4 5 C-H
196
197 SymmMolecularCoor Parameters:
198 change_coordinates = no
199 transform_hessian = yes
200 max_kappa2 = 10.000000
201
202 GaussianBasisSet:
203 nbasis = 20
204 nshell = 11
205 nprim = 33
206 name = "STO-3G"
207 SCF Parameters:
208 maxiter = 40
209 density_reset_frequency = 10
210 level_shift = 0.000000
211
212 CLSCF Parameters:
213 charge = 0
214 ndocc = 12
215 docc = [ 12 ]
216
217 CPU Wall
218mpqc: 0.55 0.57
219 calc: 0.52 0.54
220 compute gradient: 0.33 0.33
221 nuc rep: 0.00 0.00
222 one electron gradient: 0.03 0.03
223 overlap gradient: 0.01 0.01
224 two electron gradient: 0.29 0.29
225 contribution: 0.27 0.26
226 start thread: 0.26 0.26
227 stop thread: 0.00 0.00
228 setup: 0.02 0.03
229 vector: 0.16 0.18
230 density: 0.00 0.00
231 evals: 0.02 0.00
232 extrap: 0.00 0.01
233 fock: 0.11 0.11
234 accum: 0.00 0.00
235 ao_gmat: 0.09 0.11
236 start thread: 0.09 0.11
237 stop thread: 0.00 0.00
238 init pmax: 0.00 0.00
239 local data: 0.01 0.00
240 setup: 0.00 0.00
241 sum: 0.00 0.00
242 symm: 0.01 0.00
243 input: 0.03 0.03
244
245 End Time: Sun Jan 9 18:50:33 2005
246
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