Date: 21/12/2020 00:15:14 =============== 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 : pyrrole.restart Task server running : tcp://172.28.1.111:41279 * mo_num 95 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043922 s ] [ CPU TIME: 2.906944 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.061950 s ] [ CPU TIME: 4.058849 s ] <<<<< .. * N_int 2 MO map initialized: 10399080 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064869 s ] [ CPU TIME: 4.248518 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087031 s ] [ CPU TIME: 5.702169 s ] <<<<< .. AO map initialized : 12753775 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011349 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.107389 s ] [ CPU TIME: 7.059641 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.114102 s ] [ CPU TIME: 7.508661 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011417 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118982 s ] [ CPU TIME: 7.810099 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.123109 s ] [ CPU TIME: 8.052118 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011642 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.127404 s ] [ CPU TIME: 8.336925 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011642 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.128579 s ] [ CPU TIME: 8.417232 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013115 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.246916 s ] [ CPU TIME: 15.969583 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.250211 s ] [ CPU TIME: 16.185983 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.255506 s ] [ CPU TIME: 16.533818 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013290 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.258285 s ] [ CPU TIME: 16.716281 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.121457 0.331670 C 6.000000 0.000000 -1.121457 0.331670 C 6.000000 0.000000 0.712108 -0.981660 C 6.000000 0.000000 -0.712108 -0.981660 N 7.000000 0.000000 0.000000 1.116217 H 1.000000 0.000000 0.000000 2.118071 H 1.000000 0.000000 2.104265 0.766408 H 1.000000 0.000000 -2.104265 0.766408 H 1.000000 0.000000 1.358539 -1.840675 H 1.000000 0.000000 -1.358539 -1.840675 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 79.6760711669922 MB Number of AO integrals : 6724568 cpu time : 254.071360000000 s wall time : 4.08476090431213 s ( x 62.1998119233334 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.100163 GB ] [ VIRT MEM : 5.156242 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.237381 s ] [ CPU TIME: 262.920822 s ] <<<<< .. Buffers : 29.57607 MB / core 6.000000 % in 4.01779580116272 s 116.606620788574 MB Molecular integrals provided: Size of MO map 116.629337310791 MB Number of MO integrals: 6093852 cpu time : 319.176887000000 s wall time : 5.07874202728271 s ( x 62.8456584889328 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.708225 GB ] [ VIRT MEM : 5.832413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.318740 s ] [ CPU TIME: 583.535856 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.708439 GB ] [ VIRT MEM : 5.832413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.335470 s ] [ CPU TIME: 584.721651 s ] <<<<< .. * Number of determinants 41942656 * Dimension of the psi arrays 41942656 Read psi_coef 41942656 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.332153 GB ] [ VIRT MEM : 6.457420 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.107040 s ] [ CPU TIME: 1683.156452 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.332153 GB ] [ VIRT MEM : 6.457420 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.107694 s ] [ CPU TIME: 1683.156907 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 3.831966 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.412353 s ] [ CPU TIME: 6136.404589 s ] <<<<< .. .. >>>>> [ RES MEM : 3.832039 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.471758 s ] [ CPU TIME: 6138.582959 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 3.832039 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.472552 s ] [ CPU TIME: 6138.634143 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 5.080837 GB ] [ VIRT MEM : 10.207432 GB ] <<<<< .. .. >>>>> [ WALL TIME: 427.560133 s ] [ CPU TIME: 6287.339114 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< .. .. >>>>> [ WALL TIME: 427.562411 s ] [ CPU TIME: 6287.485332 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< .. .. >>>>> [ WALL TIME: 427.587595 s ] [ CPU TIME: 6289.269675 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< .. .. >>>>> [ WALL TIME: 427.589452 s ] [ CPU TIME: 6289.401885 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< .. .. >>>>> [ WALL TIME: 427.594349 s ] [ CPU TIME: 6289.749081 s ] <<<<< .. .. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< .. .. >>>>> [ WALL TIME: 427.616280 s ] [ CPU TIME: 6291.302702 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 3017310 * Number of unique alpha determinants 3003410 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 12.321838 GB ] [ VIRT MEM : 19.952057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 459.611168 s ] [ CPU TIME: 6866.396258 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 12.321838 GB ] [ VIRT MEM : 19.952057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 459.645682 s ] [ CPU TIME: 6868.841102 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 459.704589 s ] [ CPU TIME: 6872.912285 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 459.705481 s ] [ CPU TIME: 6872.975726 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 459.741200 s ] [ CPU TIME: 6874.242317 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 459.754814 s ] [ CPU TIME: 6875.206113 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16685.064546 s ] [ CPU TIME: 1101389.650465 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16685.110674 s ] [ CPU TIME: 1101389.651654 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16685.147702 s ] [ CPU TIME: 1101389.652831 s ] <<<<< .. .. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16685.147984 s ] [ CPU TIME: 1101389.653053 s ] <<<<< .. * Nuclear repulsion energy 161.2755758544908 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16685.197694 s ] [ CPU TIME: 1101389.654517 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16687.520533 s ] [ CPU TIME: 1101417.550807 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16687.533050 s ] [ CPU TIME: 1101417.551620 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16687.583984 s ] [ CPU TIME: 1101417.553088 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 17.732265 GB ] [ VIRT MEM : 28.389095 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16688.552599 s ] [ CPU TIME: 1101418.494537 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16689.719105 s ] [ CPU TIME: 1101502.208850 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16689.790242 s ] [ CPU TIME: 1101507.248710 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16689.840162 s ] [ CPU TIME: 1101510.784864 s ] <<<<< .. .. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16689.840476 s ] [ CPU TIME: 1101510.808384 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41942656 * Number of threads for diagonalization 72 * Memory(Gb) 64.53821736201644 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -209.4798478639 0.005592 0.321E-10 2 -209.4798478640 0.005592 0.116E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 43.667717 GB ] [ VIRT MEM : 76.858788 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49042.757992 s ] [ CPU TIME: 3281393.167704 s ] <<<<< .. .. >>>>> [ RES MEM : 17.730522 GB ] [ VIRT MEM : 28.421268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49045.070072 s ] [ CPU TIME: 3281399.743087 s ] <<<<< .. * Energy of state 1 -209.4798478640137 * S^2 of state 1 0.5592125713135434E-02 * Saved determinants 41942656 -------------------------------------------------------------------------------- .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 16.169174 GB ] [ VIRT MEM : 26.859776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49576.816848 s ] [ CPU TIME: 3287478.676409 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 16.169174 GB ] [ VIRT MEM : 26.859776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49576.886896 s ] [ CPU TIME: 3287478.677549 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49596.826802 s ] [ CPU TIME: 3287913.677207 s ] <<<<< .. .. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49597.268334 s ] [ CPU TIME: 3287927.540318 s ] <<<<< .. * Number of generators 41928230 .. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49597.358507 s ] [ CPU TIME: 3287927.630201 s ] <<<<< .. * Number of selectors 41928230 * Number of comb teeth 100 * Number of core MOs 5 * pt2_n_tasks_max 638 * PT2 Energy denominator -209.4798478640137 .. >>>>> [ RES MEM : 25.370613 GB ] [ VIRT MEM : 31.771267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49626.474777 s ] [ CPU TIME: 3289129.111523 s ] <<<<< .. * Number of generators 41928230 .. >>>>> [ RES MEM : 25.370613 GB ] [ VIRT MEM : 31.771267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49626.565881 s ] [ CPU TIME: 3289129.202349 s ] <<<<< .. * Number of selectors 41928230 * Number of comb teeth 100 * pt2_n_tasks_max 638 * Number of tasks 42390812 * Number of fragmented tasks 9313 * Number of threads for PT2 72 * Memory (Gb) 24.89886647500098 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= * Number of virtual MOs 0 * Number of active MOs 90 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 91 92 93 94 95 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 41.614929 GB ] [ VIRT MEM : 48.042015 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49766.632467 s ] [ CPU TIME: 3290565.020288 s ] <<<<< .. 3 -209.5425504046 0.243E-02 0.4908713027 0.0082421068 3714.3020 4 -209.5432929903 0.176E-02 0.4995937795 0.0082889855 4467.8231 5 -209.5429330611 0.136E-02 0.4963365023 0.0082504098 5139.3967 6 -209.5435632773 0.141E-02 0.5036613885 0.0083008992 5821.1010 7 -209.5434572470 0.111E-02 0.5029039915 0.0082829440 6377.6180 8 -209.5433938337 0.961E-03 0.5019261192 0.0082863062 7047.9020 9 -209.5431726506 0.926E-03 0.4988398373 0.0082818084 7701.7940 10 -209.5428865379 0.866E-03 0.4954930856 0.0082654135 7918.2226 11 -209.5430428737 0.788E-03 0.4975274884 0.0082779189 7942.1968 12 -209.5431542485 0.727E-03 0.4984650039 0.0082905340 8349.1057 13 -209.5432806290 0.714E-03 0.5004254537 0.0082943715 8552.0198 14 -209.5434260763 0.677E-03 0.5005806025 0.0083288777 9042.0376 15 -209.5438769388 0.682E-03 0.5048860118 0.0083775884 9359.1453 16 -209.5438490677 0.637E-03 0.5045659343 0.0083770029 9446.5613 17 -209.5440730961 0.603E-03 0.5060856194 0.0084103981 9777.8220 19 -209.5439803194 0.542E-03 0.5054404644 0.0083969663 10211.3361 20 -209.5441149238 0.507E-03 0.5072714670 0.0084052674 10707.7959 21 -209.5439986595 0.496E-03 0.5062306172 0.0083910410 11123.7979 23 -209.5436852465 0.499E-03 0.5030427810 0.0083596935 11350.3921 25 -209.5434326566 0.482E-03 0.5004533670 0.0083353802 11422.4180 26 -209.5435033022 0.468E-03 0.5011133528 0.0083427967 11535.6521 27 -209.5435365054 0.451E-03 0.5015558027 0.0083437940 11993.1285 28 -209.5434503361 0.443E-03 0.5004476835 0.0083385914 12380.4701 29 -209.5435726817 0.421E-03 0.5014048306 0.0083543776 12651.6470 30 -209.5436703577 0.418E-03 0.5024930359 0.0083627109 13011.1036 31 -209.5438003392 0.417E-03 0.5040893323 0.0083726587 13122.7623 32 -209.5438392740 0.405E-03 0.5044058432 0.0083778393 13430.6290 33 -209.5439091708 0.399E-03 0.5051178467 0.0083851546 13602.3992 34 -209.5439297708 0.385E-03 0.5053066135 0.0083873810 13922.4643 35 -209.5439242731 0.374E-03 0.5050643919 0.0083891836 14180.3389 36 -209.5439507397 0.364E-03 0.5053003929 0.0083920844 14213.8612 37 -209.5439676238 0.354E-03 0.5052725846 0.0083968148 14310.4840 38 -209.5439791169 0.345E-03 0.5053272594 0.0083986172 14661.1214 39 -209.5439999802 0.334E-03 0.5054577324 0.0084008160 14734.6352 41 -209.5440379559 0.316E-03 0.5057896182 0.0084063074 14948.4213 42 -209.5440175138 0.309E-03 0.5056050933 0.0084035541 15233.0210 43 -209.5439586594 0.307E-03 0.5050739544 0.0083961762 15462.6536 44 -209.5439436106 0.304E-03 0.5047960276 0.0083970871 15774.7791 45 -209.5439037458 0.295E-03 0.5043866190 0.0083933472 16054.7830 46 -209.5439765547 0.298E-03 0.5052015215 0.0084001141 16059.0117 48 -209.5439135129 0.285E-03 0.5046784763 0.0083912995 16366.6251 50 -209.5439361136 0.276E-03 0.5049949903 0.0083925014 16391.3903 51 -209.5438939720 0.267E-03 0.5046576835 0.0083870507 16776.2052 53 -209.5438481837 0.259E-03 0.5043131327 0.0083812737 16930.8431 55 -209.5437734692 0.237E-03 0.5035893262 0.0083735039 16976.0841 56 -209.5437543536 0.234E-03 0.5033560504 0.0083722992 16989.8390 58 -209.5437441037 0.225E-03 0.5031048316 0.0083736798 17179.3733 60 -209.5437070894 0.221E-03 0.5026401640 0.0083709798 17236.0680 61 -209.5437168846 0.217E-03 0.5028746253 0.0083700028 17321.9762 62 -209.5437443353 0.212E-03 0.5030391784 0.0083741430 17461.2050 63 -209.5437269874 0.209E-03 0.5028773288 0.0083720035 17631.1710 65 -209.5437313239 0.203E-03 0.5029880762 0.0083712228 17664.8731 67 -209.5437249850 0.201E-03 0.5030070556 0.0083692182 17712.9632 68 -209.5437367416 0.199E-03 0.5031907640 0.0083694361 17815.7652 69 -209.5437810547 0.201E-03 0.5035715005 0.0083748529 17970.7322 71 -209.5437645795 0.199E-03 0.5033045602 0.0083749428 18093.7304 72 -209.5437401908 0.198E-03 0.5030156627 0.0083732064 18105.5770 73 -209.5437590285 0.196E-03 0.5032017400 0.0083749227 18186.2419 74 -209.5438088558 0.193E-03 0.5036589303 0.0083801327 18379.8081 75 -209.5438210093 0.191E-03 0.5037655308 0.0083819816 18397.4523 76 -209.5438026103 0.189E-03 0.5035402419 0.0083806871 18454.2511 77 -209.5437854620 0.188E-03 0.5033726911 0.0083790723 18640.6589 78 -209.5437959975 0.186E-03 0.5034848353 0.0083801065 18757.9100 80 -209.5436863497 0.188E-03 0.5023475634 0.0083702918 18914.7570 81 -209.5437201788 0.189E-03 0.5027492444 0.0083729623 18961.8300 82 -209.5436994832 0.187E-03 0.5025482463 0.0083706559 19045.4800 83 -209.5437093090 0.185E-03 0.5026466524 0.0083716198 19082.7766 84 -209.5437529052 0.188E-03 0.5030494667 0.0083764687 19225.4684 85 -209.5437374665 0.187E-03 0.5029113277 0.0083746419 19246.9431 86 -209.5438014439 0.193E-03 0.5036426005 0.0083804990 19592.8220 89 -209.5437821591 0.190E-03 0.5035104210 0.0083778311 19628.5229 91 -209.5437651206 0.186E-03 0.5032848806 0.0083767487 19774.3534 92 -209.5437831971 0.185E-03 0.5034751648 0.0083785561 19841.6428 93 -209.5438134533 0.185E-03 0.5037785013 0.0083813760 20035.3910 96 -209.5438118458 0.180E-03 0.5037591788 0.0083810983 20103.7534 97 -209.5437961134 0.179E-03 0.5035953259 0.0083794303 20260.7242 100 -209.5438428646 0.176E-03 0.5040800322 0.0083846082 20341.1446 101 -209.5438353579 0.175E-03 0.5040548972 0.0083832630 20359.1970 103 -209.5437896447 0.170E-03 0.5035730332 0.0083790160 20473.7043 104 -209.5437720424 0.169E-03 0.5033692943 0.0083775438 20627.7280 105 -209.5437737459 0.167E-03 0.5033805426 0.0083778443 20776.8280 107 -209.5437531450 0.166E-03 0.5032516747 0.0083745183 20815.6800 109 -209.5437315773 0.164E-03 0.5030556371 0.0083722580 20883.1212 110 -209.5437132122 0.163E-03 0.5028411106 0.0083709768 20944.6730 111 -209.5437143360 0.162E-03 0.5028552723 0.0083709384 21149.9703 113 -209.5437604158 0.164E-03 0.5033725976 0.0083751024 21188.3264 114 -209.5437613093 0.162E-03 0.5033469878 0.0083756853 21314.8720 115 -209.5437347976 0.163E-03 0.5030786071 0.0083730173 21372.2710 117 -209.5436958187 0.161E-03 0.5026816754 0.0083690145 21401.5172 118 -209.5436927845 0.160E-03 0.5026101684 0.0083692527 21478.8283 120 -209.5436902930 0.158E-03 0.5025779856 0.0083691706 21667.9692 121 -209.5436832776 0.156E-03 0.5025119746 0.0083684909 21689.5251 122 -209.5436796345 0.155E-03 0.5024833641 0.0083679441 21723.0079 123 -209.5436788238 0.154E-03 0.5024596633 0.0083680009 21840.1042 124 -209.5436479546 0.156E-03 0.5021314981 0.0083651883 21974.2391 125 -209.5436443886 0.154E-03 0.5020771794 0.0083650029 22093.4643 126 -209.5436425109 0.153E-03 0.5020626603 0.0083648403 22211.5982 127 -209.5436717795 0.155E-03 0.5024383465 0.0083663987 22277.4290 128 -209.5436578351 0.154E-03 0.5023004277 0.0083649894 22394.2500 131 -209.5436518332 0.151E-03 0.5022998600 0.0083635643 22515.8321 134 -209.5436307863 0.148E-03 0.5021141110 0.0083608694 22605.5710 135 -209.5436463959 0.146E-03 0.5023110510 0.0083619292 22660.1211 136 -209.5436484290 0.145E-03 0.5023710414 0.0083617556 22871.7673 138 -209.5436583763 0.143E-03 0.5024499468 0.0083630561 22954.9803 139 -209.5436686770 0.143E-03 0.5025533569 0.0083640248 22972.5191 140 -209.5436636695 0.142E-03 0.5024889079 0.0083636043 23000.3504 141 -209.5436678598 0.141E-03 0.5025034372 0.0083642931 23101.9194 142 -209.5436521712 0.141E-03 0.5023453280 0.0083626996 23181.3610 143 -209.5436568551 0.140E-03 0.5023730702 0.0083634477 23319.2372 144 -209.5436811112 0.138E-03 0.5025860538 0.0083663986 23438.8920 147 -209.5436799808 0.136E-03 0.5026260693 0.0083656339 23540.2800 148 -209.5436820912 0.135E-03 0.5026340623 0.0083658861 23607.6664 149 -209.5436753531 0.134E-03 0.5025556447 0.0083652559 23654.9421 150 -209.5436598446 0.134E-03 0.5024137766 0.0083634647 23677.1431 151 -209.5436599987 0.133E-03 0.5024442302 0.0083632047 23763.4662 152 -209.5436445399 0.131E-03 0.5023196669 0.0083614340 23887.6562 153 -209.5436472605 0.130E-03 0.5023241535 0.0083620964 23958.0904 154 -209.5436408275 0.130E-03 0.5022583839 0.0083613833 24065.3920 155 -209.5436447742 0.129E-03 0.5023056121 0.0083617211 24188.3954 156 -209.5436572934 0.129E-03 0.5024218855 0.0083630861 24221.6388 157 -209.5436513435 0.128E-03 0.5023585048 0.0083626338 24314.2631 158 -209.5436680612 0.128E-03 0.5025469678 0.0083640433 24321.1984 159 -209.5436801593 0.129E-03 0.5026252345 0.0083657186 24460.3210 160 -209.5436718062 0.129E-03 0.5025232418 0.0083651262 24538.7712 162 -209.5436903291 0.128E-03 0.5027135444 0.0083671196 24670.5066 163 -209.5436873757 0.127E-03 0.5026702519 0.0083669112 24727.3583 164 -209.5436796719 0.127E-03 0.5025810422 0.0083662537 24841.5940 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 32.037231 GB ] [ VIRT MEM : 35.877750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74624.732056 s ] [ CPU TIME: 5020182.864053 s ] <<<<< .. * Number of generators 41928230 .. >>>>> [ RES MEM : 32.037231 GB ] [ VIRT MEM : 35.877750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74624.820218 s ] [ CPU TIME: 5020182.951053 s ] <<<<< .. * Number of selectors 41928230 * 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 0.9113936897035957 Summary at N_det = 41942656 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.47984786 # PT2 -0.06384306 0.00012637 # rPT2 -0.06331333 0.00012532 # # E+PT2 -209.54369093 0.00012637 # E+rPT2 -209.54316119 0.00012532 # ============ ============================= N_det = 41942656 N_states = 1 * State 1 < S^2 > = 5.592125713135434E-003 E = -209.479847864014 Variance = 0.502735245398374 PT norm = 9.147068778264018E-002 PT2 = -6.384306424815525E-002 rPT2 = -6.331332879801900E-002 E+PT2 = -209.543690928262 +/- 1.263730525318195E-004 E+rPT2 = -209.543161192812 +/- 1.253244768305057E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 32.039558 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74646.518916 s ] [ CPU TIME: 5021330.956106 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 = 161.275575854491 Ven = -810.220909810105 Vee = 230.190313903212 Vecp = 0.000000000000000E+000 T = 209.275172188388 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 32.039837 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75053.127795 s ] [ CPU TIME: 5050472.975395 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 32.039845 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75053.157055 s ] [ CPU TIME: 5050475.040067 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 32.039856 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75053.200197 s ] [ CPU TIME: 5050478.087204 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 32.039867 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75053.426869 s ] [ CPU TIME: 5050493.726785 s ] <<<<< .. * Number of unique beta determinants 4667430 * Number of unique alpha determinants 4658374 .. >>>>> [ RES MEM : 46.122581 GB ] [ VIRT MEM : 55.657406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146728.362824 s ] [ CPU TIME: 9874136.372660 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83864880 * Number of threads for diagonalization 72 * Memory(Gb) 125.0103217028081 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -209.4798398222 0.005594 0.871E-03 2 -209.4871696835 0.006940 0.144E-03