Ec/furan/6-31g/furan.natorb.out

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2021-01-02 15:30:56 +01:00
Date: 15/12/2020 01:08:41
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : furan
Task server running : tcp://172.28.1.83:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028101 s ] [ CPU TIME: 0.033311 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031261 s ] [ CPU TIME: 0.033843 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043946 s ] [ CPU TIME: 0.035085 s ] <<<<< ..
* mo_num 53
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017635 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057191 s ] [ CPU TIME: 0.036131 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205531 s ] [ CPU TIME: 7.408546 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.232030 s ] [ CPU TIME: 9.205525 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10481654
* Dimension of the psi arrays 10481654
* N_int 1
Read psi_det
* Number of unique beta determinants 970338
* Number of unique alpha determinants 982000
Read psi_coef 10481654 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.642048 GB ] [ VIRT MEM : 6.611076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.388321 s ] [ CPU TIME: 1388.545005 s ] <<<<< ..
* Number of active MOs 48
* Number of core MOs 5
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5
Active MOs:
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
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
.. >>>>> [ RES MEM : 1.642147 GB ] [ VIRT MEM : 6.611076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.407135 s ] [ CPU TIME: 1389.878851 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 1.9915369807 11.9915369807
7 1.9887530164 13.9802899972
8 1.9861057283 15.9663957255
9 1.9834030984 17.9497988239
10 1.9821746490 19.9319734729
11 1.9819784855 21.9139519583
12 1.9786516965 23.8926036548
13 1.9774347935 25.8700384483
14 1.9758355001 27.8458739484
15 1.9750197646 29.8208937130
16 1.9717971271 31.7926908401
17 1.9452425628 33.7379334029
18 1.9171585410 35.6550919440
19 0.0832459252 35.7383378692
20 0.0524312968 35.7907691660
21 0.0236936793 35.8144628453
22 0.0222513395 35.8367141848
23 0.0167661833 35.8534803681
24 0.0163121799 35.8697925480
25 0.0140792631 35.8838718111
26 0.0136983921 35.8975702032
27 0.0135010782 35.9110712814
28 0.0124794808 35.9235507622
29 0.0107941342 35.9343448964
30 0.0094954586 35.9438403550
31 0.0089435136 35.9527838686
32 0.0052929017 35.9580767703
33 0.0047668196 35.9628435899
34 0.0041722529 35.9670158428
35 0.0038807810 35.9708966238
36 0.0038739635 35.9747705874
37 0.0035199336 35.9782905209
38 0.0032878393 35.9815783602
39 0.0025639989 35.9841423591
40 0.0021653273 35.9863076865
41 0.0021538165 35.9884615030
42 0.0019697575 35.9904312604
43 0.0019223144 35.9923535748
44 0.0017124643 35.9940660391
45 0.0012998635 35.9953659026
46 0.0010679906 35.9964338933
47 0.0008748179 35.9973087111
48 0.0007982420 35.9981069531
49 0.0005391501 35.9986461032
50 0.0005292977 35.9991754009
51 0.0002955328 35.9994709338
52 0.0002893535 35.9997602872
53 0.0002397128 36.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 1.644325 GB ] [ VIRT MEM : 6.685276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.421185 s ] [ CPU TIME: 1390.874365 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 1.644325 GB ] [ VIRT MEM : 6.685276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.422218 s ] [ CPU TIME: 1390.947249 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:01:11