Date: 05/12/2020 15:03:19 =============== 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 : pyridine.localized Task server running : tcp://172.28.0.40:41279 * mo_num 109 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010876 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032058 s ] [ CPU TIME: 2.171461 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010876 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.053097 s ] [ CPU TIME: 3.536146 s ] <<<<< .. * N_int 2 MO map initialized: 17973010 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055995 s ] [ CPU TIME: 3.725128 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.057857 s ] [ CPU TIME: 3.846430 s ] <<<<< .. AO map initialized : 22247785 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080973 s ] [ CPU TIME: 5.338439 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.093057 s ] [ CPU TIME: 6.139063 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011532 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.098903 s ] [ CPU TIME: 6.478614 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011578 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.121121 s ] [ CPU TIME: 7.965050 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011757 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.171258 s ] [ CPU TIME: 11.486924 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011757 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.172506 s ] [ CPU TIME: 11.575942 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013233 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.328727 s ] [ CPU TIME: 20.577912 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.346599 s ] [ CPU TIME: 21.773412 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013393 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.358648 s ] [ CPU TIME: 22.590760 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013405 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.371029 s ] [ CPU TIME: 23.440784 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.409999 C 6.000000 0.000000 1.193268 -0.698884 C 6.000000 0.000000 -1.193268 -0.698884 C 6.000000 0.000000 1.139840 0.691474 C 6.000000 0.000000 -1.139840 0.691474 N 7.000000 0.000000 0.000000 1.390566 H 1.000000 0.000000 0.000000 -2.490528 H 1.000000 0.000000 2.147235 -1.204542 H 1.000000 0.000000 -2.147235 -1.204542 H 1.000000 0.000000 2.053520 1.271833 H 1.000000 0.000000 -2.053520 1.271833 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 137.213602066040 MB Number of AO integrals : 11653582 cpu time : 411.929651000000 s wall time : 6.63149213790894 s ( x 62.1171890780362 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.148781 GB ] [ VIRT MEM : 5.218880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.878886 s ] [ CPU TIME: 427.154277 s ] <<<<< .. Buffers : 44.88361 MB / core 13.04348 % in 4.66967821121216 s 191.486778259277 MB Molecular integrals provided: Size of MO map 194.548511505127 MB Number of MO integrals: 10182838 cpu time : 404.181533000000 s wall time : 6.88084697723389 s ( x 58.7400845182698 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.804100 GB ] [ VIRT MEM : 5.936237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.698840 s ] [ CPU TIME: 828.663067 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.804100 GB ] [ VIRT MEM : 5.936237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.716064 s ] [ CPU TIME: 829.881727 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 83886080 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.428963 GB ] [ VIRT MEM : 6.561729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.197731 s ] [ CPU TIME: 841.588085 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.428963 GB ] [ VIRT MEM : 6.561729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.198432 s ] [ CPU TIME: 841.588543 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 3.929039 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.562194 s ] [ CPU TIME: 844.943712 s ] <<<<< .. .. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.650383 s ] [ CPU TIME: 849.745432 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.651191 s ] [ CPU TIME: 849.803402 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 11.562714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.652251 s ] [ CPU TIME: 849.875435 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.654587 s ] [ CPU TIME: 850.040019 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.655383 s ] [ CPU TIME: 850.096926 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.672411 s ] [ CPU TIME: 851.303498 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.673186 s ] [ CPU TIME: 851.358882 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 5.100754 GB ] [ VIRT MEM : 13.468994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.325023 s ] [ CPU TIME: 890.636045 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 5.100754 GB ] [ VIRT MEM : 13.468994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.349819 s ] [ CPU TIME: 891.362963 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 5.103691 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.374160 s ] [ CPU TIME: 892.967751 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 5.103691 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.375280 s ] [ CPU TIME: 893.046516 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 5.103928 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.394151 s ] [ CPU TIME: 893.911167 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 5.103928 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.396197 s ] [ CPU TIME: 894.054685 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.408137 s ] [ CPU TIME: 894.892981 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.408948 s ] [ CPU TIME: 894.950191 s ] <<<<< .. .. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.422395 s ] [ CPU TIME: 895.889575 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.423175 s ] [ CPU TIME: 895.944634 s ] <<<<< .. .. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.423531 s ] [ CPU TIME: 895.969941 s ] <<<<< .. * Nuclear repulsion energy 206.5219774047318 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.431973 s ] [ CPU TIME: 896.559562 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.405348 s ] [ CPU TIME: 912.093490 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.405994 s ] [ CPU TIME: 912.093973 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.417325 s ] [ CPU TIME: 912.095102 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 9.792431 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.433750 s ] [ CPU TIME: 912.132101 s ] <<<<< .. * Energy of state 1 -246.7147189407605 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 23.227398 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.942063 s ] [ CPU TIME: 929.057962 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 23.227398 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.942961 s ] [ CPU TIME: 929.122351 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.943982 s ] [ CPU TIME: 929.195419 s ] <<<<< .. .. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.944356 s ] [ CPU TIME: 929.222638 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.944746 s ] [ CPU TIME: 929.250324 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.7147189407605 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 103 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 9.793991 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.245307 s ] [ CPU TIME: 947.261352 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 9.793648 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.009605 s ] [ CPU TIME: 960.179748 s ] <<<<< .. .. >>>>> [ RES MEM : 9.793648 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.046355 s ] [ CPU TIME: 991.088696 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.793682 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.152824 s ] [ CPU TIME: 993.470958 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.7870142308307779E-03 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.71471894 # PT2 -0.71182603 0.00000000 # rPT2 -0.59228055 0.00000000 # # E+PT2 -247.42654497 0.00000000 # E+rPT2 -247.30699949 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -246.714718940761 Variance = 2.60336066484540 PT norm = 0.449265268639654 PT2 = -0.711826026067926 rPT2 = -0.592280546128269 E+PT2 = -247.426544966828 +/- 0.000000000000000E+000 E+rPT2 = -247.306999486889 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 9.793682 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.154876 s ] [ CPU TIME: 993.616088 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 = 206.521977404732 Ven = -988.596123083592 Vee = 288.721985976723 Vecp = 0.000000000000000E+000 T = 246.637440761377 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.212638 s ] [ CPU TIME: 997.656107 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.226337 s ] [ CPU TIME: 998.621068 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.234141 s ] [ CPU TIME: 999.167118 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 9.793957 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.275213 s ] [ CPU TIME: 1046.708209 s ] <<<<< .. * Energy of state 1 -246.7459814980835 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.794132 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.894848 s ] [ CPU TIME: 1068.093683 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 9.794132 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.895229 s ] [ CPU TIME: 1068.121681 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.7459814980835 .. >>>>> [ RES MEM : 13.231544 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.598829 s ] [ CPU TIME: 1099.611993 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 13.231544 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.599113 s ] [ CPU TIME: 1099.612225 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 5 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6464452855288983E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -247.4170300295 0.00 2.4971535945 0.1874869713 0.4784 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.231720 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.990753 s ] [ CPU TIME: 1147.029415 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 13.231720 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.991047 s ] [ CPU TIME: 1147.029657 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5168144324304304E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.74598150 # PT2 -0.67104853 0.00000000 # rPT2 -0.56509970 0.00000000 # # E+PT2 -247.41703003 0.00000000 # E+rPT2 -247.31108120 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -246.745981498083 Variance = 2.49715359452625 PT norm = 0.432997657385317 PT2 = -0.671048531424469 rPT2 = -0.565099700158543 E+PT2 = -247.417030029508 +/- 0.000000000000000E+000 E+rPT2 = -247.311081198242 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.640635935951 Vee = 288.677638755429 Vecp = 0.000000000000000E+000 T = 246.695038277707 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5923 -247.39594147 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.231728 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.289832 s ] [ CPU TIME: 1200.326026 s ] <<<<< .. * Energy of state 1 -246.7803139469607 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 10 * Number of unique alpha determinants 10 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.876583 s ] [ CPU TIME: 1218.100523 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.876979 s ] [ CPU TIME: 1218.128805 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.7803139469607 .. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.519256 s ] [ CPU TIME: 1247.183959 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.519539 s ] [ CPU TIME: 1247.184191 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6518604978919029E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -247.4128765522 0.00 2.3864023369 0.1748917614 0.9000 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.748983 s ] [ CPU TIME: 1297.222352 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.749268 s ] [ CPU TIME: 1297.222588 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1079138413991778 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.78031395 # PT2 -0.63256261 0.00000000 # rPT2 -0.53840075 0.00000000 # # E+PT2 -247.41287655 0.00000000 # E+rPT2 -247.31871470 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -246.780313946961 Variance = 2.38640233689894 PT norm = 0.418200623389914 PT2 = -0.632562605237659 rPT2 = -0.538400749769408 E+PT2 = -247.412876552198 +/- 0.000000000000000E+000 E+rPT2 = -247.318714696730 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.684107632441 Vee = 288.630939786001 Vecp = 0.000000000000000E+000 T = 246.750876494747 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5651 -247.47264889 -0.5923 -247.43505664 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.055524 s ] [ CPU TIME: 1351.200732 s ] <<<<< .. * Energy of state 1 -246.8087822744137 * S^2 of state 1 0.000000000000000 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 20 * Number of unique alpha determinants 20 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.654727 s ] [ CPU TIME: 1373.188948 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.655063 s ] [ CPU TIME: 1373.213027 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.8087822744137 .. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.266984 s ] [ CPU TIME: 1401.867630 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.267281 s ] [ CPU TIME: 1401.867877 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 20 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6626909226179123E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 19 -247.4107470773 0.00 2.2950212164 0.1650658625 0.5350 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.232254 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.671760 s ] [ CPU TIME: 1453.728958 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 13.232254 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.672048 s ] [ CPU TIME: 1453.729196 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1533691551171734 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.80878227 # PT2 -0.60196480 0.00000000 # rPT2 -0.51667878 0.00000000 # # E+PT2 -247.41074708 0.00000000 # E+rPT2 -247.32546105 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -246.808782274414 Variance = 2.29502121642070 PT norm = 0.406282983282157 PT2 = -0.601964802931269 rPT2 = -0.516678775255821 E+PT2 = -247.410747077345 +/- 0.000000000000000E+000 E+rPT2 = -247.325461049670 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.681132208461 Vee = 288.573782432776 Vecp = 0.000000000000000E+000 T = 246.776590096540 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5384 -247.48592977 -0.5651 -247.47857874 -0.5923 -247.45224788 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.233929 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.923126 s ] [ CPU TIME: 1518.589479 s ] <<<<< .. * Energy of state 1 -246.8394840129949 * S^2 of state 1 0.5951895071286510E-02 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 34 * Number of unique alpha determinants 35 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102.575034 s ] [ CPU TIME: 1547.373499 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102.575417 s ] [ CPU TIME: 1547.401179 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.8394840129949 .. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 105.238395 s ] [ CPU TIME: 1583.375169 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 105.238691 s ] [ CPU TIME: 1583.375413 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6843517720699310E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 39 -247.4126702351 0.00 2.2214251034 0.1547836219 0.6768 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.234100 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 114.713966 s ] [ CPU TIME: 1659.460850 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 13.234100 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 114.714252 s ] [ CPU TIME: 1659.461088 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2002703929759493 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.83948401 # PT2 -0.57318622 0.00000000 # rPT2 -0.49635812 0.00000000 # # E+PT2 -247.41267024 0.00000000 # E+rPT2 -247.33584213 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 5.951895071286510E-003 E = -246.839484012995 Variance = 2.22142510337836 PT norm = 0.393425497241903 PT2 = -0.573186222121855 rPT2 = -0.496358115288025 E+PT2 = -247.412670235117 +/- 0.000000000000000E+000 E+rPT2 = -247.335842128283 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.662861125468 Vee = 288.503248157051 Vecp = 0.000000000000000E+000 T = 246.798151550690 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5167 -247.58941325 -0.5384 -247.53677425 -0.5651 -247.50936424 -0.5923 -247.48002217 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.234879 GB ] [ VIRT MEM : 36.681946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 120.963112 s ] [ CPU TIME: 1736.617869 s ] <<<<< .. * Energy of state 1 -246.8793574554087 * S^2 of state 1 0.8524197507572608E-02 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 46 * Number of unique alpha determinants 45 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.586978 s ] [ CPU TIME: 1764.950997 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.587359 s ] [ CPU TIME: 1764.978891 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.8793574554087 .. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125.237919 s ] [ CPU TIME: 1801.256098 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125.238204 s ] [ CPU TIME: 1801.256330 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 80 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7276734709739685E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 70 -247.4009932301 0.752E-02 2.0960051102 0.1367929874 1.0783 76 -247.4128857630 0.00 2.1214222205 0.1408750353 1.1571 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.236851 GB ] [ VIRT MEM : 36.689941 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.330430 s ] [ CPU TIME: 1915.162895 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 13.236851 GB ] [ VIRT MEM : 36.689941 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.330731 s ] [ CPU TIME: 1915.163146 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2598405673851218 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.87935746 # PT2 -0.53352831 0.00000000 # rPT2 -0.46764833 0.00000000 # # E+PT2 -247.41288576 0.00000000 # E+rPT2 -247.34700579 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 8.524197507572608E-003 E = -246.879357455409 Variance = 2.12142222053910 PT norm = 0.375333232335858 PT2 = -0.533528307640734 rPT2 = -0.467648332319287 E+PT2 = -247.412885763049 +/- 0.000000000000000E+000 E+rPT2 = -247.347005787728 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.683217618512 Vee = 288.442606246377 Vecp = 0.000000000000000E+000 T = 246.839276511995 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4964 -247.52884857 -0.5167 -247.55133069 -0.5384 -247.53837052 -0.5651 -247.52137816 -0.5923 -247.49807945 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.237614 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.620432 s ] [ CPU TIME: 1981.650125 s ] <<<<< .. * Energy of state 1 -246.9191428762994 * S^2 of state 1 0.9392805569886947E-02 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 92 * Number of unique alpha determinants 92 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 142.236608 s ] [ CPU TIME: 2009.840069 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 142.237003 s ] [ CPU TIME: 2009.868691 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.9191428762994 .. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.890183 s ] [ CPU TIME: 2046.159986 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.890468 s ] [ CPU TIME: 2046.160219 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 160 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8143168687820435E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 17 -247.3957548737 0.193E-01 1.9838951103 0.1217485800 1.0000 154 -247.4117746315 0.00 2.0045871902 0.1274081873 1.8711 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.238289 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155.538218 s ] [ CPU TIME: 2213.265950 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 13.238289 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155.538516 s ] [ CPU TIME: 2213.266197 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3182283282708769 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.91914288 # PT2 -0.49263176 0.00000000 # rPT2 -0.43695953 0.00000000 # # E+PT2 -247.41177463 0.00000000 # E+rPT2 -247.35610241 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 9.392805569886947E-003 E = -246.919142876299 Variance = 2.00458719020662 PT norm = 0.356942834754954 PT2 = -0.492631755211012 rPT2 = -0.436959533173405 E+PT2 = -247.411774631510 +/- 0.000000000000000E+000 E+rPT2 = -247.356102409473 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.698101640664 Vee = 288.383470288247 Vecp = 0.000000000000000E+000 T = 246.873511071386 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4676 -247.48562379 -0.4964 -247.50536275 -0.5167 -247.52380624 -0.5384 -247.52348887 -0.5651 -247.51665343 -0.5923 -247.50188462 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.247181 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.922573 s ] [ CPU TIME: 2283.564966 s ] <<<<< .. * Energy of state 1 -246.9670998515947 * S^2 of state 1 0.1714976097041446E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 143 * Number of unique alpha determinants 143 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.548879 s ] [ CPU TIME: 2313.477464 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.549278 s ] [ CPU TIME: 2313.506351 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.9670998515947 .. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.217197 s ] [ CPU TIME: 2349.893042 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.217489 s ] [ CPU TIME: 2349.893283 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 320 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9876036643981933E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.3123829412 0.113 1.6334035520 0.0827626487 1.1145 198 -247.4068680020 0.308E-02 1.8166658980 0.1122747976 2.1241 313 -247.4112722610 0.00 1.8566816863 0.1125168058 3.0156 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.247734 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 180.086569 s ] [ CPU TIME: 2600.870216 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 13.247734 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 180.086873 s ] [ CPU TIME: 2600.870471 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3868682475665584 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.96709985 # PT2 -0.44417241 0.00000000 # rPT2 -0.39925007 0.00000000 # # E+PT2 -247.41127226 0.00000000 # E+rPT2 -247.36634992 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 1.714976097041446E-002 E = -246.967099851595 Variance = 1.85668168633089 PT norm = 0.335435248361839 PT2 = -0.444172409429614 rPT2 = -0.399250067141969 E+PT2 = -247.411272261024 +/- 0.000000000000000E+000 E+rPT2 = -247.366349918737 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.704412441018 Vee = 288.309512872512 Vecp = 0.000000000000000E+000 T = 246.905822312180 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4370 -247.47484572 -0.4676 -247.47922255 -0.4964 -247.49126493 -0.5167 -247.50475345 -0.5384 -247.50835351 -0.5651 -247.50704712 -0.5923 -247.49887677 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.259659 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.300054 s ] [ CPU TIME: 2690.282031 s ] <<<<< .. * Energy of state 1 -247.0238650279586 * S^2 of state 1 0.1332663193509388E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 231 * Number of unique alpha determinants 231 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 188.894871 s ] [ CPU TIME: 2723.689808 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 188.895258 s ] [ CPU TIME: 2723.717789 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -247.0238650279586 .. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.899956 s ] [ CPU TIME: 2766.406070 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.900246 s ] [ CPU TIME: 2766.406308 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1334177255630493E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.3223379766 0.952E-01 1.4133550440 0.0706351698 1.6078 218 -247.4135648886 0.471E-02 1.6723819546 0.0963774684 2.6419 353 -247.4139093540 0.386E-02 1.6942932740 0.0958375382 3.6421 482 -247.4142674193 0.324E-02 1.7088861072 0.0955818225 4.6615 625 -247.4147360539 0.279E-02 1.7120390953 0.0956619805 5.6632 628 -247.4137723050 0.00 1.6968234124 0.0958091998 5.7130 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.261715 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.225483 s ] [ CPU TIME: 3206.164781 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 13.261715 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.225775 s ] [ CPU TIME: 3206.165031 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4645322461750859 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.02386503 # PT2 -0.38990728 0.00000000 # rPT2 -0.35581676 0.00000000 # # E+PT2 -247.41377230 0.00000000 # E+rPT2 -247.37968179 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 1.332663193509388E-002 E = -247.023865027959 Variance = 1.69682341239086 PT norm = 0.309530612066970 PT2 = -0.389907277030425 rPT2 = -0.355816758153935 E+PT2 = -247.413772304989 +/- 0.000000000000000E+000 E+rPT2 = -247.379681786113 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.706540120723 Vee = 288.226604727203 Vecp = 0.000000000000000E+000 T = 246.934092960830 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3993 -247.48889985 -0.4370 -247.48300551 -0.4676 -247.48275547 -0.4964 -247.48857929 -0.5167 -247.49707482 -0.5384 -247.50051336 -0.5651 -247.50090054 =========== =================== * Number of unique alpha determinants 348 * Number of unique beta determinants 348 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.279844 s ] [ CPU TIME: 3285.397811 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.292253 s ] [ CPU TIME: 3286.264153 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.293389 s ] [ CPU TIME: 3286.345588 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.297034 s ] [ CPU TIME: 3286.604266 s ] <<<<< .. .. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.297348 s ] [ CPU TIME: 3286.627865 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 * Memory(Gb) 0.2850163727998734E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.0242702150 0.013455 0.158E-01 2 -247.0842644265 0.016670 0.215E-03 3 -247.0851038525 0.016940 0.151E-04 4 -247.0851527970 0.017036 0.266E-05 5 -247.0851557701 0.017026 0.247E-06 6 -247.0851562491 0.017036 0.959E-08 7 -247.0851562850 0.017034 0.429E-09 8 -247.0851562868 0.017033 0.203E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.263012 GB ] [ VIRT MEM : 36.856777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.369229 s ] [ CPU TIME: 3291.742986 s ] <<<<< .. .. >>>>> [ RES MEM : 13.263012 GB ] [ VIRT MEM : 36.856777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.369586 s ] [ CPU TIME: 3291.769919 s ] <<<<< .. * Energy of state 1 -247.0851562867512 * S^2 of state 1 0.1703338360605804E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 215.540900 s ] [ CPU TIME: 3339.147605 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 215.541286 s ] [ CPU TIME: 3339.175794 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 53 * pt2_n_tasks_max 1 * PT2 Energy denominator -247.0851562867512 .. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 218.579592 s ] [ CPU TIME: 3381.933983 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 218.579922 s ] [ CPU TIME: 3381.934260 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 53 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2027479410171509E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.4211019744 0.515E-03 1.5316878321 0.0794583224 2.7025 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.263485 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.597602 s ] [ CPU TIME: 3654.593133 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 13.263485 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.597909 s ] [ CPU TIME: 3654.593390 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 53 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5430571735686348 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.08515629 # PT2 -0.33604144 0.00034967 # rPT2 -0.31130398 0.00032393 # # E+PT2 -247.42119773 0.00034967 # E+rPT2 -247.39646027 0.00032393 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 1.703338360605804E-002 E = -247.085156286751 Variance = 1.53288791707816 PT norm = 0.281893626518133 PT2 = -0.336041443985052 rPT2 = -0.311303979377852 E+PT2 = -247.421197730736 +/- 3.496709710835636E-004 E+rPT2 = -247.396460266129 +/- 3.239301780171892E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.719369235494 Vee = 288.145711792676 Vecp = 0.000000000000000E+000 T = 246.966523751335 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3558 -247.51380202 -0.3993 -247.50258032 -0.4370 -247.49510189 -0.4676 -247.49214628 -0.4964 -247.49392255 -0.5167 -247.49859091 -0.5384 -247.50066509 =========== =================== * Number of unique alpha determinants 648 * Number of unique beta determinants 648 .. >>>>> [ RES MEM : 13.263828 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 236.969024 s ] [ CPU TIME: 3720.543712 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 * Memory(Gb) 0.5433950573205948E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.0852576139 0.017061 0.162E-01 2 -247.1465840332 0.020779 0.207E-03 3 -247.1473732653 0.021220 0.135E-04 4 -247.1474132538 0.021274 0.358E-05 5 -247.1474179247 0.021218 0.471E-06 6 -247.1474187860 0.021228 0.194E-07 7 -247.1474188688 0.021230 0.136E-08 8 -247.1474188743 0.021230 0.849E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.267387 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 237.013930 s ] [ CPU TIME: 3723.722661 s ] <<<<< .. .. >>>>> [ RES MEM : 13.267387 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 237.014327 s ] [ CPU TIME: 3723.751125 s ] <<<<< .. * Energy of state 1 -247.1474188742779 * S^2 of state 1 0.2122996961277945E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 238.645260 s ] [ CPU TIME: 3754.060181 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 238.645664 s ] [ CPU TIME: 3754.088407 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 68 * pt2_n_tasks_max 1 * PT2 Energy denominator -247.1474188742779 .. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 241.316837 s ] [ CPU TIME: 3790.088587 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 241.317129 s ] [ CPU TIME: 3790.088826 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 68 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3413818478584289E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.4315572259 0.890E-03 1.3780854871 0.0638885439 4.6303 7 -247.4315360917 0.277E-03 1.3754815048 0.0639285801 5.6473 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.283363 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256.470231 s ] [ CPU TIME: 4269.694068 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 13.283363 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256.470559 s ] [ CPU TIME: 4269.694345 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 68 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6179951268519069 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.14741887 # PT2 -0.28426374 0.00027813 # rPT2 -0.26717939 0.00026141 # # E+PT2 -247.43168261 0.00027813 # E+rPT2 -247.41459826 0.00026141 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 2.122996961277945E-002 E = -247.147418874278 Variance = 1.37690585931269 PT norm = 0.252870283742998 PT2 = -0.284263738321883 rPT2 = -0.267179385255389 E+PT2 = -247.431682612600 +/- 2.781263239417573E-004 E+rPT2 = -247.414598259533 +/- 2.614108316902389E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.730037895009 Vee = 288.062836059769 Vecp = 0.000000000000000E+000 T = 246.997805556231 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3113 -247.52442585 -0.3558 -247.51958706 -0.3993 -247.51148838 -0.4370 -247.50475275 -0.4676 -247.50105609 -0.4964 -247.50083999 -0.5167 -247.50318288 =========== =================== * Number of unique alpha determinants 1134 * Number of unique beta determinants 1133 .. >>>>> [ RES MEM : 13.283848 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.818822 s ] [ CPU TIME: 4336.714382 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 * Memory(Gb) 0.1026475057005882E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.1474403657 0.021225 0.155E-01 2 -247.2097453049 0.018593 0.322E-03 3 -247.2110438410 0.019358 0.318E-04 4 -247.2111151575 0.019333 0.680E-05 5 -247.2111230530 0.019423 0.372E-06 6 -247.2111239824 0.019423 0.195E-07 7 -247.2111240700 0.019417 0.217E-08 8 -247.2111240799 0.019414 0.180E-09 9 -247.2111240806 0.019414 0.140E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.289505 GB ] [ VIRT MEM : 37.070309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.907359 s ] [ CPU TIME: 4342.977015 s ] <<<<< .. .. >>>>> [ RES MEM : 13.289505 GB ] [ VIRT MEM : 37.070309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.907774 s ] [ CPU TIME: 4343.006721 s ] <<<<< .. * Energy of state 1 -247.2111240806406 * S^2 of state 1 0.1941409315843108E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.290073 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 263.650731 s ] [ CPU TIME: 4374.850182 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 13.290073 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 263.651130 s ] [ CPU TIME: 4374.879063 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 83 * pt2_n_tasks_max 1 * PT2 Energy denominator -247.2111240806406 .. >>>>> [ RES MEM : 13.291115 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 266.318460 s ] [ CPU TIME: 4410.923210 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 13.291115 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 266.318773 s ] [ CPU TIME: 4410.923468 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 83 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6186451911926270E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.4472128213 0.174E-03 1.2212418174 0.0502657749 8.4004 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.330330 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 284.817733 s ] [ CPU TIME: 5094.862363 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 13.330330 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 284.818033 s ] [ CPU TIME: 5094.862612 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 83 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6872791653455508 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.21112408 # PT2 -0.23702131 0.00032070 # rPT2 -0.22565878 0.00030533 # # E+PT2 -247.44814539 0.00032070 # E+rPT2 -247.43678286 0.00030533 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.941409315843108E-002 E = -247.211124080641 Variance = 1.23080037216105 PT norm = 0.224394161237860 PT2 = -0.237021312838892 rPT2 = -0.225658775288849 E+PT2 = -247.448145393479 +/- 3.207004480273665E-004 E+rPT2 = -247.436782855929 +/- 3.053264260063879E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.733351443787 Vee = 287.974838473303 Vecp = 0.000000000000000E+000 T = 247.025411485111 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2672 -247.55735307 -0.3113 -247.54197923 -0.3558 -247.53312059 -0.3993 -247.52443588 -0.4370 -247.51734127 -0.4676 -247.51284201 -0.4964 -247.51115565 =========== =================== * Number of unique alpha determinants 2055 * Number of unique beta determinants 2054 .. >>>>> [ RES MEM : 13.333485 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.194428 s ] [ CPU TIME: 5164.116872 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 * Memory(Gb) 0.1977568864822388E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.2111287144 0.019416 0.153E-01 2 -247.2721618705 0.014844 0.359E-03 3 -247.2736550174 0.015592 0.237E-04 4 -247.2737551349 0.015786 0.241E-05 5 -247.2737650512 0.015891 0.218E-06 6 -247.2737659205 0.015913 0.169E-07 7 -247.2737659924 0.015916 0.156E-08 8 -247.2737659992 0.015915 0.146E-09 9 -247.2737659999 0.015914 0.149E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.349277 GB ] [ VIRT MEM : 37.328926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.397319 s ] [ CPU TIME: 5178.670728 s ] <<<<< .. .. >>>>> [ RES MEM : 13.344826 GB ] [ VIRT MEM : 37.322037 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.398331 s ] [ CPU TIME: 5178.743837 s ] <<<<< .. * Energy of state 1 -247.2737659998685 * S^2 of state 1 0.1591422183436729E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.340714 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< .. .. >>>>> [ WALL TIME: 292.230036 s ] [ CPU TIME: 5215.599311 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 13.340714 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< .. .. >>>>> [ WALL TIME: 292.230449 s ] [ CPU TIME: 5215.629642 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 99 * pt2_n_tasks_max 2 * PT2 Energy denominator -247.2737659998685 .. >>>>> [ RES MEM : 13.340698 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< .. .. >>>>> [ WALL TIME: 294.892195 s ] [ CPU TIME: 5252.215467 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 13.340698 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< .. .. >>>>> [ WALL TIME: 294.892504 s ] [ CPU TIME: 5252.215725 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 99 * pt2_n_tasks_max 2 * Number of tasks 10576 * Number of fragmented tasks 336 * Number of threads for PT2 72 * Memory (Gb) 0.1173535466194153 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.4660660838 0.152E-02 1.0939842161 0.0374599763 8.6878 6 -247.4663475382 0.719E-03 1.0969988527 0.0374841037 9.8204 8 -247.4664487551 0.469E-03 1.0984373288 0.0374865541 11.7350 9 -247.4662064520 0.501E-03 1.0965696859 0.0374527407 12.7955 12 -247.4662104022 0.409E-03 1.0965465563 0.0374543308 14.6767 14 -247.4663423371 0.401E-03 1.0975054226 0.0374725292 16.0666 18 -247.4663917075 0.420E-03 1.0973846690 0.0374877357 17.6786 20 -247.4663376395 0.381E-03 1.0971702955 0.0374772571 19.2141 24 -247.4662226343 0.357E-03 1.0964849204 0.0374587845 21.1074 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.479927 GB ] [ VIRT MEM : 37.447212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 324.767513 s ] [ CPU TIME: 6793.559218 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 13.479927 GB ] [ VIRT MEM : 37.447212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 324.767838 s ] [ CPU TIME: 6793.559492 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 99 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7506914738796946 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.27376600 # PT2 -0.19245663 0.00035682 # rPT2 -0.18550774 0.00034394 # # E+PT2 -247.46622263 0.00035682 # E+rPT2 -247.45927374 0.00034394 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 1.591422183436729E-002 E = -247.273765999868 Variance = 1.09648492038905 PT norm = 0.193542720183389 PT2 = -0.192456634439618 rPT2 = -0.185507739978024 E+PT2 = -247.466222634308 +/- 3.568243613983714E-004 E+rPT2 = -247.459273739846 +/- 3.439407586277896E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.817910372597 Vee = 287.948843173831 Vecp = 0.000000000000000E+000 T = 247.073323794165 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2257 -247.56318720 -0.2672 -247.56055671 -0.3113 -247.55099084 -0.3558 -247.54305093 -0.3993 -247.53512545 -0.4370 -247.52838749 -0.4676 -247.52371520 =========== =================== * Number of unique alpha determinants 3970 * Number of unique beta determinants 3970 .. >>>>> [ RES MEM : 13.480038 GB ] [ VIRT MEM : 37.443306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.163338 s ] [ CPU TIME: 6867.432459 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 * Memory(Gb) 0.3901321813464165E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.2737747033 0.015920 0.120E-01 2 -247.3247042937 0.009744 0.365E-03 3 -247.3260107778 0.009925 0.627E-04 4 -247.3261239207 0.009892 0.124E-04 5 -247.3261460936 0.009956 0.123E-05 6 -247.3261507901 0.010008 0.135E-06 7 -247.3261514044 0.010035 0.138E-07 8 -247.3261514661 0.010043 0.125E-08 9 -247.3261514716 0.010045 0.118E-09 10 -247.3261514721 0.010046 0.132E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.507195 GB ] [ VIRT MEM : 37.738445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.745519 s ] [ CPU TIME: 6909.230053 s ] <<<<< .. .. >>>>> [ RES MEM : 13.497196 GB ] [ VIRT MEM : 37.724575 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.747220 s ] [ CPU TIME: 6909.352439 s ] <<<<< .. * Energy of state 1 -247.3261514720882 * S^2 of state 1 0.1004579105222923E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.494347 GB ] [ VIRT MEM : 37.719204 GB ] <<<<< .. .. >>>>> [ WALL TIME: 332.902600 s ] [ CPU TIME: 6952.497869 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 13.494347 GB ] [ VIRT MEM : 37.719204 GB ] <<<<< .. .. >>>>> [ WALL TIME: 332.903053 s ] [ CPU TIME: 6952.530513 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -247.3261514720882 .. >>>>> [ RES MEM : 13.494530 GB ] [ VIRT MEM : 37.716526 GB ] <<<<< .. .. >>>>> [ WALL TIME: 335.564902 s ] [ CPU TIME: 6989.158048 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 13.494530 GB ] [ VIRT MEM : 37.716526 GB ] <<<<< .. .. >>>>> [ WALL TIME: 335.565239 s ] [ CPU TIME: 6989.158331 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21208 * Number of fragmented tasks 364 * Number of threads for PT2 72 * Memory (Gb) 0.2282939016819000 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.4813948524 0.914E-03 0.9689046585 0.0274122909 11.5941 6 -247.4818353315 0.605E-03 0.9730942386 0.0274517984 13.6929 7 -247.4822194377 0.726E-03 0.9757429047 0.0275079978 15.0709 8 -247.4822363520 0.703E-03 0.9759124132 0.0275089943 16.2296 9 -247.4822386608 0.617E-03 0.9765924291 0.0275002729 17.4765 12 -247.4824831060 0.586E-03 0.9789007500 0.0275293293 19.4676 14 -247.4823042543 0.489E-03 0.9778046720 0.0275002290 21.1317 17 -247.4822828662 0.402E-03 0.9781743280 0.0274881885 22.5497 18 -247.4822709527 0.356E-03 0.9782028910 0.0274844539 23.7105 19 -247.4822666926 0.337E-03 0.9779715910 0.0274869557 24.9886 20 -247.4823258146 0.325E-03 0.9783554549 0.0274959514 26.2045 23 -247.4822304798 0.292E-03 0.9775474359 0.0274840619 27.9045 24 -247.4823357694 0.325E-03 0.9783298294 0.0274985002 29.1717 27 -247.4822418780 0.303E-03 0.9775553286 0.0274858215 31.5333 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.750225 GB ] [ VIRT MEM : 37.943424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.580693 s ] [ CPU TIME: 9327.008160 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 13.750225 GB ] [ VIRT MEM : 37.943424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.581030 s ] [ CPU TIME: 9327.008448 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8009203724299421 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.32615147 # PT2 -0.15603713 0.00029657 # rPT2 -0.15186408 0.00028864 # # E+PT2 -247.48218860 0.00029657 # E+rPT2 -247.47801555 0.00028864 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 1.004579105222923E-002 E = -247.326151472088 Variance = 0.977121893019811 PT norm = 0.165767366266336 PT2 = -0.156037126261965 rPT2 = -0.151864080570203 E+PT2 = -247.482188598350 +/- 2.965679097562683E-004 E+rPT2 = -247.478015552658 +/- 2.886365188894215E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.867010131291 Vee = 287.912616350853 Vecp = 0.000000000000000E+000 T = 247.106264903618 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1855 -247.56261420 -0.2257 -247.56289670 -0.2672 -247.56149046 -0.3113 -247.55518971 -0.3558 -247.54888769 -0.3993 -247.54222294 -0.4370 -247.53628333 =========== =================== * Number of unique alpha determinants 7693 * Number of unique beta determinants 7693 .. >>>>> [ RES MEM : 13.752277 GB ] [ VIRT MEM : 37.939518 GB ] <<<<< .. .. >>>>> [ WALL TIME: 382.259750 s ] [ CPU TIME: 9419.192240 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 * Memory(Gb) 0.7717218250036240E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.3261517551 0.010045 0.814E-02 2 -247.3625667728 0.006454 0.285E-03 3 -247.3634830942 0.006466 0.583E-04 4 -247.3635728874 0.006377 0.807E-05 5 -247.3635915965 0.006326 0.667E-06 6 -247.3635947453 0.006297 0.967E-07 7 -247.3635952191 0.006287 0.154E-07 8 -247.3635952952 0.006284 0.223E-08 9 -247.3635953060 0.006284 0.302E-09 10 -247.3635953074 0.006284 0.394E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.795368 GB ] [ VIRT MEM : 37.984383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 383.942865 s ] [ CPU TIME: 9540.075272 s ] <<<<< .. .. >>>>> [ RES MEM : 13.775337 GB ] [ VIRT MEM : 37.956543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 383.945907 s ] [ CPU TIME: 9540.294178 s ] <<<<< .. * Energy of state 1 -247.3635953073737 * S^2 of state 1 0.6284173337670062E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.763344 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.048708 s ] [ CPU TIME: 9593.077849 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 13.763344 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.049191 s ] [ CPU TIME: 9593.112992 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -247.3635953073737 .. >>>>> [ RES MEM : 13.764164 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 389.721534 s ] [ CPU TIME: 9630.029744 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 13.764164 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 389.721934 s ] [ CPU TIME: 9630.030088 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 48292 * Number of fragmented tasks 6114 * Number of threads for PT2 72 * Memory (Gb) 0.4501745522022247 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.4962128904 0.196E-02 0.8983026092 0.0212551669 15.1277 5 -247.4962319591 0.103E-02 0.9027723699 0.0211892207 17.1188 6 -247.4962346906 0.758E-03 0.9015463888 0.0212110457 19.3558 7 -247.4958220829 0.675E-03 0.8980438199 0.0211645132 20.8510 9 -247.4956608257 0.669E-03 0.8961286373 0.0211556692 24.0527 11 -247.4951632116 0.650E-03 0.8907648579 0.0211174072 25.3328 12 -247.4950837958 0.654E-03 0.8895195468 0.0211174182 27.8531 14 -247.4953055908 0.617E-03 0.8907743771 0.0211531731 30.1788 17 -247.4951423345 0.584E-03 0.8890851321 0.0211402319 31.8298 18 -247.4951709471 0.551E-03 0.8895351402 0.0211396063 33.7207 19 -247.4952757137 0.531E-03 0.8909295586 0.0211442386 35.1606 20 -247.4953586437 0.569E-03 0.8919580133 0.0211479315 36.5622 22 -247.4953052207 0.519E-03 0.8915003982 0.0211400520 37.8891 24 -247.4954441521 0.477E-03 0.8925042589 0.0211613750 39.7667 26 -247.4955536714 0.412E-03 0.8932607606 0.0211764564 40.9330 27 -247.4954920571 0.401E-03 0.8926961671 0.0211698648 43.1463 29 -247.4954310036 0.375E-03 0.8921931467 0.0211632916 46.0119 30 -247.4954826608 0.366E-03 0.8928123245 0.0211661244 48.0546 32 -247.4954926537 0.326E-03 0.8928544922 0.0211681143 49.2867 34 -247.4955147547 0.297E-03 0.8930549797 0.0211705546 52.7418 38 -247.4954946751 0.267E-03 0.8928872878 0.0211681774 54.6699 40 -247.4954043840 0.237E-03 0.8917772310 0.0211637778 55.7697 41 -247.4953996890 0.231E-03 0.8916698792 0.0211639888 57.9639 42 -247.4953956068 0.213E-03 0.8916126957 0.0211635960 59.1965 43 -247.4953669699 0.210E-03 0.8915355478 0.0211574502 60.3967 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.061119 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 458.796492 s ] [ CPU TIME: 13976.206421 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 14.061119 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 458.796891 s ] [ CPU TIME: 13976.206767 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8340200273350019 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.36359531 # PT2 -0.13177166 0.00020979 # rPT2 -0.12904147 0.00020544 # # E+PT2 -247.49536697 0.00020979 # E+rPT2 -247.49263678 0.00020544 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 6.284173337670062E-003 E = -247.363595307374 Variance = 0.891535547770295 PT norm = 0.145456007826781 PT2 = -0.131771662542176 rPT2 = -0.129041473981023 E+PT2 = -247.495366969916 +/- 2.097877103203023E-004 E+rPT2 = -247.492636781355 +/- 2.054411004655187E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.851481419208 Vee = 287.851480763171 Vecp = 0.000000000000000E+000 T = 247.114427943932 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1519 -247.57530678 -0.1855 -247.56810703 -0.2257 -247.56600688 -0.2672 -247.56409642 -0.3113 -247.55894972 -0.3558 -247.55354708 -0.3993 -247.54774097 =========== =================== * Number of unique alpha determinants 14948 * Number of unique beta determinants 14955 .. >>>>> [ RES MEM : 14.064735 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.612501 s ] [ CPU TIME: 14079.339458 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 * Memory(Gb) 0.1529465466737747 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.3635968773 0.006285 0.542E-02 2 -247.3896087117 0.004031 0.256E-03 3 -247.3903230092 0.004071 0.547E-04 4 -247.3904015182 0.004033 0.483E-05 5 -247.3904148885 0.003994 0.400E-06 6 -247.3904168851 0.003972 0.722E-07 7 -247.3904172551 0.003963 0.139E-07 8 -247.3904173243 0.003960 0.223E-08 9 -247.3904173350 0.003959 0.344E-09 10 -247.3904173366 0.003959 0.512E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 14.145748 GB ] [ VIRT MEM : 38.279152 GB ] <<<<< .. .. >>>>> [ WALL TIME: 469.631169 s ] [ CPU TIME: 14439.771076 s ] <<<<< .. .. >>>>> [ RES MEM : 14.105644 GB ] [ VIRT MEM : 38.223480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 469.636783 s ] [ CPU TIME: 14440.174786 s ] <<<<< .. * Energy of state 1 -247.3904173365907 * S^2 of state 1 0.3958797482665903E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.075977 GB ] [ VIRT MEM : 38.188282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 472.354667 s ] [ CPU TIME: 14508.356221 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 14.075977 GB ] [ VIRT MEM : 38.188282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 472.355264 s ] [ CPU TIME: 14508.400603 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -247.3904173365907 .. >>>>> [ RES MEM : 14.085346 GB ] [ VIRT MEM : 38.198071 GB ] <<<<< .. .. >>>>> [ WALL TIME: 475.041450 s ] [ CPU TIME: 14546.275051 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 14.085346 GB ] [ VIRT MEM : 38.198071 GB ] <<<<< .. .. >>>>> [ WALL TIME: 475.041947 s ] [ CPU TIME: 14546.275496 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 99840 * Number of fragmented tasks 7625 * Number of threads for PT2 72 * Memory (Gb) 0.8939358532428742 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.5061911667 0.144E-02 0.8339960365 0.0171231166 20.9953 4 -247.5068990417 0.124E-02 0.8409190863 0.0171934914 24.3714 5 -247.5055222572 0.158E-02 0.8286492789 0.0170383251 27.1012 6 -247.5061203274 0.131E-02 0.8333549604 0.0171189326 30.0209 7 -247.5061374072 0.119E-02 0.8328312779 0.0171302254 33.1718 8 -247.5060087051 0.103E-02 0.8312824139 0.0171238379 35.8841 9 -247.5063323867 0.106E-02 0.8350449671 0.0171481159 38.4053 11 -247.5062565166 0.905E-03 0.8342989609 0.0171399977 41.1416 12 -247.5064286002 0.842E-03 0.8351298330 0.0171731083 43.0623 13 -247.5062296689 0.819E-03 0.8328033925 0.0171593116 44.2127 14 -247.5061103297 0.767E-03 0.8313286276 0.0171521065 47.8369 15 -247.5061749913 0.716E-03 0.8322731113 0.0171538131 48.9325 17 -247.5062707413 0.653E-03 0.8328652694 0.0171691475 52.0203 19 -247.5058220613 0.715E-03 0.8299720024 0.0170994727 55.4623 20 -247.5057286825 0.684E-03 0.8290373894 0.0170908077 57.2652 23 -247.5054267212 0.644E-03 0.8276104853 0.0170348347 60.4293 25 -247.5054159967 0.589E-03 0.8277949669 0.0170285588 62.8243 26 -247.5053491428 0.570E-03 0.8271979214 0.0170218065 63.8673 27 -247.5054144245 0.552E-03 0.8275878744 0.0170321158 67.0022 29 -247.5055871216 0.464E-03 0.8292890225 0.0170493733 70.3607 30 -247.5057062087 0.464E-03 0.8304982386 0.0170616347 72.2694 31 -247.5056201075 0.457E-03 0.8296406675 0.0170532101 73.8897 33 -247.5055993874 0.456E-03 0.8294496721 0.0170504816 76.7343 34 -247.5055400790 0.446E-03 0.8289387669 0.0170434195 79.5444 36 -247.5056649846 0.400E-03 0.8296341563 0.0170640755 81.4553 38 -247.5057263496 0.383E-03 0.8297249358 0.0170786102 82.8974 39 -247.5056565280 0.370E-03 0.8291086476 0.0170709168 84.8007 41 -247.5057082222 0.369E-03 0.8295671867 0.0170768051 87.4985 42 -247.5056944070 0.338E-03 0.8294339012 0.0170749150 90.0671 43 -247.5057411798 0.333E-03 0.8297985534 0.0170811576 92.3103 46 -247.5057006438 0.278E-03 0.8290882968 0.0170824871 93.7409 47 -247.5056491335 0.277E-03 0.8286835440 0.0170754286 94.9420 48 -247.5056895831 0.274E-03 0.8290869354 0.0170791108 97.8592 50 -247.5056935954 0.273E-03 0.8292396668 0.0170769245 99.5119 51 -247.5056845621 0.268E-03 0.8291564691 0.0170757096 102.0023 54 -247.5057426200 0.251E-03 0.8297167072 0.0170817248 105.4233 58 -247.5058928307 0.235E-03 0.8312175340 0.0170962496 107.2673 62 -247.5058208372 0.206E-03 0.8306705010 0.0170863121 109.0383 63 -247.5058361102 0.203E-03 0.8307994115 0.0170881286 110.4852 65 -247.5058426584 0.197E-03 0.8308257866 0.0170889280 111.9420 67 -247.5058548746 0.193E-03 0.8307534131 0.0170931346 113.0420 69 -247.5058948894 0.187E-03 0.8310071949 0.0170990099 114.6577 73 -247.5058903706 0.182E-03 0.8310089268 0.0170976579 117.5316 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.925941 GB ] [ VIRT MEM : 38.936913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.536949 s ] [ CPU TIME: 22999.572382 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 14.925941 GB ] [ VIRT MEM : 38.936913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.537430 s ] [ CPU TIME: 22999.572806 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8560636292039216 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.39041734 # PT2 -0.11547303 0.00018205 # rPT2 -0.11353190 0.00017899 # # E+PT2 -247.50589037 0.00018205 # E+rPT2 -247.50394924 0.00017899 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 3.958797482665903E-003 E = -247.390417336591 Variance = 0.831008926760812 PT norm = 0.130758012695796 PT2 = -0.115473034031480 rPT2 = -0.113531904371598 E+PT2 = -247.505890370622 +/- 1.820546835003276E-004 E+rPT2 = -247.503949240962 +/- 1.789943001924240E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.843427797466 Vee = 287.799576147489 Vecp = 0.000000000000000E+000 T = 247.131456908654 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1290 -247.58675780 -0.1519 -247.58013307 -0.1855 -247.57286125 -0.2257 -247.56957121 -0.2672 -247.56715073 -0.3113 -247.56248062 -0.3558 -247.55757874 =========== =================== * Number of unique beta determinants 28897 * Number of unique alpha determinants 28917 .. >>>>> [ RES MEM : 14.942226 GB ] [ VIRT MEM : 38.939880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 614.594701 s ] [ CPU TIME: 23197.806656 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 * Memory(Gb) 0.3028350397944450 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.3904174688 0.003959 0.346E-02 2 -247.4083965855 0.002726 0.194E-03 3 -247.4089307978 0.002792 0.453E-04 4 -247.4089985708 0.002791 0.405E-05 5 -247.4090103486 0.002774 0.308E-06 6 -247.4090117935 0.002769 0.437E-07 7 -247.4090120035 0.002767 0.830E-08 8 -247.4090120452 0.002766 0.171E-08 9 -247.4090120539 0.002765 0.362E-09 10 -247.4090120558 0.002765 0.682E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 15.132584 GB ] [ VIRT MEM : 39.163548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 697.214721 s ] [ CPU TIME: 24482.225041 s ] <<<<< .. .. >>>>> [ RES MEM : 15.052147 GB ] [ VIRT MEM : 39.052700 GB ] <<<<< .. .. >>>>> [ WALL TIME: 697.226218 s ] [ CPU TIME: 24483.051173 s ] <<<<< .. * Energy of state 1 -247.4090120557786 * S^2 of state 1 0.2765129910089229E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.982086 GB ] [ VIRT MEM : 38.978966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 701.075936 s ] [ CPU TIME: 24572.109019 s ] <<<<< .. * Number of generators 163837 .. >>>>> [ RES MEM : 14.982086 GB ] [ VIRT MEM : 38.978966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 701.076731 s ] [ CPU TIME: 24572.166264 s ] <<<<< .. * Number of selectors 163837 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -247.4090120557786 .. >>>>> [ RES MEM : 15.005245 GB ] [ VIRT MEM : 38.998993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 703.798983 s ] [ CPU TIME: 24611.875697 s ] <<<<< .. * Number of generators 163837 .. >>>>> [ RES MEM : 15.005245 GB ] [ VIRT MEM : 38.998993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 703.799660 s ] [ CPU TIME: 24611.876315 s ] <<<<< .. * Number of selectors 163837 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 196682 * Number of fragmented tasks 8903 * Number of threads for PT2 72 * Memory (Gb) 1.781458374075592 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.5119930780 0.143E-02 0.7676662232 0.0144606417 42.1183 5 -247.5118179354 0.118E-02 0.7672843913 0.0144221891 46.9125 6 -247.5119252141 0.114E-02 0.7680488969 0.0144370923 51.6007 7 -247.5117791095 0.911E-03 0.7671837752 0.0144140065 55.2551 8 -247.5120890247 0.847E-03 0.7704723799 0.0144402954 59.8297 9 -247.5120690168 0.646E-03 0.7711158491 0.0144257018 64.3527 11 -247.5116411027 0.628E-03 0.7671027363 0.0143802815 70.6874 12 -247.5116243948 0.572E-03 0.7669709904 0.0143768784 73.3731 14 -247.5115183373 0.500E-03 0.7661244236 0.0143631195 74.9427 15 -247.5118437650 0.571E-03 0.7691130290 0.0143992357 83.2859 17 -247.5119337789 0.487E-03 0.7699772819 0.0144089926 85.0707 18 -247.5118946267 0.461E-03 0.7694557012 0.0144072404 89.6827 19 -247.5120970258 0.404E-03 0.7716104125 0.0144249194 94.5427 20 -247.5123097234 0.439E-03 0.7740479760 0.0144417548 95.9557 22 -247.5123146944 0.428E-03 0.7740390048 0.0144428271 100.0677 24 -247.5123752710 0.394E-03 0.7745272858 0.0144501412 102.8373 26 -247.5123644703 0.370E-03 0.7744233044 0.0144469108 104.8789 27 -247.5125238610 0.391E-03 0.7756148101 0.0144675075 110.8277 28 -247.5126970534 0.415E-03 0.7767559810 0.0144934247 114.4708 29 -247.5127728013 0.407E-03 0.7773622050 0.0145029148 119.7289 30 -247.5128012307 0.378E-03 0.7774574937 0.0145091517 125.1267 34 -247.5128881210 0.347E-03 0.7777006986 0.0145275799 128.4837 36 -247.5127413666 0.340E-03 0.7765215607 0.0145086229 132.7019 37 -247.5128427484 0.346E-03 0.7776051243 0.0145180426 133.9579 39 -247.5130912648 0.332E-03 0.7796756095 0.0145486730 135.1820 40 -247.5131328984 0.326E-03 0.7799616902 0.0145547179 141.2749 41 -247.5130924531 0.313E-03 0.7796470848 0.0145495013 146.8388 43 -247.5130447442 0.315E-03 0.7794996273 0.0145402860 148.7397 44 -247.5130414304 0.308E-03 0.7794978428 0.0145398594 151.8518 45 -247.5130044413 0.303E-03 0.7792362501 0.0145340778 153.9094 47 -247.5128764411 0.294E-03 0.7780746704 0.0145197459 158.5757 49 -247.5128745257 0.290E-03 0.7781786817 0.0145176042 160.9768 50 -247.5129010966 0.285E-03 0.7785700438 0.0145180942 162.6837 52 -247.5129058436 0.268E-03 0.7783155473 0.0145233173 163.8207 54 -247.5128986818 0.263E-03 0.7781434656 0.0145249222 170.4109 58 -247.5128907093 0.243E-03 0.7779937676 0.0145244433 173.7767 60 -247.5129629886 0.244E-03 0.7784938168 0.0145352343 175.3187 62 -247.5129803576 0.230E-03 0.7787313966 0.0145355556 177.5968 67 -247.5129675560 0.224E-03 0.7782926775 0.0145398270 181.0108 69 -247.5129905510 0.218E-03 0.7786918122 0.0145393789 183.7487 71 -247.5130819989 0.209E-03 0.7793794195 0.0145518387 188.6439 73 -247.5131107532 0.206E-03 0.7795438522 0.0145562761 191.3157 75 -247.5131461985 0.212E-03 0.7800668159 0.0145574180 194.8850 76 -247.5131355024 0.198E-03 0.7798379209 0.0145582025 196.3530 80 -247.5131299857 0.189E-03 0.7797110828 0.0145588571 200.2447 82 -247.5131264618 0.185E-03 0.7797661858 0.0145569177 201.8688 84 -247.5131341468 0.184E-03 0.7797750899 0.0145582781 204.6784 85 -247.5131405278 0.182E-03 0.7798661728 0.0145586461 205.9365 87 -247.5131771942 0.180E-03 0.7800979915 0.0145644335 210.1141 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.716667 GB ] [ VIRT MEM : 39.433807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 924.079580 s ] [ CPU TIME: 39770.251851 s ] <<<<< .. * Number of generators 163837 .. >>>>> [ RES MEM : 15.716667 GB ] [ VIRT MEM : 39.433807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 924.080256 s ] [ CPU TIME: 39770.252469 s ] <<<<< .. * Number of selectors 163837 * Number of comb teeth 100 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8710564000452694 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.40901206 # PT2 -0.10420442 0.00018184 # rPT2 -0.10270816 0.00017923 # # E+PT2 -247.51321648 0.00018184 # E+rPT2 -247.51172021 0.00017923 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 2.765129910089229E-003 E = -247.409012055779 Variance = 0.780520198258036 PT norm = 0.120698514707174 PT2 = -0.104204421247571 rPT2 = -0.102708155339342 E+PT2 = -247.513216477026 +/- 1.818412945443429E-004 E+rPT2 = -247.511720211118 +/- 1.792302447781479E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.839120967402 Vee = 287.763180035132 Vecp = 0.000000000000000E+000 T = 247.144951471759 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1135 -247.58546010 -0.1290 -247.58621321 -0.1519 -247.58190240 -0.1855 -247.57561026 -0.2257 -247.57207403 -0.2672 -247.56948418 -0.3113 -247.56517390 =========== =================== * Number of unique beta determinants 55327 * Number of unique alpha determinants 55220 .. >>>>> [ RES MEM : 15.723621 GB ] [ VIRT MEM : 39.413292 GB ] <<<<< .. .. >>>>> [ WALL TIME: 940.697048 s ] [ CPU TIME: 40214.966265 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 * Memory(Gb) 0.5981394350528717 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.4090120676 0.002765 0.209E-02 2 -247.4207909651 0.002145 0.138E-03 3 -247.4211774702 0.002195 0.331E-04 4 -247.4212315494 0.002196 0.360E-05 5 -247.4212422495 0.002181 0.294E-06 6 -247.4212436206 0.002178 0.388E-07 7 -247.4212438012 0.002178 0.638E-08 8 -247.4212438324 0.002178 0.125E-08 9 -247.4212438388 0.002177 0.282E-09 10 -247.4212438403 0.002177 0.656E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 15.946690 GB ] [ VIRT MEM : 39.697502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1054.861198 s ] [ CPU TIME: 43790.150525 s ] <<<<< .. .. >>>>> [ RES MEM : 15.639107 GB ] [ VIRT MEM : 39.329815 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1054.935557 s ] [ CPU TIME: 43795.491241 s ] <<<<< .. * Energy of state 1 -247.4212438403095 * S^2 of state 1 0.2177092250358630E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.632278 GB ] [ VIRT MEM : 39.319557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1060.840639 s ] [ CPU TIME: 43905.841753 s ] <<<<< .. * Number of generators 327658 .. >>>>> [ RES MEM : 15.632278 GB ] [ VIRT MEM : 39.319557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1060.841805 s ] [ CPU TIME: 43905.926903 s ] <<<<< .. * Number of selectors 327658 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -247.4212438403095 .. >>>>> [ RES MEM : 15.633080 GB ] [ VIRT MEM : 39.312714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1063.625142 s ] [ CPU TIME: 43949.670858 s ] <<<<< .. * Number of generators 327658 .. >>>>> [ RES MEM : 15.633080 GB ] [ VIRT MEM : 39.312714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1063.626161 s ] [ CPU TIME: 43949.671816 s ] <<<<< .. * Number of selectors 327658 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 381146 * Number of fragmented tasks 9907 * Number of threads for PT2 72 * Memory (Gb) 3.556503063663840 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.5184308436 0.129E-02 0.7483158105 0.0130610609 79.8354 5 -247.5179342328 0.885E-03 0.7420984921 0.0130327523 91.0304 6 -247.5184231126 0.799E-03 0.7490106065 0.0130506683 104.7294 7 -247.5184523112 0.667E-03 0.7489795953 0.0130600344 106.1604 8 -247.5185415890 0.582E-03 0.7486367504 0.0130847240 111.0634 9 -247.5182047466 0.602E-03 0.7462626087 0.0130296527 124.2105 11 -247.5178777487 0.525E-03 0.7438625290 0.0129840265 127.8914 15 -247.5182755782 0.473E-03 0.7464893391 0.0130511299 144.9161 18 -247.5184045132 0.407E-03 0.7478227845 0.0130640245 151.6464 20 -247.5181549465 0.456E-03 0.7454810867 0.0130353952 164.7292 23 -247.5183032526 0.498E-03 0.7469320160 0.0130496281 171.5670 24 -247.5184756724 0.507E-03 0.7487937434 0.0130647717 179.5575 27 -247.5186412091 0.466E-03 0.7496653310 0.0130931382 192.9854 28 -247.5185792801 0.453E-03 0.7495767071 0.0130788168 197.5244 29 -247.5185472138 0.438E-03 0.7492067015 0.0130760434 211.5104 33 -247.5184106410 0.407E-03 0.7479686229 0.0130616101 216.3060 34 -247.5183711318 0.378E-03 0.7480412477 0.0130496830 223.1585 35 -247.5184685049 0.380E-03 0.7488939090 0.0130611527 226.4374 37 -247.5185605171 0.389E-03 0.7495652529 0.0130744384 231.2254 39 -247.5186382908 0.373E-03 0.7501820278 0.0130840629 235.2164 41 -247.5186041802 0.345E-03 0.7495584477 0.0130854100 246.2724 42 -247.5185311429 0.345E-03 0.7488254635 0.0130778756 255.5794 43 -247.5185344438 0.337E-03 0.7486306280 0.0130815014 256.7064 47 -247.5184444852 0.268E-03 0.7477181510 0.0130711521 259.6784 50 -247.5183743554 0.224E-03 0.7467470572 0.0130706641 264.5195 52 -247.5184184289 0.231E-03 0.7474619447 0.0130699701 283.0184 56 -247.5182761675 0.244E-03 0.7463946525 0.0130495768 286.6904 58 -247.5183408807 0.248E-03 0.7471060620 0.0130549421 293.2424 61 -247.5182839460 0.229E-03 0.7465503544 0.0130488066 296.2424 63 -247.5183384093 0.241E-03 0.7471470318 0.0130545093 299.9008 65 -247.5184350102 0.241E-03 0.7477393779 0.0130705600 305.0360 70 -247.5184146333 0.234E-03 0.7471732883 0.0130749122 309.6436 71 -247.5183983294 0.232E-03 0.7471164810 0.0130715521 318.6284 73 -247.5184162924 0.227E-03 0.7472523167 0.0130736043 332.2764 77 -247.5182793575 0.216E-03 0.7463585479 0.0130532672 335.2644 78 -247.5183107939 0.216E-03 0.7466180411 0.0130569084 336.7714 82 -247.5183351334 0.209E-03 0.7469787743 0.0130581507 346.9590 85 -247.5183972683 0.206E-03 0.7476095947 0.0130648624 349.7609 86 -247.5183910506 0.204E-03 0.7474795414 0.0130651322 355.2049 87 -247.5183797853 0.202E-03 0.7473629589 0.0130640524 358.4406 92 -247.5183590423 0.185E-03 0.7473265107 0.0130601385 366.4264 93 -247.5183245541 0.186E-03 0.7469847276 0.0130566772 367.6704 96 -247.5183578308 0.175E-03 0.7472337965 0.0130607530 378.6156 98 -247.5183767179 0.173E-03 0.7474455263 0.0130626146 381.1739 103 -247.5184038622 0.168E-03 0.7475652653 0.0130678321 384.3265 105 -247.5184088261 0.164E-03 0.7475520786 0.0130691451 392.5124 107 -247.5184278426 0.162E-03 0.7477855026 0.0130707812 394.2898 110 -247.5184034297 0.160E-03 0.7475416291 0.0130681716 396.9674 114 -247.5183834455 0.157E-03 0.7473234367 0.0130663519 400.1656 115 -247.5183076475 0.157E-03 0.7468329600 0.0130539451 413.3164 120 -247.5182925753 0.153E-03 0.7465890827 0.0130536072 417.7413 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.264404 GB ] [ VIRT MEM : 39.561279 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1492.035707 s ] [ CPU TIME: 74009.401232 s ] <<<<< .. * Number of generators 327658 .. >>>>> [ RES MEM : 16.264404 GB ] [ VIRT MEM : 39.561279 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1492.036743 s ] [ CPU TIME: 74009.402206 s ] <<<<< .. * Number of selectors 327658 * Number of comb teeth 100 * pt2_n_tasks_max 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8805079109811853 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.42124384 # PT2 -0.09706897 0.00015147 # rPT2 -0.09581797 0.00014952 # # E+PT2 -247.51831281 0.00015147 # E+rPT2 -247.51706181 0.00014952 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 2.177092250358630E-003 E = -247.421243840309 Variance = 0.746780423315592 PT norm = 0.114262680924577 PT2 = -9.706896579337441E-002 rPT2 = -9.581797018322800E-002 E+PT2 = -247.518312806103 +/- 1.514687986690535E-004 E+rPT2 = -247.517061810493 +/- 1.495167143889707E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977404732 Ven = -988.820337043290 Vee = 287.727356939825 Vecp = 0.000000000000000E+000 T = 247.149758858424 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1027 -247.59134446 -0.1135 -247.58770345 -0.1290 -247.58709813 -0.1519 -247.58334859 -0.1855 -247.57761762 -0.2257 -247.57401568 -0.2672 -247.57135604 =========== =================== * Number of unique beta determinants 107516 * Number of unique alpha determinants 106998 .. >>>>> [ RES MEM : 16.341583 GB ] [ VIRT MEM : 39.583332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1520.835925 s ] [ CPU TIME: 75288.658501 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 * Memory(Gb) 1.186884153634310 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.4212439029 0.002177 0.111E-02 2 -247.4280436104 0.002100 0.748E-04 3 -247.4282810193 0.002164 0.181E-04 4 -247.4283127952 0.002168 0.247E-05 5 -247.4283197851 0.002153 0.201E-06 6 -247.4283207706 0.002151 0.275E-07 7 -247.4283209068 0.002152 0.479E-08 8 -247.4283209307 0.002152 0.998E-09 9 -247.4283209356 0.002152 0.227E-09 10 -247.4283209368 0.002152 0.523E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.940739 GB ] [ VIRT MEM : 40.303062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1753.790559 s ] [ CPU TIME: 86834.909838 s ] <<<<< .. .. >>>>> [ RES MEM : 16.325493 GB ] [ VIRT MEM : 39.569164 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1753.863384 s ] [ CPU TIME: 86840.140639 s ] <<<<< .. * Energy of state 1 -247.4283209368088 * S^2 of state 1 0.2151953306340396E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.299175 GB ] [ VIRT MEM : 39.540337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1764.855834 s ] [ CPU TIME: 87005.880851 s ] <<<<< .. * Number of generators 655328 .. >>>>> [ RES MEM : 16.299175 GB ] [ VIRT MEM : 39.540337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1764.857745 s ] [ CPU TIME: 87006.018425 s ] <<<<< .. * Number of selectors 655328 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -247.4283209368088 .. >>>>> [ RES MEM : 16.310669 GB ] [ VIRT MEM : 39.536709 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1768.181424 s ] [ CPU TIME: 87058.753913 s ] <<<<< .. * Number of generators 655328 .. >>>>> [ RES MEM : 16.310669 GB ] [ VIRT MEM : 39.536709 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1768.183183 s ] [ CPU TIME: 87058.755609 s ] <<<<< .. * Number of selectors 655328 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 759167 * Number of fragmented tasks 10625 * Number of threads for PT2 72 * Memory (Gb) 7.106629977226257 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -247.5226777858 0.126E-02 0.7322522199 0.0124920314 143.3103