From a1ffc5f27e4ed5f520f72a072c5a6e6db3c50b07 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 31 Jul 2021 03:41:00 +0200 Subject: [PATCH] Tetrazine output --- output/tetrazine.nofci4.out | 583 ++++++++++++++++++++++++++++++++++++ 1 file changed, 583 insertions(+) create mode 100644 output/tetrazine.nofci4.out diff --git a/output/tetrazine.nofci4.out b/output/tetrazine.nofci4.out new file mode 100644 index 0000000..c41ad09 --- /dev/null +++ b/output/tetrazine.nofci4.out @@ -0,0 +1,583 @@ +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 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 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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 +