From f7b1cb369f34b7a6979121eb941ab19d8b7d272f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 5 Dec 2020 15:36:29 +0100 Subject: [PATCH] Update files --- cyclopentadiene/cc-pvdz/cyclopentadiene.mo | 10502 ++++++++++ pyrazine/cc-pvdz/pyrazine.localized.nofci.out | 183 + pyrazine/cc-pvdz/slurm-504433.out | 3426 ++++ .../cc-pvdz/pyridazine.localized.nofci.out | 4366 ++++ pyridazine/cc-pvdz/pyridazine.mo | 11442 +++++++++++ pyridazine/cc-pvdz/slurm-508181.out | 16544 ++++++++++++++++ pyridine/cc-pvdz/pyridine.localized.nofci.out | 3165 +++ pyridine/cc-pvdz/pyridine.mo | 12537 ++++++++++++ pyridine/cc-pvdz/slurm-508621.out | 10148 ++++++++++ .../cc-pvdz/pyrimidine.localized.nofci.out | 2264 +++ pyrimidine/cc-pvdz/pyrimidine.mo | 11442 +++++++++++ pyrimidine/cc-pvdz/slurm-508624.out | 9841 +++++++++ pyrrole/cc-pvdz/pyrrole.localized.nofci.out | 591 + pyrrole/cc-pvdz/pyrrole.mo | 9502 +++++++++ pyrrole/cc-pvdz/slurm-508625.out | 8324 ++++++++ 15 files changed, 114277 insertions(+) create mode 100644 cyclopentadiene/cc-pvdz/cyclopentadiene.mo create mode 100644 pyridazine/cc-pvdz/pyridazine.localized.nofci.out create mode 100644 pyridazine/cc-pvdz/pyridazine.mo create mode 100644 pyridazine/cc-pvdz/slurm-508181.out create mode 100644 pyridine/cc-pvdz/pyridine.localized.nofci.out create mode 100644 pyridine/cc-pvdz/pyridine.mo create mode 100644 pyridine/cc-pvdz/slurm-508621.out create mode 100644 pyrimidine/cc-pvdz/pyrimidine.localized.nofci.out create mode 100644 pyrimidine/cc-pvdz/pyrimidine.mo create mode 100644 pyrimidine/cc-pvdz/slurm-508624.out create mode 100644 pyrrole/cc-pvdz/pyrrole.localized.nofci.out create mode 100644 pyrrole/cc-pvdz/pyrrole.mo create mode 100644 pyrrole/cc-pvdz/slurm-508625.out diff --git a/cyclopentadiene/cc-pvdz/cyclopentadiene.mo b/cyclopentadiene/cc-pvdz/cyclopentadiene.mo new file mode 100644 index 0000000..7dd5c18 --- /dev/null +++ b/cyclopentadiene/cc-pvdz/cyclopentadiene.mo @@ -0,0 +1,10502 @@ +[ 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0.7530422236 0.0117400344 48194.1690 + 133 -263.5319737421 0.209E-03 0.7528906000 0.0117371616 48236.9761 + 134 -263.5319514541 0.209E-03 0.7526574853 0.0117350576 48494.4798 + 135 -263.5319354684 0.208E-03 0.7525090986 0.0117331450 48541.5578 + 136 -263.5319510369 0.207E-03 0.7526711376 0.0117345270 48706.1063 + 137 -263.5319269193 0.207E-03 0.7524652813 0.0117315197 48977.9711 + 138 -263.5319323629 0.206E-03 0.7525149071 0.0117320621 49155.7471 + 139 -263.5319482872 0.205E-03 0.7526405228 0.0117341083 49300.1528 + 141 -263.5319446823 0.204E-03 0.7525691269 0.0117338676 49478.1455 + 142 -263.5319531095 0.212E-03 0.7525531432 0.0117361942 49622.0410 + 143 -263.5319473298 0.210E-03 0.7525469265 0.0117351342 49868.5847 + 144 -263.5319347495 0.209E-03 0.7524289575 0.0117337154 50027.1982 + 146 -263.5319422447 0.207E-03 0.7525556534 0.0117338037 50248.5518 + 147 -263.5319311396 0.206E-03 0.7524706836 0.0117324108 50491.1636 + 148 -263.5319300868 0.205E-03 0.7524759336 0.0117321356 50585.3078 + 149 -263.5319297317 0.203E-03 0.7524512706 0.0117324078 50906.6319 + 151 -263.5318891483 0.193E-03 0.7521379911 0.0117270450 51048.9908 + 152 -263.5318706431 0.193E-03 0.7519638177 0.0117252158 51244.0196 + 153 -263.5318688795 0.192E-03 0.7519325887 0.0117251683 51496.4857 + 154 -263.5318652137 0.191E-03 0.7518913017 0.0117249536 51647.6078 + 155 -263.5318492171 0.190E-03 0.7517827412 0.0117226900 51902.0750 + 156 -263.5318421323 0.189E-03 0.7517424617 0.0117214052 51996.2950 + 157 -263.5318266630 0.188E-03 0.7516287884 0.0117192878 52191.5879 + 158 -263.5318311968 0.187E-03 0.7516128283 0.0117205127 52319.2962 + 159 -263.5317837508 0.184E-03 0.7510154431 0.0117175192 52439.3758 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 36.511463 GB ] [ VIRT MEM : 50.389488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 365106.327300 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41931914 + +.. >>>>> [ RES MEM : 36.511463 GB ] [ VIRT MEM : 50.389488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 365106.414638 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41931914 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8893365966873890 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43911443 +# PT2 -0.09266933 0.00018358 +# rPT2 -0.09159605 0.00018145 +# +# E+PT2 -263.53178375 0.00018358 +# E+rPT2 -263.53071047 0.00018145 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 5.038138648793020E-003 + E = -263.439114425771 + Variance = 0.751015443142407 + PT norm = 0.108247490512892 + PT2 = -9.266932505702061E-002 + rPT2 = -9.159604662187053E-002 + E+PT2 = -263.531783750828 +/- 1.835783412558893E-004 + E+rPT2 = -263.530710472393 +/- 1.814521719467966E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.08738277255 + Vee = 296.443532189369 + Vecp = 0.000000000000000E+000 + T = 263.122691888459 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0939 -263.65314702 + -0.0959 -263.62449433 + -0.0971 -263.61964299 + -0.0984 -263.61564857 + -0.0999 -263.61029913 + -0.1034 -263.60220646 + -0.1087 -263.60468351 + =========== =================== + +* Number of unique beta determinants 4983878 +* Number of unique alpha determinants 4961110 + +.. >>>>> [ RES MEM : 49.674648 GB ] [ VIRT MEM : 64.959000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 432524.045871 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 72 +* Memory(Gb) 125.9732737205923 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/pyrazine/cc-pvdz/slurm-504433.out b/pyrazine/cc-pvdz/slurm-504433.out index eba2f4a..d8d2ee1 100644 --- a/pyrazine/cc-pvdz/slurm-504433.out +++ b/pyrazine/cc-pvdz/slurm-504433.out @@ -50562,3 +50562,3429 @@ Virtual orbitals after localization : Average : 3.55989302966; Median : 2.96203 1.33 % in 34891 seconds 1.33 % in 34901 seconds 1.33 % in 34911 seconds + 1.33 % in 34921 seconds + 1.33 % in 34931 seconds + 1.33 % in 34941 seconds + 1.33 % in 34951 seconds + 1.33 % in 34961 seconds + 1.33 % in 34971 seconds + 1.33 % in 34981 seconds + 1.33 % in 34991 seconds + 1.33 % in 35001 seconds + 1.33 % in 35011 seconds + 1.34 % 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7817 seconds + 8.15 % in 7866 seconds + 8.19 % in 7922 seconds + 8.24 % in 7971 seconds + 8.29 % in 8026 seconds + 8.34 % in 8071 seconds + 8.38 % in 8140 seconds + 8.43 % in 8208 seconds + 8.48 % in 8288 seconds + 8.53 % in 8351 seconds + 8.58 % in 8620 seconds + 8.62 % in 8997 seconds + 8.67 % in 9365 seconds + 8.72 % in 9723 seconds + 8.77 % in 10123 seconds + 8.81 % in 10500 seconds + 8.86 % in 10866 seconds + 8.91 % in 11251 seconds + 8.96 % in 11627 seconds + 9.00 % in 12003 seconds + 9.05 % in 12417 seconds + 9.10 % in 12801 seconds + 9.15 % in 13179 seconds + 9.19 % in 13548 seconds + 9.24 % in 13921 seconds + 9.29 % in 14303 seconds + 9.34 % in 14678 seconds diff --git a/pyridazine/cc-pvdz/pyridazine.localized.nofci.out b/pyridazine/cc-pvdz/pyridazine.localized.nofci.out new file mode 100644 index 0000000..4055898 --- /dev/null +++ b/pyridazine/cc-pvdz/pyridazine.localized.nofci.out @@ -0,0 +1,4366 @@ +Date: 04/12/2020 11:53:00 +=============== +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 : pyridazine.localized + + +Task server running : tcp://172.28.1.30:41279 +* mo_num 104 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043622 s ] [ CPU TIME: 2.923888 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053891 s ] [ CPU TIME: 3.591757 s ] <<<<< .. + +* N_int 2 + MO map initialized: 14908530 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063626 s ] [ CPU TIME: 4.242389 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065483 s ] [ CPU TIME: 4.367464 s ] <<<<< .. + + AO map initialized : 18638565 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084248 s ] [ CPU TIME: 5.637649 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099235 s ] [ CPU TIME: 6.674720 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011497 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116495 s ] [ CPU TIME: 7.843916 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011551 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.140140 s ] [ CPU TIME: 9.451289 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011719 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148260 s ] [ CPU TIME: 10.011797 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011719 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.149427 s ] [ CPU TIME: 10.093848 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013195 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.244879 s ] [ CPU TIME: 15.601406 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.260515 s ] [ CPU TIME: 16.662958 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.289618 s ] [ CPU TIME: 18.665177 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.292702 s ] [ CPU TIME: 18.882627 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.688729 -1.225325 +C 6.000000 0.000000 -0.688729 -1.225325 +C 6.000000 0.000000 1.319090 0.018592 +C 6.000000 0.000000 -1.319090 0.018592 +N 7.000000 0.000000 0.667971 1.180619 +N 7.000000 0.000000 -0.667971 1.180619 +H 1.000000 0.000000 2.396137 0.102130 +H 1.000000 0.000000 -2.396137 0.102130 +H 1.000000 0.000000 1.264794 -2.137705 +H 1.000000 0.000000 -1.264794 -2.137705 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 113.518476486206 MB + Number of AO integrals : 9772013 + cpu time : 370.365204000000 s + wall time : 5.88860583305359 s ( x 62.8952275802002 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.128689 GB ] [ VIRT MEM : 5.191395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.088667 s ] [ CPU TIME: 380.959044 s ] <<<<< .. + + Buffers : 39.22267 MB / core + 44.54546 % in 2.79818701744080 s 2.433395385742188E-002 MB + 72.72727 % in 5.32325410842896 s 204.399658203125 MB + Molecular integrals provided: + Size of MO map 202.498928070068 MB + Number of MO integrals: 10530301 + cpu time : 408.317866000000 s + wall time : 7.12291693687439 s ( x 57.3245300511919 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.923557 GB ] [ VIRT MEM : 6.055614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.163703 s ] [ CPU TIME: 788.955412 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.923557 GB ] [ VIRT MEM : 6.055614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.197010 s ] [ CPU TIME: 791.314814 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 83886078 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.548382 GB ] [ VIRT MEM : 6.681107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.683236 s ] [ CPU TIME: 802.672978 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.548382 GB ] [ VIRT MEM : 6.681107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.683896 s ] [ CPU TIME: 802.673439 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 4.048458 GB ] [ VIRT MEM : 9.181599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.102899 s ] [ CPU TIME: 806.062901 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.048714 GB ] [ VIRT MEM : 9.181599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.220005 s ] [ CPU TIME: 809.820553 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 4.048714 GB ] [ VIRT MEM : 9.181599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.220828 s ] [ CPU TIME: 809.878698 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.048954 GB ] [ VIRT MEM : 11.682091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.222276 s ] [ CPU TIME: 809.973922 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.225403 s ] [ CPU TIME: 810.183788 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.226209 s ] [ CPU TIME: 810.240657 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.227847 s ] [ CPU TIME: 810.355652 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.228690 s ] [ CPU TIME: 810.414922 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 5.068241 GB ] [ VIRT MEM : 13.592289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.834655 s ] [ CPU TIME: 846.636303 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 5.068241 GB ] [ VIRT MEM : 13.592289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.859346 s ] [ CPU TIME: 847.396899 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.900967 s ] [ CPU TIME: 850.172456 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.902248 s ] [ CPU TIME: 850.262373 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.940684 s ] [ CPU TIME: 851.446181 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.942800 s ] [ CPU TIME: 851.596512 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.000412 s ] [ CPU TIME: 855.681934 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.006395 s ] [ CPU TIME: 856.106312 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.027413 s ] [ CPU TIME: 857.595451 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.029430 s ] [ CPU TIME: 857.738962 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.029738 s ] [ CPU TIME: 857.762383 s ] <<<<< .. + +* Nuclear repulsion energy 208.2702930201580 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.053401 s ] [ CPU TIME: 859.437542 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.092087 s ] [ CPU TIME: 878.898246 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.092783 s ] [ CPU TIME: 878.898723 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.104030 s ] [ CPU TIME: 878.899496 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.142318 s ] [ CPU TIME: 878.935010 s ] <<<<< .. + +* Energy of state 1 -262.6681224264412 +* 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 : 9.760017 GB ] [ VIRT MEM : 23.350693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.723895 s ] [ CPU TIME: 898.991797 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 23.350693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.724805 s ] [ CPU TIME: 899.056814 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 26.476677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.726031 s ] [ CPU TIME: 899.136331 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 26.476677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.726421 s ] [ CPU TIME: 899.164271 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 26.476677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.726797 s ] [ CPU TIME: 899.191647 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.6681224264412 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 98 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 9.761806 GB ] [ VIRT MEM : 33.354233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.901909 s ] [ CPU TIME: 929.227075 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 9.761200 GB ] [ VIRT MEM : 33.354233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.589699 s ] [ CPU TIME: 929.904811 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.761200 GB ] [ VIRT MEM : 33.354233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.574636 s ] [ CPU TIME: 960.747125 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 : 9.761234 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.736423 s ] [ CPU TIME: 965.754889 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2842199676255554E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.66812243 +# PT2 -0.75035598 0.00000000 +# rPT2 -0.61783011 0.00000000 +# +# E+PT2 -263.41847841 0.00000000 +# E+rPT2 -263.28595253 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.668122426441 + Variance = 2.75469880815928 + PT norm = 0.463143751015097 + PT2 = -0.750355981575501 + rPT2 = -0.617830105443883 + E+PT2 = -263.418478408017 +/- 0.000000000000000E+000 + E+rPT2 = -263.285952531885 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 9.761234 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.738184 s ] [ CPU TIME: 965.881243 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 = 208.270293020158 + Ven = -1030.19282532590 + Vee = 296.695462323184 + Vecp = 0.000000000000000E+000 + T = 262.558947556115 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.761272 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.831240 s ] [ CPU TIME: 972.468282 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.761272 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.877237 s ] [ CPU TIME: 975.718985 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.761272 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.919504 s ] [ CPU TIME: 978.704023 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.761700 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.992145 s ] [ CPU TIME: 1028.842061 s ] <<<<< .. + +* Energy of state 1 -262.7025824529179 +* 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 : 9.761871 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.583307 s ] [ CPU TIME: 1051.166141 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 9.761871 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.583706 s ] [ CPU TIME: 1051.195060 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7025824529179 + +.. >>>>> [ RES MEM : 13.199284 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.268837 s ] [ CPU TIME: 1082.580424 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 13.199284 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.269141 s ] [ CPU TIME: 1082.580676 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) 0.5893142335116864E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -263.4088959151 0.00 2.6368596436 0.1992193136 0.4641 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.199471 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.662093 s ] [ CPU TIME: 1129.954762 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 13.199471 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.662387 s ] [ CPU TIME: 1129.955008 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 0.5261332608785705E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.70258245 +# PT2 -0.70631346 0.00000000 +# rPT2 -0.58897772 0.00000000 +# +# E+PT2 -263.40889592 0.00000000 +# E+rPT2 -263.29156018 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.702582452918 + Variance = 2.63685964357179 + PT norm = 0.446339908187152 + PT2 = -0.706313462201534 + rPT2 = -0.588977724230735 + E+PT2 = -263.408895915119 +/- 0.000000000000000E+000 + E+rPT2 = -263.291560177149 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.23514095295 + Vee = 296.642402128830 + Vecp = 0.000000000000000E+000 + T = 262.619863351040 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6178 -263.40603177 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.199478 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.974230 s ] [ CPU TIME: 1184.553206 s ] <<<<< .. + +* Energy of state 1 -262.7371428001566 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.561892 s ] [ CPU TIME: 1204.904925 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.562280 s ] [ CPU TIME: 1204.932863 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7371428001566 + +.. >>>>> [ RES MEM : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.204618 s ] [ CPU TIME: 1234.358587 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.204909 s ] [ CPU TIME: 1234.358827 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) 0.5947294458746910E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -263.4033733564 0.00 2.5268748134 0.1855612630 0.4573 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.199680 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.263461 s ] [ CPU TIME: 1282.972468 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.199680 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.263750 s ] [ CPU TIME: 1282.972705 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 0.1069085944980537 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.73714280 +# PT2 -0.66623056 0.00000000 +# rPT2 -0.56195372 0.00000000 +# +# E+PT2 -263.40337336 0.00000000 +# E+rPT2 -263.29909652 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.737142800157 + Variance = 2.52687481338176 + PT norm = 0.430768224276257 + PT2 = -0.666230556258408 + rPT2 = -0.561953715109272 + E+PT2 = -263.403373356415 +/- 0.000000000000000E+000 + E+rPT2 = -263.299096515266 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.28333559273 + Vee = 296.597783862104 + Vecp = 0.000000000000000E+000 + T = 262.678115910309 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5890 -263.45581172 + -0.6178 -263.43062219 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.199680 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.645791 s ] [ CPU TIME: 1343.999266 s ] <<<<< .. + +* Energy of state 1 -262.7700834260077 +* S^2 of state 1 0.1037785953939340E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 14 +* Number of unique alpha determinants 14 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.308964 s ] [ CPU TIME: 1369.457454 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.309365 s ] [ CPU TIME: 1369.486387 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7700834260077 + +.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.951256 s ] [ CPU TIME: 1398.922268 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.951542 s ] [ CPU TIME: 1398.922501 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) 0.6055598706007003E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -263.4021914214 0.00 2.4613483933 0.1708964540 0.5105 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.199818 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.813826 s ] [ CPU TIME: 1450.301274 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.199818 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.814126 s ] [ CPU TIME: 1450.301523 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 0.1565635156500503 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.77008343 +# PT2 -0.63210800 0.00000000 +# rPT2 -0.53984961 0.00000000 +# +# E+PT2 -263.40219142 0.00000000 +# E+rPT2 -263.30993304 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.037785953939340E-002 + E = -262.770083426008 + Variance = 2.46134839328703 + PT norm = 0.413396243281128 + PT2 = -0.632107995409710 + rPT2 = -0.539849611186772 + E+PT2 = -263.402191421417 +/- 0.000000000000000E+000 + E+rPT2 = -263.309933037194 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.32164968350 + Vee = 296.558709123872 + Vecp = 0.000000000000000E+000 + T = 262.722564113458 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5620 -263.57459394 + -0.5890 -263.50900667 + -0.6178 -263.47027321 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.199986 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.149155 s ] [ CPU TIME: 1518.397945 s ] <<<<< .. + +* Energy of state 1 -262.8070941016238 +* S^2 of state 1 0.1005016320166973E-01 +* 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 : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.996591 s ] [ CPU TIME: 1544.937294 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.996977 s ] [ CPU TIME: 1544.965289 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8070941016238 + +.. >>>>> [ RES MEM : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.654130 s ] [ CPU TIME: 1581.251584 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.654415 s ] [ CPU TIME: 1581.251816 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) 0.6272207200527191E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -263.4023471062 0.00 2.3509899804 0.1590883331 0.5990 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.200394 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.612262 s ] [ CPU TIME: 1649.528414 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.200394 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.612551 s ] [ CPU TIME: 1649.528652 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 0.2108578095092838 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.80709410 +# PT2 -0.59525300 0.00000000 +# rPT2 -0.51355275 0.00000000 +# +# E+PT2 -263.40234711 0.00000000 +# E+rPT2 -263.32064685 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.005016320166973E-002 + E = -262.807094101624 + Variance = 2.35098998044917 + PT norm = 0.398858788432905 + PT2 = -0.595253004557813 + rPT2 = -0.513552753102587 + E+PT2 = -263.402347106182 +/- 0.000000000000000E+000 + E+rPT2 = -263.320646854726 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.27238872886 + Vee = 296.462278866072 + Vecp = 0.000000000000000E+000 + T = 262.732722741002 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5398 -263.52987757 + -0.5620 -263.54899830 + -0.5890 -263.52227475 + -0.6178 -263.49230111 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.201973 GB ] [ VIRT MEM : 36.805241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.651226 s ] [ CPU TIME: 1729.273179 s ] <<<<< .. + +* Energy of state 1 -262.8462061234069 +* S^2 of state 1 0.1008654424215882E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 48 +* Number of unique alpha determinants 48 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.660832 s ] [ CPU TIME: 1765.453535 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.661217 s ] [ CPU TIME: 1765.481559 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8462061234069 + +.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.671498 s ] [ CPU TIME: 1808.158175 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.671785 s ] [ CPU TIME: 1808.158408 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) 0.6705424189567566E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 70 -263.3836724174 0.824E-02 2.1900110730 0.1400574324 1.0496 + 76 -263.3979501190 0.00 2.2350289758 0.1443754363 1.0662 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.204582 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.716325 s ] [ CPU TIME: 1912.552323 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.204582 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.716616 s ] [ CPU TIME: 1912.552567 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 0.2677922635461388 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.84620612 +# PT2 -0.55174400 0.00000000 +# rPT2 -0.48213548 0.00000000 +# +# E+PT2 -263.39795012 0.00000000 +# E+rPT2 -263.32834160 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.008654424215882E-003 + E = -262.846206123407 + Variance = 2.23502897578859 + PT norm = 0.379967677945936 + PT2 = -0.551743995578422 + rPT2 = -0.482135475897855 + E+PT2 = -263.397950118985 +/- 0.000000000000000E+000 + E+rPT2 = -263.328341599305 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.28586622581 + Vee = 296.398198680186 + Vecp = 0.000000000000000E+000 + T = 262.771168402058 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5136 -263.44642660 + -0.5398 -263.48168243 + -0.5620 -263.50647384 + -0.5890 -263.50376631 + -0.6178 -263.48930557 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.206181 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.105515 s ] [ CPU TIME: 1979.698252 s ] <<<<< .. + +* Energy of state 1 -262.8868461427716 +* S^2 of state 1 0.7163124675876095E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 87 +* Number of unique alpha determinants 87 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.701068 s ] [ CPU TIME: 2005.777439 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.701456 s ] [ CPU TIME: 2005.806641 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8868461427716 + +.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.355098 s ] [ CPU TIME: 2042.107547 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.355383 s ] [ CPU TIME: 2042.107780 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) 0.7571858167648315E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -263.3187015773 0.905E-01 1.9688664520 0.1065654601 1.0108 + 154 -263.3984448382 0.00 2.1191964562 0.1312496848 1.7485 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.206440 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.834232 s ] [ CPU TIME: 2199.190987 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.206440 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.834525 s ] [ CPU TIME: 2199.191228 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 0.3242198296747723 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.88684614 +# PT2 -0.51159870 0.00000000 +# rPT2 -0.45224207 0.00000000 +# +# E+PT2 -263.39844484 0.00000000 +# E+rPT2 -263.33908821 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 7.163124675876095E-003 + E = -262.886846142772 + Variance = 2.11919645616941 + PT norm = 0.362283983679414 + PT2 = -0.511598695403948 + rPT2 = -0.452242066684462 + E+PT2 = -263.398444838176 +/- 0.000000000000000E+000 + E+rPT2 = -263.339088209456 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.30406883664 + Vee = 296.343777216854 + Vecp = 0.000000000000000E+000 + T = 262.803152456859 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4821 -263.50166817 + -0.5136 -263.47430206 + -0.5398 -263.48479000 + -0.5620 -263.49915662 + -0.5890 -263.49917129 + -0.6178 -263.49018402 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.214333 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.972597 s ] [ CPU TIME: 2282.354769 s ] <<<<< .. + +* Energy of state 1 -262.9371507239309 +* S^2 of state 1 0.1967736223987775E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 129 +* Number of unique alpha determinants 130 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.545305 s ] [ CPU TIME: 2321.322366 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.545686 s ] [ CPU TIME: 2321.350221 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9371507239309 + +.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.584609 s ] [ CPU TIME: 2364.019302 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.584899 s ] [ CPU TIME: 2364.019538 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) 0.9304726123809814E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.2950002061 0.116 1.7427592724 0.0844650105 1.1304 + 208 -263.3970541146 0.327E-02 1.9695174720 0.1146165799 2.2022 + 313 -263.3979828371 0.00 1.9746392690 0.1148420543 2.9391 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.214870 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180.421353 s ] [ CPU TIME: 2601.921617 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.214870 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180.421642 s ] [ CPU TIME: 2601.921855 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 0.3926862862862934 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.93715072 +# PT2 -0.46083211 0.00000000 +# rPT2 -0.41336090 0.00000000 +# +# E+PT2 -263.39798284 0.00000000 +# E+rPT2 -263.35051162 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.967736223987775E-002 + E = -262.937150723931 + Variance = 1.97463926898303 + PT norm = 0.338883540867708 + PT2 = -0.460832113212319 + rPT2 = -0.413360898476013 + E+PT2 = -263.397982837143 +/- 0.000000000000000E+000 + E+rPT2 = -263.350511622407 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.32242559264 + Vee = 296.270543324789 + Vecp = 0.000000000000000E+000 + T = 262.844438523762 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4522 -263.47195839 + -0.4821 -263.48350356 + -0.5136 -263.47591718 + -0.5398 -263.48152410 + -0.5620 -263.49108861 + -0.5890 -263.49268177 + -0.6178 -263.48770262 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.226856 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.996666 s ] [ CPU TIME: 2678.767573 s ] <<<<< .. + +* Energy of state 1 -262.9958417849493 +* S^2 of state 1 0.2079079778595078E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 225 +* Number of unique alpha determinants 224 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.671325 s ] [ CPU TIME: 2706.130253 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.671710 s ] [ CPU TIME: 2706.158485 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9958417849493 + +.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.331194 s ] [ CPU TIME: 2742.414648 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.331484 s ] [ CPU TIME: 2742.414885 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) 0.1277046203613281E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.3027598897 0.101 1.4838747178 0.0714085721 1.6136 + 241 -263.3936278234 0.375E-02 1.7541627908 0.0965681436 2.6213 + 381 -263.3969522416 0.362E-02 1.7902697564 0.0965208840 3.6226 + 516 -263.3997187500 0.317E-02 1.8007051938 0.0971719006 4.6335 + 629 -263.4018292101 0.00 1.8144378814 0.0975178536 5.3661 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.227539 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.018501 s ] [ CPU TIME: 3159.899299 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.227539 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.018795 s ] [ CPU TIME: 3159.899541 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 0.4684243768158859 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.99584178 +# PT2 -0.40598743 0.00000000 +# rPT2 -0.36991419 0.00000000 +# +# E+PT2 -263.40182921 0.00000000 +# E+rPT2 -263.36575597 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.079079778595078E-002 + E = -262.995841784949 + Variance = 1.81443788137031 + PT norm = 0.312278487190064 + PT2 = -0.405987425169691 + rPT2 = -0.369914187593543 + E+PT2 = -263.401829210119 +/- 0.000000000000000E+000 + E+rPT2 = -263.365755972543 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.33311685939 + Vee = 296.187458990994 + Vecp = 0.000000000000000E+000 + T = 262.879523063291 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4134 -263.49554949 + -0.4522 -263.48540511 + -0.4821 -263.48727516 + -0.5136 -263.48206577 + -0.5398 -263.48421066 + -0.5620 -263.48989086 + -0.5890 -263.49114157 + =========== =================== + +* Number of unique alpha determinants 366 +* Number of unique beta determinants 366 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.063306 s ] [ CPU TIME: 3238.486205 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.064433 s ] [ CPU TIME: 3238.552632 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.065616 s ] [ CPU TIME: 3238.637426 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.066394 s ] [ CPU TIME: 3238.692953 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.066742 s ] [ CPU TIME: 3238.718052 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) 0.2903338521718979E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -262.9960667440 0.020746 0.161E-01 + 2 -263.0593769501 0.019521 0.285E-03 + 3 -263.0603851965 0.018971 0.228E-04 + 4 -263.0604571621 0.018810 0.549E-05 + 5 -263.0604631608 0.018719 0.413E-06 + 6 -263.0604639761 0.018727 0.118E-07 + 7 -263.0604640223 0.018730 0.568E-09 + 8 -263.0604640246 0.018729 0.274E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.228577 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.122125 s ] [ CPU TIME: 3242.666061 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.228577 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211.122512 s ] [ CPU TIME: 3242.694198 s ] <<<<< .. + +* Energy of state 1 -263.0604640246029 +* S^2 of state 1 0.1872856618327019E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.445590 s ] [ CPU TIME: 3280.831581 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.445977 s ] [ CPU TIME: 3280.859443 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 51 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0604640246029 + +.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.502236 s ] [ CPU TIME: 3323.538949 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.502551 s ] [ CPU TIME: 3323.539209 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 51 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1970342397689819E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4079288590 0.366E-03 1.6256639099 0.0805174817 2.5184 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.232731 GB ] [ VIRT MEM : 36.984821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.659739 s ] [ CPU TIME: 3576.055431 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.232731 GB ] [ VIRT MEM : 36.984821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.660029 s ] [ CPU TIME: 3576.055669 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 51 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5484511409622894 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.06046402 +# PT2 -0.34747216 0.00026886 +# rPT2 -0.32157966 0.00024882 +# +# E+PT2 -263.40793619 0.00026886 +# E+rPT2 -263.38204368 0.00024882 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.872856618327019E-002 + E = -263.060464024603 + Variance = 1.62590897527626 + PT norm = 0.283754488080902 + PT2 = -0.347472161117346 + rPT2 = -0.321579657416084 + E+PT2 = -263.407936185720 +/- 2.688586056818792E-004 + E+rPT2 = -263.382043682019 +/- 2.488241303433408E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.34291079202 + Vee = 296.101077785372 + Vecp = 0.000000000000000E+000 + T = 262.911075961888 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3699 -263.49040919 + -0.4134 -263.49258525 + -0.4522 -263.48834979 + -0.4821 -263.48873753 + -0.5136 -263.48532833 + -0.5398 -263.48615815 + -0.5620 -263.48963694 + =========== =================== + +* Number of unique alpha determinants 640 +* Number of unique beta determinants 638 + +.. >>>>> [ RES MEM : 13.232857 GB ] [ VIRT MEM : 36.984821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.060302 s ] [ CPU TIME: 3643.061271 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) 0.5410317331552505E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.0604718900 0.018702 0.165E-01 + 2 -263.1232078743 0.018099 0.333E-03 + 3 -263.1243767149 0.018639 0.248E-04 + 4 -263.1244675758 0.018842 0.198E-05 + 5 -263.1244742425 0.018886 0.153E-06 + 6 -263.1244747408 0.018881 0.943E-08 + 7 -263.1244747778 0.018879 0.986E-09 + 8 -263.1244747816 0.018879 0.103E-09 + 9 -263.1244747820 0.018879 0.883E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.236080 GB ] [ VIRT MEM : 37.139446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.113170 s ] [ CPU TIME: 3646.797181 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.236080 GB ] [ VIRT MEM : 37.139446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.113566 s ] [ CPU TIME: 3646.825574 s ] <<<<< .. + +* Energy of state 1 -263.1244747819795 +* S^2 of state 1 0.1887925001778593E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.809073 s ] [ CPU TIME: 3677.231404 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.809469 s ] [ CPU TIME: 3677.260481 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1244747819795 + +.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.465106 s ] [ CPU TIME: 3713.491355 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.465399 s ] [ CPU TIME: 3713.491595 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3356687426567077E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4181691062 0.777E-03 1.4597051961 0.0645683942 4.6452 + 8 -263.4185358619 0.278E-03 1.4621963246 0.0646178783 5.9948 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.261723 GB ] [ VIRT MEM : 37.170956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.176624 s ] [ CPU TIME: 4213.175498 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.261723 GB ] [ VIRT MEM : 37.170956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.176919 s ] [ CPU TIME: 4213.175741 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6221665921749233 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.12447478 +# PT2 -0.29390716 0.00023192 +# rPT2 -0.27607328 0.00021785 +# +# E+PT2 -263.41838194 0.00023192 +# E+rPT2 -263.40054806 0.00021785 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.887925001778593E-002 + E = -263.124474781980 + Variance = 1.46077115525114 + PT norm = 0.254162045535156 + PT2 = -0.293907157238420 + rPT2 = -0.276073280135131 + E+PT2 = -263.418381939218 +/- 2.319231139809008E-004 + E+rPT2 = -263.400548062115 +/- 2.178503423239919E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.35322791531 + Vee = 296.015459209957 + Vecp = 0.000000000000000E+000 + T = 262.943000903218 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3216 -263.51280848 + -0.3699 -263.50224701 + -0.4134 -263.49953535 + -0.4522 -263.49528059 + -0.4821 -263.49426603 + -0.5136 -263.49116815 + -0.5398 -263.49096201 + =========== =================== + +* Number of unique alpha determinants 1121 +* Number of unique beta determinants 1120 + +.. >>>>> [ RES MEM : 13.262028 GB ] [ VIRT MEM : 37.170956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 260.479335 s ] [ CPU TIME: 4279.357880 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) 0.1022634655237198E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.1244899287 0.018865 0.160E-01 + 2 -263.1888322215 0.016471 0.370E-03 + 3 -263.1902370982 0.016383 0.391E-04 + 4 -263.1903233547 0.016170 0.866E-05 + 5 -263.1903339108 0.016179 0.636E-06 + 6 -263.1903355058 0.016159 0.469E-07 + 7 -263.1903356870 0.016152 0.492E-08 + 8 -263.1903357065 0.016152 0.526E-09 + 9 -263.1903357085 0.016152 0.516E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.270885 GB ] [ VIRT MEM : 37.347675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 260.575608 s ] [ CPU TIME: 4286.258725 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.270885 GB ] [ VIRT MEM : 37.347675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 260.576004 s ] [ CPU TIME: 4286.287723 s ] <<<<< .. + +* Energy of state 1 -263.1903357085342 +* S^2 of state 1 0.1615170276010244E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.271198 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 262.348959 s ] [ CPU TIME: 4320.105835 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.271198 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 262.349386 s ] [ CPU TIME: 4320.136550 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 84 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1903357085342 + +.. >>>>> [ RES MEM : 13.271702 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.012996 s ] [ CPU TIME: 4356.599474 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.271702 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.013317 s ] [ CPU TIME: 4356.599743 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 84 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6129323840141297E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4327741070 0.119E-02 1.2935788477 0.0500527935 8.8380 + 13 -263.4332740083 0.301E-03 1.2986344525 0.0501011545 10.0777 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.326950 GB ] [ VIRT MEM : 37.402786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 287.702024 s ] [ CPU TIME: 5177.674080 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.326950 GB ] [ VIRT MEM : 37.402786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 287.702341 s ] [ CPU TIME: 5177.674345 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 84 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6922694355126918 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.19033571 +# PT2 -0.24294926 0.00028101 +# rPT2 -0.23135811 0.00026760 +# +# E+PT2 -263.43328497 0.00028101 +# E+rPT2 -263.42169382 0.00026760 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.615170276010244E-002 + E = -263.190335708534 + Variance = 1.29880758532256 + PT norm = 0.223831416765382 + PT2 = -0.242949264021784 + rPT2 = -0.231358106483480 + E+PT2 = -263.433284972556 +/- 2.810121107405992E-004 + E+rPT2 = -263.421693815018 +/- 2.676049672413973E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.41356422961 + Vee = 295.964039533141 + Vecp = 0.000000000000000E+000 + T = 262.988895967779 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2761 -263.53110279 + -0.3216 -263.52284502 + -0.3699 -263.51344173 + -0.4134 -263.50883301 + -0.4522 -263.50419212 + -0.4821 -263.50215964 + -0.5136 -263.49899107 + =========== =================== + +* Number of unique alpha determinants 2022 +* Number of unique beta determinants 2022 + +.. >>>>> [ RES MEM : 13.327541 GB ] [ VIRT MEM : 37.402786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.793368 s ] [ CPU TIME: 5259.766871 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) 0.1967820152640343E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.1903553704 0.016158 0.145E-01 + 2 -263.2493702890 0.012529 0.349E-03 + 3 -263.2507195662 0.012994 0.300E-04 + 4 -263.2508059471 0.012980 0.498E-05 + 5 -263.2508163967 0.013009 0.963E-06 + 6 -263.2508184135 0.013010 0.687E-07 + 7 -263.2508186807 0.013011 0.915E-08 + 8 -263.2508187172 0.013012 0.112E-08 + 9 -263.2508187215 0.013013 0.115E-09 + 10 -263.2508187219 0.013013 0.115E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.342476 GB ] [ VIRT MEM : 37.600151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294.014052 s ] [ CPU TIME: 5275.604789 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.339252 GB ] [ VIRT MEM : 37.595562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294.014919 s ] [ CPU TIME: 5275.667970 s ] <<<<< .. + +* Energy of state 1 -263.2508187219067 +* S^2 of state 1 0.1301258973280780E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.341686 GB ] [ VIRT MEM : 37.596039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 296.279331 s ] [ CPU TIME: 5319.759102 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.341686 GB ] [ VIRT MEM : 37.596039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 296.279743 s ] [ CPU TIME: 5319.789112 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.2508187219067 + +.. >>>>> [ RES MEM : 13.339787 GB ] [ VIRT MEM : 37.588226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.297511 s ] [ CPU TIME: 5362.571991 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.339787 GB ] [ VIRT MEM : 37.588226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.297828 s ] [ CPU TIME: 5362.572254 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 +* Number of tasks 10576 +* Number of fragmented tasks 336 +* Number of threads for PT2 72 +* Memory (Gb) 0.1167822360992432 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4481489599 0.134E-02 1.1487147490 0.0374349822 8.8879 + 7 -263.4491610359 0.778E-03 1.1585879545 0.0375300269 10.9088 + 9 -263.4489539153 0.634E-03 1.1574408728 0.0374937783 12.2989 + 12 -263.4487382891 0.450E-03 1.1564226148 0.0374549072 14.1212 + 14 -263.4488644417 0.389E-03 1.1573688087 0.0374741737 15.4401 + 17 -263.4490150962 0.439E-03 1.1587162952 0.0374911600 16.8151 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.469551 GB ] [ VIRT MEM : 37.701214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326.868954 s ] [ CPU TIME: 6682.310086 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.469551 GB ] [ VIRT MEM : 37.701214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326.869280 s ] [ CPU TIME: 6682.310360 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7526404060711401 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.25081872 +# PT2 -0.19808705 0.00042812 +# rPT2 -0.19093100 0.00041265 +# +# E+PT2 -263.44890577 0.00042812 +# E+rPT2 -263.44174972 0.00041265 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.301258973280780E-002 + E = -263.250818721907 + Variance = 1.15766478153878 + PT norm = 0.193596898683102 + PT2 = -0.198087050818730 + rPT2 = -0.190931002813344 + E+PT2 = -263.448905772725 +/- 4.281189377344303E-004 + E+rPT2 = -263.441749724720 +/- 4.126528097983551E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.50542447911 + Vee = 295.941166991259 + Vecp = 0.000000000000000E+000 + T = 263.043145745790 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2314 -263.53647071 + -0.2761 -263.53393480 + -0.3216 -263.52832988 + -0.3699 -263.52093814 + -0.4134 -263.51626006 + -0.4522 -263.51179697 + -0.4821 -263.50937617 + =========== =================== + +* Number of unique alpha determinants 4051 +* Number of unique beta determinants 4050 + +.. >>>>> [ RES MEM : 13.470348 GB ] [ VIRT MEM : 37.701214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.300132 s ] [ CPU TIME: 6752.405223 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) 0.3925250470638275E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.2508286943 0.013017 0.113E-01 + 2 -263.3000493994 0.009285 0.306E-03 + 3 -263.3012067414 0.009594 0.451E-04 + 4 -263.3013023516 0.009601 0.101E-04 + 5 -263.3013214126 0.009647 0.115E-05 + 6 -263.3013252390 0.009661 0.134E-06 + 7 -263.3013258030 0.009664 0.183E-07 + 8 -263.3013258806 0.009664 0.238E-08 + 9 -263.3013258906 0.009664 0.317E-09 + 10 -263.3013258919 0.009664 0.383E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.496269 GB ] [ VIRT MEM : 37.820335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.881474 s ] [ CPU TIME: 6794.116822 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.486290 GB ] [ VIRT MEM : 37.806465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.883143 s ] [ CPU TIME: 6794.237064 s ] <<<<< .. + +* Energy of state 1 -263.3013258919127 +* S^2 of state 1 0.9663974123904750E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.490841 GB ] [ VIRT MEM : 37.806465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 335.037022 s ] [ CPU TIME: 6846.372608 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.490841 GB ] [ VIRT MEM : 37.806465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 335.037459 s ] [ CPU TIME: 6846.404189 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.3013258919127 + +.. >>>>> [ RES MEM : 13.479774 GB ] [ VIRT MEM : 37.797184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 337.694496 s ] [ CPU TIME: 6882.994300 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.479774 GB ] [ VIRT MEM : 37.797184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 337.694832 s ] [ CPU TIME: 6882.994584 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21214 +* Number of fragmented tasks 367 +* Number of threads for PT2 72 +* Memory (Gb) 0.2277225911617279 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4641109745 0.184E-02 1.0383456135 0.0281131277 11.1625 + 6 -263.4634745798 0.830E-03 1.0287895937 0.0281090255 13.4774 + 8 -263.4633706978 0.578E-03 1.0291895942 0.0280741168 15.6174 + 11 -263.4633163228 0.397E-03 1.0295412115 0.0280547914 17.5201 + 12 -263.4634689608 0.394E-03 1.0307300239 0.0280764969 19.6022 + 15 -263.4635549437 0.338E-03 1.0322390482 0.0280744482 22.2998 + 19 -263.4635230048 0.335E-03 1.0327085321 0.0280595231 24.1341 + 20 -263.4635334490 0.286E-03 1.0325963949 0.0280647813 25.1441 + 24 -263.4636717953 0.220E-03 1.0335589478 0.0280841056 27.8677 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.693253 GB ] [ VIRT MEM : 37.981728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.112789 s ] [ CPU TIME: 9021.165603 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.693253 GB ] [ VIRT MEM : 37.981728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.113139 s ] [ CPU TIME: 9021.165902 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 0.8000246928105832 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.30132589 +# PT2 -0.16227007 0.00019699 +# rPT2 -0.15783875 0.00019161 +# +# E+PT2 -263.46359596 0.00019699 +# E+rPT2 -263.45916464 0.00019161 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 9.663974123904750E-003 + E = -263.301325891913 + Variance = 1.03285077849183 + PT norm = 0.167555859805988 + PT2 = -0.162270066691374 + rPT2 = -0.157838749150963 + E+PT2 = -263.463595958604 +/- 1.969872130255346E-004 + E+rPT2 = -263.459164641064 +/- 1.916078296918411E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.48622111951 + Vee = 295.863440011441 + Vecp = 0.000000000000000E+000 + T = 263.051162195997 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1909 -263.54222784 + -0.2314 -263.53933221 + -0.2761 -263.53675410 + -0.3216 -263.53233179 + -0.3699 -263.52633194 + -0.4134 -263.52200783 + -0.4522 -263.51790327 + =========== =================== + +* Number of unique alpha determinants 7669 +* Number of unique beta determinants 7669 + +.. >>>>> [ RES MEM : 13.695389 GB ] [ VIRT MEM : 37.981728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 381.626808 s ] [ CPU TIME: 9101.729567 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) 0.7710128277540207E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3013286707 0.009662 0.815E-02 + 2 -263.3384720769 0.006363 0.287E-03 + 3 -263.3393841554 0.006533 0.584E-04 + 4 -263.3394739747 0.006515 0.762E-05 + 5 -263.3394911489 0.006517 0.610E-06 + 6 -263.3394937860 0.006517 0.885E-07 + 7 -263.3394941789 0.006518 0.148E-07 + 8 -263.3394942443 0.006518 0.236E-08 + 9 -263.3394942546 0.006518 0.373E-09 + 10 -263.3394942562 0.006518 0.541E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.738712 GB ] [ VIRT MEM : 38.026596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.261769 s ] [ CPU TIME: 9219.153124 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.718651 GB ] [ VIRT MEM : 37.998756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.264808 s ] [ CPU TIME: 9219.371679 s ] <<<<< .. + +* Energy of state 1 -263.3394942562198 +* S^2 of state 1 0.6518261065154363E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.707825 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 385.599914 s ] [ CPU TIME: 9278.571748 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.707825 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 385.600412 s ] [ CPU TIME: 9278.607781 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.3394942562198 + +.. >>>>> [ RES MEM : 13.707260 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.260175 s ] [ CPU TIME: 9315.408562 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.707260 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.260555 s ] [ CPU TIME: 9315.408887 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 47818 +* Number of fragmented tasks 5748 +* Number of threads for PT2 72 +* Memory (Gb) 0.4496032416820526 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4766511029 0.112E-02 0.9463549882 0.0216187513 13.7699 + 4 -263.4772780014 0.112E-02 0.9491939817 0.0217315535 14.8007 + 5 -263.4770572625 0.897E-03 0.9466637952 0.0217161104 15.8163 + 6 -263.4765216890 0.910E-03 0.9426713827 0.0216426150 18.0735 + 7 -263.4766367094 0.789E-03 0.9418557375 0.0216893442 19.3443 + 8 -263.4765376245 0.691E-03 0.9399942682 0.0216934280 20.8053 + 9 -263.4767477205 0.666E-03 0.9430518204 0.0216971665 23.0567 + 11 -263.4769916025 0.592E-03 0.9444692376 0.0217427785 25.9552 + 14 -263.4767400129 0.530E-03 0.9442061882 0.0216782089 29.0857 + 15 -263.4766970922 0.494E-03 0.9434869054 0.0216778493 30.1923 + 18 -263.4767083911 0.395E-03 0.9438949703 0.0216716107 31.3252 + 19 -263.4768388713 0.363E-03 0.9453305633 0.0216823004 33.7966 + 20 -263.4767888019 0.348E-03 0.9446668532 0.0216805070 34.9412 + 23 -263.4768957359 0.292E-03 0.9452926643 0.0216991097 36.6553 + 24 -263.4769227629 0.281E-03 0.9452511473 0.0217069316 38.8734 + 27 -263.4768294404 0.289E-03 0.9444856830 0.0216956412 40.5373 + 28 -263.4768974381 0.299E-03 0.9456006058 0.0216953337 42.0343 + 29 -263.4768274420 0.297E-03 0.9450479406 0.0216860789 43.4452 + 31 -263.4767605406 0.234E-03 0.9443965289 0.0216797396 45.4232 + 32 -263.4767371058 0.234E-03 0.9440942766 0.0216782155 46.5242 + 34 -263.4767029926 0.201E-03 0.9438895913 0.0216730924 48.5104 + 35 -263.4767203248 0.195E-03 0.9442105572 0.0216720813 49.7525 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.059193 GB ] [ VIRT MEM : 38.287285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.378443 s ] [ CPU TIME: 12981.552729 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 14.059193 GB ] [ VIRT MEM : 38.287285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.378826 s ] [ CPU TIME: 12981.553058 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8329280180029496 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.33949426 +# PT2 -0.13722607 0.00019499 +# rPT2 -0.13431518 0.00019085 +# +# E+PT2 -263.47672032 0.00019499 +# E+rPT2 -263.47380944 0.00019085 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.518261065154363E-003 + E = -263.339494256220 + Variance = 0.944210557197832 + PT norm = 0.147214405718471 + PT2 = -0.137226068572046 + rPT2 = -0.134315179097399 + E+PT2 = -263.476720324792 +/- 1.949876862102656E-004 + E+rPT2 = -263.473809435317 +/- 1.908515362106227E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.48874408781 + Vee = 295.809540940444 + Vecp = 0.000000000000000E+000 + T = 263.069415870988 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1578 -263.55742847 + -0.1909 -263.54900604 + -0.2314 -263.54430753 + -0.2761 -263.54093172 + -0.3216 -263.53670798 + -0.3699 -263.53134374 + -0.4134 -263.52724026 + =========== =================== + +* Number of unique alpha determinants 14743 +* Number of unique beta determinants 14726 + +.. >>>>> [ RES MEM : 14.066536 GB ] [ VIRT MEM : 38.287285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.220772 s ] [ CPU TIME: 13085.941002 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) 0.1523202657699585 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3394948007 0.006518 0.550E-02 + 2 -263.3663683359 0.004439 0.273E-03 + 3 -263.3671120897 0.004560 0.602E-04 + 4 -263.3672024965 0.004562 0.543E-05 + 5 -263.3672178572 0.004558 0.433E-06 + 6 -263.3672198731 0.004558 0.669E-07 + 7 -263.3672201806 0.004559 0.120E-07 + 8 -263.3672202375 0.004559 0.208E-08 + 9 -263.3672202473 0.004559 0.343E-09 + 10 -263.3672202489 0.004559 0.564E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.149048 GB ] [ VIRT MEM : 38.386013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 458.002340 s ] [ CPU TIME: 13429.339666 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.108944 GB ] [ VIRT MEM : 38.330341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 458.007637 s ] [ CPU TIME: 13429.720639 s ] <<<<< .. + +* Energy of state 1 -263.3672202488697 +* S^2 of state 1 0.4559470541293962E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.078419 GB ] [ VIRT MEM : 38.295143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.189221 s ] [ CPU TIME: 13501.756403 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 14.078419 GB ] [ VIRT MEM : 38.295143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 461.189801 s ] [ CPU TIME: 13501.798623 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.3672202488697 + +.. >>>>> [ RES MEM : 14.088387 GB ] [ VIRT MEM : 38.304932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.864906 s ] [ CPU TIME: 13539.588414 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 14.088387 GB ] [ VIRT MEM : 38.304932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.865400 s ] [ CPU TIME: 13539.588853 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 98586 +* Number of fragmented tasks 7157 +* Number of threads for PT2 72 +* Memory (Gb) 0.8933645427227020 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4893221573 0.868E-03 0.8936629395 0.0178155601 21.0567 + 4 -263.4888402382 0.787E-03 0.8879519557 0.0177756924 24.2306 + 5 -263.4887041951 0.562E-03 0.8861934695 0.0177730713 26.5026 + 6 -263.4881549390 0.847E-03 0.8831518208 0.0176800959 28.9854 + 7 -263.4886152697 0.830E-03 0.8885179654 0.0177113583 32.3256 + 8 -263.4884833637 0.727E-03 0.8865002268 0.0177075164 34.1681 + 9 -263.4884046190 0.657E-03 0.8856847222 0.0176997351 36.6816 + 11 -263.4884894037 0.572E-03 0.8862907443 0.0177078359 39.0189 + 12 -263.4883163956 0.566E-03 0.8852348152 0.0176793029 40.8017 + 14 -263.4879449385 0.565E-03 0.8815864296 0.0176392858 43.8356 + 15 -263.4878310308 0.549E-03 0.8813550138 0.0176142565 46.0735 + 17 -263.4878578482 0.513E-03 0.8818649667 0.0176112897 47.6077 + 18 -263.4877546873 0.494E-03 0.8807685638 0.0176033443 48.6310 + 19 -263.4875049758 0.531E-03 0.8783218827 0.0175765393 51.7196 + 20 -263.4873078191 0.542E-03 0.8762946896 0.0175570264 53.1000 + 22 -263.4872787491 0.506E-03 0.8755328528 0.0175608108 56.0699 + 23 -263.4873245813 0.474E-03 0.8751185836 0.0175793240 58.2381 + 26 -263.4873747779 0.427E-03 0.8759059657 0.0175812465 59.8230 + 27 -263.4873565892 0.411E-03 0.8755558038 0.0175821417 61.8767 + 28 -263.4873457076 0.396E-03 0.8755148079 0.0175802538 63.3799 + 29 -263.4872784629 0.358E-03 0.8754631184 0.0175635442 66.9227 + 30 -263.4873531897 0.354E-03 0.8759698401 0.0175747396 69.4391 + 32 -263.4872905617 0.344E-03 0.8753394884 0.0175682952 71.3897 + 34 -263.4872072711 0.323E-03 0.8744633331 0.0175615191 74.6286 + 35 -263.4871371311 0.321E-03 0.8737538543 0.0175545359 76.4265 + 36 -263.4871389013 0.322E-03 0.8739759276 0.0175505114 77.5739 + 39 -263.4871038085 0.307E-03 0.8739333818 0.0175416282 79.5826 + 41 -263.4871392316 0.285E-03 0.8748061371 0.0175372400 82.6802 + 42 -263.4872143006 0.278E-03 0.8751029343 0.0175510245 85.8448 + 45 -263.4872076919 0.260E-03 0.8749983158 0.0175499000 86.9284 + 47 -263.4870639832 0.267E-03 0.8737786357 0.0175324936 90.1330 + 49 -263.4871156740 0.259E-03 0.8741434295 0.0175400853 91.6454 + 50 -263.4871205236 0.241E-03 0.8743107808 0.0175384224 93.3098 + 51 -263.4871495028 0.238E-03 0.8744643139 0.0175431728 94.7539 + 54 -263.4871583254 0.208E-03 0.8744081130 0.0175464617 98.5520 + 60 -263.4872355287 0.189E-03 0.8750180308 0.0175564098 100.9553 + 62 -263.4871891467 0.186E-03 0.8746435746 0.0175506554 102.3094 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.806057 GB ] [ VIRT MEM : 38.915318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 574.668623 s ] [ CPU TIME: 20899.706541 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 14.806057 GB ] [ VIRT MEM : 38.915318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 574.669112 s ] [ CPU TIME: 20899.706975 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8553815521266663 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.36722025 +# PT2 -0.11996890 0.00018568 +# rPT2 -0.11789968 0.00018248 +# +# E+PT2 -263.48718915 0.00018568 +# E+rPT2 -263.48511993 0.00018248 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.559470541293962E-003 + E = -263.367220248870 + Variance = 0.874643574595314 + PT norm = 0.132478886572752 + PT2 = -0.119968897790196 + rPT2 = -0.117899681116616 + E+PT2 = -263.487189146660 +/- 1.856785612727247E-004 + E+rPT2 = -263.485119929986 +/- 1.824759880892662E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.48091679061 + Vee = 295.755827173826 + Vecp = 0.000000000000000E+000 + T = 263.087576347760 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1343 -263.56635437 + -0.1578 -263.56126731 + -0.1909 -263.55379188 + -0.2314 -263.54860948 + -0.2761 -263.54481945 + -0.3216 -263.54066906 + -0.3699 -263.53568749 + =========== =================== + +* Number of unique beta determinants 27989 +* Number of unique alpha determinants 28244 + +.. >>>>> [ RES MEM : 14.821243 GB ] [ VIRT MEM : 38.918285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 587.423753 s ] [ CPU TIME: 21097.261285 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) 0.3008468933403492 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3672203289 0.004560 0.358E-02 + 2 -263.3860330606 0.003152 0.211E-03 + 3 -263.3865871996 0.003196 0.476E-04 + 4 -263.3866637096 0.003189 0.473E-05 + 5 -263.3866782957 0.003172 0.452E-06 + 6 -263.3866806454 0.003171 0.929E-07 + 7 -263.3866811355 0.003172 0.205E-07 + 8 -263.3866812368 0.003173 0.339E-08 + 9 -263.3866812521 0.003173 0.483E-09 + 10 -263.3866812543 0.003173 0.702E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.012489 GB ] [ VIRT MEM : 39.141953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 668.852700 s ] [ CPU TIME: 22327.695976 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.932083 GB ] [ VIRT MEM : 39.031105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 668.863471 s ] [ CPU TIME: 22328.469999 s ] <<<<< .. + +* Energy of state 1 -263.3866812543179 +* S^2 of state 1 0.3172996105977212E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.861843 GB ] [ VIRT MEM : 38.957371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 673.067058 s ] [ CPU TIME: 22415.548764 s ] <<<<< .. + +* Number of generators 163837 + +.. >>>>> [ RES MEM : 14.861843 GB ] [ VIRT MEM : 38.957371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 673.067842 s ] [ CPU TIME: 22415.606023 s ] <<<<< .. + +* Number of selectors 163837 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.3866812543179 + +.. >>>>> [ RES MEM : 14.883381 GB ] [ VIRT MEM : 38.977398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 676.162341 s ] [ CPU TIME: 22460.405194 s ] <<<<< .. + +* Number of generators 163837 + +.. >>>>> [ RES MEM : 14.883381 GB ] [ VIRT MEM : 38.977398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 676.163061 s ] [ CPU TIME: 22460.405840 s ] <<<<< .. + +* Number of selectors 163837 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 194642 +* Number of fragmented tasks 8457 +* Number of threads for PT2 72 +* Memory (Gb) 1.780887063555419 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4970423998 0.119E-02 0.8407995205 0.0152137274 38.2577 + 4 -263.4967042951 0.108E-02 0.8398564793 0.0151367756 44.4363 + 6 -263.4958550775 0.830E-03 0.8292946875 0.0150832548 48.9187 + 7 -263.4957334741 0.645E-03 0.8280857574 0.0150713785 51.0368 + 8 -263.4954605029 0.654E-03 0.8257450257 0.0150383511 56.8206 + 9 -263.4955663151 0.524E-03 0.8274373552 0.0150344376 62.1282 + 11 -263.4953226735 0.466E-03 0.8267285961 0.0149829911 63.6612 + 12 -263.4951611059 0.456E-03 0.8248131626 0.0149702616 67.6592 + 13 -263.4950027203 0.448E-03 0.8226782152 0.0149646726 70.7475 + 14 -263.4949897749 0.415E-03 0.8222278044 0.0149669186 74.0992 + 15 -263.4947981658 0.462E-03 0.8196983700 0.0149584580 78.4062 + 17 -263.4949303218 0.427E-03 0.8213674444 0.0149646115 80.3142 + 19 -263.4950103731 0.414E-03 0.8221671773 0.0149748024 84.3132 + 20 -263.4949606673 0.396E-03 0.8221876671 0.0149618888 89.1522 + 21 -263.4949929955 0.377E-03 0.8222933676 0.0149682097 91.1782 + 23 -263.4946840166 0.389E-03 0.8199305293 0.0149255095 93.7598 + 24 -263.4946854182 0.373E-03 0.8198483554 0.0149272910 96.0232 + 25 -263.4945589689 0.397E-03 0.8192489779 0.0149028016 100.0832 + 26 -263.4945797985 0.381E-03 0.8192800789 0.0149074087 101.4772 + 27 -263.4946608214 0.376E-03 0.8197917060 0.0149195277 105.1144 + 28 -263.4947094465 0.355E-03 0.8199033888 0.0149289001 111.0372 + 30 -263.4947227014 0.332E-03 0.8201528248 0.0149291925 114.3862 + 31 -263.4946695238 0.319E-03 0.8196566445 0.0149229819 115.3942 + 32 -263.4946258489 0.312E-03 0.8194593631 0.0149144466 119.5332 + 35 -263.4945472894 0.300E-03 0.8185724509 0.0149086039 126.5992 + 38 -263.4946117209 0.302E-03 0.8188662449 0.0149206088 128.6523 + 40 -263.4947234884 0.299E-03 0.8199671042 0.0149316663 129.7665 + 41 -263.4947019495 0.294E-03 0.8200026933 0.0149253033 133.9762 + 43 -263.4947264727 0.283E-03 0.8202883828 0.0149264106 139.9642 + 45 -263.4947186905 0.270E-03 0.8203236606 0.0149237504 143.3239 + 47 -263.4948578985 0.245E-03 0.8215317979 0.0149415770 146.4442 + 48 -263.4948412493 0.241E-03 0.8213790140 0.0149394140 148.3762 + 51 -263.4947901904 0.235E-03 0.8211526878 0.0149296764 152.6043 + 52 -263.4947538473 0.233E-03 0.8208892213 0.0149243768 156.1553 + 54 -263.4947894457 0.230E-03 0.8209126303 0.0149327911 157.5122 + 56 -263.4948257096 0.223E-03 0.8213139009 0.0149360091 158.9258 + 58 -263.4948258902 0.218E-03 0.8214674169 0.0149334225 164.6076 + 62 -263.4949715567 0.221E-03 0.8230960788 0.0149455747 168.2342 + 63 -263.4950284435 0.214E-03 0.8236426793 0.0149509615 169.8402 + 65 -263.4950279663 0.208E-03 0.8236537077 0.0149507289 171.9083 + 67 -263.4950533640 0.208E-03 0.8239587445 0.0149522647 174.7638 + 73 -263.4950388128 0.207E-03 0.8239455375 0.0149485185 179.8365 + 76 -263.4950567353 0.197E-03 0.8243003432 0.0149482195 182.3674 + 77 -263.4950427489 0.194E-03 0.8241836340 0.0149463774 184.3515 + 78 -263.4950255098 0.193E-03 0.8239851870 0.0149449765 187.6747 + 80 -263.4949677760 0.194E-03 0.8235238787 0.0149370511 188.8594 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.376751 GB ] [ VIRT MEM : 39.177303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 874.374989 s ] [ CPU TIME: 36038.505598 s ] <<<<< .. + +* Number of generators 163837 + +.. >>>>> [ RES MEM : 15.376751 GB ] [ VIRT MEM : 39.177303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 874.375661 s ] [ CPU TIME: 36038.506214 s ] <<<<< .. + +* Number of selectors 163837 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8704321772634778 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.38668125 +# PT2 -0.10829400 0.00019196 +# rPT2 -0.10670013 0.00018913 +# +# E+PT2 -263.49497526 0.00019196 +# E+rPT2 -263.49338138 0.00018913 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.172996105977212E-003 + E = -263.386681254318 + Variance = 0.823609147083616 + PT norm = 0.122220582424997 + PT2 = -0.108294003389209 + rPT2 = -0.106700130626942 + E+PT2 = -263.494975257707 +/- 1.919563560278563E-004 + E+rPT2 = -263.493381384945 +/- 1.891311395076290E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.47124556771 + Vee = 295.714350008645 + Vecp = 0.000000000000000E+000 + T = 263.099921284592 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1179 -263.57208975 + -0.1343 -263.56872171 + -0.1578 -263.56404190 + -0.1909 -263.55723781 + -0.2314 -263.55199027 + -0.2761 -263.54803680 + -0.3216 -263.54396829 + =========== =================== + +* Number of unique beta determinants 53059 +* Number of unique alpha determinants 53538 + +.. >>>>> [ RES MEM : 15.435204 GB ] [ VIRT MEM : 39.208076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 890.463147 s ] [ CPU TIME: 36463.642067 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) 0.5928544513881207 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3866812998 0.003173 0.216E-02 + 2 -263.3988696710 0.002525 0.141E-03 + 3 -263.3992614105 0.002588 0.327E-04 + 4 -263.3993191558 0.002595 0.437E-05 + 5 -263.3993327213 0.002581 0.481E-06 + 6 -263.3993353091 0.002580 0.109E-06 + 7 -263.3993359192 0.002582 0.260E-07 + 8 -263.3993360528 0.002583 0.455E-08 + 9 -263.3993360741 0.002583 0.736E-09 + 10 -263.3993360776 0.002583 0.135E-09 + 11 -263.3993360782 0.002583 0.265E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.600380 GB ] [ VIRT MEM : 39.417084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1014.802093 s ] [ CPU TIME: 40251.673998 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.278275 GB ] [ VIRT MEM : 39.049397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1014.842578 s ] [ CPU TIME: 40254.583391 s ] <<<<< .. + +* Energy of state 1 -263.3993360781795 +* S^2 of state 1 0.2582854070326105E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.280785 GB ] [ VIRT MEM : 39.049397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1021.799372 s ] [ CPU TIME: 40366.261967 s ] <<<<< .. + +* Number of generators 327670 + +.. >>>>> [ RES MEM : 15.280785 GB ] [ VIRT MEM : 39.049397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1021.800547 s ] [ CPU TIME: 40366.346659 s ] <<<<< .. + +* Number of selectors 327670 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.3993360781795 + +.. >>>>> [ RES MEM : 15.286388 GB ] [ VIRT MEM : 39.047455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1024.965273 s ] [ CPU TIME: 40413.497553 s ] <<<<< .. + +* Number of generators 327670 + +.. >>>>> [ RES MEM : 15.286388 GB ] [ VIRT MEM : 39.047455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1024.966308 s ] [ CPU TIME: 40413.498525 s ] <<<<< .. + +* Number of selectors 327670 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 377414 +* Number of fragmented tasks 9440 +* Number of threads for PT2 72 +* Memory (Gb) 3.555932078137994 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4992233476 0.611E-03 0.7810014307 0.0132329929 72.3744 + 4 -263.4987301794 0.631E-03 0.7776830191 0.0131523704 74.2893 + 5 -263.4990740812 0.601E-03 0.7821360573 0.0131731495 82.4254 + 6 -263.4992633659 0.541E-03 0.7827711769 0.0132172100 96.7864 + 7 -263.4997519524 0.679E-03 0.7879150748 0.0132702192 98.6346 + 8 -263.5001808917 0.798E-03 0.7907184283 0.0133391599 106.0126 + 9 -263.4996914433 0.856E-03 0.7861946568 0.0132822725 113.7745 + 11 -263.4992359649 0.681E-03 0.7820153284 0.0132301840 115.3974 + 12 -263.4992291418 0.620E-03 0.7812891625 0.0132381145 119.4192 + 13 -263.4990351359 0.603E-03 0.7790495777 0.0132228977 127.1094 + 15 -263.4993709869 0.564E-03 0.7805308734 0.0132861314 130.7415 + 17 -263.4992110185 0.531E-03 0.7787695269 0.0132740277 136.7984 + 18 -263.4993828399 0.530E-03 0.7805669989 0.0132917200 139.6204 + 19 -263.4994227220 0.494E-03 0.7805849841 0.0133009783 149.3708 + 20 -263.4995063047 0.476E-03 0.7818747987 0.0133027401 158.1304 + 22 -263.4995664274 0.434E-03 0.7821134862 0.0133181731 165.6274 + 24 -263.4995173987 0.400E-03 0.7816799717 0.0133127626 170.1164 + 27 -263.4996686935 0.391E-03 0.7830521645 0.0133296065 185.4484 + 29 -263.4998069720 0.380E-03 0.7832613407 0.0133645888 197.1429 + 30 -263.4999783031 0.385E-03 0.7853130383 0.0133761725 198.1859 + 32 -263.4998377211 0.351E-03 0.7843968624 0.0133532984 201.9034 + 34 -263.4997895359 0.366E-03 0.7841255129 0.0133448368 206.4724 + 36 -263.4998497137 0.378E-03 0.7846294894 0.0133524801 214.6844 + 38 -263.4998911469 0.372E-03 0.7846836671 0.0133613012 225.8550 + 39 -263.5000356622 0.390E-03 0.7859174519 0.0133792848 227.2145 + 42 -263.5001119509 0.377E-03 0.7865925079 0.0133880752 237.6664 + 45 -263.5001957627 0.374E-03 0.7874846333 0.0133958891 239.3034 + 46 -263.5001528199 0.368E-03 0.7871362716 0.0133900587 245.2424 + 49 -263.5001791274 0.331E-03 0.7870655107 0.0133980464 253.8294 + 51 -263.5002003292 0.332E-03 0.7875048840 0.0133962066 259.8764 + 53 -263.5001800636 0.327E-03 0.7872595079 0.0133953711 262.4971 + 56 -263.5001323991 0.313E-03 0.7867608011 0.0133912090 267.2874 + 58 -263.5001213234 0.288E-03 0.7868687546 0.0133864796 277.3316 + 61 -263.5003053529 0.304E-03 0.7886548707 0.0134056089 278.3405 + 62 -263.5003579947 0.286E-03 0.7891355870 0.0134112016 287.1174 + 68 -263.5004501155 0.275E-03 0.7900188508 0.0134208824 290.0030 + 69 -263.5004400366 0.271E-03 0.7900365496 0.0134183591 305.2952 + 75 -263.5005845504 0.255E-03 0.7913301762 0.0134350194 311.7958 + 78 -263.5005614289 0.245E-03 0.7909152204 0.0134352371 314.4250 + 80 -263.5005413066 0.240E-03 0.7907332977 0.0134328607 321.0545 + 81 -263.5005187407 0.238E-03 0.7905569176 0.0134297405 323.4944 + 84 -263.5005067878 0.228E-03 0.7904891184 0.0134275997 331.7454 + 89 -263.5004465570 0.219E-03 0.7899354995 0.0134210178 336.2042 + 91 -263.5004946991 0.221E-03 0.7903484460 0.0134266640 339.9789 + 92 -263.5004600338 0.221E-03 0.7899519072 0.0134238153 341.6644 + 97 -263.5004250850 0.217E-03 0.7897791574 0.0134179176 359.5606 + 107 -263.5004148096 0.197E-03 0.7895935601 0.0134175247 367.7574 + 108 -263.5003944306 0.197E-03 0.7894116127 0.0134150250 368.9854 + 112 -263.5004009080 0.192E-03 0.7894597901 0.0134162659 375.1856 + 114 -263.5004304011 0.190E-03 0.7896690185 0.0134203473 380.9696 + 115 -263.5004644071 0.188E-03 0.7899483182 0.0134243547 383.1608 + 120 -263.5004376679 0.181E-03 0.7895749763 0.0134230384 391.4245 + 123 -263.5004411122 0.177E-03 0.7896244317 0.0134234338 394.8256 + 124 -263.5004306985 0.176E-03 0.7895966930 0.0134213798 397.0277 + 127 -263.5004568437 0.177E-03 0.7898628232 0.0134240898 404.2927 + 129 -263.5004361717 0.175E-03 0.7896418208 0.0134222549 408.1304 + 134 -263.5004103644 0.170E-03 0.7894310804 0.0134189054 411.7772 + 135 -263.5004187211 0.169E-03 0.7894513616 0.0134205915 413.1282 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.227127 GB ] [ VIRT MEM : 39.593647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1449.022271 s ] [ CPU TIME: 70100.143232 s ] <<<<< .. + +* Number of generators 327670 + +.. >>>>> [ RES MEM : 16.227127 GB ] [ VIRT MEM : 39.593647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1449.023324 s ] [ CPU TIME: 70100.144223 s ] <<<<< .. + +* Number of selectors 327670 +* 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 0.8797274754700719 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39933608 +# PT2 -0.10106723 0.00016846 +# rPT2 -0.09972897 0.00016623 +# +# E+PT2 -263.50040331 0.00016846 +# E+rPT2 -263.49906505 0.00016623 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.582854070326105E-003 + E = -263.399336078180 + Variance = 0.789292116865741 + PT norm = 0.115840475980164 + PT2 = -0.101067231506145 + rPT2 = -9.972896691587244E-002 + E+PT2 = -263.500403309686 +/- 1.684613211375427E-004 + E+rPT2 = -263.499065045095 +/- 1.662306691492651E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.46267154229 + Vee = 295.685306104844 + Vecp = 0.000000000000000E+000 + T = 263.107736339106 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1067 -263.58037508 + -0.1179 -263.57518834 + -0.1343 -263.57114705 + -0.1578 -263.56641656 + -0.1909 -263.55993695 + -0.2314 -263.55469384 + -0.2761 -263.55067076 + =========== =================== + +* Number of unique beta determinants 103280 +* Number of unique alpha determinants 102976 + +.. >>>>> [ RES MEM : 16.371532 GB ] [ VIRT MEM : 39.684853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1481.561098 s ] [ CPU TIME: 71304.971011 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) 1.174370352178812 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3993361118 0.002583 0.115E-02 + 2 -263.4064641722 0.002583 0.779E-04 + 3 -263.4067045413 0.002666 0.182E-04 + 4 -263.4067377890 0.002679 0.272E-05 + 5 -263.4067459666 0.002668 0.277E-06 + 6 -263.4067474972 0.002669 0.606E-07 + 7 -263.4067478445 0.002671 0.159E-07 + 8 -263.4067479300 0.002671 0.347E-08 + 9 -263.4067479470 0.002671 0.665E-09 + 10 -263.4067479502 0.002671 0.131E-09 + 11 -263.4067479509 0.002671 0.274E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.665337 GB ] [ VIRT MEM : 40.069149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1712.791464 s ] [ CPU TIME: 83139.324841 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.020859 GB ] [ VIRT MEM : 39.335251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1712.880994 s ] [ CPU TIME: 83145.044633 s ] <<<<< .. + +* Energy of state 1 -263.4067479508815 +* S^2 of state 1 0.2671107115351376E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.894588 GB ] [ VIRT MEM : 39.203789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1723.205711 s ] [ CPU TIME: 83308.782040 s ] <<<<< .. + +* Number of generators 655338 + +.. >>>>> [ RES MEM : 15.894588 GB ] [ VIRT MEM : 39.203789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1723.207637 s ] [ CPU TIME: 83308.920553 s ] <<<<< .. + +* Number of selectors 655338 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4067479508815 + +.. >>>>> [ RES MEM : 16.021332 GB ] [ VIRT MEM : 39.317097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1726.525643 s ] [ CPU TIME: 83361.801512 s ] <<<<< .. + +* Number of generators 655338 + +.. >>>>> [ RES MEM : 16.021332 GB ] [ VIRT MEM : 39.317097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1726.527423 s ] [ CPU TIME: 83361.803226 s ] <<<<< .. + +* Number of selectors 655338 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 751499 +* Number of fragmented tasks 10133 +* Number of threads for PT2 72 +* Memory (Gb) 7.106058937534690 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5011920179 0.651E-03 0.7370700699 0.0124504089 146.4669 + 4 -263.5011081709 0.474E-03 0.7383356328 0.0124077130 164.3681 + 5 -263.5015536179 0.656E-03 0.7453348350 0.0124102579 177.8209 + 6 -263.5022358324 0.917E-03 0.7503021339 0.0125119691 189.7249 + 7 -263.5023917667 0.788E-03 0.7528919268 0.0125080508 192.0232 + 8 -263.5027898062 0.758E-03 0.7560606165 0.0125618835 213.6299 + 9 -263.5025140735 0.658E-03 0.7545914869 0.0125127500 229.3544 + 13 -263.5024942459 0.541E-03 0.7545149686 0.0125127788 246.6839 + 14 -263.5026998189 0.542E-03 0.7567554130 0.0125311967 258.8949 + 15 -263.5029692415 0.564E-03 0.7588031661 0.0125668238 260.0039 + 17 -263.5029253063 0.497E-03 0.7590253290 0.0125523112 268.2442 + 18 -263.5026595907 0.540E-03 0.7568722457 0.0125160873 279.1849 + 19 -263.5029285035 0.556E-03 0.7594948807 0.0125439207 294.8922 + 20 -263.5029912474 0.531E-03 0.7602598980 0.0125471015 313.9249 + 24 -263.5029880150 0.474E-03 0.7611190553 0.0125343825 331.1069 + 26 -263.5030280967 0.450E-03 0.7615131438 0.0125386914 335.6259 + 27 -263.5030202885 0.433E-03 0.7611713905 0.0125419686 351.6079 + 28 -263.5030156069 0.401E-03 0.7607667431 0.0125485336 357.6789 + 29 -263.5031071289 0.398E-03 0.7617921207 0.0125571629 375.7109 + 30 -263.5031492476 0.368E-03 0.7623003073 0.0125600578 388.0129 + 32 -263.5031644753 0.362E-03 0.7625374087 0.0125599168 407.6419 + 38 -263.5032920157 0.290E-03 0.7638744246 0.0125727410 434.2889 + 40 -263.5032322172 0.296E-03 0.7637151033 0.0125607533 441.4307 + 42 -263.5032043429 0.291E-03 0.7638543321 0.0125519259 448.7449 + 44 -263.5032123495 0.280E-03 0.7637249079 0.0125555145 464.5619 + 47 -263.5032184452 0.271E-03 0.7641854784 0.0125504297 467.5469 + 49 -263.5031934390 0.261E-03 0.7638583945 0.0125492794 481.1060 + 50 -263.5033235608 0.260E-03 0.7650062015 0.0125648139 501.4789 + 58 -263.5035836184 0.225E-03 0.7672294780 0.0125982543 512.9652 + 59 -263.5035341988 0.219E-03 0.7668718238 0.0125909274 524.5354 + 60 -263.5034681650 0.225E-03 0.7662151596 0.0125840386 542.4230 + 62 -263.5036048491 0.238E-03 0.7676355102 0.0125970548 555.8538 + 69 -263.5036219858 0.224E-03 0.7675413051 0.0126020598 560.1829 + 74 -263.5036603083 0.224E-03 0.7679058435 0.0126059518 561.3139 + 75 -263.5036711580 0.222E-03 0.7679516529 0.0126077823 572.9829 + 78 -263.5037213500 0.216E-03 0.7685322613 0.0126115173 586.2019 + 83 -263.5036688744 0.214E-03 0.7677938774 0.0126089087 608.3569 + 86 -263.5036691193 0.204E-03 0.7677581701 0.0126095726 631.9369 + 93 -263.5036902870 0.197E-03 0.7677933685 0.0126135519 637.9539 + 97 -263.5036825950 0.186E-03 0.7676018989 0.0126142433 652.9629 + 98 -263.5036844093 0.184E-03 0.7675787390 0.0126150039 655.5183 + 100 -263.5036596458 0.181E-03 0.7673316123 0.0126121651 664.6752 + 104 -263.5036954822 0.171E-03 0.7679036410 0.0126125624 676.3968 + 107 -263.5036935217 0.166E-03 0.7678523765 0.0126129113 706.2501 + 120 -263.5036565054 0.169E-03 0.7675320326 0.0126088921 713.7208 + 123 -263.5036564558 0.164E-03 0.7674979439 0.0126093145 717.0208 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.790386 GB ] [ VIRT MEM : 39.413651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2454.206222 s ] [ CPU TIME: 134865.142896 s ] <<<<< .. + +* Number of generators 655338 + +.. >>>>> [ RES MEM : 16.790386 GB ] [ VIRT MEM : 39.413651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2454.207918 s ] [ CPU TIME: 134865.144532 s ] <<<<< .. + +* Number of selectors 655338 +* 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 0.8850534491998068 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.40674795 +# PT2 -0.09690850 0.00016435 +# rPT2 -0.09570177 0.00016230 +# +# E+PT2 -263.50365646 0.00016435 +# E+rPT2 -263.50244972 0.00016230 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.671107115351376E-003 + E = -263.406747950881 + Variance = 0.767497943914792 + PT norm = 0.112291204159171 + PT2 = -9.690850492108173E-002 + rPT2 = -9.570177118696208E-002 + E+PT2 = -263.503656455803 +/- 1.643466426597654E-004 + E+rPT2 = -263.502449722068 +/- 1.623001490321075E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.44898862805 + Vee = 295.660761338192 + Vecp = 0.000000000000000E+000 + T = 263.111186318814 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0997 -263.58288276 + -0.1067 -263.58123366 + -0.1179 -263.57681455 + -0.1343 -263.57275400 + -0.1578 -263.56809299 + -0.1909 -263.56187698 + -0.2314 -263.55670635 + =========== =================== + +* Number of unique beta determinants 198243 +* Number of unique alpha determinants 195816 + +.. >>>>> [ RES MEM : 16.416603 GB ] [ VIRT MEM : 39.079826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2514.471291 s ] [ CPU TIME: 138409.644158 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) 2.324046418070793 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4067479628 0.002671 0.580E-03 + 2 -263.4108012490 0.002916 0.391E-04 + 3 -263.4109306760 0.002991 0.892E-05 + 4 -263.4109468146 0.003003 0.125E-05 + 5 -263.4109506180 0.002996 0.120E-06 + 6 -263.4109512823 0.002996 0.233E-07 + 7 -263.4109514100 0.002997 0.568E-08 + 8 -263.4109514418 0.002998 0.137E-08 + 9 -263.4109514490 0.002998 0.290E-09 + 10 -263.4109514505 0.002998 0.592E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.400787 GB ] [ VIRT MEM : 40.293125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3050.869750 s ] [ CPU TIME: 171942.873938 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.170395 GB ] [ VIRT MEM : 38.826805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3050.999553 s ] [ CPU TIME: 171948.042199 s ] <<<<< .. + +* Energy of state 1 -263.4109514504688 +* S^2 of state 1 0.2997693892967326E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.943153 GB ] [ VIRT MEM : 38.599266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3069.257997 s ] [ CPU TIME: 172217.831184 s ] <<<<< .. + +* Number of generators 1310640 + +.. >>>>> [ RES MEM : 15.943153 GB ] [ VIRT MEM : 38.599266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3069.261273 s ] [ CPU TIME: 172218.066703 s ] <<<<< .. + +* Number of selectors 1310640 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4109514504688 + +.. >>>>> [ RES MEM : 16.157810 GB ] [ VIRT MEM : 38.785812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3072.576269 s ] [ CPU TIME: 172285.736922 s ] <<<<< .. + +* Number of generators 1310640 + +.. >>>>> [ RES MEM : 16.157810 GB ] [ VIRT MEM : 38.785812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3072.579313 s ] [ CPU TIME: 172285.739901 s ] <<<<< .. + +* Number of selectors 1310640 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1468385 +* Number of fragmented tasks 10511 +* Number of threads for PT2 72 +* Memory (Gb) 14.20631173551083 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5041144792 0.676E-03 0.7432689963 0.0120223206 290.9160 + 4 -263.5046717689 0.786E-03 0.7452820027 0.0121321668 349.9881 + 7 -263.5043212572 0.590E-03 0.7382392315 0.0121532124 386.0090 + 8 -263.5047910814 0.768E-03 0.7444157803 0.0121772457 408.2946 + 9 -263.5050812113 0.742E-03 0.7474090615 0.0122067812 440.5961 + 10 -263.5053655359 0.669E-03 0.7505874007 0.0122273858 472.0320 + 12 -263.5050108046 0.594E-03 0.7466140991 0.0121919178 477.6090 + 13 -263.5048801620 0.562E-03 0.7458658087 0.0121712459 484.6151 + 14 -263.5050068840 0.535E-03 0.7472245974 0.0121841515 503.4459 + 15 -263.5051192974 0.508E-03 0.7479420025 0.0122004228 540.4080 + 17 -263.5050920009 0.501E-03 0.7479445163 0.0121941622 583.8675 + 19 -263.5052652256 0.531E-03 0.7492777382 0.0122186837 607.2040 + 20 -263.5052763174 0.493E-03 0.7495955848 0.0122144686 653.8260 + 21 -263.5053974993 0.485E-03 0.7505840739 0.0122293224 655.1751 + 23 -263.5053222301 0.445E-03 0.7501523771 0.0122163003 691.8734 + 29 -263.5051835761 0.373E-03 0.7494242843 0.0121902495 751.8320 + 32 -263.5051116180 0.342E-03 0.7493522582 0.0121757607 755.6570 + 33 -263.5051047905 0.335E-03 0.7491507533 0.0121768947 818.5732 + 36 -263.5052461617 0.315E-03 0.7501845450 0.0121985079 841.2501 + 42 -263.5053551640 0.308E-03 0.7520283903 0.0121974156 935.8246 + 48 -263.5052463566 0.282E-03 0.7512140940 0.0121811221 999.2001 + 50 -263.5052591580 0.292E-03 0.7511650160 0.0121846300 1013.7602 + 55 -263.5052549615 0.273E-03 0.7511210834 0.0121831213 1046.0171 + 59 -263.5053036857 0.269E-03 0.7515846908 0.0121883291 1082.5236 + 61 -263.5052485463 0.265E-03 0.7509139686 0.0121840609 1098.6780 + 75 -263.5052916683 0.238E-03 0.7514389771 0.0121846045 1114.6531 + 77 -263.5053049532 0.238E-03 0.7516706305 0.0121843678 1133.4476 + 78 -263.5052544293 0.240E-03 0.7511542163 0.0121792793 1139.3971 + 79 -263.5052046122 0.242E-03 0.7506896418 0.0121737205 1140.4867 + 80 -263.5052051324 0.239E-03 0.7506779448 0.0121736719 1143.3671 + 81 -263.5052005555 0.226E-03 0.7505101167 0.0121749109 1150.2351 + 83 -263.5052204059 0.222E-03 0.7506676146 0.0121773433 1164.8934 + 84 -263.5052446090 0.220E-03 0.7507694920 0.0121816463 1197.8442 + 85 -263.5052571679 0.218E-03 0.7508298426 0.0121839166 1202.0176 + 92 -263.5052985637 0.212E-03 0.7511939579 0.0121875672 1245.3051 + 95 -263.5053082055 0.206E-03 0.7514487632 0.0121856346 1246.8802 + 96 -263.5053155789 0.204E-03 0.7515503213 0.0121860655 1255.8801 + 100 -263.5053036223 0.201E-03 0.7514459203 0.0121846076 1267.0442 + 101 -263.5053029731 0.204E-03 0.7514676994 0.0121846118 1273.6261 + 103 -263.5053260622 0.203E-03 0.7516627407 0.0121874530 1278.0388 + 104 -263.5053291046 0.201E-03 0.7516795914 0.0121878753 1298.7312 + 107 -263.5052841886 0.193E-03 0.7513041800 0.0121823646 1327.4091 + 111 -263.5052566272 0.190E-03 0.7510658920 0.0121789391 1347.7150 + 114 -263.5052526939 0.188E-03 0.7510874245 0.0121781301 1352.0691 + 115 -263.5052812152 0.188E-03 0.7513317757 0.0121814033 1382.3018 + 118 -263.5053616175 0.179E-03 0.7521212517 0.0121890552 1385.9616 + 120 -263.5053568898 0.176E-03 0.7521180389 0.0121879949 1393.3710 + 123 -263.5053689963 0.175E-03 0.7523650604 0.0121878611 1401.4790 + 124 -263.5054152575 0.172E-03 0.7529169213 0.0121908624 1411.1624 + 126 -263.5054003281 0.170E-03 0.7527847851 0.0121892126 1447.0726 + 128 -263.5054065419 0.167E-03 0.7529031728 0.0121888661 1472.0228 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.388035 GB ] [ VIRT MEM : 39.623848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4558.379182 s ] [ CPU TIME: 277857.680312 s ] <<<<< .. + +* Number of generators 1310640 + +.. >>>>> [ RES MEM : 17.388035 GB ] [ VIRT MEM : 39.623848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4558.382356 s ] [ CPU TIME: 277857.683418 s ] <<<<< .. + +* Number of selectors 1310640 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8881424779070413 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41095145 +# PT2 -0.09447313 0.00016535 +# rPT2 -0.09333542 0.00016336 +# +# E+PT2 -263.50542458 0.00016535 +# E+rPT2 -263.50428687 0.00016336 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.997693892967326E-003 + E = -263.410951450469 + Variance = 0.753176723018255 + PT norm = 0.110405851349886 + PT2 = -9.447312538674366E-002 + rPT2 = -9.333541779053856E-002 + E+PT2 = -263.505424575856 +/- 1.653479264013299E-004 + E+rPT2 = -263.504286868259 +/- 1.633566977729399E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.44465445961 + Vee = 295.648286266588 + Vecp = 0.000000000000000E+000 + T = 263.115123722393 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0957 -263.57674891 + -0.0997 -263.58079243 + -0.1067 -263.58075957 + -0.1179 -263.57731431 + -0.1343 -263.57356057 + -0.1578 -263.56910498 + -0.1909 -263.56316303 + =========== =================== + +* Number of unique beta determinants 368233 +* Number of unique alpha determinants 371453 + +.. >>>>> [ RES MEM : 17.000488 GB ] [ VIRT MEM : 39.493305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4699.884230 s ] [ CPU TIME: 287010.907020 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.574016891419888 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4109514528 0.002998 0.263E-03 + 2 -263.4130486247 0.003378 0.142E-04 + 3 -263.4131015737 0.003433 0.322E-05 + 4 -263.4131068197 0.003443 0.331E-06 + 5 -263.4131078349 0.003442 0.308E-07 + 6 -263.4131080172 0.003443 0.662E-08 + 7 -263.4131080531 0.003443 0.157E-08 + 8 -263.4131080619 0.003444 0.391E-09 + 9 -263.4131080640 0.003444 0.884E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.455547 GB ] [ VIRT MEM : 42.538605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5876.497264 s ] [ CPU TIME: 365536.253766 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.111820 GB ] [ VIRT MEM : 39.607441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5876.764311 s ] [ CPU TIME: 365543.070417 s ] <<<<< .. + +* Energy of state 1 -263.4131080640391 +* S^2 of state 1 0.3443697397654761E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.377678 GB ] [ VIRT MEM : 38.761612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5913.457110 s ] [ CPU TIME: 366051.150866 s ] <<<<< .. + +* Number of generators 2621141 + +.. >>>>> [ RES MEM : 16.377678 GB ] [ VIRT MEM : 38.761612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5913.463613 s ] [ CPU TIME: 366051.618968 s ] <<<<< .. + +* Number of selectors 2621141 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4131080640391 + +.. >>>>> [ RES MEM : 16.779633 GB ] [ VIRT MEM : 39.107159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5918.013149 s ] [ CPU TIME: 366156.203715 s ] <<<<< .. + +* Number of generators 2621141 + +.. >>>>> [ RES MEM : 16.779633 GB ] [ VIRT MEM : 39.107159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5918.019116 s ] [ CPU TIME: 366156.209609 s ] <<<<< .. + +* Number of selectors 2621141 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 2889422 +* Number of fragmented tasks 10673 +* Number of threads for PT2 72 +* Memory (Gb) 28.40677776586264 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5053624029 0.106E-02 0.7315051141 0.0119504789 513.9051 + 4 -263.5052548632 0.693E-03 0.7317514144 0.0119129259 597.3253 + 5 -263.5058450371 0.830E-03 0.7392520522 0.0119432481 657.2272 + 6 -263.5053921457 0.923E-03 0.7327361111 0.0119364682 673.0631 + 7 -263.5049799317 0.839E-03 0.7311773848 0.0118504454 779.2251 + 8 -263.5052277575 0.728E-03 0.7334112593 0.0118818100 805.8115 + 9 -263.5051616495 0.654E-03 0.7309657123 0.0119086900 859.2911 + 11 -263.5054662790 0.572E-03 0.7334104528 0.0119481191 870.0094 + 12 -263.5054031920 0.525E-03 0.7322502440 0.0119506638 882.8450 + 13 -263.5050027145 0.632E-03 0.7288714014 0.0119007471 887.5543 + 14 -263.5053094686 0.663E-03 0.7319945115 0.0119287535 1032.2233 + 15 -263.5052787452 0.604E-03 0.7305700042 0.0119458421 1117.2430 + 20 -263.5056006395 0.535E-03 0.7350656761 0.0119634556 1190.1351 + 21 -263.5056944354 0.518E-03 0.7359986238 0.0119740618 1203.3121 + 22 -263.5056142714 0.498E-03 0.7354375868 0.0119617202 1243.7591 + 24 -263.5056354435 0.460E-03 0.7360058620 0.0119575936 1279.3265 + 25 -263.5056099799 0.442E-03 0.7356481844 0.0119562851 1301.3525 + 26 -263.5054887674 0.402E-03 0.7346034090 0.0119419027 1324.7049 + 27 -263.5055565287 0.393E-03 0.7356163944 0.0119439443 1407.1691 + 29 -263.5057540090 0.423E-03 0.7376561037 0.0119605974 1524.7413 + 32 -263.5061229082 0.444E-03 0.7413914858 0.0119984840 1609.7551 + 34 -263.5060233563 0.451E-03 0.7402685566 0.0119906451 1627.9896 + 35 -263.5060310289 0.438E-03 0.7403684918 0.0119906487 1642.7631 + 37 -263.5060390489 0.428E-03 0.7405976854 0.0119876575 1720.7892 + 41 -263.5062342602 0.435E-03 0.7421548795 0.0120140058 1732.5290 + 42 -263.5061307603 0.437E-03 0.7412439557 0.0120013741 1779.8591 + 43 -263.5061237718 0.430E-03 0.7412419505 0.0119994851 1798.4842 + 44 -263.5061215627 0.420E-03 0.7411401252 0.0120003410 1852.2724 + 48 -263.5063650994 0.402E-03 0.7433301487 0.0120286122 1916.0320 + 52 -263.5064133127 0.373E-03 0.7441883623 0.0120286822 1976.3623 + 54 -263.5064755814 0.375E-03 0.7448107916 0.0120351994 2030.8157 + 59 -263.5064866806 0.336E-03 0.7451205951 0.0120344696 2032.6189 + 60 -263.5066079702 0.352E-03 0.7463055055 0.0120472951 2039.9475 + 61 -263.5065739746 0.348E-03 0.7460907070 0.0120422877 2072.0271 + 62 -263.5065577802 0.330E-03 0.7458614442 0.0120417844 2188.9162 + 74 -263.5066831922 0.303E-03 0.7471622314 0.0120537113 2218.9282 + 76 -263.5066853395 0.290E-03 0.7472834101 0.0120519671 2239.6355 + 80 -263.5065430341 0.286E-03 0.7458748483 0.0120375160 2276.4145 + 81 -263.5065543311 0.282E-03 0.7460184228 0.0120383832 2284.7331 + 82 -263.5065221731 0.281E-03 0.7456756400 0.0120353225 2309.2281 + 83 -263.5065023587 0.267E-03 0.7455010615 0.0120330449 2343.5584 + 84 -263.5064965156 0.264E-03 0.7453565718 0.0120335458 2347.4334 + 86 -263.5064918234 0.258E-03 0.7453965545 0.0120319125 2377.2252 + 89 -263.5064849815 0.254E-03 0.7453329725 0.0120309259 2397.0563 + 91 -263.5064908545 0.243E-03 0.7454484319 0.0120303938 2398.4311 + 92 -263.5064807947 0.240E-03 0.7452993363 0.0120299861 2419.4772 + 93 -263.5064931632 0.238E-03 0.7454686261 0.0120305078 2432.7391 + 94 -263.5064697374 0.236E-03 0.7452227428 0.0120283645 2458.1807 + 95 -263.5064663487 0.234E-03 0.7452135927 0.0120276533 2473.2401 + 96 -263.5064691026 0.232E-03 0.7452401484 0.0120277046 2487.4841 + 97 -263.5064344980 0.233E-03 0.7448757022 0.0120245786 2497.1472 + 100 -263.5064500558 0.228E-03 0.7450511661 0.0120260410 2522.7574 + 104 -263.5064879010 0.222E-03 0.7454149483 0.0120303238 2575.0081 + 105 -263.5064515134 0.214E-03 0.7450819547 0.0120264301 2609.2041 + 109 -263.5064639520 0.207E-03 0.7452769349 0.0120272171 2616.0551 + 111 -263.5064535873 0.195E-03 0.7451911823 0.0120258610 2628.6774 + 113 -263.5064938518 0.194E-03 0.7455876731 0.0120304468 2639.6501 + 114 -263.5064946068 0.192E-03 0.7455871753 0.0120307025 2700.0653 + 119 -263.5066068771 0.192E-03 0.7468194390 0.0120401889 2708.8281 + 120 -263.5065945433 0.191E-03 0.7467437923 0.0120383773 2735.8915 + 123 -263.5065719324 0.190E-03 0.7464547476 0.0120371880 2782.2091 + 125 -263.5065615925 0.188E-03 0.7463332178 0.0120363459 2803.7949 + 126 -263.5065670978 0.186E-03 0.7463593888 0.0120373303 2835.7098 + 127 -263.5065472405 0.187E-03 0.7462387420 0.0120343544 2845.4298 + 128 -263.5065523943 0.186E-03 0.7463114670 0.0120345740 2869.3179 + 131 -263.5065406561 0.182E-03 0.7462468968 0.0120327917 2870.7636 + 134 -263.5065676895 0.182E-03 0.7465422922 0.0120350599 2883.5900 + 135 -263.5065786550 0.178E-03 0.7466232124 0.0120363325 2923.9373 + 136 -263.5066117448 0.180E-03 0.7469347715 0.0120399547 2928.9941 + 137 -263.5066070718 0.179E-03 0.7468590129 0.0120398015 2937.1782 + 139 -263.5066145418 0.176E-03 0.7469186728 0.0120408555 2939.2678 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.346828 GB ] [ VIRT MEM : 39.998066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8875.220211 s ] [ CPU TIME: 573260.867571 s ] <<<<< .. + +* Number of generators 2621141 + +.. >>>>> [ RES MEM : 18.346828 GB ] [ VIRT MEM : 39.998066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8875.226390 s ] [ CPU TIME: 573260.873676 s ] <<<<< .. + +* Number of selectors 2621141 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8893948450404872 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41310806 +# PT2 -0.09354190 0.00017859 +# rPT2 -0.09242867 0.00017646 +# +# E+PT2 -263.50664996 0.00017859 +# E+rPT2 -263.50553673 0.00017646 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.443697397654761E-003 + E = -263.413108064039 + Variance = 0.747293037409576 + PT norm = 0.109746241553127 + PT2 = -9.354189994726955E-002 + rPT2 = -9.242866712536475E-002 + E+PT2 = -263.506649963986 +/- 1.785895718992737E-004 + E+rPT2 = -263.505536731164 +/- 1.764641952156670E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.44561054866 + Vee = 295.643125890869 + Vecp = 0.000000000000000E+000 + T = 263.119083573595 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0933 -263.63294018 + -0.0957 -263.58942457 + -0.0997 -263.58492231 + -0.1067 -263.58258747 + -0.1179 -263.57858722 + -0.1343 -263.57461662 + -0.1578 -263.57011829 + =========== =================== + +* Number of unique beta determinants 672916 +* Number of unique alpha determinants 688729 + +.. >>>>> [ RES MEM : 17.849178 GB ] [ VIRT MEM : 40.165749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9244.031869 s ] [ CPU TIME: 597755.960644 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.987861938774586 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4131080646 0.003444 0.251E-03 + 2 -263.4152199568 0.003953 0.132E-04 + 3 -263.4152658901 0.004006 0.302E-05 + 4 -263.4152701924 0.004015 0.162E-06 + 5 -263.4152707836 0.004014 0.150E-07 + 6 -263.4152708773 0.004014 0.375E-08 + 7 -263.4152708987 0.004014 0.869E-09 + 8 -263.4152709034 0.004015 0.177E-09 + 9 -263.4152709044 0.004015 0.375E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.119225 GB ] [ VIRT MEM : 46.614471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12425.741464 s ] [ CPU TIME: 812262.556144 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.275490 GB ] [ VIRT MEM : 40.596878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12426.235947 s ] [ CPU TIME: 812269.089828 s ] <<<<< .. + +* Energy of state 1 -263.4152709043622 +* S^2 of state 1 0.4014573900160895E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.441013 GB ] [ VIRT MEM : 38.891521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12496.351267 s ] [ CPU TIME: 813182.059123 s ] <<<<< .. + +* Number of generators 5242005 + +.. >>>>> [ RES MEM : 17.441013 GB ] [ VIRT MEM : 38.891521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12496.362982 s ] [ CPU TIME: 813182.900544 s ] <<<<< .. + +* Number of selectors 5242005 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4152709043622 + +.. >>>>> [ RES MEM : 18.235291 GB ] [ VIRT MEM : 39.568600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12502.171603 s ] [ CPU TIME: 813362.271935 s ] <<<<< .. + +* Number of generators 5242005 + +.. >>>>> [ RES MEM : 18.235291 GB ] [ VIRT MEM : 39.568600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12502.183029 s ] [ CPU TIME: 813362.283275 s ] <<<<< .. + +* Number of selectors 5242005 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 5690670 +* Number of fragmented tasks 10802 +* Number of threads for PT2 72 +* Memory (Gb) 33.15243575107306 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5084342408 0.103E-02 0.7444788615 0.0119946185 975.5299 + 4 -263.5085542656 0.784E-03 0.7452031428 0.0120112148 1123.2628 + 5 -263.5084784552 0.529E-03 0.7431747678 0.0120186797 1286.4923 + 6 -263.5082197878 0.565E-03 0.7405195596 0.0120021812 1386.6220 + 7 -263.5076787389 0.761E-03 0.7371649634 0.0119122330 1455.9403 + 8 -263.5073019093 0.779E-03 0.7332839632 0.0118766891 1617.6593 + 9 -263.5077471051 0.850E-03 0.7383466875 0.0119153868 1746.4623 + 10 -263.5080531805 0.808E-03 0.7407382665 0.0119543644 1835.5923 + 12 -263.5075598069 0.760E-03 0.7374142253 0.0118814921 2000.7114 + 14 -263.5076368711 0.667E-03 0.7393599268 0.0118734514 2034.9528 + 15 -263.5081115431 0.766E-03 0.7431310415 0.0119397513 2188.6613 + 17 -263.5082440956 0.685E-03 0.7442655725 0.0119519350 2223.0649 + 18 -263.5081395934 0.654E-03 0.7431715335 0.0119395401 2285.3525 + 19 -263.5082498020 0.611E-03 0.7439485969 0.0119573191 2464.3316 + 20 -263.5079834770 0.639E-03 0.7408238224 0.0119383937 2544.1205 + 22 -263.5080359567 0.589E-03 0.7408728630 0.0119483581 2562.3232 + 23 -263.5078263382 0.601E-03 0.7389770500 0.0119241760 2564.2083 + 24 -263.5078697786 0.577E-03 0.7391077115 0.0119334394 2770.6885 + 27 -263.5079277679 0.491E-03 0.7401534791 0.0119332180 2859.0196 + 28 -263.5080302061 0.484E-03 0.7410311720 0.0119451714 2952.6076 + 29 -263.5079547138 0.452E-03 0.7402800208 0.0119367144 3021.0036 + 30 -263.5079344060 0.437E-03 0.7405921444 0.0119272450 3061.2809 + 31 -263.5080181310 0.414E-03 0.7410702838 0.0119410864 3092.4904 + 32 -263.5079489390 0.407E-03 0.7404614568 0.0119325884 3218.3746 + 33 -263.5080645971 0.411E-03 0.7414238174 0.0119468748 3301.8296 + 34 -263.5080735968 0.377E-03 0.7412819184 0.0119527098 3381.0523 + 36 -263.5082122660 0.411E-03 0.7433946643 0.0119559185 3412.6748 + 38 -263.5081879517 0.396E-03 0.7430550130 0.0119542109 3436.7223 + 39 -263.5081853612 0.386E-03 0.7430690604 0.0119532820 3491.2013 + 41 -263.5079772948 0.389E-03 0.7416747757 0.0119207860 3517.7195 + 42 -263.5079236092 0.384E-03 0.7410081798 0.0119169367 3715.0098 + 43 -263.5079867394 0.379E-03 0.7417031852 0.0119224656 3718.1681 + 46 -263.5078472332 0.387E-03 0.7405807672 0.0119047817 3756.7090 + 47 -263.5077912697 0.383E-03 0.7401632375 0.0118972479 3868.2262 + 48 -263.5077532602 0.381E-03 0.7396926287 0.0118949977 3919.7914 + 49 -263.5076984537 0.377E-03 0.7392144533 0.0118884056 3940.6542 + 51 -263.5077357252 0.355E-03 0.7397553031 0.0118885796 4033.2806 + 52 -263.5077318545 0.348E-03 0.7397735527 0.0118868160 4042.0364 + 53 -263.5076996543 0.343E-03 0.7393958648 0.0118839851 4096.1595 + 55 -263.5077690580 0.338E-03 0.7402848903 0.0118886508 4137.9343 + 58 -263.5078095401 0.313E-03 0.7410171456 0.0118881447 4194.0685 + 60 -263.5078667923 0.316E-03 0.7415414909 0.0118946321 4199.3655 + 61 -263.5078248163 0.320E-03 0.7409948865 0.0118926882 4301.5116 + 68 -263.5076390348 0.285E-03 0.7389361584 0.0118768857 4308.9276 + 70 -263.5077094847 0.286E-03 0.7394008865 0.0118874374 4325.5097 + 71 -263.5076489104 0.289E-03 0.7387465719 0.0118819616 4393.2873 + 73 -263.5076687525 0.276E-03 0.7390183977 0.0118822297 4429.3255 + 74 -263.5076230373 0.276E-03 0.7385567616 0.0118776177 4434.5726 + 75 -263.5076543150 0.274E-03 0.7388343895 0.0118811199 4436.0427 + 76 -263.5076748373 0.271E-03 0.7390238875 0.0118834277 4471.9615 + 77 -263.5076766244 0.268E-03 0.7390630991 0.0118833217 4515.8648 + 78 -263.5076734714 0.264E-03 0.7389885231 0.0118836468 4560.7477 + 80 -263.5076723206 0.258E-03 0.7389528698 0.0118835823 4603.3634 + 81 -263.5075914534 0.245E-03 0.7380544583 0.0118767175 4607.9026 + 82 -263.5076046925 0.242E-03 0.7381917081 0.0118781635 4615.2926 + 83 -263.5076065792 0.239E-03 0.7381678250 0.0118790241 4695.8303 + 85 -263.5076017927 0.236E-03 0.7380945020 0.0118788431 4736.4734 + 87 -263.5075971555 0.233E-03 0.7378949311 0.0118804933 4762.3689 + 90 -263.5075902759 0.230E-03 0.7378239639 0.0118800902 4810.1457 + 91 -263.5075818196 0.227E-03 0.7377278854 0.0118793557 4812.8562 + 92 -263.5075811277 0.225E-03 0.7377627677 0.0118788410 4869.7173 + 93 -263.5075068575 0.223E-03 0.7372208355 0.0118683663 4928.2703 + 97 -263.5075182694 0.225E-03 0.7374002865 0.0118690155 4970.4720 + 98 -263.5075308039 0.223E-03 0.7375485566 0.0118697762 4982.4205 + 101 -263.5075844663 0.219E-03 0.7381560410 0.0118743052 5037.3077 + 103 -263.5075414084 0.214E-03 0.7377727732 0.0118692875 5048.2056 + 104 -263.5075525515 0.212E-03 0.7378564001 0.0118708237 5076.5114 + 105 -263.5075735829 0.211E-03 0.7381061900 0.0118723908 5170.7898 + 110 -263.5075636256 0.193E-03 0.7379700943 0.0118718567 5185.7722 + 111 -263.5075739987 0.192E-03 0.7380539641 0.0118733411 5229.1673 + 112 -263.5075744768 0.190E-03 0.7380846020 0.0118729715 5234.2070 + 113 -263.5075594385 0.189E-03 0.7379461657 0.0118710688 5263.0383 + 114 -263.5075294797 0.190E-03 0.7376332384 0.0118681023 5288.0669 + 115 -263.5075576086 0.185E-03 0.7378885731 0.0118714880 5308.2533 + 117 -263.5075471217 0.182E-03 0.7377606431 0.0118707458 5362.3820 + 118 -263.5075375411 0.181E-03 0.7377213422 0.0118689420 5379.6204 + 122 -263.5075057650 0.176E-03 0.7373111794 0.0118669062 5401.0420 + 123 -263.5074746697 0.173E-03 0.7369117455 0.0118651524 5449.5609 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.105946 GB ] [ VIRT MEM : 41.061378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17978.356885 s ] [ CPU TIME: 1196631.575107 s ] <<<<< .. + +* Number of generators 5242005 + +.. >>>>> [ RES MEM : 20.105946 GB ] [ VIRT MEM : 41.061378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17978.369029 s ] [ CPU TIME: 1196631.586502 s ] <<<<< .. + +* Number of selectors 5242005 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8910858057224821 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41527090 +# PT2 -0.09218809 0.00017264 +# rPT2 -0.09110723 0.00017062 +# +# E+PT2 -263.50745899 0.00017264 +# E+rPT2 -263.50637814 0.00017062 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 4.014573900160895E-003 + E = -263.415270904362 + Variance = 0.736751735560169 + PT norm = 0.108919898544669 + PT2 = -9.218808933575776E-002 + rPT2 = -9.110723462186363E-002 + E+PT2 = -263.507458993698 +/- 1.726401480326989E-004 + E+rPT2 = -263.506378138984 +/- 1.706160371182302E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.44655405871 + Vee = 295.637851024610 + Vecp = 0.000000000000000E+000 + T = 263.123139109580 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0924 -263.56438968 + -0.0933 -263.58999398 + -0.0957 -263.58630680 + -0.0997 -263.58444784 + -0.1067 -263.58264958 + -0.1179 -263.57896806 + -0.1343 -263.57512076 + =========== =================== + +* Number of unique beta determinants 1196948 +* Number of unique alpha determinants 1210690 + +.. >>>>> [ RES MEM : 20.227318 GB ] [ VIRT MEM : 42.364246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19118.437810 s ] [ CPU TIME: 1274368.829292 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.48294074460864 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4152709055 0.004015 0.267E-03 + 2 -263.4175420735 0.004622 0.153E-04 + 3 -263.4175955080 0.004690 0.354E-05 + 4 -263.4176006581 0.004703 0.204E-06 + 5 -263.4176014074 0.004703 0.189E-07 + 6 -263.4176015269 0.004703 0.470E-08 + 7 -263.4176015542 0.004703 0.113E-08 + 8 -263.4176015605 0.004703 0.228E-09 + 9 -263.4176015618 0.004703 0.477E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 30.776371 GB ] [ VIRT MEM : 55.262253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29166.216613 s ] [ CPU TIME: 1963354.510867 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.088970 GB ] [ VIRT MEM : 43.229034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29167.375106 s ] [ CPU TIME: 1963359.787888 s ] <<<<< .. + +* Energy of state 1 -263.4176015618136 +* S^2 of state 1 0.4702932915060003E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.574871 GB ] [ VIRT MEM : 39.872448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29305.975229 s ] [ CPU TIME: 1965045.473295 s ] <<<<< .. + +* Number of generators 10483279 + +.. >>>>> [ RES MEM : 19.574871 GB ] [ VIRT MEM : 39.872448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29305.999148 s ] [ CPU TIME: 1965047.191428 s ] <<<<< .. + +* Number of selectors 10483279 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4176015618136 + +.. >>>>> [ RES MEM : 21.139313 GB ] [ VIRT MEM : 41.203831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29316.004140 s ] [ CPU TIME: 1965400.087330 s ] <<<<< .. + +* Number of generators 10483279 + +.. >>>>> [ RES MEM : 21.139313 GB ] [ VIRT MEM : 41.203831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29316.027142 s ] [ CPU TIME: 1965400.110208 s ] <<<<< .. + +* Number of selectors 10483279 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 11162947 +* Number of fragmented tasks 10938 +* Number of threads for PT2 72 +* Memory (Gb) 33.69769718620926 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5089589603 0.140E-02 0.7368037389 0.0116776156 1923.4941 + 4 -263.5092460430 0.105E-02 0.7376692306 0.0117251162 2171.2444 + 5 -263.5080894830 0.143E-02 0.7248113037 0.0116231716 2581.5428 + 6 -263.5086285448 0.120E-02 0.7271921747 0.0117259214 2788.2216 + 7 -263.5088059772 0.948E-03 0.7302753696 0.0117180381 3083.1817 + 8 -263.5088551801 0.871E-03 0.7294623439 0.0117501652 3288.8957 + 9 -263.5083826206 0.897E-03 0.7265800822 0.0116699974 3605.1377 + 10 -263.5085007846 0.747E-03 0.7285399314 0.0116726395 3675.0188 + 11 -263.5084438271 0.675E-03 0.7279226452 0.0116682589 3701.6621 + 12 -263.5087724765 0.701E-03 0.7312141511 0.0116995413 3943.9437 + 14 -263.5087854378 0.601E-03 0.7315406212 0.0116951039 4222.3638 + 15 -263.5089049835 0.579E-03 0.7323842626 0.0117115409 4368.6578 + 17 -263.5087376226 0.524E-03 0.7310467812 0.0116860869 4445.1798 + 18 -263.5086434079 0.502E-03 0.7300634384 0.0116764473 4655.8537 + 19 -263.5084963021 0.475E-03 0.7290859390 0.0116543787 4777.7478 + 20 -263.5082351426 0.523E-03 0.7266847039 0.0116251833 4939.6390 + 21 -263.5081974741 0.498E-03 0.7259303075 0.0116253233 5059.5637 + 23 -263.5082383244 0.476E-03 0.7262813144 0.0116328917 5331.2627 + 24 -263.5082283456 0.456E-03 0.7260789626 0.0116336320 5382.9657 + 26 -263.5081510853 0.438E-03 0.7253120826 0.0116285321 5548.8019 + 27 -263.5080087658 0.445E-03 0.7242523314 0.0116078285 5610.1172 + 28 -263.5079286567 0.418E-03 0.7229344380 0.0116069625 5938.5170 + 29 -263.5081182189 0.447E-03 0.7246485539 0.0116289064 6018.9927 + 30 -263.5080915525 0.432E-03 0.7243794227 0.0116265072 6264.2838 + 31 -263.5081398299 0.421E-03 0.7250210426 0.0116295595 6320.7268 + 32 -263.5081288021 0.409E-03 0.7250827579 0.0116254367 6503.3406 + 34 -263.5081425326 0.385E-03 0.7255924420 0.0116223277 6768.7047 + 37 -263.5082687792 0.336E-03 0.7263875035 0.0116406373 6984.2359 + 39 -263.5083208002 0.347E-03 0.7273077623 0.0116406264 7043.8608 + 40 -263.5082580621 0.344E-03 0.7267344261 0.0116328554 7072.6068 + 41 -263.5082724632 0.336E-03 0.7267572100 0.0116359241 7117.8027 + 42 -263.5082875140 0.325E-03 0.7267748494 0.0116386175 7419.9879 + 43 -263.5081950959 0.331E-03 0.7259140826 0.0116281508 7426.0891 + 44 -263.5082063095 0.326E-03 0.7260162140 0.0116290509 7498.9769 + 45 -263.5082477451 0.321E-03 0.7263693856 0.0116339974 7580.9958 + 46 -263.5082531864 0.314E-03 0.7262525690 0.0116366374 7591.3688 + 47 -263.5083600957 0.319E-03 0.7272073634 0.0116502057 7641.6847 + 48 -263.5083850675 0.313E-03 0.7275130463 0.0116517418 7791.4724 + 51 -263.5086086726 0.306E-03 0.7296694130 0.0116756580 7933.3666 + 53 -263.5086788026 0.302E-03 0.7305618723 0.0116809185 7949.5997 + 54 -263.5087090333 0.298E-03 0.7308309101 0.0116847182 8001.5739 + 55 -263.5086682828 0.295E-03 0.7305356617 0.0116790263 8257.0808 + 56 -263.5085933878 0.298E-03 0.7298708933 0.0116699081 8300.4318 + 58 -263.5085657016 0.290E-03 0.7296125113 0.0116671819 8380.7098 + 60 -263.5084912520 0.280E-03 0.7289019609 0.0116592939 8528.5257 + 67 -263.5085110501 0.269E-03 0.7293636505 0.0116584458 8535.4033 + 68 -263.5085057166 0.265E-03 0.7293611453 0.0116578487 8545.2418 + 69 -263.5085201540 0.262E-03 0.7294356176 0.0116602980 8646.3588 + 70 -263.5085545738 0.262E-03 0.7300314410 0.0116607587 8659.3098 + 71 -263.5085411585 0.258E-03 0.7299474417 0.0116586494 8718.5666 + 72 -263.5084888511 0.260E-03 0.7294964698 0.0116526476 8722.8507 + 73 -263.5084716427 0.257E-03 0.7293067795 0.0116510813 8735.8709 + 74 -263.5084473338 0.255E-03 0.7290044007 0.0116495893 8803.5777 + 75 -263.5085289666 0.256E-03 0.7296786945 0.0116598894 8853.8407 + 76 -263.5085154435 0.253E-03 0.7295623034 0.0116583131 8894.7297 + 77 -263.5085163532 0.249E-03 0.7295415571 0.0116587329 8927.8647 + 78 -263.5085378586 0.247E-03 0.7297163265 0.0116616128 9008.6167 + 80 -263.5085775711 0.243E-03 0.7301163332 0.0116654681 9088.2189 + 81 -263.5085266743 0.245E-03 0.7296520952 0.0116598367 9122.7507 + 83 -263.5085168843 0.235E-03 0.7296601124 0.0116583037 9146.9217 + 84 -263.5085127443 0.232E-03 0.7295894550 0.0116584268 9191.2280 + 85 -263.5085429165 0.231E-03 0.7298304281 0.0116621669 9227.6359 + 86 -263.5085450136 0.229E-03 0.7299258636 0.0116614022 9333.8279 + 89 -263.5084940990 0.226E-03 0.7293855111 0.0116568924 9383.3858 + 90 -263.5085044559 0.224E-03 0.7293609073 0.0116596567 9387.9378 + 91 -263.5085036701 0.222E-03 0.7293080961 0.0116599794 9480.5539 + 92 -263.5085031541 0.219E-03 0.7293208126 0.0116598641 9485.6029 + 93 -263.5084710009 0.219E-03 0.7289491445 0.0116571985 9562.7807 + 95 -263.5084745085 0.218E-03 0.7289978806 0.0116573499 9606.7147 + 96 -263.5084222274 0.214E-03 0.7285228955 0.0116517692 9627.1088 + 97 -263.5084221136 0.212E-03 0.7284925412 0.0116520587 9678.8386 + 98 -263.5084270282 0.210E-03 0.7285716589 0.0116522258 9722.2997 + 100 -263.5084194572 0.207E-03 0.7283725135 0.0116528766 9756.6317 + 101 -263.5084707167 0.211E-03 0.7289917589 0.0116569143 9770.7970 + 103 -263.5084173342 0.210E-03 0.7284669794 0.0116513697 9827.5930 + 104 -263.5084137684 0.208E-03 0.7284766480 0.0116506628 9911.5087 + 105 -263.5084145191 0.211E-03 0.7284042168 0.0116521799 9946.3717 + 107 -263.5083789016 0.209E-03 0.7279996374 0.0116492986 9963.7978 + 109 -263.5083559617 0.206E-03 0.7277775360 0.0116466279 9999.7540 + 110 -263.5083318856 0.206E-03 0.7275484665 0.0116440560 10035.3796 + 111 -263.5082970259 0.207E-03 0.7271938354 0.0116406918 10093.3597 + 113 -263.5082673704 0.204E-03 0.7268407853 0.0116381159 10150.1197 + 114 -263.5082795388 0.203E-03 0.7269138721 0.0116397683 10228.3848 + 115 -263.5082353139 0.206E-03 0.7264812960 0.0116350747 10267.5698 + 119 -263.5082208353 0.202E-03 0.7262979138 0.0116342239 10286.5807 + 120 -263.5082059633 0.201E-03 0.7261544830 0.0116326623 10406.3727 + 123 -263.5082114056 0.198E-03 0.7262271838 0.0116329904 10445.9908 + 124 -263.5081988693 0.197E-03 0.7260431331 0.0116325042 10541.4945 + 125 -263.5082124442 0.196E-03 0.7261185274 0.0116345901 10631.4865 + 127 -263.5082160288 0.192E-03 0.7261738505 0.0116350424 10686.6409 + 128 -263.5082199078 0.191E-03 0.7262342771 0.0116352153 10698.5538 + 129 -263.5082205180 0.189E-03 0.7262575031 0.0116352074 10722.9478 + 131 -263.5082226438 0.186E-03 0.7262583783 0.0116358598 10738.8598 + 132 -263.5082562229 0.188E-03 0.7266098849 0.0116390766 10789.1757 + 134 -263.5082743014 0.186E-03 0.7267876407 0.0116408952 10808.9562 + 135 -263.5082749589 0.181E-03 0.7267305251 0.0116418242 10825.3203 + 136 -263.5082913712 0.181E-03 0.7269019488 0.0116433452 10867.2250 + 137 -263.5082757587 0.180E-03 0.7267666305 0.0116414875 10929.6699 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.174183 GB ] [ VIRT MEM : 43.000134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40290.088633 s ] [ CPU TIME: 2748566.608684 s ] <<<<< .. + +* Number of generators 10483279 + +.. >>>>> [ RES MEM : 23.174183 GB ] [ VIRT MEM : 43.000134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40290.111490 s ] [ CPU TIME: 2748566.630674 s ] <<<<< .. + +* Number of selectors 10483279 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8929601585162077 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41760156 +# PT2 -0.09067420 0.00017991 +# rPT2 -0.08963076 0.00017784 +# +# E+PT2 -263.50827576 0.00017991 +# E+rPT2 -263.50723232 0.00017784 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 4.702932915060003E-003 + E = -263.417601561814 + Variance = 0.726766630490220 + PT norm = 0.107895725041867 + PT2 = -9.067419685319923E-002 + rPT2 = -8.963076146556791E-002 + E+PT2 = -263.508275758667 +/- 1.799082431285374E-004 + E+rPT2 = -263.507232323279 +/- 1.778379449188844E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293020158 + Ven = -1030.44875883608 + Vee = 295.633133350071 + Vecp = 0.000000000000000E+000 + T = 263.127730904033 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0911 -263.55908642 + -0.0924 -263.56151531 + -0.0933 -263.57566976 + -0.0957 -263.57993643 + -0.0997 -263.58179285 + -0.1067 -263.58161361 + -0.1179 -263.57874494 + =========== =================== + +* Number of unique beta determinants 2074420 +* Number of unique alpha determinants 2075248 + +.. >>>>> [ RES MEM : 24.588772 GB ] [ VIRT MEM : 46.223286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44568.083053 s ] [ CPU TIME: 3040306.888510 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 72 +* Memory(Gb) 33.94322926178575 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4176015627 0.004703 0.340E-03 + 2 -263.4205220529 0.005503 0.228E-04 + 3 -263.4205941869 0.005601 0.510E-05 + 4 -263.4206016600 0.005625 0.246E-06 + 5 -263.4206026418 0.005628 0.248E-07 + 6 -263.4206027894 0.005629 0.609E-08 + 7 -263.4206028230 0.005629 0.146E-08 + 8 -263.4206028312 0.005629 0.308E-09 + 9 -263.4206028329 0.005629 0.667E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.969654 GB ] [ VIRT MEM : 70.287754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82701.545001 s ] [ CPU TIME: 5643417.770572 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.438538 GB ] [ VIRT MEM : 46.066544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82703.458240 s ] [ CPU TIME: 5643424.802947 s ] <<<<< .. + +* Energy of state 1 -263.4206028329415 +* S^2 of state 1 0.5629016967669185E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.309189 GB ] [ VIRT MEM : 41.814762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82987.960126 s ] [ CPU TIME: 5646965.245556 s ] <<<<< .. + +* Number of generators 20965628 + +.. >>>>> [ RES MEM : 23.309189 GB ] [ VIRT MEM : 41.814762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82988.007309 s ] [ CPU TIME: 5646968.634707 s ] <<<<< .. + +* Number of selectors 20965628 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4206028329415 + +.. >>>>> [ RES MEM : 26.439514 GB ] [ VIRT MEM : 44.474758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83006.834840 s ] [ CPU TIME: 5647743.027587 s ] <<<<< .. + +* Number of generators 20965628 + +.. >>>>> [ RES MEM : 26.439514 GB ] [ VIRT MEM : 44.474758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83006.880349 s ] [ CPU TIME: 5647743.072925 s ] <<<<< .. + +* Number of selectors 20965628 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 21648235 +* Number of fragmented tasks 11073 +* Number of threads for PT2 72 +* Memory (Gb) 34.76283918157220 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5056174663 0.136E-02 0.6776549532 0.0109517263 2990.9560 + 4 -263.5060847840 0.957E-03 0.6800834917 0.0110305369 3663.4928 + 5 -263.5062137248 0.750E-03 0.6837623941 0.0110081839 4043.4541 + 6 -263.5074300434 0.132E-02 0.6948281813 0.0111511612 4574.5038 + 7 -263.5071433171 0.113E-02 0.6918509970 0.0111218624 4981.2939 + 8 -263.5075201276 0.104E-02 0.6963569695 0.0111490180 5444.0669 + 9 -263.5074830554 0.920E-03 0.6950469934 0.0111600332 5876.2935 + 10 -263.5080369046 0.996E-03 0.7010108054 0.0112151135 5999.9727 + 12 -263.5083066334 0.872E-03 0.7030469661 0.0112504460 6473.8280 + 14 -263.5087115968 0.886E-03 0.7077529709 0.0112869945 6869.6209 + 15 -263.5089033406 0.852E-03 0.7097825266 0.0113014394 6873.6468 + 16 -263.5089664693 0.799E-03 0.7099444033 0.0113150128 7084.2970 + 18 -263.5087668472 0.733E-03 0.7075647147 0.0113009137 7457.8489 + 19 -263.5088139507 0.680E-03 0.7070259307 0.0113231010 7677.2888 + 20 -263.5088509818 0.646E-03 0.7070394288 0.0113311585 8043.6238 + 21 -263.5087684034 0.619E-03 0.7064772807 0.0113192287 8203.6209 + 22 -263.5089044449 0.607E-03 0.7079121227 0.0113320157 8342.7900 + 24 -263.5089684846 0.557E-03 0.7082948583 0.0113441402 8704.4419 + 26 -263.5090579623 0.530E-03 0.7092774150 0.0113545557 9062.6519 + 27 -263.5091729188 0.522E-03 0.7102430134 0.0113685739 9343.2089 + 28 -263.5091064871 0.515E-03 0.7091621189 0.0113682090 9422.7090 + 29 -263.5091112538 0.497E-03 0.7091460069 0.0113692274 9922.4152 + 30 -263.5090842637 0.481E-03 0.7091346911 0.0113615392 10301.3094 + 32 -263.5090762436 0.441E-03 0.7092010743 0.0113581081 10491.2099 + 33 -263.5090484537 0.428E-03 0.7088014962 0.0113565030 10514.7203 + 34 -263.5091100264 0.420E-03 0.7094388389 0.0113634776 10887.1819 + 36 -263.5090555730 0.399E-03 0.7085817385 0.0113635973 11206.7689 + 38 -263.5090102018 0.372E-03 0.7081701299 0.0113592344 11416.9159 + 41 -263.5090292521 0.348E-03 0.7084394236 0.0113595356 11759.6208 + 42 -263.5089826314 0.342E-03 0.7080138465 0.0113536614 11935.1959 + 43 -263.5090831117 0.348E-03 0.7089763024 0.0113645957 12323.3798 + 47 -263.5090271144 0.331E-03 0.7079218571 0.0113664651 12424.8379 + 48 -263.5090191150 0.324E-03 0.7079193515 0.0113644188 12787.0415 + 49 -263.5090137595 0.318E-03 0.7078245689 0.0113652220 12870.2309 + 51 -263.5090821528 0.304E-03 0.7083999077 0.0113729669 13060.3109 + 53 -263.5091451371 0.324E-03 0.7091798380 0.0113771461 13237.1537 + 55 -263.5091168690 0.314E-03 0.7088457269 0.0113748841 13373.9898 + 56 -263.5091372113 0.305E-03 0.7090865108 0.0113771133 13451.3939 + 58 -263.5091973160 0.297E-03 0.7097748553 0.0113824868 13467.1629 + 59 -263.5091530046 0.296E-03 0.7094526743 0.0113760370 13612.0494 + 60 -263.5092179223 0.278E-03 0.7101360165 0.0113825734 13775.7281 + 61 -263.5092123453 0.273E-03 0.7099691805 0.0113832227 13953.4712 + 67 -263.5092436092 0.260E-03 0.7100172131 0.0113904104 14284.6709 + 71 -263.5093021880 0.254E-03 0.7104848853 0.0113984720 14294.8169 + 73 -263.5093621894 0.251E-03 0.7111412901 0.0114036794 14362.5440 + 74 -263.5093633439 0.243E-03 0.7112110270 0.0114023374 14491.4963 + 75 -263.5094098840 0.244E-03 0.7116368549 0.0114073902 14503.1929 + 76 -263.5093902836 0.242E-03 0.7114173889 0.0114056969 14556.6939 + 77 -263.5094026929 0.239E-03 0.7115781101 0.0114062415 14646.8149 + 78 -263.5094724686 0.233E-03 0.7121361502 0.0114150927 14798.5469 + 80 -263.5094993191 0.230E-03 0.7124627797 0.0114170799 14860.1504 + 81 -263.5094859864 0.228E-03 0.7122952700 0.0114161350 14903.0279 + 82 -263.5094749475 0.225E-03 0.7121466012 0.0114154283 14983.9709 + 83 -263.5094398144 0.225E-03 0.7118364836 0.0114112043 15049.3950 + 84 -263.5094542313 0.223E-03 0.7119287308 0.0114133988 15118.4669 + 85 -263.5094662057 0.220E-03 0.7120848325 0.0114137448 15166.6628 + 86 -263.5095118369 0.222E-03 0.7126355116 0.0114172341 15204.9409 + 87 -263.5095722142 0.228E-03 0.7130847218 0.0114251786 15372.8829 + 89 -263.5095355970 0.225E-03 0.7127223489 0.0114212901 15443.6018 + 91 -263.5095867246 0.225E-03 0.7133291709 0.0114256193 15564.3398 + 92 -263.5096441464 0.222E-03 0.7139840189 0.0114302519 15602.6149 + 93 -263.5096626844 0.221E-03 0.7142239083 0.0114314391 15653.1495 + 94 -263.5096311050 0.221E-03 0.7138592383 0.0114293015 15710.9598 + 95 -263.5096302510 0.218E-03 0.7138385920 0.0114292817 15727.6629 + 96 -263.5096350452 0.216E-03 0.7138222549 0.0114304336 15861.6161 + 97 -263.5096345572 0.214E-03 0.7138129896 0.0114304148 15865.6099 + 98 -263.5096689719 0.211E-03 0.7141789419 0.0114339456 15947.0569 + 100 -263.5096502009 0.210E-03 0.7139704940 0.0114319667 16000.1304 + 101 -263.5096394642 0.208E-03 0.7138115371 0.0114315546 16042.8599 + 103 -263.5096121324 0.206E-03 0.7135772635 0.0114280993 16140.9869 + 104 -263.5096206270 0.204E-03 0.7136790123 0.0114286289 16275.7758 + 105 -263.5095977375 0.203E-03 0.7134150951 0.0114266409 16317.0839 + 107 -263.5095427179 0.205E-03 0.7129178020 0.0114208428 16352.0589 + 108 -263.5095325724 0.203E-03 0.7127857994 0.0114200115 16356.1249 + 109 -263.5095141850 0.202E-03 0.7125876422 0.0114182406 16429.6139 + 110 -263.5095131002 0.200E-03 0.7125886844 0.0114180135 16569.2009 + 111 -263.5095220749 0.198E-03 0.7126829973 0.0114188873 16585.1549 diff --git a/pyridazine/cc-pvdz/pyridazine.mo b/pyridazine/cc-pvdz/pyridazine.mo new file mode 100644 index 0000000..db87f5d --- /dev/null +++ b/pyridazine/cc-pvdz/pyridazine.mo @@ -0,0 +1,11442 @@ +[ +-5.323181630142346e-05, +-4.501592199305530e-04, +2.399328298660271e-03, +-5.784528068673454e-16, +-3.693269078948113e-05, +-1.236711374732848e-04, +5.009122870251631e-16, +-9.586487036601731e-04, +4.478990704497310e-04, +-3.495787972801054e-05, +3.551374169152928e-16, +-8.172148626608793e-16, +4.305587721638251e-05, +-1.282856360069614e-05, +-8.097997488377396e-06, +-6.587174600178165e-05, +2.212518522763626e-04, 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'/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/veril/tmpdir/qp2 ++++ cd /users/p18005/veril/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 +++ WD=/users/p18005/veril/tmpdir/Ec/pyridazine/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 60792 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 60792 -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 60792 -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 60792 -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 60792 -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 60792 -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 60792 -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 60792 -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/pyridazine/cc-pvdz +++ [[ -z /tmpdir/veril/qp2 ]] ++ set -e ++ ./localize.sh pyridazine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyridazine + +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: [1,2,3,4,5,6,] +Occupied: [7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,] +Virtual: [22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,] +Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,] +Pi occ: [19,20,21,] +Sigma vir: [25,26,27,28,29,30,31,32,33,34,35,36,37,38,41,44,45,47,48,51,53,57,58,60,61,62,63,64,65,66,67,69,70,73,75,76,77,78,79,83,84,86,87,89,91,92,93,94,95,96,97,98,99,100,101,102,103,104,] +Pi vir: [22,23,24,39,40,42,43,46,49,50,52,54,55,56,59,68,71,72,74,80,81,82,85,88,90,] + +0 24.029173 0.784613 1.570134 0.002379 +1 27.214944 0.784610 1.110897 0.001683 +2 39.614035 0.784604 0.096154 0.000146 +3 39.647370 -0.049054 0.066588 0.000101 +4 39.677807 0.046895 0.005963 0.000009 +5 39.677871 -0.002243 0.005049 0.000008 +6 39.678050 -0.002125 0.004057 0.000006 +7 39.678229 0.002118 0.002737 0.000004 +8 39.678380 -0.001907 0.000464 0.000001 +9 39.678380 0.000154 0.000410 0.000001 +10 39.678381 -0.000154 0.000347 0.000001 +11 39.678383 0.000149 0.000275 0.000000 +12 39.678384 -0.000139 0.000193 0.000000 +13 39.678384 -0.000136 0.000013 0.000000 +14 39.678384 0.000007 0.000009 0.000000 +0 10.509744 0.785320 5.494084 0.004162 +1 17.467745 0.784876 4.445166 0.003368 +2 19.720489 -0.784380 4.253912 0.003223 +3 21.954074 0.783940 4.193702 0.003177 +4 28.304312 0.783883 4.189394 0.003174 +5 32.841361 0.712082 3.979259 0.003015 +6 37.402441 0.711733 3.731930 0.002827 +7 42.362068 -0.707645 3.571587 0.002706 +8 43.918312 0.679652 3.405046 0.002580 +9 45.467023 -0.674722 3.205492 0.002428 +10 46.163541 0.644665 3.053374 0.002313 +11 46.832758 -0.637500 2.864331 0.002170 +12 48.970343 0.588818 2.906492 0.002202 +13 49.986422 0.711175 2.786211 0.002111 +14 51.059150 0.519071 2.834402 0.002147 +15 51.622826 -0.768194 2.593693 0.001965 +16 54.186269 -0.468792 2.637492 0.001998 +17 55.038453 -0.719233 2.406979 0.001823 +18 57.994933 0.435597 2.532923 0.001919 +19 59.293054 0.624141 2.404793 0.001822 +20 60.706885 0.584939 2.286451 0.001732 +21 61.667202 -0.432166 2.210547 0.001675 +22 62.878888 -0.408877 2.121164 0.001607 +23 65.052712 0.425929 2.152007 0.001630 +24 66.325593 -0.591321 1.979454 0.001500 +25 67.959907 0.472321 1.877909 0.001423 +26 68.259795 0.373759 1.826724 0.001384 +27 70.462439 0.370104 1.828345 0.001385 +28 71.565597 -0.356696 1.784444 0.001352 +29 72.182707 0.335805 1.721515 0.001304 +30 74.812185 0.401556 1.601698 0.001213 +31 75.013323 0.307557 1.533818 0.001162 +32 77.646395 0.304297 1.464259 0.001109 +33 78.288558 0.298035 1.423438 0.001078 +34 78.831957 0.292101 1.398467 0.001059 +35 81.653188 0.299296 1.374176 0.001041 +36 81.881102 -0.298180 1.312415 0.000994 +37 82.579599 -0.285503 1.266758 0.000960 +38 84.897802 -0.280490 1.344731 0.001019 +39 85.236331 -0.464293 1.168786 0.000885 +40 88.913220 -0.210693 1.123764 0.000851 +41 89.829999 0.194687 1.079150 0.000818 +42 92.138925 0.192183 1.044832 0.000792 +43 92.393347 0.180936 1.014815 0.000769 +44 94.119271 0.174529 0.982464 0.000744 +45 94.866631 0.170477 0.947709 0.000718 +46 95.595942 0.162653 0.928646 0.000704 +47 96.978679 -0.160890 0.898503 0.000681 +48 97.082554 -0.160806 0.871967 0.000661 +49 97.914304 0.158494 0.856560 0.000649 +50 99.445807 -0.148622 0.836962 0.000634 +51 99.613007 -0.148078 0.809036 0.000613 +52 100.344757 0.147164 0.778065 0.000589 +53 100.557150 0.140126 0.748233 0.000567 +54 101.065777 0.133695 0.726390 0.000550 +55 102.267828 -0.138622 0.694064 0.000526 +56 103.941634 0.132638 0.664592 0.000503 +57 104.577817 0.127789 0.643379 0.000487 +58 105.881267 0.120660 0.616355 0.000467 +59 106.168748 -0.118497 0.592685 0.000449 +60 107.002110 -0.116876 0.570508 0.000432 +61 107.321714 0.103146 0.550826 0.000417 +62 107.650040 -0.092528 0.538466 0.000408 +63 107.698313 0.090167 0.522693 0.000396 +64 107.925356 0.090044 0.508250 0.000385 +65 108.226877 -0.085296 0.492773 0.000373 +66 108.633760 -0.084604 0.472755 0.000358 +67 108.885550 0.084518 0.462446 0.000350 +68 109.182486 -0.086001 0.449607 0.000341 +69 109.246700 0.080941 0.435389 0.000330 +70 109.440551 -0.080258 0.421006 0.000319 +71 109.472161 0.078057 0.406064 0.000308 +72 109.911789 0.077436 0.389133 0.000295 +73 110.137427 0.073462 0.377400 0.000286 +74 110.499540 0.071790 0.361454 0.000274 +75 110.944326 0.068619 0.347924 0.000264 +76 111.059449 -0.068414 0.334843 0.000254 +77 111.182723 -0.063493 0.326042 0.000247 +78 111.290316 -0.062037 0.316534 0.000240 +79 111.436930 0.059952 0.303027 0.000230 +80 111.692162 0.060545 0.290542 0.000220 +81 111.728092 0.058555 0.275953 0.000209 +82 111.765372 0.057567 0.265885 0.000201 +83 111.940156 0.055654 0.251870 0.000191 +84 112.309167 0.055604 0.238899 0.000181 +85 112.391240 -0.053851 0.227612 0.000172 +86 112.406016 -0.053788 0.215314 0.000163 +87 112.431049 0.049261 0.203813 0.000154 +88 112.452693 -0.045109 0.193674 0.000147 +89 112.506646 0.043174 0.183860 0.000139 +90 112.523884 -0.040079 0.175236 0.000133 +91 112.631670 -0.038766 0.166547 0.000126 +92 112.640129 0.037324 0.157024 0.000119 +93 112.655025 0.036393 0.147693 0.000112 +94 112.691707 0.035835 0.138182 0.000105 +95 112.721934 0.035358 0.130074 0.000099 +96 112.759873 -0.033780 0.121754 0.000092 +97 112.827349 0.033651 0.112224 0.000085 +98 112.856751 -0.030064 0.104717 0.000079 +99 112.906198 0.026555 0.097020 0.000074 +100 112.913290 -0.025625 0.089926 0.000068 +101 112.920273 0.025388 0.082658 0.000063 +102 112.941547 0.023816 0.075609 0.000057 +103 112.944730 0.020505 0.069433 0.000053 +104 112.948559 -0.019046 0.064156 0.000049 +105 112.957460 -0.018863 0.058353 0.000044 +106 112.960915 -0.018721 0.052085 0.000039 +107 112.968801 0.014399 0.047881 0.000036 +108 112.974513 0.013214 0.044617 0.000034 +109 112.981330 -0.012701 0.040833 0.000031 +110 112.994618 0.011133 0.037570 0.000028 +111 112.998413 0.009745 0.034906 0.000026 +112 112.999026 -0.007874 0.032834 0.000025 +113 113.002740 -0.007234 0.031320 0.000024 +114 113.003203 0.006617 0.029860 0.000023 +115 113.005087 0.006563 0.028398 0.000022 +116 113.009094 -0.006462 0.026830 0.000020 +117 113.009304 -0.006339 0.025189 0.000019 +118 113.010557 -0.005785 0.023907 0.000018 +119 113.011559 -0.005565 0.022543 0.000017 +120 113.011740 -0.005494 0.020778 0.000016 +121 113.012446 0.004998 0.019592 0.000015 +122 113.013757 0.004327 0.018612 0.000014 +123 113.014233 -0.004099 0.017699 0.000013 +124 113.014723 0.003978 0.016727 0.000013 +125 113.016159 0.003660 0.015927 0.000012 +126 113.017218 0.003623 0.015054 0.000011 +127 113.017308 -0.003453 0.014485 0.000011 +128 113.018222 -0.003366 0.013721 0.000010 +129 113.018940 0.003474 0.012801 0.000010 +130 113.018996 -0.003281 0.011989 0.000009 +131 113.019380 0.003026 0.011251 0.000009 +132 113.019726 0.002814 0.010553 0.000008 +133 113.019768 -0.002647 0.009867 0.000007 +134 113.020016 -0.002557 0.009191 0.000007 +135 113.020078 0.002335 0.008542 0.000006 +136 113.020182 0.002076 0.008007 0.000006 +137 113.020224 -0.001937 0.007543 0.000006 +138 113.020303 0.001649 0.007238 0.000005 +139 113.020477 -0.001553 0.006924 0.000005 +140 113.020545 -0.001546 0.006581 0.000005 +141 113.020636 -0.001475 0.006262 0.000005 +142 113.020776 0.001404 0.005949 0.000005 +143 113.020832 -0.001309 0.005620 0.000004 +144 113.020867 -0.001298 0.005281 0.000004 +145 113.020973 0.001181 0.004989 0.000004 +146 113.020987 -0.001128 0.004738 0.000004 +147 113.021059 -0.001054 0.004492 0.000003 +148 113.021117 -0.001004 0.004286 0.000003 +149 113.021143 -0.000961 0.004064 0.000003 +150 113.021151 0.000880 0.003846 0.000003 +151 113.021168 0.000818 0.003673 0.000003 +152 113.021212 -0.000780 0.003502 0.000003 +153 113.021281 -0.000761 0.003322 0.000003 +154 113.021299 0.000730 0.003164 0.000002 +155 113.021316 -0.000715 0.003028 0.000002 +156 113.021321 -0.000706 0.002855 0.000002 +157 113.021352 0.000693 0.002694 0.000002 +158 113.021355 0.000659 0.002555 0.000002 +159 113.021359 -0.000630 0.002401 0.000002 +160 113.021363 0.000623 0.002253 0.000002 +161 113.021367 -0.000608 0.002089 0.000002 +162 113.021383 0.000606 0.001881 0.000001 +163 113.021402 -0.000518 0.001734 0.000001 +164 113.021415 -0.000481 0.001597 0.000001 +165 113.021416 -0.000415 0.001504 0.000001 +166 113.021421 -0.000408 0.001409 0.000001 +167 113.021422 0.000331 0.001324 0.000001 +168 113.021426 0.000324 0.001242 0.000001 +169 113.021433 -0.000319 0.001166 0.000001 +170 113.021442 -0.000309 0.001082 0.000001 +171 113.021446 0.000306 0.000997 0.000001 +172 113.021449 -0.000306 0.000906 0.000001 +173 113.021450 0.000233 0.000848 0.000001 +174 113.021451 -0.000221 0.000786 0.000001 +175 113.021452 0.000181 0.000737 0.000001 +176 113.021453 -0.000178 0.000693 0.000001 +177 113.021453 0.000163 0.000653 0.000000 +178 113.021454 -0.000163 0.000598 0.000000 +179 113.021454 0.000131 0.000569 0.000000 +180 113.021455 -0.000131 0.000537 0.000000 +181 113.021456 0.000128 0.000504 0.000000 +182 113.021456 -0.000125 0.000474 0.000000 +183 113.021456 0.000122 0.000438 0.000000 +184 113.021457 -0.000118 0.000406 0.000000 +185 113.021457 0.000109 0.000379 0.000000 +186 113.021457 0.000090 0.000358 0.000000 +187 113.021458 -0.000087 0.000337 0.000000 +188 113.021458 -0.000085 0.000314 0.000000 +189 113.021459 0.000078 0.000295 0.000000 +190 113.021459 0.000074 0.000277 0.000000 +191 113.021459 -0.000070 0.000261 0.000000 +192 113.021459 -0.000056 0.000248 0.000000 +193 113.021459 0.000054 0.000237 0.000000 +194 113.021459 0.000054 0.000225 0.000000 +195 113.021459 -0.000052 0.000212 0.000000 +196 113.021459 -0.000045 0.000203 0.000000 +197 113.021459 -0.000043 0.000193 0.000000 +198 113.021459 -0.000043 0.000182 0.000000 +199 113.021460 -0.000040 0.000174 0.000000 +200 113.021460 -0.000038 0.000166 0.000000 +201 113.021460 -0.000034 0.000159 0.000000 +202 113.021460 -0.000034 0.000151 0.000000 +203 113.021460 -0.000033 0.000144 0.000000 +204 113.021460 -0.000032 0.000136 0.000000 +205 113.021460 -0.000031 0.000129 0.000000 +206 113.021460 -0.000030 0.000123 0.000000 +207 113.021460 0.000030 0.000116 0.000000 +208 113.021460 -0.000030 0.000108 0.000000 +209 113.021460 -0.000029 0.000101 0.000000 +210 113.021460 0.000027 0.000095 0.000000 +211 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796.863858 -0.000010 0.000218 0.000000 +6336 796.863858 -0.000011 0.000218 0.000000 +6337 796.863858 0.000010 0.000218 0.000000 +6338 796.863858 -0.000010 0.000217 0.000000 + +Number of molecular orbitals : 104 +Number of pi orbitals : 28 +Number of occupied pi orbitals : 3 +Number of virtual pi orbitals : 25 +Number of sigma orbitals : 76 +Number of occupied sigma orbitals : 12 +Number of virtual sigma orbitals : 58 + +All MOs before the localization Average : 13.3344386382; Median : 12.6541230051; Variance : 39.0387957439; Standard deviation : 6.24810337174 +All MOs after the localization Average : 3.67511191823; Median : 2.93302285906; Variance : 5.85437401775; Standard deviation : 2.41958137242 + +Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization = + + + + -- 1 -- -- 2 -- -- 3 -- -- 4 -- + 1 1.66319 1.66319 0.0723815 0.0683928 + 2 1.66334 1.66334 0.0683928 0.0723815 + 3 6.31299 1.8119 0.099704 0.095338 + 4 6.31347 1.81571 0.0959568 0.0959568 + 5 1.81571 3.60207 0.0996003 0.0996003 + 6 1.8119 6.31299 0.095338 0.099704 + 7 7.29122 6.31347 2.20205 1.46087 + 8 10.1804 6.60657 2.05256 1.46088 + 9 10.951 6.69027 1.74739 1.47631 + 10 12.8079 6.85675 2.04055 1.47631 + 11 14.4886 7.29122 1.76106 1.58184 + 12 11.8778 7.2964 2.24569 1.58186 + 13 16.0107 7.64619 2.20205 1.60196 + 14 10.6703 8.00622 2.24569 1.60199 + 15 10.0663 8.2596 2.03934 1.61337 + 16 8.00622 8.93907 2.04056 1.6134 + 17 9.12942 9.12942 2.03932 1.63713 + 18 6.60657 9.40774 1.74739 1.63715 + 19 8.93907 9.43128 6.17081 1.74739 + 20 9.82347 9.46037 6.1709 1.74739 + 21 9.8882 9.56509 6.84767 1.76106 + 22 9.66582 9.56556 2.42616 1.83231 + 23 9.65087 9.65087 8.67126 1.83233 + 24 9.46037 9.66582 5.13204 1.83415 + 25 3.60207 9.73365 2.29463 1.83417 + 26 6.85675 9.82347 3.40838 2.03932 + 27 7.64619 9.8882 5.32096 2.03934 + 28 8.2596 9.99517 2.42608 2.04055 + 29 6.69027 10.0663 4.79596 2.04056 + 30 14.7309 10.0927 2.29475 2.05256 + 31 11.7978 10.134 3.40816 2.10445 + 32 12.2169 10.1804 3.21094 2.10447 + 33 14.0766 10.2462 8.88399 2.12446 + 34 12.6327 10.2648 3.21088 2.12446 + 35 12.7696 10.6335 3.19746 2.12651 + 36 9.56509 10.649 3.44079 2.14836 + 37 10.7729 10.6703 5.32085 2.16423 + 38 13.1353 10.7729 8.67109 2.16432 + 39 9.43128 10.8655 4.79585 2.1895 + 40 10.134 10.8886 3.19749 2.18951 + 41 10.2462 10.951 1.83415 2.20205 + 42 12.0096 11.2391 8.88384 2.20205 + 43 12.8917 11.404 1.83417 2.20228 + 44 12.6695 11.7978 1.83231 2.20229 + 45 13.3535 11.8778 3.4405 2.24569 + 46 10.0927 12.0096 1.83233 2.24569 + 47 10.8886 12.1521 2.12446 2.29463 + 48 7.2964 12.2169 7.64315 2.29475 + 49 9.99517 12.4152 2.16423 2.42608 + 50 9.56556 12.6247 4.25643 2.42616 + 51 9.73365 12.6327 1.61337 2.92932 + 52 10.6335 12.6387 1.47631 2.92933 + 53 10.8655 12.6695 2.93677 2.93671 + 54 12.7698 12.6866 1.47631 2.93677 + 55 12.6247 12.7435 1.46087 2.94052 + 56 13.1479 12.7696 1.6134 2.94052 + 57 16.0734 12.7698 4.2564 2.97639 + 58 14.1877 12.8079 4.22006 2.9764 + 59 13.3838 12.8552 8.36163 3.19746 + 60 12.6387 12.8917 7.10418 3.19749 + 61 12.8552 13.1353 6.79118 3.21088 + 62 16.051 13.1479 1.46088 3.21094 + 63 10.649 13.3535 2.92933 3.40816 + 64 12.6866 13.3838 7.64304 3.40838 + 65 12.7435 13.4261 2.20229 3.4405 + 66 13.5568 13.5568 5.47646 3.44079 + 67 13.4261 14.0323 2.12446 4.21994 + 68 9.40774 14.0583 1.63713 4.22006 + 69 12.4152 14.0618 6.71042 4.2564 + 70 16.6246 14.0766 6.71044 4.25643 + 71 14.8606 14.1195 2.97639 4.37014 + 72 11.2391 14.1877 1.58184 4.37031 + 73 14.0323 14.3696 2.12651 4.79585 + 74 16.5221 14.4886 4.21994 4.79596 + 75 14.1195 14.6857 4.9567 4.95665 + 76 10.2648 14.7309 8.3617 4.9567 + 77 12.1521 14.8606 2.94052 5.13204 + 78 14.0618 15.0965 2.10445 5.32085 + 79 14.3696 15.1405 2.9764 5.32096 + 80 14.0583 16.0107 2.93671 5.47643 + 81 11.404 16.0503 4.37031 5.47646 + 82 19.1741 16.051 5.47643 6.17081 + 83 17.9216 16.0734 4.95665 6.1709 + 84 15.1405 16.5221 2.18951 6.71042 + 85 18.8903 16.6246 4.37014 6.71044 + 86 14.6857 17.1879 2.92932 6.79118 + 87 15.0965 17.3153 2.20228 6.79118 + 88 19.1978 17.9216 1.60199 6.84767 + 89 21.1326 18.3945 6.79118 7.10418 + 90 16.0503 18.8903 1.58186 7.10418 + 91 20.9439 19.1741 1.63715 7.14748 + 92 17.1879 19.1978 2.14836 7.14749 + 93 22.0001 19.8313 7.10418 7.64304 + 94 17.3153 20.9439 2.16432 7.64315 + 95 18.3945 21.1326 2.10447 8.0088 + 96 23.9134 22.0001 7.14749 8.00888 + 97 25.4547 23.2642 7.14748 8.05748 + 98 27.6918 23.7762 2.94052 8.05753 + 99 36.4107 23.9134 8.00888 8.36163 + 100 19.8313 25.4547 8.05753 8.3617 + 101 23.2642 27.6918 8.05748 8.67109 + 102 36.1644 35.1638 8.0088 8.67126 + 103 35.1638 36.1644 1.60196 8.88384 + 104 23.7762 36.4107 2.1895 8.88399 + + +Occupied orbitals : Number of molecular orbitals : 15 +Occupied orbitals before localization Average : 10.4491467046; Median : 10.0662587805; Variance : 6.48619209525; Standard deviation : 2.54680036423 +Occupied orbitals after localization Average : 2.90353732074; Median : 2.05255869918; Variance : 3.31732574505; Standard deviation : 1.82135272395 + + +Core orbitals : Number of molecular orbitals : 6 +Core orbitalses before localization : Average : 11.2661580603; Median : 11.4144115169; Variance : 6.04275743074; Standard deviation : 2.4582020728 +Core orbitals after localization : Average : 2.00821785974; Median : 2.04655665136; Variance : 0.0452191879933; Standard deviation : 0.212648037831 + + +Valence orbitals : Number of molecular orbitals : 9 +Valence orbitals before localization : Average : 9.90447246738; Median : 9.82346854735; Variance : 6.73972832815; Standard deviation : 2.59609867458 +Valence rbitals after localization : Average : 3.5004169614; Median : 2.2020540815; Variance : 4.77506188978; Standard deviation : 2.18519149957 + + +Virtual orbitals : Number of molecular orbitals : 89 +Virtual orbitals before localization : Average : 13.8207237956; Median : 12.7697625332; Variance : 43.0030626082; Standard deviation : 6.55767204183 +Virtual orbitals after localization : Average : 3.80515258073; Median : 2.97639269231; Variance : 6.20594331736; Standard deviation : 2.49117308057 + ++ qp set_file pyridazine.localized ++ case $1 in ++ [[ -d pyridazine.localized ]] ++ ezfio set_file pyridazine.localized ++ case $1 in ++ shift ++ _ezfio_set_file pyridazine.localized ++ _require_first_argument pyridazine.localized ++ [[ -z pyridazine.localized ]] ++ return 0 ++ [[ ! -d pyridazine.localized ]] ++ export EZFIO_FILE=pyridazine.localized ++ EZFIO_FILE=pyridazine.localized ++ _ezfio_info 'Set file pyridazine.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 pyridazine.localized ]] ++ [[ ! -d pyridazine.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 pyridazine.localized ]] ++ [[ ! -d pyridazine.localized ]] ++ _require_first_argument determinants read_wf False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf False ++ [[ -z read_wf ]] ++ [[ -z False ]] ++ _ezfio_py set determinants read_wf ++ echo False ++ 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 pyridazine.localized ]] ++ [[ ! -d pyridazine.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 pyridazine.localized ]] ++ [[ ! -d pyridazine.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_$@' pyridazine.localized +++ qp_run fci pyridazine.localized + 0.02 % in 1 seconds + 50.00 % in 9 seconds + 16.67 % in 7 seconds + 9.09 % in 8 seconds + 4.76 % in 6 seconds + 2.44 % in 6 seconds + 1.23 % in 7 seconds + 0.62 % in 7 seconds + 0.31 % in 6 seconds + 0.16 % in 7 seconds + 0.08 % in 6 seconds + 0.04 % in 7 seconds + 0.02 % in 10 seconds +20.02 % in 20 seconds + 0.01 % in 8 seconds + 9.62 % in 18 seconds + 0.00 % in 7 seconds + 4.47 % in 17 seconds + 9.08 % in 27 seconds + 0.00 % in 7 seconds + 2.13 % in 17 seconds + 4.57 % in 27 seconds + 6.94 % in 37 seconds + 9.38 % in 47 seconds +11.34 % in 57 seconds + 0.00 % in 6 seconds + 0.92 % in 16 seconds + 2.15 % in 26 seconds + 3.47 % in 36 seconds + 4.65 % in 46 seconds + 5.81 % in 56 seconds + 7.10 % in 66 seconds + 8.23 % in 76 seconds + 9.38 % in 86 seconds +10.48 % in 96 seconds +11.58 % in 106 seconds + 16.67 % in 6 seconds + 16.67 % in 7 seconds + 16.67 % in 6 seconds + 16.67 % in 6 seconds + 16.67 % in 9 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 8 seconds + 0.00 % in 8 seconds + 0.42 % in 18 seconds + 1.04 % in 28 seconds + 1.79 % in 38 seconds + 2.44 % in 48 seconds + 3.08 % in 58 seconds + 3.70 % in 68 seconds + 4.31 % in 78 seconds + 4.82 % in 88 seconds + 5.50 % in 98 seconds + 6.00 % in 108 seconds + 6.53 % in 118 seconds + 7.12 % in 128 seconds + 7.62 % in 138 seconds + 8.06 % in 148 seconds + 8.55 % in 158 seconds + 9.02 % in 168 seconds + 9.51 % in 178 seconds + 9.93 % in 188 seconds + 10.00 % in 6 seconds + 10.00 % in 6 seconds + 10.00 % in 6 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 9 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 6 seconds + 10.00 % in 7 seconds + 0.00 % in 9 seconds + 0.09 % in 19 seconds + 0.52 % in 29 seconds + 0.88 % in 39 seconds + 1.22 % in 49 seconds + 1.60 % in 59 seconds + 1.92 % in 69 seconds + 2.29 % in 79 seconds + 2.59 % in 89 seconds + 2.84 % in 99 seconds + 3.14 % in 109 seconds + 3.40 % in 119 seconds + 3.74 % in 129 seconds + 3.96 % in 139 seconds + 4.24 % in 149 seconds + 4.58 % in 159 seconds + 4.79 % in 169 seconds + 5.05 % in 179 seconds + 5.27 % in 189 seconds + 5.50 % in 199 seconds + 5.77 % in 209 seconds + 5.99 % in 219 seconds + 6.17 % in 229 seconds + 6.41 % in 239 seconds + 6.66 % in 249 seconds + 6.84 % in 259 seconds + 7.02 % in 269 seconds + 7.20 % in 279 seconds + 7.38 % in 289 seconds + 7.56 % in 299 seconds + 7.77 % in 309 seconds + 7.95 % in 319 seconds + 8.12 % in 329 seconds + 8.33 % in 339 seconds + 8.54 % in 349 seconds + 8.72 % in 359 seconds + 8.91 % in 369 seconds + 9.07 % in 379 seconds + 9.27 % in 389 seconds + 9.44 % in 399 seconds + 9.55 % in 409 seconds + 9.61 % in 420 seconds + 5.56 % in 7 seconds +50.00 % in 17 seconds + 5.56 % in 7 seconds +55.56 % in 17 seconds + 5.56 % in 7 seconds +55.56 % in 17 seconds + 5.56 % in 7 seconds +50.00 % in 17 seconds + 5.56 % in 7 seconds +50.00 % in 17 seconds + 5.56 % in 7 seconds +55.56 % in 17 seconds + 5.56 % in 7 seconds +55.56 % in 17 seconds + 5.56 % in 7 seconds +50.00 % in 17 seconds + 5.56 % in 7 seconds +55.56 % in 17 seconds + 5.56 % in 7 seconds +55.56 % in 17 seconds + 5.56 % in 7 seconds +55.56 % in 17 seconds + 5.56 % in 7 seconds +50.00 % in 17 seconds + 0.00 % in 9 seconds + 0.03 % in 19 seconds + 0.14 % in 30 seconds + 0.30 % in 40 seconds + 0.60 % in 57 seconds + 0.82 % in 67 seconds + 1.05 % in 78 seconds + 1.26 % in 88 seconds + 1.47 % in 99 seconds + 1.53 % in 109 seconds + 1.83 % in 119 seconds + 1.95 % in 129 seconds + 2.17 % in 139 seconds + 2.34 % in 149 seconds + 2.46 % in 159 seconds + 2.57 % in 169 seconds + 2.68 % in 179 seconds + 2.84 % in 189 seconds + 2.93 % in 199 seconds + 3.09 % in 209 seconds + 3.22 % in 219 seconds + 3.39 % in 229 seconds + 3.55 % in 239 seconds + 3.63 % in 249 seconds + 3.75 % in 259 seconds + 3.85 % in 269 seconds + 4.00 % in 279 seconds + 4.16 % in 290 seconds + 4.31 % in 300 seconds + 4.47 % in 310 seconds + 4.57 % in 320 seconds + 4.69 % in 330 seconds + 4.78 % in 341 seconds + 4.86 % in 351 seconds + 5.00 % in 362 seconds + 5.12 % in 373 seconds + 5.26 % in 383 seconds + 5.43 % in 393 seconds + 5.53 % in 403 seconds + 5.61 % in 413 seconds + 5.70 % in 423 seconds + 5.77 % in 433 seconds + 5.90 % in 443 seconds + 5.99 % in 453 seconds + 6.09 % in 463 seconds + 6.18 % in 473 seconds + 6.23 % in 483 seconds + 6.36 % in 493 seconds + 6.44 % in 503 seconds + 6.52 % in 513 seconds + 6.60 % in 524 seconds + 6.69 % in 536 seconds + 6.79 % in 546 seconds + 6.88 % in 556 seconds + 6.96 % in 566 seconds + 7.05 % in 576 seconds + 7.12 % in 586 seconds + 7.21 % in 596 seconds + 7.28 % in 606 seconds + 7.34 % in 616 seconds + 7.43 % in 627 seconds + 7.52 % in 637 seconds + 7.61 % in 647 seconds + 7.70 % in 657 seconds + 7.78 % in 667 seconds + 7.84 % in 677 seconds + 7.92 % in 688 seconds + 7.96 % in 698 seconds + 8.00 % in 708 seconds + 8.04 % in 721 seconds + 2.94 % in 8 seconds +14.71 % in 21 seconds +32.35 % in 32 seconds +61.76 % in 42 seconds +91.18 % in 52 seconds + 2.94 % in 8 seconds +14.71 % in 21 seconds +32.35 % in 31 seconds +58.82 % in 41 seconds +88.24 % in 51 seconds + 2.94 % in 8 seconds +14.71 % in 21 seconds +32.35 % in 31 seconds +58.82 % in 41 seconds +88.24 % in 51 seconds + 2.94 % in 8 seconds +14.71 % in 21 seconds +32.35 % in 31 seconds +61.76 % in 42 seconds +91.18 % in 52 seconds + 2.94 % in 8 seconds +14.71 % in 21 seconds +32.35 % in 31 seconds +58.82 % in 41 seconds +88.24 % in 51 seconds + 2.94 % in 8 seconds +11.76 % in 18 seconds +23.53 % in 28 seconds +47.06 % in 38 seconds +76.47 % in 48 seconds + 2.94 % in 8 seconds +14.71 % in 21 seconds +32.35 % in 31 seconds +58.82 % in 41 seconds +88.24 % in 51 seconds + 2.94 % in 8 seconds +11.76 % in 18 seconds +23.53 % in 28 seconds +47.06 % in 38 seconds +79.41 % in 48 seconds + 2.94 % in 8 seconds 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seconds + 2.49 % in 340 seconds + 2.52 % in 350 seconds + 2.57 % in 360 seconds + 2.65 % in 370 seconds + 2.71 % in 380 seconds + 2.76 % in 390 seconds + 2.80 % in 400 seconds + 2.85 % in 410 seconds + 2.91 % in 420 seconds + 2.98 % in 430 seconds + 3.04 % in 440 seconds + 3.11 % in 450 seconds + 3.17 % in 460 seconds + 3.22 % in 471 seconds + 3.31 % in 481 seconds + 3.40 % in 491 seconds + 3.44 % in 502 seconds + 3.48 % in 512 seconds + 3.55 % in 523 seconds + 3.59 % in 534 seconds + 3.66 % in 544 seconds + 3.71 % in 555 seconds + 3.75 % in 565 seconds + 3.80 % in 575 seconds + 3.89 % in 585 seconds + 3.96 % in 596 seconds + 4.03 % in 606 seconds + 4.08 % in 617 seconds + 4.12 % in 627 seconds + 4.17 % in 640 seconds + 4.24 % in 651 seconds + 4.30 % in 661 seconds + 4.37 % in 671 seconds + 4.42 % in 682 seconds + 4.48 % in 692 seconds + 4.52 % in 702 seconds + 4.57 % in 714 seconds + 4.61 % in 724 seconds + 4.68 % in 734 seconds + 4.71 % in 744 seconds + 4.75 % in 755 seconds + 4.82 % 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seconds + 2.25 % in 16649 seconds + 2.26 % in 16659 seconds + 2.26 % in 16669 seconds + 2.26 % in 16679 seconds + 2.26 % in 16689 seconds + 2.26 % in 16699 seconds + 2.26 % in 16709 seconds + 2.26 % in 16719 seconds + 2.26 % in 16729 seconds + 2.26 % in 16739 seconds diff --git a/pyridine/cc-pvdz/pyridine.localized.nofci.out b/pyridine/cc-pvdz/pyridine.localized.nofci.out new file mode 100644 index 0000000..e2c518a --- /dev/null +++ b/pyridine/cc-pvdz/pyridine.localized.nofci.out @@ -0,0 +1,3165 @@ +Date: 05/12/2020 15:03:19 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : pyridine.localized + + +Task server running : tcp://172.28.0.40:41279 +* mo_num 109 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010876 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032058 s ] [ CPU TIME: 2.171461 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010876 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053097 s ] [ CPU TIME: 3.536146 s ] <<<<< .. + +* N_int 2 + MO map initialized: 17973010 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055995 s ] [ CPU TIME: 3.725128 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057857 s ] [ CPU TIME: 3.846430 s ] <<<<< .. + + AO map initialized : 22247785 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080973 s ] [ CPU TIME: 5.338439 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093057 s ] [ CPU TIME: 6.139063 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011532 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098903 s ] [ CPU TIME: 6.478614 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011578 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121121 s ] [ CPU TIME: 7.965050 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011757 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.171258 s ] [ CPU TIME: 11.486924 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011757 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172506 s ] [ CPU TIME: 11.575942 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013233 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.328727 s ] [ CPU TIME: 20.577912 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.346599 s ] [ CPU TIME: 21.773412 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013393 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.358648 s ] [ CPU TIME: 22.590760 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013405 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.371029 s ] [ CPU TIME: 23.440784 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 137.213602066040 MB + Number of AO integrals : 11653582 + cpu time : 411.929651000000 s + wall time : 6.63149213790894 s ( x 62.1171890780362 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.148781 GB ] [ VIRT MEM : 5.218880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.878886 s ] [ CPU TIME: 427.154277 s ] <<<<< .. + + Buffers : 44.88361 MB / core + 13.04348 % in 4.66967821121216 s 191.486778259277 MB + Molecular integrals provided: + Size of MO map 194.548511505127 MB + Number of MO integrals: 10182838 + cpu time : 404.181533000000 s + wall time : 6.88084697723389 s ( x 58.7400845182698 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.804100 GB ] [ VIRT MEM : 5.936237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.698840 s ] [ CPU TIME: 828.663067 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.804100 GB ] [ VIRT MEM : 5.936237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.716064 s ] [ CPU TIME: 829.881727 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.428963 GB ] [ VIRT MEM : 6.561729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.197731 s ] [ CPU TIME: 841.588085 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.428963 GB ] [ VIRT MEM : 6.561729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.198432 s ] [ CPU TIME: 841.588543 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.929039 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.562194 s ] [ CPU TIME: 844.943712 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.650383 s ] [ CPU TIME: 849.745432 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 9.062222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.651191 s ] [ CPU TIME: 849.803402 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.929256 GB ] [ VIRT MEM : 11.562714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.652251 s ] [ CPU TIME: 849.875435 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.654587 s ] [ CPU TIME: 850.040019 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.655383 s ] [ CPU TIME: 850.096926 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.672411 s ] [ CPU TIME: 851.303498 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.939709 GB ] [ VIRT MEM : 11.574455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.673186 s ] [ CPU TIME: 851.358882 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 5.100754 GB ] [ VIRT MEM : 13.468994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.325023 s ] [ CPU TIME: 890.636045 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 5.100754 GB ] [ VIRT MEM : 13.468994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.349819 s ] [ CPU TIME: 891.362963 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.103691 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.374160 s ] [ CPU TIME: 892.967751 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.103691 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.375280 s ] [ CPU TIME: 893.046516 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.103928 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.394151 s ] [ CPU TIME: 893.911167 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 5.103928 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.396197 s ] [ CPU TIME: 894.054685 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.408137 s ] [ CPU TIME: 894.892981 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.408948 s ] [ CPU TIME: 894.950191 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.422395 s ] [ CPU TIME: 895.889575 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.423175 s ] [ CPU TIME: 895.944634 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.423531 s ] [ CPU TIME: 895.969941 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219774047318 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.104099 GB ] [ VIRT MEM : 13.535213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.431973 s ] [ CPU TIME: 896.559562 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.405348 s ] [ CPU TIME: 912.093490 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.405994 s ] [ CPU TIME: 912.093973 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.791546 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.417325 s ] [ CPU TIME: 912.095102 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.792431 GB ] [ VIRT MEM : 18.225174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.433750 s ] [ CPU TIME: 912.132101 s ] <<<<< .. + +* Energy of state 1 -246.7147189407605 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 23.227398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.942063 s ] [ CPU TIME: 929.057962 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 23.227398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.942961 s ] [ CPU TIME: 929.122351 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.943982 s ] [ CPU TIME: 929.195419 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.944356 s ] [ CPU TIME: 929.222638 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 9.792534 GB ] [ VIRT MEM : 26.353382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.944746 s ] [ CPU TIME: 929.250324 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7147189407605 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 103 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 9.793991 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.245307 s ] [ CPU TIME: 947.261352 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 9.793648 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.009605 s ] [ CPU TIME: 960.179748 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.793648 GB ] [ VIRT MEM : 33.230938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.046355 s ] [ CPU TIME: 991.088696 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.793682 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.152824 s ] [ CPU TIME: 993.470958 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.7870142308307779E-03 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.71471894 +# PT2 -0.71182603 0.00000000 +# rPT2 -0.59228055 0.00000000 +# +# E+PT2 -247.42654497 0.00000000 +# E+rPT2 -247.30699949 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.714718940761 + Variance = 2.60336066484540 + PT norm = 0.449265268639654 + PT2 = -0.711826026067926 + rPT2 = -0.592280546128269 + E+PT2 = -247.426544966828 +/- 0.000000000000000E+000 + E+rPT2 = -247.306999486889 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 9.793682 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.154876 s ] [ CPU TIME: 993.616088 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.596123083592 + Vee = 288.721985976723 + Vecp = 0.000000000000000E+000 + T = 246.637440761377 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.212638 s ] [ CPU TIME: 997.656107 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.226337 s ] [ CPU TIME: 998.621068 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.793716 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.234141 s ] [ CPU TIME: 999.167118 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.793957 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.275213 s ] [ CPU TIME: 1046.708209 s ] <<<<< .. + +* Energy of state 1 -246.7459814980835 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.794132 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.894848 s ] [ CPU TIME: 1068.093683 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 9.794132 GB ] [ VIRT MEM : 33.230946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.895229 s ] [ CPU TIME: 1068.121681 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7459814980835 + +.. >>>>> [ RES MEM : 13.231544 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.598829 s ] [ CPU TIME: 1099.611993 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 13.231544 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.599113 s ] [ CPU TIME: 1099.612225 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6464452855288983E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -247.4170300295 0.00 2.4971535945 0.1874869713 0.4784 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.231720 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.990753 s ] [ CPU TIME: 1147.029415 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 13.231720 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.991047 s ] [ CPU TIME: 1147.029657 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5168144324304304E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.74598150 +# PT2 -0.67104853 0.00000000 +# rPT2 -0.56509970 0.00000000 +# +# E+PT2 -247.41703003 0.00000000 +# E+rPT2 -247.31108120 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.745981498083 + Variance = 2.49715359452625 + PT norm = 0.432997657385317 + PT2 = -0.671048531424469 + rPT2 = -0.565099700158543 + E+PT2 = -247.417030029508 +/- 0.000000000000000E+000 + E+rPT2 = -247.311081198242 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.640635935951 + Vee = 288.677638755429 + Vecp = 0.000000000000000E+000 + T = 246.695038277707 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5923 -247.39594147 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.231728 GB ] [ VIRT MEM : 36.669922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.289832 s ] [ CPU TIME: 1200.326026 s ] <<<<< .. + +* Energy of state 1 -246.7803139469607 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.876583 s ] [ CPU TIME: 1218.100523 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.876979 s ] [ CPU TIME: 1218.128805 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7803139469607 + +.. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.519256 s ] [ CPU TIME: 1247.183959 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.231903 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.519539 s ] [ CPU TIME: 1247.184191 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6518604978919029E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -247.4128765522 0.00 2.3864023369 0.1748917614 0.9000 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.748983 s ] [ CPU TIME: 1297.222352 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.749268 s ] [ CPU TIME: 1297.222588 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1079138413991778 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.78031395 +# PT2 -0.63256261 0.00000000 +# rPT2 -0.53840075 0.00000000 +# +# E+PT2 -247.41287655 0.00000000 +# E+rPT2 -247.31871470 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.780313946961 + Variance = 2.38640233689894 + PT norm = 0.418200623389914 + PT2 = -0.632562605237659 + rPT2 = -0.538400749769408 + E+PT2 = -247.412876552198 +/- 0.000000000000000E+000 + E+rPT2 = -247.318714696730 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.684107632441 + Vee = 288.630939786001 + Vecp = 0.000000000000000E+000 + T = 246.750876494747 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5651 -247.47264889 + -0.5923 -247.43505664 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.231930 GB ] [ VIRT MEM : 36.669960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.055524 s ] [ CPU TIME: 1351.200732 s ] <<<<< .. + +* Energy of state 1 -246.8087822744137 +* S^2 of state 1 0.000000000000000 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.654727 s ] [ CPU TIME: 1373.188948 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.655063 s ] [ CPU TIME: 1373.213027 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8087822744137 + +.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.266984 s ] [ CPU TIME: 1401.867630 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.232044 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.267281 s ] [ CPU TIME: 1401.867877 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6626909226179123E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -247.4107470773 0.00 2.2950212164 0.1650658625 0.5350 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.232254 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.671760 s ] [ CPU TIME: 1453.728958 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.232254 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.672048 s ] [ CPU TIME: 1453.729196 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1533691551171734 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.80878227 +# PT2 -0.60196480 0.00000000 +# rPT2 -0.51667878 0.00000000 +# +# E+PT2 -247.41074708 0.00000000 +# E+rPT2 -247.32546105 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.808782274414 + Variance = 2.29502121642070 + PT norm = 0.406282983282157 + PT2 = -0.601964802931269 + rPT2 = -0.516678775255821 + E+PT2 = -247.410747077345 +/- 0.000000000000000E+000 + E+rPT2 = -247.325461049670 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.681132208461 + Vee = 288.573782432776 + Vecp = 0.000000000000000E+000 + T = 246.776590096540 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5384 -247.48592977 + -0.5651 -247.47857874 + -0.5923 -247.45224788 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.233929 GB ] [ VIRT MEM : 36.670002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.923126 s ] [ CPU TIME: 1518.589479 s ] <<<<< .. + +* Energy of state 1 -246.8394840129949 +* S^2 of state 1 0.5951895071286510E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 34 +* Number of unique alpha determinants 35 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.575034 s ] [ CPU TIME: 1547.373499 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.575417 s ] [ CPU TIME: 1547.401179 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8394840129949 + +.. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.238395 s ] [ CPU TIME: 1583.375169 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.234043 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.238691 s ] [ CPU TIME: 1583.375413 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6843517720699310E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -247.4126702351 0.00 2.2214251034 0.1547836219 0.6768 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.234100 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.713966 s ] [ CPU TIME: 1659.460850 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.234100 GB ] [ VIRT MEM : 36.670063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.714252 s ] [ CPU TIME: 1659.461088 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2002703929759493 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.83948401 +# PT2 -0.57318622 0.00000000 +# rPT2 -0.49635812 0.00000000 +# +# E+PT2 -247.41267024 0.00000000 +# E+rPT2 -247.33584213 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 5.951895071286510E-003 + E = -246.839484012995 + Variance = 2.22142510337836 + PT norm = 0.393425497241903 + PT2 = -0.573186222121855 + rPT2 = -0.496358115288025 + E+PT2 = -247.412670235117 +/- 0.000000000000000E+000 + E+rPT2 = -247.335842128283 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.662861125468 + Vee = 288.503248157051 + Vecp = 0.000000000000000E+000 + T = 246.798151550690 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5167 -247.58941325 + -0.5384 -247.53677425 + -0.5651 -247.50936424 + -0.5923 -247.48002217 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.234879 GB ] [ VIRT MEM : 36.681946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.963112 s ] [ CPU TIME: 1736.617869 s ] <<<<< .. + +* Energy of state 1 -246.8793574554087 +* S^2 of state 1 0.8524197507572608E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 46 +* Number of unique alpha determinants 45 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.586978 s ] [ CPU TIME: 1764.950997 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.587359 s ] [ CPU TIME: 1764.978891 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8793574554087 + +.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.237919 s ] [ CPU TIME: 1801.256098 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.235130 GB ] [ VIRT MEM : 36.682129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.238204 s ] [ CPU TIME: 1801.256330 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7276734709739685E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 70 -247.4009932301 0.752E-02 2.0960051102 0.1367929874 1.0783 + 76 -247.4128857630 0.00 2.1214222205 0.1408750353 1.1571 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.236851 GB ] [ VIRT MEM : 36.689941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.330430 s ] [ CPU TIME: 1915.162895 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.236851 GB ] [ VIRT MEM : 36.689941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.330731 s ] [ CPU TIME: 1915.163146 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2598405673851218 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.87935746 +# PT2 -0.53352831 0.00000000 +# rPT2 -0.46764833 0.00000000 +# +# E+PT2 -247.41288576 0.00000000 +# E+rPT2 -247.34700579 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 8.524197507572608E-003 + E = -246.879357455409 + Variance = 2.12142222053910 + PT norm = 0.375333232335858 + PT2 = -0.533528307640734 + rPT2 = -0.467648332319287 + E+PT2 = -247.412885763049 +/- 0.000000000000000E+000 + E+rPT2 = -247.347005787728 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.683217618512 + Vee = 288.442606246377 + Vecp = 0.000000000000000E+000 + T = 246.839276511995 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4964 -247.52884857 + -0.5167 -247.55133069 + -0.5384 -247.53837052 + -0.5651 -247.52137816 + -0.5923 -247.49807945 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.237614 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.620432 s ] [ CPU TIME: 1981.650125 s ] <<<<< .. + +* Energy of state 1 -246.9191428762994 +* S^2 of state 1 0.9392805569886947E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 92 +* Number of unique alpha determinants 92 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.236608 s ] [ CPU TIME: 2009.840069 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.237003 s ] [ CPU TIME: 2009.868691 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9191428762994 + +.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.890183 s ] [ CPU TIME: 2046.159986 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.237671 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.890468 s ] [ CPU TIME: 2046.160219 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.8143168687820435E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 17 -247.3957548737 0.193E-01 1.9838951103 0.1217485800 1.0000 + 154 -247.4117746315 0.00 2.0045871902 0.1274081873 1.8711 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.238289 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.538218 s ] [ CPU TIME: 2213.265950 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.238289 GB ] [ VIRT MEM : 36.690010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.538516 s ] [ CPU TIME: 2213.266197 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3182283282708769 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.91914288 +# PT2 -0.49263176 0.00000000 +# rPT2 -0.43695953 0.00000000 +# +# E+PT2 -247.41177463 0.00000000 +# E+rPT2 -247.35610241 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 9.392805569886947E-003 + E = -246.919142876299 + Variance = 2.00458719020662 + PT norm = 0.356942834754954 + PT2 = -0.492631755211012 + rPT2 = -0.436959533173405 + E+PT2 = -247.411774631510 +/- 0.000000000000000E+000 + E+rPT2 = -247.356102409473 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.698101640664 + Vee = 288.383470288247 + Vecp = 0.000000000000000E+000 + T = 246.873511071386 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4676 -247.48562379 + -0.4964 -247.50536275 + -0.5167 -247.52380624 + -0.5384 -247.52348887 + -0.5651 -247.51665343 + -0.5923 -247.50188462 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.247181 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.922573 s ] [ CPU TIME: 2283.564966 s ] <<<<< .. + +* Energy of state 1 -246.9670998515947 +* S^2 of state 1 0.1714976097041446E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 143 +* Number of unique alpha determinants 143 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.548879 s ] [ CPU TIME: 2313.477464 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.549278 s ] [ CPU TIME: 2313.506351 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9670998515947 + +.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.217197 s ] [ CPU TIME: 2349.893042 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.247372 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.217489 s ] [ CPU TIME: 2349.893283 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9876036643981933E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.3123829412 0.113 1.6334035520 0.0827626487 1.1145 + 198 -247.4068680020 0.308E-02 1.8166658980 0.1122747976 2.1241 + 313 -247.4112722610 0.00 1.8566816863 0.1125168058 3.0156 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.247734 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180.086569 s ] [ CPU TIME: 2600.870216 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.247734 GB ] [ VIRT MEM : 36.690170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180.086873 s ] [ CPU TIME: 2600.870471 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3868682475665584 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.96709985 +# PT2 -0.44417241 0.00000000 +# rPT2 -0.39925007 0.00000000 +# +# E+PT2 -247.41127226 0.00000000 +# E+rPT2 -247.36634992 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.714976097041446E-002 + E = -246.967099851595 + Variance = 1.85668168633089 + PT norm = 0.335435248361839 + PT2 = -0.444172409429614 + rPT2 = -0.399250067141969 + E+PT2 = -247.411272261024 +/- 0.000000000000000E+000 + E+rPT2 = -247.366349918737 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.704412441018 + Vee = 288.309512872512 + Vecp = 0.000000000000000E+000 + T = 246.905822312180 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4370 -247.47484572 + -0.4676 -247.47922255 + -0.4964 -247.49126493 + -0.5167 -247.50475345 + -0.5384 -247.50835351 + -0.5651 -247.50704712 + -0.5923 -247.49887677 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.259659 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.300054 s ] [ CPU TIME: 2690.282031 s ] <<<<< .. + +* Energy of state 1 -247.0238650279586 +* S^2 of state 1 0.1332663193509388E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 231 +* Number of unique alpha determinants 231 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.894871 s ] [ CPU TIME: 2723.689808 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.895258 s ] [ CPU TIME: 2723.717789 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.0238650279586 + +.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.899956 s ] [ CPU TIME: 2766.406070 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.259666 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.900246 s ] [ CPU TIME: 2766.406308 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1334177255630493E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.3223379766 0.952E-01 1.4133550440 0.0706351698 1.6078 + 218 -247.4135648886 0.471E-02 1.6723819546 0.0963774684 2.6419 + 353 -247.4139093540 0.386E-02 1.6942932740 0.0958375382 3.6421 + 482 -247.4142674193 0.324E-02 1.7088861072 0.0955818225 4.6615 + 625 -247.4147360539 0.279E-02 1.7120390953 0.0956619805 5.6632 + 628 -247.4137723050 0.00 1.6968234124 0.0958091998 5.7130 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.261715 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.225483 s ] [ CPU TIME: 3206.164781 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.261715 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.225775 s ] [ CPU TIME: 3206.165031 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4645322461750859 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.02386503 +# PT2 -0.38990728 0.00000000 +# rPT2 -0.35581676 0.00000000 +# +# E+PT2 -247.41377230 0.00000000 +# E+rPT2 -247.37968179 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.332663193509388E-002 + E = -247.023865027959 + Variance = 1.69682341239086 + PT norm = 0.309530612066970 + PT2 = -0.389907277030425 + rPT2 = -0.355816758153935 + E+PT2 = -247.413772304989 +/- 0.000000000000000E+000 + E+rPT2 = -247.379681786113 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.706540120723 + Vee = 288.226604727203 + Vecp = 0.000000000000000E+000 + T = 246.934092960830 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3993 -247.48889985 + -0.4370 -247.48300551 + -0.4676 -247.48275547 + -0.4964 -247.48857929 + -0.5167 -247.49707482 + -0.5384 -247.50051336 + -0.5651 -247.50090054 + =========== =================== + +* Number of unique alpha determinants 348 +* Number of unique beta determinants 348 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.279844 s ] [ CPU TIME: 3285.397811 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.292253 s ] [ CPU TIME: 3286.264153 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.293389 s ] [ CPU TIME: 3286.345588 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.297034 s ] [ CPU TIME: 3286.604266 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.261955 GB ] [ VIRT MEM : 36.827057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.297348 s ] [ CPU TIME: 3286.627865 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2850163727998734E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.0242702150 0.013455 0.158E-01 + 2 -247.0842644265 0.016670 0.215E-03 + 3 -247.0851038525 0.016940 0.151E-04 + 4 -247.0851527970 0.017036 0.266E-05 + 5 -247.0851557701 0.017026 0.247E-06 + 6 -247.0851562491 0.017036 0.959E-08 + 7 -247.0851562850 0.017034 0.429E-09 + 8 -247.0851562868 0.017033 0.203E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.263012 GB ] [ VIRT MEM : 36.856777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.369229 s ] [ CPU TIME: 3291.742986 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.263012 GB ] [ VIRT MEM : 36.856777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.369586 s ] [ CPU TIME: 3291.769919 s ] <<<<< .. + +* Energy of state 1 -247.0851562867512 +* S^2 of state 1 0.1703338360605804E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 215.540900 s ] [ CPU TIME: 3339.147605 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 215.541286 s ] [ CPU TIME: 3339.175794 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 53 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.0851562867512 + +.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.579592 s ] [ CPU TIME: 3381.933983 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.260063 GB ] [ VIRT MEM : 36.853714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.579922 s ] [ CPU TIME: 3381.934260 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 53 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2027479410171509E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.4211019744 0.515E-03 1.5316878321 0.0794583224 2.7025 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.263485 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.597602 s ] [ CPU TIME: 3654.593133 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.263485 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.597909 s ] [ CPU TIME: 3654.593390 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 53 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5430571735686348 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.08515629 +# PT2 -0.33604144 0.00034967 +# rPT2 -0.31130398 0.00032393 +# +# E+PT2 -247.42119773 0.00034967 +# E+rPT2 -247.39646027 0.00032393 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.703338360605804E-002 + E = -247.085156286751 + Variance = 1.53288791707816 + PT norm = 0.281893626518133 + PT2 = -0.336041443985052 + rPT2 = -0.311303979377852 + E+PT2 = -247.421197730736 +/- 3.496709710835636E-004 + E+rPT2 = -247.396460266129 +/- 3.239301780171892E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.719369235494 + Vee = 288.145711792676 + Vecp = 0.000000000000000E+000 + T = 246.966523751335 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3558 -247.51380202 + -0.3993 -247.50258032 + -0.4370 -247.49510189 + -0.4676 -247.49214628 + -0.4964 -247.49392255 + -0.5167 -247.49859091 + -0.5384 -247.50066509 + =========== =================== + +* Number of unique alpha determinants 648 +* Number of unique beta determinants 648 + +.. >>>>> [ RES MEM : 13.263828 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.969024 s ] [ CPU TIME: 3720.543712 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5433950573205948E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.0852576139 0.017061 0.162E-01 + 2 -247.1465840332 0.020779 0.207E-03 + 3 -247.1473732653 0.021220 0.135E-04 + 4 -247.1474132538 0.021274 0.358E-05 + 5 -247.1474179247 0.021218 0.471E-06 + 6 -247.1474187860 0.021228 0.194E-07 + 7 -247.1474188688 0.021230 0.136E-08 + 8 -247.1474188743 0.021230 0.849E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.267387 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.013930 s ] [ CPU TIME: 3723.722661 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.267387 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.014327 s ] [ CPU TIME: 3723.751125 s ] <<<<< .. + +* Energy of state 1 -247.1474188742779 +* S^2 of state 1 0.2122996961277945E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.645260 s ] [ CPU TIME: 3754.060181 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.645664 s ] [ CPU TIME: 3754.088407 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.1474188742779 + +.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.316837 s ] [ CPU TIME: 3790.088587 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.267445 GB ] [ VIRT MEM : 36.869339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.317129 s ] [ CPU TIME: 3790.088826 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3413818478584289E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.4315572259 0.890E-03 1.3780854871 0.0638885439 4.6303 + 7 -247.4315360917 0.277E-03 1.3754815048 0.0639285801 5.6473 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.283363 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256.470231 s ] [ CPU TIME: 4269.694068 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.283363 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256.470559 s ] [ CPU TIME: 4269.694345 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 68 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6179951268519069 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.14741887 +# PT2 -0.28426374 0.00027813 +# rPT2 -0.26717939 0.00026141 +# +# E+PT2 -247.43168261 0.00027813 +# E+rPT2 -247.41459826 0.00026141 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 2.122996961277945E-002 + E = -247.147418874278 + Variance = 1.37690585931269 + PT norm = 0.252870283742998 + PT2 = -0.284263738321883 + rPT2 = -0.267179385255389 + E+PT2 = -247.431682612600 +/- 2.781263239417573E-004 + E+rPT2 = -247.414598259533 +/- 2.614108316902389E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.730037895009 + Vee = 288.062836059769 + Vecp = 0.000000000000000E+000 + T = 246.997805556231 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3113 -247.52442585 + -0.3558 -247.51958706 + -0.3993 -247.51148838 + -0.4370 -247.50475275 + -0.4676 -247.50105609 + -0.4964 -247.50083999 + -0.5167 -247.50318288 + =========== =================== + +* Number of unique alpha determinants 1134 +* Number of unique beta determinants 1133 + +.. >>>>> [ RES MEM : 13.283848 GB ] [ VIRT MEM : 36.888889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.818822 s ] [ CPU TIME: 4336.714382 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1026475057005882E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.1474403657 0.021225 0.155E-01 + 2 -247.2097453049 0.018593 0.322E-03 + 3 -247.2110438410 0.019358 0.318E-04 + 4 -247.2111151575 0.019333 0.680E-05 + 5 -247.2111230530 0.019423 0.372E-06 + 6 -247.2111239824 0.019423 0.195E-07 + 7 -247.2111240700 0.019417 0.217E-08 + 8 -247.2111240799 0.019414 0.180E-09 + 9 -247.2111240806 0.019414 0.140E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.289505 GB ] [ VIRT MEM : 37.070309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.907359 s ] [ CPU TIME: 4342.977015 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.289505 GB ] [ VIRT MEM : 37.070309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.907774 s ] [ CPU TIME: 4343.006721 s ] <<<<< .. + +* Energy of state 1 -247.2111240806406 +* S^2 of state 1 0.1941409315843108E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.290073 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 263.650731 s ] [ CPU TIME: 4374.850182 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.290073 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 263.651130 s ] [ CPU TIME: 4374.879063 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 83 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.2111240806406 + +.. >>>>> [ RES MEM : 13.291115 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 266.318460 s ] [ CPU TIME: 4410.923210 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.291115 GB ] [ VIRT MEM : 37.070793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 266.318773 s ] [ CPU TIME: 4410.923468 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 83 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6186451911926270E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.4472128213 0.174E-03 1.2212418174 0.0502657749 8.4004 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.330330 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 284.817733 s ] [ CPU TIME: 5094.862363 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.330330 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 284.818033 s ] [ CPU TIME: 5094.862612 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 83 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6872791653455508 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.21112408 +# PT2 -0.23702131 0.00032070 +# rPT2 -0.22565878 0.00030533 +# +# E+PT2 -247.44814539 0.00032070 +# E+rPT2 -247.43678286 0.00030533 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.941409315843108E-002 + E = -247.211124080641 + Variance = 1.23080037216105 + PT norm = 0.224394161237860 + PT2 = -0.237021312838892 + rPT2 = -0.225658775288849 + E+PT2 = -247.448145393479 +/- 3.207004480273665E-004 + E+rPT2 = -247.436782855929 +/- 3.053264260063879E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.733351443787 + Vee = 287.974838473303 + Vecp = 0.000000000000000E+000 + T = 247.025411485111 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2672 -247.55735307 + -0.3113 -247.54197923 + -0.3558 -247.53312059 + -0.3993 -247.52443588 + -0.4370 -247.51734127 + -0.4676 -247.51284201 + -0.4964 -247.51115565 + =========== =================== + +* Number of unique alpha determinants 2055 +* Number of unique beta determinants 2054 + +.. >>>>> [ RES MEM : 13.333485 GB ] [ VIRT MEM : 37.098293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 290.194428 s ] [ CPU TIME: 5164.116872 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1977568864822388E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.2111287144 0.019416 0.153E-01 + 2 -247.2721618705 0.014844 0.359E-03 + 3 -247.2736550174 0.015592 0.237E-04 + 4 -247.2737551349 0.015786 0.241E-05 + 5 -247.2737650512 0.015891 0.218E-06 + 6 -247.2737659205 0.015913 0.169E-07 + 7 -247.2737659924 0.015916 0.156E-08 + 8 -247.2737659992 0.015915 0.146E-09 + 9 -247.2737659999 0.015914 0.149E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.349277 GB ] [ VIRT MEM : 37.328926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 290.397319 s ] [ CPU TIME: 5178.670728 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.344826 GB ] [ VIRT MEM : 37.322037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 290.398331 s ] [ CPU TIME: 5178.743837 s ] <<<<< .. + +* Energy of state 1 -247.2737659998685 +* S^2 of state 1 0.1591422183436729E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.340714 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 292.230036 s ] [ CPU TIME: 5215.599311 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.340714 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 292.230449 s ] [ CPU TIME: 5215.629642 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -247.2737659998685 + +.. >>>>> [ RES MEM : 13.340698 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294.892195 s ] [ CPU TIME: 5252.215467 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.340698 GB ] [ VIRT MEM : 37.317924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294.892504 s ] [ CPU TIME: 5252.215725 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 +* Number of tasks 10576 +* Number of fragmented tasks 336 +* Number of threads for PT2 72 +* Memory (Gb) 0.1173535466194153 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.4660660838 0.152E-02 1.0939842161 0.0374599763 8.6878 + 6 -247.4663475382 0.719E-03 1.0969988527 0.0374841037 9.8204 + 8 -247.4664487551 0.469E-03 1.0984373288 0.0374865541 11.7350 + 9 -247.4662064520 0.501E-03 1.0965696859 0.0374527407 12.7955 + 12 -247.4662104022 0.409E-03 1.0965465563 0.0374543308 14.6767 + 14 -247.4663423371 0.401E-03 1.0975054226 0.0374725292 16.0666 + 18 -247.4663917075 0.420E-03 1.0973846690 0.0374877357 17.6786 + 20 -247.4663376395 0.381E-03 1.0971702955 0.0374772571 19.2141 + 24 -247.4662226343 0.357E-03 1.0964849204 0.0374587845 21.1074 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.479927 GB ] [ VIRT MEM : 37.447212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.767513 s ] [ CPU TIME: 6793.559218 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.479927 GB ] [ VIRT MEM : 37.447212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.767838 s ] [ CPU TIME: 6793.559492 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 99 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7506914738796946 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.27376600 +# PT2 -0.19245663 0.00035682 +# rPT2 -0.18550774 0.00034394 +# +# E+PT2 -247.46622263 0.00035682 +# E+rPT2 -247.45927374 0.00034394 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.591422183436729E-002 + E = -247.273765999868 + Variance = 1.09648492038905 + PT norm = 0.193542720183389 + PT2 = -0.192456634439618 + rPT2 = -0.185507739978024 + E+PT2 = -247.466222634308 +/- 3.568243613983714E-004 + E+rPT2 = -247.459273739846 +/- 3.439407586277896E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.817910372597 + Vee = 287.948843173831 + Vecp = 0.000000000000000E+000 + T = 247.073323794165 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2257 -247.56318720 + -0.2672 -247.56055671 + -0.3113 -247.55099084 + -0.3558 -247.54305093 + -0.3993 -247.53512545 + -0.4370 -247.52838749 + -0.4676 -247.52371520 + =========== =================== + +* Number of unique alpha determinants 3970 +* Number of unique beta determinants 3970 + +.. >>>>> [ RES MEM : 13.480038 GB ] [ VIRT MEM : 37.443306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.163338 s ] [ CPU TIME: 6867.432459 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3901321813464165E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.2737747033 0.015920 0.120E-01 + 2 -247.3247042937 0.009744 0.365E-03 + 3 -247.3260107778 0.009925 0.627E-04 + 4 -247.3261239207 0.009892 0.124E-04 + 5 -247.3261460936 0.009956 0.123E-05 + 6 -247.3261507901 0.010008 0.135E-06 + 7 -247.3261514044 0.010035 0.138E-07 + 8 -247.3261514661 0.010043 0.125E-08 + 9 -247.3261514716 0.010045 0.118E-09 + 10 -247.3261514721 0.010046 0.132E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.507195 GB ] [ VIRT MEM : 37.738445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.745519 s ] [ CPU TIME: 6909.230053 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.497196 GB ] [ VIRT MEM : 37.724575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 330.747220 s ] [ CPU TIME: 6909.352439 s ] <<<<< .. + +* Energy of state 1 -247.3261514720882 +* S^2 of state 1 0.1004579105222923E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.494347 GB ] [ VIRT MEM : 37.719204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.902600 s ] [ CPU TIME: 6952.497869 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.494347 GB ] [ VIRT MEM : 37.719204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.903053 s ] [ CPU TIME: 6952.530513 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -247.3261514720882 + +.. >>>>> [ RES MEM : 13.494530 GB ] [ VIRT MEM : 37.716526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 335.564902 s ] [ CPU TIME: 6989.158048 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.494530 GB ] [ VIRT MEM : 37.716526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 335.565239 s ] [ CPU TIME: 6989.158331 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21208 +* Number of fragmented tasks 364 +* Number of threads for PT2 72 +* Memory (Gb) 0.2282939016819000 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.4813948524 0.914E-03 0.9689046585 0.0274122909 11.5941 + 6 -247.4818353315 0.605E-03 0.9730942386 0.0274517984 13.6929 + 7 -247.4822194377 0.726E-03 0.9757429047 0.0275079978 15.0709 + 8 -247.4822363520 0.703E-03 0.9759124132 0.0275089943 16.2296 + 9 -247.4822386608 0.617E-03 0.9765924291 0.0275002729 17.4765 + 12 -247.4824831060 0.586E-03 0.9789007500 0.0275293293 19.4676 + 14 -247.4823042543 0.489E-03 0.9778046720 0.0275002290 21.1317 + 17 -247.4822828662 0.402E-03 0.9781743280 0.0274881885 22.5497 + 18 -247.4822709527 0.356E-03 0.9782028910 0.0274844539 23.7105 + 19 -247.4822666926 0.337E-03 0.9779715910 0.0274869557 24.9886 + 20 -247.4823258146 0.325E-03 0.9783554549 0.0274959514 26.2045 + 23 -247.4822304798 0.292E-03 0.9775474359 0.0274840619 27.9045 + 24 -247.4823357694 0.325E-03 0.9783298294 0.0274985002 29.1717 + 27 -247.4822418780 0.303E-03 0.9775553286 0.0274858215 31.5333 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.750225 GB ] [ VIRT MEM : 37.943424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.580693 s ] [ CPU TIME: 9327.008160 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.750225 GB ] [ VIRT MEM : 37.943424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.581030 s ] [ CPU TIME: 9327.008448 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8009203724299421 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.32615147 +# PT2 -0.15603713 0.00029657 +# rPT2 -0.15186408 0.00028864 +# +# E+PT2 -247.48218860 0.00029657 +# E+rPT2 -247.47801555 0.00028864 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 1.004579105222923E-002 + E = -247.326151472088 + Variance = 0.977121893019811 + PT norm = 0.165767366266336 + PT2 = -0.156037126261965 + rPT2 = -0.151864080570203 + E+PT2 = -247.482188598350 +/- 2.965679097562683E-004 + E+rPT2 = -247.478015552658 +/- 2.886365188894215E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.867010131291 + Vee = 287.912616350853 + Vecp = 0.000000000000000E+000 + T = 247.106264903618 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1855 -247.56261420 + -0.2257 -247.56289670 + -0.2672 -247.56149046 + -0.3113 -247.55518971 + -0.3558 -247.54888769 + -0.3993 -247.54222294 + -0.4370 -247.53628333 + =========== =================== + +* Number of unique alpha determinants 7693 +* Number of unique beta determinants 7693 + +.. >>>>> [ RES MEM : 13.752277 GB ] [ VIRT MEM : 37.939518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 382.259750 s ] [ CPU TIME: 9419.192240 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7717218250036240E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.3261517551 0.010045 0.814E-02 + 2 -247.3625667728 0.006454 0.285E-03 + 3 -247.3634830942 0.006466 0.583E-04 + 4 -247.3635728874 0.006377 0.807E-05 + 5 -247.3635915965 0.006326 0.667E-06 + 6 -247.3635947453 0.006297 0.967E-07 + 7 -247.3635952191 0.006287 0.154E-07 + 8 -247.3635952952 0.006284 0.223E-08 + 9 -247.3635953060 0.006284 0.302E-09 + 10 -247.3635953074 0.006284 0.394E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.795368 GB ] [ VIRT MEM : 37.984383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.942865 s ] [ CPU TIME: 9540.075272 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.775337 GB ] [ VIRT MEM : 37.956543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.945907 s ] [ CPU TIME: 9540.294178 s ] <<<<< .. + +* Energy of state 1 -247.3635953073737 +* S^2 of state 1 0.6284173337670062E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.763344 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.048708 s ] [ CPU TIME: 9593.077849 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.763344 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.049191 s ] [ CPU TIME: 9593.112992 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -247.3635953073737 + +.. >>>>> [ RES MEM : 13.764164 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 389.721534 s ] [ CPU TIME: 9630.029744 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.764164 GB ] [ VIRT MEM : 37.941807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 389.721934 s ] [ CPU TIME: 9630.030088 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 48292 +* Number of fragmented tasks 6114 +* Number of threads for PT2 72 +* Memory (Gb) 0.4501745522022247 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.4962128904 0.196E-02 0.8983026092 0.0212551669 15.1277 + 5 -247.4962319591 0.103E-02 0.9027723699 0.0211892207 17.1188 + 6 -247.4962346906 0.758E-03 0.9015463888 0.0212110457 19.3558 + 7 -247.4958220829 0.675E-03 0.8980438199 0.0211645132 20.8510 + 9 -247.4956608257 0.669E-03 0.8961286373 0.0211556692 24.0527 + 11 -247.4951632116 0.650E-03 0.8907648579 0.0211174072 25.3328 + 12 -247.4950837958 0.654E-03 0.8895195468 0.0211174182 27.8531 + 14 -247.4953055908 0.617E-03 0.8907743771 0.0211531731 30.1788 + 17 -247.4951423345 0.584E-03 0.8890851321 0.0211402319 31.8298 + 18 -247.4951709471 0.551E-03 0.8895351402 0.0211396063 33.7207 + 19 -247.4952757137 0.531E-03 0.8909295586 0.0211442386 35.1606 + 20 -247.4953586437 0.569E-03 0.8919580133 0.0211479315 36.5622 + 22 -247.4953052207 0.519E-03 0.8915003982 0.0211400520 37.8891 + 24 -247.4954441521 0.477E-03 0.8925042589 0.0211613750 39.7667 + 26 -247.4955536714 0.412E-03 0.8932607606 0.0211764564 40.9330 + 27 -247.4954920571 0.401E-03 0.8926961671 0.0211698648 43.1463 + 29 -247.4954310036 0.375E-03 0.8921931467 0.0211632916 46.0119 + 30 -247.4954826608 0.366E-03 0.8928123245 0.0211661244 48.0546 + 32 -247.4954926537 0.326E-03 0.8928544922 0.0211681143 49.2867 + 34 -247.4955147547 0.297E-03 0.8930549797 0.0211705546 52.7418 + 38 -247.4954946751 0.267E-03 0.8928872878 0.0211681774 54.6699 + 40 -247.4954043840 0.237E-03 0.8917772310 0.0211637778 55.7697 + 41 -247.4953996890 0.231E-03 0.8916698792 0.0211639888 57.9639 + 42 -247.4953956068 0.213E-03 0.8916126957 0.0211635960 59.1965 + 43 -247.4953669699 0.210E-03 0.8915355478 0.0211574502 60.3967 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.061119 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 458.796492 s ] [ CPU TIME: 13976.206421 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 14.061119 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 458.796891 s ] [ CPU TIME: 13976.206767 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8340200273350019 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.36359531 +# PT2 -0.13177166 0.00020979 +# rPT2 -0.12904147 0.00020544 +# +# E+PT2 -247.49536697 0.00020979 +# E+rPT2 -247.49263678 0.00020544 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.284173337670062E-003 + E = -247.363595307374 + Variance = 0.891535547770295 + PT norm = 0.145456007826781 + PT2 = -0.131771662542176 + rPT2 = -0.129041473981023 + E+PT2 = -247.495366969916 +/- 2.097877103203023E-004 + E+rPT2 = -247.492636781355 +/- 2.054411004655187E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.851481419208 + Vee = 287.851480763171 + Vecp = 0.000000000000000E+000 + T = 247.114427943932 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1519 -247.57530678 + -0.1855 -247.56810703 + -0.2257 -247.56600688 + -0.2672 -247.56409642 + -0.3113 -247.55894972 + -0.3558 -247.55354708 + -0.3993 -247.54774097 + =========== =================== + +* Number of unique alpha determinants 14948 +* Number of unique beta determinants 14955 + +.. >>>>> [ RES MEM : 14.064735 GB ] [ VIRT MEM : 38.180424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 464.612501 s ] [ CPU TIME: 14079.339458 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1529465466737747 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.3635968773 0.006285 0.542E-02 + 2 -247.3896087117 0.004031 0.256E-03 + 3 -247.3903230092 0.004071 0.547E-04 + 4 -247.3904015182 0.004033 0.483E-05 + 5 -247.3904148885 0.003994 0.400E-06 + 6 -247.3904168851 0.003972 0.722E-07 + 7 -247.3904172551 0.003963 0.139E-07 + 8 -247.3904173243 0.003960 0.223E-08 + 9 -247.3904173350 0.003959 0.344E-09 + 10 -247.3904173366 0.003959 0.512E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.145748 GB ] [ VIRT MEM : 38.279152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 469.631169 s ] [ CPU TIME: 14439.771076 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.105644 GB ] [ VIRT MEM : 38.223480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 469.636783 s ] [ CPU TIME: 14440.174786 s ] <<<<< .. + +* Energy of state 1 -247.3904173365907 +* S^2 of state 1 0.3958797482665903E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.075977 GB ] [ VIRT MEM : 38.188282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 472.354667 s ] [ CPU TIME: 14508.356221 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 14.075977 GB ] [ VIRT MEM : 38.188282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 472.355264 s ] [ CPU TIME: 14508.400603 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -247.3904173365907 + +.. >>>>> [ RES MEM : 14.085346 GB ] [ VIRT MEM : 38.198071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 475.041450 s ] [ CPU TIME: 14546.275051 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 14.085346 GB ] [ VIRT MEM : 38.198071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 475.041947 s ] [ CPU TIME: 14546.275496 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 99840 +* Number of fragmented tasks 7625 +* Number of threads for PT2 72 +* Memory (Gb) 0.8939358532428742 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5061911667 0.144E-02 0.8339960365 0.0171231166 20.9953 + 4 -247.5068990417 0.124E-02 0.8409190863 0.0171934914 24.3714 + 5 -247.5055222572 0.158E-02 0.8286492789 0.0170383251 27.1012 + 6 -247.5061203274 0.131E-02 0.8333549604 0.0171189326 30.0209 + 7 -247.5061374072 0.119E-02 0.8328312779 0.0171302254 33.1718 + 8 -247.5060087051 0.103E-02 0.8312824139 0.0171238379 35.8841 + 9 -247.5063323867 0.106E-02 0.8350449671 0.0171481159 38.4053 + 11 -247.5062565166 0.905E-03 0.8342989609 0.0171399977 41.1416 + 12 -247.5064286002 0.842E-03 0.8351298330 0.0171731083 43.0623 + 13 -247.5062296689 0.819E-03 0.8328033925 0.0171593116 44.2127 + 14 -247.5061103297 0.767E-03 0.8313286276 0.0171521065 47.8369 + 15 -247.5061749913 0.716E-03 0.8322731113 0.0171538131 48.9325 + 17 -247.5062707413 0.653E-03 0.8328652694 0.0171691475 52.0203 + 19 -247.5058220613 0.715E-03 0.8299720024 0.0170994727 55.4623 + 20 -247.5057286825 0.684E-03 0.8290373894 0.0170908077 57.2652 + 23 -247.5054267212 0.644E-03 0.8276104853 0.0170348347 60.4293 + 25 -247.5054159967 0.589E-03 0.8277949669 0.0170285588 62.8243 + 26 -247.5053491428 0.570E-03 0.8271979214 0.0170218065 63.8673 + 27 -247.5054144245 0.552E-03 0.8275878744 0.0170321158 67.0022 + 29 -247.5055871216 0.464E-03 0.8292890225 0.0170493733 70.3607 + 30 -247.5057062087 0.464E-03 0.8304982386 0.0170616347 72.2694 + 31 -247.5056201075 0.457E-03 0.8296406675 0.0170532101 73.8897 + 33 -247.5055993874 0.456E-03 0.8294496721 0.0170504816 76.7343 + 34 -247.5055400790 0.446E-03 0.8289387669 0.0170434195 79.5444 + 36 -247.5056649846 0.400E-03 0.8296341563 0.0170640755 81.4553 + 38 -247.5057263496 0.383E-03 0.8297249358 0.0170786102 82.8974 + 39 -247.5056565280 0.370E-03 0.8291086476 0.0170709168 84.8007 + 41 -247.5057082222 0.369E-03 0.8295671867 0.0170768051 87.4985 + 42 -247.5056944070 0.338E-03 0.8294339012 0.0170749150 90.0671 + 43 -247.5057411798 0.333E-03 0.8297985534 0.0170811576 92.3103 + 46 -247.5057006438 0.278E-03 0.8290882968 0.0170824871 93.7409 + 47 -247.5056491335 0.277E-03 0.8286835440 0.0170754286 94.9420 + 48 -247.5056895831 0.274E-03 0.8290869354 0.0170791108 97.8592 + 50 -247.5056935954 0.273E-03 0.8292396668 0.0170769245 99.5119 + 51 -247.5056845621 0.268E-03 0.8291564691 0.0170757096 102.0023 + 54 -247.5057426200 0.251E-03 0.8297167072 0.0170817248 105.4233 + 58 -247.5058928307 0.235E-03 0.8312175340 0.0170962496 107.2673 + 62 -247.5058208372 0.206E-03 0.8306705010 0.0170863121 109.0383 + 63 -247.5058361102 0.203E-03 0.8307994115 0.0170881286 110.4852 + 65 -247.5058426584 0.197E-03 0.8308257866 0.0170889280 111.9420 + 67 -247.5058548746 0.193E-03 0.8307534131 0.0170931346 113.0420 + 69 -247.5058948894 0.187E-03 0.8310071949 0.0170990099 114.6577 + 73 -247.5058903706 0.182E-03 0.8310089268 0.0170976579 117.5316 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.925941 GB ] [ VIRT MEM : 38.936913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.536949 s ] [ CPU TIME: 22999.572382 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 14.925941 GB ] [ VIRT MEM : 38.936913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 601.537430 s ] [ CPU TIME: 22999.572806 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8560636292039216 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.39041734 +# PT2 -0.11547303 0.00018205 +# rPT2 -0.11353190 0.00017899 +# +# E+PT2 -247.50589037 0.00018205 +# E+rPT2 -247.50394924 0.00017899 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 3.958797482665903E-003 + E = -247.390417336591 + Variance = 0.831008926760812 + PT norm = 0.130758012695796 + PT2 = -0.115473034031480 + rPT2 = -0.113531904371598 + E+PT2 = -247.505890370622 +/- 1.820546835003276E-004 + E+rPT2 = -247.503949240962 +/- 1.789943001924240E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.843427797466 + Vee = 287.799576147489 + Vecp = 0.000000000000000E+000 + T = 247.131456908654 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1290 -247.58675780 + -0.1519 -247.58013307 + -0.1855 -247.57286125 + -0.2257 -247.56957121 + -0.2672 -247.56715073 + -0.3113 -247.56248062 + -0.3558 -247.55757874 + =========== =================== + +* Number of unique beta determinants 28897 +* Number of unique alpha determinants 28917 + +.. >>>>> [ RES MEM : 14.942226 GB ] [ VIRT MEM : 38.939880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 614.594701 s ] [ CPU TIME: 23197.806656 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3028350397944450 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.3904174688 0.003959 0.346E-02 + 2 -247.4083965855 0.002726 0.194E-03 + 3 -247.4089307978 0.002792 0.453E-04 + 4 -247.4089985708 0.002791 0.405E-05 + 5 -247.4090103486 0.002774 0.308E-06 + 6 -247.4090117935 0.002769 0.437E-07 + 7 -247.4090120035 0.002767 0.830E-08 + 8 -247.4090120452 0.002766 0.171E-08 + 9 -247.4090120539 0.002765 0.362E-09 + 10 -247.4090120558 0.002765 0.682E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.132584 GB ] [ VIRT MEM : 39.163548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 697.214721 s ] [ CPU TIME: 24482.225041 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.052147 GB ] [ VIRT MEM : 39.052700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 697.226218 s ] [ CPU TIME: 24483.051173 s ] <<<<< .. + +* Energy of state 1 -247.4090120557786 +* S^2 of state 1 0.2765129910089229E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.982086 GB ] [ VIRT MEM : 38.978966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 701.075936 s ] [ CPU TIME: 24572.109019 s ] <<<<< .. + +* Number of generators 163837 + +.. >>>>> [ RES MEM : 14.982086 GB ] [ VIRT MEM : 38.978966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 701.076731 s ] [ CPU TIME: 24572.166264 s ] <<<<< .. + +* Number of selectors 163837 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -247.4090120557786 + +.. >>>>> [ RES MEM : 15.005245 GB ] [ VIRT MEM : 38.998993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 703.798983 s ] [ CPU TIME: 24611.875697 s ] <<<<< .. + +* Number of generators 163837 + +.. >>>>> [ RES MEM : 15.005245 GB ] [ VIRT MEM : 38.998993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 703.799660 s ] [ CPU TIME: 24611.876315 s ] <<<<< .. + +* Number of selectors 163837 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 196682 +* Number of fragmented tasks 8903 +* Number of threads for PT2 72 +* Memory (Gb) 1.781458374075592 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5119930780 0.143E-02 0.7676662232 0.0144606417 42.1183 + 5 -247.5118179354 0.118E-02 0.7672843913 0.0144221891 46.9125 + 6 -247.5119252141 0.114E-02 0.7680488969 0.0144370923 51.6007 + 7 -247.5117791095 0.911E-03 0.7671837752 0.0144140065 55.2551 + 8 -247.5120890247 0.847E-03 0.7704723799 0.0144402954 59.8297 + 9 -247.5120690168 0.646E-03 0.7711158491 0.0144257018 64.3527 + 11 -247.5116411027 0.628E-03 0.7671027363 0.0143802815 70.6874 + 12 -247.5116243948 0.572E-03 0.7669709904 0.0143768784 73.3731 + 14 -247.5115183373 0.500E-03 0.7661244236 0.0143631195 74.9427 + 15 -247.5118437650 0.571E-03 0.7691130290 0.0143992357 83.2859 + 17 -247.5119337789 0.487E-03 0.7699772819 0.0144089926 85.0707 + 18 -247.5118946267 0.461E-03 0.7694557012 0.0144072404 89.6827 + 19 -247.5120970258 0.404E-03 0.7716104125 0.0144249194 94.5427 + 20 -247.5123097234 0.439E-03 0.7740479760 0.0144417548 95.9557 + 22 -247.5123146944 0.428E-03 0.7740390048 0.0144428271 100.0677 + 24 -247.5123752710 0.394E-03 0.7745272858 0.0144501412 102.8373 + 26 -247.5123644703 0.370E-03 0.7744233044 0.0144469108 104.8789 + 27 -247.5125238610 0.391E-03 0.7756148101 0.0144675075 110.8277 + 28 -247.5126970534 0.415E-03 0.7767559810 0.0144934247 114.4708 + 29 -247.5127728013 0.407E-03 0.7773622050 0.0145029148 119.7289 + 30 -247.5128012307 0.378E-03 0.7774574937 0.0145091517 125.1267 + 34 -247.5128881210 0.347E-03 0.7777006986 0.0145275799 128.4837 + 36 -247.5127413666 0.340E-03 0.7765215607 0.0145086229 132.7019 + 37 -247.5128427484 0.346E-03 0.7776051243 0.0145180426 133.9579 + 39 -247.5130912648 0.332E-03 0.7796756095 0.0145486730 135.1820 + 40 -247.5131328984 0.326E-03 0.7799616902 0.0145547179 141.2749 + 41 -247.5130924531 0.313E-03 0.7796470848 0.0145495013 146.8388 + 43 -247.5130447442 0.315E-03 0.7794996273 0.0145402860 148.7397 + 44 -247.5130414304 0.308E-03 0.7794978428 0.0145398594 151.8518 + 45 -247.5130044413 0.303E-03 0.7792362501 0.0145340778 153.9094 + 47 -247.5128764411 0.294E-03 0.7780746704 0.0145197459 158.5757 + 49 -247.5128745257 0.290E-03 0.7781786817 0.0145176042 160.9768 + 50 -247.5129010966 0.285E-03 0.7785700438 0.0145180942 162.6837 + 52 -247.5129058436 0.268E-03 0.7783155473 0.0145233173 163.8207 + 54 -247.5128986818 0.263E-03 0.7781434656 0.0145249222 170.4109 + 58 -247.5128907093 0.243E-03 0.7779937676 0.0145244433 173.7767 + 60 -247.5129629886 0.244E-03 0.7784938168 0.0145352343 175.3187 + 62 -247.5129803576 0.230E-03 0.7787313966 0.0145355556 177.5968 + 67 -247.5129675560 0.224E-03 0.7782926775 0.0145398270 181.0108 + 69 -247.5129905510 0.218E-03 0.7786918122 0.0145393789 183.7487 + 71 -247.5130819989 0.209E-03 0.7793794195 0.0145518387 188.6439 + 73 -247.5131107532 0.206E-03 0.7795438522 0.0145562761 191.3157 + 75 -247.5131461985 0.212E-03 0.7800668159 0.0145574180 194.8850 + 76 -247.5131355024 0.198E-03 0.7798379209 0.0145582025 196.3530 + 80 -247.5131299857 0.189E-03 0.7797110828 0.0145588571 200.2447 + 82 -247.5131264618 0.185E-03 0.7797661858 0.0145569177 201.8688 + 84 -247.5131341468 0.184E-03 0.7797750899 0.0145582781 204.6784 + 85 -247.5131405278 0.182E-03 0.7798661728 0.0145586461 205.9365 + 87 -247.5131771942 0.180E-03 0.7800979915 0.0145644335 210.1141 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.716667 GB ] [ VIRT MEM : 39.433807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 924.079580 s ] [ CPU TIME: 39770.251851 s ] <<<<< .. + +* Number of generators 163837 + +.. >>>>> [ RES MEM : 15.716667 GB ] [ VIRT MEM : 39.433807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 924.080256 s ] [ CPU TIME: 39770.252469 s ] <<<<< .. + +* Number of selectors 163837 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8710564000452694 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.40901206 +# PT2 -0.10420442 0.00018184 +# rPT2 -0.10270816 0.00017923 +# +# E+PT2 -247.51321648 0.00018184 +# E+rPT2 -247.51172021 0.00017923 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.765129910089229E-003 + E = -247.409012055779 + Variance = 0.780520198258036 + PT norm = 0.120698514707174 + PT2 = -0.104204421247571 + rPT2 = -0.102708155339342 + E+PT2 = -247.513216477026 +/- 1.818412945443429E-004 + E+rPT2 = -247.511720211118 +/- 1.792302447781479E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.839120967402 + Vee = 287.763180035132 + Vecp = 0.000000000000000E+000 + T = 247.144951471759 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1135 -247.58546010 + -0.1290 -247.58621321 + -0.1519 -247.58190240 + -0.1855 -247.57561026 + -0.2257 -247.57207403 + -0.2672 -247.56948418 + -0.3113 -247.56517390 + =========== =================== + +* Number of unique beta determinants 55327 +* Number of unique alpha determinants 55220 + +.. >>>>> [ RES MEM : 15.723621 GB ] [ VIRT MEM : 39.413292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 940.697048 s ] [ CPU TIME: 40214.966265 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5981394350528717 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.4090120676 0.002765 0.209E-02 + 2 -247.4207909651 0.002145 0.138E-03 + 3 -247.4211774702 0.002195 0.331E-04 + 4 -247.4212315494 0.002196 0.360E-05 + 5 -247.4212422495 0.002181 0.294E-06 + 6 -247.4212436206 0.002178 0.388E-07 + 7 -247.4212438012 0.002178 0.638E-08 + 8 -247.4212438324 0.002178 0.125E-08 + 9 -247.4212438388 0.002177 0.282E-09 + 10 -247.4212438403 0.002177 0.656E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.946690 GB ] [ VIRT MEM : 39.697502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1054.861198 s ] [ CPU TIME: 43790.150525 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.639107 GB ] [ VIRT MEM : 39.329815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1054.935557 s ] [ CPU TIME: 43795.491241 s ] <<<<< .. + +* Energy of state 1 -247.4212438403095 +* S^2 of state 1 0.2177092250358630E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.632278 GB ] [ VIRT MEM : 39.319557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1060.840639 s ] [ CPU TIME: 43905.841753 s ] <<<<< .. + +* Number of generators 327658 + +.. >>>>> [ RES MEM : 15.632278 GB ] [ VIRT MEM : 39.319557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1060.841805 s ] [ CPU TIME: 43905.926903 s ] <<<<< .. + +* Number of selectors 327658 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -247.4212438403095 + +.. >>>>> [ RES MEM : 15.633080 GB ] [ VIRT MEM : 39.312714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1063.625142 s ] [ CPU TIME: 43949.670858 s ] <<<<< .. + +* Number of generators 327658 + +.. >>>>> [ RES MEM : 15.633080 GB ] [ VIRT MEM : 39.312714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1063.626161 s ] [ CPU TIME: 43949.671816 s ] <<<<< .. + +* Number of selectors 327658 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 381146 +* Number of fragmented tasks 9907 +* Number of threads for PT2 72 +* Memory (Gb) 3.556503063663840 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5184308436 0.129E-02 0.7483158105 0.0130610609 79.8354 + 5 -247.5179342328 0.885E-03 0.7420984921 0.0130327523 91.0304 + 6 -247.5184231126 0.799E-03 0.7490106065 0.0130506683 104.7294 + 7 -247.5184523112 0.667E-03 0.7489795953 0.0130600344 106.1604 + 8 -247.5185415890 0.582E-03 0.7486367504 0.0130847240 111.0634 + 9 -247.5182047466 0.602E-03 0.7462626087 0.0130296527 124.2105 + 11 -247.5178777487 0.525E-03 0.7438625290 0.0129840265 127.8914 + 15 -247.5182755782 0.473E-03 0.7464893391 0.0130511299 144.9161 + 18 -247.5184045132 0.407E-03 0.7478227845 0.0130640245 151.6464 + 20 -247.5181549465 0.456E-03 0.7454810867 0.0130353952 164.7292 + 23 -247.5183032526 0.498E-03 0.7469320160 0.0130496281 171.5670 + 24 -247.5184756724 0.507E-03 0.7487937434 0.0130647717 179.5575 + 27 -247.5186412091 0.466E-03 0.7496653310 0.0130931382 192.9854 + 28 -247.5185792801 0.453E-03 0.7495767071 0.0130788168 197.5244 + 29 -247.5185472138 0.438E-03 0.7492067015 0.0130760434 211.5104 + 33 -247.5184106410 0.407E-03 0.7479686229 0.0130616101 216.3060 + 34 -247.5183711318 0.378E-03 0.7480412477 0.0130496830 223.1585 + 35 -247.5184685049 0.380E-03 0.7488939090 0.0130611527 226.4374 + 37 -247.5185605171 0.389E-03 0.7495652529 0.0130744384 231.2254 + 39 -247.5186382908 0.373E-03 0.7501820278 0.0130840629 235.2164 + 41 -247.5186041802 0.345E-03 0.7495584477 0.0130854100 246.2724 + 42 -247.5185311429 0.345E-03 0.7488254635 0.0130778756 255.5794 + 43 -247.5185344438 0.337E-03 0.7486306280 0.0130815014 256.7064 + 47 -247.5184444852 0.268E-03 0.7477181510 0.0130711521 259.6784 + 50 -247.5183743554 0.224E-03 0.7467470572 0.0130706641 264.5195 + 52 -247.5184184289 0.231E-03 0.7474619447 0.0130699701 283.0184 + 56 -247.5182761675 0.244E-03 0.7463946525 0.0130495768 286.6904 + 58 -247.5183408807 0.248E-03 0.7471060620 0.0130549421 293.2424 + 61 -247.5182839460 0.229E-03 0.7465503544 0.0130488066 296.2424 + 63 -247.5183384093 0.241E-03 0.7471470318 0.0130545093 299.9008 + 65 -247.5184350102 0.241E-03 0.7477393779 0.0130705600 305.0360 + 70 -247.5184146333 0.234E-03 0.7471732883 0.0130749122 309.6436 + 71 -247.5183983294 0.232E-03 0.7471164810 0.0130715521 318.6284 + 73 -247.5184162924 0.227E-03 0.7472523167 0.0130736043 332.2764 + 77 -247.5182793575 0.216E-03 0.7463585479 0.0130532672 335.2644 + 78 -247.5183107939 0.216E-03 0.7466180411 0.0130569084 336.7714 + 82 -247.5183351334 0.209E-03 0.7469787743 0.0130581507 346.9590 + 85 -247.5183972683 0.206E-03 0.7476095947 0.0130648624 349.7609 + 86 -247.5183910506 0.204E-03 0.7474795414 0.0130651322 355.2049 + 87 -247.5183797853 0.202E-03 0.7473629589 0.0130640524 358.4406 + 92 -247.5183590423 0.185E-03 0.7473265107 0.0130601385 366.4264 + 93 -247.5183245541 0.186E-03 0.7469847276 0.0130566772 367.6704 + 96 -247.5183578308 0.175E-03 0.7472337965 0.0130607530 378.6156 + 98 -247.5183767179 0.173E-03 0.7474455263 0.0130626146 381.1739 + 103 -247.5184038622 0.168E-03 0.7475652653 0.0130678321 384.3265 + 105 -247.5184088261 0.164E-03 0.7475520786 0.0130691451 392.5124 + 107 -247.5184278426 0.162E-03 0.7477855026 0.0130707812 394.2898 + 110 -247.5184034297 0.160E-03 0.7475416291 0.0130681716 396.9674 + 114 -247.5183834455 0.157E-03 0.7473234367 0.0130663519 400.1656 + 115 -247.5183076475 0.157E-03 0.7468329600 0.0130539451 413.3164 + 120 -247.5182925753 0.153E-03 0.7465890827 0.0130536072 417.7413 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.264404 GB ] [ VIRT MEM : 39.561279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1492.035707 s ] [ CPU TIME: 74009.401232 s ] <<<<< .. + +* Number of generators 327658 + +.. >>>>> [ RES MEM : 16.264404 GB ] [ VIRT MEM : 39.561279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1492.036743 s ] [ CPU TIME: 74009.402206 s ] <<<<< .. + +* Number of selectors 327658 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8805079109811853 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.42124384 +# PT2 -0.09706897 0.00015147 +# rPT2 -0.09581797 0.00014952 +# +# E+PT2 -247.51831281 0.00015147 +# E+rPT2 -247.51706181 0.00014952 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.177092250358630E-003 + E = -247.421243840309 + Variance = 0.746780423315592 + PT norm = 0.114262680924577 + PT2 = -9.706896579337441E-002 + rPT2 = -9.581797018322800E-002 + E+PT2 = -247.518312806103 +/- 1.514687986690535E-004 + E+rPT2 = -247.517061810493 +/- 1.495167143889707E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977404732 + Ven = -988.820337043290 + Vee = 287.727356939825 + Vecp = 0.000000000000000E+000 + T = 247.149758858424 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1027 -247.59134446 + -0.1135 -247.58770345 + -0.1290 -247.58709813 + -0.1519 -247.58334859 + -0.1855 -247.57761762 + -0.2257 -247.57401568 + -0.2672 -247.57135604 + =========== =================== + +* Number of unique beta determinants 107516 +* Number of unique alpha determinants 106998 + +.. >>>>> [ RES MEM : 16.341583 GB ] [ VIRT MEM : 39.583332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1520.835925 s ] [ CPU TIME: 75288.658501 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.186884153634310 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -247.4212439029 0.002177 0.111E-02 + 2 -247.4280436104 0.002100 0.748E-04 + 3 -247.4282810193 0.002164 0.181E-04 + 4 -247.4283127952 0.002168 0.247E-05 + 5 -247.4283197851 0.002153 0.201E-06 + 6 -247.4283207706 0.002151 0.275E-07 + 7 -247.4283209068 0.002152 0.479E-08 + 8 -247.4283209307 0.002152 0.998E-09 + 9 -247.4283209356 0.002152 0.227E-09 + 10 -247.4283209368 0.002152 0.523E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.940739 GB ] [ VIRT MEM : 40.303062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1753.790559 s ] [ CPU TIME: 86834.909838 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.325493 GB ] [ VIRT MEM : 39.569164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1753.863384 s ] [ CPU TIME: 86840.140639 s ] <<<<< .. + +* Energy of state 1 -247.4283209368088 +* S^2 of state 1 0.2151953306340396E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.299175 GB ] [ VIRT MEM : 39.540337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1764.855834 s ] [ CPU TIME: 87005.880851 s ] <<<<< .. + +* Number of generators 655328 + +.. >>>>> [ RES MEM : 16.299175 GB ] [ VIRT MEM : 39.540337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1764.857745 s ] [ CPU TIME: 87006.018425 s ] <<<<< .. + +* Number of selectors 655328 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -247.4283209368088 + +.. >>>>> [ RES MEM : 16.310669 GB ] [ VIRT MEM : 39.536709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1768.181424 s ] [ CPU TIME: 87058.753913 s ] <<<<< .. + +* Number of generators 655328 + +.. >>>>> [ RES MEM : 16.310669 GB ] [ VIRT MEM : 39.536709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1768.183183 s ] [ CPU TIME: 87058.755609 s ] <<<<< .. + +* Number of selectors 655328 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 759167 +* Number of fragmented tasks 10625 +* Number of threads for PT2 72 +* Memory (Gb) 7.106629977226257 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -247.5226777858 0.126E-02 0.7322522199 0.0124920314 143.3103 diff --git a/pyridine/cc-pvdz/pyridine.mo b/pyridine/cc-pvdz/pyridine.mo new file mode 100644 index 0000000..36dbbfc --- /dev/null +++ b/pyridine/cc-pvdz/pyridine.mo @@ -0,0 +1,12537 @@ +[ +-3.584542539012243e-04, +-7.598816502004790e-04, +5.087832127930660e-03, +1.047048119908625e-16, +-1.514836348015706e-08, +-9.413265415930104e-05, +-1.097942998874838e-16, +-2.772249972775062e-07, +2.387113801576700e-03, +-1.005738154998665e-04, +3.376457405554012e-16, +-4.129600358442616e-17, +-4.798204497231936e-05, +-2.995656963080686e-08, +1.485558604721844e-04, +4.240949650151105e-05, +3.461117268597720e-04, +-4.079266014468638e-03, +5.733733647217433e-16, +4.644233571258468e-05, +-1.380649130458440e-04, +-5.444279411663126e-17, +2.852276684252370e-03, +-8.851577114274735e-04, +1.885144930058559e-05, 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"$(ps -p $$ -ocomm=)" in ++++ ps -p 53467 -ocomm= ++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/veril/tmpdir/qp2 ++++ cd /users/p18005/veril/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 +++ WD=/users/p18005/veril/tmpdir/Ec/pyridine/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 53467 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 53467 -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 53467 -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 53467 -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 53467 -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 53467 -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 53467 -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 53467 -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/pyridine/cc-pvdz +++ [[ -z /tmpdir/veril/qp2 ]] ++ set -e ++ ./localize.sh pyridine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyridine + +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: [1,2,3,4,5,6,] +Occupied: [7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,] +Virtual: [22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,] +Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,] +Pi occ: [19,20,21,] +Sigma vir: [25,26,27,28,29,30,31,32,33,34,35,36,37,38,40,43,44,46,48,51,52,57,58,60,61,62,63,64,65,66,67,68,71,72,75,76,77,78,79,80,84,85,87,88,90,92,93,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,] +Pi vir: [22,23,24,39,41,42,45,47,49,50,53,54,55,56,59,69,70,73,74,81,82,83,86,89,91,94,] + +0 30.166775 0.784608 1.112038 0.001612 +1 40.310854 0.784595 0.079304 0.000115 +2 40.328214 -0.035494 0.061434 0.000089 +3 40.344503 0.034409 0.037578 0.000054 +4 40.349287 -0.018611 0.026822 0.000039 +5 40.354049 -0.018556 0.005542 0.000008 +6 40.354354 -0.002405 0.004376 0.000006 +7 40.354506 -0.001931 0.003421 0.000005 +8 40.354534 -0.001475 0.002711 0.000004 +9 40.354602 -0.001283 0.002014 0.000003 +10 40.354672 -0.001116 0.001252 0.000002 +11 40.354689 0.000644 0.000858 0.000001 +12 40.354693 0.000338 0.000713 0.000001 +13 40.354699 -0.000326 0.000544 0.000001 +14 40.354700 0.000309 0.000325 0.000000 +15 40.354702 -0.000219 0.000101 0.000000 +16 40.354702 -0.000055 0.000065 0.000000 +17 40.354702 0.000040 0.000031 0.000000 +18 40.354702 -0.000022 0.000003 0.000000 +19 40.354702 0.000002 0.000002 0.000000 +0 5.821145 -0.785100 6.085399 0.004410 +1 8.946591 0.784613 6.153455 0.004459 +2 12.378606 0.785252 5.676366 0.004113 +3 13.735326 -0.784855 5.602069 0.004059 +4 26.716175 0.784545 4.554012 0.003300 +5 28.057345 -0.784446 4.617365 0.003346 +6 29.743300 0.784903 4.192570 0.003038 +7 31.685406 0.784719 4.050459 0.002935 +8 32.925291 0.784620 4.168583 0.003021 +9 32.936094 0.750117 4.115638 0.002982 +10 36.076988 -0.731381 4.152194 0.003009 +11 43.117313 -0.767026 3.949407 0.002862 +12 44.823701 -0.753953 3.656780 0.002650 +13 50.294332 -0.746826 3.285042 0.002380 +14 53.403809 -0.727685 3.073856 0.002227 +15 60.435643 -0.765054 2.834868 0.002054 +16 62.258439 0.749859 2.439864 0.001768 +17 65.891379 -0.723194 2.337686 0.001694 +18 74.428964 0.599653 2.131339 0.001544 +19 77.222797 0.543907 2.207848 0.001600 +20 78.361735 0.724373 2.036472 0.001476 +21 80.818102 0.565437 1.940231 0.001406 +22 84.263710 0.362106 1.846263 0.001338 +23 84.974003 0.395649 1.751730 0.001269 +24 88.137500 0.334951 1.671809 0.001211 +25 90.240496 -0.326729 1.602777 0.001161 +26 92.088449 0.326335 1.540224 0.001116 +27 93.095563 -0.318031 1.529548 0.001108 +28 94.178226 -0.349780 1.441716 0.001045 +29 94.891823 0.275314 1.390614 0.001008 +30 95.901538 -0.325856 1.316146 0.000954 +31 97.330609 0.244246 1.314480 0.000953 +32 98.006376 0.270112 1.276083 0.000925 +33 98.649689 0.233757 1.240439 0.000899 +34 99.054342 -0.255171 1.197448 0.000868 +35 99.573784 -0.268491 1.163156 0.000843 +36 100.975184 -0.238395 1.149560 0.000833 +37 101.439514 -0.223848 1.106975 0.000802 +38 101.656061 0.220199 1.055021 0.000765 +39 101.970484 -0.219313 1.003965 0.000728 +40 102.423382 -0.207834 0.968895 0.000702 +41 105.585634 -0.205344 0.935035 0.000678 +42 105.993217 0.209303 0.884888 0.000641 +43 106.136637 -0.184622 0.843733 0.000611 +44 107.079692 0.177416 0.801879 0.000581 +45 107.309277 0.171934 0.761293 0.000552 +46 109.865397 -0.174142 0.716439 0.000519 +47 110.801122 0.168166 0.672817 0.000488 +48 111.479290 0.163545 0.626518 0.000454 +49 111.984966 -0.114780 0.613227 0.000444 +50 112.508080 0.114171 0.588197 0.000426 +51 112.900529 0.112969 0.570414 0.000413 +52 113.408647 -0.112712 0.544668 0.000395 +53 113.699663 -0.106803 0.526765 0.000382 +54 114.469442 -0.105050 0.507394 0.000368 +55 115.103175 -0.097482 0.483568 0.000350 +56 115.713071 -0.094502 0.467608 0.000339 +57 116.023938 0.086678 0.450489 0.000326 +58 116.295186 0.084688 0.434335 0.000315 +59 116.564649 -0.084179 0.422060 0.000306 +60 117.005224 0.077450 0.407162 0.000295 +61 117.190859 -0.076886 0.393137 0.000285 +62 117.362552 0.076793 0.378020 0.000274 +63 117.552206 0.077857 0.362248 0.000262 +64 117.763776 -0.070332 0.348835 0.000253 +65 118.018170 -0.060509 0.337596 0.000245 +66 118.052517 0.057923 0.327787 0.000238 +67 118.209353 -0.061455 0.316002 0.000229 +68 118.337908 0.056071 0.307706 0.000223 +69 118.693244 0.053691 0.298727 0.000216 +70 118.778378 0.051807 0.288673 0.000209 +71 118.804328 -0.051520 0.281478 0.000204 +72 118.836166 0.055121 0.271064 0.000196 +73 118.915335 0.049860 0.260815 0.000189 +74 119.014597 -0.049704 0.249638 0.000181 +75 119.039119 0.048828 0.239824 0.000174 +76 119.063862 0.047425 0.228206 0.000165 +77 119.085338 0.046300 0.217664 0.000158 +78 119.138953 -0.046094 0.208967 0.000151 +79 119.161704 0.044889 0.198692 0.000144 +80 119.404121 -0.044231 0.188380 0.000137 +81 119.495996 0.039422 0.180188 0.000131 +82 119.561237 0.038592 0.172000 0.000125 +83 119.706543 0.038917 0.163038 0.000118 +84 119.722669 -0.039035 0.152263 0.000110 +85 119.758975 -0.037642 0.143651 0.000104 +86 119.868305 -0.034961 0.134739 0.000098 +87 119.980620 -0.034125 0.125582 0.000091 +88 120.015791 -0.032692 0.117783 0.000085 +89 120.020309 -0.030668 0.107796 0.000078 +90 120.027507 -0.025899 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6.22576 10.3587 1.84066 1.84066 + 26 6.35799 10.3606 8.56688 1.84067 + 27 9.94433 10.4456 8.56688 1.84264 + 28 7.4455 10.4646 5.29251 1.84265 + 29 10.3606 10.5196 4.69722 2.03334 + 30 13.403 10.5467 2.31333 2.03334 + 31 16.3602 10.5721 3.49522 2.07525 + 32 14.274 10.7245 8.65193 2.07526 + 33 10.2661 10.8997 3.6132 2.11016 + 34 16.3644 10.9621 3.25543 2.1103 + 35 13.595 11.2195 3.49518 2.14568 + 36 10.1708 11.284 1.84067 2.14571 + 37 10.9621 11.5386 4.92369 2.14706 + 38 13.5449 11.86 3.28017 2.14765 + 39 9.54327 11.9148 3.57397 2.15734 + 40 12.2146 12.2146 4.69732 2.15763 + 41 9.77915 12.3153 1.83933 2.16002 + 42 13.5431 12.4876 8.80014 2.18353 + 43 13.8525 12.5483 1.84265 2.2026 + 44 13.3759 12.5745 1.84264 2.2026 + 45 10.0315 12.8654 8.80017 2.25627 + 46 12.5745 13.0644 3.57396 2.26754 + 47 10.5721 13.3394 2.31331 2.26755 + 48 8.2979 13.3759 2.14706 2.31331 + 49 10.5467 13.403 2.15734 2.31333 + 50 11.284 13.4162 1.46132 2.93267 + 51 10.4456 13.457 6.89957 2.93272 + 52 11.2195 13.4609 2.14765 2.93387 + 53 12.8654 13.5379 7.37936 2.93397 + 54 13.3394 13.5431 5.17541 2.94238 + 55 12.5483 13.5449 6.80826 2.94261 + 56 13.4609 13.595 2.94635 2.94635 + 57 17.7729 13.8525 8.08873 2.94663 + 58 15.7045 13.8847 6.74199 2.95901 + 59 14.5939 13.889 7.34522 2.95906 + 60 15.6739 14.274 2.94238 3.25543 + 61 14.7866 14.5939 4.55743 3.25553 + 62 18.3915 14.6746 6.74266 3.28017 + 63 14.8344 14.7298 2.93387 3.28026 + 64 12.3153 14.7866 2.93272 3.49518 + 65 13.8847 14.8344 1.6395 3.49522 + 66 13.457 15.1351 2.95901 3.57396 + 67 13.4162 15.1865 2.93267 3.57397 + 68 18.8683 15.4734 1.48744 3.6132 + 69 10.7245 15.5681 1.64045 3.61334 + 70 13.5379 15.6469 2.14571 4.06499 + 71 16.2103 15.6739 2.14568 4.0653 + 72 17.4709 15.7045 4.76822 4.44016 + 73 13.0644 15.7808 7.38038 4.4403 + 74 17.4758 16.2103 2.1103 4.55743 + 75 15.6469 16.3602 4.4403 4.69722 + 76 11.5386 16.3644 7.01202 4.69732 + 77 15.5681 16.7799 6.89945 4.76807 + 78 14.7298 17.0648 1.61439 4.76822 + 79 14.6746 17.0721 2.15763 4.92369 + 80 15.7808 17.2135 1.46374 5.17541 + 81 16.7799 17.4709 7.87672 5.29251 + 82 15.1351 17.4758 2.93397 5.72467 + 83 17.5163 17.5163 1.46111 6.74199 + 84 19.9905 17.7729 7.23792 6.74266 + 85 17.0648 17.86 4.76807 6.80706 + 86 19.824 17.9147 1.61382 6.80826 + 87 15.1865 18.3915 4.44016 6.89945 + 88 17.0721 18.8683 1.57877 6.89957 + 89 19.3105 19.1633 2.94663 7.0117 + 90 19.2425 19.2425 1.60757 7.01202 + 91 19.3606 19.3105 1.6067 7.10439 + 92 20.266 19.3606 1.60647 7.10443 + 93 19.9435 19.824 4.06499 7.23792 + 94 19.1633 19.9435 7.0117 7.23816 + 95 21.9838 19.9905 1.48712 7.34522 + 96 17.9147 20.266 6.80706 7.37936 + 97 22.8126 21.8501 8.08909 7.38038 + 98 17.86 21.9838 1.6044 7.873 + 99 21.8501 22.8126 4.0653 7.87672 + 100 28.7849 24.851 2.95906 8.01475 + 101 30.2917 27.8092 2.94261 8.02479 + 102 35.2164 28.7849 7.23816 8.02557 + 103 34.7662 29.2587 8.02557 8.08873 + 104 24.851 30.2917 8.01475 8.08909 + 105 33.9286 33.9286 2.11016 8.56688 + 106 34.2067 34.2067 1.58257 8.56688 + 107 38.7818 34.7662 8.02479 8.65193 + 108 29.2587 35.2164 2.16002 8.80014 + 109 27.8092 38.7818 7.873 8.80017 + + +Occupied orbitals : Number of molecular orbitals : 15 +Occupied orbitals before localization Average : 11.4226984152; Median : 10.5195885757; Variance : 6.2960319014; Standard deviation : 2.50918949093 +Occupied orbitals after localization Average : 3.00984501912; Median : 2.20259691276; Variance : 3.64984712402; Standard deviation : 1.91045730756 + + +Core orbitals : Number of molecular orbitals : 6 +Core orbitalses before localization : Average : 12.0800072608; Median : 12.2012113444; Variance : 6.91202816122; Standard deviation : 2.62907363176 +Core orbitals after localization : Average : 2.06690869614; Median : 2.05429755112; Variance : 0.0245962717487; Standard deviation : 0.156831985732 + + +Valence orbitals : Number of molecular orbitals : 9 +Valence orbitals before localization : Average : 10.9844925182; Median : 10.3586893823; Variance : 6.15796957854; Standard deviation : 2.48152565543 +Valence rbitals after localization : Average : 3.63846923444; Median : 2.25627303643; Variance : 5.26044866071; Standard deviation : 2.29356679883 + + +Virtual orbitals : Number of molecular orbitals : 94 +Virtual orbitals before localization : Average : 15.4791468938; Median : 14.4339242164; Variance : 52.9702649315; Standard deviation : 7.27806738987 +Virtual orbitals after localization : Average : 3.91241214168; Median : 3.10724389302; Variance : 6.4888949466; Standard deviation : 2.54733094564 + ++ qp set_file pyridine.localized ++ case $1 in ++ [[ -d pyridine.localized ]] ++ ezfio set_file pyridine.localized ++ case $1 in ++ shift ++ _ezfio_set_file pyridine.localized ++ _require_first_argument pyridine.localized ++ [[ -z pyridine.localized ]] ++ return 0 ++ [[ ! -d pyridine.localized ]] ++ export EZFIO_FILE=pyridine.localized ++ EZFIO_FILE=pyridine.localized ++ _ezfio_info 'Set file pyridine.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 pyridine.localized ]] ++ [[ ! -d pyridine.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 pyridine.localized ]] ++ [[ ! -d pyridine.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 pyridine.localized ]] ++ [[ ! -d pyridine.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 pyridine.localized ]] ++ [[ ! -d pyridine.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 ]] ++ _ezfio_py set determinants n_det_max ++ echo 1e8 ++ 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_$@' pyridine.localized +++ qp_run fci pyridine.localized + 0.01 % in 1 seconds + 50.00 % in 9 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 9 seconds + 0.16 % in 8 seconds + 0.08 % in 7 seconds + 0.04 % in 7 seconds + 0.02 % in 7 seconds + 0.01 % in 7 seconds + 8.64 % in 17 seconds +18.70 % in 27 seconds + 0.00 % in 7 seconds + 4.18 % in 17 seconds + 8.49 % in 27 seconds +12.80 % in 37 seconds + 0.00 % in 7 seconds + 1.95 % in 17 seconds + 4.37 % in 27 seconds + 6.71 % in 37 seconds + 9.00 % in 47 seconds +11.26 % in 57 seconds +13.29 % in 67 seconds + 0.00 % in 7 seconds + 0.86 % in 17 seconds + 2.08 % in 27 seconds + 3.32 % in 37 seconds + 4.50 % in 47 seconds + 5.64 % in 57 seconds + 6.85 % in 67 seconds + 7.98 % in 77 seconds + 9.13 % in 87 seconds +10.23 % in 97 seconds +11.37 % in 107 seconds +12.36 % in 117 seconds + 16.67 % in 6 seconds + 16.67 % in 7 seconds + 16.67 % in 9 seconds + 16.67 % in 8 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 6 seconds + 0.00 % in 8 seconds + 0.42 % in 19 seconds + 1.12 % in 29 seconds + 1.76 % in 39 seconds + 2.48 % in 49 seconds + 3.05 % in 59 seconds + 3.63 % in 69 seconds + 4.21 % in 79 seconds + 4.74 % in 89 seconds + 5.28 % in 99 seconds + 5.91 % in 109 seconds + 6.50 % in 119 seconds + 6.98 % in 129 seconds + 7.50 % in 139 seconds + 8.07 % in 149 seconds + 8.52 % in 159 seconds + 9.02 % in 169 seconds + 9.51 % in 179 seconds + 9.98 % in 189 seconds +10.35 % in 199 seconds +10.82 % in 209 seconds + 10.00 % in 6 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 + 10.00 % in 9 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 + 0.09 % in 18 seconds + 0.46 % in 28 seconds + 0.80 % in 38 seconds + 1.15 % in 48 seconds + 1.53 % in 58 seconds + 1.93 % in 68 seconds + 2.26 % in 78 seconds + 2.62 % in 88 seconds + 2.82 % in 98 seconds + 3.14 % in 108 seconds + 3.35 % in 118 seconds + 3.65 % in 128 seconds + 4.04 % in 138 seconds + 4.21 % in 148 seconds + 4.51 % in 158 seconds + 4.87 % in 168 seconds + 5.11 % in 178 seconds + 5.38 % in 188 seconds + 5.60 % in 199 seconds + 5.89 % in 209 seconds + 6.12 % in 219 seconds + 6.39 % in 229 seconds + 6.57 % in 239 seconds + 6.80 % in 250 seconds + 7.00 % in 260 seconds + 7.26 % in 270 seconds + 7.45 % in 281 seconds + 7.68 % in 291 seconds + 7.87 % in 301 seconds + 8.07 % in 311 seconds + 8.23 % in 321 seconds + 8.42 % in 331 seconds + 8.57 % in 341 seconds + 8.78 % in 351 seconds + 8.96 % in 361 seconds + 9.12 % in 371 seconds + 9.32 % in 381 seconds + 9.53 % in 391 seconds + 9.65 % in 401 seconds + 9.72 % in 414 seconds + 9.76 % in 425 seconds + 5.56 % in 7 seconds +50.00 % in 17 seconds + 5.56 % in 8 seconds +50.00 % in 18 seconds + 5.56 % in 7 seconds +50.00 % in 17 seconds + 5.56 % in 10 seconds +50.00 % in 20 seconds + 5.56 % in 8 seconds +50.00 % in 18 seconds + 5.56 % in 7 seconds +50.00 % in 17 seconds + 5.56 % in 7 seconds +50.00 % in 17 seconds + 5.56 % in 7 seconds +50.00 % in 17 seconds + 5.56 % in 9 seconds +44.44 % in 19 seconds + 5.56 % in 8 seconds +44.44 % in 18 seconds + 5.56 % in 7 seconds +44.44 % in 17 seconds + 0.00 % in 10 seconds + 0.02 % in 20 seconds + 0.14 % in 30 seconds + 0.29 % in 43 seconds + 0.60 % in 61 seconds + 0.90 % in 71 seconds + 1.07 % in 81 seconds + 1.22 % in 91 seconds + 1.46 % in 102 seconds + 1.54 % in 112 seconds + 1.82 % in 124 seconds + 1.99 % in 134 seconds + 2.21 % in 144 seconds + 2.33 % in 154 seconds + 2.53 % in 164 seconds diff --git a/pyrimidine/cc-pvdz/pyrimidine.localized.nofci.out b/pyrimidine/cc-pvdz/pyrimidine.localized.nofci.out new file mode 100644 index 0000000..09f899c --- /dev/null +++ b/pyrimidine/cc-pvdz/pyrimidine.localized.nofci.out @@ -0,0 +1,2264 @@ +Date: 05/12/2020 15:29:50 +=============== +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 : pyrimidine.localized + + +Task server running : tcp://172.28.0.44:41279 +* mo_num 104 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043923 s ] [ CPU TIME: 2.891921 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064804 s ] [ CPU TIME: 4.234059 s ] <<<<< .. + +* N_int 2 + MO map initialized: 14908530 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068202 s ] [ CPU TIME: 4.454861 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069859 s ] [ CPU TIME: 4.563031 s ] <<<<< .. + + AO map initialized : 18638565 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094419 s ] [ CPU TIME: 6.156570 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011475 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112192 s ] [ CPU TIME: 7.322601 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138412 s ] [ CPU TIME: 9.058979 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011559 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.142834 s ] [ CPU TIME: 9.318307 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011726 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147401 s ] [ CPU TIME: 9.627482 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011726 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148789 s ] [ CPU TIME: 9.723444 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013203 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.236080 s ] [ CPU TIME: 14.456641 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013340 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.241894 s ] [ CPU TIME: 14.838831 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013363 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.258542 s ] [ CPU TIME: 15.937604 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013374 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.261576 s ] [ CPU TIME: 16.141611 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 112.042655944824 MB + Number of AO integrals : 9707418 + cpu time : 364.898456000000 s + wall time : 5.82659101486206 s ( x 62.6264062586927 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.129025 GB ] [ VIRT MEM : 5.191414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.262241 s ] [ CPU TIME: 375.103307 s ] <<<<< .. + + Buffers : 39.22267 MB / core + 29.09091 % in 4.61860680580139 s 171.799369812012 MB + Molecular integrals provided: + Size of MO map 173.149753570557 MB + Number of MO integrals: 9030692 + cpu time : 388.928204000000 s + wall time : 6.83305907249451 s ( x 56.9186070065711 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.841545 GB ] [ VIRT MEM : 5.967510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.811566 s ] [ CPU TIME: 763.750034 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.841545 GB ] [ VIRT MEM : 5.967510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.845252 s ] [ CPU TIME: 766.068966 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.466644 GB ] [ VIRT MEM : 6.593002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.325320 s ] [ CPU TIME: 777.355814 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.466644 GB ] [ VIRT MEM : 6.593002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.325946 s ] [ CPU TIME: 777.356280 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.966469 GB ] [ VIRT MEM : 9.093494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.676311 s ] [ CPU TIME: 780.697991 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.966747 GB ] [ VIRT MEM : 9.093494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.774126 s ] [ CPU TIME: 786.305354 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 3.966747 GB ] [ VIRT MEM : 9.093494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.774899 s ] [ CPU TIME: 786.359487 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.966972 GB ] [ VIRT MEM : 11.593987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.776183 s ] [ CPU TIME: 786.442815 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.778630 s ] [ CPU TIME: 786.610294 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.779397 s ] [ CPU TIME: 786.663758 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.780997 s ] [ CPU TIME: 786.774275 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.781802 s ] [ CPU TIME: 786.830147 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.978584 GB ] [ VIRT MEM : 13.498314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.440130 s ] [ CPU TIME: 825.675637 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.978584 GB ] [ VIRT MEM : 13.498314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.460696 s ] [ CPU TIME: 826.202160 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.981483 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.491726 s ] [ CPU TIME: 828.243256 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.981483 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.492887 s ] [ CPU TIME: 828.323613 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 4.982178 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.513615 s ] [ CPU TIME: 828.674606 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.982178 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.515683 s ] [ CPU TIME: 828.821463 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.521470 s ] [ CPU TIME: 829.235543 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.522249 s ] [ CPU TIME: 829.291015 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.534729 s ] [ CPU TIME: 830.175205 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.535550 s ] [ CPU TIME: 830.233851 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.535905 s ] [ CPU TIME: 830.259744 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402687162 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.541198 s ] [ CPU TIME: 830.634650 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.669796 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.542807 s ] [ CPU TIME: 846.861993 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 9.669796 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.543453 s ] [ CPU TIME: 846.862475 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.669796 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.562287 s ] [ CPU TIME: 846.863424 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.670277 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.583691 s ] [ CPU TIME: 846.905752 s ] <<<<< .. + +* Energy of state 1 -262.7118801506123 +* 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 : 9.671413 GB ] [ VIRT MEM : 23.256718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.179002 s ] [ CPU TIME: 868.636275 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 9.671413 GB ] [ VIRT MEM : 23.256718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.179860 s ] [ CPU TIME: 868.697759 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 9.672066 GB ] [ VIRT MEM : 26.382702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.181076 s ] [ CPU TIME: 868.777681 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.672066 GB ] [ VIRT MEM : 26.382702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.181457 s ] [ CPU TIME: 868.805801 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 9.672066 GB ] [ VIRT MEM : 26.382702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.181836 s ] [ CPU TIME: 868.833176 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7118801506123 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 98 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 9.674110 GB ] [ VIRT MEM : 33.260258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.355885 s ] [ CPU TIME: 887.456399 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 9.673508 GB ] [ VIRT MEM : 33.260258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.052201 s ] [ CPU TIME: 900.172864 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.673508 GB ] [ VIRT MEM : 33.260258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.017458 s ] [ CPU TIME: 931.582388 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 : 9.673542 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.116198 s ] [ CPU TIME: 935.100432 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2900873200171033E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.71188015 +# PT2 -0.73807248 0.00000000 +# rPT2 -0.61284613 0.00000000 +# +# E+PT2 -263.44995263 0.00000000 +# E+rPT2 -263.32472628 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.711880150612 + Variance = 2.76741114332941 + PT norm = 0.452035073068293 + PT2 = -0.738072481873290 + rPT2 = -0.612846133689640 + E+PT2 = -263.449952632486 +/- 0.000000000000000E+000 + E+rPT2 = -263.324726284302 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 9.673542 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.117974 s ] [ CPU TIME: 935.227759 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 = 209.251540268716 + Ven = -1032.28283315434 + Vee = 297.733625333893 + Vecp = 0.000000000000000E+000 + T = 262.585787401120 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.673580 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.182772 s ] [ CPU TIME: 939.809482 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.673580 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.187083 s ] [ CPU TIME: 940.105811 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.673580 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.207807 s ] [ CPU TIME: 941.544796 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.673820 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.256949 s ] [ CPU TIME: 990.558044 s ] <<<<< .. + +* Energy of state 1 -262.7432887186581 +* 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 : 9.673996 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.896544 s ] [ CPU TIME: 1011.054277 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 9.673996 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.896927 s ] [ CPU TIME: 1011.082384 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7432887186581 + +.. >>>>> [ RES MEM : 13.111408 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.569811 s ] [ CPU TIME: 1043.121293 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 13.111408 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.570111 s ] [ CPU TIME: 1043.121541 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) 0.5893142335116864E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -263.4408160856 0.00 2.6579940882 0.1905191579 0.4365 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.111591 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.562673 s ] [ CPU TIME: 1091.521039 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 13.111591 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.562963 s ] [ CPU TIME: 1091.521278 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 0.4814639025227370E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.74328872 +# PT2 -0.69752737 0.00000000 +# rPT2 -0.58590184 0.00000000 +# +# E+PT2 -263.44081609 0.00000000 +# E+rPT2 -263.32919056 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.743288718658 + Variance = 2.65799408821506 + PT norm = 0.436485003066249 + PT2 = -0.697527366934338 + rPT2 = -0.585901841482090 + E+PT2 = -263.440816085592 +/- 0.000000000000000E+000 + E+rPT2 = -263.329190560140 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.32258092925 + Vee = 297.686325542076 + Vecp = 0.000000000000000E+000 + T = 262.641426399802 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6128 -263.42626594 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.111599 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.817622 s ] [ CPU TIME: 1143.754143 s ] <<<<< .. + +* Energy of state 1 -262.7783430119798 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.388551 s ] [ CPU TIME: 1163.551066 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.388935 s ] [ CPU TIME: 1163.578690 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7783430119798 + +.. >>>>> [ RES MEM : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.027060 s ] [ CPU TIME: 1193.480756 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.027346 s ] [ CPU TIME: 1193.480992 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) 0.5947294458746910E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -263.4360549474 0.00 2.5444213302 0.1775413651 0.7631 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.111794 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.734314 s ] [ CPU TIME: 1244.005740 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.111794 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.734603 s ] [ CPU TIME: 1244.005978 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 0.1037971356474514 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.77834301 +# PT2 -0.65771194 0.00000000 +# rPT2 -0.55854678 0.00000000 +# +# E+PT2 -263.43605495 0.00000000 +# E+rPT2 -263.33688979 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.778343011980 + Variance = 2.54442133018942 + PT norm = 0.421356577132685 + PT2 = -0.657711935406723 + rPT2 = -0.558546777976495 + E+PT2 = -263.436054947387 +/- 0.000000000000000E+000 + E+rPT2 = -263.336889789956 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.36738986695 + Vee = 297.639185829442 + Vecp = 0.000000000000000E+000 + T = 262.698320756809 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5859 -263.49409579 + -0.6128 -263.46157057 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.111794 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.952739 s ] [ CPU TIME: 1295.031690 s ] <<<<< .. + +* Energy of state 1 -262.8037066847259 +* S^2 of state 1 0.000000000000000 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.494111 s ] [ CPU TIME: 1313.365173 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.494497 s ] [ CPU TIME: 1313.393519 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8037066847259 + +.. >>>>> [ RES MEM : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.126606 s ] [ CPU TIME: 1343.408941 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.126894 s ] [ CPU TIME: 1343.409177 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) 0.6055598706007003E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -263.4321183423 0.00 2.4590268634 0.1679597446 0.4692 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.111938 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.573974 s ] [ CPU TIME: 1395.465025 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.111938 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.574277 s ] [ CPU TIME: 1395.465278 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 0.1433759673008100 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.80370668 +# PT2 -0.62841166 0.00000000 +# rPT2 -0.53804222 0.00000000 +# +# E+PT2 -263.43211834 0.00000000 +# E+rPT2 -263.34174891 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.803706684726 + Variance = 2.45902686336802 + PT norm = 0.409828921082056 + PT2 = -0.628411657527830 + rPT2 = -0.538042223165069 + E+PT2 = -263.432118342254 +/- 0.000000000000000E+000 + E+rPT2 = -263.341748907891 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.35296631963 + Vee = 297.582242164870 + Vecp = 0.000000000000000E+000 + T = 262.715477201317 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5585 -263.46925280 + -0.5859 -263.48368370 + -0.6128 -263.46681834 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.112148 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.408362 s ] [ CPU TIME: 1473.145883 s ] <<<<< .. + +* Energy of state 1 -262.8338586726854 +* S^2 of state 1 0.3890024389662671E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 33 +* Number of unique alpha determinants 34 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.055398 s ] [ CPU TIME: 1506.022569 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.055789 s ] [ CPU TIME: 1506.050847 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8338586726854 + +.. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.710178 s ] [ CPU TIME: 1542.981965 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.710465 s ] [ CPU TIME: 1542.982199 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) 0.6272207200527191E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -263.4312746861 0.00 2.3796627370 0.1569977302 0.5746 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.112461 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.728655 s ] [ CPU TIME: 1611.095267 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.112461 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.728946 s ] [ CPU TIME: 1611.095507 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 0.1888378406330046 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.83385867 +# PT2 -0.59741601 0.00000000 +# rPT2 -0.51635020 0.00000000 +# +# E+PT2 -263.43127469 0.00000000 +# E+rPT2 -263.35020888 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 3.890024389662671E-003 + E = -262.833858672685 + Variance = 2.37966273700507 + PT norm = 0.396229390941564 + PT2 = -0.597416013434151 + rPT2 = -0.516350203476344 + E+PT2 = -263.431274686120 +/- 0.000000000000000E+000 + E+rPT2 = -263.350208876162 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.32703644295 + Vee = 297.506208069825 + Vecp = 0.000000000000000E+000 + T = 262.735429431724 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5380 -263.55158737 + -0.5585 -263.51303941 + -0.5859 -263.50204275 + -0.6128 -263.48388298 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.113258 GB ] [ VIRT MEM : 36.711266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.006565 s ] [ CPU TIME: 1676.907387 s ] <<<<< .. + +* Energy of state 1 -262.8743256496125 +* S^2 of state 1 0.8280620600508593E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 50 +* Number of unique alpha determinants 50 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.530796 s ] [ CPU TIME: 1702.834530 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.531194 s ] [ CPU TIME: 1702.863262 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8743256496125 + +.. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.180375 s ] [ CPU TIME: 1739.721681 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.180662 s ] [ CPU TIME: 1739.721916 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) 0.6705424189567566E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 71 -263.4213767446 0.695E-02 2.2579485147 0.1398152263 1.0115 + 77 -263.4317468087 0.00 2.2693446565 0.1437413840 1.0125 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.114883 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.946820 s ] [ CPU TIME: 1846.740623 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.114883 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.947122 s ] [ CPU TIME: 1846.740872 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 0.2479369010878448 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.87432565 +# PT2 -0.55742116 0.00000000 +# rPT2 -0.48736643 0.00000000 +# +# E+PT2 -263.43174681 0.00000000 +# E+rPT2 -263.36169208 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 8.280620600508593E-003 + E = -262.874325649613 + Variance = 2.26934465651155 + PT norm = 0.379132409534273 + PT2 = -0.557421159120894 + rPT2 = -0.487366433477542 + E+PT2 = -263.431746808733 +/- 0.000000000000000E+000 + E+rPT2 = -263.361692083090 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.34414084077 + Vee = 297.445352283475 + Vecp = 0.000000000000000E+000 + T = 262.772922638966 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5164 -263.55478393 + -0.5380 -263.55354104 + -0.5585 -263.53390237 + -0.5859 -263.52027544 + -0.6128 -263.50276686 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.116661 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.975378 s ] [ CPU TIME: 1925.911311 s ] <<<<< .. + +* Energy of state 1 -262.9190278239664 +* S^2 of state 1 0.9794024289293607E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 94 +* Number of unique alpha determinants 94 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.884483 s ] [ CPU TIME: 1959.394982 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.884862 s ] [ CPU TIME: 1959.422652 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9190278239664 + +.. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.875105 s ] [ CPU TIME: 2002.551104 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.875393 s ] [ CPU TIME: 2002.551340 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) 0.7571858167648315E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 69 -263.4155057831 0.742E-02 2.1170014726 0.1237333627 1.0740 + 154 -263.4286617995 0.00 2.1288301939 0.1283995243 1.5527 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.117405 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.343744 s ] [ CPU TIME: 2143.949933 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.117405 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.344043 s ] [ CPU TIME: 2143.950181 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 0.3125864966328584 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.91902782 +# PT2 -0.50963398 0.00000000 +# rPT2 -0.45164320 0.00000000 +# +# E+PT2 -263.42866180 0.00000000 +# E+rPT2 -263.37067103 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 9.794024289293607E-003 + E = -262.919027823966 + Variance = 2.12883019386653 + PT norm = 0.358328793620549 + PT2 = -0.509633975512875 + rPT2 = -0.451643203068579 + E+PT2 = -263.428661799479 +/- 0.000000000000000E+000 + E+rPT2 = -263.370671027035 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.36769297506 + Vee = 297.379544528910 + Vecp = 0.000000000000000E+000 + T = 262.817580353471 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4874 -263.48419041 + -0.5164 -263.51306353 + -0.5380 -263.52422613 + -0.5585 -263.52057293 + -0.5859 -263.51573687 + -0.6128 -263.50529039 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.124680 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.722266 s ] [ CPU TIME: 2210.994675 s ] <<<<< .. + +* Energy of state 1 -262.9692644278334 +* S^2 of state 1 0.1543858972852278E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 144 +* Number of unique alpha determinants 143 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.286142 s ] [ CPU TIME: 2237.978770 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.286533 s ] [ CPU TIME: 2238.007017 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9692644278334 + +.. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.942195 s ] [ CPU TIME: 2274.913887 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.942483 s ] [ CPU TIME: 2274.914123 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) 0.9304726123809814E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.3368144702 0.103 1.7878306733 0.0848819409 1.0993 + 217 -263.4248514347 0.273E-02 1.9563701405 0.1124050491 2.1049 + 313 -263.4278860816 0.00 1.9719188390 0.1129672596 2.7578 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.125084 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176.080668 s ] [ CPU TIME: 2501.915720 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.125084 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176.080958 s ] [ CPU TIME: 2501.915960 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 0.3828339645730811 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.96926443 +# PT2 -0.45862165 0.00000000 +# rPT2 -0.41207111 0.00000000 +# +# E+PT2 -263.42788608 0.00000000 +# E+rPT2 -263.38133554 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.543858972852278E-002 + E = -262.969264427833 + Variance = 1.97191883899394 + PT norm = 0.336106024340431 + PT2 = -0.458621653734484 + rPT2 = -0.412071109710959 + E+PT2 = -263.427886081568 +/- 0.000000000000000E+000 + E+rPT2 = -263.381335537544 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.37872401333 + Vee = 297.305148414398 + Vecp = 0.000000000000000E+000 + T = 262.852770902385 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4516 -263.49238695 + -0.4874 -263.48879471 + -0.5164 -263.50222410 + -0.5380 -263.51084900 + -0.5585 -263.51111674 + -0.5859 -263.50988174 + -0.6128 -263.50398366 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.137245 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181.623927 s ] [ CPU TIME: 2580.931597 s ] <<<<< .. + +* Energy of state 1 -263.0309781270045 +* S^2 of state 1 0.1787023692482410E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 239 +* Number of unique alpha determinants 238 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.261311 s ] [ CPU TIME: 2614.966185 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.261701 s ] [ CPU TIME: 2614.994612 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0309781270045 + +.. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.922471 s ] [ CPU TIME: 2651.999890 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.922766 s ] [ CPU TIME: 2652.000133 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) 0.1277046203613281E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.3377929672 0.958E-01 1.4963801931 0.0703907493 1.5386 + 268 -263.4313770610 0.438E-02 1.7854425894 0.0956173912 2.5802 + 419 -263.4296124821 0.339E-02 1.7951033500 0.0947499280 3.5831 + 564 -263.4314447088 0.303E-02 1.8010906093 0.0952169367 4.6760 + 628 -263.4309019763 0.00 1.7919859798 0.0953638949 5.0079 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.136757 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199.693038 s ] [ CPU TIME: 3039.606831 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.136757 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199.693331 s ] [ CPU TIME: 3039.607085 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 0.4649923739446325 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.03097813 +# PT2 -0.39992385 0.00000000 +# rPT2 -0.36510593 0.00000000 +# +# E+PT2 -263.43090198 0.00000000 +# E+rPT2 -263.39608405 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.787023692482410E-002 + E = -263.030978127004 + Variance = 1.79198597982058 + PT norm = 0.308810451474420 + PT2 = -0.399923849293660 + rPT2 = -0.365105926113830 + E+PT2 = -263.430901976298 +/- 0.000000000000000E+000 + E+rPT2 = -263.396084053118 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.37411450886 + Vee = 297.209524577259 + Vecp = 0.000000000000000E+000 + T = 262.882071535877 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4121 -263.51073857 + -0.4516 -263.50324153 + -0.4874 -263.49803766 + -0.5164 -263.50334754 + -0.5380 -263.50827065 + -0.5585 -263.50880811 + -0.5859 -263.50835712 + =========== =================== + +* Number of unique alpha determinants 352 +* Number of unique beta determinants 352 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.112764 s ] [ CPU TIME: 3115.720861 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.124399 s ] [ CPU TIME: 3116.530679 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.152382 s ] [ CPU TIME: 3118.513780 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.161371 s ] [ CPU TIME: 3119.151010 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.161684 s ] [ CPU TIME: 3119.174630 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) 0.2861980348825455E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.0310041500 0.017932 0.159E-01 + 2 -263.0942637343 0.016911 0.230E-03 + 3 -263.0952215261 0.017114 0.115E-04 + 4 -263.0952723860 0.017114 0.560E-06 + 5 -263.0952750305 0.017127 0.549E-07 + 6 -263.0952752611 0.017123 0.268E-08 + 7 -263.0952752726 0.017120 0.135E-09 + 8 -263.0952752732 0.017120 0.745E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.138588 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.268401 s ] [ CPU TIME: 3126.758463 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.138588 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.268763 s ] [ CPU TIME: 3126.785610 s ] <<<<< .. + +* Energy of state 1 -263.0952752731647 +* S^2 of state 1 0.1711993946761837E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.844639 s ] [ CPU TIME: 3152.826387 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.845047 s ] [ CPU TIME: 3152.854932 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 54 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0952752731647 + +.. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.505371 s ] [ CPU TIME: 3189.780147 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.505664 s ] [ CPU TIME: 3189.780389 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 54 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1970351338386536E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4366933372 0.146E-03 1.5998167813 0.0786009180 2.4014 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.140247 GB ] [ VIRT MEM : 36.926006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.950383 s ] [ CPU TIME: 3434.810104 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.140247 GB ] [ VIRT MEM : 36.926006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.950677 s ] [ CPU TIME: 3434.810348 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 54 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5464999853056356 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.09527527 +# PT2 -0.34157818 0.00017681 +# rPT2 -0.31668033 0.00016392 +# +# E+PT2 -263.43685345 0.00017681 +# E+rPT2 -263.41195561 0.00016392 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.711993946761837E-002 + E = -263.095275273165 + Variance = 1.60104258928586 + PT norm = 0.280395047223440 + PT2 = -0.341578180714902 + rPT2 = -0.316680334966888 + E+PT2 = -263.436853453880 +/- 1.768050435474356E-004 + E+rPT2 = -263.411955608132 +/- 1.639176141088756E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.38484089785 + Vee = 297.123421288033 + Vecp = 0.000000000000000E+000 + T = 262.914604067941 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3651 -263.51574803 + -0.4121 -263.51351249 + -0.4516 -263.50874986 + -0.4874 -263.50444074 + -0.5164 -263.50649706 + -0.5380 -263.50918983 + -0.5585 -263.50943446 + =========== =================== + +* Number of unique alpha determinants 630 +* Number of unique beta determinants 630 + +.. >>>>> [ RES MEM : 13.140358 GB ] [ VIRT MEM : 36.926006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.461004 s ] [ CPU TIME: 3515.859984 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) 0.5380775779485703E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.0953157581 0.017158 0.167E-01 + 2 -263.1607900715 0.019138 0.259E-03 + 3 -263.1617066673 0.019339 0.333E-04 + 4 -263.1617632370 0.019461 0.681E-05 + 5 -263.1617731933 0.019400 0.507E-06 + 6 -263.1617746908 0.019410 0.305E-07 + 7 -263.1617748336 0.019411 0.208E-08 + 8 -263.1617748427 0.019410 0.112E-09 + 9 -263.1617748431 0.019410 0.566E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.144440 GB ] [ VIRT MEM : 37.084557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.556302 s ] [ CPU TIME: 3522.649404 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.144440 GB ] [ VIRT MEM : 37.084557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.556663 s ] [ CPU TIME: 3522.676802 s ] <<<<< .. + +* Energy of state 1 -263.1617748431249 +* S^2 of state 1 0.1941010553724180E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.200358 s ] [ CPU TIME: 3550.589703 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.200750 s ] [ CPU TIME: 3550.618598 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1617748431249 + +.. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 233.860054 s ] [ CPU TIME: 3587.575800 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 233.860350 s ] [ CPU TIME: 3587.576044 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3356690406799316E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4486348202 0.433E-03 1.4327600625 0.0627006642 4.1628 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.151585 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 247.155402 s ] [ CPU TIME: 3957.646990 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.151585 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 247.155700 s ] [ CPU TIME: 3957.647237 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 69 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6239294046557017 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.16177484 +# PT2 -0.28704747 0.00027569 +# rPT2 -0.27010351 0.00025942 +# +# E+PT2 -263.44882231 0.00027569 +# E+rPT2 -263.43187836 0.00025942 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.941010553724180E-002 + E = -263.161774843125 + Variance = 1.43377235661564 + PT norm = 0.250462227019293 + PT2 = -0.287047465682600 + rPT2 = -0.270103513790977 + E+PT2 = -263.448822308808 +/- 2.756940391922131E-004 + E+rPT2 = -263.431878356916 +/- 2.594202618718956E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.40643939009 + Vee = 297.039506495413 + Vecp = 0.000000000000000E+000 + T = 262.953617782832 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3167 -263.54741231 + -0.3651 -263.53275181 + -0.4121 -263.52569140 + -0.4516 -263.51982315 + -0.4874 -263.51493883 + -0.5164 -263.51470720 + -0.5380 -263.51558231 + =========== =================== + +* Number of unique alpha determinants 1124 +* Number of unique beta determinants 1125 + +.. >>>>> [ RES MEM : 13.151852 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.431877 s ] [ CPU TIME: 4022.462860 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) 0.1023816317319870E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.1618170662 0.019445 0.155E-01 + 2 -263.2252017328 0.017239 0.281E-03 + 3 -263.2263826250 0.017791 0.229E-04 + 4 -263.2264415937 0.017747 0.478E-05 + 5 -263.2264476126 0.017789 0.189E-06 + 6 -263.2264482141 0.017778 0.103E-07 + 7 -263.2264482623 0.017771 0.847E-09 + 8 -263.2264482662 0.017770 0.555E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.158245 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.513624 s ] [ CPU TIME: 4028.332639 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.158245 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.514044 s ] [ CPU TIME: 4028.362577 s ] <<<<< .. + +* Energy of state 1 -263.2264482661635 +* S^2 of state 1 0.1777001928663680E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.158577 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.367384 s ] [ CPU TIME: 4071.378058 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.158577 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.367804 s ] [ CPU TIME: 4071.408826 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.2264482661635 + +.. >>>>> [ RES MEM : 13.158829 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.032015 s ] [ CPU TIME: 4108.490330 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.158829 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.032327 s ] [ CPU TIME: 4108.490591 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6129326820373535E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4642986385 0.434E-03 1.2773888075 0.0489314013 7.8099 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.201241 GB ] [ VIRT MEM : 37.093021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 277.370723 s ] [ CPU TIME: 4793.632988 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.201241 GB ] [ VIRT MEM : 37.093021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 277.371038 s ] [ CPU TIME: 4793.633250 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 85 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6935825691623035 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.22644827 +# PT2 -0.23763095 0.00016564 +# rPT2 -0.22654761 0.00015791 +# +# E+PT2 -263.46407921 0.00016564 +# E+rPT2 -263.45299587 0.00015791 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.777001928663680E-002 + E = -263.226448266164 + Variance = 1.27420469650841 + PT norm = 0.221184970922445 + PT2 = -0.237630946510306 + rPT2 = -0.226547605283471 + E+PT2 = -263.464079212674 +/- 1.656376595715584E-004 + E+rPT2 = -263.452995871447 +/- 1.579121561049197E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.41972903874 + Vee = 296.956900959865 + Vecp = 0.000000000000000E+000 + T = 262.984839543997 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2701 -263.56283453 + -0.3167 -263.55563539 + -0.3651 -263.54450209 + -0.4121 -263.53690759 + -0.4516 -263.53077411 + -0.4874 -263.52567938 + -0.5164 -263.52415025 + =========== =================== + +* Number of unique alpha determinants 2016 +* Number of unique beta determinants 2018 + +.. >>>>> [ RES MEM : 13.201862 GB ] [ VIRT MEM : 37.093021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 283.402249 s ] [ CPU TIME: 4873.487163 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) 0.1966638490557671E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.2264894442 0.017783 0.146E-01 + 2 -263.2863340764 0.014305 0.346E-03 + 3 -263.2878409945 0.015228 0.243E-04 + 4 -263.2879523099 0.015521 0.255E-05 + 5 -263.2879634353 0.015609 0.297E-06 + 6 -263.2879644625 0.015619 0.225E-07 + 7 -263.2879645642 0.015616 0.251E-08 + 8 -263.2879645760 0.015614 0.279E-09 + 9 -263.2879645773 0.015613 0.355E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.217762 GB ] [ VIRT MEM : 37.329418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 283.599442 s ] [ CPU TIME: 4887.634331 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.214840 GB ] [ VIRT MEM : 37.324829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 283.600259 s ] [ CPU TIME: 4887.693437 s ] <<<<< .. + +* Energy of state 1 -263.2879645772751 +* S^2 of state 1 0.1561335093684279E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.216972 GB ] [ VIRT MEM : 37.323006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.855660 s ] [ CPU TIME: 4929.676312 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.216972 GB ] [ VIRT MEM : 37.323006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.856078 s ] [ CPU TIME: 4929.706302 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.2879645772751 + +.. >>>>> [ RES MEM : 13.212070 GB ] [ VIRT MEM : 37.318417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 288.892740 s ] [ CPU TIME: 4973.221424 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.212070 GB ] [ VIRT MEM : 37.318417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 288.893071 s ] [ CPU TIME: 4973.221700 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 +* Number of tasks 10568 +* Number of fragmented tasks 328 +* Number of threads for PT2 72 +* Memory (Gb) 0.1167822659015656 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4813855245 0.651E-03 1.1373099943 0.0365125997 8.0065 + 7 -263.4819358620 0.366E-03 1.1396468614 0.0366177787 9.5130 + 8 -263.4818223155 0.364E-03 1.1392710369 0.0365940502 10.9808 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.347885 GB ] [ VIRT MEM : 37.451614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 310.323618 s ] [ CPU TIME: 5852.610465 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.347885 GB ] [ VIRT MEM : 37.451614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 310.323938 s ] [ CPU TIME: 5852.610733 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 100 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7543573254646256 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.28796458 +# PT2 -0.19385774 0.00036445 +# rPT2 -0.18701413 0.00035158 +# +# E+PT2 -263.48182232 0.00036445 +# E+rPT2 -263.47497871 0.00035158 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.561335093684279E-002 + E = -263.287964577275 + Variance = 1.13927103690303 + PT norm = 0.191295713959273 + PT2 = -0.193857738189512 + rPT2 = -0.187014133600324 + E+PT2 = -263.481822315465 +/- 3.644488442834139E-004 + E+rPT2 = -263.474978710875 +/- 3.515829983978919E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.51874078994 + Vee = 296.941346730713 + Vecp = 0.000000000000000E+000 + T = 263.037889213237 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2265 -263.57896911 + -0.2701 -263.57136468 + -0.3167 -263.56421614 + -0.3651 -263.55478281 + -0.4121 -263.54737070 + -0.4516 -263.54129283 + -0.4874 -263.53619357 + =========== =================== + +* Number of unique alpha determinants 3960 +* Number of unique beta determinants 3960 + +.. >>>>> [ RES MEM : 13.349220 GB ] [ VIRT MEM : 37.447708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 316.423203 s ] [ CPU TIME: 5935.328470 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) 0.3898367658257484E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.2879763443 0.015615 0.115E-01 + 2 -263.3380450349 0.010038 0.355E-03 + 3 -263.3394119902 0.010470 0.619E-04 + 4 -263.3395463164 0.010572 0.184E-04 + 5 -263.3395791129 0.010758 0.216E-05 + 6 -263.3395871285 0.010884 0.200E-06 + 7 -263.3395880401 0.010928 0.186E-07 + 8 -263.3395881252 0.010939 0.177E-08 + 9 -263.3395881335 0.010942 0.201E-09 + 10 -263.3395881345 0.010942 0.249E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.374718 GB ] [ VIRT MEM : 37.777184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 317.000086 s ] [ CPU TIME: 5976.750676 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.364750 GB ] [ VIRT MEM : 37.763313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 317.001855 s ] [ CPU TIME: 5976.878998 s ] <<<<< .. + +* Energy of state 1 -263.3395881344512 +* S^2 of state 1 0.1094234914542903E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.368469 GB ] [ VIRT MEM : 37.763313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 319.281682 s ] [ CPU TIME: 6025.999998 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.368469 GB ] [ VIRT MEM : 37.763313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 319.282142 s ] [ CPU TIME: 6026.032834 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.3395881344512 + +.. >>>>> [ RES MEM : 13.367638 GB ] [ VIRT MEM : 37.759407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 322.295639 s ] [ CPU TIME: 6069.551993 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.367638 GB ] [ VIRT MEM : 37.759407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 322.295987 s ] [ CPU TIME: 6069.552286 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21172 +* Number of fragmented tasks 346 +* Number of threads for PT2 72 +* Memory (Gb) 0.2277225911617279 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4977447429 0.116E-02 1.0199274362 0.0270387576 10.8829 + 5 -263.4976228578 0.691E-03 1.0191422679 0.0270269561 12.0086 + 7 -263.4974177110 0.428E-03 1.0176405368 0.0269991218 13.9478 + 9 -263.4975193601 0.275E-03 1.0184774683 0.0270106043 15.5875 + 11 -263.4974292823 0.306E-03 1.0171738858 0.0270094098 16.6035 + 12 -263.4975271291 0.298E-03 1.0177973513 0.0270245229 17.8820 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.567604 GB ] [ VIRT MEM : 37.931564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351.434315 s ] [ CPU TIME: 7504.644402 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.567604 GB ] [ VIRT MEM : 37.931564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 351.434662 s ] [ CPU TIME: 7504.644697 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 0.8025532845489813 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.33958813 +# PT2 -0.15815907 0.00031032 +# rPT2 -0.15399461 0.00030215 +# +# E+PT2 -263.49774721 0.00031032 +# E+rPT2 -263.49358274 0.00030215 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 1.094234914542903E-002 + E = -263.339588134451 + Variance = 1.02019836460509 + PT norm = 0.164447422105473 + PT2 = -0.158159074574103 + rPT2 = -0.153994605444699 + E+PT2 = -263.497747209025 +/- 3.103198536566086E-004 + E+rPT2 = -263.493582739896 +/- 3.021488558540842E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540268716 + Ven = -1032.53950097241 + Vee = 296.887674805878 + Vecp = 0.000000000000000E+000 + T = 263.060697763366 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1870 -263.58034716 + -0.2265 -263.57966402 + -0.2701 -263.57495765 + -0.3167 -263.56929958 + -0.3651 -263.56162739 + -0.4121 -263.55501413 + -0.4516 -263.54940887 + =========== =================== + diff --git a/pyrimidine/cc-pvdz/pyrimidine.mo b/pyrimidine/cc-pvdz/pyrimidine.mo new file mode 100644 index 0000000..69ab230 --- /dev/null +++ b/pyrimidine/cc-pvdz/pyrimidine.mo @@ -0,0 +1,11442 @@ +[ +5.754567750162546e-06, +-4.564519030480769e-04, +-2.418709899886458e-03, +8.227635632858384e-16, +-3.543757332448222e-05, +2.739888965166967e-06, +2.958036894483429e-16, +1.041532394906504e-03, +1.399900483173139e-03, +-2.045422952915976e-04, +-6.536137449481152e-16, 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/users/p18005/veril/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 62560 -ocomm= ++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/veril/tmpdir/qp2 ++++ cd /users/p18005/veril/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 +++ WD=/users/p18005/veril/tmpdir/Ec/pyrimidine/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 62560 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 62560 -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 62560 -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 62560 -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 62560 -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 62560 -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 62560 -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 62560 -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/pyrimidine/cc-pvdz +++ [[ -z /tmpdir/veril/qp2 ]] ++ set -e ++ ./localize.sh pyrimidine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyrimidine + +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: [1,2,3,4,5,6,] +Occupied: [7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,] +Virtual: [22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,] +Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,] +Pi occ: [19,20,21,] +Sigma vir: [25,26,27,28,29,30,31,32,33,34,35,36,37,38,40,44,45,47,49,51,52,57,58,60,61,62,63,64,65,66,67,70,71,72,73,76,77,78,79,82,83,87,88,89,91,92,93,94,95,96,97,98,99,100,101,102,103,104,] +Pi vir: [22,23,24,39,41,42,43,46,48,50,53,54,55,56,59,68,69,74,75,80,81,84,85,86,90,] + +0 28.956935 0.784615 1.109929 0.001682 +1 39.188715 0.784609 0.026579 0.000040 +2 39.191268 -0.013627 0.018305 0.000028 +3 39.193424 -0.012521 0.004639 0.000007 +4 39.193674 -0.002170 0.003479 0.000005 +5 39.193742 -0.001291 0.002960 0.000004 +6 39.193819 -0.001236 0.002389 0.000004 +7 39.193836 -0.001150 0.001751 0.000003 +8 39.193874 -0.001029 0.000973 0.000001 +9 39.193884 0.000500 0.000669 0.000001 +10 39.193885 -0.000358 0.000437 0.000001 +11 39.193887 0.000204 0.000329 0.000000 +12 39.193887 -0.000154 0.000247 0.000000 +13 39.193887 0.000153 0.000119 0.000000 +14 39.193888 -0.000084 0.000003 0.000000 +15 39.193888 0.000001 0.000002 0.000000 +0 5.234946 -0.785142 6.131247 0.004645 +1 10.080507 0.785106 5.409808 0.004098 +2 15.009367 0.783853 4.927596 0.003733 +3 16.582467 0.783249 4.674926 0.003542 +4 21.595764 -0.783162 4.778111 0.003620 +5 26.429830 -0.773696 4.762295 0.003608 +6 31.280061 0.771974 4.523864 0.003427 +7 32.782240 0.768919 4.190621 0.003175 +8 34.285806 0.768616 3.828563 0.002900 +9 35.967238 -0.676732 3.749660 0.002841 +10 37.651938 -0.674503 3.643317 0.002760 +11 39.568665 -0.631846 3.777108 0.002861 +12 41.151557 0.765734 3.813018 0.002889 +13 41.721222 -0.711401 3.448142 0.002612 +14 42.062028 -0.703590 3.205597 0.002428 +15 45.942278 0.687268 3.058957 0.002317 +16 47.923118 0.622221 2.844519 0.002155 +17 48.707063 0.702904 2.687172 0.002036 +18 54.904225 -0.555744 2.285866 0.001732 +19 59.798066 0.432534 2.232658 0.001691 +20 61.063039 -0.676986 2.075013 0.001572 +21 61.867834 0.418349 2.009388 0.001522 +22 62.527210 -0.404548 1.912596 0.001449 +23 62.911207 0.374532 1.818818 0.001378 +24 68.719000 0.357723 1.641408 0.001243 +25 71.375071 -0.329715 1.559101 0.001181 +26 76.582127 0.311547 1.458648 0.001105 +27 78.623515 -0.288846 1.373036 0.001040 +28 82.525018 -0.279772 1.294397 0.000981 +29 85.225491 -0.249760 1.242302 0.000941 +30 89.257241 -0.239465 1.191382 0.000903 +31 90.600419 -0.223782 1.159971 0.000879 +32 91.119720 0.237626 1.126314 0.000853 +33 93.913902 -0.216614 1.086034 0.000823 +34 94.942857 -0.201662 1.030283 0.000781 +35 96.314559 -0.168678 0.992356 0.000752 +36 96.607520 -0.168008 0.979999 0.000742 +37 96.777311 0.169064 0.953719 0.000723 +38 98.023682 0.162291 0.927087 0.000702 +39 99.002577 -0.160497 0.889044 0.000674 +40 99.546879 -0.154909 0.860548 0.000652 +41 100.302970 -0.154547 0.828100 0.000627 +42 100.969001 0.148261 0.801077 0.000607 +43 102.260665 0.144254 0.776971 0.000589 +44 102.757457 0.139971 0.743670 0.000563 +45 103.526016 0.138077 0.715723 0.000542 +46 104.206975 0.132310 0.694453 0.000526 +47 104.299041 0.131402 0.667070 0.000505 +48 104.623298 -0.119255 0.651045 0.000493 +49 105.050390 0.118771 0.628987 0.000477 +50 105.181091 -0.109240 0.608793 0.000461 +51 105.478219 0.106864 0.597376 0.000453 +52 105.598896 -0.107156 0.585035 0.000443 +53 105.691109 0.099981 0.569604 0.000432 +54 106.848637 0.100358 0.556976 0.000422 +55 107.000263 -0.112961 0.532815 0.000404 +56 107.041237 0.097395 0.517919 0.000392 +57 107.103986 -0.098834 0.501852 0.000380 +58 107.207578 0.100613 0.484055 0.000367 +59 107.580345 0.095120 0.468037 0.000355 +60 108.099016 -0.089369 0.452364 0.000343 +61 108.362718 0.091671 0.433974 0.000329 +62 108.551896 0.087774 0.416920 0.000316 +63 108.798956 -0.080911 0.396380 0.000300 +64 108.964627 -0.079648 0.380377 0.000288 +65 109.027483 -0.076182 0.363120 0.000275 +66 109.390299 -0.074285 0.346506 0.000263 +67 109.548421 0.071211 0.331456 0.000251 +68 109.727416 -0.071092 0.314212 0.000238 +69 110.128785 0.065527 0.300598 0.000228 +70 110.555603 0.064468 0.286658 0.000217 +71 110.595947 0.061809 0.273624 0.000207 +72 110.725665 -0.060318 0.259376 0.000196 +73 110.761245 0.058460 0.247473 0.000187 +74 110.773180 0.049688 0.238653 0.000181 +75 110.941050 -0.048536 0.227626 0.000172 +76 111.017891 -0.045361 0.220337 0.000167 +77 111.040786 0.044516 0.211076 0.000160 +78 111.051783 0.041842 0.198266 0.000150 +79 111.188370 0.041271 0.189481 0.000144 +80 111.279879 -0.040650 0.179173 0.000136 +81 111.323531 0.039999 0.172834 0.000131 +82 111.413802 -0.037244 0.162868 0.000123 +83 111.418738 -0.031848 0.157329 0.000119 +84 111.456165 0.031596 0.150605 0.000114 +85 111.509335 -0.031052 0.144070 0.000109 +86 111.519588 0.030179 0.138438 0.000105 +87 111.530382 -0.031765 0.131036 0.000099 +88 111.534045 0.027528 0.126178 0.000096 +89 111.553065 -0.027330 0.120184 0.000091 +90 111.600928 -0.026218 0.114256 0.000087 +91 111.621536 0.025074 0.108634 0.000082 +92 111.627954 0.023497 0.102914 0.000078 +93 111.668489 0.022512 0.098235 0.000074 +94 111.673173 0.021833 0.093295 0.000071 +95 111.687066 0.020531 0.088749 0.000067 +96 111.708293 -0.019224 0.084314 0.000064 +97 111.717821 -0.019165 0.079335 0.000060 +98 111.726169 0.018150 0.075615 0.000057 +99 111.745425 0.016313 0.071740 0.000054 +100 111.770752 0.015539 0.068308 0.000052 +101 111.772279 -0.015285 0.065822 0.000050 +102 111.778121 -0.014774 0.062142 0.000047 +103 111.792908 0.014564 0.058510 0.000044 +104 111.800173 -0.014150 0.055128 0.000042 +105 111.805368 0.013053 0.052059 0.000039 +106 111.810709 0.012919 0.048615 0.000037 +107 111.818551 -0.011663 0.045852 0.000035 +108 111.824321 -0.011467 0.043071 0.000033 +109 111.834238 -0.010578 0.040491 0.000031 +110 111.834770 0.010442 0.038102 0.000029 +111 111.843524 0.009937 0.035421 0.000027 +112 111.843836 -0.008055 0.033921 0.000026 +113 111.844568 0.008020 0.031991 0.000024 +114 111.851765 0.007698 0.030078 0.000023 +115 111.854025 -0.007327 0.028212 0.000021 +116 111.855154 0.006604 0.026528 0.000020 +117 111.855437 -0.006594 0.025084 0.000019 +118 111.855821 0.005951 0.023595 0.000018 +119 111.856650 0.005438 0.022244 0.000017 +120 111.856789 0.005360 0.021028 0.000016 +121 111.858573 -0.005110 0.019754 0.000015 +122 111.859292 0.004844 0.018639 0.000014 +123 111.860766 -0.004641 0.017415 0.000013 +124 111.861575 0.004386 0.016318 0.000012 +125 111.861732 -0.003699 0.015461 0.000012 +126 111.862170 -0.003478 0.014741 0.000011 +127 111.862868 0.003270 0.013965 0.000011 +128 111.862966 0.003028 0.013348 0.000010 +129 111.863068 0.003095 0.012570 0.000010 +130 111.863333 0.002828 0.011901 0.000009 +131 111.863545 0.002750 0.011265 0.000009 +132 111.863613 -0.002498 0.010664 0.000008 +133 111.863802 -0.002436 0.010156 0.000008 +134 111.864013 -0.002193 0.009670 0.000007 +135 111.864131 -0.002094 0.009259 0.000007 +136 111.864166 0.001811 0.008886 0.000007 +137 111.864370 0.001725 0.008551 0.000006 +138 111.864384 -0.001705 0.008304 0.000006 +139 111.864487 -0.001683 0.007928 0.000006 +140 111.864682 -0.001649 0.007583 0.000006 +141 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-0.000011 0.000240 0.000000 +7432 782.185885 -0.000011 0.000240 0.000000 +7433 782.185885 0.000011 0.000240 0.000000 +7434 782.185885 0.000014 0.000239 0.000000 +7435 782.185885 -0.000011 0.000240 0.000000 +7436 782.185885 0.000019 0.000239 0.000000 +7437 782.185885 -0.000011 0.000239 0.000000 +7438 782.185885 -0.000011 0.000238 0.000000 +7439 782.185885 -0.000010 0.000238 0.000000 +7440 782.185885 0.000010 0.000237 0.000000 +7441 782.185885 -0.000010 0.000237 0.000000 +7442 782.185885 -0.000010 0.000237 0.000000 +7443 782.185885 -0.000010 0.000236 0.000000 +7444 782.185885 0.000011 0.000236 0.000000 +7445 782.185885 0.000010 0.000236 0.000000 +7446 782.185885 0.000010 0.000235 0.000000 +7447 782.185885 -0.000010 0.000235 0.000000 +7448 782.185885 -0.000010 0.000234 0.000000 +7449 782.185885 -0.000010 0.000234 0.000000 +7450 782.185885 -0.000010 0.000233 0.000000 +7451 782.185885 -0.000010 0.000233 0.000000 +7452 782.185885 -0.000010 0.000233 0.000000 +7453 782.185885 -0.000010 0.000232 0.000000 +7454 782.185885 0.000010 0.000232 0.000000 +7455 782.185885 0.000010 0.000232 0.000000 +7456 782.185885 -0.000010 0.000231 0.000000 + +Number of molecular orbitals : 104 +Number of pi orbitals : 28 +Number of occupied pi orbitals : 3 +Number of virtual pi orbitals : 25 +Number of sigma orbitals : 76 +Number of occupied sigma orbitals : 12 +Number of virtual sigma orbitals : 58 + +All MOs before the localization Average : 12.7890714421; Median : 12.2803413979; Variance : 30.8688973836; Standard deviation : 5.5559785262 +All MOs after the localization Average : 3.64419686923; Median : 2.94062932355; Variance : 5.79842817152; Standard deviation : 2.40799256052 + +Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization = + + + + -- 1 -- -- 2 -- -- 3 -- -- 4 -- + 1 5.18634 0.0976181 0.0724847 0.0683573 + 2 5.18643 0.0997869 0.0683573 0.0724847 + 3 0.0976181 5.08167 0.0968772 0.095685 + 4 5.08167 5.08269 0.095685 0.0968772 + 5 5.08269 5.18634 0.0995436 0.0985869 + 6 0.0997869 5.18643 0.0985869 0.0995436 + 7 7.72628 5.33708 2.13902 1.45733 + 8 9.66694 6.36655 2.16614 1.48094 + 9 10.3529 7.06034 2.02516 1.48094 + 10 13.2784 7.63973 2.02513 1.50078 + 11 14.5169 7.72628 2.1834 1.57585 + 12 11.9017 7.73656 1.76932 1.57585 + 13 15.535 7.96614 2.2569 1.60328 + 14 9.75675 8.53864 2.1834 1.60332 + 15 10.8325 8.74551 2.16614 1.61069 + 16 8.74551 8.93986 1.80865 1.61071 + 17 10.2824 8.96844 1.80864 1.6422 + 18 9.96247 9.01946 1.76932 1.6422 + 19 8.93986 9.17187 5.5093 1.76932 + 20 9.90751 9.19614 6.86165 1.76932 + 21 9.46399 9.25974 5.5093 1.80864 + 22 9.59455 9.27061 3.48554 1.80865 + 23 9.27061 9.28947 3.62587 1.82653 + 24 9.28947 9.46399 3.48554 1.82672 + 25 5.33708 9.59455 4.45139 1.82672 + 26 7.06034 9.66694 1.84306 1.84306 + 27 7.73656 9.75675 5.27909 2.02513 + 28 7.63973 9.85327 2.31555 2.02516 + 29 6.36655 9.90751 8.90666 2.10647 + 30 14.677 9.93972 2.28602 2.10649 + 31 10.4903 9.96247 3.25149 2.12072 + 32 12.7407 10.1104 8.77342 2.12078 + 33 11.816 10.2824 5.27907 2.12171 + 34 7.96614 10.3395 8.77343 2.12195 + 35 14.123 10.3529 3.62583 2.12744 + 36 13.8537 10.4113 1.82653 2.12748 + 37 12.7834 10.4301 3.52234 2.13902 + 38 11.7295 10.4903 8.51198 2.14761 + 39 9.17187 10.6556 4.45137 2.1479 + 40 9.25974 10.8325 2.286 2.15589 + 41 8.53864 10.8505 2.31557 2.1559 + 42 12.2757 10.9936 1.82672 2.16614 + 43 9.19614 11.1405 1.82672 2.16614 + 44 12.285 11.1911 4.19607 2.1834 + 45 11.3941 11.2383 3.52227 2.1834 + 46 11.2383 11.2731 3.25155 2.2569 + 47 11.1911 11.3941 8.48674 2.286 + 48 9.01946 11.7295 2.9381 2.28602 + 49 10.4301 11.816 4.46091 2.31555 + 50 10.4113 11.9017 2.96101 2.31557 + 51 9.85327 12.2707 1.48094 2.9381 + 52 10.1104 12.2757 1.48094 2.93811 + 53 12.4375 12.285 6.78853 2.94315 + 54 13.2213 12.4301 1.50078 2.94318 + 55 13.0079 12.4375 7.34264 2.9609 + 56 12.2707 12.4947 1.45733 2.96101 + 57 15.1161 12.5853 4.04244 2.97348 + 58 14.9137 12.6353 4.15722 2.97349 + 59 12.6353 12.7407 2.1559 3.25149 + 60 13.6293 12.7834 5.15483 3.25155 + 61 14.7716 12.9445 7.38509 3.48554 + 62 15.5726 13.0079 2.12748 3.48554 + 63 13.9708 13.08 4.04239 3.52227 + 64 9.93972 13.1749 5.15482 3.52234 + 65 13.1749 13.1868 4.15707 3.62583 + 66 13.3086 13.2119 2.1479 3.62587 + 67 12.5853 13.2213 8.05311 4.04239 + 68 10.9936 13.2784 7.07367 4.04244 + 69 13.08 13.3086 2.97349 4.15707 + 70 15.8367 13.3774 7.34269 4.15722 + 71 15.1514 13.6293 2.12195 4.19607 + 72 10.3395 13.8537 2.9609 4.23708 + 73 8.96844 13.9708 4.23708 4.45137 + 74 16.4956 13.9876 2.12078 4.45139 + 75 13.1868 14.0991 2.97348 4.46091 + 76 13.3774 14.123 2.94318 4.4612 + 77 12.4947 14.1931 2.14761 4.57016 + 78 12.9445 14.5169 2.93811 5.15482 + 79 14.1931 14.677 2.10647 5.15483 + 80 11.1405 14.7716 7.29453 5.27907 + 81 10.6556 14.9137 2.10649 5.27909 + 82 14.0991 15.1161 2.12072 5.5093 + 83 15.2561 15.1514 2.12744 5.5093 + 84 16.264 15.2561 7.0737 6.78834 + 85 12.4301 15.535 8.05267 6.78853 + 86 18.4223 15.5726 1.6422 6.86165 + 87 13.2119 15.8367 2.12171 7.07367 + 88 11.2731 16.0561 1.61071 7.0737 + 89 19.1701 16.264 1.60332 7.29429 + 90 13.9876 16.4956 4.4612 7.29453 + 91 18.5154 16.7555 1.6422 7.34264 + 92 10.8505 18.4223 1.60328 7.34269 + 93 19.1384 18.5154 8.03386 7.38509 + 94 16.7555 19.1384 1.57585 7.9062 + 95 20.4351 19.1701 7.29429 7.90622 + 96 25.6246 19.9068 6.78834 8.03386 + 97 16.0561 20.4351 2.15589 8.05267 + 98 24.0809 23.8824 4.57016 8.05311 + 99 28.4196 24.0809 1.57585 8.1281 + 100 19.9068 25.6246 1.61069 8.48674 + 101 32.7884 27.6448 7.90622 8.51198 + 102 27.6448 28.4196 2.94315 8.77342 + 103 23.8824 32.7884 8.1281 8.77343 + 104 33.984 33.984 7.9062 8.90666 + + +Occupied orbitals : Number of molecular orbitals : 15 +Occupied orbitals before localization Average : 10.7246073689; Median : 9.96246856898; Variance : 4.76852042161; Standard deviation : 2.18369421431 +Occupied orbitals after localization Average : 2.81209831019; Median : 2.16614172541; Variance : 2.76872900708; Standard deviation : 1.66394982108 + + +Core orbitals : Number of molecular orbitals : 6 +Core orbitalses before localization : Average : 11.2405228245; Median : 11.1272935327; Variance : 6.18776099006; Standard deviation : 2.48752105319 +Core orbitals after localization : Average : 2.051360763; Median : 2.08209120854; Variance : 0.0238434141109; Standard deviation : 0.154413128039 + + +Valence orbitals : Number of molecular orbitals : 9 +Valence orbitals before localization : Average : 10.3806637318; Median : 9.90751398072; Variance : 4.14484917241; Standard deviation : 2.03589026532 +Valence rbitals after localization : Average : 3.31925667498; Median : 2.18339939702; Variance : 4.10697160894; Standard deviation : 2.02656645806 + + +Virtual orbitals : Number of molecular orbitals : 89 +Virtual orbitals before localization : Average : 13.1370148252; Median : 12.5852795145; Variance : 34.5230933723; Standard deviation : 5.87563557177 +Virtual orbitals after localization : Average : 3.78443819941; Median : 2.97348487431; Variance : 6.20840518474; Standard deviation : 2.49166714967 + ++ qp set_file pyrimidine.localized ++ case $1 in ++ [[ -d pyrimidine.localized ]] ++ ezfio set_file pyrimidine.localized ++ case $1 in ++ shift ++ _ezfio_set_file pyrimidine.localized ++ _require_first_argument pyrimidine.localized ++ [[ -z pyrimidine.localized ]] ++ return 0 ++ [[ ! -d pyrimidine.localized ]] ++ export EZFIO_FILE=pyrimidine.localized ++ EZFIO_FILE=pyrimidine.localized ++ _ezfio_info 'Set file pyrimidine.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 pyrimidine.localized ]] ++ [[ ! -d pyrimidine.localized ]] ++ _require_first_argument determinants n_states 1 ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants n_states 1 ++ [[ -z n_states ]] ++ [[ -z 1 ]] ++ _ezfio_py set determinants n_states ++ echo 1 ++ 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 pyrimidine.localized ]] ++ [[ ! -d pyrimidine.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 pyrimidine.localized ]] ++ [[ ! -d pyrimidine.localized ]] ++ _require_first_argument determinants s2_eig False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants s2_eig False ++ [[ -z s2_eig ]] ++ [[ -z False ]] ++ _ezfio_py set determinants s2_eig ++ echo False ++ 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 pyrimidine.localized ]] ++ [[ ! -d pyrimidine.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_$@' pyrimidine.localized +++ qp_run fci pyrimidine.localized + 0.02 % in 1 seconds + 50.00 % in 9 seconds + 16.67 % in 7 seconds + 9.09 % in 8 seconds + 4.76 % in 7 seconds + 2.44 % in 6 seconds + 1.23 % in 6 seconds + 0.62 % in 7 seconds + 0.31 % in 7 seconds + 0.16 % in 7 seconds + 0.08 % in 6 seconds + 0.04 % in 7 seconds + 0.02 % in 9 seconds + 0.01 % in 8 seconds +10.45 % in 18 seconds + 0.00 % in 7 seconds + 4.58 % in 17 seconds + \ No newline at end of file diff --git a/pyrrole/cc-pvdz/pyrrole.localized.nofci.out b/pyrrole/cc-pvdz/pyrrole.localized.nofci.out new file mode 100644 index 0000000..66d0e64 --- /dev/null +++ b/pyrrole/cc-pvdz/pyrrole.localized.nofci.out @@ -0,0 +1,591 @@ +Date: 05/12/2020 15:34:35 +=============== +Quantum Package +=============== + +Git Commit: Fix space in size for EZFIO.cfg +Git Date : Fri Oct 16 14:24:01 2020 +0200 +Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b +EZFIO Dir : pyrrole.localized + + +Task server running : tcp://172.28.0.62:41279 +* mo_num 95 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033183 s ] [ CPU TIME: 2.173359 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035175 s ] [ CPU TIME: 2.299192 s ] <<<<< .. + +* N_int 2 + MO map initialized: 10399080 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039215 s ] [ CPU TIME: 2.563368 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049756 s ] [ CPU TIME: 3.279700 s ] <<<<< .. + + AO map initialized : 12753775 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056508 s ] [ CPU TIME: 3.730015 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011383 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060083 s ] [ CPU TIME: 3.970083 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079170 s ] [ CPU TIME: 5.253501 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097991 s ] [ CPU TIME: 6.509082 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102976 s ] [ CPU TIME: 6.846439 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104329 s ] [ CPU TIME: 6.938780 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013119 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.251189 s ] [ CPU TIME: 16.449302 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.254966 s ] [ CPU TIME: 16.706459 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.269458 s ] [ CPU TIME: 17.682634 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.272475 s ] [ CPU TIME: 17.888549 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.121457 0.331670 +C 6.000000 0.000000 -1.121457 0.331670 +C 6.000000 0.000000 0.712108 -0.981660 +C 6.000000 0.000000 -0.712108 -0.981660 +N 7.000000 0.000000 0.000000 1.116217 +H 1.000000 0.000000 0.000000 2.118071 +H 1.000000 0.000000 2.104265 0.766408 +H 1.000000 0.000000 -2.104265 0.766408 +H 1.000000 0.000000 1.358539 -1.840675 +H 1.000000 0.000000 -1.358539 -1.840675 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 79.6760711669922 MB + Number of AO integrals : 6724568 + cpu time : 256.912249000000 s + wall time : 4.11916089057922 s ( x 62.3700447310942 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.098827 GB ] [ VIRT MEM : 5.154263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.248511 s ] [ CPU TIME: 264.317831 s ] <<<<< .. + + Buffers : 29.57607 MB / core + 5.000000 % in 4.13512706756592 s 116.679328918457 MB + Molecular integrals provided: + Size of MO map 116.702827453613 MB + Number of MO integrals: 6098072 + cpu time : 320.764738000000 s + wall time : 5.08996415138245 s ( x 63.0190564137627 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.701355 GB ] [ VIRT MEM : 5.826534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.329487 s ] [ CPU TIME: 585.734179 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.701355 GB ] [ VIRT MEM : 5.826534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.340922 s ] [ CPU TIME: 586.544630 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 83884245 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.326447 GB ] [ VIRT MEM : 6.451538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.823631 s ] [ CPU TIME: 598.515134 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.326447 GB ] [ VIRT MEM : 6.451538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.824252 s ] [ CPU TIME: 598.515594 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.826271 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.196006 s ] [ CPU TIME: 601.878849 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.826511 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.265844 s ] [ CPU TIME: 605.617834 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 3.826511 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.266633 s ] [ CPU TIME: 605.674935 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.827000 GB ] [ VIRT MEM : 11.451546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.267774 s ] [ CPU TIME: 605.749628 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.270005 s ] [ CPU TIME: 605.905994 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.270776 s ] [ CPU TIME: 605.961304 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.272631 s ] [ CPU TIME: 606.093096 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.273477 s ] [ CPU TIME: 606.153536 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.550022 GB ] [ VIRT MEM : 13.351082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.755983 s ] [ CPU TIME: 635.799028 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.550022 GB ] [ VIRT MEM : 13.351082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.785357 s ] [ CPU TIME: 636.444840 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.552906 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.813646 s ] [ CPU TIME: 638.330027 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.552906 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.814874 s ] [ CPU TIME: 638.416136 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 4.553539 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.842810 s ] [ CPU TIME: 639.137402 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.553539 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.845012 s ] [ CPU TIME: 639.291690 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.863699 s ] [ CPU TIME: 640.600928 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.864586 s ] [ CPU TIME: 640.663361 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.876727 s ] [ CPU TIME: 641.511509 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.877556 s ] [ CPU TIME: 641.569806 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.877919 s ] [ CPU TIME: 641.595676 s ] <<<<< .. + +* Nuclear repulsion energy 161.2755758544908 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.888063 s ] [ CPU TIME: 642.304265 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.853744 s ] [ CPU TIME: 657.700167 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.854423 s ] [ CPU TIME: 657.700658 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.862154 s ] [ CPU TIME: 657.701327 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.241402 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.880758 s ] [ CPU TIME: 657.743025 s ] <<<<< .. + +* Energy of state 1 -208.8274218713062 +* 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 : 9.241856 GB ] [ VIRT MEM : 23.105091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.391119 s ] [ CPU TIME: 675.415385 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 23.105091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.392048 s ] [ CPU TIME: 675.481080 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.393664 s ] [ CPU TIME: 675.594757 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.394061 s ] [ CPU TIME: 675.622871 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.394441 s ] [ CPU TIME: 675.649990 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8274218713062 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 90 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 91 92 93 94 95 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 9.243923 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.742959 s ] [ CPU TIME: 693.195663 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 9.243248 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.267419 s ] [ CPU TIME: 706.441915 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.243248 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.242338 s ] [ CPU TIME: 737.253411 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 : 9.243279 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.351993 s ] [ CPU TIME: 739.226604 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2250047640542216E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.82742187 +# PT2 -0.62735499 0.00000000 +# rPT2 -0.53132500 0.00000000 +# +# E+PT2 -209.45477687 0.00000000 +# E+rPT2 -209.35874687 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.827421871306 + Variance = 2.29443166924782 + PT norm = 0.425131536683903 + PT2 = -0.627354994846997 + rPT2 = -0.531325001786831 + E+PT2 = -209.454776866153 +/- 0.000000000000000E+000 + E+rPT2 = -209.358746873093 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 9.243279 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.353807 s ] [ CPU TIME: 739.356784 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 161.275575854491 + Ven = -810.058171854217 + Vee = 231.185390032182 + Vecp = 0.000000000000000E+000 + T = 208.769784096238 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.422851 s ] [ CPU TIME: 744.241434 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.440649 s ] [ CPU TIME: 745.494459 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.444051 s ] [ CPU TIME: 745.729192 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.243729 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.448316 s ] [ CPU TIME: 792.230391 s ] <<<<< .. + +* Energy of state 1 -208.8586920981080 +* 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 : 9.243900 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.005236 s ] [ CPU TIME: 813.122551 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 9.243900 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.005621 s ] [ CPU TIME: 813.150804 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8586920981080 + +.. >>>>> [ RES MEM : 12.681313 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.713541 s ] [ CPU TIME: 844.626383 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.681313 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.713859 s ] [ CPU TIME: 844.626650 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) 0.4932375065982342E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -209.4465648759 0.00 2.1886356982 0.1668771052 0.3555 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.681423 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.316815 s ] [ CPU TIME: 891.563196 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.681423 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.317115 s ] [ CPU TIME: 891.563447 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 0.5633765253928816E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.85869210 +# PT2 -0.58787278 0.00000000 +# rPT2 -0.50380008 0.00000000 +# +# E+PT2 -209.44656488 0.00000000 +# E+rPT2 -209.36249218 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.858692098108 + Variance = 2.18863569816802 + PT norm = 0.408505942664104 + PT2 = -0.587872777760325 + rPT2 = -0.503800078984026 + E+PT2 = -209.446564875868 +/- 0.000000000000000E+000 + E+rPT2 = -209.362492177092 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575854491 + Ven = -810.098481001099 + Vee = 231.139558416770 + Vecp = 0.000000000000000E+000 + T = 208.824654631730 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5313 -209.43104403 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.681431 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.566114 s ] [ CPU TIME: 943.080786 s ] <<<<< .. + +* Energy of state 1 -208.8922658105512 +* 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 : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.116950 s ] [ CPU TIME: 963.723990 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.117333 s ] [ CPU TIME: 963.752132 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8922658105512 + +.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.756845 s ] [ CPU TIME: 993.173138 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.757131 s ] [ CPU TIME: 993.173384 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 diff --git a/pyrrole/cc-pvdz/pyrrole.mo b/pyrrole/cc-pvdz/pyrrole.mo new file mode 100644 index 0000000..1b617eb --- /dev/null +++ b/pyrrole/cc-pvdz/pyrrole.mo @@ -0,0 +1,9502 @@ +[ +-1.753296353883353e-05, +1.518698084408272e-04, +3.050677537861135e-03, +2.477088077707947e-16, +-1.537767244297868e-04, +1.819908768009549e-04, +3.533752968263249e-16, +-2.151643071827701e-03, +6.461473007099104e-05, +5.430417059976157e-05, +8.033117149850897e-16, +-6.772785429760503e-17, +-9.534774523991654e-05, +2.473389866884013e-04, 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+6.909822884768087e-03, +-4.255334586897104e-02, +4.354996431919696e-02, +-8.406665556273401e-14, +2.377449259454266e-02, +-1.714709824772186e-02, +-1.364796147680830e-02, +-3.131054843427483e-02, +8.251423699024334e-14, +-3.470744168841187e-03, +7.463561248529607e-03, +] diff --git a/pyrrole/cc-pvdz/slurm-508625.out b/pyrrole/cc-pvdz/slurm-508625.out new file mode 100644 index 0000000..15b1111 --- /dev/null +++ b/pyrrole/cc-pvdz/slurm-508625.out @@ -0,0 +1,8324 @@ ++ INPUT=pyrrole ++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc +++ QP_ROOT=/NOT/FOUND +++ case "$(ps -p $$ -ocomm=)" in ++++ ps -p 14940 -ocomm= ++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]' +++ QP_ROOT=/users/p18005/veril/tmpdir/qp2 ++++ cd /users/p18005/veril/tmpdir/qp2 ++++ pwd -P +++ export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 +++ WD=/users/p18005/veril/tmpdir/Ec/pyrrole/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 14940 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ for SCRIPT in '*.rc' +++ source configure.rc ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 14940 -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 14940 -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 14940 -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 14940 -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 14940 -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 14940 -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 14940 -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/pyrrole/cc-pvdz +++ [[ -z /tmpdir/veril/qp2 ]] ++ set -e ++ ./localize.sh pyrrole.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyrrole + +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: [19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,] +Sigma occ: [6,7,8,9,10,11,12,13,15,16,] +Pi occ: [14,17,18,] +Sigma vir: [21,22,23,24,25,26,27,28,29,30,32,33,36,37,40,41,45,46,49,50,51,52,53,54,56,57,59,60,61,63,64,65,67,69,71,74,75,76,77,79,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,] +Pi vir: [19,20,31,34,35,38,39,42,43,44,47,48,55,58,62,66,68,70,72,73,78,80,] + +0 15.734434 0.784685 1.109893 0.002220 +1 24.714188 0.784681 0.031012 0.000062 +2 24.717382 -0.015376 0.022112 0.000044 +3 24.720576 0.015374 0.004022 0.000008 +4 24.720743 -0.002144 0.002643 0.000005 +5 24.720806 -0.001344 0.001837 0.000004 +6 24.720826 -0.001224 0.000616 0.000001 +7 24.720830 -0.000338 0.000388 0.000001 +8 24.720832 -0.000197 0.000270 0.000001 +9 24.720832 0.000182 0.000078 0.000000 +10 24.720832 -0.000047 0.000042 0.000000 +11 24.720832 0.000030 0.000001 0.000000 +12 24.720832 0.000001 0.000000 0.000000 +0 9.288923 -0.784980 4.337223 0.004337 +1 12.024815 -0.784819 4.039866 0.004040 +2 17.836966 0.784080 3.761877 0.003762 +3 19.579636 0.784406 3.679213 0.003679 +4 20.655955 0.783893 3.495893 0.003496 +5 22.413624 -0.781751 3.266796 0.003267 +6 25.958245 -0.751786 3.045375 0.003045 +7 29.273627 -0.746484 2.845037 0.002845 +8 33.213056 0.659647 2.912842 0.002913 +9 33.407121 -0.712579 2.725713 0.002726 +10 35.049346 0.660965 2.562888 0.002563 +11 38.873495 -0.581439 2.499028 0.002499 +12 40.967375 0.625327 2.380084 0.002380 +13 45.082029 0.549614 2.232090 0.002232 +14 47.080675 0.539538 2.029487 0.002029 +15 48.082752 -0.499989 1.882811 0.001883 +16 49.020195 0.455532 1.747356 0.001747 +17 49.601510 -0.416500 1.694543 0.001695 +18 50.794703 0.444922 1.649162 0.001649 +19 54.537675 -0.368407 1.529800 0.001530 +20 54.994660 0.326716 1.445184 0.001445 +21 55.452845 0.322179 1.344431 0.001344 +22 56.168687 0.314562 1.263673 0.001264 +23 58.423859 0.276615 1.236485 0.001236 +24 60.644852 -0.285315 1.152653 0.001153 +25 61.242456 0.275238 1.084202 0.001084 +26 61.808364 0.247241 1.050482 0.001050 +27 64.256995 -0.234562 0.973456 0.000973 +28 65.076697 -0.212274 0.941375 0.000941 +29 65.936701 -0.204769 0.884364 0.000884 +30 66.278663 -0.200608 0.852015 0.000852 +31 67.547194 -0.187814 0.825122 0.000825 +32 69.242211 -0.186949 0.791182 0.000791 +33 69.559842 0.170346 0.763026 0.000763 +34 72.068662 -0.169040 0.718331 0.000718 +35 72.715713 0.165776 0.673200 0.000673 +36 74.871842 0.157298 0.632413 0.000632 +37 75.548028 0.152731 0.586895 0.000587 +38 76.287557 -0.135107 0.553413 0.000553 +39 76.908572 -0.131494 0.515157 0.000515 +40 78.095406 0.120878 0.488803 0.000489 +41 78.406466 -0.112033 0.468875 0.000469 +42 78.537222 0.110091 0.441598 0.000442 +43 78.654505 0.103518 0.420109 0.000420 +44 78.914547 0.100976 0.391629 0.000392 +45 79.260982 -0.099290 0.367658 0.000368 +46 79.566845 -0.092418 0.339785 0.000340 +47 79.620418 -0.088623 0.312750 0.000313 +48 79.944817 0.087746 0.288770 0.000289 +49 80.023118 0.084446 0.258186 0.000258 +50 80.072440 0.071141 0.236541 0.000237 +51 80.196955 0.058586 0.222955 0.000223 +52 80.312955 0.055266 0.210226 0.000210 +53 80.346164 0.054729 0.195968 0.000196 +54 80.463091 -0.052642 0.183258 0.000183 +55 80.558234 -0.050535 0.167543 0.000168 +56 80.576527 -0.049786 0.153371 0.000153 +57 80.703540 0.038312 0.142237 0.000142 +58 80.836613 -0.038201 0.131571 0.000132 +59 80.852886 0.037949 0.120536 0.000121 +60 80.863001 0.030489 0.112553 0.000113 +61 80.868054 -0.026087 0.106803 0.000107 +62 80.874684 0.024906 0.100281 0.000100 +63 80.901004 -0.024797 0.094017 0.000094 +64 80.922514 0.023980 0.087714 0.000088 +65 80.944184 -0.022350 0.081697 0.000082 +66 80.971358 0.021279 0.075694 0.000076 +67 80.976815 0.021441 0.069282 0.000069 +68 81.000299 0.020864 0.062598 0.000063 +69 81.014868 0.015580 0.058522 0.000059 +70 81.020207 0.014729 0.054562 0.000055 +71 81.026268 0.013916 0.050860 0.000051 +72 81.030691 0.013407 0.047186 0.000047 +73 81.035214 0.013057 0.043250 0.000043 +74 81.037032 0.012898 0.039097 0.000039 +75 81.051010 0.012043 0.035162 0.000035 +76 81.057116 -0.011846 0.031265 0.000031 +77 81.060648 0.011657 0.026239 0.000026 +78 81.068105 0.008795 0.023014 0.000023 +79 81.069252 -0.006654 0.021195 0.000021 +80 81.069755 0.006866 0.018836 0.000019 +81 81.070020 -0.006152 0.016848 0.000017 +82 81.071440 0.005747 0.014732 0.000015 +83 81.072966 0.004194 0.013510 0.000014 +84 81.073563 0.003992 0.012367 0.000012 +85 81.074352 0.003605 0.011379 0.000011 +86 81.074467 -0.003192 0.010431 0.000010 +87 81.074576 -0.003117 0.009540 0.000010 +88 81.074901 -0.002931 0.008575 0.000009 +89 81.074967 -0.002359 0.007791 0.000008 +90 81.075006 0.001920 0.007301 0.000007 +91 81.075225 -0.001897 0.006787 0.000007 +92 81.075247 0.001731 0.006385 0.000006 +93 81.075278 0.001664 0.005941 0.000006 +94 81.075376 -0.001637 0.005469 0.000005 +95 81.075469 0.001559 0.005037 0.000005 +96 81.075551 0.001393 0.004658 0.000005 +97 81.075690 -0.001265 0.004286 0.000004 +98 81.075701 0.001196 0.003954 0.000004 +99 81.075759 -0.001169 0.003608 0.000004 +100 81.075772 -0.001115 0.003282 0.000003 +101 81.075806 0.001036 0.002898 0.000003 +102 81.075815 0.000878 0.002612 0.000003 +103 81.075842 -0.000852 0.002325 0.000002 +104 81.075883 -0.000829 0.002012 0.000002 +105 81.075888 -0.000678 0.001781 0.000002 +106 81.075900 0.000564 0.001599 0.000002 +107 81.075903 -0.000517 0.001419 0.000001 +108 81.075908 0.000358 0.001329 0.000001 +109 81.075909 -0.000343 0.001232 0.000001 +110 81.075912 -0.000339 0.001132 0.000001 +111 81.075916 -0.000327 0.001024 0.000001 +112 81.075917 -0.000308 0.000930 0.000001 +113 81.075925 -0.000298 0.000827 0.000001 +114 81.075926 -0.000264 0.000737 0.000001 +115 81.075927 -0.000219 0.000680 0.000001 +116 81.075928 -0.000219 0.000608 0.000001 +117 81.075929 -0.000201 0.000534 0.000001 +118 81.075930 0.000169 0.000478 0.000000 +119 81.075930 -0.000157 0.000423 0.000000 +120 81.075931 -0.000133 0.000384 0.000000 +121 81.075931 0.000104 0.000354 0.000000 +122 81.075931 -0.000104 0.000324 0.000000 +123 81.075932 0.000090 0.000298 0.000000 +124 81.075932 0.000087 0.000273 0.000000 +125 81.075932 0.000083 0.000247 0.000000 +126 81.075933 0.000086 0.000217 0.000000 +127 81.075933 -0.000079 0.000185 0.000000 +128 81.075933 -0.000063 0.000164 0.000000 +129 81.075934 0.000062 0.000141 0.000000 +130 81.075934 -0.000038 0.000128 0.000000 +131 81.075934 -0.000035 0.000120 0.000000 +132 81.075934 0.000033 0.000110 0.000000 +133 81.075934 0.000028 0.000102 0.000000 +134 81.075934 0.000027 0.000095 0.000000 +135 81.075934 0.000027 0.000087 0.000000 +136 81.075934 0.000024 0.000080 0.000000 +137 81.075934 0.000022 0.000074 0.000000 +138 81.075934 -0.000021 0.000068 0.000000 +139 81.075934 -0.000019 0.000062 0.000000 +140 81.075934 0.000019 0.000057 0.000000 +141 81.075934 0.000018 0.000051 0.000000 +142 81.075934 0.000016 0.000045 0.000000 +143 81.075934 -0.000016 0.000039 0.000000 +144 81.075934 0.000012 0.000036 0.000000 +145 81.075934 0.000011 0.000032 0.000000 +146 81.075934 -0.000009 0.000029 0.000000 +0 2.778215 0.783814 1.042844 0.003476 +1 6.547699 0.522020 0.691144 0.002304 +2 8.388965 -0.437514 0.213210 0.000711 +3 8.638036 0.131089 0.078742 0.000262 +4 8.670347 -0.046883 0.029467 0.000098 +5 8.675240 -0.017949 0.011206 0.000037 +6 8.675815 0.006409 0.005020 0.000017 +7 8.675976 0.003274 0.001305 0.000004 +8 8.675984 0.000756 0.000567 0.000002 +9 8.675986 0.000366 0.000154 0.000001 +10 8.675987 -0.000085 0.000076 0.000000 +11 8.675987 0.000050 0.000018 0.000000 +12 8.675987 0.000012 0.000005 0.000000 +13 8.675987 0.000003 0.000003 0.000000 +0 25.798730 0.785327 8.483057 0.003856 +1 28.008128 0.785217 7.865184 0.003575 +2 41.456134 0.785004 7.295265 0.003316 +3 42.092558 -0.784588 7.058113 0.003208 +4 43.392909 0.784446 6.476980 0.002944 +5 49.330119 0.784409 6.311685 0.002869 +6 50.454818 0.784112 5.804699 0.002638 +7 51.970352 0.784011 5.634850 0.002561 +8 52.203234 0.783822 5.576063 0.002535 +9 54.485450 0.779149 5.650822 0.002569 +10 57.299686 0.763214 5.374977 0.002443 +11 60.124592 -0.762217 5.057415 0.002299 +12 60.510545 -0.764457 5.017821 0.002281 +13 61.585449 -0.757365 5.025524 0.002284 +14 61.913411 -0.750147 4.990726 0.002269 +15 61.925471 0.744165 4.798694 0.002181 +16 70.113907 -0.725373 4.568175 0.002076 +17 72.733465 0.685803 4.699829 0.002136 +18 72.906771 -0.755968 4.672899 0.002124 +19 72.937751 0.653493 4.617079 0.002099 +20 78.420356 -0.646280 4.514993 0.002052 +21 83.805392 0.640610 4.475915 0.002035 +22 84.669042 0.637586 4.386032 0.001994 +23 86.395290 -0.773247 4.381064 0.001991 +24 87.284151 0.716712 4.481575 0.002037 +25 88.068505 -0.637655 4.422381 0.002010 +26 88.382093 0.629776 4.408138 0.002004 +27 89.256468 -0.606114 4.492709 0.002042 +28 89.424295 0.723551 4.364241 0.001984 +29 89.865778 -0.706209 4.184527 0.001902 +30 90.071049 0.570546 4.250510 0.001932 +31 90.206915 0.677012 4.118366 0.001872 +32 91.860681 0.738885 4.020291 0.001827 +33 92.923599 0.694008 4.081383 0.001855 +34 94.058627 -0.633166 4.162303 0.001892 +35 94.241369 -0.757806 3.945882 0.001794 +36 94.753433 -0.625478 3.837869 0.001744 +37 94.861845 -0.581176 3.747850 0.001704 +38 95.124122 0.518854 3.690966 0.001678 +39 95.989585 -0.518174 3.619565 0.001645 +40 96.590773 -0.485171 3.702202 0.001683 +41 96.678057 -0.722864 3.522184 0.001601 +42 96.788935 0.469105 3.541355 0.001610 +43 96.811180 -0.670332 3.495318 0.001589 +44 97.962772 -0.543921 3.653266 0.001661 +45 98.109357 -0.766643 3.598069 0.001635 +46 98.293669 -0.690901 3.490763 0.001587 +47 98.362934 0.637445 3.420646 0.001555 +48 98.445897 0.518656 3.358802 0.001527 +49 98.533062 0.463509 3.351059 0.001523 +50 98.583612 -0.467115 3.283180 0.001492 +51 98.757844 0.462213 3.217824 0.001463 +52 99.632223 -0.444610 3.280073 0.001491 +53 99.689301 -0.653873 3.140784 0.001428 +54 101.701894 -0.412156 3.245564 0.001475 +55 101.946851 -0.614607 3.143984 0.001429 +56 102.001699 0.487844 3.099877 0.001409 +57 102.905897 0.438861 3.172970 0.001442 +58 103.002308 -0.452043 3.065586 0.001393 +59 106.250120 0.423669 3.313569 0.001506 +60 106.307667 0.684911 3.139782 0.001427 +61 106.358691 0.410009 3.093426 0.001406 +62 106.382110 0.408448 3.069688 0.001395 +63 107.084588 0.369839 3.217831 0.001463 +64 107.094086 -0.653589 3.117842 0.001417 +65 107.136274 -0.550244 3.130725 0.001423 +66 107.159460 -0.560481 3.024817 0.001375 +67 107.174866 -0.357398 3.009725 0.001368 +68 107.733633 -0.376912 2.935211 0.001334 +69 110.579508 0.356767 2.998761 0.001363 +70 110.621990 0.505771 2.900926 0.001319 +71 111.511653 0.355856 3.304682 0.001502 +72 111.596217 -0.767584 3.176347 0.001444 +73 111.629343 0.731848 3.054753 0.001389 +74 111.650680 0.670451 2.907322 0.001322 +75 111.658849 -0.471173 2.986317 0.001357 +76 111.701454 -0.709788 2.804817 0.001275 +77 114.278478 0.391224 2.785232 0.001266 +78 114.366249 -0.387397 2.755201 0.001252 +79 116.754084 -0.367206 2.753742 0.001252 +80 116.780023 0.405490 2.705990 0.001230 +81 116.859925 -0.364107 2.661528 0.001210 +82 119.302542 -0.362744 2.653534 0.001206 +83 119.314524 0.430052 2.572070 0.001169 +84 120.320868 0.336118 2.609162 0.001186 +85 120.900633 -0.498823 2.702374 0.001228 +86 121.069505 -0.602975 2.639804 0.001200 +87 122.200687 -0.477250 2.536634 0.001153 +88 122.270599 -0.431903 2.458860 0.001118 +89 122.449364 -0.374498 2.398437 0.001090 +90 122.492234 0.326075 2.361764 0.001074 +91 125.798006 0.318016 2.310330 0.001050 +92 128.686109 0.322328 2.260074 0.001027 +93 129.446468 0.300706 2.376871 0.001080 +94 129.461293 0.522089 2.266887 0.001030 +95 129.761460 -0.304320 2.229150 0.001013 +96 130.202252 0.277302 2.191123 0.000996 +97 132.180549 -0.268576 2.397806 0.001090 +98 132.222404 -0.549329 2.281750 0.001037 +99 132.289139 -0.449544 2.181341 0.000992 +100 132.535328 -0.279167 2.134305 0.000970 +101 133.238689 0.263805 2.115080 0.000961 +102 133.448102 -0.301636 2.121013 0.000964 +103 133.678807 0.282002 2.081065 0.000946 +104 134.774199 -0.313287 2.154501 0.000979 +105 134.789362 0.461960 2.044859 0.000929 +106 134.880755 -0.275450 1.995081 0.000907 +107 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699.501171 -0.000011 0.000222 0.000000 +6723 699.501171 0.000011 0.000222 0.000000 +6724 699.501172 -0.000010 0.000222 0.000000 +6725 699.501172 -0.000010 0.000221 0.000000 +6726 699.501172 -0.000010 0.000221 0.000000 +6727 699.501172 -0.000010 0.000221 0.000000 +6728 699.501172 -0.000010 0.000220 0.000000 +6729 699.501172 0.000010 0.000220 0.000000 +6730 699.501172 0.000010 0.000219 0.000000 +6731 699.501172 0.000010 0.000219 0.000000 +6732 699.501172 -0.000010 0.000218 0.000000 +6733 699.501172 -0.000010 0.000219 0.000000 + +Number of molecular orbitals : 95 +Number of pi orbitals : 25 +Number of occupied pi orbitals : 3 +Number of virtual pi orbitals : 22 +Number of sigma orbitals : 70 +Number of occupied sigma orbitals : 10 +Number of virtual sigma orbitals : 55 + +All MOs before the localization Average : 13.0547459522; Median : 12.1418787799; Variance : 40.098486279; Standard deviation : 6.33233655762 +All MOs after the localization Average : 3.68047546945; Median : 2.94273643863; Variance : 6.0779455849; Standard deviation : 2.46534897832 + +Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization = + + + + -- 1 -- -- 2 -- -- 3 -- -- 4 -- + 1 0.0704648 0.0704648 0.0704657 0.0704657 + 2 4.58919 1.91037 0.0976529 0.0976522 + 3 4.58911 1.91076 0.0976522 0.0976529 + 4 1.91037 4.58911 0.0976686 0.0976679 + 5 1.91076 4.58919 0.0976679 0.0976686 + 6 6.24795 6.05252 2.07916 1.40549 + 7 9.70115 6.16728 2.22111 1.44726 + 8 10.6918 6.24795 2.2805 1.44727 + 9 12.9784 6.53504 1.84878 1.46791 + 10 12.8664 6.5928 2.07889 1.46793 + 11 10.8534 7.10208 2.23045 1.56958 + 12 9.85498 7.2358 2.23261 1.56962 + 13 9.28542 7.32873 1.85829 1.5961 + 14 6.16728 7.36701 2.28205 1.59613 + 15 7.59337 7.53437 1.85848 1.60989 + 16 7.2358 7.59337 4.14561 1.60992 + 17 8.20882 7.73379 6.11291 1.6125 + 18 9.16874 8.20882 6.11291 1.61278 + 19 8.27287 8.27287 8.57793 1.63106 + 20 7.53437 8.59031 3.52167 1.63107 + 21 6.53504 8.87226 5.59904 1.84878 + 22 6.05252 8.9191 8.40155 1.85137 + 23 7.36701 9.16874 3.47064 1.85139 + 24 7.32873 9.28542 8.57798 1.85829 + 25 9.57891 9.53624 2.28451 1.85848 + 26 13.6387 9.57891 3.4707 1.86933 + 27 7.73379 9.61964 4.9956 1.86933 + 28 14.5338 9.65484 3.5216 1.88371 + 29 13.9326 9.70115 2.28446 1.92597 + 30 12.1215 9.70782 3.31828 1.92604 + 31 7.10208 9.7815 4.99561 2.07889 + 32 9.53624 9.85498 3.2852 2.07916 + 33 11.1781 9.96894 3.31828 2.10371 + 34 12.1706 10.0306 3.28522 2.10371 + 35 10.031 10.031 8.40154 2.18524 + 36 9.65484 10.0706 1.85139 2.18527 + 37 9.70782 10.6679 1.85137 2.22111 + 38 8.9191 10.6918 1.86933 2.22336 + 39 6.5928 10.7518 1.88371 2.23045 + 40 12.9132 10.8534 1.86933 2.23261 + 41 10.0306 10.9955 4.4837 2.2805 + 42 8.59031 11.1781 8.95349 2.28205 + 43 9.61964 11.3783 6.54617 2.28446 + 44 10.6679 11.66 6.5178 2.28451 + 45 9.7815 11.7139 1.92597 2.32688 + 46 9.96894 11.998 6.51798 2.9243 + 47 12.3155 12.1215 7.78835 2.9243 + 48 11.998 12.1419 4.3502 2.94274 + 49 12.3083 12.1706 1.46793 2.94279 + 50 10.9955 12.2467 6.71483 2.95832 + 51 15.8155 12.3013 1.60992 2.95833 + 52 13.8179 12.3083 1.59613 2.97391 + 53 13.7472 12.3155 2.22336 2.97396 + 54 11.66 12.8464 4.34621 3.2852 + 55 8.87226 12.8664 6.54634 3.28522 + 56 12.2467 12.9132 2.94279 3.31828 + 57 16.9417 12.9784 6.62187 3.31828 + 58 10.0706 12.9823 1.40549 3.47064 + 59 11.3783 13.6387 2.97391 3.4707 + 60 11.7139 13.7472 1.46791 3.5216 + 61 15.2745 13.7586 8.95381 3.52167 + 62 14.5307 13.8179 6.62186 4.14561 + 63 10.7518 13.9326 1.5961 4.34621 + 64 12.9823 14.3034 2.10371 4.34625 + 65 12.3013 14.5307 2.9243 4.34985 + 66 12.1419 14.5338 7.78834 4.3502 + 67 14.3034 14.6152 1.60989 4.44426 + 68 13.7586 14.6646 2.94274 4.4837 + 69 17.2454 14.8578 2.9243 4.4838 + 70 15.6492 15.2415 1.92604 4.9956 + 71 15.2415 15.2745 1.56962 4.99561 + 72 18.0037 15.4864 4.44426 5.59904 + 73 14.8578 15.6492 4.34985 6.11291 + 74 14.6152 15.8155 2.32688 6.11291 + 75 15.9849 15.9849 1.6125 6.5178 + 76 18.353 16.9417 1.61278 6.51798 + 77 20.1052 17.2454 2.97396 6.54617 + 78 12.8464 17.7311 1.56958 6.54634 + 79 17.7311 17.9371 2.95832 6.62186 + 80 14.6646 18.0037 6.71471 6.62187 + 81 18.1319 18.1319 1.44727 6.71471 + 82 15.4864 18.353 1.63106 6.71483 + 83 19.7596 19.1531 4.4838 7.78834 + 84 19.1531 19.7596 2.95833 7.78835 + 85 17.9371 20.1052 1.63107 8.01798 + 86 24.1794 22.659 2.18524 8.04043 + 87 24.1968 24.0825 2.18527 8.04044 + 88 37.4868 24.1794 8.04044 8.08265 + 89 24.8439 24.1968 8.08267 8.08267 + 90 25.4572 24.8439 1.44726 8.40154 + 91 31.0796 25.4572 4.34625 8.40155 + 92 24.0825 25.954 8.04043 8.57793 + 93 29.552 29.552 8.08265 8.57798 + 94 25.954 31.0796 8.01798 8.95349 + 95 22.659 37.4868 2.10371 8.95381 + + +Occupied orbitals : Number of molecular orbitals : 13 +Occupied orbitals before localization Average : 9.29642757866; Median : 9.28542369835; Variance : 4.8816246651; Standard deviation : 2.2094398985 +Occupied orbitals after localization Average : 2.87244295264; Median : 2.23044865058; Variance : 2.41087303673; Standard deviation : 1.55269863036 + + +Core orbitals : Number of molecular orbitals : 5 +Core orbitalses before localization : Average : 10.4971422673; Median : 10.6918317475; Variance : 7.62428821392; Standard deviation : 2.76121136712 +Core orbitals after localization : Average : 2.10168894377; Median : 2.07915907014; Variance : 0.0278062942345; Standard deviation : 0.166752194092 + + +Valence orbitals : Number of molecular orbitals : 8 +Valence orbitals before localization : Average : 8.54598089826; Median : 8.68877768196; Variance : 2.338343221; Standard deviation : 1.52916422303 +Valence rbitals after localization : Average : 3.35416420819; Median : 2.25733354451; Variance : 3.42749994408; Standard deviation : 1.85135084305 + + +Virtual orbitals : Number of molecular orbitals : 82 +Virtual orbitals before localization : Average : 13.6505769139; Median : 12.3118784336; Variance : 43.1844763138; Standard deviation : 6.57148965714 +Virtual orbitals after localization : Average : 3.80857818553; Median : 2.9661198931; Variance : 6.57484997941; Standard deviation : 2.56414702765 + ++ qp set_file pyrrole.localized ++ case $1 in ++ [[ -d pyrrole.localized ]] ++ ezfio set_file pyrrole.localized ++ case $1 in ++ shift ++ _ezfio_set_file pyrrole.localized ++ _require_first_argument pyrrole.localized ++ [[ -z pyrrole.localized ]] ++ return 0 ++ [[ ! -d pyrrole.localized ]] ++ export EZFIO_FILE=pyrrole.localized ++ EZFIO_FILE=pyrrole.localized ++ _ezfio_info 'Set file pyrrole.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 pyrrole.localized ]] ++ [[ ! -d pyrrole.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 pyrrole.localized ]] ++ [[ ! -d pyrrole.localized ]] ++ _require_first_argument determinants read_wf False ++ [[ -z determinants ]] ++ return 0 ++ _require_second_argument determinants read_wf False ++ [[ -z read_wf ]] ++ [[ -z False ]] ++ _ezfio_py set determinants read_wf ++ echo False ++ 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 pyrrole.localized ]] ++ [[ ! -d pyrrole.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 pyrrole.localized ]] ++ [[ ! -d pyrrole.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_$@' pyrrole.localized +++ qp_run fci pyrrole.localized + 0.02 % in 1 seconds + 50.00 % in 8 seconds + 16.67 % in 8 seconds + \ No newline at end of file