Ec/output/tetrazine.scf.out

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2021-06-21 14:01:29 +02:00
Date: 21/05/2021 18:00:40
===============
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 : tetrazine
Task server running : tcp://10.131.16.36:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001220 s ] [ CPU TIME: 0.030131 s ] <<<<< ..
* mo_num 94
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158635 s ] [ CPU TIME: 11.683363 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159586 s ] [ CPU TIME: 11.806013 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164823 s ] [ CPU TIME: 12.467090 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.165716 s ] [ CPU TIME: 12.581084 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166463 s ] [ CPU TIME: 12.676466 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171462 s ] [ CPU TIME: 13.255413 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017227 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.175397 s ] [ CPU TIME: 13.727227 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017254 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180573 s ] [ CPU TIME: 14.322578 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.341656 s ] [ CPU TIME: 34.769583 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.350952 s ] [ CPU TIME: 35.949391 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.355623 s ] [ CPU TIME: 36.545256 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.359375 s ] [ CPU TIME: 37.022607 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.448522 s ] [ CPU TIME: 48.343748 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 0.000000 1.194211 0.661330
N 7.000000 0.000000 -1.194211 0.661330
N 7.000000 0.000000 1.194211 -0.661330
N 7.000000 0.000000 -1.194211 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0776 Angstrom
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.601835 s ] [ CPU TIME: 67.720058 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.605158 s ] [ CPU TIME: 68.143876 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.608194 s ] [ CPU TIME: 68.532609 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.622361 s ] [ CPU TIME: 70.333032 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.645467 s ] [ CPU TIME: 73.269935 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.678090 s ] [ CPU TIME: 77.413411 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.678938 s ] [ CPU TIME: 77.520688 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020630 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.680165 s ] [ CPU TIME: 77.678121 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020630 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.681237 s ] [ CPU TIME: 77.814612 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022705 GB ] [ VIRT MEM : 9.014084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.743900 s ] [ CPU TIME: 81.976347 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 73.1072196960449 MB
Number of AO integrals : 6529765
cpu time : 268.247211000000 s
wall time : 2.57109284400940 s ( x 104.331981486009 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.268481 s ] [ CPU TIME: 348.095244 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.268767 s ] [ CPU TIME: 348.132793 s ] <<<<< ..
* Nuclear repulsion energy 212.8576743830178
* mo_label Natural
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.436484 s ] [ CPU TIME: 369.429711 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.437275 s ] [ CPU TIME: 369.530514 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.438057 s ] [ CPU TIME: 369.630016 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.161018 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.450018 s ] [ CPU TIME: 371.143803 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.166996 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.492416 s ] [ CPU TIME: 376.566741 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.509107 s ] [ CPU TIME: 378.702097 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.509750 s ] [ CPU TIME: 378.785390 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.510468 s ] [ CPU TIME: 378.875717 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.513266 s ] [ CPU TIME: 379.231442 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.169895 GB ] [ VIRT MEM : 9.210430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.530059 s ] [ CPU TIME: 381.359047 s ] <<<<< ..
Energy of the guess = -294.607518940057
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -294.6149005623 -0.0073816222 0.0115152256 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.175087 GB ] [ VIRT MEM : 9.210430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.719237 s ] [ CPU TIME: 405.524091 s ] <<<<< ..
2 -294.6156706385 -0.0007700762 0.0041373536 0.0000000000 2
3 -294.6157325253 -0.0000618868 0.0017440213 0.0000000000 3
4 -294.6157401163 -0.0000075910 0.0006886810 0.0000000000 4
5 -294.6157416266 -0.0000015102 0.0004872417 0.0000000000 5
6 -294.6157424493 -0.0000008227 0.0003769028 0.0000000000 6
7 -294.6157429380 -0.0000004887 0.0002293430 0.0000000000 7
8 -294.6157430384 -0.0000001004 0.0001116422 0.0000000000 8
9 -294.6157430639 -0.0000000255 0.0000665190 0.0000000000 9
10 -294.6157430709 -0.0000000070 0.0000372128 0.0000000000 10
11 -294.6157430730 -0.0000000021 0.0000208393 0.0000000000 11
12 -294.6157430736 -0.0000000006 0.0000129361 0.0000000000 12
13 -294.6157430738 -0.0000000002 0.0000069225 0.0000000000 13
14 -294.6157430739 -0.0000000001 0.0000046373 0.0000000000 14
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.186062 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.311365 s ] [ CPU TIME: 1107.312114 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.6632277042
2 -15.6631904383
3 -15.6623569220
4 -15.6623542641
5 -11.3436025907
6 -11.3435675746
7 -1.4433137839
8 -1.3388403314
9 -1.1928924948
10 -1.0265302877
11 -0.9600941976
12 -0.7897945968
13 -0.7503258858
14 -0.6989090388
15 -0.6452386738
16 -0.5629207497
17 -0.5318377934
18 -0.5247182317
19 -0.4947410979
20 -0.4331407183
21 -0.4161956384
22 0.0352334786
23 0.0857658819
24 0.2049811400
25 0.2051319772
26 0.2936566933
27 0.3258836880
28 0.3535264578
29 0.4332714707
30 0.4826744566
31 0.5132058107
32 0.6061877693
33 0.6464611621
34 0.6843606888
35 0.6913773228
36 0.6927051246
37 0.7247816220
38 0.8320162526
39 0.8721099239
40 0.8984813820
41 0.9135279629
42 0.9140075347
43 0.9635922180
44 0.9737355089
45 0.9779751562
46 1.0263738249
47 1.0356387396
48 1.0690409890
49 1.0939219078
50 1.0963870944
51 1.1387205217
52 1.1609931826
53 1.1768031040
54 1.2790399855
55 1.2921353662
56 1.3501163661
57 1.3823296271
58 1.4748767040
59 1.5436900421
60 1.5760080089
61 1.6222546205
62 1.6638283421
63 1.6904670234
64 1.7251892503
65 1.7883286221
66 1.7968770424
67 1.8635484969
68 1.8948510039
69 1.8988377745
70 1.9797271452
71 1.9831194149
72 2.0240642220
73 2.1825334830
74 2.3167703301
75 2.3644150459
76 2.3655240472
77 2.4128940700
78 2.4466614744
79 2.5190756242
80 2.5526503053
81 2.6077410543
82 2.6383520186
83 2.6653558430
84 2.7544375797
85 2.7699674499
86 2.8134070987
87 3.0085758978
88 3.0111470487
89 3.0803379225
90 3.1086900577
91 3.2018832775
92 3.2214116253
93 3.4310405144
94 3.7651345274
======== ================
.. >>>>> [ RES MEM : 0.186172 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.319017 s ] [ CPU TIME: 1108.292041 s ] <<<<< ..
* SCF energy -294.6157430738921
.. >>>>> [ RES MEM : 0.186199 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.821267 s ] [ CPU TIME: 1158.227222 s ] <<<<< ..
Wall time: 0:00:21