Ec/furan/cc-pvdz/furan.restart.nofci.out
2020-11-28 21:55:44 +01:00

643 lines
35 KiB
Plaintext

Date: 27/11/2020 11:24:47
===============
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.restart
Task server running : tcp://172.28.1.105:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041016 s ] [ CPU TIME: 3.458912 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043110 s ] [ CPU TIME: 3.575277 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058781 s ] [ CPU TIME: 4.470371 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100224 s ] [ CPU TIME: 6.896128 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119073 s ] [ CPU TIME: 7.964084 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122542 s ] [ CPU TIME: 8.173022 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127116 s ] [ CPU TIME: 8.428389 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130625 s ] [ CPU TIME: 8.627159 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020016 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134222 s ] [ CPU TIME: 8.849713 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020016 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135383 s ] [ CPU TIME: 8.923627 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021481 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.242564 s ] [ CPU TIME: 14.217183 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021618 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246372 s ] [ CPU TIME: 14.459557 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021645 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.251043 s ] [ CPU TIME: 14.757447 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021656 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.254064 s ] [ CPU TIME: 14.949518 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 64.4195499420166 MB
Number of AO integrals : 5464954
cpu time : 228.226933000000 s
wall time : 3.69166088104248 s ( x 61.8222909292664 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.097691 GB ] [ VIRT MEM : 5.202553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.862754 s ] [ CPU TIME: 237.495659 s ] <<<<< ..
Buffers : 25.31765 MB / core
4.210526 % in 2.68689894676208 s 4.75382995605469 MB
94.73684 % in 4.23577499389648 s 123.188030242920 MB
Molecular integrals provided:
Size of MO map 122.674114227295 MB
Number of MO integrals: 6375173
cpu time : 318.292252000000 s
wall time : 4.88122892379761 s ( x 65.2074010395661 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.817348 GB ] [ VIRT MEM : 5.994259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.921755 s ] [ CPU TIME: 569.165328 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.817348 GB ] [ VIRT MEM : 5.994259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.931945 s ] [ CPU TIME: 569.166272 s ] <<<<< ..
* Number of determinants 41919613
* Dimension of the psi arrays 41919613
Read psi_coef 41919613 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.438454 GB ] [ VIRT MEM : 6.619267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.042297 s ] [ CPU TIME: 1503.318889 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.438454 GB ] [ VIRT MEM : 6.619267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.042943 s ] [ CPU TIME: 1503.319352 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.936794 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.768814 s ] [ CPU TIME: 5140.801466 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.936966 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.925261 s ] [ CPU TIME: 5150.922361 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.936966 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.926092 s ] [ CPU TIME: 5150.981233 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.183083 GB ] [ VIRT MEM : 10.367813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.017934 s ] [ CPU TIME: 5375.210184 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.021413 s ] [ CPU TIME: 5375.432704 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.022232 s ] [ CPU TIME: 5375.490653 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.023497 s ] [ CPU TIME: 5375.579630 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.024326 s ] [ CPU TIME: 5375.638033 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.039255 s ] [ CPU TIME: 5376.680919 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3100701
* Number of unique alpha determinants 3138402
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.433132 GB ] [ VIRT MEM : 20.124676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.852670 s ] [ CPU TIME: 5938.063595 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.433132 GB ] [ VIRT MEM : 20.124676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.853889 s ] [ CPU TIME: 5938.150632 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.437840 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.908786 s ] [ CPU TIME: 5941.968565 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.437840 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.909591 s ] [ CPU TIME: 5942.025243 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.438072 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.913510 s ] [ CPU TIME: 5942.302492 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.438072 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.926462 s ] [ CPU TIME: 5943.216483 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.217369 s ] [ CPU TIME: 1121099.774030 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.250431 s ] [ CPU TIME: 1121099.775238 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.321432 s ] [ CPU TIME: 1121099.776489 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.321704 s ] [ CPU TIME: 1121099.776700 s ] <<<<< ..
* Nuclear repulsion energy 161.1082298389516
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.369483 s ] [ CPU TIME: 1121099.778272 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16913.809086 s ] [ CPU TIME: 1121141.662661 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16913.833528 s ] [ CPU TIME: 1121141.663451 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16913.888646 s ] [ CPU TIME: 1121141.664694 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.545380 GB ] [ VIRT MEM : 28.646179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16914.855473 s ] [ CPU TIME: 1121142.605409 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.019800 s ] [ CPU TIME: 1121223.384305 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.057355 s ] [ CPU TIME: 1121226.044820 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.072350 s ] [ CPU TIME: 1121227.107573 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.073490 s ] [ CPU TIME: 1121227.188574 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41919613
* Number of threads for diagonalization 72
* Memory(Gb) 64.86538222059608
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.3053983822 0.005385 0.604E-10
2 -229.3053983824 0.005385 0.203E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.465809 GB ] [ VIRT MEM : 77.089996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49294.614230 s ] [ CPU TIME: 3310566.691945 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.542820 GB ] [ VIRT MEM : 28.678356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49296.870372 s ] [ CPU TIME: 3310574.597201 s ] <<<<< ..
* Energy of state 1 -229.3053983824009
* S^2 of state 1 0.5384533727503459E-02
* Saved determinants 41919613
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 15.983261 GB ] [ VIRT MEM : 27.117348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49788.014154 s ] [ CPU TIME: 3315619.129910 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 15.983261 GB ] [ VIRT MEM : 27.117348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49788.043603 s ] [ CPU TIME: 3315619.160020 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49808.293130 s ] [ CPU TIME: 3316067.223349 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49808.295972 s ] [ CPU TIME: 3316067.427714 s ] <<<<< ..
* Number of generators 41898310
.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49808.386839 s ] [ CPU TIME: 3316073.954015 s ] <<<<< ..
* Number of selectors 41898310
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3053983824009
.. >>>>> [ RES MEM : 25.343914 GB ] [ VIRT MEM : 31.918858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49836.864906 s ] [ CPU TIME: 3317276.019835 s ] <<<<< ..
* Number of generators 41898310
.. >>>>> [ RES MEM : 25.343914 GB ] [ VIRT MEM : 31.918858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49836.951587 s ] [ CPU TIME: 3317276.106259 s ] <<<<< ..
* Number of selectors 41898310
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42358543
* Number of fragmented tasks 8832
* Number of threads for PT2 72
* Memory (Gb) 22.30611666180193
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 85
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
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 40.288963 GB ] [ VIRT MEM : 46.922520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49978.185107 s ] [ CPU TIME: 3318684.841482 s ] <<<<< ..
3 -229.3721040386 0.355E-02 0.5610687264 0.0082750870 3763.0638
4 -229.3707874515 0.251E-02 0.5438780037 0.0081950467 4413.5613
5 -229.3713311025 0.190E-02 0.5479190738 0.0082759093 5132.6952
6 -229.3715276577 0.158E-02 0.5509509739 0.0082737906 5839.8262
7 -229.3710208216 0.141E-02 0.5467719913 0.0082080779 6324.9708
8 -229.3709613746 0.116E-02 0.5461341931 0.0082045352 6974.1793
9 -229.3703281466 0.118E-02 0.5391088928 0.0081477001 7541.4590
10 -229.3700119322 0.112E-02 0.5364457854 0.0081074661 7913.3159
12 -229.3698499534 0.939E-03 0.5353585149 0.0080801939 8227.3772
13 -229.3698710441 0.862E-03 0.5343939882 0.0080970777 8397.3200
14 -229.3699150415 0.798E-03 0.5341591549 0.0081134276 8765.3476
15 -229.3696400651 0.793E-03 0.5308041304 0.0080915780 9077.5750
16 -229.3696514342 0.712E-03 0.5311109732 0.0080855454 9228.5883
17 -229.3697346306 0.673E-03 0.5315739419 0.0080998757 9323.9032
18 -229.3699001329 0.634E-03 0.5328075698 0.0081239969 9518.8264
19 -229.3698355287 0.603E-03 0.5323613747 0.0081139299 10011.7917
20 -229.3697600404 0.567E-03 0.5311948115 0.0081139419 10468.3468
21 -229.3697816414 0.539E-03 0.5310512184 0.0081216157 10758.6147
23 -229.3699009550 0.520E-03 0.5320098067 0.0081357739 10937.4523
24 -229.3698943328 0.498E-03 0.5322519163 0.0081305325 11026.4182
25 -229.3698783283 0.456E-03 0.5319230345 0.0081317732 11128.8062
26 -229.3699944108 0.454E-03 0.5331373017 0.0081440649 11366.3571
27 -229.3699769176 0.437E-03 0.5324324674 0.0081498840 11735.6729
28 -229.3699450592 0.423E-03 0.5319281454 0.0081487933 12162.6689
29 -229.3698468786 0.399E-03 0.5306902463 0.0081426503 12375.6281
30 -229.3698939364 0.388E-03 0.5309643937 0.0081498140 12688.2240
31 -229.3698247205 0.382E-03 0.5300252886 0.0081468911 12850.7019
32 -229.3698216764 0.369E-03 0.5300425264 0.0081455538 13151.6775
33 -229.3697569284 0.359E-03 0.5293099112 0.0081396322 13258.6721
34 -229.3696627983 0.361E-03 0.5281692879 0.0081326860 13593.2539
35 -229.3696497958 0.350E-03 0.5278344939 0.0081338472 13703.1840
36 -229.3696272944 0.341E-03 0.5275447247 0.0081317179 14000.6781
38 -229.3695430091 0.336E-03 0.5267938489 0.0081212442 14306.8632
41 -229.3696122914 0.316E-03 0.5274146684 0.0081281792 14536.8309
42 -229.3695473189 0.315E-03 0.5269542596 0.0081191147 14825.4030
43 -229.3695656106 0.308E-03 0.5271849393 0.0081200003 15071.7880
44 -229.3695422619 0.302E-03 0.5270142086 0.0081165629 15416.6512
46 -229.3696173805 0.295E-03 0.5277743624 0.0081242241 15492.0823
47 -229.3695967220 0.290E-03 0.5275348508 0.0081226891 15519.0122
48 -229.3696021011 0.280E-03 0.5275277293 0.0081240066 15835.7896
50 -229.3695939573 0.268E-03 0.5272395434 0.0081258330 15925.9771
51 -229.3695904853 0.263E-03 0.5272087739 0.0081263853 16012.5980
52 -229.3695946225 0.259E-03 0.5272973616 0.0081257403 16105.6309
53 -229.3695831772 0.254E-03 0.5272439373 0.0081237077 16167.9610
54 -229.3695719815 0.249E-03 0.5271428473 0.0081223281 16295.4958
55 -229.3696129830 0.247E-03 0.5275145018 0.0081270718 16425.0043
56 -229.3695975464 0.243E-03 0.5273969775 0.0081246752 16456.8970
58 -229.3695481981 0.234E-03 0.5270596798 0.0081171772 16579.1833
59 -229.3695205437 0.232E-03 0.5267365923 0.0081147746 16585.0668
60 -229.3694889992 0.230E-03 0.5263699700 0.0081120459 16632.0147
61 -229.3695026310 0.226E-03 0.5264959572 0.0081139001 16707.4880
62 -229.3694989603 0.223E-03 0.5264639012 0.0081134590 16821.0669
63 -229.3695643142 0.229E-03 0.5270735124 0.0081205357 17004.8774
67 -229.3695171123 0.226E-03 0.5268863477 0.0081122588 17025.9389
68 -229.3695035846 0.223E-03 0.5267770600 0.0081106426 17120.3330
69 -229.3695322250 0.222E-03 0.5270892557 0.0081134591 17251.4591
70 -229.3695180597 0.219E-03 0.5269332071 0.0081123394 17337.1802
71 -229.3694822306 0.217E-03 0.5265927791 0.0081082291 17389.2340
72 -229.3694609720 0.215E-03 0.5263483528 0.0081063731 17401.3873
73 -229.3694665677 0.212E-03 0.5263688447 0.0081070982 17488.6279
74 -229.3695392840 0.222E-03 0.5273664445 0.0081116473 17608.8423
75 -229.3695641445 0.220E-03 0.5276024796 0.0081145862 17757.5376
77 -229.3696306249 0.219E-03 0.5281776991 0.0081228744 17849.4530
78 -229.3696185394 0.217E-03 0.5279940564 0.0081225073 17983.1878
80 -229.3695689950 0.214E-03 0.5274661837 0.0081175616 18145.8609
81 -229.3695898477 0.213E-03 0.5276630639 0.0081197231 18150.1747
82 -229.3695723440 0.211E-03 0.5274694853 0.0081180354 18248.4192
83 -229.3695563286 0.209E-03 0.5272701632 0.0081166594 18307.2031
84 -229.3695727213 0.207E-03 0.5274531212 0.0081183357 18411.3173
85 -229.3695494467 0.205E-03 0.5272178610 0.0081154325 18466.6298
86 -229.3695601421 0.203E-03 0.5273326770 0.0081162966 18554.5368
87 -229.3695914315 0.203E-03 0.5276102117 0.0081198165 18659.4322
89 -229.3696251350 0.201E-03 0.5279800769 0.0081228830 18746.3178
90 -229.3696100681 0.196E-03 0.5278300742 0.0081213665 18773.0427
91 -229.3696210781 0.195E-03 0.5279647360 0.0081224508 19010.3259
93 -229.3696210871 0.191E-03 0.5280130971 0.0081214586 19078.2813
94 -229.3696129076 0.189E-03 0.5278824528 0.0081212921 19090.0883
95 -229.3695733041 0.187E-03 0.5274547236 0.0081171836 19093.8152
96 -229.3695639185 0.185E-03 0.5273643794 0.0081162238 19226.6555
97 -229.3695508331 0.184E-03 0.5272264548 0.0081149117 19339.9954
98 -229.3695369426 0.183E-03 0.5270778908 0.0081136795 19376.0497
100 -229.3695460743 0.180E-03 0.5271279307 0.0081152010 19467.1798
101 -229.3695671057 0.179E-03 0.5273421260 0.0081173919 19498.1894
103 -229.3695070532 0.177E-03 0.5267442178 0.0081115992 19653.3830
104 -229.3694819204 0.177E-03 0.5264726627 0.0081093499 19781.3881
105 -229.3694878435 0.175E-03 0.5265082438 0.0081100580 19900.4368
107 -229.3694823772 0.169E-03 0.5264436188 0.0081098827 19988.1530
110 -229.3695120121 0.167E-03 0.5267490749 0.0081126669 20065.5638
111 -229.3695029726 0.165E-03 0.5266910684 0.0081115086 20182.0962
112 -229.3695111766 0.164E-03 0.5268336414 0.0081117490 20195.2690
113 -229.3695121703 0.162E-03 0.5268508978 0.0081118106 20276.0724
114 -229.3695186179 0.161E-03 0.5268889592 0.0081128389 20406.0146
115 -229.3695162438 0.159E-03 0.5268550432 0.0081127871 20439.5039
116 -229.3694964687 0.159E-03 0.5266656678 0.0081105653 20441.4319
117 -229.3694855984 0.158E-03 0.5265593888 0.0081095193 20465.1540
118 -229.3694703115 0.158E-03 0.5263851466 0.0081081956 20501.0286
119 -229.3694476619 0.158E-03 0.5261525406 0.0081059559 20535.7599
120 -229.3694486549 0.157E-03 0.5261612798 0.0081060115 20659.2229
121 -229.3694672491 0.155E-03 0.5263379733 0.0081081475 20678.5013
122 -229.3694498919 0.155E-03 0.5261037303 0.0081072279 20720.2955
123 -229.3694727350 0.155E-03 0.5263457143 0.0081094760 20887.6368
124 -229.3694670146 0.154E-03 0.5262556684 0.0081092432 21087.4032
126 -229.3694489235 0.152E-03 0.5260232277 0.0081081043 21263.6867
128 -229.3694466173 0.151E-03 0.5260213085 0.0081074163 21341.4360
129 -229.3694583170 0.147E-03 0.5261130899 0.0081091309 21366.3623
131 -229.3694716776 0.145E-03 0.5263409932 0.0081094983 21436.5491
132 -229.3694862401 0.145E-03 0.5264740297 0.0081110009 21474.8234
133 -229.3695091058 0.146E-03 0.5267392108 0.0081128333 21538.3231
134 -229.3695108397 0.144E-03 0.5267285705 0.0081133069 21712.5128
137 -229.3695214480 0.144E-03 0.5268601046 0.0081143870 21830.9548
138 -229.3695269339 0.143E-03 0.5269178108 0.0081148935 21928.5323
139 -229.3695497398 0.144E-03 0.5271380641 0.0081172463 22015.0899
142 -229.3695346598 0.142E-03 0.5269688650 0.0081158250 22041.6899
143 -229.3695149962 0.143E-03 0.5267743040 0.0081137575 22202.5920
144 -229.3695074190 0.142E-03 0.5267003978 0.0081129148 22223.5836
145 -229.3695278117 0.142E-03 0.5269958536 0.0081139753 22245.3490
146 -229.3695411727 0.142E-03 0.5271904558 0.0081147002 22323.7975
147 -229.3695277325 0.141E-03 0.5270306554 0.0081135577 22395.3638
148 -229.3695213335 0.141E-03 0.5269513419 0.0081130849 22434.4621
149 -229.3695049246 0.141E-03 0.5267685610 0.0081115666 22526.6302
151 -229.3695023726 0.140E-03 0.5267656747 0.0081110205 22617.5823
152 -229.3694962211 0.139E-03 0.5266854808 0.0081106666 22734.8711
153 -229.3694853427 0.137E-03 0.5265719436 0.0081096275 22827.7819
154 -229.3694828153 0.136E-03 0.5265671591 0.0081091865 22864.6590
155 -229.3694711302 0.135E-03 0.5264683815 0.0081077375 23016.1923
156 -229.3694726951 0.135E-03 0.5264973016 0.0081077564 23046.4630
157 -229.3694552153 0.135E-03 0.5263026987 0.0081061044 23103.0971
158 -229.3694595986 0.134E-03 0.5263459354 0.0081065335 23197.4842
159 -229.3694595275 0.134E-03 0.5264068134 0.0081058912 23211.0709
160 -229.3694456298 0.134E-03 0.5262789559 0.0081042726 23290.9170
162 -229.3694312538 0.133E-03 0.5260903639 0.0081034438 23361.3181
163 -229.3694198422 0.133E-03 0.5259614034 0.0081024772 23470.6119
165 -229.3694046626 0.132E-03 0.5257769287 0.0081012335 23568.1867
167 -229.3693990099 0.130E-03 0.5256876584 0.0081010065 23597.6099
168 -229.3693936583 0.133E-03 0.5255890289 0.0081010467 23698.5900
169 -229.3693764204 0.133E-03 0.5254146193 0.0080993186 23730.9990
170 -229.3693669268 0.133E-03 0.5253236704 0.0080982579 23836.3423
171 -229.3693524102 0.133E-03 0.5251843997 0.0080966530 23948.3429
172 -229.3693479735 0.132E-03 0.5251318041 0.0080962527 24034.6929
173 -229.3693555380 0.131E-03 0.5252261781 0.0080967864 24055.7169
174 -229.3693502743 0.131E-03 0.5251400336 0.0080966742 24179.8678
175 -229.3693389116 0.130E-03 0.5250080000 0.0080956837 24230.9180
176 -229.3693543154 0.131E-03 0.5251663248 0.0080972278 24254.6096
177 -229.3693576371 0.130E-03 0.5252201024 0.0080972983 24307.7379
179 -229.3693545955 0.129E-03 0.5252306316 0.0080963896 24354.7520
180 -229.3693479888 0.128E-03 0.5251703094 0.0080955886 24377.1419
181 -229.3693477050 0.128E-03 0.5251522323 0.0080956909 24465.4623
182 -229.3693595708 0.127E-03 0.5252639257 0.0080969754 24580.2981
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 39.906113 GB ] [ VIRT MEM : 50.702576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74575.257710 s ] [ CPU TIME: 5030165.581860 s ] <<<<< ..
* Number of generators 41898310
.. >>>>> [ RES MEM : 39.906113 GB ] [ VIRT MEM : 50.702576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74575.344310 s ] [ CPU TIME: 5030165.668195 s ] <<<<< ..
* Number of selectors 41898310
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9125370598966134
Summary at N_det = 41919613
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.30539838
# PT2 -0.06397211 0.00012591
# rPT2 -0.06345821 0.00012490
#
# E+PT2 -229.36937049 0.00012591
# E+rPT2 -229.36885660 0.00012490
# ============ =============================
N_det = 41919613
N_states = 1
* State 1
< S^2 > = 5.384533727503459E-003
E = -229.305398382401
Variance = 0.525384756667587
PT norm = 8.998958366666490E-002
PT2 = -6.397210598159384E-002
rPT2 = -6.345821342629830E-002
E+PT2 = -229.369370488382 +/- 1.259070024824984E-004
E+rPT2 = -229.368856595827 +/- 1.248955824230439E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 39.909504 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74598.119459 s ] [ CPU TIME: 5031312.480284 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 = 161.108229838952
Ven = -858.044612715070
Vee = 238.540401033635
Vecp = 0.000000000000000E+000
T = 229.090583460083
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 39.909725 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75012.724403 s ] [ CPU TIME: 5061082.514436 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 39.909725 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75012.751536 s ] [ CPU TIME: 5061084.430522 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 39.910210 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75012.800158 s ] [ CPU TIME: 5061087.867887 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 39.910210 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75012.918769 s ] [ CPU TIME: 5061096.244653 s ] <<<<< ..
* Number of unique beta determinants 4598811
* Number of unique alpha determinants 4621052