381 lines
14 KiB
Plaintext
381 lines
14 KiB
Plaintext
Date: 01/03/2021 01:56:57
|
|
===============
|
|
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 : CBD_D4h
|
|
|
|
|
|
Task server running : tcp://172.28.0.212:41279
|
|
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.001247 s ] [ CPU TIME: 0.062288 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.029339 s ] [ CPU TIME: 0.063211 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.045526 s ] [ CPU TIME: 0.064099 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.061171 s ] [ CPU TIME: 0.065264 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.061717 s ] [ CPU TIME: 0.065606 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.173308 s ] [ CPU TIME: 3.796958 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.182071 s ] [ CPU TIME: 4.176345 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.186105 s ] [ CPU TIME: 4.337071 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.188862 s ] [ CPU TIME: 4.455932 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.193857 s ] [ CPU TIME: 4.680518 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.209720 s ] [ CPU TIME: 5.393134 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.212219 s ] [ CPU TIME: 5.506066 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.214733 s ] [ CPU TIME: 5.619405 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.217180 s ] [ CPU TIME: 5.729635 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 1.017702 0.000000
|
|
C 6.000000 1.017702 0.000000 0.000000
|
|
C 6.000000 -1.017702 0.000000 0.000000
|
|
C 6.000000 0.000000 -1.017702 0.000000
|
|
H 1.000000 0.000000 2.092429 0.000000
|
|
H 1.000000 2.092429 0.000000 0.000000
|
|
H 1.000000 0.000000 -2.092429 0.000000
|
|
H 1.000000 -2.092429 0.000000 0.000000
|
|
================ ============ ============ ============ ============
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.228333 s ] [ CPU TIME: 6.246256 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.242465 s ] [ CPU TIME: 6.928536 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.243781 s ] [ CPU TIME: 6.993787 s ] <<<<< ..
|
|
|
|
* mo_num 128
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.321189 s ] [ CPU TIME: 11.051611 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.321742 s ] [ CPU TIME: 11.081849 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.322266 s ] [ CPU TIME: 11.110634 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.352639 s ] [ CPU TIME: 12.747896 s ] <<<<< ..
|
|
|
|
AO map initialized : 43398586
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.026520 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.354914 s ] [ CPU TIME: 12.874560 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.026520 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.355592 s ] [ CPU TIME: 12.912868 s ] <<<<< ..
|
|
|
|
Providing the AO integrals
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 244.073244094849 MB
|
|
Number of AO integrals : 21361963
|
|
cpu time : 419.623571000000 s
|
|
wall time : 7.29554605484009 s ( x 57.5177742482496 )
|
|
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.295525 GB ] [ VIRT MEM : 5.517181 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.788041 s ] [ CPU TIME: 442.050659 s ] <<<<< ..
|
|
|
|
Read mo_occ
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.299850 GB ] [ VIRT MEM : 5.644730 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.795091 s ] [ CPU TIME: 442.528794 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.299850 GB ] [ VIRT MEM : 5.644730 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.795485 s ] [ CPU TIME: 442.557413 s ] <<<<< ..
|
|
|
|
* mo_label no_label
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.303295 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.977780 s ] [ CPU TIME: 454.213718 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.303295 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.978053 s ] [ CPU TIME: 454.234307 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 99.44981960704467
|
|
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.310055 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.058865 s ] [ CPU TIME: 460.037118 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.310097 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.062227 s ] [ CPU TIME: 460.278768 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.064172 s ] [ CPU TIME: 460.418074 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.064765 s ] [ CPU TIME: 460.460692 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.065333 s ] [ CPU TIME: 460.501457 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.649055 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.065710 s ] [ CPU TIME: 460.527777 s ] <<<<< ..
|
|
|
|
Energy of the guess = -142.325816850081
|
|
==== ================ ================ ================ ================
|
|
N Energy Energy diff DIIS error Level shift
|
|
==== ================ ================ ================ ================
|
|
1 -151.7983200165 -9.4725031664 0.6447105800 0.0000000000 1
|
|
2 -153.4292256510 -1.6309056345 0.1957574309 0.0000000000 2
|
|
3 -153.5964682461 -0.1672425952 0.0371153369 0.0000000000 3
|
|
4 -153.6039458547 -0.0074776086 0.0077797094 0.0000000000 4
|
|
5 -153.6042452633 -0.0002994086 0.0020757062 0.0000000000 5
|
|
6 -153.6042864661 -0.0000412028 0.0010967126 0.0000000000 6
|
|
7 -153.6042902833 -0.0000038172 0.0007322499 0.0000000000 7
|
|
8 -153.6042912631 -0.0000009797 0.0005401475 0.0000000000 8
|
|
9 -153.6042925576 -0.0000012945 0.0005758663 0.5000000000 0
|
|
10 -153.6042927172 -0.0000001596 0.0001342103 0.2500000000 1
|
|
11 -153.6042927816 -0.0000000645 0.0000878203 0.1250000000 0
|
|
12 -153.6042928064 -0.0000000248 0.0000493654 0.0625000000 1
|
|
13 -153.6042928141 -0.0000000076 0.0000251891 0.0312500000 0
|
|
14 -153.6042928160 -0.0000000019 0.0000119679 0.0156250000 1
|
|
15 -153.6042928164 -0.0000000004 0.0000055206 0.0078125000 0
|
|
16 -153.6042928164 -0.0000000001 0.0000025017 0.0039062500 1
|
|
==== ================ ================ ================ ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.314621 GB ] [ VIRT MEM : 5.649284 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12.633093 s ] [ CPU TIME: 758.040020 s ] <<<<< ..
|
|
|
|
MOs are now **Canonical**
|
|
|
|
Eigenvalues
|
|
-----------
|
|
|
|
======== ================
|
|
1 -11.3277521967
|
|
2 -11.3277103498
|
|
3 -11.1971569516
|
|
4 -11.1971180913
|
|
5 -1.1828747245
|
|
6 -0.9053673607
|
|
7 -0.8590355086
|
|
8 -0.7533710113
|
|
9 -0.6671485747
|
|
10 -0.5573041824
|
|
11 -0.5427708019
|
|
12 -0.4995805016
|
|
13 -0.4801212064
|
|
14 -0.2229855399
|
|
15 0.0209000953
|
|
16 0.0361880767
|
|
17 0.0390619643
|
|
18 0.0469614629
|
|
19 0.0585325171
|
|
20 0.1176808891
|
|
21 0.1226705671
|
|
22 0.1305973385
|
|
23 0.1328276187
|
|
24 0.1400389387
|
|
25 0.1518236493
|
|
26 0.1532265952
|
|
27 0.1542488497
|
|
28 0.1594823594
|
|
29 0.1597097535
|
|
30 0.1760416469
|
|
31 0.1785517905
|
|
32 0.1921800213
|
|
33 0.2537209678
|
|
34 0.2601333687
|
|
35 0.2694866943
|
|
36 0.3122617204
|
|
37 0.3264168513
|
|
38 0.3356747105
|
|
39 0.3442573228
|
|
40 0.3787537312
|
|
41 0.3869412008
|
|
42 0.4000404540
|
|
43 0.4141318545
|
|
44 0.4368012471
|
|
45 0.4377674154
|
|
46 0.4398195731
|
|
47 0.4704325943
|
|
48 0.4733597160
|
|
49 0.4857624189
|
|
50 0.5274936168
|
|
51 0.5314977413
|
|
52 0.5478139700
|
|
53 0.5659241605
|
|
54 0.5800769752
|
|
55 0.5951575747
|
|
56 0.6258834981
|
|
57 0.6284464009
|
|
58 0.6397205196
|
|
59 0.6410796529
|
|
60 0.6560095081
|
|
61 0.6724331927
|
|
62 0.6778354433
|
|
63 0.6933083966
|
|
64 0.7073333186
|
|
65 0.7222289056
|
|
66 0.7498116388
|
|
67 0.7837692785
|
|
68 0.8405259727
|
|
69 0.8430778357
|
|
70 0.8461378106
|
|
71 0.8475727637
|
|
72 0.8765294699
|
|
73 0.9050655021
|
|
74 1.0211323837
|
|
75 1.0326698385
|
|
76 1.0417720806
|
|
77 1.0486912778
|
|
78 1.0863393712
|
|
79 1.0888773850
|
|
80 1.1100223908
|
|
81 1.1170740653
|
|
82 1.1908149335
|
|
83 1.2855259909
|
|
84 1.3052916514
|
|
85 1.3527430492
|
|
86 1.3862233108
|
|
87 1.4331017038
|
|
88 1.4722289373
|
|
89 1.4898444871
|
|
90 1.5162309286
|
|
91 1.5710408390
|
|
92 1.6202672905
|
|
93 1.6343663974
|
|
94 1.6473431491
|
|
95 1.7131201888
|
|
96 1.7149907595
|
|
97 1.7231292521
|
|
98 1.7352287777
|
|
99 1.7428806563
|
|
100 1.8386883975
|
|
101 1.8726706563
|
|
102 1.8868915429
|
|
103 1.8885929783
|
|
104 1.9242765320
|
|
105 2.0282278908
|
|
106 2.0318782895
|
|
107 2.0600039507
|
|
108 2.1298026105
|
|
109 2.2310258332
|
|
110 2.2533721510
|
|
111 2.2710146189
|
|
112 2.2962492555
|
|
113 2.3008413259
|
|
114 2.3039390469
|
|
115 2.3567971024
|
|
116 2.3812363235
|
|
117 2.6241546210
|
|
118 2.7172450600
|
|
119 2.7255353705
|
|
120 2.7585142994
|
|
121 2.7754424674
|
|
122 2.7944695193
|
|
123 2.8550998657
|
|
124 3.0269561023
|
|
125 3.4516456718
|
|
126 3.6370132867
|
|
127 3.6975323113
|
|
128 4.4380993033
|
|
======== ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.314960 GB ] [ VIRT MEM : 5.789963 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12.640478 s ] [ CPU TIME: 758.547734 s ] <<<<< ..
|
|
|
|
* SCF energy -153.6042928164436
|
|
|
|
.. >>>>> [ RES MEM : 0.315079 GB ] [ VIRT MEM : 5.789963 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12.780276 s ] [ CPU TIME: 767.047738 s ] <<<<< ..
|
|
|
|
Wall time: 0:00:16
|
|
|