Ec/output/pyrazine.scf.out

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Date: 11/05/2021 17:27:37
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyrazine
Task server running : tcp://10.131.10.183:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012646 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000985 s ] [ CPU TIME: 0.031356 s ] <<<<< ..
* mo_num 104
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102818 s ] [ CPU TIME: 2.941815 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103540 s ] [ CPU TIME: 3.036717 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.108304 s ] [ CPU TIME: 3.635617 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109049 s ] [ CPU TIME: 3.727632 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109806 s ] [ CPU TIME: 3.827948 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017303 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114408 s ] [ CPU TIME: 4.347645 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118555 s ] [ CPU TIME: 4.847681 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017365 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.322156 s ] [ CPU TIME: 29.599327 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017517 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.344963 s ] [ CPU TIME: 32.487684 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017517 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.355153 s ] [ CPU TIME: 33.782840 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017536 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.358743 s ] [ CPU TIME: 34.239773 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017544 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.362154 s ] [ CPU TIME: 34.672152 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017551 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.365708 s ] [ CPU TIME: 35.123055 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
N 7.000000 -1.410893 0.000000 0.000000
N 7.000000 1.410893 0.000000 0.000000
C 6.000000 -0.695926 1.128146 0.000000
C 6.000000 -0.695926 -1.128146 0.000000
C 6.000000 0.695926 1.128146 0.000000
C 6.000000 0.695926 -1.128146 0.000000
H 1.000000 -1.244806 2.057184 0.000000
H 1.000000 -1.244806 -2.057184 0.000000
H 1.000000 1.244806 2.057184 0.000000
H 1.000000 1.244806 -2.057184 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0791 Angstrom
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.487093 s ] [ CPU TIME: 50.510618 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.659187 s ] [ CPU TIME: 72.364407 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020535 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.662255 s ] [ CPU TIME: 72.739735 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020535 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.667923 s ] [ CPU TIME: 73.461884 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.677097 s ] [ CPU TIME: 74.629738 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.692042 s ] [ CPU TIME: 76.526447 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020992 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.692883 s ] [ CPU TIME: 76.635746 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021957 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.699662 s ] [ CPU TIME: 77.496496 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.021957 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.703656 s ] [ CPU TIME: 78.004662 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.025402 GB ] [ VIRT MEM : 9.045734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.842138 s ] [ CPU TIME: 90.930758 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 113.836784362793 MB
Number of AO integrals : 9730229
cpu time : 381.699708000000 s
wall time : 3.46892213821411 s ( x 110.034094970061 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.186518 s ] [ CPU TIME: 461.421151 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.186797 s ] [ CPU TIME: 461.462568 s ] <<<<< ..
* Nuclear repulsion energy 209.0820441706551
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.191389 s ] [ CPU TIME: 462.044736 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.192129 s ] [ CPU TIME: 462.139016 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.192852 s ] [ CPU TIME: 462.233060 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.208485 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.212507 s ] [ CPU TIME: 464.719665 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.242687 s ] [ CPU TIME: 468.572580 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.471200 s ] [ CPU TIME: 493.238211 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.473692 s ] [ CPU TIME: 493.238464 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.498004 s ] [ CPU TIME: 493.238723 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.542160 s ] [ CPU TIME: 493.239051 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.219223 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.608433 s ] [ CPU TIME: 500.532739 s ] <<<<< ..
Energy of the guess = -262.703010945250
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -262.7030109453 -0.0000000000 0.0000024514 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.227489 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.962792 s ] [ CPU TIME: 545.874950 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.227619 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.326027 s ] [ CPU TIME: 588.690098 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.5950802783
2 -15.5950589237
3 -11.2871377865
4 -11.2870981392
5 -11.2859213808
6 -11.2859213808
7 -1.3085034720
8 -1.2204490635
9 -1.0540886442
10 -0.9024943126
11 -0.8878049495
12 -0.7263121541
13 -0.7020091701
14 -0.6764775272
15 -0.6089192360
16 -0.5723998072
17 -0.5485128763
18 -0.4987209445
19 -0.4326774014
20 -0.4091963299
21 -0.3577837286
22 0.0927447914
23 0.1216703711
24 0.1957463427
25 0.2089396405
26 0.2424193185
27 0.2471506901
28 0.3306659585
29 0.3320741435
30 0.4341340886
31 0.4590975269
32 0.4636990133
33 0.5785534476
34 0.6078429579
35 0.6327492056
36 0.6408453041
37 0.6550972317
38 0.7007490015
39 0.7030933632
40 0.7097067239
41 0.7498890281
42 0.7717215503
43 0.7783769333
44 0.8018305191
45 0.8582233524
46 0.9112354573
47 0.9381627938
48 0.9538533852
49 0.9781887788
50 1.0721945297
51 1.0738063287
52 1.0769268162
53 1.1037968309
54 1.1095556227
55 1.1443340407
56 1.1667971408
57 1.1829244315
58 1.1930356617
59 1.2575891242
60 1.2757184657
61 1.3198530964
62 1.3797093948
63 1.3963367658
64 1.4129547167
65 1.4279482597
66 1.5219424272
67 1.5835625578
68 1.6268190484
69 1.7427142658
70 1.8067847577
71 1.8222284962
72 1.8252944023
73 1.8413400057
74 1.8879350553
75 1.9060697664
76 1.9157665945
77 1.9177800057
78 1.9618328203
79 1.9716487449
80 2.0262554340
81 2.1092049556
82 2.1240967382
83 2.2095636170
84 2.2313784630
85 2.2612674020
86 2.2781349807
87 2.3474947855
88 2.4476323588
89 2.4706950826
90 2.5276080318
91 2.5387662841
92 2.5488946348
93 2.6997831567
94 2.8179046240
95 2.8514480081
96 2.8562884200
97 2.8771196985
98 2.8988505345
99 3.1315078761
100 3.1766631726
101 3.2041392256
102 3.2359896139
103 3.3252467074
104 3.7732928337
======== ================
.. >>>>> [ RES MEM : 0.227791 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.335675 s ] [ CPU TIME: 589.930350 s ] <<<<< ..
* SCF energy -262.7030109452750
.. >>>>> [ RES MEM : 0.228291 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.108030 s ] [ CPU TIME: 652.063505 s ] <<<<< ..
Wall time: 0:00:15