From a5fb4c651b3b143cd85fbc261408e0f7b8b56a03 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 20 Nov 2020 10:57:08 +0100 Subject: [PATCH] Starting imidazole localized --- .../cc-pvdz/imidazole.localized.nofci.out | 3362 +++++++ imidazole/cc-pvdz/imidazole.mo | 8552 +++++++++++++++++ imidazole/cc-pvdz/slurm-500149.out | 7555 +++++++++++++++ 3 files changed, 19469 insertions(+) create mode 100644 imidazole/cc-pvdz/imidazole.localized.nofci.out create mode 100644 imidazole/cc-pvdz/imidazole.mo create mode 100644 imidazole/cc-pvdz/slurm-500149.out diff --git a/imidazole/cc-pvdz/imidazole.localized.nofci.out b/imidazole/cc-pvdz/imidazole.localized.nofci.out new file mode 100644 index 0000000..6dc074e --- /dev/null +++ b/imidazole/cc-pvdz/imidazole.localized.nofci.out @@ -0,0 +1,3362 @@ +Date: 20/11/2020 09:57:49 +=============== +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 : imidazole.localized + + +Task server running : tcp://172.28.1.10:41279 +* mo_num 90 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.031686 s ] [ CPU TIME: 2.103822 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064414 s ] [ CPU TIME: 4.193089 s ] <<<<< .. + +* N_int 2 + MO map initialized: 8386560 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090738 s ] [ CPU TIME: 5.967050 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092849 s ] [ CPU TIME: 6.111636 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100163 s ] [ CPU TIME: 6.599292 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011368 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103735 s ] [ CPU TIME: 6.837252 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108898 s ] [ CPU TIME: 7.150045 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113027 s ] [ CPU TIME: 7.401082 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011620 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118160 s ] [ CPU TIME: 7.751934 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011620 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119420 s ] [ CPU TIME: 7.839893 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013084 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.246204 s ] [ CPU TIME: 15.343073 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013222 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.263119 s ] [ CPU TIME: 16.426490 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.266489 s ] [ CPU TIME: 16.647741 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013260 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.269271 s ] [ CPU TIME: 16.832434 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.220470 1.090138 0.000000 +C 6.000000 -0.807622 -0.859083 0.000000 +C 6.000000 0.551194 -1.021351 0.000000 +N 7.000000 -1.007266 0.502268 0.000000 +N 7.000000 1.186497 0.201529 0.000000 +H 1.000000 0.346620 2.157711 0.000000 +H 1.000000 -1.891812 0.974232 0.000000 +H 1.000000 -1.621208 -1.558740 0.000000 +H 1.000000 1.104255 -1.942086 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 67.8052654266357 MB + Number of AO integrals : 5515596 + cpu time : 260.813991000000 s + wall time : 4.08943486213684 s ( x 63.7775144470005 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.087742 GB ] [ VIRT MEM : 5.138550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.230323 s ] [ CPU TIME: 269.054766 s ] <<<<< .. + + Buffers : 25.31765 MB / core + 75.78947 % in 2.66024112701416 s 1.370620727539062E-002 MB + 97.89474 % in 3.86409592628479 s 92.9922790527344 MB + Molecular integrals provided: + Size of MO map 92.9769439697266 MB + Number of MO integrals: 4854997 + cpu time : 289.190521000000 s + wall time : 4.33101105690002 s ( x 66.7720578868694 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.640179 GB ] [ VIRT MEM : 5.765827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.542593 s ] [ CPU TIME: 558.019380 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.640179 GB ] [ VIRT MEM : 5.765827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.582268 s ] [ CPU TIME: 560.790308 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.265297 GB ] [ VIRT MEM : 6.391319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.077384 s ] [ CPU TIME: 571.846536 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.265297 GB ] [ VIRT MEM : 6.391319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.077989 s ] [ CPU TIME: 571.846992 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.765373 GB ] [ VIRT MEM : 8.891811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.488032 s ] [ CPU TIME: 575.236481 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.765472 GB ] [ VIRT MEM : 8.891811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.595474 s ] [ CPU TIME: 578.915165 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 3.765472 GB ] [ VIRT MEM : 8.891811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.596221 s ] [ CPU TIME: 578.968075 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.766151 GB ] [ VIRT MEM : 11.392303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.597521 s ] [ CPU TIME: 579.052862 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.600026 s ] [ CPU TIME: 579.226645 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.600797 s ] [ CPU TIME: 579.281167 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.613214 s ] [ CPU TIME: 580.148670 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.613975 s ] [ CPU TIME: 580.202183 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.402225 GB ] [ VIRT MEM : 13.289917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.034328 s ] [ CPU TIME: 606.024808 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.402225 GB ] [ VIRT MEM : 13.289917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.093463 s ] [ CPU TIME: 606.981942 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.406288 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.129789 s ] [ CPU TIME: 609.397368 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.406288 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.131165 s ] [ CPU TIME: 609.494332 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 4.406902 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.167353 s ] [ CPU TIME: 611.280186 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.406902 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.203155 s ] [ CPU TIME: 613.815599 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.304020 s ] [ CPU TIME: 620.958855 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.304792 s ] [ CPU TIME: 621.013708 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.342501 s ] [ CPU TIME: 623.684029 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.343321 s ] [ CPU TIME: 623.742003 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.343676 s ] [ CPU TIME: 623.767355 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043497210638 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.354294 s ] [ CPU TIME: 624.518912 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.094604 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.495208 s ] [ CPU TIME: 642.339173 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 9.094604 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.495846 s ] [ CPU TIME: 642.339645 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.094604 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.508394 s ] [ CPU TIME: 642.340468 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.094803 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.646996 s ] [ CPU TIME: 642.385966 s ] <<<<< .. + +* Energy of state 1 -224.8337148795770 +* 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 : 9.095078 GB ] [ VIRT MEM : 23.048321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.578550 s ] [ CPU TIME: 673.720531 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 9.095078 GB ] [ VIRT MEM : 23.048321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.579426 s ] [ CPU TIME: 673.783357 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 9.095268 GB ] [ VIRT MEM : 26.174305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.580453 s ] [ CPU TIME: 673.856777 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.095268 GB ] [ VIRT MEM : 26.174305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.580831 s ] [ CPU TIME: 673.884009 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 9.095268 GB ] [ VIRT MEM : 26.174305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.581217 s ] [ CPU TIME: 673.911713 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8337148795770 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 9.098747 GB ] [ VIRT MEM : 33.051861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.642559 s ] [ CPU TIME: 694.325365 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 9.098507 GB ] [ VIRT MEM : 33.051861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.066439 s ] [ CPU TIME: 704.531667 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.098507 GB ] [ VIRT MEM : 33.051861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.055496 s ] [ CPU TIME: 735.498854 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 : 9.098537 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.112305 s ] [ CPU TIME: 736.914091 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2980210545343277E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.83371488 +# PT2 -0.65357914 0.00000000 +# rPT2 -0.55255433 0.00000000 +# +# E+PT2 -225.48729402 0.00000000 +# E+rPT2 -225.38626921 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.833714879577 + Variance = 2.45991773880260 + PT norm = 0.427589004575029 + PT2 = -0.653579140248988 + rPT2 = -0.552554329844908 + E+PT2 = -225.487294019826 +/- 0.000000000000000E+000 + E+rPT2 = -225.386269209422 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 9.098537 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.114460 s ] [ CPU TIME: 737.064329 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 = 163.504349721064 + Ven = -852.872371231275 + Vee = 239.798854713357 + Vecp = 0.000000000000000E+000 + T = 224.735451917278 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.098572 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.178658 s ] [ CPU TIME: 741.489870 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.098572 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.181944 s ] [ CPU TIME: 741.713195 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.098572 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.185226 s ] [ CPU TIME: 741.935487 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.098812 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.334149 s ] [ CPU TIME: 797.916834 s ] <<<<< .. + +* Energy of state 1 -224.8651471012429 +* 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 : 9.098988 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.544534 s ] [ CPU TIME: 815.011805 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 9.098988 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.544949 s ] [ CPU TIME: 815.042122 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8651471012429 + +.. >>>>> [ RES MEM : 12.536400 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.301558 s ] [ CPU TIME: 847.175490 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.536400 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.301882 s ] [ CPU TIME: 847.175758 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) 0.4436166398227215E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -225.4798215924 0.00 2.3514493216 0.1697086963 0.2992 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.536583 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.850047 s ] [ CPU TIME: 894.722602 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.536583 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.850337 s ] [ CPU TIME: 894.722838 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 0.5364891575676817E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.86514710 +# PT2 -0.61467449 0.00000000 +# rPT2 -0.52549365 0.00000000 +# +# E+PT2 -225.47982159 0.00000000 +# E+rPT2 -225.39064075 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.865147101243 + Variance = 2.35144932157354 + PT norm = 0.411957153481255 + PT2 = -0.614674491120553 + rPT2 = -0.525493649027812 + E+PT2 = -225.479821592363 +/- 0.000000000000000E+000 + E+rPT2 = -225.390640750271 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.908006805869 + Vee = 239.750162718737 + Vecp = 0.000000000000000E+000 + T = 224.788347264825 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5526 -225.47553207 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.536591 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.038637 s ] [ CPU TIME: 943.428430 s ] <<<<< .. + +* Energy of state 1 -224.8988588369707 +* 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 : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.693406 s ] [ CPU TIME: 970.094498 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.693804 s ] [ CPU TIME: 970.123350 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8988588369707 + +.. >>>>> [ RES MEM : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.346855 s ] [ CPU TIME: 1000.149787 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.347150 s ] [ CPU TIME: 1000.150028 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) 0.4490318521857261E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -225.4771898244 0.00 2.2404939601 0.1581433066 0.3289 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.536793 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.394752 s ] [ CPU TIME: 1048.312905 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.536793 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.395055 s ] [ CPU TIME: 1048.313154 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 0.1128199367056228 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.89885884 +# PT2 -0.57833099 0.00000000 +# rPT2 -0.49936047 0.00000000 +# +# E+PT2 -225.47718982 0.00000000 +# E+rPT2 -225.39821931 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.898858836971 + Variance = 2.24049396005385 + PT norm = 0.397672360913612 + PT2 = -0.578330987420815 + rPT2 = -0.499360471288618 + E+PT2 = -225.477189824392 +/- 0.000000000000000E+000 + E+rPT2 = -225.398219308259 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.950940327713 + Vee = 239.704511335199 + Vecp = 0.000000000000000E+000 + T = 224.843220434479 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5255 -225.54303263 + -0.5526 -225.50963614 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.536793 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.544779 s ] [ CPU TIME: 1108.014636 s ] <<<<< .. + +* Energy of state 1 -224.9276984684508 +* S^2 of state 1 0.7346514043979692E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.346717 s ] [ CPU TIME: 1125.611717 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.347062 s ] [ CPU TIME: 1125.636625 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9276984684508 + +.. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.351659 s ] [ CPU TIME: 1155.638342 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.351962 s ] [ CPU TIME: 1155.638590 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) 0.4598622769117355E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -225.4746895564 0.00 2.1735638534 0.1452398814 0.3280 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.537342 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.860258 s ] [ CPU TIME: 1205.366055 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.537342 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.860552 s ] [ CPU TIME: 1205.366295 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 0.1620135464755402 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.92769847 +# PT2 -0.54699109 0.00000000 +# rPT2 -0.47762141 0.00000000 +# +# E+PT2 -225.47468956 0.00000000 +# E+rPT2 -225.40531988 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 7.346514043979692E-003 + E = -224.927698468451 + Variance = 2.17356385336308 + PT norm = 0.381103504901980 + PT2 = -0.546991087989530 + rPT2 = -0.477621410893987 + E+PT2 = -225.474689556440 +/- 0.000000000000000E+000 + E+rPT2 = -225.405319879345 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.964523820364 + Vee = 239.657944724017 + Vecp = 0.000000000000000E+000 + T = 224.874530906832 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4994 -225.56132408 + -0.5255 -225.55135118 + -0.5526 -225.52683191 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.537746 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.714662 s ] [ CPU TIME: 1311.329326 s ] <<<<< .. + +* Energy of state 1 -224.9575842908357 +* S^2 of state 1 0.7158738308333165E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.583336 s ] [ CPU TIME: 1343.147133 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.583715 s ] [ CPU TIME: 1343.174932 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9575842908357 + +.. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.618861 s ] [ CPU TIME: 1386.416176 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.619152 s ] [ CPU TIME: 1386.416412 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) 0.4815231263637543E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -225.4755413415 0.00 2.0804889146 0.1363109180 0.4356 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.537941 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.144299 s ] [ CPU TIME: 1455.755194 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.537941 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.144593 s ] [ CPU TIME: 1455.755435 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 0.2114477639735934 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.95758429 +# PT2 -0.51795705 0.00000000 +# rPT2 -0.45582335 0.00000000 +# +# E+PT2 -225.47554134 0.00000000 +# E+rPT2 -225.41340764 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 7.158738308333165E-003 + E = -224.957584290836 + Variance = 2.08048891458621 + PT norm = 0.369203084986273 + PT2 = -0.517957050666115 + rPT2 = -0.455823351230712 + E+PT2 = -225.475541341502 +/- 0.000000000000000E+000 + E+rPT2 = -225.413407642066 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.929669458827 + Vee = 239.581359995288 + Vecp = 0.000000000000000E+000 + T = 224.886375451640 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4776 -225.58253238 + -0.4994 -225.57226959 + -0.5255 -225.56149071 + -0.5526 -225.54123485 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.538544 GB ] [ VIRT MEM : 36.502869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.169649 s ] [ CPU TIME: 1530.973021 s ] <<<<< .. + +* Energy of state 1 -224.9919323363877 +* S^2 of state 1 0.5037521320882483E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 48 +* Number of unique alpha determinants 47 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.082987 s ] [ CPU TIME: 1562.853190 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.083379 s ] [ CPU TIME: 1562.881942 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9919323363877 + +.. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.127561 s ] [ CPU TIME: 1606.237485 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.127865 s ] [ CPU TIME: 1606.237732 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) 0.5248448252677918E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 78 -225.4740526468 0.00 1.9801292590 0.1244308372 0.6508 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.540504 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.085688 s ] [ CPU TIME: 1697.315015 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.540504 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.085986 s ] [ CPU TIME: 1697.315262 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 0.2674933709616463 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.99193234 +# PT2 -0.48212031 0.00000000 +# rPT2 -0.42876831 0.00000000 +# +# E+PT2 -225.47405265 0.00000000 +# E+rPT2 -225.42070065 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 5.037521320882483E-003 + E = -224.991932336388 + Variance = 1.98012925903704 + PT norm = 0.352747554480420 + PT2 = -0.482120310418398 + rPT2 = -0.428768310572498 + E+PT2 = -225.474052646806 +/- 0.000000000000000E+000 + E+rPT2 = -225.420700646960 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.936746179783 + Vee = 239.520721994491 + Vecp = 0.000000000000000E+000 + T = 224.919742127841 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4558 -225.53628020 + -0.4776 -225.55528750 + -0.4994 -225.55940953 + -0.5255 -225.55708392 + -0.5526 -225.54462564 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.542969 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.088154 s ] [ CPU TIME: 1772.858677 s ] <<<<< .. + +* Energy of state 1 -225.0345756146842 +* S^2 of state 1 0.1037118781986443E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 85 +* Number of unique alpha determinants 85 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.962950 s ] [ CPU TIME: 1804.742877 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.963335 s ] [ CPU TIME: 1804.771102 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0345756146842 + +.. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.007535 s ] [ CPU TIME: 1848.083584 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.007839 s ] [ CPU TIME: 1848.083822 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) 0.6114882230758667E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 143 -225.4686157877 0.347E-02 1.8243316857 0.1097604164 1.0015 + 154 -225.4727477526 0.00 1.8426193867 0.1106795654 1.0386 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.543537 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.116130 s ] [ CPU TIME: 1963.616196 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.543537 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.116423 s ] [ CPU TIME: 1963.616434 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 0.3355395391446007 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.03457561 +# PT2 -0.43817214 0.00000000 +# rPT2 -0.39450815 0.00000000 +# +# E+PT2 -225.47274775 0.00000000 +# E+rPT2 -225.42908376 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.037118781986443E-002 + E = -225.034575614684 + Variance = 1.84261938674588 + PT norm = 0.332685385029669 + PT2 = -0.438172137900502 + rPT2 = -0.394508147575247 + E+PT2 = -225.472747752585 +/- 0.000000000000000E+000 + E+rPT2 = -225.429083762259 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.968423959844 + Vee = 239.467420216643 + Vecp = 0.000000000000000E+000 + T = 224.962078407453 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4288 -225.52561592 + -0.4558 -225.52986693 + -0.4776 -225.54085893 + -0.4994 -225.54675110 + -0.5255 -225.54850977 + -0.5526 -225.54224361 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.548851 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.144283 s ] [ CPU TIME: 2041.370936 s ] <<<<< .. + +* Energy of state 1 -225.0838724942038 +* S^2 of state 1 0.1896210483832488E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 130 +* Number of unique alpha determinants 130 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.012115 s ] [ CPU TIME: 2073.116825 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.012497 s ] [ CPU TIME: 2073.144917 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0838724942038 + +.. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.019118 s ] [ CPU TIME: 2116.238304 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.019408 s ] [ CPU TIME: 2116.238539 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) 0.7847750186920166E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 152 -225.4683710969 0.369E-02 1.6519014299 0.0945827720 1.0025 + 313 -225.4744476013 0.00 1.7078618972 0.0951123634 1.6265 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.548950 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.340964 s ] [ CPU TIME: 2268.957022 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.548950 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.341286 s ] [ CPU TIME: 2268.957289 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 0.4106553227291674 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.08387249 +# PT2 -0.39057511 0.00000000 +# rPT2 -0.35665300 0.00000000 +# +# E+PT2 -225.47444760 0.00000000 +# E+rPT2 -225.44052549 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.896210483832488E-002 + E = -225.083872494204 + Variance = 1.70786189715580 + PT norm = 0.308402923783710 + PT2 = -0.390575107050678 + rPT2 = -0.356652997541412 + E+PT2 = -225.474447601254 +/- 0.000000000000000E+000 + E+rPT2 = -225.440525491745 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.007633654939 + Vee = 239.410128568234 + Vecp = 0.000000000000000E+000 + T = 225.009282871438 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3945 -225.54832396 + -0.4288 -225.53841352 + -0.4558 -225.53674364 + -0.4776 -225.54132895 + -0.4994 -225.54473986 + -0.5255 -225.54623857 + -0.5526 -225.54245529 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.560268 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.763310 s ] [ CPU TIME: 2341.832135 s ] <<<<< .. + +* Energy of state 1 -225.1421589564268 +* S^2 of state 1 0.1990426121189908E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 204 +* Number of unique alpha determinants 205 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.268917 s ] [ CPU TIME: 2366.287131 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.269306 s ] [ CPU TIME: 2366.315691 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.1421589564268 + +.. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.938027 s ] [ CPU TIME: 2403.328326 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.938319 s ] [ CPU TIME: 2403.328563 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) 0.1131348609924316E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.3893426424 0.891E-01 1.1917741622 0.0572846185 1.1012 + 387 -225.4769962970 0.376E-02 1.5287844840 0.0790598281 2.1085 + 629 -225.4789850518 0.00 1.5298499101 0.0796967876 3.0871 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.558006 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.858171 s ] [ CPU TIME: 2657.555272 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.558006 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.858466 s ] [ CPU TIME: 2657.555514 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 0.4958293131506614 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.14215896 +# PT2 -0.33682610 0.00000000 +# rPT2 -0.31196360 0.00000000 +# +# E+PT2 -225.47898505 0.00000000 +# E+rPT2 -225.45412256 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.990426121189908E-002 + E = -225.142158956427 + Variance = 1.52984991014733 + PT norm = 0.282306194776938 + PT2 = -0.336826095400088 + rPT2 = -0.311963598730211 + E+PT2 = -225.478985051827 +/- 0.000000000000000E+000 + E+rPT2 = -225.454122555157 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.003104752463 + Vee = 239.319724458239 + Vecp = 0.000000000000000E+000 + T = 225.036871616733 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3567 -225.54903967 + -0.3945 -225.54874859 + -0.4288 -225.54368467 + -0.4558 -225.54155892 + -0.4776 -225.54342429 + -0.4994 -225.54521399 + -0.5255 -225.54610772 + =========== =================== + +* Number of unique alpha determinants 345 +* Number of unique beta determinants 345 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.236900 s ] [ CPU TIME: 2729.810893 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.238096 s ] [ CPU TIME: 2729.879951 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.239318 s ] [ CPU TIME: 2729.967306 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.240144 s ] [ CPU TIME: 2730.026352 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.240499 s ] [ CPU TIME: 2730.052032 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) 0.2841301262378693E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.1423169925 0.019909 0.147E-01 + 2 -225.2011452193 0.017931 0.223E-03 + 3 -225.2019155638 0.017937 0.172E-04 + 4 -225.2019598614 0.018077 0.652E-05 + 5 -225.2019657177 0.018048 0.371E-06 + 6 -225.2019668377 0.018067 0.245E-07 + 7 -225.2019669428 0.018070 0.159E-08 + 8 -225.2019669491 0.018067 0.662E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.559933 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.296571 s ] [ CPU TIME: 2734.049197 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.559933 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.296983 s ] [ CPU TIME: 2734.079026 s ] <<<<< .. + +* Energy of state 1 -225.2019669491464 +* S^2 of state 1 0.1806723081336670E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.825098 s ] [ CPU TIME: 2759.408055 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.825486 s ] [ CPU TIME: 2759.436505 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.2019669491464 + +.. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.494674 s ] [ CPU TIME: 2796.354857 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.494978 s ] [ CPU TIME: 2796.355108 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1824638843536377E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.4848757367 0.256E-03 1.3436325212 0.0646703649 1.8254 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.558525 GB ] [ VIRT MEM : 36.670734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.267546 s ] [ CPU TIME: 2994.239810 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.558525 GB ] [ VIRT MEM : 36.670734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.267855 s ] [ CPU TIME: 2994.240065 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5797434642038354 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.20196695 +# PT2 -0.28294328 0.00020111 +# rPT2 -0.26575607 0.00018889 +# +# E+PT2 -225.48491023 0.00020111 +# E+rPT2 -225.46772302 0.00018889 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.806723081336670E-002 + E = -225.201966949146 + Variance = 1.34379269706683 + PT norm = 0.254308569629459 + PT2 = -0.282943276515935 + rPT2 = -0.265756074170064 + E+PT2 = -225.484910225662 +/- 2.011056354727064E-004 + E+rPT2 = -225.467723023316 +/- 1.888896065487262E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -852.996389139929 + Vee = 239.225688440194 + Vecp = 0.000000000000000E+000 + T = 225.064384029525 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3120 -225.54594420 + -0.3567 -225.54730721 + -0.3945 -225.54768703 + -0.4288 -225.54506446 + -0.4558 -225.54353145 + -0.4776 -225.54443333 + -0.4994 -225.54547524 + =========== =================== + +* Number of unique alpha determinants 610 +* Number of unique beta determinants 610 + +.. >>>>> [ RES MEM : 12.558647 GB ] [ VIRT MEM : 36.670734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.374682 s ] [ CPU TIME: 3069.965885 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) 0.5321692675352097E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.2022002937 0.017950 0.146E-01 + 2 -225.2590027022 0.016120 0.247E-03 + 3 -225.2600024926 0.016444 0.223E-04 + 4 -225.2600588349 0.016433 0.403E-05 + 5 -225.2600640233 0.016469 0.442E-06 + 6 -225.2600646744 0.016453 0.176E-07 + 7 -225.2600647363 0.016451 0.180E-08 + 8 -225.2600647432 0.016450 0.179E-09 + 9 -225.2600647439 0.016451 0.140E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.561974 GB ] [ VIRT MEM : 36.826515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.425233 s ] [ CPU TIME: 3073.586491 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.561974 GB ] [ VIRT MEM : 36.826515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.425637 s ] [ CPU TIME: 3073.615890 s ] <<<<< .. + +* Energy of state 1 -225.2600647438995 +* S^2 of state 1 0.1645050608000482E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.438722 s ] [ CPU TIME: 3112.814120 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.439123 s ] [ CPU TIME: 3112.843238 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.2600647438995 + +.. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.473001 s ] [ CPU TIME: 3156.133089 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.473299 s ] [ CPU TIME: 3156.133332 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3210977911949157E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.4951088649 0.702E-03 1.1901578803 0.0508820759 3.1814 + 14 -225.4950620175 0.171E-03 1.1903720264 0.0508690552 4.1941 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.576885 GB ] [ VIRT MEM : 36.854130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.711019 s ] [ CPU TIME: 3513.282268 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 12.576885 GB ] [ VIRT MEM : 36.854130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.711318 s ] [ CPU TIME: 3513.282513 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6550775808659576 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.26006474 +# PT2 -0.23499924 0.00012717 +# rPT2 -0.22362438 0.00012102 +# +# E+PT2 -225.49506399 0.00012717 +# E+rPT2 -225.48368913 0.00012102 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.645050608000482E-002 + E = -225.260064743900 + Variance = 1.19059901733371 + PT norm = 0.225534739506636 + PT2 = -0.234999244267925 + rPT2 = -0.223624384501114 + E+PT2 = -225.495063988167 +/- 1.271730376239005E-004 + E+rPT2 = -225.483689128401 +/- 1.210173775340238E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.008940921264 + Vee = 239.150237190256 + Vecp = 0.000000000000000E+000 + T = 225.094289266045 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2658 -225.56843319 + -0.3120 -225.55773983 + -0.3567 -225.55444975 + -0.3945 -225.55292576 + -0.4288 -225.55024977 + -0.4558 -225.54847447 + -0.4776 -225.54851846 + =========== =================== + +* Number of unique alpha determinants 1087 +* Number of unique beta determinants 1087 + +.. >>>>> [ RES MEM : 12.577148 GB ] [ VIRT MEM : 36.854130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.562594 s ] [ CPU TIME: 3589.598085 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) 0.1012590527534485E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.2600719646 0.016451 0.140E-01 + 2 -225.3164896593 0.014103 0.320E-03 + 3 -225.3176220294 0.014437 0.470E-04 + 4 -225.3176944621 0.014325 0.805E-05 + 5 -225.3177051573 0.014373 0.383E-06 + 6 -225.3177064014 0.014389 0.331E-07 + 7 -225.3177065294 0.014395 0.348E-08 + 8 -225.3177065437 0.014395 0.424E-09 + 9 -225.3177065455 0.014395 0.560E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.583820 GB ] [ VIRT MEM : 37.030849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.653298 s ] [ CPU TIME: 3596.101749 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.582355 GB ] [ VIRT MEM : 37.026943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.653960 s ] [ CPU TIME: 3596.149800 s ] <<<<< .. + +* Energy of state 1 -225.3177065454964 +* S^2 of state 1 0.1439477694845645E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.582592 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.316350 s ] [ CPU TIME: 3625.631838 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 12.582592 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.316748 s ] [ CPU TIME: 3625.660625 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.3177065454964 + +.. >>>>> [ RES MEM : 12.583347 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 263.976211 s ] [ CPU TIME: 3662.600693 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 12.583347 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 263.976515 s ] [ CPU TIME: 3662.600943 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5983614325523377E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5086810945 0.525E-03 1.0475032104 0.0384560312 6.3600 + 23 -225.5086765945 0.111E-03 1.0478651136 0.0384504489 7.4249 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.627731 GB ] [ VIRT MEM : 37.061424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.731215 s ] [ CPU TIME: 4281.297745 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 12.627731 GB ] [ VIRT MEM : 37.061424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.731525 s ] [ CPU TIME: 4281.298001 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 80 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7240222268694189 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.31770655 +# PT2 -0.19092723 0.00010617 +# rPT2 -0.18385876 0.00010224 +# +# E+PT2 -225.50863377 0.00010617 +# E+rPT2 -225.50156531 0.00010224 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.439477694845645E-002 + E = -225.317706545496 + Variance = 1.04750225768055 + PT norm = 0.196074157429486 + PT2 = -0.190927228589679 + rPT2 = -0.183858764557923 + E+PT2 = -225.508633774086 +/- 1.061688107182345E-004 + E+rPT2 = -225.501565310054 +/- 1.022382533776208E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.133893006189 + Vee = 239.148247128098 + Vecp = 0.000000000000000E+000 + T = 225.163589611532 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2236 -225.58421692 + -0.2658 -225.57698347 + -0.3120 -225.56790739 + -0.3567 -225.56306404 + -0.3945 -225.56031321 + -0.4288 -225.55730805 + -0.4558 -225.55519192 + =========== =================== + +* Number of unique alpha determinants 2010 +* Number of unique beta determinants 2010 + +.. >>>>> [ RES MEM : 12.628372 GB ] [ VIRT MEM : 37.061424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 287.829455 s ] [ CPU TIME: 4357.688389 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) 0.1964275166392326E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.3177165816 0.014396 0.115E-01 + 2 -225.3658166541 0.011017 0.274E-03 + 3 -225.3668694973 0.011444 0.371E-04 + 4 -225.3669439489 0.011423 0.782E-05 + 5 -225.3669556094 0.011467 0.865E-06 + 6 -225.3669579104 0.011477 0.788E-07 + 7 -225.3669582232 0.011481 0.952E-08 + 8 -225.3669582637 0.011481 0.131E-08 + 9 -225.3669582693 0.011481 0.166E-09 + 10 -225.3669582700 0.011481 0.183E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.644966 GB ] [ VIRT MEM : 37.261089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 288.054644 s ] [ CPU TIME: 4373.847697 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.641804 GB ] [ VIRT MEM : 37.256500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 288.055567 s ] [ CPU TIME: 4373.914572 s ] <<<<< .. + +* Energy of state 1 -225.3669582700429 +* S^2 of state 1 0.1148123089107854E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.637417 GB ] [ VIRT MEM : 37.250088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 290.256462 s ] [ CPU TIME: 4414.169820 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 12.637417 GB ] [ VIRT MEM : 37.250088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 290.256892 s ] [ CPU TIME: 4414.200340 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -225.3669582700429 + +.. >>>>> [ RES MEM : 12.640362 GB ] [ VIRT MEM : 37.253525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.310663 s ] [ CPU TIME: 4457.587575 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 12.640362 GB ] [ VIRT MEM : 37.253525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.310988 s ] [ CPU TIME: 4457.587846 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 +* Number of tasks 10544 +* Number of fragmented tasks 304 +* Number of threads for PT2 72 +* Memory (Gb) 0.1153250515460968 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5201261589 0.112E-02 0.9133219893 0.0284537465 6.1433 + 9 -225.5209068058 0.322E-03 0.9199374708 0.0285437637 7.3209 + 14 -225.5210345122 0.288E-03 0.9220111254 0.0285429265 8.8992 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.774921 GB ] [ VIRT MEM : 37.383286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.424496 s ] [ CPU TIME: 5201.910449 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 12.774921 GB ] [ VIRT MEM : 37.383286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.424822 s ] [ CPU TIME: 5201.910721 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 92 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7801748893387174 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.36695827 +# PT2 -0.15406075 0.00016968 +# rPT2 -0.14978612 0.00016497 +# +# E+PT2 -225.52101902 0.00016968 +# E+rPT2 -225.51674439 0.00016497 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.148123089107854E-002 + E = -225.366958270043 + Variance = 0.922066624484764 + PT norm = 0.168932512393239 + PT2 = -0.154060746779746 + rPT2 = -0.149786121426393 + E+PT2 = -225.521019016823 +/- 1.696821453920545E-004 + E+rPT2 = -225.516744391469 +/- 1.649740830473931E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.130121714112 + Vee = 239.077106296377 + Vecp = 0.000000000000000E+000 + T = 225.181707426628 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1839 -225.58347287 + -0.2236 -225.58383366 + -0.2658 -225.57984058 + -0.3120 -225.57326755 + -0.3567 -225.56877748 + -0.3945 -225.56586536 + -0.4288 -225.56294249 + =========== =================== + +* Number of unique alpha determinants 3897 +* Number of unique beta determinants 3897 + +.. >>>>> [ RES MEM : 12.776566 GB ] [ VIRT MEM : 37.379379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 318.505525 s ] [ CPU TIME: 5281.615187 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) 0.3879756480455399E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.3669638239 0.011479 0.888E-02 + 2 -225.4061036872 0.007184 0.279E-03 + 3 -225.4070714492 0.007242 0.550E-04 + 4 -225.4071528572 0.007145 0.818E-05 + 5 -225.4071673281 0.007115 0.596E-06 + 6 -225.4071695573 0.007094 0.681E-07 + 7 -225.4071698605 0.007086 0.989E-08 + 8 -225.4071699038 0.007083 0.125E-08 + 9 -225.4071699092 0.007082 0.142E-09 + 10 -225.4071699098 0.007082 0.154E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.802483 GB ] [ VIRT MEM : 37.498501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 319.092468 s ] [ CPU TIME: 5323.728297 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.792412 GB ] [ VIRT MEM : 37.484631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 319.094186 s ] [ CPU TIME: 5323.852108 s ] <<<<< .. + +* Energy of state 1 -225.4071699098147 +* S^2 of state 1 0.7082098989950046E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.786446 GB ] [ VIRT MEM : 37.475349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.322388 s ] [ CPU TIME: 5369.881004 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 12.786446 GB ] [ VIRT MEM : 37.475349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.322826 s ] [ CPU TIME: 5369.913100 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -225.4071699098147 + +.. >>>>> [ RES MEM : 12.784542 GB ] [ VIRT MEM : 37.470001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.365132 s ] [ CPU TIME: 5413.439727 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 12.784542 GB ] [ VIRT MEM : 37.470001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.365482 s ] [ CPU TIME: 5413.440022 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21180 +* Number of fragmented tasks 350 +* Number of threads for PT2 72 +* Memory (Gb) 0.2262656152248383 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5332563381 0.104E-02 0.8235356923 0.0212879024 8.0084 + 7 -225.5332683881 0.641E-03 0.8211469129 0.0213395643 9.7363 + 9 -225.5328440038 0.561E-03 0.8173683260 0.0212908181 10.7764 + 12 -225.5328971514 0.452E-03 0.8186540056 0.0212849372 12.0698 + 14 -225.5329974546 0.390E-03 0.8195255004 0.0212964993 13.5623 + 18 -225.5329318477 0.268E-03 0.8197403816 0.0212763155 14.7705 + 20 -225.5328319266 0.257E-03 0.8187005136 0.0212672254 16.4543 + 24 -225.5327920054 0.217E-03 0.8183109945 0.0212628252 17.5924 + 27 -225.5328407908 0.207E-03 0.8187517487 0.0212687826 18.8352 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.035305 GB ] [ VIRT MEM : 37.691772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 353.534482 s ] [ CPU TIME: 6909.759966 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.035305 GB ] [ VIRT MEM : 37.691772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 353.534844 s ] [ CPU TIME: 6909.760261 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 0.8228344356343690 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.40716991 +# PT2 -0.12573733 0.00018631 +# rPT2 -0.12311785 0.00018242 +# +# E+PT2 -225.53290724 0.00018631 +# E+rPT2 -225.53028776 0.00018242 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 7.082098989950046E-003 + E = -225.407169909815 + Variance = 0.819396766486315 + PT norm = 0.145863475289262 + PT2 = -0.125737325239715 + rPT2 = -0.123117850953659 + E+PT2 = -225.532907235054 +/- 1.863057563820488E-004 + E+rPT2 = -225.530287760768 +/- 1.824244654665888E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.087062830109 + Vee = 238.995937307853 + Vecp = 0.000000000000000E+000 + T = 225.179605891378 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1498 -225.59281264 + -0.1839 -225.58800628 + -0.2236 -225.58644843 + -0.2658 -225.58303864 + -0.3120 -225.57767059 + -0.3567 -225.57355395 + -0.3945 -225.57067412 + =========== =================== + +* Number of unique alpha determinants 7503 +* Number of unique beta determinants 7504 + +.. >>>>> [ RES MEM : 13.038239 GB ] [ VIRT MEM : 37.691772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359.967996 s ] [ CPU TIME: 7015.799892 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) 0.7661384716629982E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4071728724 0.007083 0.623E-02 + 2 -225.4361956468 0.004779 0.266E-03 + 3 -225.4369272729 0.004884 0.647E-04 + 4 -225.4370105621 0.004870 0.583E-05 + 5 -225.4370255412 0.004858 0.485E-06 + 6 -225.4370276738 0.004853 0.707E-07 + 7 -225.4370280000 0.004850 0.113E-07 + 8 -225.4370280520 0.004848 0.166E-08 + 9 -225.4370280595 0.004847 0.233E-09 + 10 -225.4370280606 0.004847 0.310E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.080074 GB ] [ VIRT MEM : 37.736641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 361.674533 s ] [ CPU TIME: 7138.366055 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.060013 GB ] [ VIRT MEM : 37.708801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 361.677597 s ] [ CPU TIME: 7138.586610 s ] <<<<< .. + +* Energy of state 1 -225.4370280605655 +* S^2 of state 1 0.4847288633571340E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.063831 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 365.461496 s ] [ CPU TIME: 7203.300138 s ] <<<<< .. + +* Number of generators 40958 + +.. >>>>> [ RES MEM : 13.063831 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 365.462000 s ] [ CPU TIME: 7203.336564 s ] <<<<< .. + +* Number of selectors 40958 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -225.4370280605655 + +.. >>>>> [ RES MEM : 13.064583 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 368.481620 s ] [ CPU TIME: 7247.104622 s ] <<<<< .. + +* Number of generators 40958 + +.. >>>>> [ RES MEM : 13.064583 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 368.481992 s ] [ CPU TIME: 7247.104970 s ] <<<<< .. + +* Number of selectors 40958 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 46992 +* Number of fragmented tasks 4954 +* Number of threads for PT2 72 +* Memory (Gb) 0.4481462115794420 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5429903737 0.130E-02 0.7413882323 0.0164363714 9.6821 + 5 -225.5428777246 0.701E-03 0.7404935710 0.0164233546 12.0617 + 7 -225.5426696154 0.451E-03 0.7395280684 0.0163836580 13.2276 + 8 -225.5423823093 0.489E-03 0.7375722604 0.0163406336 14.5328 + 9 -225.5427597437 0.603E-03 0.7410989558 0.0163843824 17.6919 + 14 -225.5428823751 0.481E-03 0.7422954008 0.0163958261 19.4825 + 17 -225.5430804856 0.431E-03 0.7438930379 0.0164212610 20.7647 + 19 -225.5429781364 0.372E-03 0.7427467175 0.0164120354 23.2307 + 22 -225.5428395403 0.349E-03 0.7415043737 0.0163958259 24.3617 + 26 -225.5427512029 0.307E-03 0.7409984069 0.0163808606 25.6375 + 27 -225.5428437514 0.276E-03 0.7416578993 0.0163937243 27.2887 + 28 -225.5429021509 0.272E-03 0.7420549091 0.0164017178 28.5862 + 30 -225.5429403631 0.281E-03 0.7421704794 0.0164092169 30.0634 + 33 -225.5429734504 0.252E-03 0.7424559039 0.0164125615 31.7723 + 36 -225.5428650078 0.228E-03 0.7414271543 0.0164012939 33.2224 + 39 -225.5428093656 0.203E-03 0.7407068326 0.0163983580 34.2573 + 42 -225.5428515341 0.200E-03 0.7407874144 0.0164077749 36.8099 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.365875 GB ] [ VIRT MEM : 37.956661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 415.427677 s ] [ CPU TIME: 10000.638702 s ] <<<<< .. + +* Number of generators 40958 + +.. >>>>> [ RES MEM : 13.365875 GB ] [ VIRT MEM : 37.956661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 415.428090 s ] [ CPU TIME: 10000.639057 s ] <<<<< .. + +* Number of selectors 40958 +* 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 0.8524552556920796 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.43702806 +# PT2 -0.10584747 0.00019613 +# rPT2 -0.10413854 0.00019296 +# +# E+PT2 -225.54287553 0.00019613 +# E+rPT2 -225.54116660 0.00019296 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.847288633571340E-003 + E = -225.437028060566 + Variance = 0.741026740835872 + PT norm = 0.128102226015571 + PT2 = -0.105847471175147 + rPT2 = -0.104138538973359 + E+PT2 = -225.542875531741 +/- 1.961302238533429E-004 + E+rPT2 = -225.541166599539 +/- 1.929636554737147E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.100981109392 + Vee = 238.959788870582 + Vecp = 0.000000000000000E+000 + T = 225.199814457180 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1231 -225.60085825 + -0.1498 -225.59641897 + -0.1839 -225.59178125 + -0.2236 -225.58943348 + -0.2658 -225.58617179 + -0.3120 -225.58145203 + -0.3567 -225.57762362 + =========== =================== + +* Number of unique alpha determinants 14307 +* Number of unique beta determinants 14326 + +.. >>>>> [ RES MEM : 13.369621 GB ] [ VIRT MEM : 37.956661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 421.933820 s ] [ CPU TIME: 10113.716390 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) 0.1510883830487728 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4370289333 0.004847 0.423E-02 + 2 -225.4582771752 0.003429 0.241E-03 + 3 -225.4588757595 0.003537 0.579E-04 + 4 -225.4589560696 0.003553 0.509E-05 + 5 -225.4589705675 0.003552 0.429E-06 + 6 -225.4589725365 0.003554 0.644E-07 + 7 -225.4589728371 0.003554 0.113E-07 + 8 -225.4589728916 0.003554 0.192E-08 + 9 -225.4589729005 0.003554 0.298E-09 + 10 -225.4589729018 0.003554 0.481E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.451813 GB ] [ VIRT MEM : 38.055389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.172789 s ] [ CPU TIME: 10489.974462 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.411739 GB ] [ VIRT MEM : 37.999718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.178407 s ] [ CPU TIME: 10490.378481 s ] <<<<< .. + +* Energy of state 1 -225.4589729018354 +* S^2 of state 1 0.3553702438936347E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.381897 GB ] [ VIRT MEM : 37.964520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.225139 s ] [ CPU TIME: 10563.048663 s ] <<<<< .. + +* Number of generators 81918 + +.. >>>>> [ RES MEM : 13.381897 GB ] [ VIRT MEM : 37.964520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.225724 s ] [ CPU TIME: 10563.091247 s ] <<<<< .. + +* Number of selectors 81918 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -225.4589729018354 + +.. >>>>> [ RES MEM : 13.390663 GB ] [ VIRT MEM : 37.974308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.281651 s ] [ CPU TIME: 10607.842663 s ] <<<<< .. + +* Number of generators 81918 + +.. >>>>> [ RES MEM : 13.390663 GB ] [ VIRT MEM : 37.974308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.282170 s ] [ CPU TIME: 10607.843122 s ] <<<<< .. + +* Number of selectors 81918 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 96092 +* Number of fragmented tasks 5989 +* Number of threads for PT2 72 +* Memory (Gb) 0.8919075126200915 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5505975687 0.160E-02 0.6801291608 0.0131622606 14.2071 + 4 -225.5503927934 0.113E-02 0.6785164519 0.0131341371 16.0943 + 5 -225.5502892832 0.826E-03 0.6773951175 0.0131236339 18.9557 + 6 -225.5506494937 0.648E-03 0.6792155573 0.0131882172 20.8834 + 7 -225.5504397994 0.584E-03 0.6779767815 0.0131520276 22.9353 + 8 -225.5504234594 0.475E-03 0.6771095475 0.0131624332 24.2762 + 9 -225.5503694594 0.371E-03 0.6762921286 0.0131612776 25.2873 + 10 -225.5503571239 0.306E-03 0.6763989812 0.0131557571 26.6507 + 12 -225.5502893558 0.298E-03 0.6749940885 0.0131601080 28.4313 + 13 -225.5501136082 0.330E-03 0.6742262064 0.0131265165 30.0973 + 14 -225.5504870647 0.447E-03 0.6782757957 0.0131609008 31.2294 + 17 -225.5507502707 0.402E-03 0.6808544363 0.0131873503 33.1713 + 19 -225.5507191566 0.365E-03 0.6801469572 0.0131892865 36.3925 + 20 -225.5507856633 0.350E-03 0.6804926922 0.0132006397 37.8536 + 23 -225.5508398623 0.317E-03 0.6812054119 0.0132032121 39.7206 + 24 -225.5507426852 0.319E-03 0.6802605906 0.0131929481 40.8185 + 27 -225.5506665997 0.311E-03 0.6799455293 0.0131782898 43.6703 + 28 -225.5507550063 0.312E-03 0.6807471054 0.0131881593 45.3592 + 30 -225.5507875493 0.280E-03 0.6809213282 0.0131934691 48.0123 + 32 -225.5508258099 0.227E-03 0.6816102605 0.0131936390 50.2809 + 35 -225.5508585472 0.175E-03 0.6819198460 0.0131967386 52.6714 + 38 -225.5509199095 0.166E-03 0.6826180055 0.0132025343 54.4860 + 41 -225.5508767122 0.151E-03 0.6821086201 0.0131994873 56.0139 + 42 -225.5509079203 0.151E-03 0.6823864278 0.0132032009 57.6721 + 43 -225.5509372050 0.150E-03 0.6825917067 0.0132075059 59.7600 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.167686 GB ] [ VIRT MEM : 38.648159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.935253 s ] [ CPU TIME: 14925.396637 s ] <<<<< .. + +* Number of generators 81918 + +.. >>>>> [ RES MEM : 14.167686 GB ] [ VIRT MEM : 38.648159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.935747 s ] [ CPU TIME: 14925.397071 s ] <<<<< .. + +* Number of selectors 81918 +* 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 0.8729555078792304 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.45897290 +# PT2 -0.09195581 0.00013016 +# rPT2 -0.09075720 0.00012846 +# +# E+PT2 -225.55092871 0.00013016 +# E+rPT2 -225.54973011 0.00012846 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 3.553702438936347E-003 + E = -225.458972901835 + Variance = 0.682470513658007 + PT norm = 0.114920593149782 + PT2 = -9.195581179657566E-002 + rPT2 = -9.075720474265478E-002 + E+PT2 = -225.550928713632 +/- 1.301600160288684E-004 + E+rPT2 = -225.549730106578 +/- 1.284634325253071E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.088377240429 + Vee = 238.908060214670 + Vecp = 0.000000000000000E+000 + T = 225.216994402859 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1041 -225.60781101 + -0.1231 -225.60388659 + -0.1498 -225.59950566 + -0.1839 -225.59497548 + -0.2236 -225.59223890 + -0.2658 -225.58903339 + -0.3120 -225.58471183 + =========== =================== + +* Number of unique beta determinants 27044 +* Number of unique alpha determinants 27016 + +.. >>>>> [ RES MEM : 14.182503 GB ] [ VIRT MEM : 38.651127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.619722 s ] [ CPU TIME: 15127.799948 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) 0.2973019070923328 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4589731343 0.003554 0.273E-02 + 2 -225.4737865235 0.002475 0.188E-03 + 3 -225.4742413239 0.002521 0.456E-04 + 4 -225.4743097658 0.002523 0.459E-05 + 5 -225.4743237885 0.002510 0.449E-06 + 6 -225.4743259983 0.002510 0.789E-07 + 7 -225.4743263974 0.002511 0.163E-07 + 8 -225.4743264795 0.002512 0.299E-08 + 9 -225.4743264932 0.002512 0.462E-09 + 10 -225.4743264952 0.002512 0.715E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.343967 GB ] [ VIRT MEM : 38.844330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 598.968328 s ] [ CPU TIME: 16336.582990 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.263546 GB ] [ VIRT MEM : 38.733482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 598.979362 s ] [ CPU TIME: 16337.376741 s ] <<<<< .. + +* Energy of state 1 -225.4743264952406 +* S^2 of state 1 0.2511578392083430E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.194050 GB ] [ VIRT MEM : 38.659748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 603.047617 s ] [ CPU TIME: 16424.873936 s ] <<<<< .. + +* Number of generators 163835 + +.. >>>>> [ RES MEM : 14.194050 GB ] [ VIRT MEM : 38.659748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 603.048435 s ] [ CPU TIME: 16424.932903 s ] <<<<< .. + +* Number of selectors 163835 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -225.4743264952406 + +.. >>>>> [ RES MEM : 14.214985 GB ] [ VIRT MEM : 38.679775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 606.147807 s ] [ CPU TIME: 16470.829382 s ] <<<<< .. + +* Number of generators 163835 + +.. >>>>> [ RES MEM : 14.214985 GB ] [ VIRT MEM : 38.679775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 606.148506 s ] [ CPU TIME: 16470.830021 s ] <<<<< .. + +* Number of selectors 163835 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 189432 +* Number of fragmented tasks 6903 +* Number of threads for PT2 72 +* Memory (Gb) 1.779430033452809 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5564485037 0.975E-03 0.6295462891 0.0112266893 27.2453 + 4 -225.5566300305 0.691E-03 0.6319880003 0.0112291246 31.4303 + 6 -225.5562142034 0.752E-03 0.6287953644 0.0111742747 35.0303 + 7 -225.5561837075 0.636E-03 0.6277274860 0.0111809269 39.4724 + 8 -225.5560788458 0.565E-03 0.6274870162 0.0111575135 41.5866 + 9 -225.5562082770 0.549E-03 0.6296641239 0.0111574373 44.2950 + 10 -225.5562797139 0.524E-03 0.6308047211 0.0111585084 46.7296 + 11 -225.5562491162 0.480E-03 0.6303914675 0.0111546158 48.6291 + 13 -225.5562598191 0.403E-03 0.6301606477 0.0111644707 52.2603 + 15 -225.5566175494 0.433E-03 0.6339166013 0.0111962354 57.4294 + 19 -225.5567286277 0.381E-03 0.6354172717 0.0112000673 62.0479 + 20 -225.5569380975 0.419E-03 0.6375779114 0.0112210017 64.5363 + 21 -225.5568724207 0.409E-03 0.6369514355 0.0112134252 65.7243 + 22 -225.5567715040 0.403E-03 0.6357322435 0.0112067249 66.7543 + 25 -225.5568074926 0.358E-03 0.6362337644 0.0112082977 71.1700 + 27 -225.5566470697 0.344E-03 0.6347849500 0.0111897953 76.2123 + 28 -225.5567043301 0.318E-03 0.6353350383 0.0111964282 79.7173 + 32 -225.5567970224 0.227E-03 0.6360419689 0.0112088490 82.4123 + 33 -225.5568507660 0.227E-03 0.6367138128 0.0112129571 86.1753 + 34 -225.5568874963 0.218E-03 0.6373618193 0.0112124915 89.0465 + 37 -225.5569075326 0.205E-03 0.6373690897 0.0112171346 91.9416 + 38 -225.5569634821 0.192E-03 0.6378460539 0.0112241696 93.1825 + 41 -225.5570090744 0.196E-03 0.6382565432 0.0112302233 94.9369 + 43 -225.5571268544 0.208E-03 0.6393241561 0.0112435541 97.5971 + 44 -225.5571739092 0.192E-03 0.6399158610 0.0112474253 101.2113 + 48 -225.5572610354 0.183E-03 0.6407508206 0.0112566153 103.5393 + 49 -225.5573025328 0.184E-03 0.6411892646 0.0112607430 105.3955 + 52 -225.5573125884 0.186E-03 0.6413367295 0.0112607692 107.7046 + 53 -225.5573113274 0.180E-03 0.6413098826 0.0112605263 111.3826 + 61 -225.5573337212 0.164E-03 0.6413302406 0.0112648606 113.6940 + 62 -225.5573437402 0.162E-03 0.6413550452 0.0112668249 115.0502 + 63 -225.5573694605 0.161E-03 0.6416098560 0.0112695920 118.1790 + 68 -225.5574241783 0.156E-03 0.6420365035 0.0112768661 119.4902 + 69 -225.5574226827 0.154E-03 0.6419206341 0.0112779365 122.2453 + 71 -225.5573928778 0.151E-03 0.6415926566 0.0112754556 123.6370 + 73 -225.5573564632 0.150E-03 0.6411718956 0.0112727850 124.6948 + 76 -225.5573175254 0.146E-03 0.6408123294 0.0112683626 125.7134 + 77 -225.5572935716 0.146E-03 0.6405570966 0.0112661519 127.2609 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.809364 GB ] [ VIRT MEM : 38.989952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.531387 s ] [ CPU TIME: 25626.214635 s ] <<<<< .. + +* Number of generators 163835 + +.. >>>>> [ RES MEM : 14.809364 GB ] [ VIRT MEM : 38.989952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.532077 s ] [ CPU TIME: 25626.215265 s ] <<<<< .. + +* Number of selectors 163835 +* 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 0.8862117309600439 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.47432650 +# PT2 -0.08296708 0.00014571 +# rPT2 -0.08204277 0.00014409 +# +# E+PT2 -225.55729357 0.00014571 +# E+rPT2 -225.55636927 0.00014409 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.511578392083430E-003 + E = -225.474326495241 + Variance = 0.640557096593542 + PT norm = 0.106142130560525 + PT2 = -8.296707638777673E-002 + rPT2 = -8.204277007941210E-002 + E+PT2 = -225.557293571628 +/- 1.457136834878626E-004 + E+rPT2 = -225.556369265320 +/- 1.440903398348527E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.064271735231 + Vee = 238.862485668555 + Vecp = 0.000000000000000E+000 + T = 225.223109850371 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0908 -225.61887418 + -0.1041 -225.61223023 + -0.1231 -225.60733164 + -0.1498 -225.60258962 + -0.1839 -225.59795510 + -0.2236 -225.59492375 + -0.2658 -225.59170452 + =========== =================== + +* Number of unique beta determinants 50832 +* Number of unique alpha determinants 50773 + +.. >>>>> [ RES MEM : 14.811478 GB ] [ VIRT MEM : 38.969437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 758.215851 s ] [ CPU TIME: 26024.244469 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) 0.5848605073988438 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4743266360 0.002512 0.161E-02 + 2 -225.4837186418 0.002082 0.120E-03 + 3 -225.4840247516 0.002136 0.296E-04 + 4 -225.4840729417 0.002142 0.377E-05 + 5 -225.4840845589 0.002128 0.407E-06 + 6 -225.4840867173 0.002128 0.834E-07 + 7 -225.4840871726 0.002130 0.191E-07 + 8 -225.4840872721 0.002130 0.372E-08 + 9 -225.4840872895 0.002130 0.645E-09 + 10 -225.4840872924 0.002130 0.119E-09 + 11 -225.4840872930 0.002130 0.228E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.861549 GB ] [ VIRT MEM : 39.063736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 876.087612 s ] [ CPU TIME: 29500.041475 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.539452 GB ] [ VIRT MEM : 38.696049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 876.175123 s ] [ CPU TIME: 29506.326910 s ] <<<<< .. + +* Energy of state 1 -225.4840872929674 +* S^2 of state 1 0.2130306754532574E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.539848 GB ] [ VIRT MEM : 38.692543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 882.768847 s ] [ CPU TIME: 29612.655256 s ] <<<<< .. + +* Number of generators 327660 + +.. >>>>> [ RES MEM : 14.539848 GB ] [ VIRT MEM : 38.692543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 882.770012 s ] [ CPU TIME: 29612.739714 s ] <<<<< .. + +* Number of selectors 327660 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -225.4840872929674 + +.. >>>>> [ RES MEM : 14.536221 GB ] [ VIRT MEM : 38.680336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 886.138300 s ] [ CPU TIME: 29661.005582 s ] <<<<< .. + +* Number of generators 327660 + +.. >>>>> [ RES MEM : 14.536221 GB ] [ VIRT MEM : 38.680336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 886.139357 s ] [ CPU TIME: 29661.006581 s ] <<<<< .. + +* Number of selectors 327660 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 369276 +* Number of fragmented tasks 7674 +* Number of threads for PT2 72 +* Memory (Gb) 3.554474831372500 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5609255083 0.344E-03 0.6120542326 0.0100059367 58.6602 + 5 -225.5605691138 0.311E-03 0.6054487540 0.0100118472 60.2043 + 6 -225.5600607368 0.697E-03 0.6003713511 0.0099626040 70.1330 + 7 -225.5601947146 0.576E-03 0.6022653209 0.0099648783 74.5552 + 8 -225.5603827140 0.632E-03 0.6042076574 0.0099803842 82.4191 + 10 -225.5604323482 0.414E-03 0.6025327278 0.0100175001 84.7222 + 11 -225.5602641315 0.406E-03 0.6008238292 0.0099989620 87.7272 + 14 -225.5603113238 0.360E-03 0.6018286860 0.0099968473 98.0801 + 15 -225.5603135339 0.375E-03 0.6016260235 0.0100012444 100.0159 + 18 -225.5605558356 0.369E-03 0.6029889323 0.0100467411 102.7661 + 19 -225.5606585914 0.364E-03 0.6042800894 0.0100553468 106.9241 + 20 -225.5606850577 0.345E-03 0.6044938526 0.0100594154 117.6600 + 22 -225.5608135705 0.325E-03 0.6055969558 0.0100766809 120.2371 + 23 -225.5609491753 0.313E-03 0.6071436917 0.0100901291 121.4774 + 25 -225.5608913326 0.290E-03 0.6066939503 0.0100813798 123.5411 + 26 -225.5609204136 0.280E-03 0.6073029115 0.0100788910 127.3250 + 27 -225.5608994364 0.287E-03 0.6073370397 0.0100728885 135.2962 + 30 -225.5610948239 0.308E-03 0.6090763577 0.0100956843 143.2900 + 32 -225.5609605768 0.290E-03 0.6084748671 0.0100717398 146.9257 + 33 -225.5609491662 0.281E-03 0.6081380706 0.0100737648 150.1924 + 34 -225.5610136539 0.274E-03 0.6086225464 0.0100825659 153.4011 + 35 -225.5610838764 0.275E-03 0.6090727398 0.0100937913 155.7873 + 36 -225.5610098017 0.272E-03 0.6081145991 0.0100888204 160.7462 + 41 -225.5613008357 0.255E-03 0.6110313695 0.0101167317 166.1411 + 42 -225.5613250778 0.250E-03 0.6111716032 0.0101203588 170.9463 + 46 -225.5613757391 0.233E-03 0.6120183620 0.0101197900 176.3731 + 47 -225.5613633097 0.228E-03 0.6118077552 0.0101195193 178.7477 + 48 -225.5613368292 0.215E-03 0.6114411096 0.0101185978 182.3632 + 51 -225.5613966692 0.210E-03 0.6118476837 0.0101267567 183.9323 + 52 -225.5614019690 0.206E-03 0.6119934517 0.0101262723 186.0123 + 53 -225.5614821033 0.225E-03 0.6129604755 0.0101320848 188.3300 + 54 -225.5615067912 0.222E-03 0.6131601335 0.0101356930 189.3390 + 55 -225.5615490566 0.222E-03 0.6135905061 0.0101396324 194.6320 + 59 -225.5615281830 0.205E-03 0.6137321873 0.0101324959 198.1700 + 62 -225.5615520808 0.197E-03 0.6138283039 0.0101368373 203.7569 + 63 -225.5615594116 0.194E-03 0.6139121712 0.0101371045 205.9760 + 69 -225.5615347029 0.190E-03 0.6137805491 0.0101330578 218.8210 + 76 -225.5615680098 0.171E-03 0.6141494012 0.0101354236 224.4941 + 80 -225.5615234845 0.169E-03 0.6137120292 0.0101311139 230.0781 + 87 -225.5614770488 0.163E-03 0.6132077523 0.0101271363 235.8154 + 91 -225.5614642429 0.161E-03 0.6130434684 0.0101261439 237.3610 + 92 -225.5614694467 0.159E-03 0.6131219699 0.0101266004 240.0625 + 95 -225.5614479838 0.156E-03 0.6129670889 0.0101237540 243.9221 + 98 -225.5613923979 0.155E-03 0.6123796244 0.0101186425 250.2211 + 100 -225.5614069360 0.154E-03 0.6124967626 0.0101204156 254.5674 + 101 -225.5613823658 0.155E-03 0.6122299250 0.0101182248 257.8193 + 105 -225.5613857647 0.150E-03 0.6121334524 0.0101199677 261.5806 + 109 -225.5613749609 0.148E-03 0.6120191989 0.0101188762 265.2605 + 115 -225.5613893967 0.142E-03 0.6122342308 0.0101194249 271.1906 + 120 -225.5613862270 0.137E-03 0.6122267008 0.0101186798 275.1855 + 124 -225.5613857361 0.135E-03 0.6122350813 0.0101182327 278.5761 + 125 -225.5613877145 0.134E-03 0.6122325767 0.0101186770 281.4218 + 126 -225.5613884923 0.132E-03 0.6122116110 0.0101191634 283.8217 + 134 -225.5613432311 0.130E-03 0.6117884570 0.0101139055 293.4943 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.043537 GB ] [ VIRT MEM : 38.941113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1190.278356 s ] [ CPU TIME: 50760.034693 s ] <<<<< .. + +* Number of generators 327660 + +.. >>>>> [ RES MEM : 15.043537 GB ] [ VIRT MEM : 38.941113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1190.279421 s ] [ CPU TIME: 50760.035699 s ] <<<<< .. + +* Number of selectors 327660 +* 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 0.8945333507189871 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.48408729 +# PT2 -0.07725979 0.00012869 +# rPT2 -0.07648618 0.00012740 +# +# E+PT2 -225.56134709 0.00012869 +# E+rPT2 -225.56057347 0.00012740 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.130306754532574E-003 + E = -225.484087292967 + Variance = 0.611818213128278 + PT norm = 0.100570309858457 + PT2 = -7.725979251992798E-002 + rPT2 = -7.648618166124249E-002 + E+PT2 = -225.561347085487 +/- 1.286866062198445E-004 + E+rPT2 = -225.560573474629 +/- 1.273980529802875E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.048581599818 + Vee = 238.833360552112 + Vecp = 0.000000000000000E+000 + T = 225.226784033675 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0820 -225.61844422 + -0.0908 -225.61870994 + -0.1041 -225.61398284 + -0.1231 -225.60936994 + -0.1498 -225.60471058 + -0.1839 -225.60014767 + -0.2236 -225.59701005 + =========== =================== + +* Number of unique beta determinants 96528 +* Number of unique alpha determinants 97025 + +.. >>>>> [ RES MEM : 15.243679 GB ] [ VIRT MEM : 39.070061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1220.817409 s ] [ CPU TIME: 51840.983223 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) 1.155892111361027 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4840873218 0.002130 0.814E-03 + 2 -225.4893857117 0.002124 0.628E-04 + 3 -225.4895650129 0.002175 0.155E-04 + 4 -225.4895911884 0.002179 0.228E-05 + 5 -225.4895978302 0.002166 0.236E-06 + 6 -225.4895991056 0.002164 0.501E-07 + 7 -225.4895993865 0.002165 0.125E-07 + 8 -225.4895994540 0.002166 0.271E-08 + 9 -225.4895994674 0.002166 0.517E-09 + 10 -225.4895994699 0.002166 0.964E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.835392 GB ] [ VIRT MEM : 39.778572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1413.019885 s ] [ CPU TIME: 61195.689200 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.220127 GB ] [ VIRT MEM : 39.044674 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1413.091045 s ] [ CPU TIME: 61200.375035 s ] <<<<< .. + +* Energy of state 1 -225.4895994698841 +* S^2 of state 1 0.2165896414779518E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.106255 GB ] [ VIRT MEM : 38.924534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1423.130688 s ] [ CPU TIME: 61361.006132 s ] <<<<< .. + +* Number of generators 655326 + +.. >>>>> [ RES MEM : 15.106255 GB ] [ VIRT MEM : 38.924534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1423.132617 s ] [ CPU TIME: 61361.141141 s ] <<<<< .. + +* Number of selectors 655326 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -225.4895994698841 + +.. >>>>> [ RES MEM : 15.237926 GB ] [ VIRT MEM : 39.042728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1426.449514 s ] [ CPU TIME: 61415.987018 s ] <<<<< .. + +* Number of generators 655326 + +.. >>>>> [ RES MEM : 15.237926 GB ] [ VIRT MEM : 39.042728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1426.451288 s ] [ CPU TIME: 61415.988729 s ] <<<<< .. + +* Number of selectors 655326 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 736098 +* Number of fragmented tasks 8208 +* Number of threads for PT2 72 +* Memory (Gb) 7.104601636603475 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5638301851 0.167E-02 0.5944813253 0.0095656342 111.2835 + 4 -225.5632142756 0.129E-02 0.5890140373 0.0094833931 124.9642 + 5 -225.5632500660 0.945E-03 0.5891299453 0.0094889289 136.5812 + 6 -225.5636910426 0.904E-03 0.5925787741 0.0095441315 140.8756 + 7 -225.5632314173 0.767E-03 0.5883480893 0.0094977538 150.3705 + 8 -225.5638728588 0.938E-03 0.5962178991 0.0095439772 153.8734 + 9 -225.5637605070 0.773E-03 0.5949059771 0.0095352217 177.8308 + 12 -225.5629500249 0.861E-03 0.5867176394 0.0094548981 185.4404 + 13 -225.5631290039 0.811E-03 0.5885056208 0.0094738654 186.6714 + 14 -225.5631633750 0.751E-03 0.5886765778 0.0094802550 200.4997 + 17 -225.5634705846 0.639E-03 0.5914185579 0.0095161638 211.5765 + 20 -225.5638487741 0.583E-03 0.5959082619 0.0095471604 225.2458 + 23 -225.5638026175 0.506E-03 0.5953415142 0.0095428539 230.9682 + 24 -225.5636815045 0.507E-03 0.5945063217 0.0095238625 237.6996 + 25 -225.5636587527 0.487E-03 0.5945336919 0.0095173648 247.7576 + 27 -225.5636942390 0.427E-03 0.5947831756 0.0095242442 254.2286 + 28 -225.5637279697 0.408E-03 0.5951008798 0.0095278478 270.6132 + 29 -225.5637255816 0.394E-03 0.5949121260 0.0095291725 285.2924 + 30 -225.5636302688 0.382E-03 0.5938343601 0.0095224823 291.8995 + 34 -225.5636460474 0.344E-03 0.5937379066 0.0095272945 293.7605 + 37 -225.5637636470 0.327E-03 0.5948757584 0.0095411956 306.0205 + 38 -225.5638252011 0.326E-03 0.5952434150 0.0095499637 316.5924 + 40 -225.5639197137 0.316E-03 0.5961327098 0.0095590050 319.5924 + 42 -225.5638448818 0.306E-03 0.5953537928 0.0095517648 339.1424 + 43 -225.5638799825 0.301E-03 0.5956452561 0.0095556336 345.7194 + 48 -225.5638520109 0.276E-03 0.5950093790 0.0095587448 356.9644 + 53 -225.5638466653 0.265E-03 0.5951571448 0.0095551776 359.9385 + 54 -225.5638839513 0.262E-03 0.5956157455 0.0095577131 362.1295 + 55 -225.5638808829 0.258E-03 0.5956278045 0.0095568824 372.1135 + 56 -225.5638659605 0.253E-03 0.5954295426 0.0095557796 391.3224 + 60 -225.5639270717 0.261E-03 0.5963177628 0.0095581497 395.5077 + 61 -225.5639385965 0.257E-03 0.5964124799 0.0095595796 401.9724 + 65 -225.5639394599 0.237E-03 0.5962265848 0.0095622584 402.9824 + 68 -225.5639598126 0.231E-03 0.5964535995 0.0095637787 409.3775 + 69 -225.5640367001 0.228E-03 0.5971240687 0.0095731673 412.4665 + 71 -225.5640303771 0.221E-03 0.5969148610 0.0095741690 415.0365 + 73 -225.5640486756 0.216E-03 0.5971290138 0.0095754164 416.3724 + 76 -225.5639677147 0.207E-03 0.5961479625 0.0095694603 426.4945 + 82 -225.5639414715 0.198E-03 0.5961706460 0.0095631659 443.8475 + 87 -225.5639625292 0.185E-03 0.5962501315 0.0095665871 450.1834 + 93 -225.5639682020 0.185E-03 0.5964262150 0.0095660492 455.4185 + 94 -225.5639493937 0.184E-03 0.5962932569 0.0095632962 475.7886 + 97 -225.5639109271 0.180E-03 0.5958832024 0.0095596015 486.2334 + 107 -225.5637918301 0.161E-03 0.5946115841 0.0095490077 506.7527 + 116 -225.5637285618 0.154E-03 0.5940123091 0.0095420851 522.3784 + 120 -225.5636678458 0.152E-03 0.5934154153 0.0095357612 537.9145 + 134 -225.5636609177 0.136E-03 0.5934567567 0.0095334861 552.1644 + 135 -225.5636603031 0.135E-03 0.5934253430 0.0095338617 554.6830 + 137 -225.5636502002 0.133E-03 0.5933134761 0.0095331242 564.3528 + 139 -225.5636759200 0.131E-03 0.5935437414 0.0095361820 570.4492 + 148 -225.5636774990 0.125E-03 0.5934634500 0.0095374376 572.0001 + 149 -225.5636741142 0.125E-03 0.5934333244 0.0095370690 582.7981 + 153 -225.5637160147 0.126E-03 0.5938959173 0.0095408214 597.6371 + 158 -225.5637055473 0.120E-03 0.5937939955 0.0095396795 606.5577 + 162 -225.5637028056 0.119E-03 0.5937766078 0.0095389321 618.5157 + 168 -225.5637207218 0.115E-03 0.5940009728 0.0095403672 624.6789 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.558018 GB ] [ VIRT MEM : 38.908966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2062.360054 s ] [ CPU TIME: 106289.207789 s ] <<<<< .. + +* Number of generators 655326 + +.. >>>>> [ RES MEM : 15.558018 GB ] [ VIRT MEM : 38.908966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2062.361817 s ] [ CPU TIME: 106289.209491 s ] <<<<< .. + +* Number of selectors 655326 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8991006337194418 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.48959947 +# PT2 -0.07412125 0.00011510 +# rPT2 -0.07342079 0.00011401 +# +# E+PT2 -225.56372072 0.00011510 +# E+rPT2 -225.56302026 0.00011401 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.165896414779518E-003 + E = -225.489599469884 + Variance = 0.594000972836474 + PT norm = 9.767480309274694E-002 + PT2 = -7.412125192715940E-002 + rPT2 = -7.342079062745423E-002 + E+PT2 = -225.563720721811 +/- 1.151005555052502E-004 + E+rPT2 = -225.563020260512 +/- 1.140128312344132E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349721064 + Ven = -853.040376778236 + Vee = 238.815149038260 + Vecp = 0.000000000000000E+000 + T = 225.231278549029 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0765 -225.62162451 + -0.0820 -225.61949163 + -0.0908 -225.61910807 + -0.1041 -225.61505535 + -0.1231 -225.61070012 + -0.1498 -225.60618276 + -0.1839 -225.60173464 + =========== =================== + +* Number of unique beta determinants 184719 +* Number of unique alpha determinants 184062 + +.. >>>>> [ RES MEM : 15.665791 GB ] [ VIRT MEM : 39.036922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2111.419448 s ] [ CPU TIME: 108977.888179 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.284094423055649 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -225.4895994785 0.002166 0.374E-03 + 2 -225.4923955109 0.002417 0.263E-04 + 3 -225.4924807078 0.002477 0.622E-05 + 4 -225.4924910320 0.002487 0.880E-06 + 5 -225.4924935614 0.002483 0.867E-07 + 6 -225.4924940567 0.002483 0.188E-07 + 7 -225.4924941589 0.002484 0.468E-08 + 8 -225.4924941846 0.002484 0.115E-08 + 9 -225.4924941905 0.002484 0.231E-09 + 10 -225.4924941916 0.002484 0.461E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.559235 GB ] [ VIRT MEM : 40.161064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2528.965978 s ] [ CPU TIME: 134182.524550 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.328861 GB ] [ VIRT MEM : 38.694744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2529.094584 s ] [ CPU TIME: 134187.480920 s ] <<<<< .. + +* Energy of state 1 -225.4924941915937 +* S^2 of state 1 0.2483956241211753E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.102333 GB ] [ VIRT MEM : 38.469273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2547.665972 s ] [ CPU TIME: 134477.221722 s ] <<<<< .. + +* Number of generators 1310600 + +.. >>>>> [ RES MEM : 15.102333 GB ] [ VIRT MEM : 38.469273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2547.669347 s ] [ CPU TIME: 134477.464522 s ] <<<<< .. + +* Number of selectors 1310600 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -225.4924941915937 + +.. >>>>> [ RES MEM : 15.314022 GB ] [ VIRT MEM : 38.652771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2551.022067 s ] [ CPU TIME: 134546.278757 s ] <<<<< .. + +* Number of generators 1310600 + +.. >>>>> [ RES MEM : 15.314022 GB ] [ VIRT MEM : 38.652771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2551.025119 s ] [ CPU TIME: 134546.281744 s ] <<<<< .. + +* Number of selectors 1310600 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1444667 +* Number of fragmented tasks 8482 +* Number of threads for PT2 72 +* Memory (Gb) 14.20485367625952 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -225.5672679982 0.678E-03 0.6106270222 0.0094532906 245.3632 + 4 -225.5685312257 0.146E-02 0.6258681520 0.0095426676 253.2162 + 5 -225.5676940775 0.142E-02 0.6141064147 0.0095142871 291.1353 + 7 -225.5668756735 0.115E-02 0.6063659786 0.0094235925 313.9422 + 8 -225.5663855186 0.111E-02 0.6012945118 0.0093739401 349.0294 + 9 -225.5663400686 0.102E-02 0.6006171413 0.0093724201 365.8869 + 12 -225.5661924530 0.787E-03 0.5984165516 0.0093671333 398.8672 + 14 -225.5660802572 0.723E-03 0.5970530087 0.0093567141 421.1662 + 19 -225.5654023998 0.583E-03 0.5901796573 0.0092880088 441.4742 + 20 -225.5652824363 0.566E-03 0.5886399162 0.0092804942 486.6372 + 23 -225.5651388619 0.496E-03 0.5870236561 0.0092698930 497.7342 + 24 -225.5651372662 0.474E-03 0.5870435942 0.0092686704 529.4578 + 25 -225.5651340452 0.455E-03 0.5866803485 0.0092736035 539.1147 + 29 -225.5650723586 0.402E-03 0.5858392049 0.0092687497 595.2452 + 34 -225.5648714820 0.360E-03 0.5835672405 0.0092502096 632.8157 + 38 -225.5649048291 0.316E-03 0.5833340830 0.0092601952 647.7112 + 40 -225.5649294931 0.295E-03 0.5834590171 0.0092641155 652.5228 + 42 -225.5648943315 0.285E-03 0.5829405389 0.0092630877 654.2911 + 45 -225.5649087578 0.270E-03 0.5827430281 0.0092692816 688.9703 + 47 -225.5648595790 0.262E-03 0.5823727703 0.0092622290 739.1574 + 63 -225.5648121209 0.216E-03 0.5814849420 0.0092641307 777.1172 + 69 -225.5648414044 0.212E-03 0.5818260364 0.0092661197 782.9642 + 71 -225.5647879155 0.211E-03 0.5814999833 0.0092578804 792.4892 + 76 -225.5647958620 0.200E-03 0.5815410664 0.0092588415 804.2057 + 78 -225.5647765491 0.192E-03 0.5813693452 0.0092564124 805.8763 + 80 -225.5648114442 0.189E-03 0.5817722073 0.0092593838 809.9342 + 81 -225.5648077034 0.187E-03 0.5817517776 0.0092588176 815.7563 + 82 -225.5648003975 0.184E-03 0.5816400851 0.0092584916 820.8412 + 83 -225.5648409521 0.187E-03 0.5820602946 0.0092623474 839.8362 + 84 -225.5648696511 0.187E-03 0.5824263741 0.0092641229 841.3763 + 85 -225.5648805641 0.180E-03 0.5824659986 0.0092663935 874.2772 + 91 -225.5648793782 0.171E-03 0.5823544557 0.0092677648 876.3872 + 93 -225.5648268310 0.171E-03 0.5818749297 0.0092617509 906.9417 diff --git a/imidazole/cc-pvdz/imidazole.mo b/imidazole/cc-pvdz/imidazole.mo new file mode 100644 index 0000000..cc1c665 --- /dev/null +++ b/imidazole/cc-pvdz/imidazole.mo @@ -0,0 +1,8552 @@ +[ +1.356181329830005e-06, +2.267808675036357e-04, +2.699858364261634e-03, +-2.287206265484012e-04, +-5.217111122485029e-05, +7.652316194300385e-16, +-9.181605783259427e-04, +-1.604861493089914e-03, +-6.081537259707030e-16, +-1.843332113980878e-04, +-2.081134047057281e-04, +6.418042798501096e-16, +1.233032788537054e-04, +-6.984184555912750e-16, +6.102993254441147e-05, +-2.362419506790240e-05, +1.293773997412240e-04, +3.883652117348269e-03, +-6.437899259161881e-05, +2.182921557092017e-04, 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export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 +++ WD=/users/p18005/veril/tmpdir/Ec/imidazole/cc-pvdz +++ cd /tmpdir/veril/qp2/etc +++ for SCRIPT in '*.rc' +++ source 00.qp_root.rc ++++ export QP_ROOT=/tmpdir/veril/qp2 ++++ QP_ROOT=/tmpdir/veril/qp2 +++ for SCRIPT in '*.rc' +++ source autocomplete.rc +++++ ps -p 34329 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 34329 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ complete -F _configure_Complete configure +++ for SCRIPT in '*.rc' +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 34329 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh +++ for SCRIPT in '*.rc' +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 34329 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for SCRIPT in '*.rc' +++ source libraries.rc ++++ QP_LIB= +++ for SCRIPT in '*.rc' +++ source local.rc +++ for SCRIPT in '*.rc' +++ source ninja.rc ++++ export NINJA=/tmpdir/veril/qp2/bin/ninja ++++ NINJA=/tmpdir/veril/qp2/bin/ninja +++ for SCRIPT in '*.rc' +++ source ocaml.rc ++++ [[ -z /tmpdir/veril/qp2/external/opam ]] ++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh +++ for SCRIPT in '*.rc' +++ source paths.rc ++++ QP_PYTHON= ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 34329 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source irpf90.rc +++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 34329 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ninja.rc +++++ export NINJA=/tmpdir/veril/qp2/bin/ninja +++++ NINJA=/tmpdir/veril/qp2/bin/ninja ++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc ++++ source ocaml.rc +++++ [[ -z /tmpdir/veril/qp2/external/opam ]] +++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python ++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile ++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++++ eval 'value_1=${PYTHONPATH}' ++++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: +++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]] +++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: +++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml +++++ eval 'value_1=${PATH}' ++++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]] +++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib +++++ eval 'value_1=${LD_LIBRARY_PATH}' ++++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]] +++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64 +++++ eval 'value_1=${LIBRARY_PATH}' ++++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] +++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include +++++ eval 'value_1=${C_INCLUDE_PATH}' ++++++ value_1=/tmpdir/veril/qp2/include: +++++ [[ -z /tmpdir/veril/qp2/include: ]] +++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: ++++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: ++++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: +++ for SCRIPT in '*.rc' +++ source qp.rc +++++ ps -p 34329 -ocomm= ++++ [[ slurm_script == \z\s\h ]] ++++ source /tmpdir/veril/qp2/etc/ezfio.rc +++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++++ ps -p 34329 -ocomm= ++++++ [[ slurm_script == \z\s\h ]] +++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++++ complete -F _qp_Complete qp +++ cd /users/p18005/veril/tmpdir/Ec/imidazole/cc-pvdz +++ [[ -z /tmpdir/veril/qp2 ]] ++ set -e ++ ./localize.sh imidazole.ang /tmpdir/veril/qp2/data/basis/cc-pvdz imidazole + +Orbital localization + +Method : Boys_er +Separation type : Sigma/pi +Max number of iterations : 1000000 +cc : 1e-05 +epsilon : 1. +charge : 0 +Rotation pre angle : 0.001 + +Criterion max_angle norm_angle average_angle + +Orbital lists: +Core: [1,2,3,4,5,] +Occupied: [6,7,8,9,10,11,12,13,14,15,16,17,18,] +Virtual: [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,] +Sigma occ: [6,7,8,9,10,11,12,13,15,16,] +Pi occ: [14,17,18,] +Sigma vir: [21,22,23,24,25,26,27,28,29,30,32,35,36,37,40,41,44,46,49,50,51,52,53,54,56,57,59,60,61,63,64,66,68,70,72,73,75,77,78,79,80,81,82,83,84,85,86,87,88,89,90,] +Pi vir: [19,20,31,33,34,38,39,42,43,45,47,48,55,58,62,65,67,69,71,74,76,] + +0 23.885684 0.033826 0.004539 0.000010 +1 23.885748 -0.001405 0.004082 0.000009 +2 23.885770 -0.001291 0.003652 0.000008 +3 23.885791 -0.001253 0.003193 0.000007 +4 23.885843 -0.001220 0.002687 0.000006 +5 23.885889 -0.001131 0.002159 0.000005 +6 23.885906 -0.001095 0.001504 0.000003 +7 23.885925 -0.000761 0.001051 0.000002 +8 23.885929 -0.000560 0.000691 0.000001 +9 23.885938 -0.000489 0.000003 0.000000 +10 23.885938 0.000002 0.000001 0.000000 +0 4.931866 0.784264 5.004990 0.005268 +1 5.684130 -0.785174 4.772021 0.005023 +2 7.529591 -0.785290 4.424412 0.004657 +3 10.081636 0.783558 4.420696 0.004653 +4 14.995532 -0.768288 3.973696 0.004183 +5 17.695337 0.747746 3.791709 0.003991 +6 19.627443 -0.748223 3.343547 0.003520 +7 24.251501 -0.745246 3.159018 0.003325 +8 26.356946 0.679954 2.972188 0.003129 +9 27.625922 -0.629015 3.231696 0.003402 +10 29.213948 -0.781738 3.265472 0.003437 +11 31.049282 0.781402 3.296735 0.003470 +12 33.139309 0.735968 2.907414 0.003060 +13 34.453507 0.702920 2.815484 0.002964 +14 35.011326 -0.769164 2.564205 0.002699 +15 38.183693 -0.692308 2.266692 0.002386 +16 41.068241 0.694411 2.220599 0.002337 +17 42.882258 0.745512 2.001692 0.002107 +18 43.719894 -0.575318 1.852767 0.001950 +19 45.161844 -0.547737 1.737027 0.001828 +20 47.578012 0.487215 1.748708 0.001841 +21 48.350884 -0.636438 1.546699 0.001628 +22 48.923441 0.388181 1.422430 0.001497 +23 50.779812 -0.263502 1.364440 0.001436 +24 51.426195 0.260052 1.328933 0.001399 +25 54.200204 -0.266723 1.265572 0.001332 +26 55.242896 0.228340 1.190194 0.001253 +27 57.613452 0.229355 1.143099 0.001203 +28 58.581658 -0.222564 1.154460 0.001215 +29 58.853209 0.284931 1.077122 0.001134 +30 61.012619 0.217581 1.039195 0.001094 +31 61.333217 0.209217 1.020900 0.001075 +32 62.187922 -0.217322 0.964433 0.001015 +33 62.494330 0.200623 0.920255 0.000969 +34 65.046026 -0.194200 0.864216 0.000910 +35 65.742052 -0.184078 0.823052 0.000866 +36 65.941510 0.185153 0.781237 0.000822 +37 66.385331 0.208092 0.725897 0.000764 +38 67.654908 -0.182258 0.680529 0.000716 +39 68.251473 0.166777 0.636982 0.000671 +40 69.149882 0.159529 0.589983 0.000621 +41 70.115711 0.149782 0.543398 0.000572 +42 70.358483 -0.147614 0.489301 0.000515 +43 70.991583 -0.135234 0.439409 0.000463 +44 71.406787 -0.107463 0.414981 0.000437 +45 71.469008 -0.103331 0.382299 0.000402 +46 71.608270 0.108226 0.351390 0.000370 +47 71.937273 0.097441 0.325290 0.000342 +48 72.676893 0.091514 0.296529 0.000312 +49 72.867544 -0.072274 0.285309 0.000300 +50 72.891660 -0.073316 0.268941 0.000283 +51 72.951626 0.070921 0.251349 0.000265 +52 73.081865 0.064205 0.233984 0.000246 +53 73.207273 -0.058904 0.219517 0.000231 +54 73.414629 -0.054774 0.205503 0.000216 +55 73.431956 -0.051069 0.193184 0.000203 +56 73.504148 0.050915 0.180635 0.000190 +57 73.517123 0.041774 0.169578 0.000179 +58 73.657096 0.040468 0.159415 0.000168 +59 73.671959 0.037866 0.150437 0.000158 +60 73.687803 0.036455 0.141207 0.000149 +61 73.711797 0.030692 0.135837 0.000143 +62 73.731940 0.029372 0.129525 0.000136 +63 73.752438 0.029220 0.123193 0.000130 +64 73.786735 -0.028063 0.116964 0.000123 +65 73.808145 0.027078 0.109922 0.000116 +66 73.831514 -0.026896 0.102979 0.000108 +67 73.867877 -0.025018 0.096110 0.000101 +68 73.871366 0.023389 0.092525 0.000097 +69 73.874268 0.023926 0.086948 0.000092 +70 73.887744 -0.020726 0.082283 0.000087 +71 73.890837 0.020503 0.076843 0.000081 +72 73.899973 -0.019830 0.072429 0.000076 +73 73.903676 -0.018307 0.067578 0.000071 +74 73.913094 -0.017143 0.062705 0.000066 +75 73.916287 0.016926 0.057696 0.000061 +76 73.919484 -0.016896 0.052353 0.000055 +77 73.922196 -0.015215 0.047454 0.000050 +78 73.930150 -0.014815 0.042460 0.000045 +79 73.941455 0.011971 0.039034 0.000041 +80 73.948289 0.011519 0.035968 0.000038 +81 73.955321 -0.011089 0.032310 0.000034 +82 73.959151 0.010142 0.028930 0.000030 +83 73.964936 -0.010021 0.025131 0.000026 +84 73.965329 -0.008958 0.022344 0.000024 +85 73.965978 -0.007793 0.019467 0.000020 +86 73.970822 -0.007388 0.016435 0.000017 +87 73.970966 0.004750 0.015370 0.000016 +88 73.971849 0.004375 0.013924 0.000015 +89 73.972502 0.004178 0.012703 0.000013 +90 73.972710 -0.004171 0.011228 0.000012 +91 73.972814 -0.003728 0.010045 0.000011 +92 73.973143 0.003609 0.008674 0.000009 +93 73.973200 0.003342 0.007458 0.000008 +94 73.973399 -0.002312 0.006648 0.000007 +95 73.973547 -0.001854 0.006140 0.000006 +96 73.973566 0.001677 0.005728 0.000006 +97 73.973637 -0.001490 0.005381 0.000006 +98 73.973690 0.001483 0.004910 0.000005 +99 73.973698 -0.001287 0.004635 0.000005 +100 73.973733 0.001043 0.004387 0.000005 +101 73.973757 -0.001018 0.004116 0.000004 +102 73.973779 0.000953 0.003890 0.000004 +103 73.973812 -0.000947 0.003660 0.000004 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0.000505 0.000001 +128 73.973990 -0.000140 0.000467 0.000000 +129 73.973990 0.000119 0.000436 0.000000 +130 73.973991 0.000115 0.000404 0.000000 +131 73.973992 -0.000104 0.000376 0.000000 +132 73.973992 0.000104 0.000346 0.000000 +133 73.973993 0.000097 0.000321 0.000000 +134 73.973993 -0.000092 0.000292 0.000000 +135 73.973993 0.000092 0.000261 0.000000 +136 73.973993 -0.000084 0.000235 0.000000 +137 73.973993 0.000078 0.000208 0.000000 +138 73.973994 0.000058 0.000190 0.000000 +139 73.973994 0.000053 0.000175 0.000000 +140 73.973994 -0.000044 0.000164 0.000000 +141 73.973994 0.000043 0.000152 0.000000 +142 73.973994 -0.000043 0.000139 0.000000 +143 73.973994 -0.000042 0.000127 0.000000 +144 73.973994 -0.000041 0.000112 0.000000 +145 73.973994 -0.000036 0.000099 0.000000 +146 73.973994 0.000031 0.000088 0.000000 +147 73.973994 0.000030 0.000076 0.000000 +148 73.973994 0.000027 0.000066 0.000000 +149 73.973994 0.000024 0.000057 0.000000 +150 73.973994 -0.000022 0.000048 0.000000 +151 73.973994 -0.000019 0.000041 0.000000 +152 73.973994 0.000017 0.000033 0.000000 +153 73.973994 0.000011 0.000030 0.000000 +154 73.973994 -0.000009 0.000027 0.000000 +0 4.725815 0.651932 0.875496 0.003072 +1 7.272493 0.571289 0.432714 0.001518 +2 8.187448 -0.296202 0.240541 0.000844 +3 8.557750 0.167793 0.097869 0.000343 +4 8.629634 0.065810 0.058327 0.000205 +5 8.651256 -0.039259 0.031280 0.000110 +6 8.657340 0.020812 0.017100 0.000060 +7 8.659585 0.011508 0.009983 0.000035 +8 8.660204 -0.006596 0.005691 0.000020 +9 8.660407 -0.003793 0.003075 0.000011 +10 8.660479 0.002056 0.001837 0.000006 +11 8.660500 -0.001215 0.001040 0.000004 +12 8.660507 -0.000691 0.000567 0.000002 +13 8.660509 0.000380 0.000338 0.000001 +14 8.660510 -0.000224 0.000192 0.000001 +15 8.660510 0.000128 0.000105 0.000000 +16 8.660510 0.000070 0.000062 0.000000 +17 8.660510 -0.000041 0.000035 0.000000 +18 8.660510 0.000024 0.000019 0.000000 +19 8.660510 0.000013 0.000012 0.000000 +20 8.660510 -0.000008 0.000007 0.000000 +0 36.461367 0.782936 6.442184 0.003229 +1 36.892222 -0.783341 6.410854 0.003213 +2 37.647294 0.774443 6.454491 0.003235 +3 38.040474 0.785373 6.372765 0.003194 +4 38.798861 0.772719 6.329555 0.003173 +5 39.873956 -0.740865 6.291509 0.003154 +6 41.074795 0.781827 5.912444 0.002964 +7 41.849103 -0.740410 5.888921 0.002952 +8 41.958737 -0.775788 5.809985 0.002912 +9 43.446658 -0.761299 5.718053 0.002866 +10 45.233399 -0.772391 5.435690 0.002725 +11 46.417793 0.758350 5.553682 0.002784 +12 47.012263 -0.754326 5.385414 0.002699 +13 48.033455 0.751244 5.287817 0.002651 +14 50.962326 0.720200 5.276466 0.002645 +15 56.006501 -0.713631 5.329668 0.002672 +16 56.708114 -0.742503 5.149372 0.002581 +17 57.483104 0.767479 5.043925 0.002528 +18 58.373557 -0.760022 4.935265 0.002474 +19 58.529680 -0.724011 4.945229 0.002479 +20 58.938287 -0.733709 4.845410 0.002429 +21 65.272507 -0.710976 4.694684 0.002353 +22 69.495572 0.704304 4.511997 0.002262 +23 70.675974 -0.704157 4.432435 0.002222 +24 71.280254 0.760651 4.526181 0.002269 +25 71.914733 0.732690 4.387823 0.002199 +26 72.867211 0.686763 4.289274 0.002150 +27 73.290872 -0.782600 4.101912 0.002056 +28 73.819170 0.662463 4.094761 0.002053 +29 74.049885 0.781956 3.953008 0.001981 +30 76.646177 -0.635169 3.949331 0.001980 +31 82.692663 -0.547724 3.822597 0.001916 +32 83.084344 -0.512727 3.841562 0.001926 +33 83.171263 0.509645 3.792722 0.001901 +34 83.336140 0.558765 3.727357 0.001868 +35 84.032785 -0.524518 3.736286 0.001873 +36 84.158629 0.752003 3.562046 0.001785 +37 84.706263 -0.497617 3.653204 0.001831 +38 84.969988 -0.737722 3.415162 0.001712 +39 88.214330 -0.510623 3.587405 0.001798 +40 88.511314 0.649972 3.494484 0.001752 +41 88.584079 -0.600949 3.415874 0.001712 +42 89.564661 0.531897 3.451777 0.001730 +43 89.610517 0.664401 3.305071 0.001657 +44 90.083504 -0.457508 3.197273 0.001603 +45 91.370741 0.500355 3.275277 0.001642 +46 92.357661 -0.660379 3.370644 0.001690 +47 92.557832 -0.631943 3.270856 0.001640 +48 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localization Average : 3.52215650367; Median : 2.30821538279; Variance : 5.82652482925; Standard deviation : 2.41381955192 + +Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization = + + + + -- 1 -- -- 2 -- -- 3 -- -- 4 -- + 1 0.0704676 0.0704105 0.0704675 0.0704105 + 2 0.0704105 0.0704676 0.0704105 0.0704675 + 3 0.0976435 0.0976435 0.0976382 0.0976382 + 4 0.105622 0.105622 0.097663 0.0976546 + 5 0.105641 0.105641 0.0976546 0.097663 + 6 6.18051 5.4992 1.88336 1.4022 + 7 8.49786 5.68659 2.20459 1.4494 + 8 9.78982 6.0451 1.81217 1.46225 + 9 12.5905 6.06929 2.17301 1.482 + 10 12.1443 6.18051 2.21747 1.56166 + 11 9.23284 6.20978 1.83792 1.56978 + 12 9.12037 6.70189 1.78049 1.58695 + 13 7.90902 6.91325 1.95091 1.59615 + 14 6.06929 7.30827 2.0206 1.60089 + 15 7.59034 7.54092 2.21195 1.62639 + 16 8.08978 7.59034 4.05984 1.62776 + 17 7.30827 7.59089 4.92835 1.63411 + 18 8.55341 7.60585 6.02089 1.78049 + 19 7.60585 7.90902 8.78711 1.81217 + 20 6.91325 7.92131 3.45227 1.83792 + 21 6.20978 7.95517 5.52123 1.84565 + 22 5.4992 8.01432 2.34449 1.85394 + 23 5.68659 8.08978 8.49898 1.86417 + 24 6.0451 8.24277 3.39249 1.87828 + 25 10.4601 8.25348 1.87828 1.88336 + 26 7.54092 8.34061 3.29707 1.93607 + 27 11.4943 8.44269 2.23684 1.95091 + 28 9.00893 8.49786 3.54251 1.96139 + 29 8.34061 8.53334 4.78539 2.0206 + 30 7.95517 8.55341 2.27194 2.0942 + 31 6.70189 8.66699 2.25176 2.09663 + 32 9.40539 8.72746 4.40009 2.10344 + 33 8.53334 9.00893 5.44888 2.11342 + 34 8.24277 9.04851 3.26701 2.1376 + 35 10.3856 9.068 8.51768 2.14442 + 36 8.66699 9.12037 1.84565 2.17301 + 37 9.52702 9.23284 1.85394 2.18746 + 38 7.59089 9.32902 1.86417 2.19014 + 39 7.92131 9.40539 3.46786 2.20459 + 40 11.3209 9.49315 4.11161 2.20664 + 41 9.04851 9.52702 3.33877 2.21195 + 42 8.44269 9.78745 2.10344 2.21747 + 43 8.25348 9.78982 1.93607 2.23684 + 44 8.01432 9.83435 2.20664 2.25176 + 45 10.8415 10.0328 8.70495 2.27194 + 46 9.068 10.1502 1.46225 2.34449 + 47 11.7147 10.2113 1.482 2.88296 + 48 9.78745 10.3439 1.63411 2.91633 + 49 9.49315 10.3856 2.1376 2.92387 + 50 12.0033 10.4172 2.91633 2.9264 + 51 10.2113 10.4601 1.56166 2.95441 + 52 11.4954 10.5208 2.11342 2.97846 + 53 11.8579 10.8415 1.4494 3.26701 + 54 9.32902 10.872 2.19014 3.29707 + 55 8.72746 11.0257 6.759 3.33877 + 56 11.2589 11.2589 2.09663 3.39249 + 57 10.5208 11.3209 1.62776 3.45227 + 58 10.0328 11.4943 2.92387 3.46786 + 59 12.7232 11.4954 4.28843 3.54251 + 60 10.4172 11.7147 6.73971 4.05984 + 61 13.5087 11.8579 6.71969 4.11161 + 62 13.3089 12.0033 1.96139 4.15328 + 63 10.1502 12.1443 2.88296 4.28843 + 64 11.0257 12.3924 6.68541 4.32191 + 65 10.872 12.4505 2.9264 4.39983 + 66 12.6155 12.5905 2.95441 4.40009 + 67 13.2096 12.6155 5.20231 4.48904 + 68 13.6182 12.7232 1.4022 4.68818 + 69 10.3439 13.2096 1.60089 4.78539 + 70 13.7037 13.3089 10.6403 4.92835 + 71 9.83435 13.5087 6.61649 5.20231 + 72 12.3924 13.6065 4.15328 5.44888 + 73 16.9437 13.6182 2.14442 5.52123 + 74 15.2971 13.6664 1.62639 6.02089 + 75 13.6065 13.7037 1.56978 6.61649 + 76 13.6664 14.3822 4.48904 6.68541 + 77 17.2906 14.7395 6.74157 6.71969 + 78 18.3305 15.2971 1.58695 6.73971 + 79 12.4505 16.9437 4.39983 6.74157 + 80 14.3822 17.2906 1.59615 6.759 + 81 14.7395 18.3305 2.97846 8.03187 + 82 20.7175 20.7175 8.25196 8.04818 + 83 22.6601 20.7505 2.18746 8.06752 + 84 20.7505 22.169 4.32191 8.17971 + 85 22.169 22.6601 8.03187 8.25196 + 86 34.5234 24.951 8.06752 8.49898 + 87 27.1576 27.1576 4.68818 8.51768 + 88 24.951 27.6128 8.17971 8.70495 + 89 27.7461 27.7461 8.04818 8.78711 + 90 27.6128 34.5234 2.0942 10.6403 + + +Occupied orbitals : Number of molecular orbitals : 13 +Occupied orbitals before localization Average : 8.69817427521; Median : 8.4978559056; Variance : 3.84536790215; Standard deviation : 1.96096096395 +Occupied orbitals after localization Average : 2.70011856016; Median : 2.17301133782; Variance : 1.90864745233; Standard deviation : 1.38153807488 + + +Core orbitals : Number of molecular orbitals : 5 +Core orbitalses before localization : Average : 9.84059223039; Median : 9.78982040165; Variance : 7.0176647287; Standard deviation : 2.64908752756 +Core orbitals after localization : Average : 2.05811839211; Median : 2.17301133782; Variance : 0.037769523586; Standard deviation : 0.194343828268 + + +Valence orbitals : Number of molecular orbitals : 8 +Valence orbitals before localization : Average : 7.98416305321; Median : 7.99939521743; Variance : 1.06709511263; Standard deviation : 1.03300295867 +Valence rbitals after localization : Average : 3.10136866518; Median : 2.11627202823; Variance : 2.77197958293; Standard deviation : 1.66492629955 + + +Virtual orbitals : Number of molecular orbitals : 77 +Virtual orbitals before localization : Average : 11.6146059985; Median : 10.4171753404; Variance : 40.6427577322; Standard deviation : 6.37516727092 +Virtual orbitals after localization : Average : 3.66094213049; Median : 2.9238708588; Variance : 6.38669876001; Standard deviation : 2.52719187242 + ++ qp set_file imidazole.localized ++ case $1 in ++ [[ -d imidazole.localized ]] ++ ezfio set_file imidazole.localized ++ case $1 in ++ shift ++ _ezfio_set_file imidazole.localized ++ _require_first_argument imidazole.localized ++ [[ -z imidazole.localized ]] ++ return 0 ++ [[ ! -d imidazole.localized ]] ++ export EZFIO_FILE=imidazole.localized ++ EZFIO_FILE=imidazole.localized ++ _ezfio_info 'Set file imidazole.localized' ++ : ++ return 0 ++ qp set determinants n_states 1 ++ case $1 in ++ ezfio set determinants n_states 1 ++ case $1 in ++ shift ++ _ezfio_set determinants n_states 1 ++ _require_ezfio_file ++ [[ -z imidazole.localized ]] ++ [[ ! -d imidazole.localized ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ echo 1 ++ _ezfio_py set determinants n_states ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states ++ return 0 ++ qp set determinants read_wf False ++ case $1 in ++ ezfio set determinants read_wf False ++ case $1 in ++ shift ++ _ezfio_set determinants read_wf False ++ _require_ezfio_file ++ [[ -z imidazole.localized ]] ++ [[ ! -d imidazole.localized ]] ++ _require_first_argument determinants read_wf False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf False ++ [[ -z read_wf ]] ++ [[ -z False ]] ++ echo False ++ _ezfio_py set determinants read_wf ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf ++ return 0 ++ qp set determinants s2_eig False ++ case $1 in ++ ezfio set determinants s2_eig False ++ case $1 in ++ shift ++ _ezfio_set determinants s2_eig False ++ _require_ezfio_file ++ [[ -z imidazole.localized ]] ++ [[ ! -d imidazole.localized ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ echo False ++ _ezfio_py set determinants s2_eig ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig ++ return 0 ++ qp set determinants n_det_max 1e8 ++ case $1 in ++ ezfio set determinants n_det_max 1e8 ++ case $1 in ++ shift ++ _ezfio_set determinants n_det_max 1e8 ++ _require_ezfio_file ++ [[ -z imidazole.localized ]] ++ [[ ! -d imidazole.localized ]] ++ _require_first_argument determinants n_det_max 1e8 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_det_max 1e8 ++ [[ -z n_det_max ]] ++ [[ -z 1e8 ]] ++ echo 1e8 ++ _ezfio_py set determinants n_det_max ++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max ++ return 0 ++ qp run fci ++ case $1 in ++ which qp_run ++ [[ 0 -eq 0 ]] ++ COMMAND='qp_$@' ++ eval 'qp_$@' imidazole.localized +++ qp_run fci imidazole.localized + 0.02 % in 1 seconds + 50.00 % in 8 seconds + 16.67 % in 8 seconds + 9.09 % in 6 seconds + 4.76 % in 6 seconds + 2.44 % in 6 seconds + 1.23 % in 7 seconds + 0.62 % in 7 seconds + 0.31 % in 10 seconds + 0.16 % in 7 seconds + 0.08 % in 7 seconds + 0.04 % in 6 seconds + 0.02 % in 7 seconds + 0.01 % in 6 seconds +15.23 % in 16 seconds + 0.00 % in 6 seconds + 6.81 % in 16 seconds +13.43 % in 26 seconds + 0.00 % in 6 seconds + 3.13 % in 16 seconds + 6.88 % in 26 seconds +10.44 % in 36 seconds + 0.00 % in 6 seconds + 1.47 % in 16 seconds + 3.33 % in 26 seconds + 5.07 % in 36 seconds + 6.81 % in 46 seconds + 8.52 % in 56 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 10 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 0.00 % in 7 seconds + 0.68 % in 17 seconds + 1.70 % in 27 seconds + 2.62 % in 37 seconds + 3.46 % in 47 seconds + 4.22 % in 57 seconds + 4.97 % in 67 seconds + 5.78 % in 77 seconds + 6.52 % in 87 seconds + 7.24 % in 97 seconds + 7.89 % in 107 seconds + 8.55 % in 117 seconds + 9.20 % in 127 seconds + 10.00 % in 6 seconds + 10.00 % in 6 seconds + 10.00 % in 6 seconds + 10.00 % in 6 seconds + 10.00 % in 6 seconds + 10.00 % in 7 seconds + 10.00 % in 10 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 0.00 % in 8 seconds + 0.24 % in 18 seconds + 0.68 % in 28 seconds + 1.23 % in 38 seconds + 1.76 % in 48 seconds + 2.22 % in 58 seconds + 2.66 % in 68 seconds + 2.98 % in 78 seconds + 3.27 % in 88 seconds + 3.77 % in 98 seconds + 4.05 % in 108 seconds + 4.51 % in 118 seconds + 4.79 % in 128 seconds + 5.12 % in 138 seconds + 5.40 % in 148 seconds + 5.68 % in 158 seconds + 6.00 % in 168 seconds + 6.25 % in 178 seconds + 6.50 % in 188 seconds + 6.77 % in 198 seconds + 6.99 % in 208 seconds + 7.32 % in 218 seconds + 7.50 % in 228 seconds + 7.79 % in 238 seconds + 8.06 % in 248 seconds + 8.28 % in 258 seconds + 8.53 % in 268 seconds + 8.82 % in 278 seconds + 8.96 % in 288 seconds + 9.02 % in 301 seconds + 5.56 % in 8 seconds +72.22 % in 18 seconds + 5.56 % in 7 seconds +61.11 % in 17 seconds + 5.56 % in 7 seconds +66.67 % in 17 seconds + 5.56 % in 7 seconds +66.67 % in 17 seconds + 5.56 % in 7 seconds +66.67 % in 17 seconds + 5.56 % in 7 seconds +61.11 % in 17 seconds + 5.56 % in 7 seconds +72.22 % in 17 seconds + 5.56 % in 7 seconds +66.67 % in 17 seconds + 5.56 % in 7 seconds +66.67 % in 17 seconds + 5.56 % in 7 seconds +66.67 % in 17 seconds + 5.56 % in 7 seconds +61.11 % in 17 seconds + 0.00 % in 9 seconds + 0.07 % in 20 seconds + 0.30 % in 33 seconds + 0.62 % in 46 seconds + 1.02 % in 56 seconds + 1.17 % in 66 seconds + 1.46 % in 76 seconds + 1.60 % in 86 seconds + 1.90 % in 96 seconds + 2.07 % in 106 seconds + 2.34 % in 116 seconds + 2.54 % in 126 seconds + 2.72 % in 136 seconds + 2.88 % in 146 seconds + 3.01 % in 156 seconds + 3.21 % in 166 seconds + 3.40 % in 177 seconds + 3.55 % in 187 seconds + 3.69 % in 197 seconds + 3.86 % in 207 seconds + 4.05 % in 217 seconds + 4.27 % in 227 seconds + 4.43 % in 237 seconds + 4.58 % in 247 seconds + 4.66 % in 257 seconds + 4.80 % in 267 seconds + 4.92 % in 277 seconds + 5.16 % in 287 seconds + 5.29 % in 297 seconds + 5.39 % in 307 seconds + 5.48 % in 317 seconds + 5.60 % in 327 seconds + 5.77 % in 337 seconds + 5.88 % in 347 seconds + 5.99 % in 357 seconds + 6.12 % in 367 seconds + 6.21 % in 377 seconds + 6.30 % in 387 seconds + 6.41 % in 397 seconds + 6.52 % in 407 seconds + 6.64 % in 417 seconds + 6.75 % in 427 seconds + 6.87 % in 437 seconds + 6.98 % in 448 seconds + 7.10 % in 458 seconds + 7.19 % in 468 seconds + 7.30 % in 478 seconds + 7.41 % in 488 seconds + 7.52 % in 498 seconds + 7.61 % in 508 seconds + 7.73 % in 518 seconds + 7.82 % in 528 seconds + 7.94 % in 538 seconds + 8.07 % in 548 seconds + 8.15 % in 558 seconds + 8.24 % in 568 seconds + 8.36 % in 578 seconds + 8.47 % in 588 seconds + 8.55 % in 599 seconds + 8.57 % in 610 seconds + 8.59 % in 621 seconds + 8.61 % in 632 seconds + 2.94 % in 8 seconds +14.71 % in 19 seconds +47.06 % in 29 seconds +85.29 % in 39 seconds + 2.94 % in 8 seconds +14.71 % in 19 seconds +47.06 % in 29 seconds +85.29 % in 39 seconds + 2.94 % in 7 seconds +14.71 % in 18 seconds +44.12 % in 28 seconds +82.35 % in 38 seconds + 2.94 % in 8 seconds +14.71 % in 19 seconds +47.06 % in 29 seconds +85.29 % in 39 seconds + 2.94 % in 7 seconds +14.71 % in 18 seconds +47.06 % in 28 seconds +85.29 % in 38 seconds + 2.94 % in 8 seconds +14.71 % in 19 seconds +47.06 % in 29 seconds +85.29 % in 39 seconds + 2.94 % in 8 seconds +14.71 % in 19 seconds +47.06 % in 29 seconds +85.29 % in 39 seconds + 2.94 % in 7 seconds +14.71 % in 18 seconds +44.12 % in 28 seconds +82.35 % in 38 seconds + 2.94 % in 7 seconds +14.71 % in 18 seconds +44.12 % in 28 seconds +85.29 % in 38 seconds + 2.94 % in 8 seconds +14.71 % in 19 seconds +47.06 % in 29 seconds +85.29 % in 39 seconds + 2.94 % in 8 seconds +14.71 % in 19 seconds +47.06 % in 29 seconds +85.29 % in 39 seconds + 0.00 % in 12 seconds + 0.03 % in 22 seconds + 0.08 % in 32 seconds + 0.15 % in 42 seconds + 0.31 % in 52 seconds + 0.32 % in 63 seconds + 0.59 % in 73 seconds + 0.63 % in 91 seconds + 0.88 % in 101 seconds + 1.05 % in 124 seconds + 1.21 % in 134 seconds + 1.43 % in 144 seconds + 1.46 % in 154 seconds + 1.52 % in 164 seconds + 1.71 % in 174 seconds + 1.82 % in 184 seconds + 1.85 % in 196 seconds + 1.97 % in 206 seconds + 2.17 % in 216 seconds + 2.23 % in 227 seconds + 2.28 % in 237 seconds + 2.44 % in 247 seconds + 2.52 % in 259 seconds + 2.59 % in 269 seconds + 2.67 % in 280 seconds + 2.78 % in 292 seconds + 2.85 % in 302 seconds + 2.95 % in 316 seconds + 3.00 % in 326 seconds + 3.07 % in 336 seconds + 3.16 % in 346 seconds + 3.26 % in 356 seconds + 3.34 % in 367 seconds + 3.43 % in 377 seconds + 3.49 % in 387 seconds + 3.54 % in 397 seconds + 3.65 % in 408 seconds + 3.74 % in 418 seconds + 3.80 % in 428 seconds + 3.87 % in 438 seconds + 3.98 % in 448 seconds + 4.04 % in 461 seconds + 4.10 % in 472 seconds + 4.19 % in 482 seconds + 4.26 % in 492 seconds + 4.31 % in 502 seconds + 4.37 % in 512 seconds + 4.45 % in 523 seconds + 4.49 % in 533 seconds + 4.56 % in 543 seconds + 4.61 % in 553 seconds + 4.70 % in 564 seconds + 4.75 % in 574 seconds + 4.82 % in 586 seconds + 4.88 % in 596 seconds + 4.94 % in 606 seconds + 4.99 % in 616 seconds + 5.06 % in 626 seconds + 5.08 % in 636 seconds + 5.12 % in 646 seconds + 5.17 % in 656 seconds + 5.22 % in 666 seconds + 5.27 % in 677 seconds + 5.33 % in 687 seconds + 5.37 % in 697 seconds + 5.42 % in 707 seconds + 5.46 % in 717 seconds + 5.50 % in 727 seconds + 5.55 % in 737 seconds + 5.60 % in 747 seconds + 5.64 % in 758 seconds + 5.68 % in 769 seconds + 5.72 % in 779 seconds + 5.76 % in 789 seconds + 5.81 % in 799 seconds + 5.85 % in 809 seconds + 5.90 % in 819 seconds + 5.93 % in 829 seconds + 5.96 % in 839 seconds + 6.00 % in 849 seconds + 6.05 % in 859 seconds + 6.09 % in 869 seconds + 6.11 % in 879 seconds + 6.16 % in 889 seconds + 6.21 % in 899 seconds + 6.24 % in 909 seconds + 6.28 % in 919 seconds