321 lines
12 KiB
Plaintext
321 lines
12 KiB
Plaintext
![]() |
Date: 16/10/2020 10:01:28
|
||
|
===============
|
||
|
Quantum Package
|
||
|
===============
|
||
|
|
||
|
Git Commit: Fixed NaN bug in DIIS
|
||
|
Git Date : Wed Sep 2 18:48:45 2020 +0200
|
||
|
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
|
||
|
EZFIO Dir : furan
|
||
|
|
||
|
|
||
|
Task server running : tcp://172.28.1.54:41279
|
||
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.001534 s ] [ CPU TIME: 0.056510 s ] <<<<< ..
|
||
|
|
||
|
* mo_num 90
|
||
|
Read mo_coef
|
||
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.092184 s ] [ CPU TIME: 4.275171 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.020004 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.145367 s ] [ CPU TIME: 7.931084 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.020050 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.163415 s ] [ CPU TIME: 9.149701 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.020077 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.167661 s ] [ CPU TIME: 9.419628 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.171211 s ] [ CPU TIME: 9.651776 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.020275 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.182651 s ] [ CPU TIME: 10.423488 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.020275 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.185575 s ] [ CPU TIME: 10.622515 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.020306 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.188704 s ] [ CPU TIME: 10.835540 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.020321 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.191946 s ] [ CPU TIME: 11.056537 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.020325 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.194828 s ] [ CPU TIME: 11.251810 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Nuclear Coordinates (Angstroms)
|
||
|
===============================
|
||
|
|
||
|
================ ============ ============ ============ ============
|
||
|
Atom Charge X Y Z
|
||
|
================ ============ ============ ============ ============
|
||
|
C 6.000000 0.000000 1.092041 -0.317778
|
||
|
C 6.000000 0.000000 -1.092041 -0.317778
|
||
|
C 6.000000 0.000000 0.716234 0.986050
|
||
|
C 6.000000 0.000000 -0.716234 0.986050
|
||
|
O 8.000000 0.000000 0.000000 -1.132150
|
||
|
H 1.000000 0.000000 2.044409 -0.813693
|
||
|
H 1.000000 0.000000 -2.044409 -0.813693
|
||
|
H 1.000000 0.000000 1.371462 1.837134
|
||
|
H 1.000000 0.000000 -1.371462 1.837134
|
||
|
================ ============ ============ ============ ============
|
||
|
|
||
|
* mo_label Canonical
|
||
|
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.258429 s ] [ CPU TIME: 15.586257 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.260634 s ] [ CPU TIME: 15.738712 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.261427 s ] [ CPU TIME: 15.793801 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.265049 s ] [ CPU TIME: 16.046429 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.271488 s ] [ CPU TIME: 16.487020 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.271859 s ] [ CPU TIME: 16.512714 s ] <<<<< ..
|
||
|
|
||
|
* Nuclear repulsion energy 161.1082297787890
|
||
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.273997 s ] [ CPU TIME: 16.660756 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.023144 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.275021 s ] [ CPU TIME: 16.732010 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.023655 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.277973 s ] [ CPU TIME: 16.935796 s ] <<<<< ..
|
||
|
|
||
|
AO map initialized : 10399080
|
||
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.023899 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.279554 s ] [ CPU TIME: 17.039435 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.023899 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.280441 s ] [ CPU TIME: 17.101127 s ] <<<<< ..
|
||
|
|
||
|
Providing the AO integrals
|
||
|
Sorting the map
|
||
|
AO integrals provided:
|
||
|
Size of AO map : 64.4195499420166 MB
|
||
|
Number of AO integrals : 5464954
|
||
|
cpu time : 201.988757000000 s
|
||
|
wall time : 3.25928020477295 s ( x 61.9734249004440 )
|
||
|
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.123600 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.576461 s ] [ CPU TIME: 221.652989 s ] <<<<< ..
|
||
|
|
||
|
Read mo_occ
|
||
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.580583 s ] [ CPU TIME: 221.935042 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.581392 s ] [ CPU TIME: 221.992055 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.582189 s ] [ CPU TIME: 222.048273 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.585824 s ] [ CPU TIME: 222.296297 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.587251 s ] [ CPU TIME: 222.397394 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.588037 s ] [ CPU TIME: 222.452733 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.588832 s ] [ CPU TIME: 222.508258 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.589224 s ] [ CPU TIME: 222.536777 s ] <<<<< ..
|
||
|
|
||
|
Energy of the guess = -228.643312572821
|
||
|
==== ================ ================ ================ ================
|
||
|
N Energy Energy diff DIIS error Level shift
|
||
|
==== ================ ================ ================ ================
|
||
|
1 -228.6433125728 -0.0000000000 0.0000004969 0.0000000000 1
|
||
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.125717 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.635288 s ] [ CPU TIME: 225.788550 s ] <<<<< ..
|
||
|
|
||
|
==== ================ ================ ================ ================
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.131302 GB ] [ VIRT MEM : 5.421738 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.774981 s ] [ CPU TIME: 235.175136 s ] <<<<< ..
|
||
|
|
||
|
MOs are now **Canonical**
|
||
|
|
||
|
Eigenvalues
|
||
|
-----------
|
||
|
|
||
|
======== ================
|
||
|
1 -20.6219766900
|
||
|
2 -11.2892088198
|
||
|
3 -11.2891634753
|
||
|
4 -11.2328158333
|
||
|
5 -11.2318729033
|
||
|
6 -1.4574476549
|
||
|
7 -1.0834872287
|
||
|
8 -1.0036038000
|
||
|
9 -0.8050606413
|
||
|
10 -0.7793049284
|
||
|
11 -0.7372159270
|
||
|
12 -0.6283417762
|
||
|
13 -0.6064452589
|
||
|
14 -0.5741889394
|
||
|
15 -0.5622005496
|
||
|
16 -0.5366322014
|
||
|
17 -0.3944128391
|
||
|
18 -0.3173264358
|
||
|
19 0.1616455040
|
||
|
20 0.2028008073
|
||
|
21 0.2259952967
|
||
|
22 0.2331452395
|
||
|
23 0.2346526372
|
||
|
24 0.2409072790
|
||
|
25 0.3379830354
|
||
|
26 0.3670668626
|
||
|
27 0.4400792550
|
||
|
28 0.5035354170
|
||
|
29 0.5796551207
|
||
|
30 0.6027649633
|
||
|
31 0.6720868020
|
||
|
32 0.6949257734
|
||
|
33 0.7033703558
|
||
|
34 0.7176012650
|
||
|
35 0.7543801621
|
||
|
36 0.7622870013
|
||
|
37 0.7651070328
|
||
|
38 0.7917407794
|
||
|
39 0.8438632747
|
||
|
40 0.8844205305
|
||
|
41 0.9187910272
|
||
|
42 0.9547555479
|
||
|
43 0.9634112987
|
||
|
44 1.0592164984
|
||
|
45 1.0743328484
|
||
|
46 1.1352329320
|
||
|
47 1.1904894398
|
||
|
48 1.1908922793
|
||
|
49 1.2129419190
|
||
|
50 1.2581407957
|
||
|
51 1.2921641300
|
||
|
52 1.2994001096
|
||
|
53 1.3116427975
|
||
|
54 1.3649569759
|
||
|
55 1.5283489772
|
||
|
56 1.5439841830
|
||
|
57 1.5691624260
|
||
|
58 1.5969806479
|
||
|
59 1.7377155018
|
||
|
60 1.7438095745
|
||
|
61 1.7443896036
|
||
|
62 1.7729617638
|
||
|
63 1.8384391499
|
||
|
64 1.8727560624
|
||
|
65 1.9574194052
|
||
|
66 1.9863618197
|
||
|
67 2.0036625029
|
||
|
68 2.0489211677
|
||
|
69 2.0703324612
|
||
|
70 2.1357719500
|
||
|
71 2.1641427239
|
||
|
72 2.1880644122
|
||
|
73 2.1914898390
|
||
|
74 2.2271655198
|
||
|
75 2.2977715990
|
||
|
76 2.3793504229
|
||
|
77 2.5107047580
|
||
|
78 2.5407172767
|
||
|
79 2.6586433835
|
||
|
80 2.6718877209
|
||
|
81 2.8267952121
|
||
|
82 2.9419209534
|
||
|
83 2.9853767153
|
||
|
84 3.0013526926
|
||
|
85 3.2421724944
|
||
|
86 3.2857682070
|
||
|
87 3.4838249413
|
||
|
88 3.6959298975
|
||
|
89 3.7700022212
|
||
|
90 3.8341979052
|
||
|
======== ================
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.134037 GB ] [ VIRT MEM : 5.560459 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.781454 s ] [ CPU TIME: 235.615324 s ] <<<<< ..
|
||
|
|
||
|
* SCF energy -228.6433125728241
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.134621 GB ] [ VIRT MEM : 5.560459 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3.930050 s ] [ CPU TIME: 245.600251 s ] <<<<< ..
|
||
|
|
||
|
Wall time: 0:00:06
|
||
|
|