302 lines
13 KiB
Plaintext
302 lines
13 KiB
Plaintext
|
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
|
||
|
|
|