584 lines
30 KiB
Plaintext
584 lines
30 KiB
Plaintext
Master : irene4441
|
|
Slaves : irene6024,irene6021,irene4449,irene6019,irene6023,irene6025,irene6017,irene4443,irene4448,irene4447,irene5032,irene5036,irene5033,irene4584,irene4585,irene5035,irene5037,irene4587,irene5034
|
|
|
|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
|
Warning:
|
|
|
|
Two-electron integrals were not saved to disk in a previous run.
|
|
If the 4-index transformation takes time, you may consider
|
|
killing this job and running
|
|
|
|
qp_run four_idx_transform tetrazine
|
|
|
|
as a single-node job before re-submitting the current job.
|
|
|
|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
|
|
|
Date: 30/07/2021 17:21:58
|
|
===============
|
|
Quantum Package
|
|
===============
|
|
|
|
Git Commit: Merge branch 'master' into dev
|
|
Git Date : Sat Jun 19 00:36:08 2021 +0200
|
|
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
|
|
EZFIO Dir : tetrazine
|
|
|
|
|
|
Task server running : tcp://10.131.2.82:41279
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.015137 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.045387 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 83886080
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.161496 s ] [ CPU TIME: 12.409070 s ] <<<<< ..
|
|
|
|
* mo_num 94
|
|
* N_int 2
|
|
* Dimension of the psi arrays 83886080
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.170828 s ] [ CPU TIME: 13.598340 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.171548 s ] [ CPU TIME: 13.690551 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.018715 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.184886 s ] [ CPU TIME: 15.384054 s ] <<<<< ..
|
|
|
|
Read mo_coef
|
|
Starting slaves
|
|
Read psi_det
|
|
Read psi_coef 83886080 1
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.271034 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 423.094058 s ] [ CPU TIME: 4425.610619 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.271034 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 423.095168 s ] [ CPU TIME: 4425.610937 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.271034 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 423.095862 s ] [ CPU TIME: 4425.611185 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
* Number of unique alpha determinants 2506070
|
|
* Number of unique beta determinants 2506316
|
|
MO map initialized: 9970345
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.789055 GB ] [ VIRT MEM : 40.870941 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.812198 s ] [ CPU TIME: 9324.251757 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.789055 GB ] [ VIRT MEM : 40.870941 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.813852 s ] [ CPU TIME: 9324.467080 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.790085 GB ] [ VIRT MEM : 40.871067 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.819515 s ] [ CPU TIME: 9325.185330 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.790085 GB ] [ VIRT MEM : 40.871067 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.822080 s ] [ CPU TIME: 9325.512002 s ] <<<<< ..
|
|
|
|
AO map initialized : 12753775
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.790138 GB ] [ VIRT MEM : 40.871067 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.827915 s ] [ CPU TIME: 9326.247258 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.790138 GB ] [ VIRT MEM : 40.871078 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.828998 s ] [ CPU TIME: 9326.385366 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.790184 GB ] [ VIRT MEM : 40.871082 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.833920 s ] [ CPU TIME: 9326.997048 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.790184 GB ] [ VIRT MEM : 40.871082 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.835076 s ] [ CPU TIME: 9327.143879 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.790226 GB ] [ VIRT MEM : 40.871082 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.839843 s ] [ CPU TIME: 9327.710098 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.790226 GB ] [ VIRT MEM : 40.871082 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.845160 s ] [ CPU TIME: 9328.347189 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.790226 GB ] [ VIRT MEM : 40.871090 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.846756 s ] [ CPU TIME: 9328.548550 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.790310 GB ] [ VIRT MEM : 40.871090 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.851373 s ] [ CPU TIME: 9329.131253 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.796700 GB ] [ VIRT MEM : 40.937504 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.918429 s ] [ CPU TIME: 9333.544160 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.796822 GB ] [ VIRT MEM : 40.941444 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.928490 s ] [ CPU TIME: 9335.220525 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.798679 GB ] [ VIRT MEM : 49.458714 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.983145 s ] [ CPU TIME: 9349.075603 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.798874 GB ] [ VIRT MEM : 49.458714 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.989311 s ] [ CPU TIME: 9350.651443 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 18.798878 GB ] [ VIRT MEM : 49.458714 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 522.998588 s ] [ CPU TIME: 9353.015081 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
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 73.1072196960449 MB
|
|
Number of AO integrals : 6529765
|
|
cpu time : 291.736284000001 s
|
|
wall time : 2.14071607589722 s ( x 136.279765114450 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 18.889538 GB ] [ VIRT MEM : 49.591690 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 524.964468 s ] [ CPU TIME: 9617.483843 s ] <<<<< ..
|
|
|
|
Buffers : 29.37022 MB / core
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 19.516308 GB ] [ VIRT MEM : 52.305172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 525.008759 s ] [ CPU TIME: 9622.553064 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 19.516308 GB ] [ VIRT MEM : 52.305172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 525.009876 s ] [ CPU TIME: 9622.706091 s ] <<<<< ..
|
|
|
|
Molecular integrals provided:
|
|
Size of MO map 96.9344100952148 MB
|
|
Number of MO integrals: 5156948
|
|
cpu time : 132.373162000000 s
|
|
wall time : 1.06901693344116 s ( x 123.827002041858 )
|
|
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 20.028423 GB ] [ VIRT MEM : 51.912670 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 526.163333 s ] [ CPU TIME: 9766.469324 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 20.028591 GB ] [ VIRT MEM : 51.912670 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 526.164416 s ] [ CPU TIME: 9766.614091 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 20.028591 GB ] [ VIRT MEM : 51.912670 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 526.167312 s ] [ CPU TIME: 9766.982760 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 20.040428 GB ] [ VIRT MEM : 51.968155 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 526.278812 s ] [ CPU TIME: 9780.969462 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 20.040428 GB ] [ VIRT MEM : 51.968155 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 526.279899 s ] [ CPU TIME: 9781.112064 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 20.041161 GB ] [ VIRT MEM : 51.968155 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 526.315545 s ] [ CPU TIME: 9785.674446 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
* Target number of threads for <Psi|H|Psi> 128
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 23.710785 GB ] [ VIRT MEM : 56.206028 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1859.549078 s ] [ CPU TIME: 142454.927802 s ] <<<<< ..
|
|
|
|
* Number of determinants 83886080
|
|
Read psi_det
|
|
Read psi_coef 83886080 1
|
|
* Number of unique alpha determinants 2506070
|
|
* Number of unique beta determinants 2506316
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 22.045307 GB ] [ VIRT MEM : 49.013729 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3285.980864 s ] [ CPU TIME: 272664.422909 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 22.045307 GB ] [ VIRT MEM : 49.013729 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3285.981041 s ] [ CPU TIME: 272664.423080 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 212.8576743830178
|
|
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 22.045315 GB ] [ VIRT MEM : 49.013729 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3285.992088 s ] [ CPU TIME: 272664.423551 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 22.045315 GB ] [ VIRT MEM : 49.013729 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3286.009806 s ] [ CPU TIME: 272664.423852 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 22.045315 GB ] [ VIRT MEM : 49.013763 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3286.027769 s ] [ CPU TIME: 272664.424316 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 26.732956 GB ] [ VIRT MEM : 53.703724 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3289.787981 s ] [ CPU TIME: 272693.252203 s ] <<<<< ..
|
|
|
|
* Number of generators 83885966
|
|
* Target maximum memory (GB) 240
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.170509 GB ] [ VIRT MEM : 57.142700 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3291.940124 s ] [ CPU TIME: 272695.403887 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.794235 GB ] [ VIRT MEM : 57.768192 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3292.664142 s ] [ CPU TIME: 272788.035380 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.794235 GB ] [ VIRT MEM : 57.768192 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3292.665017 s ] [ CPU TIME: 272788.154250 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.794235 GB ] [ VIRT MEM : 57.768192 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3292.665275 s ] [ CPU TIME: 272788.188658 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885966
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 42.044479 GB ] [ VIRT MEM : 69.019684 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3297.750768 s ] [ CPU TIME: 272814.495016 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* Target number of threads for PT2 128
|
|
* PT2 Energy denominator -295.4969845598771
|
|
|
|
.. >>>>> [ RES MEM : 43.627743 GB ] [ VIRT MEM : 70.585934 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3365.995049 s ] [ CPU TIME: 281039.899467 s ] <<<<< ..
|
|
|
|
* Number of generators 83885966
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 43.627743 GB ] [ VIRT MEM : 70.585934 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3367.713714 s ] [ CPU TIME: 281041.618116 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885966
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 84845358
|
|
* Number of fragmented tasks 18285
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 47.78738755293190
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 88
|
|
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
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.002903 GB ] [ VIRT MEM : 98.833721 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3624.485019 s ] [ CPU TIME: 288172.173390 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 65.102844 GB ] [ VIRT MEM : 134.363373 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3631.726184 s ] [ CPU TIME: 289037.650829 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 65.108131 GB ] [ VIRT MEM : 134.363373 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3631.727660 s ] [ CPU TIME: 289037.848836 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 65.110649 GB ] [ VIRT MEM : 134.363373 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3631.728874 s ] [ CPU TIME: 289038.004985 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 65.114677 GB ] [ VIRT MEM : 134.363373 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3631.730205 s ] [ CPU TIME: 289038.176493 s ] <<<<< ..
|
|
|
|
3 -295.561897 0.410E-02 0.487943 0.206E-01 0.008977 0.779E-03 633.1825
|
|
4 -295.560006 0.344E-02 0.475545 0.194E-01 0.008679 0.616E-03 699.1655
|
|
5 -295.556716 0.437E-02 0.451804 0.293E-01 0.008212 0.683E-03 773.1721
|
|
6 -295.557009 0.354E-02 0.455346 0.239E-01 0.008228 0.550E-03 844.4006
|
|
7 -295.556879 0.296E-02 0.456819 0.201E-01 0.008170 0.465E-03 920.8812
|
|
8 -295.556337 0.261E-02 0.451862 0.180E-01 0.008114 0.404E-03 984.9243
|
|
9 -295.557299 0.250E-02 0.457163 0.167E-01 0.008280 0.394E-03 1039.4065
|
|
10 -295.558691 0.265E-02 0.467265 0.182E-01 0.008481 0.408E-03 1069.4227
|
|
11 -295.559151 0.243E-02 0.468794 0.165E-01 0.008591 0.384E-03 1077.6209
|
|
12 -295.559294 0.222E-02 0.470023 0.151E-01 0.008602 0.350E-03 1135.8011
|
|
13 -295.559232 0.204E-02 0.469196 0.139E-01 0.008597 0.322E-03 1142.6058
|
|
14 -295.559079 0.189E-02 0.468579 0.128E-01 0.008564 0.299E-03 1224.7422
|
|
15 -295.559466 0.180E-02 0.472663 0.126E-01 0.008597 0.280E-03 1233.2583
|
|
16 -295.558972 0.176E-02 0.468486 0.125E-01 0.008536 0.269E-03 1235.5745
|
|
17 -295.558603 0.169E-02 0.465608 0.121E-01 0.008485 0.257E-03 1268.7420
|
|
18 -295.558471 0.160E-02 0.464746 0.115E-01 0.008464 0.243E-03 1299.7715
|
|
19 -295.558768 0.154E-02 0.466588 0.110E-01 0.008513 0.235E-03 1376.1195
|
|
20 -295.558573 0.147E-02 0.464752 0.106E-01 0.008496 0.224E-03 1424.9290
|
|
22 -295.558599 0.135E-02 0.465651 0.978E-02 0.008489 0.204E-03 1431.6620
|
|
24 -295.558279 0.133E-02 0.463533 0.970E-02 0.008442 0.199E-03 1474.3553
|
|
26 -295.558784 0.128E-02 0.467056 0.932E-02 0.008520 0.191E-03 1526.9914
|
|
28 -295.559027 0.120E-02 0.468732 0.874E-02 0.008554 0.179E-03 1578.2092
|
|
29 -295.559253 0.118E-02 0.470360 0.859E-02 0.008586 0.176E-03 1596.7330
|
|
30 -295.559386 0.115E-02 0.471034 0.833E-02 0.008609 0.171E-03 1636.6471
|
|
31 -295.559382 0.111E-02 0.471170 0.805E-02 0.008607 0.166E-03 1651.5339
|
|
32 -295.559374 0.107E-02 0.470997 0.780E-02 0.008607 0.160E-03 1727.6927
|
|
34 -295.559319 0.105E-02 0.471035 0.766E-02 0.008591 0.155E-03 1741.8426
|
|
35 -295.559347 0.102E-02 0.471400 0.744E-02 0.008592 0.150E-03 1792.4559
|
|
38 -295.559607 0.947E-03 0.473448 0.694E-02 0.008625 0.140E-03 1831.4710
|
|
41 -295.560029 0.913E-03 0.476075 0.664E-02 0.008692 0.136E-03 1853.6053
|
|
42 -295.559928 0.897E-03 0.475464 0.651E-02 0.008676 0.133E-03 1885.2674
|
|
43 -295.559957 0.876E-03 0.475846 0.637E-02 0.008676 0.130E-03 1928.9259
|
|
44 -295.559890 0.859E-03 0.475337 0.624E-02 0.008668 0.127E-03 1942.1622
|
|
47 -295.559834 0.807E-03 0.475118 0.588E-02 0.008657 0.120E-03 1969.7392
|
|
48 -295.559784 0.791E-03 0.474645 0.577E-02 0.008651 0.117E-03 1992.2187
|
|
49 -295.559704 0.779E-03 0.474110 0.568E-02 0.008639 0.115E-03 2023.9621
|
|
50 -295.559899 0.788E-03 0.475416 0.572E-02 0.008668 0.117E-03 2026.8525
|
|
52 -295.559831 0.759E-03 0.474976 0.550E-02 0.008657 0.113E-03 2053.6654
|
|
53 -295.559689 0.758E-03 0.473706 0.555E-02 0.008640 0.112E-03 2071.5961
|
|
56 -295.559765 0.745E-03 0.474609 0.550E-02 0.008645 0.108E-03 2085.5290
|
|
59 -295.559690 0.710E-03 0.474113 0.526E-02 0.008632 0.103E-03 2088.3049
|
|
60 -295.559672 0.699E-03 0.473860 0.517E-02 0.008632 0.102E-03 2124.7261
|
|
61 -295.559601 0.691E-03 0.473365 0.511E-02 0.008621 0.101E-03 2141.7853
|
|
64 -295.559248 0.696E-03 0.470773 0.517E-02 0.008572 0.101E-03 2163.8869
|
|
67 -295.559103 0.681E-03 0.469738 0.506E-02 0.008553 0.980E-04 2170.1663
|
|
68 -295.559045 0.674E-03 0.469442 0.499E-02 0.008543 0.971E-04 2210.6978
|
|
74 -295.558801 0.647E-03 0.467302 0.481E-02 0.008514 0.930E-04 2220.7144
|
|
75 -295.558847 0.640E-03 0.467636 0.475E-02 0.008521 0.920E-04 2248.4772
|
|
76 -295.558740 0.641E-03 0.466908 0.475E-02 0.008505 0.922E-04 2259.5331
|
|
78 -295.558677 0.632E-03 0.466526 0.467E-02 0.008495 0.911E-04 2278.1351
|
|
80 -295.558576 0.621E-03 0.465910 0.458E-02 0.008478 0.898E-04 2294.3863
|
|
82 -295.558661 0.609E-03 0.466276 0.448E-02 0.008495 0.884E-04 2326.6444
|
|
84 -295.558617 0.598E-03 0.465988 0.439E-02 0.008487 0.868E-04 2330.1485
|
|
85 -295.558563 0.593E-03 0.465599 0.436E-02 0.008480 0.861E-04 2341.0135
|
|
86 -295.558597 0.587E-03 0.465856 0.432E-02 0.008484 0.852E-04 2391.5987
|
|
89 -295.558652 0.577E-03 0.466142 0.425E-02 0.008494 0.837E-04 2401.6675
|
|
91 -295.558639 0.580E-03 0.466106 0.429E-02 0.008491 0.834E-04 2429.7971
|
|
94 -295.558724 0.569E-03 0.466829 0.422E-02 0.008500 0.818E-04 2453.7780
|
|
95 -295.558831 0.573E-03 0.467736 0.427E-02 0.008514 0.820E-04 2483.5269
|
|
97 -295.558708 0.568E-03 0.466827 0.423E-02 0.008497 0.813E-04 2533.7717
|
|
105 -295.558815 0.545E-03 0.467503 0.400E-02 0.008514 0.796E-04 2535.5786
|
|
110 -295.558718 0.527E-03 0.466810 0.387E-02 0.008500 0.771E-04 2561.1545
|
|
115 -295.558832 0.517E-03 0.467393 0.377E-02 0.008521 0.760E-04 2604.6331
|
|
120 -295.558811 0.509E-03 0.467425 0.373E-02 0.008515 0.746E-04 2606.6007
|
|
122 -295.558708 0.508E-03 0.466895 0.371E-02 0.008497 0.748E-04 2608.5267
|
|
124 -295.558767 0.504E-03 0.467446 0.368E-02 0.008503 0.742E-04 2634.5639
|
|
126 -295.558818 0.509E-03 0.467744 0.372E-02 0.008511 0.748E-04 2673.7059
|
|
132 -295.558594 0.504E-03 0.466203 0.367E-02 0.008478 0.741E-04 2704.5657
|
|
133 -295.558584 0.500E-03 0.466037 0.364E-02 0.008478 0.735E-04 2720.7696
|
|
138 -295.558643 0.488E-03 0.466523 0.355E-02 0.008485 0.717E-04 2727.0259
|
|
139 -295.558591 0.487E-03 0.466109 0.355E-02 0.008478 0.715E-04 2757.1177
|
|
143 -295.558636 0.478E-03 0.466339 0.348E-02 0.008486 0.700E-04 2762.7105
|
|
144 -295.558607 0.475E-03 0.466123 0.347E-02 0.008481 0.697E-04 2768.9685
|
|
147 -295.558484 0.472E-03 0.465245 0.344E-02 0.008464 0.693E-04 2770.2507
|
|
149 -295.558533 0.474E-03 0.465489 0.344E-02 0.008474 0.696E-04 2791.4999
|
|
150 -295.558472 0.474E-03 0.465119 0.344E-02 0.008464 0.699E-04 2802.1787
|
|
152 -295.558534 0.473E-03 0.465516 0.342E-02 0.008473 0.697E-04 2822.0977
|
|
154 -295.558536 0.466E-03 0.465581 0.338E-02 0.008473 0.687E-04 2838.2751
|
|
155 -295.558467 0.469E-03 0.465016 0.341E-02 0.008464 0.689E-04 2871.7533
|
|
157 -295.558493 0.464E-03 0.465195 0.338E-02 0.008467 0.682E-04 2947.7381
|
|
170 -295.558555 0.448E-03 0.465709 0.325E-02 0.008474 0.659E-04 2975.9691
|
|
174 -295.558595 0.445E-03 0.466005 0.321E-02 0.008479 0.656E-04 2988.1587
|
|
176 -295.558527 0.445E-03 0.465571 0.321E-02 0.008468 0.657E-04 2991.4627
|
|
177 -295.558542 0.443E-03 0.465644 0.319E-02 0.008471 0.654E-04 3009.6264
|
|
181 -295.558641 0.437E-03 0.466456 0.315E-02 0.008483 0.645E-04 3035.4023
|
|
187 -295.558558 0.432E-03 0.465704 0.311E-02 0.008474 0.639E-04 3155.1011
|
|
210 -295.558574 0.398E-03 0.465854 0.285E-02 0.008475 0.593E-04 3157.1581
|
|
213 -295.558580 0.397E-03 0.465855 0.285E-02 0.008477 0.591E-04 3168.8403
|
|
216 -295.558503 0.395E-03 0.465289 0.283E-02 0.008466 0.588E-04 3265.8880
|
|
234 -295.558514 0.384E-03 0.465412 0.275E-02 0.008467 0.569E-04 3300.0176
|
|
245 -295.558595 0.374E-03 0.465839 0.267E-02 0.008481 0.555E-04 3358.4768
|
|
254 -295.558592 0.365E-03 0.465841 0.261E-02 0.008480 0.541E-04 3385.0627
|
|
258 -295.558679 0.369E-03 0.466259 0.262E-02 0.008496 0.548E-04 3391.5906
|
|
263 -295.558673 0.363E-03 0.466195 0.259E-02 0.008495 0.538E-04 3407.6706
|
|
266 -295.558654 0.359E-03 0.466119 0.256E-02 0.008492 0.535E-04 3438.5427
|
|
270 -295.558684 0.356E-03 0.466340 0.254E-02 0.008496 0.528E-04 3459.8831
|
|
277 -295.558663 0.349E-03 0.466197 0.248E-02 0.008493 0.518E-04 3489.7442
|
|
289 -295.558620 0.341E-03 0.465908 0.242E-02 0.008486 0.508E-04 3508.2368
|
|
291 -295.558596 0.339E-03 0.465714 0.241E-02 0.008483 0.505E-04 3540.0318
|
|
299 -295.558561 0.335E-03 0.465443 0.239E-02 0.008479 0.499E-04 3545.5432
|
|
302 -295.558597 0.335E-03 0.465701 0.239E-02 0.008484 0.497E-04 3552.5105
|
|
304 -295.558566 0.333E-03 0.465480 0.238E-02 0.008479 0.495E-04 3584.0555
|
|
311 -295.558538 0.326E-03 0.465272 0.233E-02 0.008475 0.485E-04 3591.0755
|
|
314 -295.558548 0.324E-03 0.465345 0.231E-02 0.008477 0.482E-04 3599.0582
|
|
316 -295.558552 0.323E-03 0.465380 0.230E-02 0.008477 0.480E-04 3600.6517
|
|
317 -295.558543 0.322E-03 0.465297 0.229E-02 0.008476 0.478E-04 3607.0745
|
|
324 -295.558515 0.321E-03 0.465029 0.228E-02 0.008473 0.478E-04 3618.9165
|
|
328 -295.558536 0.318E-03 0.465153 0.226E-02 0.008477 0.474E-04 3625.3773
|
|
330 -295.558528 0.318E-03 0.465130 0.226E-02 0.008475 0.474E-04 3638.4674
|
|
331 -295.558524 0.317E-03 0.465107 0.225E-02 0.008475 0.473E-04 3641.1301
|
|
332 -295.558546 0.317E-03 0.465274 0.225E-02 0.008477 0.472E-04 3659.9653
|
|
339 -295.558529 0.314E-03 0.465204 0.224E-02 0.008474 0.467E-04 3696.5918
|
|
347 -295.558519 0.308E-03 0.465110 0.219E-02 0.008473 0.459E-04 3705.3768
|
|
349 -295.558520 0.307E-03 0.465141 0.219E-02 0.008473 0.457E-04 3714.2123
|
|
350 -295.558512 0.306E-03 0.465065 0.218E-02 0.008472 0.456E-04 3885.8191
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
8.458956057007779E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 48.774887 GB ] [ VIRT MEM : 75.719200 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7586.558496 s ] [ CPU TIME: 733885.734219 s ] <<<<< ..
|
|
|
|
* Number of generators 83885966
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 48.774895 GB ] [ VIRT MEM : 75.719200 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7589.240543 s ] [ CPU TIME: 733888.416318 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885966
|
|
* pt2_n_tasks_max 870
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 48.776543 GB ] [ VIRT MEM : 75.719200 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7634.208007 s ] [ CPU TIME: 738801.186214 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 48.776543 GB ] [ VIRT MEM : 75.719200 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7634.216750 s ] [ CPU TIME: 738802.302956 s ] <<<<< ..
|
|
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -295.49698456
|
|
# PT2 -0.06143619 0.00029548
|
|
# rPT2 -0.06092087 0.00029300
|
|
#
|
|
# E+PT2 -295.55842075 0.00029548
|
|
# E+rPT2 -295.55790543 0.00029300
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 5.675783395562686E-003
|
|
E = -295.496984559877
|
|
Variance = 0.464421429517865 +/- 2.080909225781636E-003
|
|
PT norm = 9.197258318111859E-002 +/- 2.410700958708995E-004
|
|
PT2 = -6.143619254021591E-002 +/- 2.954750408079677E-004
|
|
rPT2 = -6.092086561502354E-002 +/- 2.929965954819331E-004
|
|
E+PT2 = -295.558420752417 +/- 2.954750408079677E-004
|
|
E+rPT2 = -295.557905425492 +/- 2.929965954819331E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 48.776608 GB ] [ VIRT MEM : 75.719200 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7634.228359 s ] [ CPU TIME: 738803.778342 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 212.857674383018
|
|
Ven = -1115.84891471613
|
|
Vee = 312.235233576464
|
|
Vecp = 0.000000000000000E+000
|
|
T = 295.259022196768
|
|
|
|
|
|
Wall time: 2:11:11
|
|
|