407 lines
19 KiB
Plaintext
407 lines
19 KiB
Plaintext
|
Date: 31/10/2020 14:06:33
|
||
|
|
===============
|
||
|
|
Quantum Package
|
||
|
|
===============
|
||
|
|
|
||
|
|
Git Commit: Fix space in size for EZFIO.cfg
|
||
|
|
Git Date : Fri Oct 16 14:24:01 2020 +0200
|
||
|
|
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
|
||
|
|
EZFIO Dir : cyclopentadiene
|
||
|
|
|
||
|
|
|
||
|
|
Task server running : tcp://172.28.0.243:41279
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.009022 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.029031 s ] [ CPU TIME: 0.021459 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.030835 s ] [ CPU TIME: 0.022082 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.048050 s ] [ CPU TIME: 0.022998 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.048618 s ] [ CPU TIME: 0.023406 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_num 234
|
||
|
|
Read mo_occ
|
||
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.116423 s ] [ CPU TIME: 1.467286 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
Virtual MOs:
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.140642 s ] [ CPU TIME: 2.960737 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read mo_coef
|
||
|
|
* mo_label Canonical
|
||
|
|
* Number of determinants 10485760
|
||
|
|
* Dimension of the psi arrays 10485760
|
||
|
|
* N_int 4
|
||
|
|
Read psi_det
|
||
|
|
* Number of unique beta determinants 1145771
|
||
|
|
* Number of unique alpha determinants 1030335
|
||
|
|
Read psi_coef 10485760 1
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.835121 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 313.740459 s ] [ CPU TIME: 11795.810909 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of active MOs 229
|
||
|
|
* Number of core MOs 5
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
Core MOs:
|
||
|
|
1 2 3 4 5
|
||
|
|
Active MOs:
|
||
|
|
6 7 8 9 10 11
|
||
|
|
12 13 14 15 16 17
|
||
|
|
18 19 20 21 22 23
|
||
|
|
24 25 26 27 28 29
|
||
|
|
30 31 32 33 34 35
|
||
|
|
36 37 38 39 40 41
|
||
|
|
42 43 44 45 46 47
|
||
|
|
48 49 50 51 52 53
|
||
|
|
54 55 56 57 58 59
|
||
|
|
60 61 62 63 64 65
|
||
|
|
66 67 68 69 70 71
|
||
|
|
72 73 74 75 76 77
|
||
|
|
78 79 80 81 82 83
|
||
|
|
84 85 86 87 88 89
|
||
|
|
90 91 92 93 94 95
|
||
|
|
96 97 98 99 100 101
|
||
|
|
102 103 104 105 106 107
|
||
|
|
108 109 110 111 112 113
|
||
|
|
114 115 116 117 118 119
|
||
|
|
120 121 122 123 124 125
|
||
|
|
126 127 128 129 130 131
|
||
|
|
132 133 134 135 136 137
|
||
|
|
138 139 140 141 142 143
|
||
|
|
144 145 146 147 148 149
|
||
|
|
150 151 152 153 154 155
|
||
|
|
156 157 158 159 160 161
|
||
|
|
162 163 164 165 166 167
|
||
|
|
168 169 170 171 172 173
|
||
|
|
174 175 176 177 178 179
|
||
|
|
180 181 182 183 184 185
|
||
|
|
186 187 188 189 190 191
|
||
|
|
192 193 194 195 196 197
|
||
|
|
198 199 200 201 202 203
|
||
|
|
204 205 206 207 208 209
|
||
|
|
210 211 212 213 214 215
|
||
|
|
216 217 218 219 220 221
|
||
|
|
222 223 224 225 226 227
|
||
|
|
228 229 230 231 232 233
|
||
|
|
234
|
||
|
|
Core, Inactive and Active MOs:
|
||
|
|
1 2 3 4 5 6
|
||
|
|
7 8 9 10 11 12
|
||
|
|
13 14 15 16 17 18
|
||
|
|
19 20 21 22 23 24
|
||
|
|
25 26 27 28 29 30
|
||
|
|
31 32 33 34 35 36
|
||
|
|
37 38 39 40 41 42
|
||
|
|
43 44 45 46 47 48
|
||
|
|
49 50 51 52 53 54
|
||
|
|
55 56 57 58 59 60
|
||
|
|
61 62 63 64 65 66
|
||
|
|
67 68 69 70 71 72
|
||
|
|
73 74 75 76 77 78
|
||
|
|
79 80 81 82 83 84
|
||
|
|
85 86 87 88 89 90
|
||
|
|
91 92 93 94 95 96
|
||
|
|
97 98 99 100 101 102
|
||
|
|
103 104 105 106 107 108
|
||
|
|
109 110 111 112 113 114
|
||
|
|
115 116 117 118 119 120
|
||
|
|
121 122 123 124 125 126
|
||
|
|
127 128 129 130 131 132
|
||
|
|
133 134 135 136 137 138
|
||
|
|
139 140 141 142 143 144
|
||
|
|
145 146 147 148 149 150
|
||
|
|
151 152 153 154 155 156
|
||
|
|
157 158 159 160 161 162
|
||
|
|
163 164 165 166 167 168
|
||
|
|
169 170 171 172 173 174
|
||
|
|
175 176 177 178 179 180
|
||
|
|
181 182 183 184 185 186
|
||
|
|
187 188 189 190 191 192
|
||
|
|
193 194 195 196 197 198
|
||
|
|
199 200 201 202 203 204
|
||
|
|
205 206 207 208 209 210
|
||
|
|
211 212 213 214 215 216
|
||
|
|
217 218 219 220 221 222
|
||
|
|
223 224 225 226 227 228
|
||
|
|
229 230 231 232 233 234
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.835522 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 313.746357 s ] [ CPU TIME: 11796.232005 s ] <<<<< ..
|
||
|
|
|
||
|
|
MOs are now **Natural**
|
||
|
|
|
||
|
|
Eigenvalues
|
||
|
|
-----------
|
||
|
|
|
||
|
|
======== ================ ================
|
||
|
|
MO Eigenvalue Cumulative
|
||
|
|
======== ================ ================
|
||
|
|
1 2.0000000000 2.0000000000
|
||
|
|
2 2.0000000000 4.0000000000
|
||
|
|
3 2.0000000000 6.0000000000
|
||
|
|
4 2.0000000000 8.0000000000
|
||
|
|
5 2.0000000000 10.0000000000
|
||
|
|
6 1.9860811655 11.9860811655
|
||
|
|
7 1.9833488309 13.9694299964
|
||
|
|
8 1.9832322671 15.9526622634
|
||
|
|
9 1.9792266661 17.9318889296
|
||
|
|
10 1.9787904673 19.9106793968
|
||
|
|
11 1.9774470997 21.8881264965
|
||
|
|
12 1.9751599999 23.8632864964
|
||
|
|
13 1.9740507354 25.8373372318
|
||
|
|
14 1.9717762724 27.8091135042
|
||
|
|
15 1.9706615639 29.7797750682
|
||
|
|
16 1.9697125348 31.7494876030
|
||
|
|
17 1.9569603051 33.7064479081
|
||
|
|
18 1.9366820929 35.6431300010
|
||
|
|
19 0.0504693262 35.6935993272
|
||
|
|
20 0.0294829838 35.7230823110
|
||
|
|
21 0.0166759443 35.7397582553
|
||
|
|
22 0.0157901085 35.7555483638
|
||
|
|
23 0.0135461739 35.7690945378
|
||
|
|
24 0.0135172648 35.7826118026
|
||
|
|
25 0.0124739873 35.7950857899
|
||
|
|
26 0.0120146143 35.8071004043
|
||
|
|
27 0.0115189348 35.8186193391
|
||
|
|
28 0.0109990426 35.8296183817
|
||
|
|
29 0.0103128037 35.8399311854
|
||
|
|
30 0.0097690608 35.8497002462
|
||
|
|
31 0.0093525549 35.8590528011
|
||
|
|
32 0.0070344642 35.8660872653
|
||
|
|
33 0.0063989799 35.8724862452
|
||
|
|
34 0.0062824301 35.8787686753
|
||
|
|
35 0.0060944558 35.8848631311
|
||
|
|
36 0.0060108119 35.8908739431
|
||
|
|
37 0.0058153286 35.8966892716
|
||
|
|
38 0.0058069579 35.9024962295
|
||
|
|
39 0.0055789364 35.9080751659
|
||
|
|
40 0.0055655079 35.9136406738
|
||
|
|
41 0.0048815526 35.9185222265
|
||
|
|
42 0.0043992832 35.9229215096
|
||
|
|
43 0.0036584026 35.9265799123
|
||
|
|
44 0.0036225057 35.9302024180
|
||
|
|
45 0.0033950509 35.9335974688
|
||
|
|
46 0.0029759483 35.9365734171
|
||
|
|
47 0.0028277666 35.9394011837
|
||
|
|
48 0.0025841096 35.9419852933
|
||
|
|
49 0.0025533456 35.9445386389
|
||
|
|
50 0.0024560677 35.9469947066
|
||
|
|
51 0.0022252677 35.9492199743
|
||
|
|
52 0.0021416083 35.9513615826
|
||
|
|
53 0.0020589615 35.9534205441
|
||
|
|
54 0.0020291318 35.9554496760
|
||
|
|
55 0.0019100640 35.9573597399
|
||
|
|
56 0.0016601472 35.9590198872
|
||
|
|
57 0.0015950755 35.9606149627
|
||
|
|
58 0.0013952311 35.9620101939
|
||
|
|
59 0.0013533604 35.9633635543
|
||
|
|
60 0.0012839079 35.9646474622
|
||
|
|
61 0.0011658379 35.9658133001
|
||
|
|
62 0.0011185780 35.9669318781
|
||
|
|
63 0.0010885269 35.9680204050
|
||
|
|
64 0.0010862205 35.9691066255
|
||
|
|
65 0.0010825192 35.9701891447
|
||
|
|
66 0.0010784835 35.9712676282
|
||
|
|
67 0.0010133142 35.9722809424
|
||
|
|
68 0.0009523339 35.9732332763
|
||
|
|
69 0.0009431081 35.9741763844
|
||
|
|
70 0.0009217005 35.9750980848
|
||
|
|
71 0.0009064308 35.9760045156
|
||
|
|
72 0.0008661210 35.9768706367
|
||
|
|
73 0.0008228692 35.9776935059
|
||
|
|
74 0.0007801968 35.9784737027
|
||
|
|
75 0.0007700237 35.9792437264
|
||
|
|
76 0.0006567179 35.9799004442
|
||
|
|
77 0.0006432413 35.9805436855
|
||
|
|
78 0.0006008602 35.9811445458
|
||
|
|
79 0.0005718893 35.9817164350
|
||
|
|
80 0.0005584797 35.9822749147
|
||
|
|
81 0.0005321637 35.9828070785
|
||
|
|
82 0.0005298557 35.9833369341
|
||
|
|
83 0.0004970404 35.9838339745
|
||
|
|
84 0.0004877953 35.9843217698
|
||
|
|
85 0.0004553456 35.9847771153
|
||
|
|
86 0.0004393618 35.9852164771
|
||
|
|
87 0.0004292574 35.9856457345
|
||
|
|
88 0.0004188895 35.9860646239
|
||
|
|
89 0.0004047612 35.9864693852
|
||
|
|
90 0.0003592385 35.9868286237
|
||
|
|
91 0.0003543149 35.9871829386
|
||
|
|
92 0.0003529644 35.9875359030
|
||
|
|
93 0.0003518984 35.9878878014
|
||
|
|
94 0.0003388207 35.9882266222
|
||
|
|
95 0.0003291208 35.9885557429
|
||
|
|
96 0.0003223955 35.9888781385
|
||
|
|
97 0.0003189848 35.9891971233
|
||
|
|
98 0.0003166606 35.9895137838
|
||
|
|
99 0.0002856998 35.9897994836
|
||
|
|
100 0.0002835561 35.9900830397
|
||
|
|
101 0.0002777061 35.9903607457
|
||
|
|
102 0.0002743104 35.9906350561
|
||
|
|
103 0.0002658363 35.9909008924
|
||
|
|
104 0.0002603446 35.9911612371
|
||
|
|
105 0.0002565130 35.9914177501
|
||
|
|
106 0.0002435977 35.9916613478
|
||
|
|
107 0.0002369578 35.9918983056
|
||
|
|
108 0.0002327671 35.9921310727
|
||
|
|
109 0.0002275722 35.9923586449
|
||
|
|
110 0.0002119491 35.9925705941
|
||
|
|
111 0.0002021977 35.9927727918
|
||
|
|
112 0.0001958037 35.9929685954
|
||
|
|
113 0.0001936225 35.9931622179
|
||
|
|
114 0.0001907570 35.9933529749
|
||
|
|
115 0.0001838166 35.9935367915
|
||
|
|
116 0.0001825269 35.9937193184
|
||
|
|
117 0.0001816644 35.9939009828
|
||
|
|
118 0.0001755146 35.9940764974
|
||
|
|
119 0.0001729356 35.9942494329
|
||
|
|
120 0.0001573278 35.9944067607
|
||
|
|
121 0.0001517558 35.9945585165
|
||
|
|
122 0.0001511183 35.9947096348
|
||
|
|
123 0.0001466131 35.9948562480
|
||
|
|
124 0.0001463028 35.9950025508
|
||
|
|
125 0.0001428549 35.9951454056
|
||
|
|
126 0.0001401412 35.9952855468
|
||
|
|
127 0.0001365470 35.9954220938
|
||
|
|
128 0.0001327947 35.9955548885
|
||
|
|
129 0.0001312992 35.9956861877
|
||
|
|
130 0.0001272041 35.9958133917
|
||
|
|
131 0.0001189948 35.9959323866
|
||
|
|
132 0.0001163594 35.9960487459
|
||
|
|
133 0.0001115629 35.9961603089
|
||
|
|
134 0.0001104287 35.9962707375
|
||
|
|
135 0.0001045488 35.9963752863
|
||
|
|
136 0.0001009664 35.9964762528
|
||
|
|
137 0.0000990990 35.9965753518
|
||
|
|
138 0.0000985668 35.9966739186
|
||
|
|
139 0.0000940612 35.9967679798
|
||
|
|
140 0.0000894393 35.9968574191
|
||
|
|
141 0.0000873926 35.9969448117
|
||
|
|
142 0.0000853626 35.9970301744
|
||
|
|
143 0.0000845175 35.9971146918
|
||
|
|
144 0.0000832106 35.9971979024
|
||
|
|
145 0.0000793767 35.9972772791
|
||
|
|
146 0.0000785675 35.9973558467
|
||
|
|
147 0.0000784775 35.9974343242
|
||
|
|
148 0.0000741602 35.9975084844
|
||
|
|
149 0.0000703815 35.9975788659
|
||
|
|
150 0.0000687570 35.9976476229
|
||
|
|
151 0.0000684495 35.9977160724
|
||
|
|
152 0.0000657364 35.9977818088
|
||
|
|
153 0.0000639756 35.9978457844
|
||
|
|
154 0.0000626727 35.9979084571
|
||
|
|
155 0.0000607085 35.9979691656
|
||
|
|
156 0.0000577376 35.9980269032
|
||
|
|
157 0.0000574249 35.9980843281
|
||
|
|
158 0.0000551063 35.9981394344
|
||
|
|
159 0.0000529409 35.9981923753
|
||
|
|
160 0.0000521225 35.9982444978
|
||
|
|
161 0.0000511523 35.9982956501
|
||
|
|
162 0.0000502466 35.9983458967
|
||
|
|
163 0.0000497348 35.9983956316
|
||
|
|
164 0.0000489338 35.9984445654
|
||
|
|
165 0.0000483126 35.9984928780
|
||
|
|
166 0.0000472820 35.9985401600
|
||
|
|
167 0.0000466033 35.9985867633
|
||
|
|
168 0.0000424961 35.9986292594
|
||
|
|
169 0.0000422422 35.9986715016
|
||
|
|
170 0.0000418516 35.9987133531
|
||
|
|
171 0.0000405611 35.9987539143
|
||
|
|
172 0.0000387660 35.9987926802
|
||
|
|
173 0.0000386248 35.9988313050
|
||
|
|
174 0.0000383088 35.9988696139
|
||
|
|
175 0.0000370280 35.9989066419
|
||
|
|
176 0.0000366595 35.9989433015
|
||
|
|
177 0.0000353438 35.9989786453
|
||
|
|
178 0.0000345569 35.9990132021
|
||
|
|
179 0.0000338761 35.9990470783
|
||
|
|
180 0.0000337208 35.9990807991
|
||
|
|
181 0.0000332127 35.9991140117
|
||
|
|
182 0.0000330501 35.9991470619
|
||
|
|
183 0.0000325232 35.9991795851
|
||
|
|
184 0.0000317631 35.9992113482
|
||
|
|
185 0.0000311539 35.9992425021
|
||
|
|
186 0.0000303477 35.9992728498
|
||
|
|
187 0.0000292461 35.9993020960
|
||
|
|
188 0.0000271107 35.9993292067
|
||
|
|
189 0.0000264812 35.9993556879
|
||
|
|
190 0.0000261622 35.9993818501
|
||
|
|
191 0.0000258914 35.9994077414
|
||
|
|
192 0.0000248567 35.9994325981
|
||
|
|
193 0.0000237972 35.9994563953
|
||
|
|
194 0.0000237863 35.9994801816
|
||
|
|
195 0.0000235080 35.9995036896
|
||
|
|
196 0.0000231720 35.9995268616
|
||
|
|
197 0.0000220149 35.9995488765
|
||
|
|
198 0.0000215678 35.9995704443
|
||
|
|
199 0.0000211962 35.9995916405
|
||
|
|
200 0.0000203303 35.9996119708
|
||
|
|
201 0.0000199344 35.9996319052
|
||
|
|
202 0.0000194850 35.9996513902
|
||
|
|
203 0.0000190686 35.9996704588
|
||
|
|
204 0.0000189446 35.9996894034
|
||
|
|
205 0.0000175752 35.9997069786
|
||
|
|
206 0.0000167378 35.9997237164
|
||
|
|
207 0.0000164528 35.9997401692
|
||
|
|
208 0.0000163942 35.9997565634
|
||
|
|
209 0.0000155889 35.9997721522
|
||
|
|
210 0.0000149282 35.9997870805
|
||
|
|
211 0.0000147735 35.9998018540
|
||
|
|
212 0.0000140660 35.9998159200
|
||
|
|
213 0.0000136061 35.9998295261
|
||
|
|
214 0.0000126888 35.9998422150
|
||
|
|
215 0.0000124721 35.9998546871
|
||
|
|
216 0.0000123216 35.9998670086
|
||
|
|
217 0.0000114440 35.9998784526
|
||
|
|
218 0.0000113677 35.9998898203
|
||
|
|
219 0.0000112186 35.9999010389
|
||
|
|
220 0.0000102751 35.9999113140
|
||
|
|
221 0.0000094900 35.9999208040
|
||
|
|
222 0.0000094194 35.9999302234
|
||
|
|
223 0.0000092451 35.9999394686
|
||
|
|
224 0.0000085130 35.9999479815
|
||
|
|
225 0.0000079034 35.9999558850
|
||
|
|
226 0.0000079032 35.9999637881
|
||
|
|
227 0.0000069283 35.9999707165
|
||
|
|
228 0.0000066340 35.9999773504
|
||
|
|
229 0.0000054294 35.9999827798
|
||
|
|
230 0.0000041810 35.9999869608
|
||
|
|
231 0.0000037895 35.9999907503
|
||
|
|
232 0.0000033272 35.9999940775
|
||
|
|
233 0.0000029867 35.9999970641
|
||
|
|
234 0.0000029359 36.0000000000
|
||
|
|
======== ================ ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 313.788967 s ] [ CPU TIME: 11799.249142 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 313.790020 s ] [ CPU TIME: 11799.323469 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Saved determinants 1
|
||
|
|
Wall time: 0:05:19
|
||
|
|
|