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