331 lines
13 KiB
Plaintext
331 lines
13 KiB
Plaintext
Date: 19/01/2021 09:33:30
|
|
===============
|
|
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_D2h
|
|
|
|
|
|
Task server running : tcp://172.28.1.62:41279
|
|
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.001017 s ] [ CPU TIME: 0.060021 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.027241 s ] [ CPU TIME: 0.060793 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.029998 s ] [ CPU TIME: 0.061648 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.032786 s ] [ CPU TIME: 0.062502 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017609 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.033309 s ] [ CPU TIME: 0.062845 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.048472 s ] [ CPU TIME: 0.113312 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.058658 s ] [ CPU TIME: 0.676334 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.067672 s ] [ CPU TIME: 1.201804 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.071373 s ] [ CPU TIME: 1.414714 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.080776 s ] [ CPU TIME: 1.980062 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.083659 s ] [ CPU TIME: 2.156190 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.086090 s ] [ CPU TIME: 2.304209 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.089181 s ] [ CPU TIME: 2.493858 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.092037 s ] [ CPU TIME: 2.666980 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 -0.782486 -0.672080 0.000000
|
|
C 6.000000 0.782486 -0.672080 0.000000
|
|
C 6.000000 -0.782486 0.672080 0.000000
|
|
C 6.000000 0.782486 0.672080 0.000000
|
|
H 1.000000 -1.542278 -1.434041 0.000000
|
|
H 1.000000 1.542278 -1.434041 0.000000
|
|
H 1.000000 -1.542278 1.434041 0.000000
|
|
H 1.000000 1.542278 1.434041 0.000000
|
|
================ ============ ============ ============ ============
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.095953 s ] [ CPU TIME: 2.909735 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.106577 s ] [ CPU TIME: 3.559818 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.107697 s ] [ CPU TIME: 3.628732 s ] <<<<< ..
|
|
|
|
* mo_num 80
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.160844 s ] [ CPU TIME: 6.897792 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.161545 s ] [ CPU TIME: 6.941904 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.162142 s ] [ CPU TIME: 6.979271 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.022854 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.165124 s ] [ CPU TIME: 7.164384 s ] <<<<< ..
|
|
|
|
AO map initialized : 6374235
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.023075 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.166621 s ] [ CPU TIME: 7.258333 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.023075 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.167554 s ] [ CPU TIME: 7.316570 s ] <<<<< ..
|
|
|
|
Providing the AO integrals
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 36.0937938690186 MB
|
|
Number of AO integrals : 3172943
|
|
cpu time : 90.1891450000000 s
|
|
wall time : 1.63200402259827 s ( x 55.2628202817861 )
|
|
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.093349 GB ] [ VIRT MEM : 5.276039 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.821909 s ] [ CPU TIME: 99.063687 s ] <<<<< ..
|
|
|
|
Read mo_occ
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.097752 GB ] [ VIRT MEM : 5.378891 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.826935 s ] [ CPU TIME: 99.405968 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.097752 GB ] [ VIRT MEM : 5.378891 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.827331 s ] [ CPU TIME: 99.434208 s ] <<<<< ..
|
|
|
|
* mo_label no_label
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.099468 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.911756 s ] [ CPU TIME: 104.893907 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.099468 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.912059 s ] [ CPU TIME: 104.914672 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 98.83857178004062
|
|
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.105480 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.933140 s ] [ CPU TIME: 106.407219 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.936031 s ] [ CPU TIME: 106.611662 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.937699 s ] [ CPU TIME: 106.730133 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.938332 s ] [ CPU TIME: 106.775015 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.379074 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.938944 s ] [ CPU TIME: 106.818647 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.105495 GB ] [ VIRT MEM : 5.382984 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.939305 s ] [ CPU TIME: 106.843941 s ] <<<<< ..
|
|
|
|
Energy of the guess = -150.055869054000
|
|
==== ================ ================ ================ ================
|
|
N Energy Energy diff DIIS error Level shift
|
|
==== ================ ================ ================ ================
|
|
1 -153.5295353160 -3.4736662620 0.2299224758 0.0000000000 1
|
|
2 -153.6252496941 -0.0957143781 0.0840535079 0.0000000000 2
|
|
3 -153.6457179950 -0.0204683009 0.0091378235 0.0000000000 3
|
|
4 -153.6462156374 -0.0004976424 0.0013501963 0.0000000000 4
|
|
5 -153.6462239582 -0.0000083208 0.0008792496 0.0000000000 5
|
|
6 -153.6462252088 -0.0000012507 0.0010006632 0.5000000000 0
|
|
7 -153.6462255188 -0.0000003100 0.0002568415 0.2500000000 1
|
|
8 -153.6462256834 -0.0000001646 0.0001748004 0.1250000000 0
|
|
9 -153.6462257537 -0.0000000703 0.0001038577 0.0625000000 1
|
|
10 -153.6462257766 -0.0000000229 0.0000528018 0.0312500000 0
|
|
11 -153.6462257825 -0.0000000058 0.0000239547 0.0156250000 1
|
|
12 -153.6462257837 -0.0000000012 0.0000101623 0.0078125000 0
|
|
13 -153.6462257839 -0.0000000002 0.0000041895 0.0039062500 1
|
|
14 -153.6462257840 -0.0000000000 0.0000017120 0.0019531250 0
|
|
==== ================ ================ ================ ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.107220 GB ] [ VIRT MEM : 5.382984 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.652253 s ] [ CPU TIME: 220.772681 s ] <<<<< ..
|
|
|
|
MOs are now **Canonical**
|
|
|
|
Eigenvalues
|
|
-----------
|
|
|
|
======== ================
|
|
1 -11.2483677165
|
|
2 -11.2479170793
|
|
3 -11.2468017661
|
|
4 -11.2463486262
|
|
5 -1.1627511292
|
|
6 -0.9152664843
|
|
7 -0.8306437457
|
|
8 -0.7059744415
|
|
9 -0.7000124505
|
|
10 -0.5576512415
|
|
11 -0.5400608375
|
|
12 -0.4740103539
|
|
13 -0.4624020459
|
|
14 -0.2749995460
|
|
15 0.0643821995
|
|
16 0.0827756791
|
|
17 0.0850529145
|
|
18 0.0874757801
|
|
19 0.1019597654
|
|
20 0.1331429877
|
|
21 0.1402249997
|
|
22 0.1638476149
|
|
23 0.1644249616
|
|
24 0.1666738166
|
|
25 0.1720304901
|
|
26 0.1775587190
|
|
27 0.1977898143
|
|
28 0.2192150864
|
|
29 0.2517733191
|
|
30 0.2525201305
|
|
31 0.2904586092
|
|
32 0.3093548128
|
|
33 0.3307263801
|
|
34 0.3494967352
|
|
35 0.3931865099
|
|
36 0.4198062719
|
|
37 0.4296464579
|
|
38 0.4965783748
|
|
39 0.5231077287
|
|
40 0.7714473636
|
|
41 0.8017429743
|
|
42 0.8963371916
|
|
43 0.9043140893
|
|
44 0.9164275830
|
|
45 0.9236941198
|
|
46 0.9629728021
|
|
47 1.0009063971
|
|
48 1.0200746714
|
|
49 1.0568519995
|
|
50 1.0972768433
|
|
51 1.1040512351
|
|
52 1.1647064947
|
|
53 1.1848213654
|
|
54 1.2260152390
|
|
55 1.2510067006
|
|
56 1.3017527841
|
|
57 1.4389855177
|
|
58 1.4996078943
|
|
59 1.5393847237
|
|
60 1.5540236587
|
|
61 1.6452620131
|
|
62 1.7984020391
|
|
63 1.8636766486
|
|
64 1.8869755146
|
|
65 1.9087871138
|
|
66 2.0448568801
|
|
67 2.2135746769
|
|
68 2.3371046495
|
|
69 2.3380746979
|
|
70 2.4020198105
|
|
71 2.5864681995
|
|
72 2.6393666640
|
|
73 2.7240007371
|
|
74 2.7786932038
|
|
75 2.8228288406
|
|
76 2.9004741015
|
|
77 2.9861870498
|
|
78 3.0900971850
|
|
79 3.3073572670
|
|
80 3.4000349414
|
|
======== ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.107582 GB ] [ VIRT MEM : 5.557308 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.656542 s ] [ CPU TIME: 221.055969 s ] <<<<< ..
|
|
|
|
* SCF energy -153.6462257839661
|
|
|
|
.. >>>>> [ RES MEM : 0.107780 GB ] [ VIRT MEM : 5.557308 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3.739383 s ] [ CPU TIME: 226.437845 s ] <<<<< ..
|
|
|
|
Wall time: 0:00:06
|
|
|