Ec/output/tetrazine.natorb.out

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2021-06-21 14:01:29 +02:00
Date: 12/05/2021 09:53:42
===============
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://10.131.5.77:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.012650 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002736 s ] [ CPU TIME: 0.030896 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.012856 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004120 s ] [ CPU TIME: 0.031151 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012856 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006384 s ] [ CPU TIME: 0.031623 s ] <<<<< ..
* mo_num 94
Read mo_coef
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016594 GB ] [ VIRT MEM : 8.608364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059580 s ] [ CPU TIME: 0.769396 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016594 GB ] [ VIRT MEM : 8.608364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062118 s ] [ CPU TIME: 1.093480 s ] <<<<< ..
Read mo_occ
* mo_label Canonical
* Number of determinants 10485760
* N_int 2
* Dimension of the psi arrays 10485760
Read psi_det
* Number of unique beta determinants 629220
* Number of unique alpha determinants 629015
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.233860 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.164835 s ] [ CPU TIME: 1558.821154 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 2.233963 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.318984 s ] [ CPU TIME: 1578.405998 s ] <<<<< ..
* Number of core MOs 6
* Number of inactive MOs 0
* Number of active MOs 88
Core MOs:
1 2 3 4 5 6
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94
Core, Inactive and Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ RES MEM : 2.233994 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.008002 s ] [ CPU TIME: 1594.669870 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 2.0000000000 12.0000000000
7 1.9890159287 13.9890159287
8 1.9872653982 15.9762813270
9 1.9855888417 17.9618701686
10 1.9807289751 19.9425991438
11 1.9803428217 21.9229419655
12 1.9798063852 23.9027483506
13 1.9756662872 25.8784146378
14 1.9737283060 27.8521429438
15 1.9717418745 29.8238848182
16 1.9683138758 31.7921986940
17 1.9666736333 33.7588723272
18 1.9634001713 35.7222724985
19 1.9532662351 37.6755387337
20 1.9122912109 39.5878299446
21 1.9081531301 41.4959830746
22 0.1029413976 41.5989244722
23 0.0675067748 41.6664312470
24 0.0398487637 41.7062800107
25 0.0257430644 41.7320230751
26 0.0238360221 41.7558590973
27 0.0213668265 41.7772259237
28 0.0185894129 41.7958153366
29 0.0180688541 41.8138841908
30 0.0141409038 41.8280250946
31 0.0129488391 41.8409739337
32 0.0109049805 41.8518789141
33 0.0083886198 41.8602675339
34 0.0083367090 41.8686042429
35 0.0073886096 41.8759928526
36 0.0066557167 41.8826485693
37 0.0062492044 41.8888977737
38 0.0061617235 41.8950594972
39 0.0055922624 41.9006517597
40 0.0052026773 41.9058544370
41 0.0046782226 41.9105326596
42 0.0046767010 41.9152093605
43 0.0044388628 41.9196482234
44 0.0044231824 41.9240714058
45 0.0041855088 41.9282569146
46 0.0041390663 41.9323959808
47 0.0040879312 41.9364839121
48 0.0039396631 41.9404235752
49 0.0039385533 41.9443621285
50 0.0039385100 41.9483006385
51 0.0038814992 41.9521821377
52 0.0035108319 41.9556929696
53 0.0030634250 41.9587563947
54 0.0029421949 41.9616985896
55 0.0024084817 41.9641070713
56 0.0022684926 41.9663755640
57 0.0020335470 41.9684091110
58 0.0020084982 41.9704176092
59 0.0019677065 41.9723853157
60 0.0018117348 41.9741970504
61 0.0017930328 41.9759900832
62 0.0017038056 41.9776938888
63 0.0016259274 41.9793198162
64 0.0014628738 41.9807826900
65 0.0013567757 41.9821394658
66 0.0012720365 41.9834115023
67 0.0012378289 41.9846493312
68 0.0011679467 41.9858172779
69 0.0010593884 41.9868766662
70 0.0010432992 41.9879199654
71 0.0010286017 41.9889485672
72 0.0009738584 41.9899224256
73 0.0008813268 41.9908037524
74 0.0008797961 41.9916835485
75 0.0008417065 41.9925252550
76 0.0008242414 41.9933494963
77 0.0007501642 41.9940996605
78 0.0006184319 41.9947180924
79 0.0006132233 41.9953313157
80 0.0005429967 41.9958743124
81 0.0004640387 41.9963383512
82 0.0004402713 41.9967786225
83 0.0004265516 41.9972051741
84 0.0003924394 41.9975976136
85 0.0003482267 41.9979458403
86 0.0003370572 41.9982828975
87 0.0002716067 41.9985545041
88 0.0002557801 41.9988102842
89 0.0002540003 41.9990642845
90 0.0002418942 41.9993061787
91 0.0002053293 41.9995115080
92 0.0002049926 41.9997165006
93 0.0001521306 41.9998686312
94 0.0001313688 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.136324 s ] [ CPU TIME: 1599.395275 s ] <<<<< ..
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.166629 s ] [ CPU TIME: 1603.249082 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.167475 s ] [ CPU TIME: 1603.356905 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.336903 s ] [ CPU TIME: 1624.875663 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.337585 s ] [ CPU TIME: 1624.963693 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.338219 s ] [ CPU TIME: 1625.043797 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 2.236984 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.433901 s ] [ CPU TIME: 1637.147734 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 2.236988 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.582833 s ] [ CPU TIME: 1656.037940 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 2.237003 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.708912 s ] [ CPU TIME: 1671.999720 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 2.237206 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.845901 s ] [ CPU TIME: 1689.386212 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 2.237206 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.886331 s ] [ CPU TIME: 1694.522267 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 2.237247 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.051951 s ] [ CPU TIME: 1704.928766 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 2.237255 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.175804 s ] [ CPU TIME: 1720.657455 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.237259 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.294026 s ] [ CPU TIME: 1735.675859 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: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.238094 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.448733 s ] [ CPU TIME: 1755.329922 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:01:01