diff --git a/output/Be/Be_Si.nofci.out b/output/Be/Be_Si.nofci.out new file mode 100644 index 0000000..166f179 --- /dev/null +++ b/output/Be/Be_Si.nofci.out @@ -0,0 +1,8570 @@ +Date: 16/01/2021 19:28:09 +=============== +Quantum Package +=============== + +Git Commit: Faster compilation +Git Date : Tue Dec 15 18:40:37 2020 +0100 +Git SHA1 : 1da715d8f28307bc43665ee594ace236e0294289 +EZFIO Dir : Be_Si + + +Task server running : tcp://10.1.255.212:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009556 GB ] [ VIRT MEM : 0.142624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002006 s ] [ CPU TIME: 0.011436 s ] <<<<< .. + +* mo_num 103 + MO map initialized: 14346046 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016403 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018769 s ] [ CPU TIME: 0.254755 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018524 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.024106 s ] [ CPU TIME: 0.373916 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018524 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.029706 s ] [ CPU TIME: 0.503187 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018524 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.032644 s ] [ CPU TIME: 0.571199 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018761 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037158 s ] [ CPU TIME: 0.674800 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018761 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039747 s ] [ CPU TIME: 0.734854 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018761 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041241 s ] [ CPU TIME: 0.771051 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018879 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046864 s ] [ CPU TIME: 0.904443 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018921 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052643 s ] [ CPU TIME: 1.052624 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018940 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057611 s ] [ CPU TIME: 1.178341 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018940 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060532 s ] [ CPU TIME: 1.258026 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019138 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064725 s ] [ CPU TIME: 1.368747 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022060 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105053 s ] [ CPU TIME: 2.201647 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022282 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148312 s ] [ CPU TIME: 3.317681 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022419 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.152316 s ] [ CPU TIME: 3.418529 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022427 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157163 s ] [ CPU TIME: 3.540488 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022438 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160524 s ] [ CPU TIME: 3.625283 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +Be 4.000000 0.000000 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 24.3610420227051 MB + Number of AO integrals : 1994949 + cpu time : 16.9334650000000 s + wall time : 1.04488015174866 s ( x 16.2061313650767 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.055916 GB ] [ VIRT MEM : 2.183022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.079921 s ] [ CPU TIME: 17.569159 s ] <<<<< .. + + Read mo_coef + Buffers : 34.99942 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.399708 GB ] [ VIRT MEM : 2.907913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.135239 s ] [ CPU TIME: 18.734114 s ] <<<<< .. + + 20.00000 % in 4.42853307723999 s 242.926830291748 MB + 29.52381 % in 6.30737304687500 s 243.100627899170 MB + 56.19048 % in 8.08453822135925 s 243.100627899170 MB + 82.85714 % in 9.54892611503601 s 243.100627899170 MB + Molecular integrals provided: + Size of MO map 243.100627899170 MB + Number of MO integrals: 14346046 + cpu time : 277.811120000000 s + wall time : 10.9769749641418 s ( x 25.3085318047565 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.599037 GB ] [ VIRT MEM : 2.757320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.062167 s ] [ CPU TIME: 295.515418 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.599037 GB ] [ VIRT MEM : 2.757320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.064768 s ] [ CPU TIME: 295.583435 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 323 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.599037 GB ] [ VIRT MEM : 2.757320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.071503 s ] [ CPU TIME: 295.759380 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.599037 GB ] [ VIRT MEM : 2.757320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.072540 s ] [ CPU TIME: 295.786657 s ] <<<<< .. + +* Dimension of the psi arrays 100000 + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.602180 GB ] [ VIRT MEM : 2.760307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.084090 s ] [ CPU TIME: 296.087753 s ] <<<<< .. + + Read psi_coef 323 10 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.609653 GB ] [ VIRT MEM : 2.767765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.098210 s ] [ CPU TIME: 296.456328 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.609653 GB ] [ VIRT MEM : 2.767765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.099108 s ] [ CPU TIME: 296.480928 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.909756 GB ] [ VIRT MEM : 4.659374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.077875 s ] [ CPU TIME: 320.203482 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.909756 GB ] [ VIRT MEM : 4.659374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.079318 s ] [ CPU TIME: 320.218298 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.909756 GB ] [ VIRT MEM : 4.659374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.081857 s ] [ CPU TIME: 320.243173 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.911743 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.102204 s ] [ CPU TIME: 320.759551 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.911743 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.288195 s ] [ CPU TIME: 325.855184 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.911743 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.289483 s ] [ CPU TIME: 325.890315 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.911743 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.490192 s ] [ CPU TIME: 331.403920 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.911934 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.621865 s ] [ CPU TIME: 334.976361 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.911934 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.622116 s ] [ CPU TIME: 334.983419 s ] <<<<< .. + +* Nuclear repulsion energy 0.000000000000000 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.911934 GB ] [ VIRT MEM : 4.730545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.623120 s ] [ CPU TIME: 335.010853 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.674544 s ] [ CPU TIME: 336.398656 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.675617 s ] [ CPU TIME: 336.428094 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.676943 s ] [ CPU TIME: 336.464202 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.677861 s ] [ CPU TIME: 336.489279 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.679269 s ] [ CPU TIME: 336.527645 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.680348 s ] [ CPU TIME: 336.557091 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.681751 s ] [ CPU TIME: 336.595276 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.682859 s ] [ CPU TIME: 336.625488 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.684300 s ] [ CPU TIME: 336.664709 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.923626 GB ] [ VIRT MEM : 4.744965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.685681 s ] [ CPU TIME: 336.702313 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +* Number of occupation patterns 162 + +.. >>>>> [ RES MEM : 1.975071 GB ] [ VIRT MEM : 4.802330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.694344 s ] [ CPU TIME: 336.944410 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.975071 GB ] [ VIRT MEM : 4.802330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.696558 s ] [ CPU TIME: 337.004689 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.975071 GB ] [ VIRT MEM : 4.802330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.698008 s ] [ CPU TIME: 337.044200 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.506699 GB ] [ VIRT MEM : 5.385315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.808416 s ] [ CPU TIME: 339.972197 s ] <<<<< .. + +* Energy of state 1 -14.57373016653689 +* S^2 of state 1 0.1148285655162334E-27 +* Energy of state 2 -14.39325212865467 +* S^2 of state 2 0.1883010980762556E-26 +* Energy of state 3 -14.39325159951520 +* S^2 of state 3 0.2145070573476974E-25 +* Energy of state 4 -14.39325145141752 +* S^2 of state 4 0.2143177307304445E-25 +* Energy of state 5 -14.35870667364153 +* S^2 of state 5 0.9561980247410193E-27 +* Energy of state 6 -14.33161910202436 +* S^2 of state 6 0.3117578297433439E-26 +* Energy of state 7 -14.33161882784150 +* S^2 of state 7 0.1796867369912421E-25 +* Energy of state 8 -14.33161863205428 +* S^2 of state 8 0.2443575540012607E-25 +* Energy of state 9 -14.28570641401312 +* S^2 of state 9 0.8242018737749131E-26 +* Energy of state 10 -14.28570637150963 +* S^2 of state 10 0.5313767057568712E-26 +* Saved determinants 323 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.506859 GB ] [ VIRT MEM : 5.385685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.922623 s ] [ CPU TIME: 343.027642 s ] <<<<< .. + +* Number of generators 306 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.506859 GB ] [ VIRT MEM : 5.385685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.924229 s ] [ CPU TIME: 343.071017 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.506859 GB ] [ VIRT MEM : 5.385685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.933319 s ] [ CPU TIME: 343.316395 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 2.502608 2.738135 2.492833 + 2.002419 9.823360 9.157667 10.65374 2.397710 + 3.724254 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.506859 GB ] [ VIRT MEM : 5.385685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.935499 s ] [ CPU TIME: 343.375277 s ] <<<<< .. + +* Number of unique beta determinants 162 +* Number of unique alpha determinants 162 + +.. >>>>> [ RES MEM : 2.506859 GB ] [ VIRT MEM : 5.390182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.936641 s ] [ CPU TIME: 343.406089 s ] <<<<< .. + +* Number of selectors 306 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.523266 GB ] [ VIRT MEM : 5.418625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.946921 s ] [ CPU TIME: 343.683618 s ] <<<<< .. + +* Number of core MOs 0 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -14.57373016653689 +* PT2 Energy denominator -14.39325212865467 +* PT2 Energy denominator -14.39325159951520 +* PT2 Energy denominator -14.39325145141752 +* PT2 Energy denominator -14.35870667364153 +* PT2 Energy denominator -14.33161910202436 +* PT2 Energy denominator -14.33161882784150 +* PT2 Energy denominator -14.33161863205428 +* PT2 Energy denominator -14.28570641401312 +* PT2 Energy denominator -14.28570637150963 +* Estimated memory/thread (Gb) 0.4813075065612793E-04 +* Number of active MOs 103 + Active MOs: + 1 2 3 4 5 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 96 + 97 98 99 100 101 102 + 103 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.532772 GB ] [ VIRT MEM : 5.431870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.993800 s ] [ CPU TIME: 344.804400 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.550930 GB ] [ VIRT MEM : 5.455330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.999493 s ] [ CPU TIME: 344.918746 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.556297 GB ] [ VIRT MEM : 5.463150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.000629 s ] [ CPU TIME: 344.948339 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.559238 GB ] [ VIRT MEM : 5.463150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.001581 s ] [ CPU TIME: 344.974273 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.559238 GB ] [ VIRT MEM : 5.463150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.002514 s ] [ CPU TIME: 345.000015 s ] <<<<< .. + + Overlap of perturbed states: + 1231.47255573035 2.343513645869121E-008 3.351358766965210E-007 + 8.846848148612335E-007 -9.889454790653535E-002 -1.279519782503181E-006 + -1.874752319972533E-007 3.383625061728586E-006 -9.18380589137511 + 4.50197352297732 + 2.343513645869121E-008 0.102288393213902 1.435359077169225E-003 + -4.597020022193781E-004 1.305800966320681E-009 -5.025608585857867E-002 + -1.106944495369665E-002 7.627279316246369E-003 5.081231372928635E-008 + 4.551386533663270E-008 + 3.351358766965210E-007 1.435359077169225E-003 0.102735830261689 + -9.891850531139852E-005 -5.234171666065658E-009 1.087081450239561E-002 + -5.020769411118464E-002 9.364907270419637E-003 -8.190033286073612E-009 + -4.613132217679670E-008 + 8.846848148612335E-007 -4.597020022193781E-004 -9.891850531139852E-005 + 0.103413169218433 -2.804257544522250E-009 5.845919683917026E-003 + 1.092035603354625E-002 5.117261634474520E-002 -4.069889927656946E-008 + 8.105290581692232E-008 + -9.889454790653535E-002 1.305800966320681E-009 -5.234171666065658E-009 + -2.804257544522250E-009 8.361097194425370E-002 -9.274189344670620E-009 + -2.208347754322523E-009 8.241336838853758E-009 -9.978986812604465E-002 + 9.769970142119214E-002 + -1.279519782503181E-006 -5.025608585857867E-002 1.087081450239561E-002 + 5.845919683917026E-003 -9.274189344670620E-009 4.817764382361905E-002 + 3.875673249561825E-004 6.417931669893105E-005 -8.354389122753953E-009 + -1.139152245312086E-007 + -1.874752319972533E-007 -1.106944495369665E-002 -5.020769411118464E-002 + 1.092035603354625E-002 -2.208347754322523E-009 3.875673249561825E-004 + 4.857384352585613E-002 2.294911447648398E-005 -5.528252117834489E-008 + -2.087716288351488E-008 + 3.383625061728586E-006 7.627279316246369E-003 9.364907270419637E-003 + 5.117261634474520E-002 8.241336838853758E-009 6.417931669893105E-005 + 2.294911447648398E-005 4.856757993975801E-002 -1.328012874286526E-009 + 8.130220005327368E-008 + -9.18380589137511 5.081231372928635E-008 -8.190033286073612E-009 + -4.069889927656946E-008 -9.978986812604465E-002 -8.354389122753953E-009 + -5.528252117834489E-008 -1.328012874286526E-009 3.50448013677305 + -2.33065486095409 + 4.50197352297732 4.551386533663270E-008 -4.613132217679670E-008 + 8.105290581692232E-008 9.769970142119214E-002 -1.139152245312086E-007 + -2.087716288351488E-008 8.130220005327368E-008 -2.33065486095409 + 3.31182959236124 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 2.502608 2.738135 2.492833 + 2.002419 9.823360 9.157667 10.65374 2.397710 + 3.724254 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 2.502608 2.738135 2.492833 + 2.002419 9.823360 9.157667 10.65374 2.397710 + 3.724254 +* Correlation ratio 0.9072001895626246 + +Summary at N_det = 323 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.57373017 -14.39325213 -14.39325160 -14.39325145 -14.35870667 -14.33161910 -14.33161883 -14.33161863 -14.28570641 -14.28570637 +# Excit. (au) 0.00000000 0.18047804 0.18047857 0.18047872 0.21502349 0.24211106 0.24211134 0.24211153 0.28802375 0.28802380 +# Excit. (eV) 0.00000000 4.91105947 4.91107387 4.91107790 5.85108955 6.58818021 6.58818767 6.58819300 7.83752857 7.83752973 +# PT2 -0.10592508 0.00000000 -0.08269272 0.00000000 -0.07797323 0.00000000 -0.08407450 0.00000000 -0.05605492 0.00000000 -0.04566353 0.00000000 -0.05406037 0.00000000 -0.05243392 0.00000000 -0.02692837 0.00000000 -0.08633907 0.00000000 +# rPT2 -0.00008595 0.00000000 -0.07501913 0.00000000 -0.07070890 0.00000000 -0.07619494 0.00000000 -0.05172974 0.00000000 -0.04356468 0.00000000 -0.05155610 0.00000000 -0.05000529 0.00000000 -0.00597813 0.00000000 -0.02002377 0.00000000 +# +# E+PT2 -14.67965525 0.00000000 -14.47594484 0.00000000 -14.47122483 0.00000000 -14.47732595 0.00000000 -14.41476159 0.00000000 -14.37728263 0.00000000 -14.38567920 0.00000000 -14.38405255 0.00000000 -14.31263478 0.00000000 -14.37204544 0.00000000 +# E+rPT2 -14.57381611 0.00000000 -14.46827126 0.00000000 -14.46396050 0.00000000 -14.46944639 0.00000000 -14.41043642 0.00000000 -14.37518379 0.00000000 -14.38317492 0.00000000 -14.38162392 0.00000000 -14.29168454 0.00000000 -14.30573014 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.20371041 0.00000000 0.20843042 0.00000000 0.20232930 0.00000000 0.26489366 0.00000000 0.30237262 0.00000000 0.29397605 0.00000000 0.29560270 0.00000000 0.36702047 0.00000000 0.30760981 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 5.54324466 0.00000000 5.67168275 0.00000000 5.50566292 0.00000000 7.20812643 0.00000000 8.22798134 0.00000000 7.99949887 0.00000000 8.04376224 0.00000000 9.98713961 0.00000000 8.37049262 0.00000000 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 323 + N_states = 10 + N_sop = 162 + + * State 1 + < S^2 > = 1.148285655162334E-028 + E = -14.5737301665369 + Variance = 0.661948334905754 +/- 0.000000000000000E+000 + PT norm = 35.0923432636003 +/- 0.000000000000000E+000 + PT2 = -0.105925084259093 +/- 0.000000000000000E+000 + rPT2 = -8.594518698740739E-005 +/- 0.000000000000000E+000 + E+PT2 = -14.6796552507960 +/- 0.000000000000000E+000 + E+rPT2 = -14.5738161117239 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.883010980762556E-027 + E = -14.3932521286547 + Variance = 0.645410717054063 +/- 0.000000000000000E+000 + PT norm = 0.319825566854657 +/- 0.000000000000000E+000 + PT2 = -8.269271621677865E-002 +/- 0.000000000000000E+000 + rPT2 = -7.501912995352739E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.4759448448714 +/- 0.000000000000000E+000 + E+rPT2 = -14.4682712586082 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 2.145070573476974E-026 + E = -14.3932515995152 + Variance = 0.645410780462161 +/- 0.000000000000000E+000 + PT norm = 0.320524305258882 +/- 0.000000000000000E+000 + PT2 = -7.797323433230199E-002 +/- 0.000000000000000E+000 + rPT2 = -7.070889708353655E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.4712248338475 +/- 0.000000000000000E+000 + E+rPT2 = -14.4639604965987 +/- 0.000000000000000E+000 + + * State 4 + < S^2 > = 2.143177307304445E-026 + E = -14.3932514514175 + Variance = 0.645410875277795 +/- 0.000000000000000E+000 + PT norm = 0.321579180324897 +/- 0.000000000000000E+000 + PT2 = -8.407449618417856E-002 +/- 0.000000000000000E+000 + rPT2 = -7.619493633896904E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.4773259476017 +/- 0.000000000000000E+000 + E+rPT2 = -14.4694463877565 +/- 0.000000000000000E+000 + + * State 5 + < S^2 > = 9.561980247410193E-028 + E = -14.3587066736415 + Variance = 0.619273645258989 +/- 0.000000000000000E+000 + PT norm = 0.289155618904862 +/- 0.000000000000000E+000 + PT2 = -5.605491791953404E-002 +/- 0.000000000000000E+000 + rPT2 = -5.172974376492174E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.4147615915611 +/- 0.000000000000000E+000 + E+rPT2 = -14.4104364174065 +/- 0.000000000000000E+000 + + * State 6 + < S^2 > = 3.117578297433439E-027 + E = -14.3316191020244 + Variance = 0.625042517992561 +/- 0.000000000000000E+000 + PT norm = 0.219494063299259 +/- 0.000000000000000E+000 + PT2 = -4.566352724540362E-002 +/- 0.000000000000000E+000 + rPT2 = -4.356468344318896E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3772826292698 +/- 0.000000000000000E+000 + E+rPT2 = -14.3751837854675 +/- 0.000000000000000E+000 + + * State 7 + < S^2 > = 1.796867369912421E-026 + E = -14.3316188278415 + Variance = 0.625042702656320 +/- 0.000000000000000E+000 + PT norm = 0.220394744778219 +/- 0.000000000000000E+000 + PT2 = -5.406037417498272E-002 +/- 0.000000000000000E+000 + rPT2 = -5.155609641492043E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3856792020165 +/- 0.000000000000000E+000 + E+rPT2 = -14.3831749242564 +/- 0.000000000000000E+000 + + * State 8 + < S^2 > = 2.443575540012607E-026 + E = -14.3316186320543 + Variance = 0.625042749277412 +/- 0.000000000000000E+000 + PT norm = 0.220380534393939 +/- 0.000000000000000E+000 + PT2 = -5.243392168041405E-002 +/- 0.000000000000000E+000 + rPT2 = -5.000528595727370E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3840525537347 +/- 0.000000000000000E+000 + E+rPT2 = -14.3816239180116 +/- 0.000000000000000E+000 + + * State 9 + < S^2 > = 8.242018737749131E-027 + E = -14.2857064140131 + Variance = 0.619240948832568 +/- 0.000000000000000E+000 + PT norm = 1.87202567738080 +/- 0.000000000000000E+000 + PT2 = -2.692836596634106E-002 +/- 0.000000000000000E+000 + rPT2 = -5.978129584035020E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3126347799795 +/- 0.000000000000000E+000 + E+rPT2 = -14.2916845435972 +/- 0.000000000000000E+000 + + * State 10 + < S^2 > = 5.313767057568712E-027 + E = -14.2857063715096 + Variance = 0.619240945881501 +/- 0.000000000000000E+000 + PT norm = 1.81984328785784 +/- 0.000000000000000E+000 + PT2 = -8.633906677170070E-002 +/- 0.000000000000000E+000 + rPT2 = -2.002376599591447E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3720454382813 +/- 0.000000000000000E+000 + E+rPT2 = -14.3057301375055 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.180478037882226 4.91105947385827 + Delta E = 0.180478567021694 4.91107387248222 + Delta E = 0.180478715119369 4.91107790242678 + Delta E = 0.215023492895362 5.85108955237517 + Delta E = 0.242111064512537 6.58818020769996 + Delta E = 0.242111338695388 6.58818766859826 + Delta E = 0.242111534482609 6.58819299624199 + Delta E = 0.288023752523772 7.83752857204230 + Delta E = 0.288023795027261 7.83752972862159 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.203710405924541 5.54324465557453 + Delta E = 0.208430416948485 5.67168274769844 + Delta E = 0.202329303194283 5.50566292137911 + Delta E = 0.264893659234921 7.20812642920892 + Delta E = 0.302372621526227 8.22798133782226 + Delta E = 0.293976048779498 7.99949886638343 + Delta E = 0.295602697061288 8.04376223797511 + Delta E = 0.367020470816524 9.98713960686804 + Delta E = 0.307609812514653 8.37049261909462 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.105544853115686 2.87202286157951 + Delta E = 0.109855615125145 2.98932471644519 + Delta E = 0.104369723967387 2.84004595622039 + Delta E = 0.163379694317427 4.44578966520717 + Delta E = 0.198632326256335 5.40506301554683 + Delta E = 0.190641187467454 5.18761296834685 + Delta E = 0.192192193712322 5.22981801446909 + Delta E = 0.282131568126724 7.67719400533049 + Delta E = 0.268085974218333 7.29499377842653 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.560513 GB ] [ VIRT MEM : 5.463150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.707235 s ] [ CPU TIME: 353.649904 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 = 0.000000000000000E+000 + Ven = -33.5872380558549 + Vee = 4.46861791457460 + Vecp = 0.000000000000000E+000 + T = 14.5448899747434 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8329219631129 + Vee = 4.12901959045882 + Vecp = 0.000000000000000E+000 + T = 14.3106502439994 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8329169837628 + Vee = 4.12901661888731 + Vecp = 0.000000000000000E+000 + T = 14.3106487653603 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8329158590338 + Vee = 4.12901597803045 + Vecp = 0.000000000000000E+000 + T = 14.3106484295858 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3334374608350 + Vee = 3.72529131501824 + Vecp = 0.000000000000000E+000 + T = 14.2494394721752 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.2752844536220 + Vee = 3.70482754702443 + Vecp = 0.000000000000000E+000 + T = 14.2388378045733 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.2752844312913 + Vee = 3.70482774617081 + Vecp = 0.000000000000000E+000 + T = 14.2388378572790 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.2752841874918 + Vee = 3.70482764041653 + Vecp = 0.000000000000000E+000 + T = 14.2388379150210 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4267371922562 + Vee = 3.82800162542334 + Vecp = 0.000000000000000E+000 + T = 14.3130291528197 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4267370900673 + Vee = 3.82800161416842 + Vecp = 0.000000000000000E+000 + T = 14.3130291043892 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.588337 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.788170 s ] [ CPU TIME: 355.842014 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.588337 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.813153 s ] [ CPU TIME: 356.513276 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.588337 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.826588 s ] [ CPU TIME: 356.872069 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.588341 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.944485 s ] [ CPU TIME: 360.047052 s ] <<<<< .. + +* Number of unique alpha determinants 352 +* Number of unique beta determinants 352 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.589462 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.985676 s ] [ CPU TIME: 361.185486 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.589676 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.987119 s ] [ CPU TIME: 361.224954 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.589676 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.989274 s ] [ CPU TIME: 361.283447 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.589676 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.991373 s ] [ CPU TIME: 361.340445 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.589676 GB ] [ VIRT MEM : 5.490520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.991632 s ] [ CPU TIME: 361.347620 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 1345 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.3298862650990486E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.5737301665 0.000000 0.175E+00 -14.3932521287 0.000000 0.975E-01 -14.3932515995 0.000000 0.988E-01 -14.3932514514 0.000000 0.990E-01 -14.3587066736 0.000000 0.776E-01 -14.3316191020 0.000000 0.457E-01 -14.3316188278 0.000000 0.462E-01 -14.3316186321 0.000000 0.463E-01 -14.2857064140 0.000000 0.544E+01 -14.2857063715 0.000000 0.131E+02 + 1 -14.6367741921 0.000016 0.118E-02 -14.4435267796 0.000055 0.130E-02 -14.4434078615 0.000050 0.177E-02 -14.4429911603 0.000028 0.167E-02 -14.3894424608 0.000046 0.339E-01 -14.3635072960 0.000084 0.537E-02 -14.3633731520 0.000253 0.143E-02 -14.3623978246 0.000094 0.108E-01 -14.3545445944 0.000663 0.172E-01 -14.3415195658 0.012429 0.122E+01 + 2 -14.6377783955 0.000008 0.948E-04 -14.4449338057 0.000010 0.170E-03 -14.4448557993 0.000012 0.672E-04 -14.4444728970 0.000013 0.993E-04 -14.3912159114 0.000021 0.311E-02 -14.3647453712 0.000041 0.222E-02 -14.3644771142 0.000049 0.243E-02 -14.3637935600 0.000049 0.270E-02 -14.3616844380 0.000051 0.806E-03 -14.3537335836 0.007217 0.708E+00 + 3 -14.6379072561 0.000005 0.188E-04 -14.4450052536 0.000003 0.785E-05 -14.4449201040 0.000002 0.592E-05 -14.4445409898 0.000001 0.962E-05 -14.3914778344 0.000016 0.714E-03 -14.3648302794 0.000004 0.907E-04 -14.3645611620 0.000006 0.393E-04 -14.3638768807 0.000006 0.128E-03 -14.3618701871 0.000006 0.917E-04 -14.3568083700 0.000186 0.140E-01 + 4 -14.6379675836 0.000002 0.563E-05 -14.4450115905 0.000001 0.168E-05 -14.4449235302 0.000000 0.143E-05 -14.4445444835 0.000000 0.237E-06 -14.3916326804 0.000010 0.205E-03 -14.3648366872 0.000000 0.184E-04 -14.3645696204 0.000003 0.258E-04 -14.3638860802 0.000001 0.112E-04 -14.3618918107 0.000002 0.779E-04 -14.3569405540 0.000013 0.505E-03 + 5 -14.6379883059 0.000001 0.647E-06 -14.4450128323 0.000001 0.922E-06 -14.4449239853 0.000000 0.119E-06 -14.4445447605 0.000000 0.389E-07 -14.3917462858 0.000013 0.105E-03 -14.3648372421 0.000000 0.121E-05 -14.3645713630 0.000001 0.106E-04 -14.3638867221 0.000000 0.208E-05 -14.3618984042 0.000001 0.625E-04 -14.3569558916 0.000004 0.122E-03 + 6 -14.6379905516 0.000001 0.508E-07 -14.4450130686 0.000000 0.173E-06 -14.4449240510 0.000000 0.489E-07 -14.4445447916 0.000000 0.573E-07 -14.3917753940 0.000009 0.318E-04 -14.3648372915 0.000000 0.823E-07 -14.3645717402 0.000001 0.234E-05 -14.3638867820 0.000000 0.913E-06 -14.3619001390 0.000000 0.624E-05 -14.3569608393 0.000001 0.171E-04 + 7 -14.6379907772 0.000000 0.142E-07 -14.4450131239 0.000000 0.692E-07 -14.4449240660 0.000000 0.122E-07 -14.4445448007 0.000000 0.123E-07 -14.3917782454 0.000002 0.295E-05 -14.3648372992 0.000000 0.928E-07 -14.3645718156 0.000000 0.659E-06 -14.3638867960 0.000000 0.302E-06 -14.3619003456 0.000000 0.729E-06 -14.3569621151 0.000000 0.154E-05 + 8 -14.6379908320 0.000000 0.153E-08 -14.4450131478 0.000000 0.132E-07 -14.4449240698 0.000000 0.173E-08 -14.4445448046 0.000000 0.567E-08 -14.3917789263 0.000000 0.110E-05 -14.3648373006 0.000000 0.408E-08 -14.3645718484 0.000000 0.115E-06 -14.3638868013 0.000000 0.901E-07 -14.3619003594 0.000000 0.292E-07 -14.3569622298 0.000000 0.386E-06 + 9 -14.6379908366 0.000000 0.404E-10 -14.4450131506 0.000000 0.648E-09 -14.4449240702 0.000000 0.482E-10 -14.4445448051 0.000000 0.998E-10 -14.3917789896 0.000000 0.360E-07 -14.3648373007 0.000000 0.233E-09 -14.3645718524 0.000000 0.919E-08 -14.3638868018 0.000000 0.478E-09 -14.3619003604 0.000000 0.494E-09 -14.3569622348 0.000000 0.187E-07 + 10 -14.6379908367 0.000000 0.107E-11 -14.4450131507 0.000000 0.383E-11 -14.4449240702 0.000000 0.331E-12 -14.4445448051 0.000000 0.523E-12 -14.3917789918 0.000000 0.509E-10 -14.3648373007 0.000000 0.165E-11 -14.3645718526 0.000000 0.804E-10 -14.3638868018 0.000000 0.467E-11 -14.3619003605 0.000000 0.136E-09 -14.3569622350 0.000000 0.240E-09 + 11 -14.6379908367 0.000000 0.222E-13 -14.4450131507 0.000000 0.162E-12 -14.4449240702 -0.000000 0.941E-14 -14.4445448051 0.000000 0.204E-13 -14.3917789919 0.000000 0.127E-10 -14.3648373007 -0.000000 0.585E-12 -14.3645718526 0.000000 0.352E-11 -14.3638868018 -0.000000 0.626E-12 -14.3619003605 0.000000 0.814E-11 -14.3569622350 0.000000 0.592E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.575878 GB ] [ VIRT MEM : 5.406612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.588883 s ] [ CPU TIME: 377.982510 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.564350 GB ] [ VIRT MEM : 5.393913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.589661 s ] [ CPU TIME: 378.004261 s ] <<<<< .. + +* Energy of state 1 -14.63799083672383 +* S^2 of state 1 0.3186535035249284E-13 +* Energy of state 2 -14.44501315068596 +* S^2 of state 2 0.5115531025181982E-13 +* Energy of state 3 -14.44492407016092 +* S^2 of state 3 -0.7257554937672858E-14 +* Energy of state 4 -14.44454480511510 +* S^2 of state 4 0.3757952867050023E-13 +* Energy of state 5 -14.39177899190286 +* S^2 of state 5 0.1506056104780665E-11 +* Energy of state 6 -14.36483730072302 +* S^2 of state 6 -0.7471605367568976E-13 +* Energy of state 7 -14.36457185259442 +* S^2 of state 7 0.1148715699794699E-12 +* Energy of state 8 -14.36388680183156 +* S^2 of state 8 -0.1548644518596600E-12 +* Energy of state 9 -14.36190036047106 +* S^2 of state 9 0.3925616410729727E-13 +* Energy of state 10 -14.35696223504438 +* S^2 of state 10 0.2373527075074862E-12 +* Saved determinants 1345 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.564735 GB ] [ VIRT MEM : 5.394238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.804772 s ] [ CPU TIME: 383.626134 s ] <<<<< .. + +* Number of generators 1282 +* Number of comb teeth 92 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.029596 3.346931 2.194779 + 1.856460 6.398408 4.900884 5.253377 3.159202 + 2.184299 + +.. >>>>> [ RES MEM : 2.564735 GB ] [ VIRT MEM : 5.394238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.812739 s ] [ CPU TIME: 383.841191 s ] <<<<< .. + +* Number of selectors 1282 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -14.63799083672383 +* PT2 Energy denominator -14.44501315068596 +* PT2 Energy denominator -14.44492407016092 +* PT2 Energy denominator -14.44454480511510 +* PT2 Energy denominator -14.39177899190286 +* PT2 Energy denominator -14.36483730072302 +* PT2 Energy denominator -14.36457185259442 +* PT2 Energy denominator -14.36388680183156 +* PT2 Energy denominator -14.36190036047106 +* PT2 Energy denominator -14.35696223504438 + +.. >>>>> [ RES MEM : 2.548977 GB ] [ VIRT MEM : 5.378109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.822546 s ] [ CPU TIME: 384.105973 s ] <<<<< .. + +* Number of generators 242 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.548977 GB ] [ VIRT MEM : 5.378109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.822961 s ] [ CPU TIME: 384.117197 s ] <<<<< .. + +* Number of selectors 242 +* pt2_n_tasks_max 1 +* Number of tasks 242 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3143404923379421E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 241 -14.653832 0.00 0.166907 0.00 0.003268 0.00 0.5583 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.561565 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.420995 s ] [ CPU TIME: 399.543188 s ] <<<<< .. + +* Number of generators 819 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.561565 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.421253 s ] [ CPU TIME: 399.550150 s ] <<<<< .. + +* Number of selectors 819 +* pt2_n_tasks_max 1 +* Number of tasks 819 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3199564713984727E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 815 -14.460710 0.00 0.142324 0.00 0.002771 0.00 0.6700 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.561932 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.120730 s ] [ CPU TIME: 415.872018 s ] <<<<< .. + +* Number of generators 824 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.561932 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.120992 s ] [ CPU TIME: 415.878578 s ] <<<<< .. + +* Number of selectors 824 +* pt2_n_tasks_max 1 +* Number of tasks 824 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3200051367282868E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 819 -14.458584 0.00 0.142430 0.00 0.002913 0.00 0.6868 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.562508 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.835658 s ] [ CPU TIME: 432.377404 s ] <<<<< .. + +* Number of generators 808 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.562508 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.835920 s ] [ CPU TIME: 432.383924 s ] <<<<< .. + +* Number of selectors 808 +* pt2_n_tasks_max 1 +* Number of tasks 808 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3198494076728821E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 805 -14.458811 0.00 0.143807 0.00 0.003195 0.00 0.5937 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.562553 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.454344 s ] [ CPU TIME: 446.114813 s ] <<<<< .. + +* Number of generators 277 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.562553 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.454607 s ] [ CPU TIME: 446.121362 s ] <<<<< .. + +* Number of selectors 277 +* pt2_n_tasks_max 1 +* Number of tasks 277 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3146811496466398E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 276 -14.402624 0.00 0.115006 0.00 0.003054 0.00 0.3996 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.562561 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.883326 s ] [ CPU TIME: 457.434433 s ] <<<<< .. + +* Number of generators 892 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.562561 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.883593 s ] [ CPU TIME: 457.441962 s ] <<<<< .. + +* Number of selectors 892 +* pt2_n_tasks_max 1 +* Number of tasks 892 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3206669852137566E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 882 -14.375883 0.00 0.128241 0.00 0.001314 0.00 0.6858 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.562618 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.601738 s ] [ CPU TIME: 473.885502 s ] <<<<< .. + +* Number of generators 877 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.562618 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.602003 s ] [ CPU TIME: 473.892708 s ] <<<<< .. + +* Number of selectors 877 +* pt2_n_tasks_max 1 +* Number of tasks 877 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3205209892243147E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 870 -14.375642 0.00 0.133168 0.00 0.001349 0.00 0.7294 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.562622 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.360290 s ] [ CPU TIME: 491.379809 s ] <<<<< .. + +* Number of generators 886 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.562622 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.360550 s ] [ CPU TIME: 491.386304 s ] <<<<< .. + +* Number of selectors 886 +* pt2_n_tasks_max 1 +* Number of tasks 886 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3206085868179798E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 877 -14.375835 0.00 0.144657 0.00 0.001509 0.00 0.8374 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.562706 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.226956 s ] [ CPU TIME: 512.141339 s ] <<<<< .. + +* Number of generators 380 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.562706 GB ] [ VIRT MEM : 5.387783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.227218 s ] [ CPU TIME: 512.147428 s ] <<<<< .. + +* Number of selectors 380 +* pt2_n_tasks_max 1 +* Number of tasks 380 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3156836554408073E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 378 -14.393507 0.00 0.401995 0.00 0.007342 0.00 0.3226 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.560268 GB ] [ VIRT MEM : 5.385239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.578949 s ] [ CPU TIME: 520.417877 s ] <<<<< .. + +* Number of generators 353 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.560268 GB ] [ VIRT MEM : 5.385239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.579208 s ] [ CPU TIME: 520.424583 s ] <<<<< .. + +* Number of selectors 353 +* pt2_n_tasks_max 1 +* Number of tasks 353 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3154208626598120E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 351 -14.394768 0.00 0.511243 0.00 0.024203 0.00 0.4336 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.268478868221777E-003 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -1.160789886493695E-003 8.165968946844353E-010 + -9.285846336267819E-010 3.936191132209989E-010 5.469714912708229E-005 + 1.271020962134985E-004 + 0.000000000000000E+000 2.771380432137996E-003 -1.276366695311371E-005 + -1.401884429178548E-005 0.000000000000000E+000 2.080543432429652E-004 + 7.701535059052888E-004 1.850369933193009E-004 0.000000000000000E+000 + 0.000000000000000E+000 + 0.000000000000000E+000 -1.276366695311371E-005 2.912600023337509E-003 + -1.714731079125366E-004 0.000000000000000E+000 -7.003668052021531E-004 + 2.931481529554619E-004 -3.997804806494675E-004 0.000000000000000E+000 + 0.000000000000000E+000 + 0.000000000000000E+000 -1.401884429178548E-005 -1.714731079125366E-004 + 3.195365660101278E-003 0.000000000000000E+000 -3.654116940297351E-004 + -1.331299679057173E-004 9.452418070874356E-004 0.000000000000000E+000 + 0.000000000000000E+000 + -1.160789886493695E-003 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 3.053631461171658E-003 -3.832424331781952E-010 + 6.487339762887288E-011 1.881803966539544E-011 -2.117315852003990E-004 + -3.401351427700893E-006 + 8.165968946844353E-010 2.080543432429652E-004 -7.003668052021531E-004 + -3.654116940297351E-004 -3.832424331781952E-010 1.314124247193700E-003 + -1.046481884708677E-006 -1.594968944983839E-005 1.520426752287961E-009 + -1.666468461200352E-008 + -9.285846336267819E-010 7.701535059052888E-004 2.931481529554619E-004 + -1.331299679057173E-004 6.487339762887288E-011 -1.046481884708677E-006 + 1.348654432464593E-003 -1.690389764781610E-005 2.000999512481086E-009 + -2.078321755177685E-010 + 3.936191132209989E-010 1.850369933193009E-004 -3.997804806494675E-004 + 9.452418070874356E-004 1.881803966539544E-011 -1.594968944983839E-005 + -1.690389764781610E-005 1.509181904471524E-003 1.150735231489175E-009 + -1.212372349035417E-008 + 5.469714912708229E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -2.117315852003990E-004 1.520426752287961E-009 + 2.000999512481086E-009 1.150735231489175E-009 7.341839222621740E-003 + -2.118916024071243E-003 + 1.271020962134985E-004 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -3.401351427700893E-006 -1.666468461200352E-008 + -2.078321755177685E-010 -1.212372349035417E-008 -2.118916024071243E-003 + 2.420289642728578E-002 + ------- + +.. >>>>> [ RES MEM : 2.560268 GB ] [ VIRT MEM : 5.385239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.046253 s ] [ CPU TIME: 532.034977 s ] <<<<< .. + +* Number of generators 1282 +* Number of comb teeth 92 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.029596 3.346931 2.194779 + 1.856460 6.398408 4.900884 5.253377 3.159202 + 2.184299 + +.. >>>>> [ RES MEM : 2.560268 GB ] [ VIRT MEM : 5.385239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.052703 s ] [ CPU TIME: 532.209112 s ] <<<<< .. + +* Number of selectors 1282 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.029596 3.346931 2.194779 + 1.856460 6.398408 4.900884 5.253377 3.159202 + 2.184299 +* Correlation ratio 0.8048003084469555 + +Summary at N_det = 1345 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.63799084 -14.44501315 -14.44492407 -14.44454481 -14.39177899 -14.36483730 -14.36457185 -14.36388680 -14.36190036 -14.35696224 +# Excit. (au) 0.00000000 0.19297769 0.19306677 0.19344603 0.24621184 0.27315354 0.27341898 0.27410403 0.27609048 0.28102860 +# Excit. (eV) 0.00000000 5.25119236 5.25361636 5.26393669 6.69976817 7.43288921 7.44011243 7.45875361 7.51280746 7.64718075 +# PT2 -0.01584145 0.00000000 -0.01569640 0.00000000 -0.01366012 0.00000000 -0.01426658 0.00000000 -0.01084488 0.00000000 -0.01104543 0.00000000 -0.01107065 0.00000000 -0.01194841 0.00000000 -0.03160701 0.00000000 -0.03780608 0.00000000 +# rPT2 -0.01578984 0.00000000 -0.01565302 0.00000000 -0.01362045 0.00000000 -0.01422114 0.00000000 -0.01081187 0.00000000 -0.01103093 0.00000000 -0.01105574 0.00000000 -0.01193041 0.00000000 -0.03137665 0.00000000 -0.03691268 0.00000000 +# +# E+PT2 -14.65383229 0.00000000 -14.46070955 0.00000000 -14.45858419 0.00000000 -14.45881139 0.00000000 -14.40262388 0.00000000 -14.37588273 0.00000000 -14.37564250 0.00000000 -14.37583522 0.00000000 -14.39350737 0.00000000 -14.39476831 0.00000000 +# E+rPT2 -14.65378068 0.00000000 -14.46066617 0.00000000 -14.45854452 0.00000000 -14.45876595 0.00000000 -14.40259086 0.00000000 -14.37586823 0.00000000 -14.37562759 0.00000000 -14.37581721 0.00000000 -14.39327701 0.00000000 -14.39387492 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.19312273 0.00000000 0.19524810 0.00000000 0.19502090 0.00000000 0.25120841 0.00000000 0.27794956 0.00000000 0.27818979 0.00000000 0.27799707 0.00000000 0.26032491 0.00000000 0.25906397 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 5.25513926 0.00000000 5.31297342 0.00000000 5.30679093 0.00000000 6.83573166 0.00000000 7.56339571 0.00000000 7.56993259 0.00000000 7.56468854 0.00000000 7.08380441 0.00000000 7.04949250 0.00000000 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 1345 + N_states = 10 + N_sop = 524 + + * State 1 + < S^2 > = 3.186535035249284E-014 + E = -14.6379908367238 + Variance = 0.166907371403348 +/- 0.000000000000000E+000 + PT norm = 5.717061192799826E-002 +/- 0.000000000000000E+000 + PT2 = -1.584144846189073E-002 +/- 0.000000000000000E+000 + rPT2 = -1.578983970448401E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.6538322851857 +/- 0.000000000000000E+000 + E+rPT2 = -14.6537806764283 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 5.115531025181982E-014 + E = -14.4450131506860 + Variance = 0.142323620390639 +/- 0.000000000000000E+000 + PT norm = 5.264390213631581E-002 +/- 0.000000000000000E+000 + PT2 = -1.569640265895187E-002 +/- 0.000000000000000E+000 + rPT2 = -1.565302217957956E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.4607095533449 +/- 0.000000000000000E+000 + E+rPT2 = -14.4606661728655 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = -7.257554937672858E-015 + E = -14.4449240701609 + Variance = 0.142430281556759 +/- 0.000000000000000E+000 + PT norm = 5.396850955267811E-002 +/- 0.000000000000000E+000 + PT2 = -1.366011767195793E-002 +/- 0.000000000000000E+000 + rPT2 = -1.362044675841151E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.4585841878329 +/- 0.000000000000000E+000 + E+rPT2 = -14.4585445169193 +/- 0.000000000000000E+000 + + * State 4 + < S^2 > = 3.757952867050023E-014 + E = -14.4445448051151 + Variance = 0.143807070737799 +/- 0.000000000000000E+000 + PT norm = 5.652756548889469E-002 +/- 0.000000000000000E+000 + PT2 = -1.426658481456791E-002 +/- 0.000000000000000E+000 + rPT2 = -1.422114306237900E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.4588113899297 +/- 0.000000000000000E+000 + E+rPT2 = -14.4587659481775 +/- 0.000000000000000E+000 + + * State 5 + < S^2 > = 1.506056104780665E-012 + E = -14.3917789919029 + Variance = 0.115005797333969 +/- 0.000000000000000E+000 + PT norm = 5.525967300999580E-002 +/- 0.000000000000000E+000 + PT2 = -1.084488404779396E-002 +/- 0.000000000000000E+000 + rPT2 = -1.081186858572653E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.4026238759507 +/- 0.000000000000000E+000 + E+rPT2 = -14.4025908604886 +/- 0.000000000000000E+000 + + * State 6 + < S^2 > = -7.471605367568976E-014 + E = -14.3648373007230 + Variance = 0.128240745825979 +/- 0.000000000000000E+000 + PT norm = 3.625085167542551E-002 +/- 0.000000000000000E+000 + PT2 = -1.104542511938437E-002 +/- 0.000000000000000E+000 + rPT2 = -1.103092910797451E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3758827258424 +/- 0.000000000000000E+000 + E+rPT2 = -14.3758682298310 +/- 0.000000000000000E+000 + + * State 7 + < S^2 > = 1.148715699794699E-013 + E = -14.3645718525944 + Variance = 0.133168419362959 +/- 0.000000000000000E+000 + PT norm = 3.672403072192094E-002 +/- 0.000000000000000E+000 + PT2 = -1.107064726774357E-002 +/- 0.000000000000000E+000 + rPT2 = -1.105573689917034E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3756424998622 +/- 0.000000000000000E+000 + E+rPT2 = -14.3756275894936 +/- 0.000000000000000E+000 + + * State 8 + < S^2 > = -1.548644518596600E-013 + E = -14.3638868018316 + Variance = 0.144657381677771 +/- 0.000000000000000E+000 + PT norm = 3.884819049159850E-002 +/- 0.000000000000000E+000 + PT2 = -1.194841319479862E-002 +/- 0.000000000000000E+000 + rPT2 = -1.193040803887339E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3758352150264 +/- 0.000000000000000E+000 + E+rPT2 = -14.3758172098704 +/- 0.000000000000000E+000 + + * State 9 + < S^2 > = 3.925616410729727E-014 + E = -14.3619003604711 + Variance = 0.401995045674653 +/- 0.000000000000000E+000 + PT norm = 8.568453315868471E-002 +/- 0.000000000000000E+000 + PT2 = -3.160701364953945E-002 +/- 0.000000000000000E+000 + rPT2 = -3.137665132020227E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3935073741206 +/- 0.000000000000000E+000 + E+rPT2 = -14.3932770117913 +/- 0.000000000000000E+000 + + * State 10 + < S^2 > = 2.373527075074862E-013 + E = -14.3569622350444 + Variance = 0.511243448839434 +/- 0.000000000000000E+000 + PT norm = 0.155572801052388 +/- 0.000000000000000E+000 + PT2 = -3.780607819293758E-002 +/- 0.000000000000000E+000 + rPT2 = -3.691268431754689E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3947683132373 +/- 0.000000000000000E+000 + E+rPT2 = -14.3938749193619 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.192977686037871 5.25119235769831 + Delta E = 0.193066766562909 5.25361636319814 + Delta E = 0.193446031608728 5.26393669479210 + Delta E = 0.246211844820964 6.69976816721143 + Delta E = 0.273153536000807 7.43288921209377 + Delta E = 0.273418984129410 7.44011242640888 + Delta E = 0.274104034892268 7.45875361443643 + Delta E = 0.276090476252771 7.51280745820176 + Delta E = 0.281028601679450 7.64718074785168 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.193122731840811 5.25513925657326 + Delta E = 0.195248097352841 5.31297342052888 + Delta E = 0.195020895256050 5.30679093415535 + Delta E = 0.251208409235060 6.83573166332724 + Delta E = 0.277949559343313 7.56339570556765 + Delta E = 0.278189785323558 7.56993258999967 + Delta E = 0.277997070159361 7.56468854122790 + Delta E = 0.260324911065121 7.08380441060623 + Delta E = 0.259063971948403 7.04949249616067 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.193114503562775 5.25491535363595 + Delta E = 0.195236159508981 5.31264857512456 + Delta E = 0.195014728250832 5.30662312133029 + Delta E = 0.251189815939721 6.83522571379290 + Delta E = 0.277912446597316 7.56238581591590 + Delta E = 0.278153086934724 7.56893397558499 + Delta E = 0.277963466557878 7.56377414029938 + Delta E = 0.260503664637052 7.08866854495310 + Delta E = 0.259905757066387 7.07239864489290 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.6477180223550 + Vee = 4.41435690809750 + Vecp = 0.000000000000000E+000 + T = 14.5953702775337 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0225001772571 + Vee = 4.17910818927718 + Vecp = 0.000000000000000E+000 + T = 14.3983788372940 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0222363260844 + Vee = 4.17907520012100 + Vecp = 0.000000000000000E+000 + T = 14.3982370558025 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0172068212011 + Vee = 4.17685187173341 + Vecp = 0.000000000000000E+000 + T = 14.3958101443525 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3971812442270 + Vee = 3.70839048607035 + Vecp = 0.000000000000000E+000 + T = 14.2970117662538 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3030079735637 + Vee = 3.66208436826019 + Vecp = 0.000000000000000E+000 + T = 14.2760863045805 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3051347289522 + Vee = 3.66393028396332 + Vecp = 0.000000000000000E+000 + T = 14.2766325923945 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3213967779908 + Vee = 3.67629057671546 + Vecp = 0.000000000000000E+000 + T = 14.2812193994438 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.7742659429185 + Vee = 4.06189245500055 + Vecp = 0.000000000000000E+000 + T = 14.3504731274469 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.7752919479977 + Vee = 4.08696971781888 + Vecp = 0.000000000000000E+000 + T = 14.3313599951344 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0001 -14.57337848 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0750 -14.45866094 0.11471753 3.12162427 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0707 -14.45725235 0.11612613 3.15995422 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0762 -14.45631510 0.11706337 3.18545785 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0517 -14.40051780 0.17286067 4.70378038 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0436 -14.37610030 0.19727818 5.36821477 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0516 -14.37356733 0.19981115 5.43714044 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0500 -14.37399773 0.19938074 5.42542853 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0060 -14.26777241 0.30560607 8.31596801 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0200 -14.20122430 0.37215417 10.12683481 + =========== =================== =================== =================== + +* Number of unique alpha determinants 408 +* Number of unique beta determinants 408 + +.. >>>>> [ RES MEM : 2.560566 GB ] [ VIRT MEM : 5.385239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.235753 s ] [ CPU TIME: 537.171838 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 2485 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.4902117326855659E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.6379908362 0.000000 0.164E-02 -14.4450130096 0.000000 0.775E-03 -14.4449240490 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0.939E-03 + 14 -14.6451237214 0.000000 0.271E-14 -14.4502747105 0.000000 0.128E-03 -14.4496154026 0.000000 0.304E-02 -14.4495969754 -0.000000 0.911E-05 -14.3965702922 0.000000 0.763E-15 -14.3827055080 -0.000000 0.382E-17 -14.3823177004 0.000000 0.166E-17 -14.3693142842 0.000000 0.114E-05 -14.3690753972 0.000000 0.249E-04 -14.3689239025 -0.000000 0.939E-03 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.612244 GB ] [ VIRT MEM : 5.438198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.601133 s ] [ CPU TIME: 771.320587 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.580215 GB ] [ VIRT MEM : 5.406464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.602977 s ] [ CPU TIME: 771.372284 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 80 +* Number of determinants 2485 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.1250373609364033 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.6451237210 0.000000 0.364E-10 -14.4503536785 0.000000 0.133E-04 -14.4499999511 0.000000 0.350E-04 -14.4491580342 0.000001 0.478E-04 -14.3965702921 0.000000 0.110E-10 -14.3827055077 0.000000 0.134E-09 -14.3823177003 0.000000 0.111E-08 -14.3693132016 0.000000 0.869E-07 -14.3691255713 0.000006 0.479E-03 -14.3690600963 0.000001 0.759E-04 + 1 -14.6451237214 0.000000 0.847E-12 -14.4503561626 0.000000 0.315E-04 -14.4500064050 0.000001 0.790E-04 -14.4491667485 0.000001 0.105E-03 -14.3965702922 0.000000 0.935E-12 -14.3827055080 0.000000 0.895E-10 -14.3823177004 0.000000 0.105E-08 -14.3693132162 0.000000 0.985E-06 -14.3691863168 0.000011 0.276E-02 -14.3690646486 0.000000 0.102E-03 + 2 -14.6451237214 0.000000 0.285E-13 -14.4503566700 0.000000 0.912E-06 -14.4500076812 0.000000 0.233E-05 -14.4491684442 0.000000 0.313E-05 -14.3965702922 0.000000 0.470E-13 -14.3827055080 0.000000 0.743E-12 -14.3823177004 0.000000 0.499E-11 -14.3693132228 0.000000 0.580E-07 -14.3692040684 0.000001 0.101E-03 -14.3690652059 0.000000 0.278E-05 + 3 -14.6451237214 0.000000 0.423E-14 -14.4503568071 0.000000 0.520E-06 -14.4500080263 0.000000 0.133E-05 -14.4491689024 0.000000 0.179E-05 -14.3965702922 0.000000 0.714E-14 -14.3827055080 0.000000 0.228E-12 -14.3823177004 0.000000 0.929E-13 -14.3693132245 0.000000 0.254E-07 -14.3692077292 0.000000 0.348E-04 -14.3690653033 0.000000 0.905E-06 + 4 -14.6451237214 0.000000 0.552E-15 -14.4503568622 0.000000 0.345E-08 -14.4500081649 0.000000 0.861E-08 -14.4491690866 0.000000 0.115E-07 -14.3965702922 0.000000 0.196E-14 -14.3827055080 0.000000 0.178E-13 -14.3823177004 0.000000 0.185E-13 -14.3693132255 0.000000 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0.318E-15 -14.3693132257 0.000000 0.103E-11 -14.3692101466 0.000000 0.191E-08 -14.3690653649 0.000000 0.484E-10 + 8 -14.6451237214 0.000000 0.109E-19 -14.4503568729 0.000000 0.101E-12 -14.4500081917 0.000000 0.256E-12 -14.4491691223 0.000000 0.343E-12 -14.3965702922 -0.000000 0.544E-17 -14.3827055080 -0.000000 0.432E-18 -14.3823177004 0.000000 0.257E-17 -14.3693132257 0.000000 0.193E-12 -14.3692101474 0.000000 0.400E-09 -14.3690653649 0.000000 0.101E-10 + 9 -14.6451237214 0.000000 0.229E-21 -14.4503568729 0.000000 0.364E-14 -14.4500081917 -0.000000 0.911E-14 -14.4491691223 0.000000 0.122E-13 -14.3965702922 -0.000000 0.496E-17 -14.3827055080 -0.000000 0.382E-19 -14.3823177004 0.000000 0.508E-18 -14.3693132257 -0.000000 0.382E-14 -14.3692101474 0.000000 0.871E-11 -14.3690653649 -0.000000 0.222E-12 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.716164 GB ] [ VIRT MEM : 5.544411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.037650 s ] [ CPU TIME: 811.536677 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.686958 GB ] [ VIRT MEM : 5.507782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.038449 s ] [ CPU TIME: 811.559109 s ] <<<<< .. + +* Energy of state 1 -14.64512372140577 +* S^2 of state 1 0.9328328336566827E-18 +* Energy of state 2 -14.45035687291043 +* S^2 of state 2 0.1693860459917126E-13 +* Energy of state 3 -14.45000819173705 +* S^2 of state 3 -0.2340789784269629E-13 +* Energy of state 4 -14.44916912228792 +* S^2 of state 4 0.1653691276231642E-13 +* Energy of state 5 -14.39657029217002 +* S^2 of state 5 -0.4526106729191001E-17 +* Energy of state 6 -14.38270550796328 +* S^2 of state 6 -0.6027932255200331E-16 +* Energy of state 7 -14.38231770044125 +* S^2 of state 7 0.1335282806618565E-15 +* Energy of state 8 -14.36931322568054 +* S^2 of state 8 -0.1364749886377099E-14 +* Energy of state 9 -14.36921014740604 +* S^2 of state 9 0.5985063048032905E-12 +* Energy of state 10 -14.36906536488274 +* S^2 of state 10 -0.2011930739063948E-15 +* Saved determinants 2485 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.686958 GB ] [ VIRT MEM : 5.507782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.293927 s ] [ CPU TIME: 818.136654 s ] <<<<< .. + +* Number of generators 2416 +* Number of comb teeth 16 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 2.238896 2.327665 2.057111 + 1.845677 2.028142 2.078106 5.238169 4.031653 + 5.569539 + +.. >>>>> [ RES MEM : 2.686958 GB ] [ VIRT MEM : 5.507782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.313945 s ] [ CPU TIME: 818.677061 s ] <<<<< .. + +* Number of selectors 2416 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -14.64512372140577 +* PT2 Energy denominator -14.45035687291043 +* PT2 Energy denominator -14.45000819173705 +* PT2 Energy denominator -14.44916912228792 +* PT2 Energy denominator -14.39657029217002 +* PT2 Energy denominator -14.38270550796328 +* PT2 Energy denominator -14.38231770044125 +* PT2 Energy denominator -14.36931322568054 +* PT2 Energy denominator -14.36921014740604 +* PT2 Energy denominator -14.36906536488274 + +.. >>>>> [ RES MEM : 2.600952 GB ] [ VIRT MEM : 5.416435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.328690 s ] [ CPU TIME: 819.075165 s ] <<<<< .. + +* Number of generators 632 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.600952 GB ] [ VIRT MEM : 5.416435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.329105 s ] [ CPU TIME: 819.086385 s ] <<<<< .. + +* Number of selectors 632 +* pt2_n_tasks_max 1 +* Number of tasks 632 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3925602376461029E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 631 -14.652396 0.00 0.063460 0.00 0.001520 0.00 0.7436 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.594608 GB ] [ VIRT MEM : 5.409702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.124337 s ] [ CPU TIME: 839.946867 s ] <<<<< .. + +* Number of generators 1484 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 2.594608 GB ] [ VIRT MEM : 5.409702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.142044 s ] [ CPU TIME: 840.419331 s ] <<<<< .. + +* Number of selectors 1484 +* pt2_n_tasks_max 1 +* Number of tasks 1484 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.4008545979857445E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1328 -14.458771 0.00 0.080998 0.00 0.001768 0.00 0.9584 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.602139 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.139283 s ] [ CPU TIME: 861.481069 s ] <<<<< .. + +* Number of generators 1517 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 2.602139 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.163221 s ] [ CPU TIME: 862.066185 s ] <<<<< .. + +* Number of selectors 1517 +* pt2_n_tasks_max 1 +* Number of tasks 1517 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.4011757891625166E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1367 -14.458833 0.00 0.082614 0.00 0.002045 0.00 0.9221 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.603401 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.161117 s ] [ CPU TIME: 884.104625 s ] <<<<< .. + +* Number of generators 1481 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 2.603401 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.178433 s ] [ CPU TIME: 884.566368 s ] <<<<< .. + +* Number of selectors 1481 +* pt2_n_tasks_max 1 +* Number of tasks 1481 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.4008256968110800E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1324 -14.458829 0.00 0.092521 0.00 0.002114 0.00 0.9101 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.603447 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.148452 s ] [ CPU TIME: 905.931442 s ] <<<<< .. + +* Number of generators 711 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.603447 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.148878 s ] [ CPU TIME: 905.942140 s ] <<<<< .. + +* Number of selectors 711 +* pt2_n_tasks_max 1 +* Number of tasks 711 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3933291498571635E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 710 -14.402650 0.00 0.060947 0.00 0.001298 0.00 0.6156 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.603458 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.800327 s ] [ CPU TIME: 920.038332 s ] <<<<< .. + +* Number of generators 749 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.603458 GB ] [ VIRT MEM : 5.418301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.800591 s ] [ CPU TIME: 920.044909 s ] <<<<< .. + +* Number of selectors 749 +* pt2_n_tasks_max 1 +* Number of tasks 749 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3936990063637495E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 747 -14.390227 0.00 0.066472 0.00 0.001920 0.00 0.5318 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.603172 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.387465 s ] [ CPU TIME: 933.057059 s ] <<<<< .. + +* Number of generators 752 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.603172 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.387741 s ] [ CPU TIME: 933.063901 s ] <<<<< .. + +* Number of selectors 752 +* pt2_n_tasks_max 1 +* Number of tasks 752 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3937282055616378E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 751 -14.390244 0.00 0.073445 0.00 0.001870 0.00 0.6079 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.603172 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.024824 s ] [ CPU TIME: 947.698842 s ] <<<<< .. + +* Number of generators 1605 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 2.603172 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.048930 s ] [ CPU TIME: 948.301457 s ] <<<<< .. + +* Number of selectors 1605 +* pt2_n_tasks_max 1 +* Number of tasks 1605 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.4020322989672422E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1341 -14.376570 0.438E-06 0.083001 0.736E-05 0.000929 0.269E-07 1.0000 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.603191 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.088124 s ] [ CPU TIME: 970.498644 s ] <<<<< .. + +* Number of generators 1603 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 2.603191 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.105550 s ] [ CPU TIME: 970.963298 s ] <<<<< .. + +* Number of selectors 1603 +* pt2_n_tasks_max 1 +* Number of tasks 1603 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.4020128328353167E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1403 -14.376442 0.00 0.083455 0.00 0.000940 0.00 0.9897 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.603195 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.122843 s ] [ CPU TIME: 993.228412 s ] <<<<< .. + +* Number of generators 1598 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 2.603195 GB ] [ VIRT MEM : 5.414391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.140334 s ] [ CPU TIME: 993.642701 s ] <<<<< .. + +* Number of selectors 1598 +* pt2_n_tasks_max 1 +* Number of tasks 1598 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.4019644655287266E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1318 -14.376407 0.00 0.086046 0.00 0.000988 0.00 0.9266 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.519803391425451E-003 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -6.501422240830324E-004 -7.443715479341450E-005 + -3.362367285811970E-005 -1.102843292903170E-010 6.387980481137155E-010 + -1.978951193937782E-010 + 0.000000000000000E+000 1.768223111810394E-003 -5.512847755705546E-005 + -2.139998521435233E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -9.938061600033802E-005 -6.030645507046405E-004 + -9.835509936044360E-005 + 0.000000000000000E+000 -5.512847755705546E-005 2.045092810940141E-003 + -9.063683009518923E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 3.082599739706248E-004 1.230838304533701E-004 + -6.400989769268377E-004 + 0.000000000000000E+000 -2.139998521435233E-005 -9.063683009518923E-005 + 2.114435823269421E-003 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 5.891809543546950E-004 -1.718608911667178E-004 + 3.747144345910812E-004 + -6.501422240830324E-004 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.298231686961543E-003 1.160307443238466E-004 + 6.201590197662797E-005 6.316904327673516E-010 -1.082288396994395E-009 + 3.225567947354779E-010 + -7.443715479341450E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.160307443238466E-004 1.920490234801074E-003 + 1.454185228276780E-004 2.816562978220844E-010 8.138588698877642E-010 + 4.072808922543830E-010 + -3.362367285811970E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 6.201590197662797E-005 1.454185228276780E-004 + 1.869988568388189E-003 -1.475597270954387E-009 -4.657201067118160E-010 + 4.604340568926392E-010 + -1.102843292903170E-010 -9.938061600033802E-005 3.082599739706248E-004 + 5.891809543546950E-004 6.316904327673516E-010 2.816562978220844E-010 + -1.475597270954387E-009 9.292023100574620E-004 -4.948920899930445E-006 + 1.144342697427397E-005 + 6.387980481137155E-010 -6.030645507046405E-004 1.230838304533701E-004 + -1.718608911667178E-004 -1.082288396994395E-009 8.138588698877642E-010 + -4.657201067118160E-010 -4.948920899930445E-006 9.402842364937210E-004 + -3.320250850049881E-005 + -1.978951193937782E-010 -9.835509936044360E-005 -6.400989769268377E-004 + 3.747144345910812E-004 3.225567947354779E-010 4.072808922543830E-010 + 4.604340568926392E-010 1.144342697427397E-005 -3.320250850049881E-005 + 9.878634623801301E-004 + ------- + +.. >>>>> [ RES MEM : 2.602272 GB ] [ VIRT MEM : 5.413212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.097009 s ] [ CPU TIME: 1013.769578 s ] <<<<< .. + +* Number of generators 2416 +* Number of comb teeth 16 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 2.238896 2.327665 2.057111 + 1.845677 2.028142 2.078106 5.238169 4.031653 + 5.569539 + +.. >>>>> [ RES MEM : 2.597584 GB ] [ VIRT MEM : 5.408524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.113818 s ] [ CPU TIME: 1014.167977 s ] <<<<< .. + +* Number of selectors 2416 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 2.238896 2.327665 2.057111 + 1.845677 2.028142 2.078106 5.238169 4.031653 + 5.569539 +* Correlation ratio 0.9086530277100284 + +Summary at N_det = 2485 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.64512372 -14.45035687 -14.45000819 -14.44916912 -14.39657029 -14.38270551 -14.38231770 -14.36931323 -14.36921015 -14.36906536 +# Excit. (au) 0.00000000 0.19476685 0.19511553 0.19595460 0.24855343 0.26241821 0.26280602 0.27581050 0.27591357 0.27605836 +# Excit. (eV) 0.00000000 5.29987797 5.30936607 5.33219832 6.76348595 7.14076609 7.15131888 7.50518880 7.50799370 7.51193344 +# PT2 -0.00727270 0.00000000 -0.00841435 0.00000000 -0.00882506 0.00000000 -0.00965959 0.00000000 -0.00607957 0.00000000 -0.00752116 0.00000000 -0.00792617 0.00000000 -0.00725725 0.00000043 -0.00723165 0.00000000 -0.00734184 0.00000000 +# rPT2 -0.00726167 0.00000000 -0.00839950 0.00000000 -0.00880704 0.00000000 -0.00963921 0.00000000 -0.00607169 0.00000000 -0.00750674 0.00000000 -0.00791137 0.00000000 -0.00725052 0.00000043 -0.00722486 0.00000000 -0.00733460 0.00000000 +# +# E+PT2 -14.65239642 0.00000000 -14.45877122 0.00000000 -14.45883325 0.00000000 -14.45882872 0.00000000 -14.40264986 0.00000000 -14.39022667 0.00000000 -14.39024387 0.00000000 -14.37657048 0.00000043 -14.37644180 0.00000000 -14.37640721 0.00000000 +# E+rPT2 -14.65238539 0.00000000 -14.45875637 0.00000000 -14.45881524 0.00000000 -14.45880834 0.00000000 -14.40264198 0.00000000 -14.39021225 0.00000000 -14.39022907 0.00000000 -14.37656374 0.00000043 -14.37643501 0.00000000 -14.37639996 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.19362520 0.00000000 0.19356318 0.00000000 0.19356771 0.00000000 0.24974656 0.00000000 0.26216976 0.00000000 0.26215256 0.00000000 0.27582594 0.00000043 0.27595462 0.00000000 0.27598921 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 5.26881210 0.00000000 5.26712434 0.00000000 5.26724763 0.00000000 6.79595268 0.00000000 7.13400525 0.00000000 7.13353717 0.00000000 7.50560915 0.00001161 7.50911069 0.00000000 7.51005199 0.00000000 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 2485 + N_states = 10 + N_sop = 890 + + * State 1 + < S^2 > = 9.328328336566827E-019 + E = -14.6451237214058 + Variance = 6.345996848273396E-002 +/- 0.000000000000000E+000 + PT norm = 3.898465584592804E-002 +/- 0.000000000000000E+000 + PT2 = -7.272701324474329E-003 +/- 0.000000000000000E+000 + rPT2 = -7.261665021347489E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.6523964227302 +/- 0.000000000000000E+000 + E+rPT2 = -14.6523853864271 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.693860459917126E-014 + E = -14.4503568729104 + Variance = 8.099767675370709E-002 +/- 0.000000000000000E+000 + PT norm = 4.205024508621077E-002 +/- 0.000000000000000E+000 + PT2 = -8.414350618576025E-003 +/- 0.000000000000000E+000 + rPT2 = -8.399498431322146E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.4587712235290 +/- 0.000000000000000E+000 + E+rPT2 = -14.4587563713418 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = -2.340789784269629E-014 + E = -14.4500081917371 + Variance = 8.261408380627780E-002 +/- 0.000000000000000E+000 + PT norm = 4.522270238431291E-002 +/- 0.000000000000000E+000 + PT2 = -8.825055531791949E-003 +/- 0.000000000000000E+000 + rPT2 = -8.807044308790410E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.4588332472688 +/- 0.000000000000000E+000 + E+rPT2 = -14.4588152360458 +/- 0.000000000000000E+000 + + * State 4 + < S^2 > = 1.653691276231642E-014 + E = -14.4491691222879 + Variance = 9.252137090833165E-002 +/- 0.000000000000000E+000 + PT norm = 4.598299493583928E-002 +/- 0.000000000000000E+000 + PT2 = -9.659594378914428E-003 +/- 0.000000000000000E+000 + rPT2 = -9.639212881888843E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.4588287166668 +/- 0.000000000000000E+000 + E+rPT2 = -14.4588083351698 +/- 0.000000000000000E+000 + + * State 5 + < S^2 > = -4.526106729191001E-018 + E = -14.3965702921700 + Variance = 6.094713839801139E-002 +/- 0.000000000000000E+000 + PT norm = 3.603098232024132E-002 +/- 0.000000000000000E+000 + PT2 = -6.079571507371803E-003 +/- 0.000000000000000E+000 + rPT2 = -6.071689048255979E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.4026498636774 +/- 0.000000000000000E+000 + E+rPT2 = -14.4026419812183 +/- 0.000000000000000E+000 + + * State 6 + < S^2 > = -6.027932255200331E-017 + E = -14.3827055079633 + Variance = 6.647166489604031E-002 +/- 0.000000000000000E+000 + PT norm = 4.382339825710774E-002 +/- 0.000000000000000E+000 + PT2 = -7.521157485794107E-003 +/- 0.000000000000000E+000 + rPT2 = -7.506740863271012E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3902266654491 +/- 0.000000000000000E+000 + E+rPT2 = -14.3902122488266 +/- 0.000000000000000E+000 + + * State 7 + < S^2 > = 1.335282806618565E-016 + E = -14.3823177004413 + Variance = 7.344451339766839E-002 +/- 0.000000000000000E+000 + PT norm = 4.324336444344021E-002 +/- 0.000000000000000E+000 + PT2 = -7.926166862949190E-003 +/- 0.000000000000000E+000 + rPT2 = -7.911372686465242E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3902438673042 +/- 0.000000000000000E+000 + E+rPT2 = -14.3902290731277 +/- 0.000000000000000E+000 + + * State 8 + < S^2 > = -1.364749886377099E-015 + E = -14.3693132256805 + Variance = 8.300054497607723E-002 +/- 7.155832218580890E-006 + PT norm = 3.048281991642935E-002 +/- 4.318454924544331E-007 + PT2 = -7.257253589211438E-003 +/- 4.266975343689420E-007 + rPT2 = -7.250516392630296E-003 +/- 4.263014141101700E-007 + E+PT2 = -14.3765704792698 +/- 4.266975343689420E-007 + E+rPT2 = -14.3765637420732 +/- 4.263014141101700E-007 + + * State 9 + < S^2 > = 5.985063048032905E-013 + E = -14.3692101474060 + Variance = 8.345495726022044E-002 +/- 0.000000000000000E+000 + PT norm = 3.066405446925962E-002 +/- 0.000000000000000E+000 + PT2 = -7.231652892959533E-003 +/- 0.000000000000000E+000 + rPT2 = -7.224859471487611E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3764418002990 +/- 0.000000000000000E+000 + E+rPT2 = -14.3764350068775 +/- 0.000000000000000E+000 + + * State 10 + < S^2 > = -2.011930739063948E-016 + E = -14.3690653648827 + Variance = 8.604598051975372E-002 +/- 0.000000000000000E+000 + PT norm = 3.143029529578318E-002 +/- 0.000000000000000E+000 + PT2 = -7.341843022404922E-003 +/- 0.000000000000000E+000 + rPT2 = -7.334597441581118E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3764072079051 +/- 0.000000000000000E+000 + E+rPT2 = -14.3763999623243 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.194766848495338 5.29987796698417 + Delta E = 0.195115529668714 5.30936606869427 + Delta E = 0.195954599117844 5.33219832028415 + Delta E = 0.248553429235743 6.76348594949109 + Delta E = 0.262418213442487 7.14076609188694 + Delta E = 0.262806020964513 7.15131887618927 + Delta E = 0.275810495725224 7.50518879701486 + Delta E = 0.275913573999730 7.50799370082755 + Delta E = 0.276058356523025 7.51193343549566 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.193625199201236 5.26881209521710 + Delta E = 0.193563175461396 5.26712434263115 + Delta E = 0.193567706063404 5.26724762663940 + Delta E = 0.249746559052846 6.79595267818884 + Delta E = 0.262169757281167 7.13400525273329 + Delta E = 0.262152555426038 7.13353716623041 + Delta E = 0.275825943460487 7.50560915146631 + Delta E = 0.275954622431245 7.50911068597901 + Delta E = 0.275989214825095 7.51005199332882 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.193629015085363 5.26891593075363 + Delta E = 0.193570150381271 5.26731413994241 + Delta E = 0.193577051257303 5.26750192241728 + Delta E = 0.249743405208835 6.79586685768852 + Delta E = 0.262173137600564 7.13409723594517 + Delta E = 0.262156313299396 7.13363942321287 + Delta E = 0.275821644353942 7.50549216677291 + Delta E = 0.275950379549591 7.50899523124340 + Delta E = 0.275985424102792 7.50994884248068 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.6571839707556 + Vee = 4.40612959694254 + Vecp = 0.000000000000000E+000 + T = 14.6059306524073 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0395180404897 + Vee = 4.18121334205694 + Vecp = 0.000000000000000E+000 + T = 14.4079478255223 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0353280086826 + Vee = 4.17958479828220 + Vecp = 0.000000000000000E+000 + T = 14.4057350186634 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0333503697863 + Vee = 4.18052542097126 + Vecp = 0.000000000000000E+000 + T = 14.4036558265272 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4626372323466 + Vee = 3.72149556489611 + Vecp = 0.000000000000000E+000 + T = 14.3445713752804 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8007853792142 + Vee = 4.07382623167130 + Vecp = 0.000000000000000E+000 + T = 14.3442536395796 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.7962620744366 + Vee = 4.07502288364276 + Vecp = 0.000000000000000E+000 + T = 14.3389214903525 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3712826038702 + Vee = 3.69254693272614 + Vecp = 0.000000000000000E+000 + T = 14.3094224454635 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3700056523201 + Vee = 3.69236707782421 + Vecp = 0.000000000000000E+000 + T = 14.3084284270898 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3645380904007 + Vee = 3.69226079658066 + Vecp = 0.000000000000000E+000 + T = 14.3032119289373 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0158 -14.65119731 + -0.0001 -14.58857083 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0157 -14.45654484 0.19465247 5.29676548 + -0.0750 -14.45803562 0.13053521 3.55204531 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0136 -14.45931057 0.19188674 5.22150621 + -0.0707 -14.45770657 0.13086426 3.56099923 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0142 -14.45889751 0.19229980 5.23274621 + -0.0762 -14.45683053 0.13174030 3.58483742 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0108 -14.40270746 0.24848985 6.76175581 + -0.0517 -14.40113043 0.18744039 5.10051486 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0110 -14.42076590 0.23043141 6.27036036 + -0.0436 -14.38578829 0.20278253 5.51799598 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0111 -14.42696711 0.22423020 6.10161680 + -0.0516 -14.38332872 0.20524211 5.58492440 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0119 -14.37772034 0.27347697 7.44169034 + -0.0500 -14.37496862 0.21360221 5.81241446 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0314 -14.37139683 0.27980048 7.61376196 + -0.0060 -14.31643346 0.27213737 7.40523792 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0369 -14.37206663 0.27913068 7.59553572 + -0.0200 -14.34068755 0.24788328 6.74525025 + =========== =================== =================== =================== + +* Number of unique alpha determinants 489 +* Number of unique beta determinants 489 + +.. >>>>> [ RES MEM : 2.601765 GB ] [ VIRT MEM : 5.412434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.293819 s ] [ CPU TIME: 1018.950531 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 4651 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.7945377379655838E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.6450449910 0.000005 0.824E-03 -14.4503504956 0.000001 0.842E-03 -14.4498624501 0.000020 0.117E-02 -14.4491517994 0.000002 0.114E-02 -14.3965700376 0.000000 0.901E-03 -14.3816235004 0.000078 0.809E-03 -14.3814443793 0.000089 0.104E-02 -14.3687392342 0.000030 0.453E-03 -14.3683000877 0.000076 0.554E-03 -14.3676888060 0.000133 0.619E-03 + 1 -14.6475800736 0.000003 0.110E-03 -14.4534606475 0.000003 0.634E-03 -14.4531582136 0.000001 0.520E-04 -14.4530755717 0.000002 0.110E-02 -14.3986938277 0.000002 0.140E-02 -14.3849050104 0.000005 0.295E-03 -14.3842664187 0.000007 0.414E-03 -14.3720567201 0.000010 0.774E-03 -14.3720025632 0.000008 0.157E-02 -14.3718092385 0.000002 0.684E-03 + 2 -14.6476944349 0.000000 0.637E-05 -14.4535181583 0.000003 0.100E-02 -14.4532206974 0.000001 0.615E-04 -14.4531247487 0.000006 0.224E-02 -14.3990461693 0.000006 0.355E-02 -14.3850660697 0.000004 0.976E-03 -14.3844211677 0.000004 0.158E-02 -14.3723206521 0.000014 0.815E-03 -14.3722443366 0.000017 0.203E-02 -14.3720294193 0.000009 0.131E-02 + 3 -14.6477264660 0.000000 0.647E-06 -14.4535387639 0.000001 0.615E-04 -14.4532369741 0.000001 0.298E-05 -14.4531501051 0.000001 0.382E-04 -14.3992435232 0.000002 0.516E-03 -14.3850968808 0.000000 0.127E-03 -14.3844630678 0.000001 0.311E-03 -14.3724933145 0.000012 0.233E-03 -14.3724034482 0.000008 0.351E-03 -14.3722065985 0.000006 0.345E-03 + 4 -14.6477300078 0.000000 0.227E-06 -14.4535495008 0.000000 0.290E-05 -14.4532438358 0.000000 0.769E-06 -14.4531617016 0.000000 0.244E-05 -14.3992988187 0.000001 0.518E-04 -14.3851056819 0.000000 0.735E-05 -14.3844752703 0.000000 0.187E-04 -14.3725810814 0.000005 0.103E-03 -14.3725031277 0.000004 0.477E-04 -14.3722839509 0.000004 0.735E-04 + 5 -14.6477309835 0.000000 0.147E-06 -14.4535523358 0.000000 0.420E-06 -14.4532453321 0.000000 0.232E-06 -14.4531652998 0.000000 0.423E-06 -14.3993230516 0.000001 0.906E-05 -14.3851078548 0.000000 0.199E-06 -14.3844778493 0.000000 0.328E-06 -14.3725983653 0.000001 0.136E-04 -14.3725305347 0.000001 0.320E-05 -14.3723003863 0.000001 0.774E-05 + 6 -14.6477316282 0.000000 0.356E-07 -14.4535529390 0.000000 0.232E-06 -14.4532457848 0.000000 0.581E-07 -14.4531659962 0.000000 0.783E-07 -14.3993386597 0.000000 0.155E-05 -14.3851081179 0.000000 0.382E-07 -14.3844781462 0.000000 0.386E-07 -14.3726031666 0.000001 0.763E-05 -14.3725363246 0.000001 0.354E-05 -14.3723042633 0.000001 0.162E-04 + 7 -14.6477318057 0.000000 0.103E-07 -14.4535530566 0.000000 0.164E-07 -14.4532459117 0.000000 0.140E-07 -14.4531661313 0.000000 0.336E-07 -14.3993407960 0.000000 0.420E-06 -14.3851081433 0.000000 0.827E-08 -14.3844782031 0.000000 0.800E-07 -14.3726055564 0.000001 0.114E-05 -14.3725394457 0.000001 0.469E-05 -14.3723060294 0.000000 0.171E-05 + 8 -14.6477318556 0.000000 0.314E-08 -14.4535530882 0.000000 0.605E-08 -14.4532459559 0.000000 0.491E-08 -14.4531661730 0.000000 0.539E-08 -14.3993411531 0.000000 0.572E-07 -14.3851081497 0.000000 0.442E-08 -14.3844782244 0.000000 0.192E-07 -14.3726067516 0.000000 0.166E-05 -14.3725408777 0.000000 0.868E-06 -14.3723066993 0.000000 0.362E-06 + 9 -14.6477318706 0.000000 0.712E-09 -14.4535530924 0.000000 0.171E-08 -14.4532459641 0.000000 0.204E-08 -14.4531661816 0.000000 0.112E-08 -14.3993413368 0.000000 0.117E-06 -14.3851081524 0.000000 0.295E-08 -14.3844782390 0.000000 0.226E-07 -14.3726069552 0.000000 0.295E-06 -14.3725411334 0.000000 0.750E-07 -14.3723068138 0.000000 0.243E-06 + 10 -14.6477318735 0.000000 0.745E-10 -14.4535530930 0.000000 0.808E-10 -14.4532459651 0.000000 0.458E-09 -14.4531661826 0.000000 0.137E-09 -14.3993414056 0.000000 0.199E-07 -14.3851081533 0.000000 0.201E-09 -14.3844782444 0.000000 0.466E-08 -14.3726069791 0.000000 0.210E-06 -14.3725411652 0.000000 0.141E-06 -14.3723068276 0.000000 0.805E-07 + 11 -14.6477318738 0.000000 0.553E-11 -14.4535530931 0.000000 0.133E-09 -14.4532459652 0.000000 0.916E-10 -14.4531661827 0.000000 0.686E-10 -14.3993414135 0.000000 0.302E-08 -14.3851081534 0.000000 0.200E-10 -14.3844782450 0.000000 0.895E-09 -14.3726069830 0.000000 0.719E-07 -14.3725411693 0.000000 0.320E-07 -14.3723068295 0.000000 0.101E-07 + 12 -14.6477318738 0.000000 0.487E-12 -14.4535530931 0.000000 0.175E-10 -14.4532459653 0.000000 0.677E-11 -14.4531661828 0.000000 0.691E-11 -14.3993414141 0.000000 0.253E-09 -14.3851081534 0.000000 0.312E-10 -14.3844782450 0.000000 0.789E-10 -14.3726069839 0.000000 0.424E-08 -14.3725411702 0.000000 0.106E-07 -14.3723068300 0.000000 0.158E-08 + 13 -14.6477318738 0.000000 0.528E-13 -14.4535530932 0.000000 0.250E-11 -14.4532459653 0.000000 0.364E-12 -14.4531661828 0.000000 0.108E-11 -14.3993414142 0.000000 0.376E-10 -14.3851081534 0.000000 0.371E-11 -14.3844782450 0.000000 0.121E-10 -14.3726069841 0.000000 0.497E-09 -14.3725411704 0.000000 0.719E-09 -14.3723068300 0.000000 0.771E-09 + 14 -14.6477318738 0.000000 0.558E-14 -14.4535530932 0.000000 0.425E-12 -14.4532459653 0.000000 0.100E-12 -14.4531661828 0.000000 0.258E-12 -14.3993414142 0.000000 0.579E-11 -14.3851081534 0.000000 0.108E-12 -14.3844782450 0.000000 0.244E-11 -14.3726069842 0.000000 0.899E-10 -14.3725411704 0.000000 0.722E-10 -14.3723068301 0.000000 0.892E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.690243 GB ] [ VIRT MEM : 5.554451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.466267 s ] [ CPU TIME: 1079.732526 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.654137 GB ] [ VIRT MEM : 5.517879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.467268 s ] [ CPU TIME: 1079.760596 s ] <<<<< .. + +* Energy of state 1 -14.64773187383076 +* S^2 of state 1 0.4657008714877580E-14 +* Energy of state 2 -14.45355309315832 +* S^2 of state 2 0.1585178387047408E-11 +* Energy of state 3 -14.45324596526442 +* S^2 of state 3 0.2798678796248217E-12 +* Energy of state 4 -14.45316618277762 +* S^2 of state 4 0.7044356228118171E-12 +* Energy of state 5 -14.39934141423275 +* S^2 of state 5 0.3257800741991456E-11 +* Energy of state 6 -14.38510815341764 +* S^2 of state 6 0.1754965745125899E-11 +* Energy of state 7 -14.38447824504497 +* S^2 of state 7 0.1389569265769567E-11 +* Energy of state 8 -14.37260698417161 +* S^2 of state 8 0.9336469385148986E-11 +* Energy of state 9 -14.37254117042455 +* S^2 of state 9 0.3390142236722177E-10 +* Energy of state 10 -14.37230683005884 +* S^2 of state 10 0.7925094038716724E-11 +* Saved determinants 4651 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.630764 GB ] [ VIRT MEM : 5.495110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.735925 s ] [ CPU TIME: 1086.348031 s ] <<<<< .. + +* Number of generators 4545 +* Number of comb teeth 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.110026 2.239592 3.467096 + 1.855415 1.970472 2.148219 5.188319 5.303557 + 3.847525 + +.. >>>>> [ RES MEM : 2.630764 GB ] [ VIRT MEM : 5.495110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.755506 s ] [ CPU TIME: 1086.891100 s ] <<<<< .. + +* Number of selectors 4545 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -14.64773187383076 +* PT2 Energy denominator -14.45355309315832 +* PT2 Energy denominator -14.45324596526442 +* PT2 Energy denominator -14.45316618277762 +* PT2 Energy denominator -14.39934141423275 +* PT2 Energy denominator -14.38510815341764 +* PT2 Energy denominator -14.38447824504497 +* PT2 Energy denominator -14.37260698417161 +* PT2 Energy denominator -14.37254117042455 +* PT2 Energy denominator -14.37230683005884 + +.. >>>>> [ RES MEM : 2.639141 GB ] [ VIRT MEM : 5.503319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.769245 s ] [ CPU TIME: 1087.275430 s ] <<<<< .. + +* Number of generators 1038 +* Number of comb teeth 4 + +.. >>>>> [ RES MEM : 2.639141 GB ] [ VIRT MEM : 5.503319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.787046 s ] [ CPU TIME: 1087.767969 s ] <<<<< .. + +* Number of selectors 1038 +* pt2_n_tasks_max 1 +* Number of tasks 1038 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.5379143454134464E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 962 -14.652064 0.00 0.039806 0.00 0.000689 0.00 0.8566 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.704182 GB ] [ VIRT MEM : 5.576305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.695583 s ] [ CPU TIME: 1108.592646 s ] <<<<< .. + +* Number of generators 2893 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 2.704182 GB ] [ VIRT MEM : 5.576305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.713914 s ] [ CPU TIME: 1109.104927 s ] <<<<< .. + +* Number of selectors 2893 +* pt2_n_tasks_max 1 +* Number of tasks 2893 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.5559706728905439E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 534 -14.458155 0.287E-06 0.043337 0.480E-05 0.000822 0.174E-07 1.0212 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.708237 GB ] [ VIRT MEM : 5.574146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.878123 s ] [ CPU TIME: 1138.954453 s ] <<<<< .. + +* Number of generators 2986 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 2.708237 GB ] [ VIRT MEM : 5.574146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.906337 s ] [ CPU TIME: 1139.744342 s ] <<<<< .. + +* Number of selectors 2986 +* pt2_n_tasks_max 1 +* Number of tasks 2986 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.5568755500018596E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 504 -14.458223 0.666E-06 0.046623 0.112E-04 0.000897 0.403E-07 1.0268 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.709244 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.016786 s ] [ CPU TIME: 1167.461166 s ] <<<<< .. + +* Number of generators 3001 +* Number of comb teeth 10 + +.. >>>>> [ RES MEM : 2.709244 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.034666 s ] [ CPU TIME: 1167.920511 s ] <<<<< .. + +* Number of selectors 3001 +* pt2_n_tasks_max 1 +* Number of tasks 3001 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.5570221420377493E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 516 -14.458161 0.331E-06 0.051205 0.551E-05 0.000798 0.201E-07 1.0131 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.709496 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.151678 s ] [ CPU TIME: 1196.087080 s ] <<<<< .. + +* Number of generators 1109 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 2.709496 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.175987 s ] [ CPU TIME: 1196.733458 s ] <<<<< .. + +* Number of selectors 1109 +* pt2_n_tasks_max 1 +* Number of tasks 1109 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.5386050950735807E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1065 -14.402776 0.00 0.038712 0.00 0.000395 0.00 0.8296 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.709690 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.041381 s ] [ CPU TIME: 1216.817902 s ] <<<<< .. + +* Number of generators 1136 +* Number of comb teeth 5 + +.. >>>>> [ RES MEM : 2.709690 GB ] [ VIRT MEM : 5.574154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.059401 s ] [ CPU TIME: 1217.293367 s ] <<<<< .. + +* Number of selectors 1136 +* pt2_n_tasks_max 1 +* Number of tasks 1136 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.5388684839010238E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 956 -14.390423 0.00 0.047242 0.00 0.001279 0.00 0.8509 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.695999 GB ] [ VIRT MEM : 5.560364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.944189 s ] [ CPU TIME: 1238.892574 s ] <<<<< .. + +* Number of generators 1245 +* Number of comb teeth 5 + +.. >>>>> [ RES MEM : 2.695999 GB ] [ VIRT MEM : 5.560364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.962186 s ] [ CPU TIME: 1239.372690 s ] <<<<< .. + +* Number of selectors 1245 +* pt2_n_tasks_max 1 +* Number of tasks 1245 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.5399293880909681E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1080 -14.390416 0.00 0.055184 0.00 0.001190 0.00 0.8205 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.695999 GB ] [ VIRT MEM : 5.560364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.815410 s ] [ CPU TIME: 1259.837488 s ] <<<<< .. + +* Number of generators 3220 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 2.695999 GB ] [ VIRT MEM : 5.560364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.833490 s ] [ CPU TIME: 1260.265879 s ] <<<<< .. + +* Number of selectors 3220 +* pt2_n_tasks_max 1 +* Number of tasks 3220 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.5591533854603768E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.376798 0.285E-04 0.047683 0.389E-03 0.000496 0.205E-05 1.0250 + 2806 -14.376828 0.00 0.048192 0.00 0.000497 0.00 1.7881 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.696766 GB ] [ VIRT MEM : 5.560375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.666902 s ] [ CPU TIME: 1299.195554 s ] <<<<< .. + +* Number of generators 3198 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 2.696766 GB ] [ VIRT MEM : 5.560375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.685165 s ] [ CPU TIME: 1299.595389 s ] <<<<< .. + +* Number of selectors 3198 +* pt2_n_tasks_max 1 +* Number of tasks 3198 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.5589392580091954E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 318 -14.376757 0.294E-06 0.049332 0.493E-05 0.000487 0.180E-07 1.0000 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.696766 GB ] [ VIRT MEM : 5.560375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.747238 s ] [ CPU TIME: 1326.764993 s ] <<<<< .. + +* Number of generators 3185 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 2.696766 GB ] [ VIRT MEM : 5.560375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.765584 s ] [ CPU TIME: 1327.217939 s ] <<<<< .. + +* Number of selectors 3185 +* pt2_n_tasks_max 1 +* Number of tasks 3185 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.5588121321052313E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 427 -14.376818 0.559E-06 0.052887 0.892E-05 0.000524 0.368E-07 1.0000 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.892544821407367E-004 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.523958377466864E-004 -3.078873289104178E-005 + -3.896154915891896E-005 4.613347353804938E-010 3.422863229190996E-011 + 2.254414061557806E-010 + 0.000000000000000E+000 8.216595324400746E-004 1.099771268594832E-005 + -1.287061451079151E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.313628208467706E-004 -1.976868626635069E-004 + 1.692173349232564E-004 + 0.000000000000000E+000 1.099771268594832E-005 8.964808203372339E-004 + 1.319098483062034E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 2.551874470726996E-004 9.925135101954056E-006 + -1.805582866248680E-004 + 0.000000000000000E+000 -1.287061451079151E-005 1.319098483062034E-005 + 7.982771002269630E-004 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -9.143799094965397E-005 -1.981064170837663E-004 + -1.668522681020314E-004 + 1.523958377466864E-004 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 3.946622056493972E-004 -4.841354595867672E-006 + -6.304739414771192E-006 7.855158994385049E-011 8.330733288123300E-014 + -1.274201435451458E-010 + -3.078873289104178E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -4.841354595867672E-006 1.278934131849381E-003 + 9.937148174874420E-005 -5.591203061427168E-010 -5.658805087674444E-010 + -1.674126868918885E-009 + -3.896154915891896E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -6.304739414771192E-006 9.937148174874420E-005 + 1.190267292983982E-003 9.404842655700901E-010 5.373913045415040E-010 + -7.963767197564794E-010 + 4.613347353804938E-010 1.313628208467706E-004 2.551874470726996E-004 + -9.143799094965397E-005 7.855158994385049E-011 -5.591203061427168E-010 + 9.404842655700901E-010 4.974962607746807E-004 -1.897400873039480E-006 + -9.124523135023818E-006 + 3.422863229190996E-011 -1.976868626635069E-004 9.925135101954056E-006 + -1.981064170837663E-004 8.330733288123300E-014 -5.658805087674444E-010 + 5.373913045415040E-010 -1.897400873039480E-006 4.872615930229505E-004 + -1.783192866895086E-006 + 2.254414061557806E-010 1.692173349232564E-004 -1.805582866248680E-004 + -1.668522681020314E-004 -1.274201435451458E-010 -1.674126868918885E-009 + -7.963767197564794E-010 -9.124523135023818E-006 -1.783192866895086E-006 + 5.240782262941994E-004 + ------- + +.. >>>>> [ RES MEM : 2.693119 GB ] [ VIRT MEM : 5.556499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.841385 s ] [ CPU TIME: 1354.740500 s ] <<<<< .. + +* Number of generators 4545 +* Number of comb teeth 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.110026 2.239592 3.467096 + 1.855415 1.970472 2.148219 5.188319 5.303557 + 3.847525 + +.. >>>>> [ RES MEM : 2.693119 GB ] [ VIRT MEM : 5.556499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.854636 s ] [ CPU TIME: 1355.079952 s ] <<<<< .. + +* Number of selectors 4545 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.110026 2.239592 3.467096 + 1.855415 1.970472 2.148219 5.188319 5.303557 + 3.847525 +* Correlation ratio 0.9453145838442504 + +Summary at N_det = 4651 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.64773187 -14.45355309 -14.45324597 -14.45316618 -14.39934141 -14.38510815 -14.38447825 -14.37260698 -14.37254117 -14.37230683 +# Excit. (au) 0.00000000 0.19417878 0.19448591 0.19456569 0.24839046 0.26262372 0.26325363 0.27512489 0.27519070 0.27542504 +# Excit. (eV) 0.00000000 5.28387582 5.29223320 5.29440419 6.75905132 7.14635822 7.16349891 7.48653250 7.48832338 7.49470011 +# PT2 -0.00433251 0.00000000 -0.00460232 0.00000028 -0.00497643 0.00000057 -0.00499481 0.00000031 -0.00343493 0.00000000 -0.00531477 0.00000000 -0.00593793 0.00000000 -0.00422130 0.00000000 -0.00421586 0.00000028 -0.00451152 0.00000053 +# rPT2 -0.00432952 0.00000000 -0.00459854 0.00000028 -0.00497197 0.00000057 -0.00499083 0.00000031 -0.00343357 0.00000000 -0.00530798 0.00000000 -0.00593087 0.00000000 -0.00421920 0.00000000 -0.00421380 0.00000028 -0.00450916 0.00000053 +# +# E+PT2 -14.65206438 0.00000000 -14.45815541 0.00000028 -14.45822240 0.00000057 -14.45816099 0.00000031 -14.40277634 0.00000000 -14.39042293 0.00000000 -14.39041617 0.00000000 -14.37682829 0.00000000 -14.37675703 0.00000028 -14.37681835 0.00000053 +# E+rPT2 -14.65206140 0.00000000 -14.45815164 0.00000028 -14.45821794 0.00000057 -14.45815701 0.00000031 -14.40277499 0.00000000 -14.39041614 0.00000000 -14.39040911 0.00000000 -14.37682619 0.00000000 -14.37675497 0.00000028 -14.37681599 0.00000053 +# Excit. (au) 0.00000000 0.00000000 0.19390897 0.00000028 0.19384198 0.00000057 0.19390339 0.00000031 0.24928804 0.00000000 0.26164145 0.00000000 0.26164821 0.00000000 0.27523609 0.00000000 0.27530735 0.00000028 0.27524603 0.00000053 +# Excit. (eV) 0.00000000 0.00000000 5.27653379 0.00000752 5.27471113 0.00001558 5.27638192 0.00000843 6.78347563 0.00000000 7.11962941 0.00000000 7.11981311 0.00000000 7.48955847 0.00000000 7.49149757 0.00000774 7.48982878 0.00001437 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 4651 + N_states = 10 + N_sop = 1448 + + * State 1 + < S^2 > = 4.657008714877580E-015 + E = -14.6477318738308 + Variance = 3.980635609460854E-002 +/- 0.000000000000000E+000 + PT norm = 2.625365654800749E-002 +/- 0.000000000000000E+000 + PT2 = -4.332506165584199E-003 +/- 0.000000000000000E+000 + rPT2 = -4.329522023124234E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.6520643799963 +/- 0.000000000000000E+000 + E+rPT2 = -14.6520613958539 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.585178387047408E-012 + E = -14.4535530931583 + Variance = 4.333817512689379E-002 +/- 4.622882918690796E-006 + PT norm = 2.866460417379027E-002 +/- 2.916983793494190E-007 + PT2 = -4.602320744015187E-003 +/- 2.764089714816394E-007 + rPT2 = -4.598542307892577E-003 +/- 2.761820438726027E-007 + E+PT2 = -14.4581554139023 +/- 2.764089714816394E-007 + E+rPT2 = -14.4581516354662 +/- 2.761820438726027E-007 + + * State 3 + < S^2 > = 2.798678796248217E-013 + E = -14.4532459652644 + Variance = 4.661523577689951E-002 +/- 9.610679290578192E-006 + PT norm = 2.994128955701865E-002 +/- 5.796637235907330E-007 + PT2 = -4.976429938370344E-003 +/- 5.724455241629781E-007 + rPT2 = -4.971972660241197E-003 +/- 5.719327973796054E-007 + E+PT2 = -14.4582223952028 +/- 5.724455241629781E-007 + E+rPT2 = -14.4582179379247 +/- 5.719327973796054E-007 + + * State 4 + < S^2 > = 7.044356228118171E-013 + E = -14.4531661827776 + Variance = 5.120522134272595E-002 +/- 5.166435805428021E-006 + PT norm = 2.825379797880212E-002 +/- 3.325210681322126E-007 + PT2 = -4.994812126775539E-003 +/- 3.098360459504753E-007 + rPT2 = -4.990828063021658E-003 +/- 3.095889082145634E-007 + E+PT2 = -14.4581609949044 +/- 3.098360459504753E-007 + E+rPT2 = -14.4581570108406 +/- 3.095889082145634E-007 + + * State 5 + < S^2 > = 3.257800741991456E-012 + E = -14.3993414142328 + Variance = 3.871247863048417E-002 +/- 0.000000000000000E+000 + PT norm = 1.986610695756462E-002 +/- 0.000000000000000E+000 + PT2 = -3.434929777528808E-003 +/- 0.000000000000000E+000 + rPT2 = -3.433574675374163E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.4027763440103 +/- 0.000000000000000E+000 + E+rPT2 = -14.4027749889081 +/- 0.000000000000000E+000 + + * State 6 + < S^2 > = 1.754965745125899E-012 + E = -14.3851081534176 + Variance = 4.724192902036427E-002 +/- 0.000000000000000E+000 + PT norm = 3.576218857745399E-002 +/- 0.000000000000000E+000 + PT2 = -5.314771595375058E-003 +/- 0.000000000000000E+000 + rPT2 = -5.307983034700702E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3904229250130 +/- 0.000000000000000E+000 + E+rPT2 = -14.3904161364523 +/- 0.000000000000000E+000 + + * State 7 + < S^2 > = 1.389569265769567E-012 + E = -14.3844782450450 + Variance = 5.518354859491918E-002 +/- 0.000000000000000E+000 + PT norm = 3.450025062204595E-002 +/- 0.000000000000000E+000 + PT2 = -5.937928935620403E-003 +/- 0.000000000000000E+000 + rPT2 = -5.930869615498123E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3904161739806 +/- 0.000000000000000E+000 + E+rPT2 = -14.3904091146605 +/- 0.000000000000000E+000 + + * State 8 + < S^2 > = 9.336469385148986E-012 + E = -14.3726069841716 + Variance = 4.819236608896126E-002 +/- 0.000000000000000E+000 + PT norm = 2.230462420160180E-002 +/- 0.000000000000000E+000 + PT2 = -4.221303952991645E-003 +/- 0.000000000000000E+000 + rPT2 = -4.219204914323327E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3768282881246 +/- 0.000000000000000E+000 + E+rPT2 = -14.3768261890859 +/- 0.000000000000000E+000 + + * State 9 + < S^2 > = 3.390142236722177E-011 + E = -14.3725411704246 + Variance = 4.933511553314696E-002 +/- 4.750289478495581E-006 + PT norm = 2.207400265069637E-002 +/- 3.950847670587032E-007 + PT2 = -4.215857133095947E-003 +/- 2.843781649719629E-007 + rPT2 = -4.213803908290907E-003 +/- 2.842396658995564E-007 + E+PT2 = -14.3767570275576 +/- 2.843781649719629E-007 + E+rPT2 = -14.3767549743328 +/- 2.842396658995564E-007 + + * State 10 + < S^2 > = 7.925094038716724E-012 + E = -14.3723068300588 + Variance = 5.288602518120852E-002 +/- 8.381918948598804E-006 + PT norm = 2.289275488651812E-002 +/- 7.652718473696727E-007 + PT2 = -4.511524146346061E-003 +/- 5.280422992084670E-007 + rPT2 = -4.509160993250643E-003 +/- 5.277657086919567E-007 + E+PT2 = -14.3768183542052 +/- 5.280422992084670E-007 + E+rPT2 = -14.3768159910521 +/- 5.277657086919567E-007 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.194178780672440 5.28387582020330 + Delta E = 0.194485908566335 5.29223319914371 + Delta E = 0.194565691053141 5.29440419203721 + Delta E = 0.248390459598005 6.75905131803809 + Delta E = 0.262623720413117 7.14635822357731 + Delta E = 0.263253628785790 7.16349891015380 + Delta E = 0.275124889659146 7.48653249841113 + Delta E = 0.275190703406206 7.48832338238683 + Delta E = 0.275425043771913 7.49470011102713 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.193908966094008 5.27653378869000 + Delta E = 0.193841984793549 5.27471113395565 + Delta E = 0.193903385091949 5.27638192182932 + Delta E = 0.249288035986060 6.78347562514933 + Delta E = 0.261641454983326 7.11962940936022 + Delta E = 0.261648206015754 7.11981311438135 + Delta E = 0.275236091871739 7.48955846592537 + Delta E = 0.275307352438694 7.49149756547769 + Delta E = 0.275246025791150 7.48982878174669 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.193909760387671 5.27655540252990 + Delta E = 0.193843457929218 5.27475122003464 + Delta E = 0.193904385013243 5.27640913108425 + Delta E = 0.249286406945754 6.78343129668743 + Delta E = 0.261645259401540 7.11973293289323 + Delta E = 0.261652281193416 7.11992400565709 + Delta E = 0.275235206767947 7.48953438101502 + Delta E = 0.275306421521039 7.49147223390813 + Delta E = 0.275245404801786 7.48981188375877 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.6581790598049 + Vee = 4.40340695623051 + Vecp = 0.000000000000000E+000 + T = 14.6070402297437 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0452486106261 + Vee = 4.18019843205316 + Vecp = 0.000000000000000E+000 + T = 14.4114970854146 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0449733024824 + Vee = 4.18017510563342 + Vecp = 0.000000000000000E+000 + T = 14.4115522315846 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0472183520161 + Vee = 4.18199045270872 + Vecp = 0.000000000000000E+000 + T = 14.4120617165298 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.5005443276942 + Vee = 3.73533222963739 + Vecp = 0.000000000000000E+000 + T = 14.3658706838240 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8136365804548 + Vee = 4.08027352375978 + Vecp = 0.000000000000000E+000 + T = 14.3482549032774 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8115078936422 + Vee = 4.08100555155569 + Vecp = 0.000000000000000E+000 + T = 14.3460240970415 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3945881305299 + Vee = 3.69714882568386 + Vecp = 0.000000000000000E+000 + T = 14.3248323206744 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4017839476489 + Vee = 3.69922696005549 + Vecp = 0.000000000000000E+000 + T = 14.3300158171689 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4014150741077 + Vee = 3.69847231313030 + Vecp = 0.000000000000000E+000 + T = 14.3306359309186 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0073 -14.65158300 + -0.0158 -14.65134542 + -0.0001 -14.60464750 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0084 -14.45742000 0.19416300 5.28344634 + -0.0157 -14.45697372 0.19437169 5.28912524 + -0.0750 -14.45782020 0.14682729 3.99537573 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0088 -14.45744357 0.19413943 5.28280499 + -0.0136 -14.45821690 0.19312852 5.25529670 + -0.0707 -14.45773722 0.14691028 3.99763390 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0096 -14.45745770 0.19412530 5.28242044 + -0.0142 -14.45794092 0.19340449 5.26280639 + -0.0762 -14.45703931 0.14760818 4.01662487 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0061 -14.40294810 0.24863490 6.76570284 + -0.0108 -14.40282688 0.24851853 6.76253641 + -0.0517 -14.40156317 0.20308432 5.52620804 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0075 -14.39090834 0.26067466 7.09332163 + -0.0110 -14.40683892 0.24450649 6.65336320 + -0.0436 -14.38849595 0.21615154 5.88178536 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0079 -14.39094827 0.26063473 7.09223497 + -0.0111 -14.41069295 0.24065247 6.54848975 + -0.0516 -14.38639243 0.21825507 5.93902523 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0073 -14.37719148 0.27439152 7.46657643 + -0.0119 -14.37744204 0.27390338 7.45329344 + -0.0500 -14.37554158 0.22910591 6.23429189 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0072 -14.37720275 0.27438025 7.46626980 + -0.0314 -14.37298674 0.27835868 7.57452840 + -0.0060 -14.33864946 0.26599803 7.23817801 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0073 -14.37747994 0.27410306 7.45872714 + -0.0369 -14.37337945 0.27796597 7.56384223 + -0.0200 -14.35954589 0.24510160 6.66955698 + =========== =================== =================== =================== + +* Number of unique alpha determinants 601 +* Number of unique beta determinants 601 + +.. >>>>> [ RES MEM : 2.659729 GB ] [ VIRT MEM : 5.522305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.093721 s ] [ CPU TIME: 1361.603594 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 8839 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.1382443979382515 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.6473955845 0.000031 0.341E-03 -14.4534741178 0.000008 0.441E-03 -14.4531472883 0.000005 0.421E-03 -14.4530921157 0.000013 0.475E-03 -14.3977214143 0.000180 0.413E-03 -14.3843029555 0.000064 0.783E-03 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0.906E-05 -14.3744173763 0.000000 0.727E-03 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.808475 GB ] [ VIRT MEM : 5.668083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.063848 s ] [ CPU TIME: 2200.664416 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.701931 GB ] [ VIRT MEM : 5.561615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.066467 s ] [ CPU TIME: 2200.737748 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 80 +* Number of determinants 8839 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.3032616451382637 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.6496341673 0.000000 0.471E-07 -14.4554459046 0.000000 0.314E-05 -14.4552894004 0.000000 0.400E-04 -14.4551404469 0.000000 0.727E-06 -14.4009610191 0.000026 0.732E-02 -14.3873600249 0.000000 0.644E-04 -14.3869788559 0.000001 0.949E-04 -14.3746102299 0.000000 0.880E-07 -14.3745428112 0.000000 0.173E-06 -14.3744172221 0.000000 0.180E-05 + 1 -14.6496341805 0.000000 0.698E-09 -14.4554461898 0.000000 0.948E-06 -14.4552928783 0.000000 0.119E-04 -14.4551404994 0.000000 0.178E-06 -14.4011140773 0.000010 0.812E-03 -14.3873640444 0.000000 0.130E-04 -14.3869843598 0.000000 0.175E-04 -14.3746102315 0.000000 0.215E-07 -14.3745428139 0.000000 0.210E-07 -14.3744172539 0.000000 0.270E-06 + 2 -14.6496341818 0.000000 0.533E-10 -14.4554462349 0.000000 0.114E-07 -14.4552934204 0.000000 0.141E-06 -14.4551405076 0.000000 0.185E-08 -14.4011751266 0.000001 0.130E-04 -14.3873655285 0.000000 0.167E-06 -14.3869864124 0.000000 0.258E-06 -14.3746102321 0.000000 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0.248E-09 -14.3873658217 0.000000 0.404E-12 -14.3869868019 0.000000 0.322E-12 -14.3746102323 0.000000 0.507E-15 -14.3745428157 -0.000000 0.176E-13 -14.3744172835 0.000000 0.320E-12 + 12 -14.6496341822 0.000000 0.488E-17 -14.4554462436 -0.000000 0.537E-15 -14.4552935248 0.000000 0.645E-14 -14.4551405091 0.000000 0.994E-16 -14.4011880248 0.000000 0.209E-10 -14.3873658217 0.000000 0.583E-13 -14.3869868019 0.000000 0.390E-13 -14.3746102323 0.000000 0.462E-16 -14.3745428157 -0.000000 0.216E-14 -14.3744172835 0.000000 0.360E-13 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.993187 GB ] [ VIRT MEM : 5.862778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.937181 s ] [ CPU TIME: 2421.092258 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.904915 GB ] [ VIRT MEM : 5.765602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.938604 s ] [ CPU TIME: 2421.132185 s ] <<<<< .. + +* Energy of state 1 -14.64963418224291 +* S^2 of state 1 0.7849306546993029E-15 +* Energy of state 2 -14.45544624364194 +* S^2 of state 2 -0.3463069661680795E-14 +* Energy of state 3 -14.45529352475816 +* S^2 of state 3 0.4025822633721264E-13 +* Energy of state 4 -14.45514050912076 +* S^2 of state 4 0.2949279332986455E-14 +* Energy of state 5 -14.40118802484914 +* S^2 of state 5 0.4315351778829791E-11 +* Energy of state 6 -14.38736582165093 +* S^2 of state 6 0.2179687446735245E-13 +* Energy of state 7 -14.38698680194032 +* S^2 of state 7 0.2765323994466041E-13 +* Energy of state 8 -14.37461023225872 +* S^2 of state 8 0.2519798102737847E-15 +* Energy of state 9 -14.37454281571355 +* S^2 of state 9 -0.1604772267314966E-14 +* Energy of state 10 -14.37441728345036 +* S^2 of state 10 0.5440480363195652E-14 +* Saved determinants 8839 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.702709 GB ] [ VIRT MEM : 5.558392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.457570 s ] [ CPU TIME: 2433.867908 s ] <<<<< .. + +* Number of generators 8659 +* Number of comb teeth 18 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.035032 3.231076 2.101122 + 1.860834 2.471933 1.887966 3.869216 3.950486 + 3.941918 + +.. >>>>> [ RES MEM : 2.702709 GB ] [ VIRT MEM : 5.558392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.480365 s ] [ CPU TIME: 2434.501001 s ] <<<<< .. + +* Number of selectors 8659 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -14.64963418224291 +* PT2 Energy denominator -14.45544624364194 +* PT2 Energy denominator -14.45529352475816 +* PT2 Energy denominator -14.45514050912076 +* PT2 Energy denominator -14.40118802484914 +* PT2 Energy denominator -14.38736582165093 +* PT2 Energy denominator -14.38698680194032 +* PT2 Energy denominator -14.37461023225872 +* PT2 Energy denominator -14.37454281571355 +* PT2 Energy denominator -14.37441728345036 + +.. >>>>> [ RES MEM : 2.716671 GB ] [ VIRT MEM : 5.572315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.501101 s ] [ CPU TIME: 2435.081184 s ] <<<<< .. + +* Number of generators 2225 +* Number of comb teeth 4 + +.. >>>>> [ RES MEM : 2.716671 GB ] [ VIRT MEM : 5.572315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.519344 s ] [ CPU TIME: 2435.586307 s ] <<<<< .. + +* Number of selectors 2225 +* pt2_n_tasks_max 1 +* Number of tasks 2225 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.8228799607604742E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.651899 0.297E-04 0.021720 0.511E-03 0.000331 0.169E-05 1.0480 + 2109 -14.651916 0.00 0.022104 0.00 0.000331 0.00 1.6140 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.771023 GB ] [ VIRT MEM : 5.645794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.199599 s ] [ CPU TIME: 2473.426854 s ] <<<<< .. + +* Number of generators 5507 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 2.771023 GB ] [ VIRT MEM : 5.645794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.218501 s ] [ CPU TIME: 2473.950410 s ] <<<<< .. + +* Number of selectors 5507 +* pt2_n_tasks_max 1 +* Number of tasks 5507 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.8548250753432513E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457918 0.384E-04 0.025682 0.663E-03 0.000357 0.226E-05 1.4752 + 2276 -14.457931 0.320E-06 0.025970 0.536E-05 0.000357 0.195E-07 2.4752 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.815331 GB ] [ VIRT MEM : 5.691040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.807169 s ] [ CPU TIME: 2538.851646 s ] <<<<< .. + +* Number of generators 5585 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 2.815331 GB ] [ VIRT MEM : 5.691040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.833271 s ] [ CPU TIME: 2539.556338 s ] <<<<< .. + +* Number of selectors 5585 +* pt2_n_tasks_max 1 +* Number of tasks 5585 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.8555845525115728E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457880 0.273E-04 0.026744 0.392E-03 0.000372 0.188E-05 1.4974 + 2341 -14.457934 0.750E-07 0.027739 0.130E-05 0.000375 0.443E-08 2.4975 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.815548 GB ] [ VIRT MEM : 5.677258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.443854 s ] [ CPU TIME: 2604.416157 s ] <<<<< .. + +* Number of generators 5618 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 2.815548 GB ] [ VIRT MEM : 5.677258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.462672 s ] [ CPU TIME: 2604.937471 s ] <<<<< .. + +* Number of selectors 5618 +* pt2_n_tasks_max 1 +* Number of tasks 5618 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.8559057436883449E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457892 0.164E-04 0.028278 0.314E-03 0.000407 0.887E-06 1.4472 + 2177 -14.457959 0.839E-07 0.029401 0.147E-05 0.000411 0.492E-08 2.4473 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.817070 GB ] [ VIRT MEM : 5.675179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.996047 s ] [ CPU TIME: 2667.507630 s ] <<<<< .. + +* Number of generators 2161 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 2.817070 GB ] [ VIRT MEM : 5.675179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.010132 s ] [ CPU TIME: 2667.877645 s ] <<<<< .. + +* Number of selectors 2161 +* pt2_n_tasks_max 1 +* Number of tasks 2161 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.8222567465156316E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 922 -14.402608 0.191E-05 0.016467 0.341E-04 0.000161 0.113E-06 1.0000 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.816593 GB ] [ VIRT MEM : 5.673542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.097367 s ] [ CPU TIME: 2693.705883 s ] <<<<< .. + +* Number of generators 2170 +* Number of comb teeth 6 + +.. >>>>> [ RES MEM : 2.816593 GB ] [ VIRT MEM : 5.673542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.115196 s ] [ CPU TIME: 2694.181751 s ] <<<<< .. + +* Number of selectors 2170 +* pt2_n_tasks_max 1 +* Number of tasks 2170 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.8223452381789684E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 525 -14.390381 0.201E-06 0.029076 0.330E-05 0.000505 0.124E-07 1.0116 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.803017 GB ] [ VIRT MEM : 5.656689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.228641 s ] [ CPU TIME: 2722.500241 s ] <<<<< .. + +* Number of generators 2353 +* Number of comb teeth 6 + +.. >>>>> [ RES MEM : 2.803017 GB ] [ VIRT MEM : 5.656689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.253060 s ] [ CPU TIME: 2723.159515 s ] <<<<< .. + +* Number of selectors 2353 +* pt2_n_tasks_max 1 +* Number of tasks 2353 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.8241263892501594E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 529 -14.390407 0.227E-06 0.034189 0.376E-05 0.000538 0.140E-07 1.0074 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.338592 s ] [ CPU TIME: 2751.086883 s ] <<<<< .. + +* Number of generators 6014 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.357904 s ] [ CPU TIME: 2751.608212 s ] <<<<< .. + +* Number of selectors 6014 +* pt2_n_tasks_max 1 +* Number of tasks 6014 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.8597600378096104E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.376916 0.195E-04 0.026919 0.261E-03 0.000273 0.140E-05 1.5587 + 1859 -14.376946 0.159E-06 0.027468 0.266E-05 0.000275 0.966E-08 2.5593 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.035513 s ] [ CPU TIME: 2819.766365 s ] <<<<< .. + +* Number of generators 6020 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.061705 s ] [ CPU TIME: 2820.473482 s ] <<<<< .. + +* Number of selectors 6020 +* pt2_n_tasks_max 1 +* Number of tasks 6020 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.8598184362053871E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.376917 0.517E-04 0.028038 0.822E-03 0.000277 0.333E-05 1.5393 + 1654 -14.376948 0.188E-06 0.028674 0.312E-05 0.000279 0.116E-07 2.5634 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.722655 s ] [ CPU TIME: 2889.350588 s ] <<<<< .. + +* Number of generators 5980 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.741473 s ] [ CPU TIME: 2889.815389 s ] <<<<< .. + +* Number of selectors 5980 +* pt2_n_tasks_max 1 +* Number of tasks 5980 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.8594291135668755E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.376876 0.179E-04 0.028926 0.338E-03 0.000292 0.986E-06 1.5391 + 1690 -14.376944 0.145E-06 0.030243 0.245E-05 0.000295 0.883E-08 2.5503 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.314636461482415E-004 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 6.125099690022708E-005 6.210430526862010E-007 + -3.743776512179141E-007 -2.074133132231818E-010 -2.087288442919475E-010 + -1.911153793922300E-010 + 0.000000000000000E+000 3.570927166544167E-004 1.343985474736976E-007 + 9.390976659349430E-007 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -2.088545067894623E-005 -1.101411717404000E-004 + 4.135171110102968E-005 + 0.000000000000000E+000 1.343985474736976E-007 3.745445154031054E-004 + 1.717180457743277E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -7.676276203788090E-005 -2.385224756366920E-005 + -1.074155663615386E-004 + 0.000000000000000E+000 9.390976659349430E-007 1.717180457743277E-005 + 4.112273250449829E-004 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.043176928030490E-004 -5.277724876274921E-005 + -9.022685806257301E-005 + 6.125099690022708E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.610318190559426E-004 -1.692618204109966E-006 + 3.567712385576980E-006 6.013368783417165E-012 -2.966518346509065E-011 + -1.301942830183628E-010 + 6.210430526862010E-007 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -1.692618204109966E-006 5.050353588270511E-004 + 3.371006513879348E-006 3.244025411386129E-010 2.935912978139556E-010 + -1.258961045436989E-010 + -3.743776512179141E-007 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 3.567712385576980E-006 3.371006513879348E-006 + 5.378161361547670E-004 6.438683885048277E-010 -1.190676315291506E-009 + -3.033471433244578E-010 + -2.074133132231818E-010 -2.088545067894623E-005 -7.676276203788090E-005 + 1.043176928030490E-004 6.013368783417165E-012 3.244025411386129E-010 + 6.438683885048277E-010 2.747400593601588E-004 -3.225195302641573E-006 + -3.430150222348138E-006 + -2.087288442919475E-010 -1.101411717404000E-004 -2.385224756366920E-005 + -5.277724876274921E-005 -2.966518346509065E-011 2.935912978139556E-010 + -1.190676315291506E-009 -3.225195302641573E-006 2.785602213033049E-004 + 3.608741949535011E-006 + -1.911153793922300E-010 4.135171110102968E-005 -1.074155663615386E-004 + -9.022685806257301E-005 -1.301942830183628E-010 -1.258961045436989E-010 + -3.033471433244578E-010 -3.430150222348138E-006 3.608741949535011E-006 + 2.954053875053493E-004 + ------- + +.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.402343 s ] [ CPU TIME: 2958.935069 s ] <<<<< .. + +* Number of generators 8659 +* Number of comb teeth 18 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.035032 3.231076 2.101122 + 1.860834 2.471933 1.887966 3.869216 3.950486 + 3.941918 + +.. >>>>> [ RES MEM : 2.791801 GB ] [ VIRT MEM : 5.644817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.428155 s ] [ CPU TIME: 2959.606136 s ] <<<<< .. + +* Number of selectors 8659 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.035032 3.231076 2.101122 + 1.860834 2.471933 1.887966 3.869216 3.950486 + 3.941918 +* Correlation ratio 0.9711374216369290 + +Summary at N_det = 8839 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.64963418 -14.45544624 -14.45529352 -14.45514051 -14.40118802 -14.38736582 -14.38698680 -14.37461023 -14.37454282 -14.37441728 +# Excit. (au) 0.00000000 0.19418794 0.19434066 0.19449367 0.24844616 0.26226836 0.26264738 0.27502395 0.27509137 0.27521690 +# Excit. (eV) 0.00000000 5.28412502 5.28828071 5.29244448 6.76056693 7.13668839 7.14700204 7.48378579 7.48562029 7.48903620 +# PT2 -0.00228162 0.00000000 -0.00248455 0.00000032 -0.00264046 0.00000007 -0.00281851 0.00000008 -0.00141908 0.00000177 -0.00301564 0.00000019 -0.00342054 0.00000021 -0.00233615 0.00000015 -0.00240479 0.00000018 -0.00252689 0.00000014 +# rPT2 -0.00228087 0.00000000 -0.00248367 0.00000032 -0.00263947 0.00000007 -0.00281735 0.00000008 -0.00141885 0.00000177 -0.00301411 0.00000019 -0.00341870 0.00000021 -0.00233550 0.00000015 -0.00240412 0.00000018 -0.00252615 0.00000014 +# +# E+PT2 -14.65191581 0.00000000 -14.45793080 0.00000032 -14.45793399 0.00000007 -14.45795901 0.00000008 -14.40260711 0.00000177 -14.39038146 0.00000019 -14.39040734 0.00000021 -14.37694638 0.00000015 -14.37694761 0.00000018 -14.37694418 0.00000014 +# E+rPT2 -14.65191505 0.00000000 -14.45792991 0.00000032 -14.45793300 0.00000007 -14.45795786 0.00000008 -14.40260688 0.00000177 -14.39037994 0.00000019 -14.39040551 0.00000021 -14.37694574 0.00000015 -14.37694694 0.00000018 -14.37694343 0.00000014 +# Excit. (au) 0.00000000 0.00000000 0.19398501 0.00000032 0.19398182 0.00000007 0.19395679 0.00000008 0.24930870 0.00000177 0.26153435 0.00000019 0.26150846 0.00000021 0.27496943 0.00000015 0.27496820 0.00000018 0.27497163 0.00000014 +# Excit. (eV) 0.00000000 0.00000000 5.27860305 0.00000865 5.27851621 0.00000200 5.27783516 0.00000226 6.78403792 0.00004805 7.11671487 0.00000526 7.11601046 0.00000575 7.48230214 0.00000420 7.48226864 0.00000487 7.48236204 0.00000381 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 8839 + N_states = 10 + N_sop = 2541 + + * State 1 + < S^2 > = 7.849306546993029E-016 + E = -14.6496341822429 + Variance = 2.210425719572050E-002 +/- 0.000000000000000E+000 + PT norm = 1.820614308820629E-002 +/- 0.000000000000000E+000 + PT2 = -2.281623394255916E-003 +/- 0.000000000000000E+000 + rPT2 = -2.280867369641194E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.6519158056372 +/- 0.000000000000000E+000 + E+rPT2 = -14.6519150496126 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = -3.463069661680795E-015 + E = -14.4554462436419 + Variance = 2.596966829762186E-002 +/- 5.324263640843793E-006 + PT norm = 1.889689701126661E-002 +/- 5.108825271029597E-007 + PT2 = -2.484552143349861E-003 +/- 3.179552377491648E-007 + rPT2 = -2.483665244580414E-003 +/- 3.178417387791979E-007 + E+PT2 = -14.4579307957853 +/- 3.179552377491648E-007 + E+rPT2 = -14.4579299088865 +/- 3.178417387791979E-007 + + * State 3 + < S^2 > = 4.025822633721264E-014 + E = -14.4552935247582 + Variance = 2.773944552481972E-002 +/- 1.278759560077584E-006 + PT norm = 1.935315259597530E-002 +/- 1.124864441932607E-007 + PT2 = -2.640462109102955E-003 +/- 7.366393638500653E-008 + rPT2 = -2.639473508776691E-003 +/- 7.363635629162323E-008 + E+PT2 = -14.4579339868673 +/- 7.366393638500653E-008 + E+rPT2 = -14.4579329982669 +/- 7.363635629162323E-008 + + * State 4 + < S^2 > = 2.949279332986455E-015 + E = -14.4551405091208 + Variance = 2.940121080232817E-002 +/- 1.454755816743684E-006 + PT norm = 2.027874071644940E-002 +/- 1.202374828454026E-007 + PT2 = -2.818505811867555E-003 +/- 8.305356186501611E-008 + rPT2 = -2.817347241697629E-003 +/- 8.301942201017609E-008 + E+PT2 = -14.4579590149326 +/- 8.305356186501611E-008 + E+rPT2 = -14.4579578563625 +/- 8.301942201017609E-008 + + * State 5 + < S^2 > = 4.315351778829791E-012 + E = -14.4011880248491 + Variance = 1.644969479296500E-002 +/- 3.138984910807175E-005 + PT norm = 1.268983132496026E-002 +/- 4.126073064785902E-006 + PT2 = -1.419080901996861E-003 +/- 1.765735951544387E-006 + rPT2 = -1.418852421610437E-003 +/- 1.765451657652500E-006 + E+PT2 = -14.4026071057511 +/- 1.765735951544387E-006 + E+rPT2 = -14.4026068772708 +/- 1.765451657652500E-006 + + * State 6 + < S^2 > = 2.179687446735245E-014 + E = -14.3873658216509 + Variance = 2.907687609529742E-002 +/- 3.181413412121968E-006 + PT norm = 2.247299176404982E-002 +/- 2.664914585107056E-007 + PT2 = -3.015636382455793E-003 +/- 1.934060154358123E-007 + rPT2 = -3.014114148235393E-003 +/- 1.933083878647827E-007 + E+PT2 = -14.3903814580334 +/- 1.934060154358123E-007 + E+rPT2 = -14.3903799357992 +/- 1.933083878647827E-007 + + * State 7 + < S^2 > = 2.765323994466041E-014 + E = -14.3869868019403 + Variance = 3.418857945532115E-002 +/- 3.503656074444995E-006 + PT norm = 2.319086320417520E-002 +/- 2.804297268885770E-007 + PT2 = -3.420542633443140E-003 +/- 2.114299122175814E-007 + rPT2 = -3.418703999267598E-003 +/- 2.113162629215503E-007 + E+PT2 = -14.3904073445738 +/- 2.114299122175814E-007 + E+rPT2 = -14.3904055059396 +/- 2.113162629215503E-007 + + * State 8 + < S^2 > = 2.519798102737847E-016 + E = -14.3746102322587 + Variance = 2.746768940136535E-002 +/- 2.585778421457157E-006 + PT norm = 1.657528459363998E-002 +/- 2.836281793465755E-007 + PT2 = -2.336146517870987E-003 +/- 1.543343601068239E-007 + rPT2 = -2.335504861126805E-003 +/- 1.542919699218488E-007 + E+PT2 = -14.3769463787766 +/- 1.543343601068239E-007 + E+rPT2 = -14.3769457371199 +/- 1.542919699218488E-007 + + * State 9 + < S^2 > = -1.604772267314966E-015 + E = -14.3745428157136 + Variance = 2.867352544910187E-002 +/- 2.966169393036570E-006 + PT norm = 1.669012346578973E-002 +/- 3.289262372448217E-007 + PT2 = -2.404793950865372E-003 +/- 1.789480103757608E-007 + rPT2 = -2.404124257480168E-003 +/- 1.788981764601353E-007 + E+PT2 = -14.3769476096644 +/- 1.789480103757608E-007 + E+rPT2 = -14.3769469399710 +/- 1.788981764601353E-007 + + * State 10 + < S^2 > = 5.440480363195652E-015 + E = -14.3744172834504 + Variance = 3.024241278372717E-002 +/- 2.362900451792335E-006 + PT norm = 1.718736127232302E-002 +/- 2.479623988264731E-007 + PT2 = -2.526894024868280E-003 +/- 1.399492328076086E-007 + rPT2 = -2.526147787202306E-003 +/- 1.399079032592312E-007 + E+PT2 = -14.3769441774752 +/- 1.399492328076086E-007 + E+rPT2 = -14.3769434312376 +/- 1.399079032592312E-007 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.194187938600972 5.28412502022902 + Delta E = 0.194340657484751 5.28828071435016 + Delta E = 0.194493673122151 5.29244448355177 + Delta E = 0.248446157393772 6.76056693285077 + Delta E = 0.262268360591987 7.13668838653415 + Delta E = 0.262647380302591 7.14700204221426 + Delta E = 0.275023949984188 7.48378578887900 + Delta E = 0.275091366529360 7.48562028722984 + Delta E = 0.275216898792548 7.48903619543475 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.193985009851878 5.27860304554749 + Delta E = 0.193981818769904 5.27851621175018 + Delta E = 0.193956790704539 5.27783516313638 + Delta E = 0.249308699886031 6.78403791872760 + Delta E = 0.261534347603787 7.11671486797236 + Delta E = 0.261508461063403 7.11601045905430 + Delta E = 0.274969426860573 7.48230213853617 + Delta E = 0.274968195972749 7.48226864435939 + Delta E = 0.274971628161935 7.48236203902068 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.193985140726034 5.27860660681605 + Delta E = 0.193982051345617 5.27852254046015 + Delta E = 0.193957193250095 5.27784611696317 + Delta E = 0.249308172341803 6.78402356351239 + Delta E = 0.261535113813393 7.11673571760588 + Delta E = 0.261509543672965 7.11603991837250 + Delta E = 0.274969312492703 7.48229902642671 + Delta E = 0.274968109641521 7.48226629516610 + Delta E = 0.274971618374988 7.48236177270417 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.6619623643509 + Vee = 4.39999040684735 + Vecp = 0.000000000000000E+000 + T = 14.6123377752606 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0493383697811 + Vee = 4.18141706082823 + Vecp = 0.000000000000000E+000 + T = 14.4124750653110 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0491370399233 + Vee = 4.18144144784491 + Vecp = 0.000000000000000E+000 + T = 14.4124020673203 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0487137398701 + Vee = 4.18129040023226 + Vecp = 0.000000000000000E+000 + T = 14.4122828305171 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.5019611024141 + Vee = 3.73235482268059 + Vecp = 0.000000000000000E+000 + T = 14.3684182548843 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8364520938970 + Vee = 4.08804040306766 + Vecp = 0.000000000000000E+000 + T = 14.3610458691784 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8351431658225 + Vee = 4.08905023265070 + Vecp = 0.000000000000000E+000 + T = 14.3591061312315 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3938169065441 + Vee = 3.69040798576021 + Vecp = 0.000000000000000E+000 + T = 14.3287986885252 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3942083783820 + Vee = 3.69097063905965 + Vecp = 0.000000000000000E+000 + T = 14.3286949236088 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3943004431547 + Vee = 3.69145184892877 + Vecp = 0.000000000000000E+000 + T = 14.3284313107756 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0043 -14.65175212 + -0.0073 -14.65167885 + -0.0158 -14.65147972 + -0.0001 -14.61776022 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0046 -14.45766952 0.19408260 5.28125853 + -0.0084 -14.45754646 0.19413239 5.28261344 + -0.0157 -14.45722429 0.19425543 5.28596156 + -0.0750 -14.45774674 0.16001348 4.35419034 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0050 -14.45761056 0.19414156 5.28286291 + -0.0088 -14.45753231 0.19414653 5.28299829 + -0.0136 -14.45792630 0.19355341 5.26685868 + -0.0707 -14.45772634 0.16003388 4.35474549 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0050 -14.45769970 0.19405241 5.28043711 + -0.0096 -14.45756850 0.19411035 5.28201372 + -0.0142 -14.45781004 0.19366968 5.27002244 + -0.0762 -14.45718083 0.16057939 4.36958953 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0034 -14.40248849 0.24926363 6.78281148 + -0.0061 -14.40265777 0.24902108 6.77621133 + -0.0108 -14.40269764 0.24878208 6.76970785 + -0.0517 -14.40181275 0.21594748 5.87623252 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0053 -14.39033237 0.26141975 7.11359641 + -0.0075 -14.39053102 0.26114782 7.10619696 + -0.0110 -14.39879477 0.25268495 6.87591027 + -0.0436 -14.38947289 0.22828734 6.21201725 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0059 -14.39040059 0.26135152 7.11173988 + -0.0079 -14.39056357 0.26111528 7.10531145 + -0.0111 -14.40002578 0.25145394 6.84241290 + -0.0516 -14.38778270 0.22997753 6.25800968 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0042 -14.37709396 0.27465816 7.47383204 + -0.0073 -14.37714005 0.27453880 7.47058415 + -0.0119 -14.37730301 0.27417671 7.46073114 + -0.0500 -14.37590666 0.24185356 6.58117319 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0042 -14.37720196 0.27455015 7.47089310 + -0.0072 -14.37720235 0.27447650 7.46888890 + -0.0314 -14.37403338 0.27744634 7.54970233 + -0.0060 -14.35028216 0.26747806 7.27845164 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0045 -14.37710578 0.27464634 7.47351046 + -0.0073 -14.37727231 0.27440654 7.46698509 + -0.0369 -14.37428549 0.27719423 7.54284207 + -0.0200 -14.36632942 0.25143081 6.84178348 + =========== =================== =================== =================== + +* Number of unique alpha determinants 776 +* Number of unique beta determinants 776 + +.. >>>>> [ RES MEM : 2.793297 GB ] [ VIRT MEM : 5.642879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.971339 s ] [ CPU TIME: 2974.579986 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 17145 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.2547887451946735 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.6488170054 0.000086 0.273E-03 -14.4552988853 0.000013 0.233E-03 -14.4549474784 0.000022 0.259E-03 -14.4529670922 0.000138 0.514E-01 -14.3990685586 0.000162 0.600E-03 -14.3861719204 0.000150 0.491E-03 -14.3858124139 0.000289 0.772E-03 -14.3738806283 0.000053 0.357E-03 -14.3738249563 0.000050 0.285E-03 -14.3735547172 0.000083 0.147E-02 + 1 -14.6506735156 0.000010 0.486E-04 -14.4566273316 0.000002 0.179E-03 -14.4565186515 0.000081 0.243E-02 -14.4016641780 0.000025 0.248E-02 -14.3887004165 0.000011 0.545E-03 -14.3757299090 0.000014 0.105E-02 -14.3756810936 0.000012 0.102E-02 -14.3756459108 0.000082 0.859E-02 -14.3543884094 0.001762 0.287E+00 -14.3586837732 0.232952 0.355E+02 + 2 -14.6507924906 0.000002 0.636E-05 -14.4566942477 0.000001 0.140E-03 -14.4565991713 0.000009 0.191E-02 -14.4018348978 0.000008 0.133E-02 -14.3888478920 0.000006 0.103E-02 -14.3758320927 0.000004 0.740E-03 -14.3757734098 0.000002 0.471E-03 -14.3757529243 0.000032 0.375E-02 -14.3677927072 0.000321 0.607E-01 -14.3625838100 0.048300 0.839E+01 + 3 -14.6508148692 0.000000 0.142E-05 -14.4567085297 0.000000 0.518E-04 -14.4566289012 0.000001 0.377E-02 -14.4018665020 0.000001 0.124E-03 -14.3888802928 0.000001 0.197E-03 -14.3758508663 0.000001 0.898E-04 -14.3757916271 0.000003 0.422E-03 -14.3757875336 0.000002 0.271E-03 -14.3687456018 0.000032 0.184E-02 -14.3663745844 0.001172 0.114E+00 + 4 -14.6508198013 0.000000 0.571E-06 -14.4567119357 0.000000 0.483E-04 -14.4566324634 0.000001 0.363E-02 -14.4018746405 0.000000 0.359E-04 -14.3889010069 0.000001 0.723E-04 -14.3758590483 0.000000 0.341E-04 -14.3758020434 0.000001 0.534E-04 -14.3757938598 0.000000 0.601E-04 -14.3691605901 0.000165 0.974E-02 -14.3688199427 0.000072 0.341E-02 + 5 -14.6508219922 0.000000 0.168E-06 -14.4567126273 0.000000 0.455E-04 -14.4566335322 0.000001 0.367E-02 -14.4018796050 0.000000 0.955E-06 -14.3889128942 0.000000 0.812E-05 -14.3758624746 0.000000 0.155E-04 -14.3758055653 0.000000 0.164E-04 -14.3757963935 0.000000 0.316E-05 -14.3694701193 0.000047 0.159E-02 -14.3689920955 0.000008 0.267E-03 + 6 -14.6508228718 0.000000 0.641E-07 -14.4567128369 0.000000 0.444E-04 -14.4566340636 0.000001 0.372E-02 -14.4018824772 0.000000 0.409E-06 -14.3889170926 0.000000 0.264E-05 -14.3758638559 0.000000 0.438E-05 -14.3758069100 0.000000 0.195E-05 -14.3757972368 0.000000 0.186E-05 -14.3695684836 0.000020 0.263E-03 -14.3690574814 0.000003 0.574E-04 + 7 -14.6508231230 0.000000 0.262E-07 -14.4567129353 0.000000 0.444E-04 -14.4566343660 0.000001 0.375E-02 -14.4018832377 0.000000 0.242E-06 -14.3889183228 0.000000 0.222E-05 -14.3758644276 0.000000 0.243E-06 -14.3758073749 0.000000 0.963E-06 -14.3757975125 0.000000 0.273E-06 -14.3696169014 0.000010 0.527E-04 -14.3690764144 0.000001 0.116E-04 + 8 -14.6508232103 0.000000 0.141E-07 -14.4567129815 0.000000 0.443E-04 -14.4566346077 0.000001 0.377E-02 -14.4018834784 0.000000 0.580E-07 -14.3889187613 0.000000 0.209E-05 -14.3758646568 0.000000 0.418E-06 -14.3758075897 0.000000 0.749E-07 -14.3757976431 0.000000 0.208E-06 -14.3696365843 0.000004 0.786E-05 -14.3690831549 0.000001 0.179E-05 + 9 -14.6508232371 0.000000 0.108E-07 -14.4567130008 0.000000 0.447E-04 -14.4566348378 0.000001 0.379E-02 -14.4018835685 0.000000 0.397E-07 -14.3889189236 0.000000 0.205E-05 -14.3758647763 0.000000 0.134E-06 -14.3758077183 0.000000 0.952E-07 -14.3757977213 0.000000 0.230E-06 -14.3696431065 0.000002 0.302E-04 -14.3690853072 0.000000 0.465E-05 + 10 -12.7491831880 0.163076 0.167E+06 -12.9118152038 0.374546 0.161E+06 -12.7729627002 0.528833 0.161E+06 -12.7838518351 0.489993 0.145E+06 -14.6505300463 0.000093 0.667E-02 -13.2529371459 0.524694 0.773E+05 -14.4543882591 0.005480 0.666E+01 -14.4565780603 0.000091 0.377E-01 -14.4527462703 0.003936 0.111E+01 -13.4161987426 0.485215 0.828E+05 + 11 -12.3268498878 0.206641 0.205E+06 -12.1844122124 0.468044 0.216E+06 -12.3673490670 0.330418 0.210E+06 -12.4336647031 0.449682 0.187E+06 -12.4661341125 0.535326 0.204E+06 -12.5537141920 0.421730 0.138E+06 -14.6506612505 0.000057 0.248E-02 -12.9210401529 0.491657 0.138E+06 -13.0343930500 0.444208 0.124E+06 -13.2841100712 0.469799 0.105E+06 + 12 -12.1052813424 0.213115 0.230E+06 -12.2031699910 0.422617 0.218E+06 -12.1337692609 0.390257 0.234E+06 -12.4335979274 0.416399 0.210E+06 -12.3939549702 0.527851 0.214E+06 -12.4326703230 0.534342 0.214E+06 -12.8153002591 0.483100 0.145E+06 -14.6505374071 0.000092 0.601E-02 -12.8511734383 0.496712 0.140E+06 -13.0929507649 0.589027 0.130E+06 + 13 -12.0386707524 0.224775 0.236E+06 -12.0756954892 0.405694 0.236E+06 -12.1383994509 0.432586 0.238E+06 -12.3819290488 0.362834 0.210E+06 -12.3449065603 0.539418 0.222E+06 -12.3914348930 0.474213 0.230E+06 -12.6719770253 0.515036 0.157E+06 -12.7717334724 0.502636 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0.101E+01 + 11 -14.7753768159 0.109721 0.218E+01 -14.6508602468 0.000004 0.867E-03 -14.4437033782 0.114373 0.288E+02 -14.4632829466 0.009524 0.301E+01 -14.4653638375 0.012744 0.165E+01 -14.4566699956 0.000010 0.449E-02 -14.4571927443 0.069632 0.494E+01 -14.4294597628 0.365453 0.206E+02 -14.4018787053 0.000178 0.400E-01 -14.3882754365 0.005987 0.102E+01 + 12 -14.7753723752 0.109693 0.218E+01 -14.6508602022 0.000004 0.867E-03 -14.4436082536 0.114288 0.288E+02 -14.4634039895 0.009810 0.298E+01 -14.4653202872 0.012540 0.166E+01 -14.4566699913 0.000010 0.447E-02 -14.4571863269 0.069492 0.494E+01 -14.4295115262 0.365587 0.206E+02 -14.4018783430 0.000178 0.400E-01 -14.3882712320 0.005991 0.102E+01 + 13 -14.7753437261 0.109666 0.218E+01 -14.6508602172 0.000004 0.867E-03 -14.4435787724 0.114282 0.288E+02 -14.4634617545 0.009988 0.297E+01 -14.4652876094 0.012405 0.167E+01 -14.4566699828 0.000010 0.446E-02 -14.4571666612 0.069446 0.494E+01 -14.4295136685 0.365678 0.206E+02 -14.4018782582 0.000178 0.401E-01 -14.3882703456 0.006023 0.102E+01 + 14 -14.7753035043 0.109658 0.218E+01 -14.6508601697 0.000004 0.867E-03 -14.4435450938 0.114213 0.288E+02 -14.4635786412 0.010294 0.294E+01 -14.4652282530 0.012185 0.168E+01 -14.4566699868 0.000010 0.445E-02 -14.4571962958 0.069365 0.492E+01 -14.4294961223 0.365725 0.206E+02 -14.4018781761 0.000178 0.401E-01 -14.3882696851 0.006043 0.103E+01 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.031223 GB ] [ VIRT MEM : 5.900623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.753692 s ] [ CPU TIME: 4732.273738 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.814236 GB ] [ VIRT MEM : 5.686329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.759020 s ] [ CPU TIME: 4732.422983 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 80 +* Number of determinants 17145 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.5361488945782185 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.6508212589 0.000001 0.950E-06 -14.4566874778 0.000011 0.237E-03 -14.4566005546 0.000042 0.913E-03 -14.4564756371 0.000632 0.147E-01 -14.4018419486 0.000123 0.130E-01 -14.3883053584 0.005604 0.721E+00 -14.3846126354 0.203705 0.273E+02 -14.3659654000 0.117972 0.188E+02 -14.3346879177 0.007244 0.604E+00 -14.3339705494 0.008161 0.573E+00 + 1 -14.6508230932 0.000000 0.387E-07 -14.4567097978 0.000003 0.222E-03 -14.4566449080 0.000002 0.113E-03 -14.4564969258 0.000050 0.435E-02 -14.4018691216 0.000019 0.339E-02 -14.3884899913 0.001164 0.216E+00 -14.3748443614 0.044267 0.808E+01 -14.3697774130 0.003852 0.616E+00 -14.3704657143 0.024303 0.450E+01 -14.3673922088 0.038161 0.685E+01 + 2 -14.6508232274 0.000000 0.621E-08 -14.4567134871 0.000000 0.234E-05 -14.4566473409 0.000000 0.973E-06 -14.4565135837 0.000003 0.834E-04 -14.4018808562 0.000001 0.733E-04 -14.3887461761 0.000032 0.355E-02 -14.3865127461 0.000318 0.120E-01 -14.3739115589 0.000752 0.981E-01 -14.3733893763 0.000332 0.128E-01 -14.3730148077 0.000353 0.255E-01 + 3 -14.6508232503 0.000000 0.179E-08 -14.4567141499 0.000000 0.148E-06 -14.4566477353 0.000000 0.750E-07 -14.4565199379 0.000001 0.446E-05 -14.4018825347 0.000000 0.491E-05 -14.3887949665 0.000006 0.194E-03 -14.3884875082 0.000043 0.348E-03 -14.3747644813 0.000183 0.161E-01 -14.3745136852 0.000199 0.877E-03 -14.3742962206 0.000128 0.100E-02 + 4 -14.6508232569 0.000000 0.558E-09 -14.4567143972 0.000000 0.353E-07 -14.4566478874 0.000000 0.207E-07 -14.4565221549 0.000000 0.388E-06 -14.4018831447 0.000000 0.498E-06 -14.3888160127 0.000005 0.313E-04 -14.3887542461 0.000021 0.139E-03 -14.3752579166 0.000087 0.472E-02 -14.3752089837 0.000162 0.522E-03 -14.3750744791 0.000054 0.357E-03 + 5 -14.6508232593 0.000000 0.165E-09 -14.4567145092 0.000000 0.110E-07 -14.4566479553 0.000000 0.621E-08 -14.4565230455 0.000000 0.124E-06 -14.4018834507 0.000000 0.107E-06 -14.3888677186 0.000012 0.486E-04 -14.3888073037 0.000002 0.558E-05 -14.3755841063 0.000093 0.261E-03 -14.3755674669 0.000052 0.184E-02 -14.3754814005 0.000036 0.130E-03 + 6 -14.6508232600 0.000000 0.480E-10 -14.4567145461 0.000000 0.274E-08 -14.4566479772 0.000000 0.159E-08 -14.4565233892 0.000000 0.365E-07 -14.4018835598 0.000000 0.141E-07 -14.3889145406 0.000005 0.134E-04 -14.3888137999 0.000001 0.480E-06 -14.3757424706 0.000055 0.304E-03 -14.3757038421 0.000022 0.125E-03 -14.3756570720 0.000021 0.174E-03 + 7 -14.6508232603 0.000000 0.129E-10 -14.4567145568 0.000000 0.749E-09 -14.4566479834 0.000000 0.434E-09 -14.4565235003 0.000000 0.946E-08 -14.4018835935 0.000000 0.625E-08 -14.3889285920 0.000002 0.401E-05 -14.3888152120 0.000000 0.152E-06 -14.3758078046 0.000029 0.707E-04 -14.3757574880 0.000011 0.387E-04 -14.3757372801 0.000016 0.169E-03 + 8 -14.6508232603 0.000000 0.329E-11 -14.4567145602 0.000000 0.304E-09 -14.4566479853 0.000000 0.179E-09 -14.4565235363 0.000000 0.322E-08 -14.4018836074 0.000000 0.426E-08 -14.3889324430 0.000001 0.105E-05 -14.3888156626 0.000000 0.712E-07 -14.3758428215 0.000010 0.324E-04 -14.3757834980 0.000005 0.286E-04 -14.3757812438 0.000010 0.732E-04 + 9 -14.6508232603 0.000000 0.842E-12 -14.4567145618 0.000000 0.968E-10 -14.4566479862 0.000000 0.593E-10 -14.4565235480 0.000000 0.123E-08 -14.4018836140 0.000000 0.216E-08 -14.3889341556 0.000000 0.228E-06 -14.3888158235 0.000000 0.494E-07 -14.3758585874 0.000003 0.764E-05 -14.3757993952 0.000004 0.637E-05 -14.3757932532 0.000002 0.123E-04 + 10 -14.6508232603 0.000000 0.235E-12 -14.4567145622 0.000000 0.205E-10 -14.4566479865 0.000000 0.125E-10 -14.4565235518 0.000000 0.247E-09 -14.4018836165 0.000000 0.315E-09 -14.3889346449 0.000000 0.369E-07 -14.3888158724 0.000000 0.371E-08 -14.3758632091 0.000001 0.684E-06 -14.3758047673 0.000001 0.213E-05 -14.3757966109 0.000001 0.182E-05 + 11 -14.6508232603 0.000000 0.594E-13 -14.4567145623 0.000000 0.417E-11 -14.4566479866 0.000000 0.272E-11 -14.4565235528 0.000000 0.500E-10 -14.4018836171 0.000000 0.352E-10 -14.3889347702 0.000000 0.207E-07 -14.3888158845 0.000000 0.109E-08 -14.3758641494 0.000000 0.759E-07 -14.3758060905 0.000000 0.383E-06 -14.3757974060 0.000000 0.908E-07 + 12 -14.6508232603 0.000000 0.128E-13 -14.4567145624 0.000000 0.108E-11 -14.4566479866 0.000000 0.703E-12 -14.4565235530 0.000000 0.110E-10 -14.4018836172 0.000000 0.875E-11 -14.3889348007 0.000000 0.313E-08 -14.3888158871 0.000000 0.217E-09 -14.3758643264 0.000000 0.296E-07 -14.3758063716 0.000000 0.391E-07 -14.3757975617 0.000000 0.308E-07 + 13 -14.6508232603 0.000000 0.229E-14 -14.4567145624 0.000000 0.229E-12 -14.4566479866 0.000000 0.148E-12 -14.4565235531 0.000000 0.182E-11 -14.4018836172 0.000000 0.182E-11 -14.3889348086 0.000000 0.125E-08 -14.3888158877 0.000000 0.556E-10 -14.3758643610 0.000000 0.874E-08 -14.3758064277 0.000000 0.567E-08 -14.3757975925 0.000000 0.118E-07 + 14 -14.6508232603 0.000000 0.399E-15 -14.4567145624 0.000000 0.356E-13 -14.4566479866 -0.000000 0.229E-13 -14.4565235531 0.000000 0.340E-12 -14.4018836172 0.000000 0.194E-12 -14.3889348101 0.000000 0.147E-09 -14.3888158878 0.000000 0.103E-10 -14.3758643680 0.000000 0.140E-08 -14.3758064386 0.000000 0.130E-08 -14.3757975979 0.000000 0.701E-09 + 1 -14.6508232603 0.000000 0.772E-16 -14.4567145624 0.000000 0.178E-13 -14.4566479866 -0.000000 0.106E-13 -14.4565235531 0.000000 0.250E-12 -14.4018836172 0.000000 0.336E-12 -14.3889348103 0.000000 0.156E-08 -14.3888158879 0.000000 0.124E-09 -14.3758643691 0.000000 0.275E-07 -14.3758064401 0.000000 0.376E-07 -14.3757975987 0.000000 0.113E-07 + 2 -14.6508232603 0.000000 0.269E-16 -14.4567145624 0.000000 0.884E-13 -14.4566479866 -0.000000 0.408E-13 -14.4565235531 -0.000000 0.184E-11 -14.4018836172 0.000000 0.263E-11 -14.3889348104 0.000000 0.806E-09 -14.3888158879 0.000000 0.832E-10 -14.3758643694 0.000000 0.129E-07 -14.3758064406 0.000000 0.170E-07 -14.3757975989 0.000000 0.318E-08 + 3 -14.6508232603 0.000000 0.119E-16 -14.4567145624 0.000000 0.150E-13 -14.4566479866 -0.000000 0.890E-14 -14.4565235531 -0.000000 0.679E-12 -14.4018836172 0.000000 0.646E-12 -14.3889348104 0.000000 0.146E-09 -14.3888158879 0.000000 0.102E-10 -14.3758643694 0.000000 0.869E-09 -14.3758064407 0.000000 0.211E-08 -14.3757975989 0.000000 0.609E-09 + 4 -14.6508232603 0.000000 0.373E-17 -14.4567145624 0.000000 0.648E-15 -14.4566479866 -0.000000 0.354E-15 -14.4565235531 -0.000000 0.106E-13 -14.4018836172 0.000000 0.115E-12 -14.3889348104 0.000000 0.664E-11 -14.3888158879 0.000000 0.263E-11 -14.3758643695 0.000000 0.131E-09 -14.3758064408 0.000000 0.369E-09 -14.3757975990 0.000000 0.106E-09 + 5 -14.6508232603 0.000000 0.124E-17 -14.4567145624 0.000000 0.150E-15 -14.4566479866 -0.000000 0.105E-15 -14.4565235531 -0.000000 0.598E-14 -14.4018836172 0.000000 0.178E-13 -14.3889348104 -0.000000 0.159E-11 -14.3888158879 0.000000 0.412E-12 -14.3758643695 0.000000 0.330E-10 -14.3758064408 0.000000 0.929E-10 -14.3757975990 0.000000 0.141E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.335590 GB ] [ VIRT MEM : 6.203819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.042883 s ] [ CPU TIME: 5439.865196 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.996376 GB ] [ VIRT MEM : 5.863964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.046068 s ] [ CPU TIME: 5439.954453 s ] <<<<< .. + +* Energy of state 1 -14.65082326033994 +* S^2 of state 1 0.1105101618105227E-12 +* Energy of state 2 -14.45671456237532 +* S^2 of state 2 0.2728942220092248E-12 +* Energy of state 3 -14.45664798658294 +* S^2 of state 3 -0.3473608328290079E-12 +* Energy of state 4 -14.45652355308916 +* S^2 of state 4 -0.3900534637961289E-12 +* Energy of state 5 -14.40188361720296 +* S^2 of state 5 0.2517263685048873E-12 +* Energy of state 6 -14.38893481040262 +* S^2 of state 6 -0.7091357091406876E-12 +* Energy of state 7 -14.38881588786750 +* S^2 of state 7 0.7539895655147308E-12 +* Energy of state 8 -14.37586436948049 +* S^2 of state 8 0.1120548312748883E-10 +* Energy of state 9 -14.37580644077392 +* S^2 of state 9 0.1575901387913603E-10 +* Energy of state 10 -14.37579759897203 +* S^2 of state 10 0.8748145099489448E-11 +* Saved determinants 17145 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.804062 GB ] [ VIRT MEM : 5.669598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.103400 s ] [ CPU TIME: 5465.879942 s ] <<<<< .. + +* Number of generators 16745 +* Number of comb teeth 18 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.361053 3.371720 1.994308 + 1.864955 1.963571 2.152519 7.836465 4.471826 + 7.564936 + +.. >>>>> [ RES MEM : 2.804062 GB ] [ VIRT MEM : 5.669598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.130509 s ] [ CPU TIME: 5466.633830 s ] <<<<< .. + +* Number of selectors 16745 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -14.65082326033994 +* PT2 Energy denominator -14.45671456237532 +* PT2 Energy denominator -14.45664798658294 +* PT2 Energy denominator -14.45652355308916 +* PT2 Energy denominator -14.40188361720296 +* PT2 Energy denominator -14.38893481040262 +* PT2 Energy denominator -14.38881588786750 +* PT2 Energy denominator -14.37586436948049 +* PT2 Energy denominator -14.37580644077392 +* PT2 Energy denominator -14.37579759897203 + +.. >>>>> [ RES MEM : 2.841240 GB ] [ VIRT MEM : 5.705067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.164417 s ] [ CPU TIME: 5467.582567 s ] <<<<< .. + +* Number of generators 4480 +* Number of comb teeth 5 + +.. >>>>> [ RES MEM : 2.841240 GB ] [ VIRT MEM : 5.705067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.183475 s ] [ CPU TIME: 5468.110485 s ] <<<<< .. + +* Number of selectors 4480 +* pt2_n_tasks_max 1 +* Number of tasks 4480 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1387078598141670 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.651720 0.295E-05 0.008811 0.313E-04 0.000124 0.313E-06 1.5941 + 2961 -14.651732 0.913E-07 0.009130 0.165E-05 0.000124 0.519E-08 2.5946 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.899181 GB ] [ VIRT MEM : 5.802830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.900319 s ] [ CPU TIME: 5527.955159 s ] <<<<< .. + +* Number of generators 10595 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 2.899181 GB ] [ VIRT MEM : 5.802830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.920100 s ] [ CPU TIME: 5528.451967 s ] <<<<< .. + +* Number of selectors 10595 +* pt2_n_tasks_max 2 +* Number of tasks 10651 +* Number of fragmented tasks 56 +* Number of threads for PT2 28 +* Memory (Gb) 0.1449455605819821 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457814 0.106E-03 0.011503 0.174E-02 0.000142 0.664E-05 1.3922 + 323 -14.457816 0.283E-06 0.011645 0.500E-05 0.000142 0.163E-07 2.3924 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.937527 GB ] [ VIRT MEM : 5.811356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.602382 s ] [ CPU TIME: 5601.191790 s ] <<<<< .. + +* Number of generators 10560 +* Number of comb teeth 10 + +.. >>>>> [ RES MEM : 2.937527 GB ] [ VIRT MEM : 5.811356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.626104 s ] [ CPU TIME: 5601.850164 s ] <<<<< .. + +* Number of selectors 10560 +* pt2_n_tasks_max 2 +* Number of tasks 10616 +* Number of fragmented tasks 56 +* Number of threads for PT2 28 +* Memory (Gb) 0.1449115544557572 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457934 0.875E-04 0.014669 0.177E-02 0.000155 0.459E-05 1.3388 + 270 -14.457825 0.264E-06 0.012516 0.464E-05 0.000150 0.155E-07 2.4018 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.925213 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.483951 s ] [ CPU TIME: 5679.511425 s ] <<<<< .. + +* Number of generators 10498 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 2.925213 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.503742 s ] [ CPU TIME: 5680.060269 s ] <<<<< .. + +* Number of selectors 10498 +* pt2_n_tasks_max 2 +* Number of tasks 10557 +* Number of fragmented tasks 59 +* Number of threads for PT2 28 +* Memory (Gb) 0.1448511498421431 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457853 0.463E-04 0.014132 0.808E-03 0.000173 0.272E-05 1.4090 + 317 -14.457828 0.431E-06 0.013774 0.860E-05 0.000171 0.228E-07 2.4095 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.935543 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 215.207811 s ] [ CPU TIME: 5753.990426 s ] <<<<< .. + +* Number of generators 4352 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 2.935543 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 215.227221 s ] [ CPU TIME: 5754.527848 s ] <<<<< .. + +* Number of selectors 4352 +* pt2_n_tasks_max 1 +* Number of tasks 4352 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1385832169651985 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.402578 0.288E-04 0.007910 0.432E-03 0.000075 0.195E-05 1.3635 + 2655 -14.402593 0.126E-05 0.008278 0.227E-04 0.000076 0.740E-07 2.3815 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.942379 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.782258 s ] [ CPU TIME: 5817.051603 s ] <<<<< .. + +* Number of generators 4715 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 2.942379 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.808258 s ] [ CPU TIME: 5817.779541 s ] <<<<< .. + +* Number of selectors 4715 +* pt2_n_tasks_max 1 +* Number of tasks 4715 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1389366464689374 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390303 0.657E-04 0.013422 0.114E-02 0.000204 0.383E-05 1.3885 + 1709 -14.390330 0.654E-07 0.013938 0.118E-05 0.000206 0.383E-08 2.3885 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.942379 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.293253 s ] [ CPU TIME: 5881.697568 s ] <<<<< .. + +* Number of generators 4788 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 2.942379 GB ] [ VIRT MEM : 5.804512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.315149 s ] [ CPU TIME: 5882.282853 s ] <<<<< .. + +* Number of selectors 4788 +* pt2_n_tasks_max 1 +* Number of tasks 4788 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1390076978504658 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390348 0.270E-04 0.015459 0.368E-03 0.000239 0.193E-05 1.4455 + 1727 -14.390323 0.718E-07 0.015102 0.127E-05 0.000238 0.427E-08 2.4455 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.940186 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222.886744 s ] [ CPU TIME: 5947.722863 s ] <<<<< .. + +* Number of generators 11336 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 2.940186 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222.916054 s ] [ CPU TIME: 5948.514192 s ] <<<<< .. + +* Number of selectors 11336 +* pt2_n_tasks_max 2 +* Number of tasks 11402 +* Number of fragmented tasks 66 +* Number of threads for PT2 28 +* Memory (Gb) 0.1456667807698250 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.376922 0.869E-05 0.012545 0.189E-03 0.000106 0.382E-06 1.3124 + 217 -14.376978 0.558E-06 0.013589 0.974E-05 0.000109 0.329E-07 2.3639 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.940941 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.578688 s ] [ CPU TIME: 6021.782740 s ] <<<<< .. + +* Number of generators 11302 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 2.940941 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.608003 s ] [ CPU TIME: 6022.598369 s ] <<<<< .. + +* Number of selectors 11302 +* pt2_n_tasks_max 2 +* Number of tasks 11360 +* Number of fragmented tasks 58 +* Number of threads for PT2 28 +* Memory (Gb) 0.1456336883455515 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.376953 0.145E-04 0.014004 0.276E-03 0.000115 0.639E-06 1.2856 + 216 -14.376975 0.641E-06 0.014290 0.111E-04 0.000117 0.381E-07 2.3223 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.940941 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.249654 s ] [ CPU TIME: 6095.395297 s ] <<<<< .. + +* Number of generators 11315 +* Number of comb teeth 10 + +.. >>>>> [ RES MEM : 2.940941 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.269421 s ] [ CPU TIME: 6095.943495 s ] <<<<< .. + +* Number of selectors 11315 +* pt2_n_tasks_max 2 +* Number of tasks 11388 +* Number of fragmented tasks 73 +* Number of threads for PT2 28 +* Memory (Gb) 0.1456464009359479 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.377026 0.587E-04 0.015283 0.134E-02 0.000132 0.253E-05 1.6510 + 283 -14.376976 0.179E-06 0.014202 0.305E-05 0.000129 0.106E-07 2.6967 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.239862240884505E-004 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 3.618253071933205E-005 -3.140929567415434E-006 + 1.128257401714699E-006 -1.194414863133974E-011 -7.740570776125456E-012 + 9.967033568929186E-012 + 0.000000000000000E+000 1.415576460536509E-004 9.186018784306304E-007 + -3.808263174205862E-008 0.000000000000000E+000 -6.302480100882469E-013 + 0.000000000000000E+000 -4.287702543665265E-005 -9.817678668245082E-006 + -2.199863983164079E-005 + 0.000000000000000E+000 9.186018784306304E-007 1.497389374577540E-004 + -2.034319599795092E-009 0.000000000000000E+000 -1.067362575273858E-012 + 0.000000000000000E+000 -2.300360615322930E-005 -1.048467914747160E-005 + 4.486140398898012E-005 + 0.000000000000000E+000 -3.808263174205862E-008 -2.034319599795092E-009 + 1.711828407450251E-004 0.000000000000000E+000 4.986852381025651E-013 + 0.000000000000000E+000 1.508190058983207E-005 -5.769915455675226E-005 + -5.705374079571072E-006 + 3.618253071933205E-005 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 7.576587357401683E-005 -3.051690341443152E-006 + 6.962330410819600E-007 -1.279273743798900E-010 -3.840095479659537E-010 + 1.670528587129089E-011 + -3.140929567415434E-006 -6.302480100882469E-013 -1.067362575273858E-012 + 4.986852381025651E-013 -3.051690341443152E-006 2.060511927810723E-004 + -5.545214755105572E-006 -2.388575462299214E-011 2.147282372067976E-010 + -2.638397389372811E-011 + 1.128257401714699E-006 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 6.962330410819600E-007 -5.545214755105572E-006 + 2.376824307723019E-004 -3.361718734356232E-012 -1.971583411499430E-010 + -2.281751787004073E-010 + -1.194414863133974E-011 -4.287702543665265E-005 -2.300360615322930E-005 + 1.508190058983207E-005 -1.279273743798900E-010 -2.388575462299214E-011 + -3.361718734356232E-012 1.088930996016553E-004 -3.745472688903552E-007 + 1.759280013093318E-007 + -7.740570776125456E-012 -9.817678668245082E-006 -1.048467914747160E-005 + -5.769915455675226E-005 -3.840095479659537E-010 2.147282372067976E-010 + -1.971583411499430E-010 -3.745472688903552E-007 1.170699886250846E-004 + -4.900618024848875E-006 + 9.967033568929186E-012 -2.199863983164079E-005 4.486140398898012E-005 + -5.705374079571072E-006 1.670528587129089E-011 -2.638397389372811E-011 + -2.281751787004073E-010 1.759280013093318E-007 -4.900618024848875E-006 + 1.294065708265424E-004 + ------- + +.. >>>>> [ RES MEM : 2.941193 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.288629 s ] [ CPU TIME: 6178.578094 s ] <<<<< .. + +* Number of generators 16745 +* Number of comb teeth 18 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.361053 3.371720 1.994308 + 1.864955 1.963571 2.152519 7.836465 4.471826 + 7.564936 + +.. >>>>> [ RES MEM : 2.941193 GB ] [ VIRT MEM : 5.802074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.307880 s ] [ CPU TIME: 6179.112104 s ] <<<<< .. + +* Number of selectors 16745 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.361053 3.371720 1.994308 + 1.864955 1.963571 2.152519 7.836465 4.471826 + 7.564936 +* Correlation ratio 0.9884706172668508 + +Summary at N_det = 17145 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.65082326 -14.45671456 -14.45664799 -14.45652355 -14.40188362 -14.38893481 -14.38881589 -14.37586437 -14.37580644 -14.37579760 +# Excit. (au) 0.00000000 0.19410870 0.19417527 0.19429971 0.24893964 0.26188845 0.26200737 0.27495889 0.27501682 0.27502566 +# Excit. (eV) 0.00000000 5.28196877 5.28378039 5.28716640 6.77399537 7.12635049 7.12958654 7.48201544 7.48359176 7.48383236 +# PT2 -0.00090912 0.00000009 -0.00110148 0.00000028 -0.00117643 0.00000022 -0.00130413 0.00000038 -0.00071009 0.00000124 -0.00139528 0.00000006 -0.00150679 0.00000007 -0.00111344 0.00000045 -0.00116893 0.00000057 -0.00117856 0.00000017 +# rPT2 -0.00090900 0.00000009 -0.00110132 0.00000028 -0.00117626 0.00000022 -0.00130391 0.00000038 -0.00071003 0.00000124 -0.00139499 0.00000006 -0.00150644 0.00000007 -0.00111332 0.00000045 -0.00116880 0.00000057 -0.00117841 0.00000017 +# +# E+PT2 -14.65173238 0.00000009 -14.45781604 0.00000028 -14.45782442 0.00000022 -14.45782768 0.00000038 -14.40259371 0.00000124 -14.39033009 0.00000006 -14.39032268 0.00000007 -14.37697781 0.00000045 -14.37697538 0.00000057 -14.37697616 0.00000017 +# E+rPT2 -14.65173226 0.00000009 -14.45781588 0.00000028 -14.45782424 0.00000022 -14.45782746 0.00000038 -14.40259365 0.00000124 -14.39032980 0.00000006 -14.39032232 0.00000007 -14.37697769 0.00000045 -14.37697524 0.00000057 -14.37697601 0.00000017 +# Excit. (au) 0.00000000 0.00000013 0.19391634 0.00000029 0.19390796 0.00000024 0.19390469 0.00000039 0.24913867 0.00000124 0.26140229 0.00000011 0.26140969 0.00000011 0.27475457 0.00000046 0.27475700 0.00000058 0.27475621 0.00000019 +# Excit. (eV) 0.00000000 0.00000346 5.27673432 0.00000790 5.27650635 0.00000651 5.27641752 0.00001071 6.77941118 0.00003380 7.11312132 0.00000300 7.11332287 0.00000311 7.47645548 0.00001254 7.47652172 0.00001569 7.47650034 0.00000512 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 17145 + N_states = 10 + N_sop = 4612 + + * State 1 + < S^2 > = 1.105101618105227E-013 + E = -14.6508232603399 + Variance = 9.129474426279776E-003 +/- 1.624915425175129E-006 + PT norm = 1.113491015179065E-002 +/- 2.298164485853059E-007 + PT2 = -9.091156049424492E-004 +/- 8.991807906347213E-008 + rPT2 = -9.090029011050557E-004 +/- 8.990693184247359E-008 + E+PT2 = -14.6517323759449 +/- 8.991807906347213E-008 + E+rPT2 = -14.6517322632410 +/- 8.990693184247359E-008 + + * State 2 + < S^2 > = 2.728942220092248E-013 + E = -14.4567145623753 + Variance = 1.164753528897665E-002 +/- 4.834868701423524E-006 + PT norm = 1.189780005100316E-002 +/- 6.758332989521102E-007 + PT2 = -1.101478255722158E-003 +/- 2.761005911124929E-007 + rPT2 = -1.101322355122020E-003 +/- 2.760615124946181E-007 + E+PT2 = -14.4578160406310 +/- 2.761005911124929E-007 + E+rPT2 = -14.4578158847304 +/- 2.760615124946181E-007 + + * State 3 + < S^2 > = -3.473608328290079E-013 + E = -14.4566479865829 + Variance = 1.251235888345655E-002 +/- 3.866634408562399E-006 + PT norm = 1.223678623894991E-002 +/- 5.372055120416761E-007 + PT2 = -1.176431762953846E-003 +/- 2.217184232504389E-007 + rPT2 = -1.176255631685379E-003 +/- 2.216852283398972E-007 + E+PT2 = -14.4578244183459 +/- 2.217184232504389E-007 + E+rPT2 = -14.4578242422146 +/- 2.216852283398972E-007 + + * State 4 + < S^2 > = -3.900534637961289E-013 + E = -14.4565235530892 + Variance = 1.377628763086813E-002 +/- 7.515493494564227E-006 + PT norm = 1.308368605344171E-002 +/- 7.848329747199169E-007 + PT2 = -1.304129553269379E-003 +/- 3.831751017105741E-007 + rPT2 = -1.303906346876855E-003 +/- 3.831095199346352E-007 + E+PT2 = -14.4578276826424 +/- 3.831751017105741E-007 + E+rPT2 = -14.4578274594360 +/- 3.831095199346352E-007 + + * State 5 + < S^2 > = 2.517263685048873E-013 + E = -14.4018836172030 + Variance = 8.284402926000689E-003 +/- 2.234351181729281E-005 + PT norm = 8.704359457996714E-003 +/- 4.173570972094914E-006 + PT2 = -7.100881663041874E-004 +/- 1.238783960375705E-006 + rPT2 = -7.100343699298822E-004 +/- 1.238690109937438E-006 + E+PT2 = -14.4025937053693 +/- 1.238783960375705E-006 + E+rPT2 = -14.4025936515729 +/- 1.238690109937438E-006 + + * State 6 + < S^2 > = -7.091357091406876E-013 + E = -14.3889348104026 + Variance = 1.393772506877020E-002 +/- 1.142684663828386E-006 + PT norm = 1.435448336865776E-002 +/- 1.294588699152836E-007 + PT2 = -1.395278269875811E-003 +/- 6.353994714174614E-008 + rPT2 = -1.394990830351298E-003 +/- 6.352685735701410E-008 + E+PT2 = -14.3903300886725 +/- 6.353994714174614E-008 + E+rPT2 = -14.3903298012330 +/- 6.352685735701410E-008 + + * State 7 + < S^2 > = 7.539895655147308E-013 + E = -14.3888158878675 + Variance = 1.510175954222654E-002 +/- 1.250578335572112E-006 + PT norm = 1.541695270707872E-002 +/- 1.368628999804634E-007 + PT2 = -1.506793970996240E-003 +/- 7.081578750408573E-008 + rPT2 = -1.506435917645531E-003 +/- 7.079895983521595E-008 + E+PT2 = -14.3903226818385 +/- 7.081578750408573E-008 + E+rPT2 = -14.3903223237851 +/- 7.079895983521595E-008 + + * State 8 + < S^2 > = 1.120548312748883E-011 + E = -14.3758643694805 + Variance = 1.358790135623977E-002 +/- 7.984277759546129E-006 + PT norm = 1.043518565247669E-002 +/- 1.265857011808252E-006 + PT2 = -1.113440242532517E-003 +/- 4.520751707044882E-007 + rPT2 = -1.113319009774697E-003 +/- 4.520259481978885E-007 + E+PT2 = -14.3769778097230 +/- 4.520751707044882E-007 + E+rPT2 = -14.3769776884903 +/- 4.520259481978885E-007 + + * State 9 + < S^2 > = 1.575901387913603E-011 + E = -14.3758064407739 + Variance = 1.429044263323329E-002 +/- 9.876301309608416E-006 + PT norm = 1.081988856805303E-002 +/- 1.561987111508069E-006 + PT2 = -1.168934547913778E-003 +/- 5.696297851911631E-007 + rPT2 = -1.168797716778370E-003 +/- 5.695631064447703E-007 + E+PT2 = -14.3769753753218 +/- 5.696297851911631E-007 + E+rPT2 = -14.3769752384907 +/- 5.695631064447703E-007 + + * State 10 + < S^2 > = 8.748145099489448E-012 + E = -14.3757975989720 + Variance = 1.420220622853134E-002 +/- 2.837722184452279E-006 + PT norm = 1.137570089385891E-002 +/- 4.282327999175724E-007 + PT2 = -1.178562374485934E-003 +/- 1.651368944867733E-007 + rPT2 = -1.178409880504270E-003 +/- 1.651155274525755E-007 + E+PT2 = -14.3769761613465 +/- 1.651368944867733E-007 + E+rPT2 = -14.3769760088525 +/- 1.651155274525755E-007 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.194108697964625 5.28196877184326 + Delta E = 0.194175273757006 5.28378039213645 + Delta E = 0.194299707250780 5.28716640129100 + Delta E = 0.248939643136987 6.77399536914623 + Delta E = 0.261888449937322 7.12635048702180 + Delta E = 0.262007372472439 7.12958653529447 + Delta E = 0.274958890859452 7.48201543923066 + Delta E = 0.275016819566027 7.48359176024218 + Delta E = 0.275025661367909 7.48383235802024 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.193916335313845 5.27673431545392 + Delta E = 0.193907957598995 5.27650634613218 + Delta E = 0.193904693302453 5.27641752006422 + Delta E = 0.249138670575626 6.77941118372152 + Delta E = 0.261402287272389 7.11312132191411 + Delta E = 0.261409694106386 7.11332287221185 + Delta E = 0.274754566221862 7.47645548047361 + Delta E = 0.274757000623055 7.47652172393007 + Delta E = 0.274756214598366 7.47650033510047 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.193916378510608 5.27673549089817 + Delta E = 0.193908021026426 5.27650807208116 + Delta E = 0.193904803805008 5.27642052699308 + Delta E = 0.249138611668163 6.77940958076718 + Delta E = 0.261402462008076 7.11312607671620 + Delta E = 0.261409939455899 7.11332954851477 + Delta E = 0.274754574750782 7.47645571255744 + Delta E = 0.274757024750353 7.47652238046754 + Delta E = 0.274756254388510 7.47650141784587 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.6602788443479 + Vee = 4.39811796352567 + Vecp = 0.000000000000000E+000 + T = 14.6113376204823 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0558199138379 + Vee = 4.18315748003104 + Vecp = 0.000000000000000E+000 + T = 14.4159478714315 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0557090603537 + Vee = 4.18327045374280 + Vecp = 0.000000000000000E+000 + T = 14.4157906200280 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0545894477816 + Vee = 4.18279767833330 + Vecp = 0.000000000000000E+000 + T = 14.4152682163592 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.5018216829893 + Vee = 3.73119424582207 + Vecp = 0.000000000000000E+000 + T = 14.3687438199643 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8415320724384 + Vee = 4.08837438968222 + Vecp = 0.000000000000000E+000 + T = 14.3642228723536 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8402278238527 + Vee = 4.08888651057586 + Vecp = 0.000000000000000E+000 + T = 14.3625254254094 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3949337530568 + Vee = 3.68634407770922 + Vecp = 0.000000000000000E+000 + T = 14.3327253058671 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3953025428362 + Vee = 3.68672932135527 + Vecp = 0.000000000000000E+000 + T = 14.3327667807070 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3951172123427 + Vee = 3.68691539501765 + Vecp = 0.000000000000000E+000 + T = 14.3324042183530 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0023 -14.65161115 + -0.0043 -14.65166657 + -0.0073 -14.65165545 + -0.0158 -14.65153234 + -0.0001 -14.62685502 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0025 -14.45772504 0.19388611 5.27591177 + -0.0046 -14.45770192 0.19396465 5.27804907 + -0.0084 -14.45762175 0.19403370 5.27992801 + -0.0157 -14.45738639 0.19414595 5.28298258 + -0.0750 -14.45772583 0.16912919 4.60224141 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0026 -14.45773682 0.19387433 5.27559138 + -0.0050 -14.45768292 0.19398365 5.27856594 + -0.0088 -14.45761497 0.19404049 5.28011261 + -0.0136 -14.45783779 0.19369455 5.27069927 + -0.0707 -14.45772506 0.16912996 4.60226242 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0028 -14.45771512 0.19389603 5.27618185 + -0.0050 -14.45770881 0.19395776 5.27786151 + -0.0096 -14.45762919 0.19402626 5.27972562 + -0.0142 -14.45776743 0.19376491 5.27261382 + -0.0762 -14.45728635 0.16956866 4.61420019 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0014 -14.40258040 0.24903075 6.77647438 + -0.0034 -14.40252819 0.24913838 6.77940331 + -0.0061 -14.40261605 0.24903940 6.77670984 + -0.0108 -14.40265322 0.24887912 6.77234841 + -0.0517 -14.40197330 0.22488171 6.11934552 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0030 -14.39028661 0.26132454 7.11100575 + -0.0053 -14.39030518 0.26136138 7.11200831 + -0.0075 -14.39040589 0.26124956 7.10896540 + -0.0110 -14.39511529 0.25641705 6.97746604 + -0.0436 -14.38983618 0.23701884 6.44961356 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0034 -14.39025680 0.26135435 7.11181697 + -0.0059 -14.39031135 0.26135522 7.11184045 + -0.0079 -14.39040069 0.26125476 7.10910680 + -0.0111 -14.39539964 0.25613270 6.96972844 + -0.0516 -14.38848235 0.23837266 6.48645312 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0023 -14.37700679 0.27460435 7.47236801 + -0.0042 -14.37704440 0.27462217 7.47285275 + -0.0073 -14.37708721 0.27456824 7.47138537 + -0.0119 -14.37720578 0.27432656 7.46480896 + -0.0500 -14.37614697 0.25070805 6.82211625 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0024 -14.37700201 0.27460914 7.47249810 + -0.0042 -14.37708661 0.27457996 7.47170426 + -0.0072 -14.37712850 0.27452695 7.47026166 + -0.0314 -14.37474731 0.27678504 7.53170738 + -0.0060 -14.35708919 0.26976583 7.34070503 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0025 -14.37700449 0.27460665 7.47243060 + -0.0045 -14.37704667 0.27461990 7.47279102 + -0.0073 -14.37715354 0.27450191 7.46958043 + -0.0369 -14.37492655 0.27660579 7.52682998 + -0.0200 -14.36955930 0.25729572 7.00137588 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1107 +* Number of unique beta determinants 1107 + +.. >>>>> [ RES MEM : 2.876640 GB ] [ VIRT MEM : 5.733967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.276579 s ] [ CPU TIME: 6206.152550 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 33185 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.4798435121774673 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.6502244920 0.000119 0.172E-03 -14.4566339846 0.000008 0.101E-03 -14.4565164528 0.000029 0.100E-03 -14.4564726400 0.000005 0.103E-03 -14.3941221629 0.000507 0.219E-01 -14.3881072858 0.000070 0.227E-03 -14.3872400669 0.000212 0.412E-03 -14.3753524016 0.000040 0.144E-03 -14.3752504741 0.000046 0.140E-03 -14.3748748642 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0.000000 0.244E-08 -14.3823124957 0.000000 0.468E-06 -14.3766308140 0.000000 0.839E-07 -14.3765815206 0.000000 0.760E-08 + 13 -14.6512510375 0.000000 0.141E-09 -14.4572673394 0.000000 0.923E-08 -14.4572406937 0.000000 0.218E-06 -14.4571684955 0.000000 0.124E-04 -14.4022521708 0.000000 0.254E-07 -14.3895914977 0.000000 0.234E-08 -14.3895400596 0.000000 0.245E-08 -14.3823124957 0.000000 0.469E-06 -14.3766308140 0.000000 0.845E-07 -14.3765815206 0.000000 0.765E-08 + 14 -14.6512510375 0.000000 0.141E-09 -14.4572673394 0.000000 0.923E-08 -14.4572406937 0.000000 0.218E-06 -14.4571684955 0.000000 0.124E-04 -14.4022521708 0.000000 0.255E-07 -14.3895914977 0.000000 0.234E-08 -14.3895400596 0.000000 0.245E-08 -14.3823124957 0.000000 0.474E-06 -14.3766308140 0.000000 0.853E-07 -14.3765815206 0.000000 0.775E-08 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.291809 GB ] [ VIRT MEM : 6.076275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 389.178384 s ] [ CPU TIME: 10598.940367 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.867386 GB ] [ VIRT MEM : 5.660236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 389.186092 s ] [ CPU TIME: 10599.156259 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 80 +* Number of determinants 33185 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.9858774095773697 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.6512510375 0.000000 0.480E-11 -14.4572673491 0.000000 0.166E-08 -14.4572432142 0.000000 0.927E-07 -14.4571666886 0.000000 0.161E-05 -14.4022521707 0.000000 0.268E-09 -14.3895914973 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================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.638176 GB ] [ VIRT MEM : 6.600479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 408.471837 s ] [ CPU TIME: 11134.348009 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.022533 GB ] [ VIRT MEM : 5.807987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 408.476688 s ] [ CPU TIME: 11134.483855 s ] <<<<< .. + +* Energy of state 1 -14.65125103751533 +* S^2 of state 1 0.3230149847060883E-16 +* Energy of state 2 -14.45726734959061 +* S^2 of state 2 0.1040758724570598E-12 +* Energy of state 3 -14.45724323441168 +* S^2 of state 3 0.5983458011155334E-11 +* Energy of state 4 -14.45716703186627 +* S^2 of state 4 0.1022321271757787E-09 +* Energy of state 5 -14.40225217087682 +* S^2 of state 5 0.4398739912203969E-12 +* Energy of state 6 -14.38959149739971 +* S^2 of state 6 0.4243380269535664E-13 +* Energy of state 7 -14.38954005976524 +* S^2 of state 7 0.1009847679308647E-12 +* Energy of state 8 -14.38231244943417 +* S^2 of state 8 0.4309572430124964E-11 +* Energy of state 9 -14.37663077047291 +* S^2 of state 9 0.5536726004369468E-11 +* Energy of state 10 -14.37658151393090 +* S^2 of state 10 0.1963601172627069E-11 +* Saved determinants 33185 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.848888 GB ] [ VIRT MEM : 5.632439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.125668 s ] [ CPU TIME: 11172.908249 s ] <<<<< .. + +* Number of generators 32504 +* Number of comb teeth 18 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.224421 3.254966 2.159546 + 1.868435 2.172383 1.964335 2.621599 4.828399 + 5.285227 + +.. >>>>> [ RES MEM : 2.848888 GB ] [ VIRT MEM : 5.632439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.160006 s ] [ CPU TIME: 11173.864535 s ] <<<<< .. + +* Number of selectors 32504 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -14.65125103751533 +* PT2 Energy denominator -14.45726734959061 +* PT2 Energy denominator -14.45724323441168 +* PT2 Energy denominator -14.45716703186627 +* PT2 Energy denominator -14.40225217087682 +* PT2 Energy denominator -14.38959149739971 +* PT2 Energy denominator -14.38954005976524 +* PT2 Energy denominator -14.38231244943417 +* PT2 Energy denominator -14.37663077047291 +* PT2 Energy denominator -14.37658151393090 + +.. >>>>> [ RES MEM : 2.925270 GB ] [ VIRT MEM : 5.709064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.218982 s ] [ CPU TIME: 11175.515328 s ] <<<<< .. + +* Number of generators 7797 +* Number of comb teeth 5 + +.. >>>>> [ RES MEM : 2.925270 GB ] [ VIRT MEM : 5.709064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.239204 s ] [ CPU TIME: 11176.075572 s ] <<<<< .. + +* Number of selectors 7797 +* pt2_n_tasks_max 1 +* Number of tasks 7797 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.2466519929096103 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.651699 0.565E-05 0.004580 0.931E-04 0.000059 0.372E-06 2.2014 + 2227 -14.651706 0.126E-06 0.004747 0.232E-05 0.000059 0.703E-08 3.2053 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.956768 GB ] [ VIRT MEM : 5.766502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.715180 s ] [ CPU TIME: 11265.807974 s ] <<<<< .. + +* Number of generators 20841 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 2.956768 GB ] [ VIRT MEM : 5.766502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 413.737939 s ] [ CPU TIME: 11266.442610 s ] <<<<< .. + +* Number of selectors 20841 +* pt2_n_tasks_max 3 +* Number of tasks 20937 +* Number of fragmented tasks 48 +* Number of threads for PT2 28 +* Memory (Gb) 0.2599196064099669 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457775 0.531E-04 0.005884 0.995E-03 0.000056 0.278E-05 2.0620 + 81 -14.457784 0.200E-05 0.005999 0.339E-04 0.000056 0.119E-06 3.2633 + 275 -14.457782 0.423E-06 0.005970 0.752E-05 0.000056 0.243E-07 4.5856 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.946022 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 418.618486 s ] [ CPU TIME: 11397.377627 s ] <<<<< .. + +* Number of generators 20914 +* Number of comb teeth 11 + +.. >>>>> [ RES MEM : 2.946022 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 418.640673 s ] [ CPU TIME: 11397.991117 s ] <<<<< .. + +* Number of selectors 20914 +* pt2_n_tasks_max 3 +* Number of tasks 21020 +* Number of fragmented tasks 53 +* Number of threads for PT2 28 +* Memory (Gb) 0.2599907173961401 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457917 0.844E-04 0.008727 0.189E-02 0.000067 0.354E-05 2.1323 + 87 -14.457780 0.165E-05 0.006207 0.279E-04 0.000059 0.984E-07 3.1554 + 251 -14.457782 0.195E-06 0.006228 0.364E-05 0.000059 0.107E-07 4.5453 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.996162 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.833099 s ] [ CPU TIME: 11540.579513 s ] <<<<< .. + +* Number of generators 20643 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 2.996162 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 423.855673 s ] [ CPU TIME: 11541.205857 s ] <<<<< .. + +* Number of selectors 20643 +* pt2_n_tasks_max 3 +* Number of tasks 20757 +* Number of fragmented tasks 57 +* Number of threads for PT2 28 +* Memory (Gb) 0.2597268917039037 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457760 0.469E-04 0.006650 0.785E-03 0.000067 0.281E-05 1.9843 + 69 -14.457790 0.169E-05 0.007194 0.287E-04 0.000069 0.101E-06 3.2957 + 314 -14.457790 0.349E-06 0.007206 0.616E-05 0.000069 0.201E-07 4.3769 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.005348 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.039842 s ] [ CPU TIME: 11684.067453 s ] <<<<< .. + +* Number of generators 7505 +* Number of comb teeth 4 + +.. >>>>> [ RES MEM : 3.005348 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 429.068043 s ] [ CPU TIME: 11684.828820 s ] <<<<< .. + +* Number of selectors 7505 +* pt2_n_tasks_max 1 +* Number of tasks 7505 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.2463677575811744 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.402599 0.253E-04 0.004345 0.487E-03 0.000034 0.133E-05 2.0604 + 2160 -14.402589 0.901E-07 0.004121 0.153E-05 0.000034 0.541E-08 3.0793 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.005638 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 432.385644 s ] [ CPU TIME: 11768.569186 s ] <<<<< .. + +* Number of generators 8294 +* Number of comb teeth 6 + +.. >>>>> [ RES MEM : 3.005638 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 432.413714 s ] [ CPU TIME: 11769.327062 s ] <<<<< .. + +* Number of selectors 8294 +* pt2_n_tasks_max 1 +* Number of tasks 8294 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.2471357560902834 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390321 0.493E-04 0.008034 0.895E-03 0.000093 0.273E-05 2.3623 + 1671 -14.390289 0.104E-06 0.007552 0.188E-05 0.000091 0.603E-08 3.3758 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.005901 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.033301 s ] [ CPU TIME: 11864.877963 s ] <<<<< .. + +* Number of generators 8346 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 3.005901 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.052558 s ] [ CPU TIME: 11865.411470 s ] <<<<< .. + +* Number of selectors 8346 +* pt2_n_tasks_max 1 +* Number of tasks 8346 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.2471863978356123 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390264 0.756E-04 0.007426 0.115E-02 0.000097 0.509E-05 2.2202 + 1492 -14.390299 0.734E-07 0.008138 0.144E-05 0.000098 0.401E-08 3.2309 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.005939 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 439.504897 s ] [ CPU TIME: 11957.387132 s ] <<<<< .. + +* Number of generators 8150 +* Number of comb teeth 6 + +.. >>>>> [ RES MEM : 3.005939 GB ] [ VIRT MEM : 5.782619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 439.524864 s ] [ CPU TIME: 11957.940345 s ] <<<<< .. + +* Number of selectors 8150 +* pt2_n_tasks_max 1 +* Number of tasks 8150 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.2469955999404192 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390930 0.852E-04 0.106031 0.179E-02 0.001199 0.417E-05 2.2321 + 1834 -14.390941 0.104E-06 0.105879 0.174E-05 0.001200 0.645E-08 3.2322 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.001129 GB ] [ VIRT MEM : 5.777744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 443.064063 s ] [ CPU TIME: 12051.634089 s ] <<<<< .. + +* Number of generators 22820 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 3.001129 GB ] [ VIRT MEM : 5.777744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 443.098796 s ] [ CPU TIME: 12052.571765 s ] <<<<< .. + +* Number of selectors 22820 +* pt2_n_tasks_max 3 +* Number of tasks 22934 +* Number of fragmented tasks 57 +* Number of threads for PT2 28 +* Memory (Gb) 0.2618457801640034 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.377007 0.273E-04 0.004784 0.499E-03 0.000035 0.148E-05 2.4026 + 66 -14.376985 0.204E-05 0.004512 0.346E-04 0.000034 0.126E-06 3.4111 + 228 -14.376986 0.516E-06 0.004516 0.879E-05 0.000034 0.307E-07 4.4337 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.001102 GB ] [ VIRT MEM : 5.777744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.149502 s ] [ CPU TIME: 12192.628534 s ] <<<<< .. + +* Number of generators 22846 +* Number of comb teeth 10 + +.. >>>>> [ RES MEM : 3.001102 GB ] [ VIRT MEM : 5.777744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.171748 s ] [ CPU TIME: 12193.245824 s ] <<<<< .. + +* Number of selectors 22846 +* pt2_n_tasks_max 3 +* Number of tasks 22972 +* Number of fragmented tasks 63 +* Number of threads for PT2 28 +* Memory (Gb) 0.2618711159378290 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.376999 0.502E-04 0.005412 0.882E-03 0.000039 0.291E-05 2.7959 + 110 -14.376985 0.101E-05 0.005156 0.181E-04 0.000038 0.587E-07 3.7959 + 266 -14.376985 0.176E-06 0.005155 0.308E-05 0.000038 0.102E-07 4.8043 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.916810263755660E-005 0.000000000000000E+000 4.772203275527655E-011 + 6.522245605164610E-007 1.753897180441862E-005 9.487726226491650E-008 + 1.157142741538144E-006 1.096459118911301E-006 -1.259036978696395E-010 + 3.041989852465741E-011 + 0.000000000000000E+000 5.633442778836738E-005 -4.958222929659205E-007 + 2.297298568795446E-007 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 -1.464743891180848E-005 + 1.034955220805292E-005 + 4.772203275527655E-011 -4.958222929659205E-007 5.927937469577827E-005 + 4.554515195671665E-007 -8.984157213956215E-012 -1.171171601967323E-011 + -1.034260034008385E-011 -5.886278329098692E-011 -1.139238442377843E-005 + -1.549029586835499E-005 + 6.522245605164610E-007 2.297298568795446E-007 4.554515195671665E-007 + 6.914968219044718E-005 4.697986550036511E-009 -7.320927569622615E-010 + 2.941392306169119E-010 3.201821367009031E-010 -3.972370250756002E-007 + 2.375609442635580E-006 + 1.753897180441862E-005 0.000000000000000E+000 -8.984157213956215E-012 + 4.697986550036511E-009 3.360697215362447E-005 2.339469699282273E-007 + 5.155083508088739E-007 6.563800439334161E-007 1.423860162194357E-013 + -8.857879006849339E-012 + 9.487726226491650E-008 0.000000000000000E+000 -1.171171601967323E-011 + -7.320927569622615E-010 2.339469699282273E-007 9.090806862710310E-005 + -1.671110864693928E-006 -9.542737616984574E-006 1.158300724107289E-011 + 1.223564126266284E-011 + 1.157142741538144E-006 0.000000000000000E+000 -1.034260034008385E-011 + 2.941392306169119E-010 5.155083508088739E-007 -1.671110864693928E-006 + 9.833797669833903E-005 -5.938528087460957E-006 5.188510430233593E-012 + 2.679566842817710E-011 + 1.096459118911301E-006 0.000000000000000E+000 -5.886278329098692E-011 + 3.201821367009031E-010 6.563800439334161E-007 -9.542737616984574E-006 + -5.938528087460957E-006 1.200258544798579E-003 -3.369068817530481E-010 + -2.814671166509476E-010 + -1.259036978696395E-010 -1.464743891180848E-005 -1.139238442377843E-005 + -3.972370250756002E-007 1.423860162194357E-013 1.158300724107289E-011 + 5.188510430233593E-012 -3.369068817530481E-010 3.388478080393592E-005 + -1.942105931358808E-010 + 3.041989852465741E-011 1.034955220805292E-005 -1.549029586835499E-005 + 2.375609442635580E-006 -8.857879006849339E-012 1.223564126266284E-011 + 2.679566842817710E-011 -2.814671166509476E-010 -1.942105931358808E-010 + 3.786360173829417E-005 + ------- + +.. >>>>> [ RES MEM : 3.010036 GB ] [ VIRT MEM : 5.786865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.536487 s ] [ CPU TIME: 12341.713168 s ] <<<<< .. + +* Number of generators 32504 +* Number of comb teeth 18 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.224421 3.254966 2.159546 + 1.868435 2.172383 1.964335 2.621599 4.828399 + 5.285227 + +.. >>>>> [ RES MEM : 3.010036 GB ] [ VIRT MEM : 5.786865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.560012 s ] [ CPU TIME: 12342.319690 s ] <<<<< .. + +* Number of selectors 32504 +* pt2_n_tasks_max 4 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.224421 3.254966 2.159546 + 1.868435 2.172383 1.964335 2.621599 4.828399 + 5.285227 +* Correlation ratio 0.9942249999699193 + +Summary at N_det = 33185 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.65125104 -14.45726735 -14.45724323 -14.45716703 -14.40225217 -14.38959150 -14.38954006 -14.38231245 -14.37663077 -14.37658151 +# Excit. (au) 0.00000000 0.19398369 0.19400780 0.19408401 0.24899887 0.26165954 0.26171098 0.26893859 0.27462027 0.27466952 +# Excit. (eV) 0.00000000 5.27856707 5.27922328 5.28129686 6.77560692 7.12012153 7.12152122 7.31819459 7.47280101 7.47414135 +# PT2 -0.00045519 0.00000012 -0.00051467 0.00000033 -0.00053847 0.00000020 -0.00062300 0.00000031 -0.00033682 0.00000008 -0.00069768 0.00000010 -0.00075923 0.00000008 -0.00862860 0.00000010 -0.00035541 0.00000060 -0.00040322 0.00000015 +# rPT2 -0.00045516 0.00000012 -0.00051464 0.00000033 -0.00053843 0.00000020 -0.00062296 0.00000031 -0.00033681 0.00000008 -0.00069761 0.00000010 -0.00075916 0.00000008 -0.00861825 0.00000010 -0.00035540 0.00000060 -0.00040321 0.00000015 +# +# E+PT2 -14.65170623 0.00000012 -14.45778202 0.00000033 -14.45778170 0.00000020 -14.45779004 0.00000031 -14.40258899 0.00000008 -14.39028917 0.00000010 -14.39029929 0.00000008 -14.39094105 0.00000010 -14.37698618 0.00000060 -14.37698474 0.00000015 +# E+rPT2 -14.65170620 0.00000012 -14.45778199 0.00000033 -14.45778167 0.00000020 -14.45778999 0.00000031 -14.40258898 0.00000008 -14.39028911 0.00000010 -14.39029922 0.00000008 -14.39093070 0.00000010 -14.37698617 0.00000060 -14.37698472 0.00000015 +# Excit. (au) 0.00000000 0.00000017 0.19392421 0.00000035 0.19392453 0.00000024 0.19391619 0.00000033 0.24911724 0.00000015 0.26141705 0.00000016 0.26140694 0.00000014 0.26076518 0.00000016 0.27472004 0.00000062 0.27472149 0.00000019 +# Excit. (eV) 0.00000000 0.00000471 5.27694857 0.00000964 5.27695723 0.00000648 5.27673042 0.00000905 6.77882797 0.00000405 7.11352314 0.00000437 7.11324783 0.00000391 7.09578479 0.00000434 7.47551611 0.00001679 7.47555548 0.00000521 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 33185 + N_states = 10 + N_sop = 8352 + + * State 1 + < S^2 > = 3.230149847060883E-017 + E = -14.6512510375153 + Variance = 4.747507632642692E-003 +/- 2.256039480500083E-006 + PT norm = 7.692080514240383E-003 +/- 4.451933784201371E-007 + PT2 = -4.551906321368107E-004 +/- 1.222947721018745E-007 + rPT2 = -4.551637009642351E-004 +/- 1.222875365803588E-007 + E+PT2 = -14.6517062281475 +/- 1.222947721018745E-007 + E+rPT2 = -14.6517062012163 +/- 1.222875365803588E-007 + + * State 2 + < S^2 > = 1.040758724570598E-013 + E = -14.4572673495906 + Variance = 5.971324865172952E-003 +/- 5.881603560977518E-006 + PT norm = 7.505626408792765E-003 +/- 1.276126880755592E-006 + PT2 = -5.146695992369971E-004 +/- 3.323288265134939E-007 + rPT2 = -5.146406072528708E-004 +/- 3.323101060138233E-007 + E+PT2 = -14.4577820191898 +/- 3.323288265134939E-007 + E+rPT2 = -14.4577819901979 +/- 3.323101060138233E-007 + + * State 3 + < S^2 > = 5.983458011155334E-012 + E = -14.4572432344117 + Variance = 6.231174506527870E-003 +/- 3.670767558616662E-006 + PT norm = 7.699310014266101E-003 +/- 7.522849356127455E-007 + PT2 = -5.384662953756855E-004 +/- 2.044374172690985E-007 + rPT2 = -5.384343773224831E-004 +/- 2.044252990651979E-007 + E+PT2 = -14.4577817007071 +/- 2.044374172690985E-007 + E+rPT2 = -14.4577816687890 +/- 2.044252990651979E-007 + + * State 4 + < S^2 > = 1.022321271757787E-010 + E = -14.4571670318663 + Variance = 7.207276542121099E-003 +/- 5.473157308842709E-006 + PT norm = 8.315628791044439E-003 +/- 1.067478683894526E-006 + PT2 = -6.230042444664093E-004 +/- 3.093302805433098E-007 + rPT2 = -6.229611668997011E-004 +/- 3.093088919317341E-007 + E+PT2 = -14.4577900361107 +/- 3.093302805433098E-007 + E+rPT2 = -14.4577899930332 +/- 3.093088919317341E-007 + + * State 5 + < S^2 > = 4.398739912203969E-013 + E = -14.4022521708768 + Variance = 4.121078835165374E-003 +/- 1.438996762668768E-006 + PT norm = 5.797152072666756E-003 +/- 4.402824150416621E-007 + PT2 = -3.368192383150957E-004 +/- 8.499208665114535E-008 + rPT2 = -3.368079192207333E-004 +/- 8.498923042044525E-008 + E+PT2 = -14.4025889901151 +/- 8.499208665114535E-008 + E+rPT2 = -14.4025889787960 +/- 8.498923042044525E-008 + + * State 6 + < S^2 > = 4.243380269535664E-014 + E = -14.3895914973997 + Variance = 7.552886532364939E-003 +/- 1.860368670180442E-006 + PT norm = 9.534572283385506E-003 +/- 3.184257737090722E-007 + PT2 = -6.976770220531286E-004 +/- 1.039792967795768E-007 + rPT2 = -6.976136033478002E-004 +/- 1.039698450817650E-007 + E+PT2 = -14.3902891744218 +/- 1.039792967795768E-007 + E+rPT2 = -14.3902891110031 +/- 1.039698450817650E-007 + + * State 7 + < S^2 > = 1.009847679308647E-013 + E = -14.3895400597652 + Variance = 8.138808426608682E-003 +/- 1.508606345757974E-006 + PT norm = 9.916550645175925E-003 +/- 2.034178745664922E-007 + PT2 = -7.592321882120081E-004 +/- 7.551183628302495E-008 + rPT2 = -7.591575341961000E-004 +/- 7.550441133198277E-008 + E+PT2 = -14.3902992919535 +/- 7.551183628302495E-008 + E+rPT2 = -14.3902992172994 +/- 7.550441133198277E-008 + + * State 8 + < S^2 > = 4.309572430124964E-012 + E = -14.3823124494342 + Variance = 0.105878998023926 +/- 1.712361731141236E-006 + PT norm = 3.464474772311929E-002 +/- 9.169084024582462E-008 + PT2 = -8.628596838524001E-003 +/- 1.025018064329443E-007 + rPT2 = -8.618252707071105E-003 +/- 1.023789252531019E-007 + E+PT2 = -14.3909410462727 +/- 1.025018064329443E-007 + E+rPT2 = -14.3909307021412 +/- 1.023789252531019E-007 + + * State 9 + < S^2 > = 5.536726004369468E-012 + E = -14.3766307704729 + Variance = 4.527786501110546E-003 +/- 1.170272655303905E-005 + PT norm = 5.821063545773737E-003 +/- 2.822904978535236E-006 + PT2 = -3.554127472195178E-004 +/- 6.046512731164669E-007 + rPT2 = -3.554007045445467E-004 +/- 6.046307853348386E-007 + E+PT2 = -14.3769861832201 +/- 6.046512731164669E-007 + E+rPT2 = -14.3769861711775 +/- 6.046307853348386E-007 + + * State 10 + < S^2 > = 1.963601172627069E-012 + E = -14.3765815139309 + Variance = 5.153954721671756E-003 +/- 2.556847003311023E-006 + PT norm = 6.153340697401223E-003 +/- 7.017953185037963E-007 + PT2 = -4.032225372133160E-004 +/- 1.471903277004754E-007 + rPT2 = -4.032072703338141E-004 +/- 1.471847547555394E-007 + E+PT2 = -14.3769847364681 +/- 1.471903277004754E-007 + E+rPT2 = -14.3769847212012 +/- 1.471847547555394E-007 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.193983687924716 5.27856707406315 + Delta E = 0.194007803103641 5.27922328176197 + Delta E = 0.194084005649058 5.28129685945039 + Delta E = 0.248998866638503 6.77560692333647 + Delta E = 0.261659540115613 7.12012153106817 + Delta E = 0.261710977750084 7.12152122094208 + Delta E = 0.268938588081157 7.31819459242972 + Delta E = 0.274620267042412 7.47280101223299 + Delta E = 0.274669523584423 7.47414135153484 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.193924208957615 5.27694856829756 + Delta E = 0.193924527440402 5.27695723465900 + Delta E = 0.193916192036728 5.27673041668346 + Delta E = 0.249117238032325 6.77882797428473 + Delta E = 0.261417053725696 7.11352313773203 + Delta E = 0.261406936194009 7.11324782556426 + Delta E = 0.260765181874770 7.09578479423718 + Delta E = 0.274720044927329 7.47551610783550 + Delta E = 0.274721491679346 7.47555547597849 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.193924211018427 5.27694862437513 + Delta E = 0.193924532427283 5.27695737035900 + Delta E = 0.193916208183123 5.27673085604942 + Delta E = 0.249117222420247 6.77882754945829 + Delta E = 0.261417090213229 7.11352413060877 + Delta E = 0.261406983916853 7.11324912416950 + Delta E = 0.260775499075051 7.09606553966625 + Delta E = 0.274720030038832 7.47551570269870 + Delta E = 0.274721480015054 7.47555515857680 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.6586747745240 + Vee = 4.39774978580462 + Vecp = 0.000000000000000E+000 + T = 14.6096739512040 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0577409824945 + Vee = 4.18386752103991 + Vecp = 0.000000000000000E+000 + T = 14.4166061118639 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0576185789098 + Vee = 4.18386276158897 + Vecp = 0.000000000000000E+000 + T = 14.4165125829091 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0569496066854 + Vee = 4.18364616182257 + Vecp = 0.000000000000000E+000 + T = 14.4161364129965 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4988078593653 + Vee = 3.72929931581158 + Vecp = 0.000000000000000E+000 + T = 14.3672563726769 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8370544354658 + Vee = 4.08751537277188 + Vecp = 0.000000000000000E+000 + T = 14.3599475652942 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8367770896634 + Vee = 4.08788203134821 + Vecp = 0.000000000000000E+000 + T = 14.3593549985499 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8161834045329 + Vee = 4.08514334879234 + Vecp = 0.000000000000000E+000 + T = 14.3487276063064 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3915794178362 + Vee = 3.68200227072477 + Vecp = 0.000000000000000E+000 + T = 14.3329463766385 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3921667925945 + Vee = 3.68257383489599 + Vecp = 0.000000000000000E+000 + T = 14.3330114437676 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0009 -14.65168006 + -0.0023 -14.65164020 + -0.0043 -14.65166464 + -0.0073 -14.65165790 + -0.0158 -14.65156713 + -0.0001 -14.63247747 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0011 -14.45775226 0.19392781 5.27704643 + -0.0025 -14.45773813 0.19390206 5.27634599 + -0.0046 -14.45772056 0.19394408 5.27748937 + -0.0084 -14.45766295 0.19399495 5.27887363 + -0.0157 -14.45748317 0.19408396 5.28129557 + -0.0750 -14.45772251 0.17475496 4.75532648 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0012 -14.45774573 0.19393433 5.27722408 + -0.0026 -14.45774119 0.19389901 5.27626286 + -0.0050 -14.45770853 0.19395611 5.27781665 + -0.0088 -14.45765770 0.19400020 5.27901649 + -0.0136 -14.45780402 0.19376311 5.27256495 + -0.0707 -14.45772690 0.17475056 4.75520690 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0013 -14.45775572 0.19392435 5.27695230 + -0.0028 -14.45773492 0.19390528 5.27643336 + -0.0050 -14.45772512 0.19393952 5.27736516 + -0.0096 -14.45766718 0.19399072 5.27875846 + -0.0142 -14.45775725 0.19380988 5.27383761 + -0.0762 -14.45736593 0.17511153 4.76502943 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0007 -14.40258476 0.24909530 6.77823104 + -0.0014 -14.40258268 0.24905752 6.77720288 + -0.0034 -14.40254836 0.24911628 6.77880188 + -0.0061 -14.40260289 0.24905501 6.77713467 + -0.0108 -14.40263246 0.24893467 6.77385996 + -0.0517 -14.40208367 0.23039380 6.26933700 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0014 -14.39024841 0.26143166 7.11392049 + -0.0030 -14.39026868 0.26137152 7.11228400 + -0.0053 -14.39028509 0.26137955 7.11250258 + -0.0075 -14.39035062 0.26130728 7.11053602 + -0.0110 -14.39347855 0.25808858 7.02295066 + -0.0436 -14.38999004 0.24248743 6.59842162 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0015 -14.39027574 0.26140432 7.11317663 + -0.0034 -14.39026530 0.26137489 7.11237588 + -0.0059 -14.39029451 0.26137012 7.11224613 + -0.0079 -14.39035099 0.26130692 7.11052612 + -0.0111 -14.39357169 0.25799544 7.02041618 + -0.0516 -14.38888419 0.24359328 6.62851329 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0011 -14.37490783 0.27677223 7.53135903 + -0.0023 -14.37365767 0.27798253 7.56429291 + -0.0042 -14.37245826 0.27920637 7.59759540 + -0.0073 -14.37341793 0.27823997 7.57129825 + -0.0119 -14.37685720 0.27470993 7.47524088 + -0.0500 -14.37848110 0.25399636 6.91159580 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0012 -14.37699095 0.27468912 7.47467446 + -0.0024 -14.37699493 0.27464527 7.47348137 + -0.0042 -14.37703828 0.27462636 7.47296683 + -0.0072 -14.37707628 0.27458162 7.47174933 + -0.0314 -14.37525538 0.27631176 7.51882879 + -0.0060 -14.36139313 0.27108434 7.37658344 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0012 -14.37698925 0.27469081 7.47472059 + -0.0025 -14.37699541 0.27464479 7.47346833 + -0.0045 -14.37701978 0.27464485 7.47347006 + -0.0073 -14.37709023 0.27456767 7.47136984 + -0.0369 -14.37537620 0.27619093 7.51554090 + -0.0200 -14.37134639 0.26113108 7.10574132 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1662 +* Number of unique beta determinants 1662 + +.. >>>>> [ RES MEM : 2.876705 GB ] [ VIRT MEM : 5.650497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 456.292793 s ] [ CPU TIME: 12418.722177 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 66500 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.9471286348998547 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.4572324828 0.000003 0.431E-04 -14.4572186585 0.000002 0.427E-04 -14.4571178476 0.000004 0.499E-04 -14.3884917916 0.001139 0.472E-02 -14.3805305868 0.003947 0.173E+00 -14.3759012603 0.000066 0.159E-03 -14.3756977383 0.000082 0.143E-03 -14.3690196224 0.019182 0.748E+01 -14.3326052812 0.065538 0.117E+02 -14.2492541990 0.000628 0.110E+01 + 1 -14.5761954574 0.032184 0.942E+01 -14.4575558892 0.000000 0.143E-04 -14.4575397575 0.000000 0.125E-04 -14.4574985807 0.000000 0.632E-05 -14.3899138596 0.000115 0.438E-02 -14.3888021014 0.001480 0.235E+00 -14.3864741706 0.033017 0.560E+01 -14.3773470508 0.003940 0.455E+00 -14.3767612966 0.000010 0.779E-03 -14.3767586442 0.000006 0.332E-03 + 2 -14.6422933407 0.002030 0.491E-02 -14.4575683395 0.000000 0.507E-05 -14.4575525817 0.000000 0.368E-05 -14.4575149303 0.000000 0.972E-06 -14.3999320863 0.000834 0.363E-01 -14.3899895536 0.000035 0.360E-03 -14.3897417960 0.000167 0.201E-02 -14.3885310744 0.000734 0.195E-01 -14.3827328679 0.005554 0.510E+00 -14.3812469946 0.003977 0.299E+00 + 3 -14.6501115573 0.000281 0.347E-03 -14.4575707087 0.000000 0.308E-06 -14.4575553080 0.000000 0.331E-06 -14.4575180948 0.000000 0.264E-06 -14.4019633982 0.000105 0.464E-02 -14.3900260004 0.000010 0.407E-04 -14.3899619805 0.000021 0.280E-03 -14.3897532571 0.000124 0.239E-02 -14.3871580164 0.000779 0.559E-01 -14.3839704451 0.000215 0.114E-01 + 4 -14.6511601357 0.000079 0.629E-04 -14.4575714430 0.000000 0.107E-06 -14.4575561120 0.000000 0.755E-07 -14.4575190633 0.000000 0.890E-07 -14.4022948860 0.000024 0.117E-03 -14.3900338664 0.000004 0.200E-05 -14.3900038083 0.000006 0.176E-04 -14.3899619979 0.000018 0.900E-04 -14.3880183378 0.000142 0.198E-02 -14.3843578304 0.000056 0.812E-04 + 5 -14.6513797636 0.000032 0.194E-04 -14.4575716871 0.000000 0.254E-07 -14.4575563481 0.000000 0.249E-07 -14.4575193600 0.000000 0.343E-07 -14.4023848624 0.000012 0.634E-04 -14.3900380268 0.000002 0.268E-05 -14.3900199679 0.000003 0.146E-04 -14.3900046654 0.000007 0.126E-04 -14.3882319421 0.000063 0.402E-03 -14.3845145255 0.000036 0.282E-03 + 6 -14.6514695667 0.000013 0.838E-05 -14.4575717861 0.000000 0.115E-07 -14.4575564497 0.000000 0.908E-08 -14.4575194861 0.000000 0.126E-07 -14.4024305924 0.000007 0.131E-04 -14.3900418923 0.000001 0.679E-05 -14.3900268159 0.000002 0.155E-04 -14.3900183877 0.000003 0.584E-05 -14.3883344991 0.000029 0.120E-03 -14.3845972626 0.000023 0.141E-03 + 7 -14.6515112505 0.000004 0.336E-05 -14.4575718256 0.000000 0.343E-08 -14.4575564893 0.000000 0.353E-08 -14.4575195319 0.000000 0.530E-08 -14.4024517472 0.000005 0.137E-04 -14.3900445439 0.000001 0.881E-06 -14.3900291888 0.000001 0.176E-05 -14.3900244680 0.000001 0.443E-05 -14.3883864001 0.000013 0.275E-04 -14.3846324798 0.000014 0.823E-04 + 8 -14.6515285001 0.000002 0.156E-05 -14.4575718387 0.000000 0.288E-08 -14.4575565036 0.000000 0.184E-08 -14.4575195477 0.000000 0.157E-08 -14.4024604860 0.000003 0.368E-05 -14.3900461180 0.000000 0.187E-05 -14.3900303223 0.000001 0.201E-05 -14.3900269039 0.000001 0.105E-05 -14.3884069199 0.000006 0.494E-04 -14.3846474889 0.000009 0.189E-04 + 9 -14.6515374855 0.000001 0.985E-06 -14.4575718441 0.000000 0.399E-09 -14.4575565093 0.000000 0.373E-09 -14.4575195540 0.000000 0.390E-09 -14.4024651909 0.000002 0.108E-05 -14.3900470510 0.000000 0.103E-05 -14.3900309818 0.000000 0.124E-05 -14.3900280230 0.000000 0.335E-06 -14.3884161775 0.000003 0.887E-05 -14.3846558998 0.000006 0.280E-05 + 10 -14.6515439315 0.000001 0.669E-06 -14.4575718457 0.000000 0.166E-09 -14.4575565109 0.000000 0.218E-09 -14.4575195557 0.000000 0.226E-09 -14.4024681931 0.000002 0.847E-06 -14.3900475317 0.000000 0.160E-06 -14.3900312921 0.000000 0.952E-07 -14.3900285694 0.000000 0.203E-06 -14.3884214653 0.000002 0.161E-04 -14.3846604787 0.000005 0.416E-05 + 11 -14.6515477920 0.000000 0.326E-06 -14.4575718465 0.000000 0.850E-10 -14.4575565115 0.000000 0.577E-10 -14.4575195566 0.000000 0.907E-10 -14.4024695475 0.000001 0.703E-06 -14.3900477291 0.000000 0.313E-07 -14.3900314171 0.000000 0.161E-07 -14.3900288085 0.000000 0.674E-07 -14.3884240167 0.000001 0.124E-05 -14.3846625825 0.000004 0.116E-05 + 12 -14.6515493063 0.000000 0.100E-06 -14.4575718468 0.000000 0.629E-10 -14.4575565117 0.000000 0.354E-10 -14.4575195570 0.000000 0.419E-10 -14.4024701044 0.000001 0.132E-06 -14.3900478151 0.000000 0.483E-07 -14.3900314645 0.000000 0.881E-08 -14.3900289027 0.000000 0.498E-07 -14.3884251696 0.000000 0.929E-06 -14.3846634154 0.000003 0.954E-06 + 13 -14.6515497743 0.000000 0.328E-07 -14.4575718470 0.000000 0.211E-10 -14.4575565118 0.000000 0.746E-11 -14.4575195572 0.000000 0.249E-10 -14.4024703148 0.000001 0.153E-06 -14.3900478477 0.000000 0.209E-07 -14.3900314816 0.000000 0.522E-08 -14.3900289385 0.000000 0.100E-07 -14.3884256682 0.000000 0.194E-06 -14.3846637497 0.000002 0.712E-06 + 14 -14.6515499279 0.000000 0.116E-07 -14.4575718470 0.000000 0.467E-11 -14.4575565118 0.000000 0.218E-11 -14.4575195573 0.000000 0.790E-11 -14.4024704118 0.000000 0.136E-06 -14.3900478586 0.000000 0.828E-08 -14.3900314871 0.000000 0.994E-09 -14.3900289510 0.000000 0.403E-08 -14.3884258781 0.000000 0.379E-06 -14.3846638694 0.000001 0.669E-06 + 1 -14.6515499706 0.000000 0.545E-08 -14.4575718470 0.000000 0.430E-11 -14.4575565119 0.000000 0.187E-11 -14.4575195573 0.000000 0.594E-11 -14.4024704526 0.000000 0.406E-06 -14.3900478614 0.000000 0.189E-07 -14.3900314887 0.000000 0.654E-09 -14.3900289545 0.000000 0.105E-07 -14.3884259386 0.000000 0.343E-06 -14.3846639289 0.000001 0.265E-05 + 2 -14.6515499990 0.000000 0.302E-08 -14.4575718470 0.000000 0.414E-11 -14.4575565119 0.000000 0.536E-11 -14.4575195573 0.000000 0.345E-11 -14.4024704833 0.000000 0.258E-06 -14.3900478630 0.000000 0.131E-07 -14.3900314896 0.000000 0.113E-07 -14.3900289567 0.000000 0.231E-07 -14.3884259726 0.000000 0.511E-06 -14.3846639595 0.000001 0.846E-06 + 3 -14.6515500135 0.000000 0.133E-08 -14.4575718470 0.000000 0.123E-11 -14.4575565119 0.000000 0.100E-11 -14.4575195573 0.000000 0.203E-11 -14.4024705044 0.000000 0.190E-06 -14.3900478637 0.000000 0.709E-08 -14.3900314901 0.000000 0.995E-08 -14.3900289578 0.000000 0.110E-07 -14.3884259882 0.000000 0.173E-06 -14.3846639734 0.000001 0.271E-06 + 4 -14.6515500194 0.000000 0.529E-09 -14.4575718470 0.000000 0.389E-12 -14.4575565119 0.000000 0.167E-12 -14.4575195573 0.000000 0.438E-12 -14.4024705173 0.000000 0.574E-07 -14.3900478641 0.000000 0.172E-08 -14.3900314904 0.000000 0.836E-09 -14.3900289585 0.000000 0.183E-08 -14.3884259981 0.000000 0.859E-07 -14.3846639817 0.000000 0.346E-06 + 5 -14.6515500216 0.000000 0.208E-09 -14.4575718470 0.000000 0.152E-12 -14.4575565119 0.000000 0.707E-13 -14.4575195573 0.000000 0.215E-12 -14.4024705247 0.000000 0.182E-07 -14.3900478643 0.000000 0.457E-09 -14.3900314906 0.000000 0.601E-09 -14.3900289588 0.000000 0.838E-09 -14.3884260029 0.000000 0.391E-07 -14.3846639878 0.000000 0.917E-07 + 6 -14.6515500225 0.000000 0.901E-10 -14.4575718470 0.000000 0.803E-13 -14.4575565119 0.000000 0.456E-13 -14.4575195573 0.000000 0.161E-12 -14.4024705296 0.000000 0.814E-08 -14.3900478644 0.000000 0.298E-09 -14.3900314906 0.000000 0.116E-09 -14.3900289590 0.000000 0.165E-09 -14.3884260055 0.000000 0.887E-08 -14.3846639947 0.000000 0.122E-07 + 7 -14.6515500228 0.000000 0.276E-10 -14.4575718470 0.000000 0.529E-13 -14.4575565119 0.000000 0.213E-13 -14.4575195573 -0.000000 0.587E-13 -14.4024705334 0.000000 0.332E-08 -14.3900478645 0.000000 0.465E-09 -14.3900314907 0.000000 0.243E-09 -14.3900289591 0.000000 0.327E-09 -14.3884260072 0.000000 0.760E-08 -14.3846640024 0.000000 0.438E-07 + 8 -14.6515500230 0.000000 0.985E-11 -14.4575718470 0.000000 0.147E-13 -14.4575565119 0.000000 0.930E-14 -14.4575195573 -0.000000 0.204E-13 -14.4024705362 0.000000 0.156E-08 -14.3900478646 0.000000 0.933E-10 -14.3900314907 0.000000 0.103E-09 -14.3900289592 0.000000 0.216E-09 -14.3884260082 0.000000 0.242E-08 -14.3846640088 0.000000 0.632E-08 + 9 -14.6515500230 -0.000000 0.350E-11 -14.4575718470 0.000000 0.679E-14 -14.4575565119 0.000000 0.602E-14 -14.4575195573 -0.000000 0.172E-13 -14.4024705378 0.000000 0.124E-08 -14.3900478646 0.000000 0.569E-10 -14.3900314908 0.000000 0.245E-10 -14.3900289592 0.000000 0.281E-10 -14.3884260087 0.000000 0.117E-08 -14.3846640125 0.000000 0.179E-08 + 10 -14.6515500230 -0.000000 0.109E-11 -14.4575718470 0.000000 0.276E-14 -14.4575565119 0.000000 0.590E-14 -14.4575195573 -0.000000 0.667E-14 -14.4024705384 0.000000 0.747E-09 -14.3900478646 0.000000 0.661E-10 -14.3900314908 0.000000 0.142E-10 -14.3900289592 0.000000 0.675E-11 -14.3884260090 0.000000 0.670E-09 -14.3846640142 0.000000 0.323E-08 + 11 -14.6515500230 -0.000000 0.320E-12 -14.4575718470 0.000000 0.131E-14 -14.4575565119 0.000000 0.983E-15 -14.4575195573 -0.000000 0.277E-14 -14.4024705387 0.000000 0.211E-09 -14.3900478647 0.000000 0.238E-10 -14.3900314908 0.000000 0.201E-10 -14.3900289592 0.000000 0.267E-10 -14.3884260092 0.000000 0.111E-08 -14.3846640150 0.000000 0.164E-08 + 12 -14.6515500230 -0.000000 0.109E-12 -14.4575718470 0.000000 0.456E-15 -14.4575565119 0.000000 0.698E-15 -14.4575195573 -0.000000 0.138E-14 -14.4024705389 0.000000 0.785E-10 -14.3900478647 0.000000 0.784E-11 -14.3900314908 0.000000 0.989E-11 -14.3900289592 -0.000000 0.133E-10 -14.3884260092 0.000000 0.166E-09 -14.3846640154 0.000000 0.255E-09 + 13 -14.6515500230 -0.000000 0.332E-13 -14.4575718470 0.000000 0.248E-15 -14.4575565119 0.000000 0.265E-15 -14.4575195573 -0.000000 0.423E-15 -14.4024705389 0.000000 0.521E-10 -14.3900478647 0.000000 0.246E-11 -14.3900314908 0.000000 0.136E-11 -14.3900289592 -0.000000 0.236E-11 -14.3884260093 0.000000 0.455E-10 -14.3846640155 0.000000 0.138E-09 + 14 -14.6515500230 -0.000000 0.128E-13 -14.4575718470 0.000000 0.902E-16 -14.4575565119 0.000000 0.426E-16 -14.4575195573 -0.000000 0.181E-15 -14.4024705389 0.000000 0.109E-09 -14.3900478647 -0.000000 0.525E-12 -14.3900314908 0.000000 0.103E-11 -14.3900289592 -0.000000 0.885E-12 -14.3884260093 0.000000 0.340E-10 -14.3846640156 0.000000 0.153E-09 + 1 -14.6515500230 -0.000000 0.528E-14 -14.4575718470 0.000000 0.421E-16 -14.4575565119 0.000000 0.351E-16 -14.4575195573 -0.000000 0.768E-16 -14.4024705390 0.000000 0.503E-10 -14.3900478647 -0.000000 0.433E-12 -14.3900314908 0.000000 0.522E-12 -14.3900289592 -0.000000 0.540E-12 -14.3884260093 0.000000 0.305E-10 -14.3846640156 0.000000 0.163E-09 + 2 -14.6515500230 -0.000000 0.226E-14 -14.4575718470 0.000000 0.156E-15 -14.4575565119 0.000000 0.675E-16 -14.4575195573 -0.000000 0.469E-15 -14.4024705390 0.000000 0.367E-10 -14.3900478647 -0.000000 0.784E-12 -14.3900314908 0.000000 0.382E-12 -14.3900289592 -0.000000 0.390E-12 -14.3884260093 0.000000 0.226E-10 -14.3846640156 0.000000 0.539E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.757004 GB ] [ VIRT MEM : 6.529919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 582.400975 s ] [ CPU TIME: 15942.341984 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.964394 GB ] [ VIRT MEM : 5.736450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 582.404284 s ] [ CPU TIME: 15942.434721 s ] <<<<< .. + +* Energy of state 1 -14.65155002303008 +* S^2 of state 1 -0.6262050749170601E-11 +* Energy of state 2 -14.45757184704641 +* S^2 of state 2 0.5317652194813647E-13 +* Energy of state 3 -14.45755651186646 +* S^2 of state 3 0.1517840061591737E-13 +* Energy of state 4 -14.45751955730213 +* S^2 of state 4 -0.3099631042980142E-12 +* Energy of state 5 -14.40247053895568 +* S^2 of state 5 0.1097555173749205E-09 +* Energy of state 6 -14.39004786466617 +* S^2 of state 6 -0.1288913345591112E-11 +* Energy of state 7 -14.39003149076719 +* S^2 of state 7 0.5066617003764910E-12 +* Energy of state 8 -14.39002895922108 +* S^2 of state 8 -0.5628372641394353E-11 +* Energy of state 9 -14.38842600929095 +* S^2 of state 9 0.7849192626481520E-11 +* Energy of state 10 -14.38466401563108 +* S^2 of state 10 0.2569626037824316E-10 +* Saved determinants 66500 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.892883 GB ] [ VIRT MEM : 5.665226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 583.928382 s ] [ CPU TIME: 15964.204995 s ] <<<<< .. + +* Number of generators 61621 +* Number of comb teeth 19 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.034331 3.036492 2.077151 + 1.870152 3.228591 2.990104 3.094159 2.577784 + 2.668519 + +.. >>>>> [ RES MEM : 2.892883 GB ] [ VIRT MEM : 5.665226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 583.980368 s ] [ CPU TIME: 15965.603377 s ] <<<<< .. + +* Number of selectors 61621 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -14.65155002303008 +* PT2 Energy denominator -14.45757184704641 +* PT2 Energy denominator -14.45755651186646 +* PT2 Energy denominator -14.45751955730213 +* PT2 Energy denominator -14.40247053895568 +* PT2 Energy denominator -14.39004786466617 +* PT2 Energy denominator -14.39003149076719 +* PT2 Energy denominator -14.39002895922108 +* PT2 Energy denominator -14.38842600929095 +* PT2 Energy denominator -14.38466401563108 + +.. >>>>> [ RES MEM : 3.036694 GB ] [ VIRT MEM : 5.806118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 584.096656 s ] [ CPU TIME: 15968.813602 s ] <<<<< .. + +* Number of generators 19532 +* Number of comb teeth 5 + +.. >>>>> [ RES MEM : 3.036694 GB ] [ VIRT MEM : 5.806118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 584.119709 s ] [ CPU TIME: 15969.453314 s ] <<<<< .. + +* Number of selectors 19532 +* pt2_n_tasks_max 2 +* Number of tasks 19556 +* Number of fragmented tasks 24 +* Number of threads for PT2 28 +* Memory (Gb) 0.3686411441862583 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.651686 0.225E-04 0.001747 0.453E-03 0.000013 0.114E-05 2.3076 + 165 -14.651684 0.593E-06 0.001662 0.113E-04 0.000014 0.319E-07 3.3160 + 532 -14.651683 0.269E-06 0.001653 0.502E-05 0.000014 0.150E-07 4.3773 + 1002 -14.651684 0.220E-06 0.001661 0.412E-05 0.000014 0.122E-07 5.5189 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.092327 GB ] [ VIRT MEM : 5.922966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.072380 s ] [ CPU TIME: 16133.158654 s ] <<<<< .. + +* Number of generators 36605 +* Number of comb teeth 10 + +.. >>>>> [ RES MEM : 3.092327 GB ] [ VIRT MEM : 5.922966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.098705 s ] [ CPU TIME: 16133.837500 s ] <<<<< .. + +* Number of selectors 36605 +* pt2_n_tasks_max 4 +* Number of tasks 36830 +* Number of fragmented tasks 123 +* Number of threads for PT2 28 +* Memory (Gb) 0.3858302397653460 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457741 0.151E-04 0.001996 0.186E-03 0.000017 0.119E-05 2.9148 + 17 -14.457761 0.993E-05 0.002434 0.203E-03 0.000018 0.517E-06 3.9534 + 93 -14.457760 0.195E-05 0.002400 0.337E-04 0.000018 0.114E-06 4.9878 + 125 -14.457760 0.167E-05 0.002399 0.287E-04 0.000018 0.978E-07 6.1346 + 261 -14.457758 0.374E-06 0.002360 0.666E-05 0.000018 0.212E-07 7.5152 + 627 -14.457758 0.252E-06 0.002364 0.450E-05 0.000018 0.143E-07 8.6688 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.118168 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 599.592463 s ] [ CPU TIME: 16395.582401 s ] <<<<< .. + +* Number of generators 36903 +* Number of comb teeth 11 + +.. >>>>> [ RES MEM : 3.118168 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 599.618588 s ] [ CPU TIME: 16396.308396 s ] <<<<< .. + +* Number of selectors 36903 +* pt2_n_tasks_max 4 +* Number of tasks 37152 +* Number of fragmented tasks 137 +* Number of threads for PT2 28 +* Memory (Gb) 0.3861203149333596 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457741 0.211E-05 0.002250 0.533E-04 0.000018 0.237E-06 2.9884 + 19 -14.457750 0.408E-05 0.002429 0.730E-04 0.000019 0.234E-06 4.1534 + 74 -14.457756 0.844E-06 0.002520 0.148E-04 0.000019 0.494E-07 5.3702 + 199 -14.457759 0.107E-05 0.002572 0.185E-04 0.000019 0.630E-07 6.3940 + 233 -14.457760 0.408E-06 0.002591 0.728E-05 0.000019 0.231E-07 7.4635 + 540 -14.457760 0.257E-06 0.002590 0.456E-05 0.000019 0.146E-07 8.5806 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.125187 GB ] [ VIRT MEM : 5.988827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 608.876728 s ] [ CPU TIME: 16651.877816 s ] <<<<< .. + +* Number of generators 36031 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 3.125187 GB ] [ VIRT MEM : 5.988827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 608.903244 s ] [ CPU TIME: 16652.588106 s ] <<<<< .. + +* Number of selectors 36031 +* pt2_n_tasks_max 4 +* Number of tasks 36240 +* Number of fragmented tasks 103 +* Number of threads for PT2 28 +* Memory (Gb) 0.3852715319767595 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457774 0.679E-05 0.003187 0.156E-03 0.000024 0.247E-06 2.7677 + 24 -14.457763 0.474E-05 0.003087 0.819E-04 0.000023 0.280E-06 3.8194 + 84 -14.457764 0.221E-05 0.003094 0.383E-04 0.000023 0.129E-06 4.9327 + 186 -14.457763 0.474E-06 0.003082 0.868E-05 0.000023 0.264E-07 6.1501 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.157009 GB ] [ VIRT MEM : 5.969833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 615.728211 s ] [ CPU TIME: 16841.669177 s ] <<<<< .. + +* Number of generators 18137 +* Number of comb teeth 4 + +.. >>>>> [ RES MEM : 3.157009 GB ] [ VIRT MEM : 5.969833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 615.751041 s ] [ CPU TIME: 16842.302511 s ] <<<<< .. + +* Number of selectors 18137 +* pt2_n_tasks_max 2 +* Number of tasks 18169 +* Number of fragmented tasks 32 +* Number of threads for PT2 28 +* Memory (Gb) 0.3672833516821266 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.402584 0.484E-05 0.001478 0.802E-04 0.000011 0.302E-06 2.0268 + 290 -14.402580 0.278E-06 0.001427 0.480E-05 0.000010 0.164E-07 3.0906 + 760 -14.402580 0.161E-06 0.001425 0.279E-05 0.000010 0.946E-08 4.2740 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.126904 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 620.795911 s ] [ CPU TIME: 16981.148711 s ] <<<<< .. + +* Number of generators 22641 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 3.126904 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 620.821728 s ] [ CPU TIME: 16981.844936 s ] <<<<< .. + +* Number of selectors 22641 +* pt2_n_tasks_max 3 +* Number of tasks 22689 +* Number of fragmented tasks 24 +* Number of threads for PT2 28 +* Memory (Gb) 0.3719530555233359 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390212 0.111E-05 0.001791 0.195E-04 0.000018 0.722E-07 2.2719 + 87 -14.390262 0.111E-05 0.002665 0.193E-04 0.000021 0.664E-07 3.3075 + 247 -14.390261 0.166E-06 0.002652 0.271E-05 0.000021 0.106E-07 4.3798 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.031345 GB ] [ VIRT MEM : 5.910839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 626.157722 s ] [ CPU TIME: 17129.768277 s ] <<<<< .. + +* Number of generators 22885 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 3.031345 GB ] [ VIRT MEM : 5.910839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 626.180746 s ] [ CPU TIME: 17130.384477 s ] <<<<< .. + +* Number of selectors 22885 +* pt2_n_tasks_max 3 +* Number of tasks 22957 +* Number of fragmented tasks 36 +* Number of threads for PT2 28 +* Memory (Gb) 0.3721905721351504 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390258 0.337E-04 0.002715 0.526E-03 0.000023 0.221E-05 2.0648 + 63 -14.390260 0.166E-05 0.002815 0.274E-04 0.000023 0.105E-06 3.3314 + 222 -14.390261 0.153E-06 0.002839 0.259E-05 0.000023 0.934E-08 4.3931 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.062668 GB ] [ VIRT MEM : 5.942581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.453675 s ] [ CPU TIME: 17276.167713 s ] <<<<< .. + +* Number of generators 22744 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 3.062668 GB ] [ VIRT MEM : 5.942581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.480302 s ] [ CPU TIME: 17276.864511 s ] <<<<< .. + +* Number of selectors 22744 +* pt2_n_tasks_max 3 +* Number of tasks 22808 +* Number of fragmented tasks 32 +* Number of threads for PT2 28 +* Memory (Gb) 0.3720533061027527 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390287 0.703E-04 0.003559 0.146E-02 0.000023 0.341E-05 2.1581 + 65 -14.390261 0.137E-05 0.002900 0.237E-04 0.000023 0.826E-07 3.2553 + 176 -14.390261 0.479E-06 0.002894 0.831E-05 0.000023 0.284E-07 4.3169 + 442 -14.390261 0.906E-07 0.002897 0.158E-05 0.000023 0.541E-08 5.3805 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.061348 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 637.367439 s ] [ CPU TIME: 17439.272594 s ] <<<<< .. + +* Number of generators 21831 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 3.061348 GB ] [ VIRT MEM : 5.954769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 637.387570 s ] [ CPU TIME: 17439.819180 s ] <<<<< .. + +* Number of selectors 21831 +* pt2_n_tasks_max 3 +* Number of tasks 21893 +* Number of fragmented tasks 31 +* Number of threads for PT2 28 +* Memory (Gb) 0.3711647069826722 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390408 0.336E-04 0.026678 0.591E-03 0.000161 0.186E-05 2.2026 + 27 -14.390413 0.237E-05 0.026806 0.396E-04 0.000161 0.145E-06 3.3755 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.040852 GB ] [ VIRT MEM : 5.923027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 641.635908 s ] [ CPU TIME: 17557.496037 s ] <<<<< .. + +* Number of generators 21534 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 3.040852 GB ] [ VIRT MEM : 5.923027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 641.658964 s ] [ CPU TIME: 17558.135897 s ] <<<<< .. + +* Number of selectors 21534 +* pt2_n_tasks_max 3 +* Number of tasks 21594 +* Number of fragmented tasks 30 +* Number of threads for PT2 28 +* Memory (Gb) 0.3708756051212549 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390746 0.239E-04 0.083537 0.422E-03 0.000460 0.133E-05 2.2214 + 91 -14.390776 0.105E-05 0.084078 0.175E-04 0.000462 0.655E-07 3.5260 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.353619199861115E-005 -4.325750480979999E-014 1.854200108496709E-014 + -2.612180376419219E-014 3.499495123782056E-006 -1.498277219577139E-007 + -2.923130047371638E-007 -1.393930756902129E-007 5.623176875099525E-007 + -5.370911794156470E-007 + -4.325750480979999E-014 1.768932038720722E-005 3.213420108201148E-008 + 4.274221289060808E-008 9.578928430766346E-011 -6.368997905145435E-013 + 4.961784581017556E-013 1.951369478811372E-013 5.445532058051674E-011 + -6.351185384448501E-010 + 1.854200108496709E-014 3.213420108201148E-008 1.930005362642889E-005 + -1.399144973566824E-007 5.418067050669859E-010 -3.418861909642646E-013 + 2.967107917462772E-013 -3.041485661294825E-013 -1.604425077875159E-010 + 2.994235795591792E-009 + -2.612180376419219E-014 4.274221289060808E-008 -1.399144973566824E-007 + 2.342597213261595E-005 -4.928679746432106E-010 -5.891203130578714E-014 + -5.064119027680770E-013 2.904819050017375E-013 3.570919419152763E-010 + -9.672976880443978E-010 + 3.499495123782056E-006 9.578928430766346E-011 5.418067050669859E-010 + -4.928679746432106E-010 1.042463974595300E-005 3.648223589817354E-008 + -2.224623413092598E-007 4.773702477277653E-008 -1.015485648366848E-007 + -4.168955157723255E-007 + -1.498277219577139E-007 -6.368997905145435E-013 -3.418861909642646E-013 + -5.891203130578714E-014 3.648223589817354E-008 2.105005239698063E-005 + -3.470826624783957E-007 -1.939130311932019E-007 -3.912136333799595E-007 + -3.591473016222258E-007 + -2.923130047371638E-007 4.961784581017556E-013 2.967107917462772E-013 + -5.064119027680770E-013 -2.224623413092598E-007 -3.470826624783957E-007 + 2.280004231172243E-005 -2.990215215976344E-007 -5.852902919230229E-007 + 1.813873829730737E-007 + -1.393930756902129E-007 1.951369478811372E-013 -3.041485661294825E-013 + 2.904819050017375E-013 4.773702477277653E-008 -1.939130311932019E-007 + -2.990215215976344E-007 2.263157510956684E-005 -7.891770670552944E-007 + -3.748820490037371E-007 + 5.623176875099525E-007 5.445532058051674E-011 -1.604425077875159E-010 + 3.570919419152763E-010 -1.015485648366848E-007 -3.912136333799595E-007 + -5.852902919230229E-007 -7.891770670552944E-007 1.613585846763968E-004 + -6.838281849148744E-007 + -5.370911794156470E-007 -6.351185384448501E-010 2.994235795591792E-009 + -9.672976880443978E-010 -4.168955157723255E-007 -3.591473016222258E-007 + 1.813873829730737E-007 -3.748820490037371E-007 -6.838281849148744E-007 + 4.621659705139139E-004 + ------- + +.. >>>>> [ RES MEM : 2.948360 GB ] [ VIRT MEM : 5.715145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.025322 s ] [ CPU TIME: 17679.133582 s ] <<<<< .. + +* Number of generators 61621 +* Number of comb teeth 19 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.034331 3.036492 2.077151 + 1.870152 3.228591 2.990104 3.094159 2.577784 + 2.668519 + +.. >>>>> [ RES MEM : 2.948360 GB ] [ VIRT MEM : 5.715145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.055069 s ] [ CPU TIME: 17679.931839 s ] <<<<< .. + +* Number of selectors 61621 +* pt2_n_tasks_max 7 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.034331 3.036492 2.077151 + 1.870152 3.228591 2.990104 3.094159 2.577784 + 2.668519 +* Correlation ratio 0.9983035506375750 + +Summary at N_det = 66500 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.65155002 -14.45757185 -14.45755651 -14.45751956 -14.40247054 -14.39004786 -14.39003149 -14.39002896 -14.38842601 -14.38466402 +# Excit. (au) 0.00000000 0.19397818 0.19399351 0.19403047 0.24907948 0.26150216 0.26151853 0.26152106 0.26312401 0.26688601 +# Excit. (eV) 0.00000000 5.27841709 5.27883438 5.27983996 6.77780064 7.11583895 7.11628451 7.11635340 7.15997190 7.26234101 +# PT2 -0.00013367 0.00000020 -0.00018592 0.00000023 -0.00020331 0.00000023 -0.00024350 0.00000036 -0.00010941 0.00000015 -0.00021319 0.00000016 -0.00022921 0.00000012 -0.00023244 0.00000009 -0.00198643 0.00000016 -0.00611168 0.00000026 +# rPT2 -0.00013367 0.00000020 -0.00018592 0.00000023 -0.00020331 0.00000023 -0.00024349 0.00000036 -0.00010941 0.00000015 -0.00021318 0.00000016 -0.00022920 0.00000012 -0.00023244 0.00000009 -0.00198611 0.00000016 -0.00610886 0.00000026 +# +# E+PT2 -14.65168369 0.00000020 -14.45775777 0.00000023 -14.45775982 0.00000023 -14.45776305 0.00000036 -14.40257995 0.00000015 -14.39026105 0.00000016 -14.39026070 0.00000012 -14.39026140 0.00000009 -14.39041244 0.00000016 -14.39077570 0.00000026 +# E+rPT2 -14.65168369 0.00000020 -14.45775776 0.00000023 -14.45775982 0.00000023 -14.45776305 0.00000036 -14.40257994 0.00000015 -14.39026105 0.00000016 -14.39026069 0.00000012 -14.39026140 0.00000009 -14.39041212 0.00000016 -14.39077287 0.00000026 +# Excit. (au) 0.00000000 0.00000029 0.19392593 0.00000031 0.19392387 0.00000030 0.19392064 0.00000042 0.24910375 0.00000025 0.26142264 0.00000026 0.26142300 0.00000024 0.26142229 0.00000022 0.26127126 0.00000026 0.26090800 0.00000033 +# Excit. (eV) 0.00000000 0.00000777 5.27699536 0.00000834 5.27693941 0.00000827 5.27685147 0.00001130 6.77846091 0.00000683 7.11367528 0.00000699 7.11368485 0.00000645 7.11366570 0.00000602 7.10955578 0.00000705 7.09967102 0.00000900 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 66500 + N_states = 10 + N_sop = 15759 + + * State 1 + < S^2 > = -6.262050749170601E-012 + E = -14.6515500230301 + Variance = 1.661237741206905E-003 +/- 3.772527185288204E-006 + PT norm = 3.679156424863063E-003 +/- 1.516532818795330E-006 + PT2 = -1.336713590346411E-004 +/- 2.017887382591095E-007 + rPT2 = -1.336695496579525E-004 +/- 2.017860068449782E-007 + E+PT2 = -14.6516836943891 +/- 2.017887382591095E-007 + E+rPT2 = -14.6516836925797 +/- 2.017860068449782E-007 + + * State 2 + < S^2 > = 5.317652194813647E-014 + E = -14.4575718470464 + Variance = 2.363029468824990E-003 +/- 4.109949078835052E-006 + PT norm = 4.205867376321704E-003 +/- 1.555423781323165E-006 + PT2 = -1.859189230313832E-004 +/- 2.306242229837634E-007 + rPT2 = -1.859156343101629E-004 +/- 2.306201434701578E-007 + E+PT2 = -14.4577577659694 +/- 2.306242229837634E-007 + E+rPT2 = -14.4577577626807 +/- 2.306201434701578E-007 + + * State 3 + < S^2 > = 1.517840061591737E-014 + E = -14.4575565118665 + Variance = 2.588838545229480E-003 +/- 4.028550209557156E-006 + PT norm = 4.393182630670946E-003 +/- 1.474896127917489E-006 + PT2 = -2.033100458958805E-004 +/- 2.270912291105114E-007 + rPT2 = -2.033061220768218E-004 +/- 2.270868463221995E-007 + E+PT2 = -14.4577598219124 +/- 2.270912291105114E-007 + E+rPT2 = -14.4577598179885 +/- 2.270868463221995E-007 + + * State 4 + < S^2 > = -3.099631042980142E-013 + E = -14.4575195573021 + Variance = 3.077850266435614E-003 +/- 6.596807281457392E-006 + PT norm = 4.840038443299387E-003 +/- 2.101078205826000E-006 + PT2 = -2.434965506157089E-004 +/- 3.627620776297977E-007 + rPT2 = -2.434908466059218E-004 +/- 3.627535797745469E-007 + E+PT2 = -14.4577630538527 +/- 3.627620776297977E-007 + E+rPT2 = -14.4577630481487 +/- 3.627535797745469E-007 + + * State 5 + < S^2 > = 1.097555173749205E-010 + E = -14.4024705389557 + Variance = 1.426380151641862E-003 +/- 2.608261805543145E-006 + PT norm = 3.228721069704381E-003 +/- 1.351216247246976E-006 + PT2 = -1.094067027527907E-004 +/- 1.492353004093542E-007 + rPT2 = -1.094055622392181E-004 +/- 1.492337447013277E-007 + E+PT2 = -14.4025799456584 +/- 1.492353004093542E-007 + E+rPT2 = -14.4025799445179 +/- 1.492337447013277E-007 + + * State 6 + < S^2 > = -1.288913345591112E-012 + E = -14.3900478646662 + Variance = 2.654086045736249E-003 +/- 2.652877425389555E-006 + PT norm = 4.588033608963717E-003 +/- 1.075257686707034E-006 + PT2 = -2.131850465323009E-004 +/- 1.589422352124257E-007 + rPT2 = -2.131805590703625E-004 +/- 1.589388895404730E-007 + E+PT2 = -14.3902610497127 +/- 1.589422352124257E-007 + E+rPT2 = -14.3902610452252 +/- 1.589388895404730E-007 + + * State 7 + < S^2 > = 5.066617003764910E-013 + E = -14.3900314907672 + Variance = 2.836643983571115E-003 +/- 2.105405654907966E-006 + PT norm = 4.774938985130850E-003 +/- 7.995842210180711E-007 + PT2 = -2.292069356178569E-004 +/- 1.246830873505672E-007 + rPT2 = -2.292017098091754E-004 +/- 1.246802446357141E-007 + E+PT2 = -14.3902606977028 +/- 1.246830873505672E-007 + E+rPT2 = -14.3902606924770 +/- 1.246802446357141E-007 + + * State 8 + < S^2 > = -5.628372641394353E-012 + E = -14.3900289592211 + Variance = 2.898646021046527E-003 +/- 1.574156349915225E-006 + PT norm = 4.757265507575422E-003 +/- 5.669463221491218E-007 + PT2 = -2.324423984160855E-004 +/- 9.029442381038206E-008 + rPT2 = -2.324371379975387E-004 +/- 9.029238035159431E-008 + E+PT2 = -14.3902614016195 +/- 9.029442381038206E-008 + E+rPT2 = -14.3902613963591 +/- 9.029238035159431E-008 + + * State 9 + < S^2 > = 7.849192626481520E-012 + E = -14.3884260092909 + Variance = 2.680739584059470E-002 +/- 2.645869000465474E-006 + PT norm = 1.270269989712411E-002 +/- 4.095146242310122E-007 + PT2 = -1.986428979564373E-003 +/- 1.625174100344593E-007 + rPT2 = -1.986108503907169E-003 +/- 1.624911906859078E-007 + E+PT2 = -14.3904124382705 +/- 1.625174100344593E-007 + E+rPT2 = -14.3904121177949 +/- 1.624911906859078E-007 + + * State 10 + < S^2 > = 2.569626037824316E-011 + E = -14.3846640156311 + Variance = 8.407650976435643E-002 +/- 4.575346360366022E-006 + PT norm = 2.149804573708768E-002 +/- 3.566551922933263E-007 + PT2 = -6.111680857884749E-003 +/- 2.621961652190229E-007 + rPT2 = -6.108857551805587E-003 +/- 2.620750430524031E-007 + E+PT2 = -14.3907756964890 +/- 2.621961652190229E-007 + E+rPT2 = -14.3907728731829 +/- 2.620750430524031E-007 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.193978175983670 5.27841708644909 + Delta E = 0.193993511163624 5.27883437811339 + Delta E = 0.194030465727957 5.27983996342116 + Delta E = 0.249079484074400 6.77780063636086 + Delta E = 0.261502158363916 7.11583895379865 + Delta E = 0.261518532262896 7.11628451045836 + Delta E = 0.261521063809004 7.11635339736364 + Delta E = 0.263124013739137 7.15997190370864 + Delta E = 0.266886007399004 7.26234100534935 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.193925928419673 5.27699535726161 + Delta E = 0.193923872476762 5.27693941218361 + Delta E = 0.193920640536376 5.27685146657183 + Delta E = 0.249103748730681 6.77846091154730 + Delta E = 0.261422644676418 7.11367527530973 + Delta E = 0.261422996686312 7.11368485399058 + Delta E = 0.261422292769622 7.11366569943434 + Delta E = 0.261271256118607 7.10955578121619 + Delta E = 0.260907997900153 7.09967101775062 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.193925929899018 5.27699539751667 + Delta E = 0.193923874591206 5.27693946972057 + Delta E = 0.193920644431010 5.27685157255026 + Delta E = 0.249103748061819 6.77846089334662 + Delta E = 0.261422647354504 7.11367534818419 + Delta E = 0.261423000102745 7.11368494695649 + Delta E = 0.261422296220665 7.11366579334203 + Delta E = 0.261271574784888 7.10956445257076 + Delta E = 0.260910819396856 7.09974779461654 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.6587951877605 + Vee = 4.39734657430781 + Vecp = 0.000000000000000E+000 + T = 14.6098985904226 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0585449793716 + Vee = 4.18392036544901 + Vecp = 0.000000000000000E+000 + T = 14.4170527668762 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0584044352403 + Vee = 4.18398887987975 + Vecp = 0.000000000000000E+000 + T = 14.4168590434941 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0582553914021 + Vee = 4.18398314538998 + Vecp = 0.000000000000000E+000 + T = 14.4167526887100 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4991513694179 + Vee = 3.72929117904649 + Vecp = 0.000000000000000E+000 + T = 14.3673896514157 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8386496278197 + Vee = 4.08760654172398 + Vecp = 0.000000000000000E+000 + T = 14.3609952214295 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8387952187927 + Vee = 4.08755405388112 + Vecp = 0.000000000000000E+000 + T = 14.3612096741444 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8386536046912 + Vee = 4.08757221402421 + Vecp = 0.000000000000000E+000 + T = 14.3610524314459 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8402312369850 + Vee = 4.08753113488557 + Vecp = 0.000000000000000E+000 + T = 14.3642740928085 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8338601572812 + Vee = 4.08640016325390 + Vecp = 0.000000000000000E+000 + T = 14.3627959783963 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0005 -14.65167433 + -0.0009 -14.65167628 + -0.0023 -14.65165499 + -0.0043 -14.65166721 + -0.0073 -14.65166202 + -0.0158 -14.65159127 + -0.0001 -14.63620759 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0005 -14.45774406 0.19393027 5.27711360 + -0.0011 -14.45774748 0.19392880 5.27707351 + -0.0025 -14.45774115 0.19391383 5.27666628 + -0.0046 -14.45772896 0.19393825 5.27733069 + -0.0084 -14.45768614 0.19397589 5.27835479 + -0.0157 -14.45754424 0.19404703 5.28029061 + -0.0750 -14.45772396 0.17848362 4.85678866 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0005 -14.45774656 0.19392777 5.27704552 + -0.0012 -14.45774620 0.19393008 5.27710840 + -0.0026 -14.45774336 0.19391163 5.27660622 + -0.0050 -14.45772140 0.19394581 5.27753640 + -0.0088 -14.45768259 0.19397943 5.27845116 + -0.0136 -14.45778782 0.19380345 5.27366251 + -0.0707 -14.45772940 0.17847818 4.85664068 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0006 -14.45774576 0.19392858 5.27706738 + -0.0013 -14.45775005 0.19392623 5.27700365 + -0.0028 -14.45774015 0.19391484 5.27669359 + -0.0050 -14.45773251 0.19393470 5.27723396 + -0.0096 -14.45768912 0.19397291 5.27827372 + -0.0142 -14.45775332 0.19383795 5.27460131 + -0.0762 -14.45742524 0.17878235 4.86491743 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0003 -14.40257560 0.24909874 6.77832451 + -0.0007 -14.40257912 0.24909716 6.77828161 + -0.0014 -14.40257994 0.24907505 6.77767992 + -0.0034 -14.40255780 0.24910942 6.77861510 + -0.0061 -14.40259526 0.24906676 6.77745439 + -0.0108 -14.40261914 0.24897213 6.77487932 + -0.0517 -14.40216275 0.23404484 6.36868699 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0007 -14.39024869 0.26142564 7.11375677 + -0.0014 -14.39024859 0.26142769 7.11381246 + -0.0030 -14.39025957 0.26139542 7.11293437 + -0.0053 -14.39027212 0.26139509 7.11292542 + -0.0075 -14.39031782 0.26134420 7.11154067 + -0.0110 -14.39254546 0.25904581 7.04899827 + -0.0436 -14.39005341 0.24615417 6.69819889 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0008 -14.39024403 0.26143030 7.11388368 + -0.0015 -14.39025490 0.26142138 7.11364094 + -0.0034 -14.39025742 0.26139757 7.11299288 + -0.0059 -14.39027764 0.26138957 7.11277525 + -0.0079 -14.39031708 0.26134494 7.11156084 + -0.0111 -14.39256824 0.25902303 7.04837827 + -0.0516 -14.38913178 0.24707581 6.72327781 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0086 -14.39024284 0.26143149 7.11391595 + -0.0011 -14.38348580 0.26819048 7.29783759 + -0.0023 -14.38095956 0.27069543 7.36600064 + -0.0042 -14.37990609 0.27176112 7.39499958 + -0.0073 -14.38044224 0.27121978 7.38026896 + -0.0119 -14.38172111 0.26987016 7.34354403 + -0.0500 -14.38065549 0.25555209 6.95392937 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0004 -14.37406009 0.27761425 7.55427143 + -0.0012 -14.37181645 0.27985983 7.61537677 + -0.0024 -14.37627379 0.27538119 7.49350690 + -0.0042 -14.37986473 0.27180248 7.39612512 + -0.0072 -14.38046852 0.27119351 7.37955407 + -0.0314 -14.37793404 0.27365723 7.44659530 + -0.0060 -14.36609185 0.27011573 7.35022636 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0004 -14.37601034 0.27566399 7.50120230 + -0.0012 -14.37503412 0.27664216 7.52781947 + -0.0025 -14.37388239 0.27777259 7.55858014 + -0.0045 -14.37394575 0.27772146 7.55718882 + -0.0073 -14.37613936 0.27552267 7.49735657 + -0.0369 -14.37739688 0.27419439 7.46121233 + -0.0200 -14.37463857 0.26156901 7.11765816 + =========== =================== =================== =================== + +* Number of unique alpha determinants 2436 +* Number of unique beta determinants 2436 + +.. >>>>> [ RES MEM : 2.973782 GB ] [ VIRT MEM : 5.737411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 656.275041 s ] [ CPU TIME: 17965.040253 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 128757 +* Number of threads for diagonalization 28 +* Memory(Gb) 1.820059094578028 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.6509817777 0.000061 0.686E-04 -14.4428276411 0.010397 0.224E+01 -14.4324943067 0.007119 0.320E+01 -14.4013158697 0.000181 0.208E-03 -14.3889778032 0.000145 0.176E-03 -14.3888484336 0.000177 0.195E-03 -14.3875373230 0.000261 0.430E-03 -14.3857034170 0.000256 0.479E-03 -14.3836426971 0.000135 0.603E-03 -14.2528879121 0.000795 0.189E+02 + 1 -14.6515838001 0.000007 0.729E-05 -14.4539877315 0.003615 0.108E+00 -14.4464369877 0.002368 0.844E+00 -14.4176799322 0.016387 0.180E+01 -14.4024428369 0.000021 0.355E-03 -14.3901123929 0.000012 0.780E-04 -14.3900862343 0.000012 0.858E-04 -14.3899932342 0.000017 0.443E-03 -14.3899031200 0.000020 0.244E-03 -14.3898018718 0.000011 0.204E-03 + 2 -14.6516334807 0.000001 0.114E-05 -14.4568968772 0.000810 0.709E-02 -14.4561019933 0.000469 0.264E-02 -14.4475190806 0.004389 0.742E+00 -14.4025302283 0.000005 0.465E-03 -14.3901894021 0.000001 0.275E-04 -14.3901862097 0.000002 0.647E-04 -14.3901728253 0.000005 0.634E-03 -14.3901700205 0.000006 0.752E-03 -14.3901683423 0.000002 0.554E-04 + 3 -14.6516396173 0.000000 0.349E-06 -14.4574349756 0.000224 0.334E-03 -14.4572854107 0.000256 0.984E-03 -14.4558542183 0.000343 0.496E-02 -14.4025429176 0.000001 0.373E-05 -14.3901991862 0.000000 0.178E-05 -14.3901984439 0.000000 0.125E-04 -14.3901935749 0.000000 0.120E-04 -14.3901918705 0.000000 0.137E-04 -14.3901868993 0.000001 0.131E-04 + 4 -14.6516409346 0.000000 0.804E-07 -14.4575790539 0.000079 0.975E-04 -14.4575219656 0.000123 0.121E-03 -14.4571479393 0.000090 0.654E-03 -14.4025456545 0.000000 0.542E-06 -14.3902014518 0.000000 0.127E-05 -14.3902007717 0.000000 0.631E-06 -14.3901965840 0.000000 0.548E-06 -14.3901954137 0.000000 0.126E-05 -14.3901909174 0.000000 0.984E-06 + 5 -14.6516413001 0.000000 0.118E-07 -14.4576352316 0.000034 0.227E-04 -14.4576074074 0.000045 0.173E-04 -14.4574607676 0.000030 0.803E-04 -14.4025463382 0.000000 0.726E-07 -14.3902020208 0.000000 0.237E-06 -14.3902015061 0.000000 0.442E-06 -14.3901973061 0.000000 0.231E-06 -14.3901962169 0.000000 0.118E-05 -14.3901922697 0.000000 0.259E-06 + 6 -14.6516413979 0.000000 0.301E-08 -14.4576579256 0.000019 0.393E-05 -14.4576409580 0.000017 0.936E-05 -14.4575869237 0.000012 0.191E-04 -14.4025465496 0.000000 0.934E-07 -14.3902022470 0.000000 0.310E-06 -14.3902018274 0.000000 0.827E-07 -14.3901975575 0.000000 0.201E-06 -14.3901965408 0.000000 0.537E-07 -14.3901929874 0.000000 0.688E-06 + 7 -14.6516414278 0.000000 0.184E-08 -14.4576676987 0.000013 0.232E-05 -14.4576547851 0.000006 0.195E-05 -14.4576374328 0.000005 0.880E-05 -14.4025466381 0.000000 0.545E-07 -14.3902023515 0.000000 0.741E-07 -14.3902019641 0.000000 0.592E-07 -14.3901976776 0.000000 0.184E-07 -14.3901966842 0.000000 0.533E-07 -14.3901935206 0.000000 0.739E-06 + 8 -14.6516414405 0.000000 0.111E-08 -14.4576727384 0.000008 0.645E-06 -14.4576605445 0.000002 0.867E-06 -14.4576572858 0.000002 0.224E-05 -14.4025466875 0.000000 0.125E-07 -14.3902023988 0.000000 0.718E-08 -14.3902020213 0.000000 0.169E-07 -14.3901977306 0.000000 0.141E-07 -14.3901967476 0.000000 0.105E-07 -14.3901937389 0.000000 0.522E-07 + 9 -14.6516414479 0.000000 0.482E-09 -14.4576758029 0.000005 0.824E-06 -14.4576661991 0.000001 0.114E-05 -14.4576632444 0.000001 0.453E-06 -14.4025467122 0.000000 0.482E-08 -14.3902024246 0.000000 0.615E-08 -14.3902020560 0.000000 0.740E-08 -14.3901977596 0.000000 0.633E-08 -14.3901967786 0.000000 0.908E-08 -14.3901938113 0.000000 0.266E-07 + 10 -14.6516414516 0.000000 0.208E-09 -14.4576777016 0.000002 0.398E-06 -14.4576712904 0.000001 0.860E-06 -14.4576649383 0.000001 0.253E-06 -14.4025467243 0.000000 0.290E-08 -14.3902024370 0.000000 0.496E-08 -14.3902020713 0.000000 0.284E-08 -14.3901977733 0.000000 0.210E-08 -14.3901967922 0.000000 0.231E-08 -14.3901938350 0.000000 0.988E-08 + 11 -14.6516414532 0.000000 0.106E-09 -14.4576787450 0.000001 0.230E-06 -14.4576743825 0.000000 0.402E-06 -14.4576659612 0.000000 0.140E-06 -14.4025467309 0.000000 0.114E-08 -14.3902024427 0.000000 0.840E-09 -14.3902020775 0.000000 0.123E-08 -14.3901977785 0.000000 0.913E-09 -14.3901967975 0.000000 0.983E-09 -14.3901938424 0.000000 0.128E-08 + 12 -14.6516414539 0.000000 0.470E-10 -14.4576792409 0.000001 0.990E-07 -14.4576758547 0.000000 0.158E-06 -14.4576664871 0.000000 0.670E-07 -14.4025467351 0.000000 0.474E-09 -14.3902024456 0.000000 0.533E-09 -14.3902020807 0.000000 0.403E-09 -14.3901977811 0.000000 0.960E-09 -14.3901968001 0.000000 0.441E-09 -14.3901938453 0.000000 0.434E-09 + 13 -14.6516414543 0.000000 0.183E-10 -14.4576794633 0.000000 0.348E-07 -14.4576764264 0.000000 0.802E-07 -14.4576667286 0.000000 0.338E-07 -14.4025467370 0.000000 0.141E-09 -14.3902024466 0.000000 0.120E-09 -14.3902020821 0.000000 0.186E-09 -14.3901977821 0.000000 0.305E-09 -14.3901968012 0.000000 0.325E-09 -14.3901938462 0.000000 0.335E-09 + 14 -14.6516414544 0.000000 0.731E-11 -14.4576795609 0.000000 0.165E-07 -14.4576766572 0.000000 0.233E-07 -14.4576668415 0.000000 0.123E-07 -14.4025467375 0.000000 0.100E-09 -14.3902024470 0.000000 0.131E-09 -14.3902020828 0.000000 0.966E-10 -14.3901977825 0.000000 0.254E-09 -14.3901968016 0.000000 0.735E-10 -14.3901938465 0.000000 0.158E-09 + 1 -14.6516414545 0.000000 0.393E-11 -14.4576795994 0.000000 0.273E-07 -14.4576767259 0.000000 0.184E-07 -14.4576668732 0.000000 0.858E-08 -14.4025467376 0.000000 0.441E-09 -14.3902024471 0.000000 0.264E-09 -14.3902020829 0.000000 0.141E-09 -14.3901977826 0.000000 0.419E-09 -14.3901968018 0.000000 0.146E-09 -14.3901938466 0.000000 0.269E-09 + 2 -14.6516414545 0.000000 0.180E-11 -14.4576796265 0.000000 0.918E-07 -14.4576767717 0.000000 0.144E-06 -14.4576668905 0.000000 0.913E-08 -14.4025467377 0.000000 0.464E-09 -14.3902024472 0.000000 0.430E-09 -14.3902020831 0.000000 0.295E-09 -14.3901977827 0.000000 0.449E-09 -14.3901968018 0.000000 0.320E-09 -14.3901938467 0.000000 0.414E-09 + 3 -14.6516414545 0.000000 0.883E-12 -14.4576796436 0.000000 0.155E-06 -14.4576767941 0.000000 0.263E-06 -14.4576669005 0.000000 0.233E-08 -14.4025467377 0.000000 0.444E-09 -14.3902024472 0.000000 0.205E-09 -14.3902020831 0.000000 0.194E-09 -14.3901977828 0.000000 0.384E-09 -14.3901968019 0.000000 0.117E-09 -14.3901938467 0.000000 0.335E-09 + 4 -14.6516414545 0.000000 0.487E-12 -14.4576796559 0.000000 0.845E-08 -14.4576768058 0.000000 0.144E-07 -14.4576669054 0.000000 0.567E-08 -14.4025467377 0.000000 0.137E-09 -14.3902024472 0.000000 0.369E-10 -14.3902020832 0.000000 0.116E-09 -14.3901977828 0.000000 0.327E-09 -14.3901968019 0.000000 0.140E-09 -14.3901938467 0.000000 0.998E-10 + 5 -14.6516414545 0.000000 0.219E-12 -14.4576796626 0.000000 0.471E-08 -14.4576768115 0.000000 0.283E-08 -14.4576669076 0.000000 0.162E-08 -14.4025467377 0.000000 0.351E-10 -14.3902024472 0.000000 0.227E-10 -14.3902020832 0.000000 0.420E-10 -14.3901977828 0.000000 0.707E-10 -14.3901968019 0.000000 0.710E-10 -14.3901938467 0.000000 0.750E-10 + 6 -14.6516414545 0.000000 0.791E-13 -14.4576796660 0.000000 0.101E-08 -14.4576768145 0.000000 0.942E-09 -14.4576669088 0.000000 0.401E-09 -14.4025467378 0.000000 0.282E-10 -14.3902024472 0.000000 0.123E-10 -14.3902020832 0.000000 0.316E-10 -14.3901977828 0.000000 0.302E-10 -14.3901968019 0.000000 0.189E-10 -14.3901938467 0.000000 0.685E-10 + 7 -14.6516414545 0.000000 0.331E-13 -14.4576796678 0.000000 0.624E-09 -14.4576768165 0.000000 0.433E-09 -14.4576669096 0.000000 0.481E-09 -14.4025467378 0.000000 0.256E-11 -14.3902024472 0.000000 0.618E-11 -14.3902020832 0.000000 0.651E-11 -14.3901977828 0.000000 0.486E-11 -14.3901968020 0.000000 0.440E-11 -14.3901938468 0.000000 0.133E-10 + 8 -14.6516414545 0.000000 0.164E-13 -14.4576796688 0.000000 0.236E-09 -14.4576768176 0.000000 0.293E-09 -14.4576669100 0.000000 0.142E-09 -14.4025467378 0.000000 0.826E-11 -14.3902024472 0.000000 0.112E-10 -14.3902020832 0.000000 0.645E-11 -14.3901977828 0.000000 0.551E-11 -14.3901968020 0.000000 0.556E-11 -14.3901938468 0.000000 0.123E-10 + 9 -14.6516414545 0.000000 0.892E-14 -14.4576796693 0.000000 0.155E-09 -14.4576768183 0.000000 0.113E-09 -14.4576669101 0.000000 0.473E-10 -14.4025467378 0.000000 0.126E-11 -14.3902024472 0.000000 0.461E-11 -14.3902020832 0.000000 0.734E-12 -14.3901977828 0.000000 0.773E-11 -14.3901968020 0.000000 0.594E-11 -14.3901938468 -0.000000 0.613E-11 + 10 -14.6516414545 0.000000 0.420E-14 -14.4576796697 0.000000 0.112E-09 -14.4576768187 0.000000 0.622E-10 -14.4576669102 0.000000 0.181E-10 -14.4025467378 -0.000000 0.113E-11 -14.3902024472 0.000000 0.493E-11 -14.3902020832 0.000000 0.177E-11 -14.3901977828 0.000000 0.483E-11 -14.3901968020 0.000000 0.639E-11 -14.3901938468 -0.000000 0.196E-11 + 11 -14.6516414545 0.000000 0.203E-14 -14.4576796698 0.000000 0.114E-09 -14.4576768188 0.000000 0.357E-10 -14.4576669103 0.000000 0.171E-10 -14.4025467378 -0.000000 0.196E-11 -14.3902024472 -0.000000 0.525E-11 -14.3902020832 0.000000 0.128E-11 -14.3901977828 0.000000 0.307E-11 -14.3901968020 0.000000 0.170E-11 -14.3901938468 -0.000000 0.276E-12 + 12 -14.6516414545 0.000000 0.715E-15 -14.4576796699 0.000000 0.755E-10 -14.4576768189 0.000000 0.107E-10 -14.4576669103 0.000000 0.112E-10 -14.4025467378 -0.000000 0.778E-12 -14.3902024472 -0.000000 0.372E-12 -14.3902020832 0.000000 0.246E-12 -14.3901977828 0.000000 0.603E-12 -14.3901968020 0.000000 0.597E-12 -14.3901938468 -0.000000 0.754E-12 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.749798 GB ] [ VIRT MEM : 7.511436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 991.433587 s ] [ CPU TIME: 27302.227088 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.215069 GB ] [ VIRT MEM : 5.975780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 991.438940 s ] [ CPU TIME: 27302.377405 s ] <<<<< .. + +* Energy of state 1 -14.65164145450217 +* S^2 of state 1 0.8215382910255790E-12 +* Energy of state 2 -14.45767966986817 +* S^2 of state 2 0.5682425064965544E-10 +* Energy of state 3 -14.45767681890020 +* S^2 of state 3 0.4030125190988429E-10 +* Energy of state 4 -14.45766691029202 +* S^2 of state 4 0.1855170905254270E-10 +* Energy of state 5 -14.40254673776476 +* S^2 of state 5 -0.4412806614764643E-11 +* Energy of state 6 -14.39020244722487 +* S^2 of state 6 -0.1511567732280875E-11 +* Energy of state 7 -14.39020208319329 +* S^2 of state 7 0.1995128156196240E-11 +* Energy of state 8 -14.39019778282685 +* S^2 of state 8 0.3467031115219827E-11 +* Energy of state 9 -14.39019680195882 +* S^2 of state 9 0.1701266555016687E-11 +* Energy of state 10 -14.39019384676565 +* S^2 of state 10 -0.1272336817208903E-10 +* Saved determinants 128757 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.991615 GB ] [ VIRT MEM : 5.752125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 994.003690 s ] [ CPU TIME: 27327.154977 s ] <<<<< .. + +* Number of generators 121927 +* Number of comb teeth 19 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.530548 3.430437 2.081428 + 1.870876 2.762074 2.956812 5.788449 4.785819 + 2.725073 + +.. >>>>> [ RES MEM : 2.960999 GB ] [ VIRT MEM : 5.721104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 994.105149 s ] [ CPU TIME: 27329.990318 s ] <<<<< .. + +* Number of selectors 121927 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -14.65164145450217 +* PT2 Energy denominator -14.45767966986817 +* PT2 Energy denominator -14.45767681890020 +* PT2 Energy denominator -14.45766691029202 +* PT2 Energy denominator -14.40254673776476 +* PT2 Energy denominator -14.39020244722487 +* PT2 Energy denominator -14.39020208319329 +* PT2 Energy denominator -14.39019778282685 +* PT2 Energy denominator -14.39019680195882 +* PT2 Energy denominator -14.39019384676565 + +.. >>>>> [ RES MEM : 3.274937 GB ] [ VIRT MEM : 6.033775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 994.326996 s ] [ CPU TIME: 27336.201020 s ] <<<<< .. + +* Number of generators 46798 +* Number of comb teeth 5 + +.. >>>>> [ RES MEM : 3.274937 GB ] [ VIRT MEM : 6.033775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 994.359212 s ] [ CPU TIME: 27337.097162 s ] <<<<< .. + +* Number of selectors 46798 +* pt2_n_tasks_max 5 +* Number of tasks 46908 +* Number of fragmented tasks 38 +* Number of threads for PT2 28 +* Memory (Gb) 0.5427194068580866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.651674 0.833E-05 0.000475 0.155E-03 0.000003 0.465E-06 2.6251 + 9 -14.651678 0.299E-05 0.000527 0.499E-04 0.000003 0.197E-06 3.9078 + 30 -14.651678 0.132E-05 0.000513 0.216E-04 0.000003 0.867E-07 4.9103 + 79 -14.651677 0.366E-06 0.000497 0.640E-05 0.000003 0.219E-07 6.0206 + 168 -14.651677 0.246E-06 0.000499 0.432E-05 0.000003 0.146E-07 7.1085 + 311 -14.651677 0.192E-06 0.000500 0.355E-05 0.000003 0.111E-07 8.3070 + 566 -14.651677 0.152E-06 0.000503 0.274E-05 0.000003 0.881E-08 9.6286 + 718 -14.651677 0.133E-06 0.000503 0.239E-05 0.000003 0.774E-08 10.7868 + 1067 -14.651677 0.116E-06 0.000505 0.210E-05 0.000003 0.669E-08 11.8148 + 1401 -14.651677 0.998E-07 0.000504 0.182E-05 0.000003 0.575E-08 12.8150 + 1782 -14.651677 0.917E-07 0.000506 0.170E-05 0.000003 0.520E-08 13.8355 + 2392 -14.651677 0.772E-07 0.000504 0.142E-05 0.000003 0.441E-08 14.8505 + 2828 -14.651677 0.716E-07 0.000505 0.131E-05 0.000003 0.411E-08 15.8584 + 3212 -14.651677 0.679E-07 0.000505 0.125E-05 0.000003 0.389E-08 16.8599 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.200588 GB ] [ VIRT MEM : 6.091492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1012.346735 s ] [ CPU TIME: 27834.917042 s ] <<<<< .. + +* Number of generators 57984 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 3.200588 GB ] [ VIRT MEM : 6.091492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1012.380749 s ] [ CPU TIME: 27835.829871 s ] <<<<< .. + +* Number of selectors 57984 +* pt2_n_tasks_max 6 +* Number of tasks 58340 +* Number of fragmented tasks 128 +* Number of threads for PT2 28 +* Memory (Gb) 0.5538927751779557 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457745 0.192E-04 0.000882 0.349E-03 0.000005 0.107E-05 4.4910 + 18 -14.457749 0.534E-05 0.000960 0.102E-03 0.000006 0.291E-06 5.9595 + 50 -14.457746 0.903E-06 0.000908 0.142E-04 0.000006 0.592E-07 7.3585 + 103 -14.457747 0.658E-06 0.000916 0.113E-04 0.000006 0.393E-07 8.5579 + 179 -14.457748 0.821E-06 0.000937 0.148E-04 0.000006 0.468E-07 9.5971 + 276 -14.457749 0.295E-06 0.000950 0.556E-05 0.000006 0.162E-07 10.6758 + 364 -14.457748 0.234E-06 0.000946 0.440E-05 0.000006 0.128E-07 11.7679 + 524 -14.457748 0.208E-06 0.000947 0.381E-05 0.000006 0.116E-07 12.7704 + 695 -14.457749 0.211E-06 0.000949 0.380E-05 0.000006 0.119E-07 13.7993 + 894 -14.457748 0.176E-06 0.000947 0.319E-05 0.000006 0.990E-08 14.8100 + 1160 -14.457748 0.148E-06 0.000945 0.271E-05 0.000006 0.831E-08 15.9822 + 1407 -14.457748 0.125E-06 0.000942 0.229E-05 0.000006 0.703E-08 17.0975 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.298134 GB ] [ VIRT MEM : 6.191605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1030.468696 s ] [ CPU TIME: 28336.155164 s ] <<<<< .. + +* Number of generators 58278 +* Number of comb teeth 11 + +.. >>>>> [ RES MEM : 3.298134 GB ] [ VIRT MEM : 6.191605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1030.502078 s ] [ CPU TIME: 28337.050951 s ] <<<<< .. + +* Number of selectors 58278 +* pt2_n_tasks_max 6 +* Number of tasks 58638 +* Number of fragmented tasks 136 +* Number of threads for PT2 28 +* Memory (Gb) 0.5541789869219065 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457746 0.132E-04 0.000932 0.212E-03 0.000006 0.834E-06 4.4735 + 15 -14.457748 0.462E-05 0.000974 0.759E-04 0.000006 0.287E-06 5.7354 + 46 -14.457752 0.221E-05 0.001034 0.366E-04 0.000006 0.136E-06 6.7767 + 67 -14.457749 0.154E-05 0.000991 0.264E-04 0.000006 0.911E-07 7.8682 + 116 -14.457750 0.131E-05 0.001019 0.226E-04 0.000006 0.768E-07 9.2610 + 234 -14.457749 0.812E-06 0.000994 0.140E-04 0.000006 0.478E-07 10.9053 + 400 -14.457749 0.265E-06 0.000988 0.488E-05 0.000006 0.148E-07 11.9691 + 518 -14.457749 0.238E-06 0.000989 0.435E-05 0.000006 0.133E-07 12.9813 + 719 -14.457749 0.187E-06 0.000987 0.341E-05 0.000006 0.105E-07 14.0467 + 911 -14.457749 0.169E-06 0.000987 0.306E-05 0.000006 0.952E-08 15.0807 + 1150 -14.457749 0.176E-06 0.000990 0.348E-05 0.000006 0.935E-08 16.2419 + 1454 -14.457749 0.148E-06 0.000988 0.288E-05 0.000006 0.790E-08 17.2616 + 1745 -14.457749 0.139E-06 0.000989 0.265E-05 0.000006 0.753E-08 18.4235 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.306313 GB ] [ VIRT MEM : 6.195786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1050.074095 s ] [ CPU TIME: 28876.384771 s ] <<<<< .. + +* Number of generators 57028 +* Number of comb teeth 9 + +.. >>>>> [ RES MEM : 3.306313 GB ] [ VIRT MEM : 6.195786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1050.106479 s ] [ CPU TIME: 28877.261514 s ] <<<<< .. + +* Number of selectors 57028 +* pt2_n_tasks_max 6 +* Number of tasks 57343 +* Number of fragmented tasks 103 +* Number of threads for PT2 28 +* Memory (Gb) 0.5529622940719128 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457742 0.128E-04 0.001051 0.281E-03 0.000006 0.599E-06 4.2991 + 12 -14.457750 0.621E-05 0.001172 0.115E-03 0.000007 0.350E-06 5.3282 + 39 -14.457750 0.228E-05 0.001139 0.393E-04 0.000007 0.135E-06 6.6137 + 97 -14.457751 0.163E-05 0.001161 0.282E-04 0.000007 0.958E-07 7.8771 + 148 -14.457754 0.160E-05 0.001214 0.277E-04 0.000007 0.937E-07 8.9452 + 255 -14.457751 0.592E-06 0.001153 0.123E-04 0.000007 0.298E-07 10.0460 + 378 -14.457750 0.416E-06 0.001141 0.859E-05 0.000007 0.212E-07 11.2311 + 475 -14.457750 0.345E-06 0.001138 0.704E-05 0.000007 0.178E-07 12.2699 + 675 -14.457750 0.277E-06 0.001137 0.550E-05 0.000007 0.146E-07 13.3304 + 868 -14.457750 0.265E-06 0.001139 0.541E-05 0.000007 0.136E-07 14.3744 + 1122 -14.457750 0.218E-06 0.001136 0.439E-05 0.000007 0.114E-07 15.3774 + 1392 -14.457750 0.201E-06 0.001136 0.410E-05 0.000007 0.104E-07 16.4542 + 1713 -14.457750 0.182E-06 0.001138 0.365E-05 0.000007 0.956E-08 17.4549 + 1947 -14.457750 0.168E-06 0.001138 0.334E-05 0.000007 0.892E-08 18.4665 + 2375 -14.457750 0.151E-06 0.001137 0.302E-05 0.000007 0.792E-08 19.5201 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.273506 GB ] [ VIRT MEM : 6.158184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1070.822319 s ] [ CPU TIME: 29449.110171 s ] <<<<< .. + +* Number of generators 42589 +* Number of comb teeth 4 + +.. >>>>> [ RES MEM : 3.273506 GB ] [ VIRT MEM : 6.158184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1070.853030 s ] [ CPU TIME: 29449.964848 s ] <<<<< .. + +* Number of selectors 42589 +* pt2_n_tasks_max 5 +* Number of tasks 42727 +* Number of fragmented tasks 42 +* Number of threads for PT2 28 +* Memory (Gb) 0.5386227295920253 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.402573 0.250E-05 0.000344 0.406E-04 0.000002 0.156E-06 2.9537 + 14 -14.402572 0.493E-06 0.000330 0.819E-05 0.000002 0.309E-07 3.9950 + 120 -14.402574 0.357E-06 0.000370 0.582E-05 0.000002 0.222E-07 5.3520 + 274 -14.402575 0.248E-06 0.000376 0.405E-05 0.000002 0.153E-07 6.3750 + 427 -14.402575 0.187E-06 0.000374 0.311E-05 0.000002 0.114E-07 7.8770 + 786 -14.402575 0.140E-06 0.000374 0.235E-05 0.000002 0.849E-08 8.8999 + 994 -14.402575 0.125E-06 0.000374 0.212E-05 0.000002 0.757E-08 9.9437 + 1400 -14.402574 0.101E-06 0.000372 0.171E-05 0.000002 0.609E-08 11.1850 + 1761 -14.402574 0.911E-07 0.000373 0.155E-05 0.000002 0.546E-08 12.2460 + 2373 -14.402574 0.791E-07 0.000373 0.134E-05 0.000002 0.474E-08 13.3046 + 2883 -14.402574 0.707E-07 0.000373 0.120E-05 0.000002 0.425E-08 14.3279 + 3565 -14.402574 0.643E-07 0.000373 0.109E-05 0.000002 0.386E-08 15.4468 + 4479 -14.402574 0.582E-07 0.000373 0.989E-06 0.000002 0.349E-08 16.4594 + 5308 -14.402574 0.537E-07 0.000373 0.915E-06 0.000002 0.321E-08 17.4604 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.240837 GB ] [ VIRT MEM : 6.128513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1089.289277 s ] [ CPU TIME: 29958.260204 s ] <<<<< .. + +* Number of generators 58870 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 3.240837 GB ] [ VIRT MEM : 6.128513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1089.339374 s ] [ CPU TIME: 29959.623762 s ] <<<<< .. + +* Number of selectors 58870 +* pt2_n_tasks_max 6 +* Number of tasks 59174 +* Number of fragmented tasks 176 +* Number of threads for PT2 28 +* Memory (Gb) 0.5547550652176142 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390258 0.999E-05 0.000818 0.211E-03 0.000004 0.427E-06 3.6862 + 12 -14.390246 0.296E-05 0.000589 0.495E-04 0.000004 0.184E-06 4.7030 + 29 -14.390247 0.120E-05 0.000602 0.197E-04 0.000004 0.765E-07 5.8089 + 45 -14.390249 0.761E-06 0.000635 0.121E-04 0.000004 0.498E-07 6.8687 + 86 -14.390251 0.344E-06 0.000667 0.590E-05 0.000004 0.211E-07 8.0300 + 155 -14.390251 0.345E-06 0.000675 0.582E-05 0.000004 0.216E-07 9.5479 + 218 -14.390251 0.280E-06 0.000678 0.479E-05 0.000004 0.173E-07 10.7470 + 336 -14.390252 0.959E-07 0.000679 0.166E-05 0.000004 0.566E-08 11.7546 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.232914 GB ] [ VIRT MEM : 6.125095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1102.751809 s ] [ CPU TIME: 30331.243141 s ] <<<<< .. + +* Number of generators 59134 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 3.232914 GB ] [ VIRT MEM : 6.125095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1102.786500 s ] [ CPU TIME: 30332.208862 s ] <<<<< .. + +* Number of selectors 59134 +* pt2_n_tasks_max 6 +* Number of tasks 59416 +* Number of fragmented tasks 154 +* Number of threads for PT2 28 +* Memory (Gb) 0.5550120181590319 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390276 0.179E-04 0.001153 0.372E-03 0.000005 0.792E-06 3.6116 + 14 -14.390255 0.445E-05 0.000741 0.808E-04 0.000004 0.242E-06 4.6945 + 27 -14.390253 0.306E-05 0.000713 0.536E-04 0.000004 0.178E-06 6.1716 + 62 -14.390253 0.145E-05 0.000709 0.247E-04 0.000004 0.881E-07 7.6949 + 124 -14.390252 0.741E-06 0.000687 0.126E-04 0.000004 0.452E-07 8.7325 + 182 -14.390252 0.633E-06 0.000685 0.106E-04 0.000004 0.391E-07 9.7634 + 271 -14.390252 0.162E-06 0.000681 0.256E-05 0.000004 0.106E-07 10.8109 + 426 -14.390252 0.131E-06 0.000682 0.213E-05 0.000004 0.831E-08 12.2239 + 674 -14.390252 0.100E-06 0.000681 0.174E-05 0.000004 0.610E-08 13.9113 + 913 -14.390252 0.914E-07 0.000682 0.158E-05 0.000004 0.551E-08 15.1379 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.282211 GB ] [ VIRT MEM : 6.170067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1119.269650 s ] [ CPU TIME: 30789.162044 s ] <<<<< .. + +* Number of generators 58758 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 3.282211 GB ] [ VIRT MEM : 6.170067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1119.303980 s ] [ CPU TIME: 30790.117639 s ] <<<<< .. + +* Number of selectors 58758 +* pt2_n_tasks_max 6 +* Number of tasks 59038 +* Number of fragmented tasks 116 +* Number of threads for PT2 28 +* Memory (Gb) 0.5546460846811533 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390256 0.921E-05 0.000774 0.135E-03 0.000005 0.670E-06 3.7536 + 11 -14.390255 0.675E-05 0.000776 0.110E-03 0.000005 0.432E-06 5.0898 + 26 -14.390254 0.407E-05 0.000763 0.682E-04 0.000005 0.250E-06 6.1075 + 54 -14.390253 0.124E-05 0.000750 0.194E-04 0.000005 0.837E-07 7.5112 + 125 -14.390252 0.461E-06 0.000737 0.716E-05 0.000005 0.311E-07 8.7128 + 185 -14.390252 0.383E-06 0.000737 0.599E-05 0.000005 0.256E-07 9.8256 + 293 -14.390252 0.137E-06 0.000746 0.234E-05 0.000005 0.831E-08 10.9554 + 443 -14.390252 0.107E-06 0.000744 0.180E-05 0.000005 0.654E-08 12.0420 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.275372 GB ] [ VIRT MEM : 6.161213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.759445 s ] [ CPU TIME: 31162.752018 s ] <<<<< .. + +* Number of generators 59130 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 3.275372 GB ] [ VIRT MEM : 6.161213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.794061 s ] [ CPU TIME: 31163.680927 s ] <<<<< .. + +* Number of selectors 59130 +* pt2_n_tasks_max 6 +* Number of tasks 59432 +* Number of fragmented tasks 178 +* Number of threads for PT2 28 +* Memory (Gb) 0.5550081249326467 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390252 0.186E-04 0.000750 0.314E-03 0.000005 0.110E-05 3.5978 + 14 -14.390258 0.583E-05 0.000839 0.101E-03 0.000005 0.341E-06 4.9757 + 30 -14.390252 0.404E-05 0.000754 0.691E-04 0.000005 0.246E-06 6.3369 + 77 -14.390253 0.139E-05 0.000773 0.243E-04 0.000005 0.830E-07 7.5311 + 118 -14.390252 0.675E-06 0.000754 0.113E-04 0.000005 0.419E-07 8.7945 + 214 -14.390252 0.218E-06 0.000757 0.384E-05 0.000005 0.126E-07 10.2479 + 349 -14.390252 0.155E-06 0.000756 0.269E-05 0.000005 0.916E-08 11.4887 + 488 -14.390252 0.123E-06 0.000755 0.212E-05 0.000005 0.733E-08 12.5036 + 718 -14.390252 0.928E-07 0.000754 0.161E-05 0.000005 0.552E-08 14.0630 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.272575 GB ] [ VIRT MEM : 6.155647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1148.128271 s ] [ CPU TIME: 31588.204385 s ] <<<<< .. + +* Number of generators 58205 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 3.272575 GB ] [ VIRT MEM : 6.155647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1148.161340 s ] [ CPU TIME: 31589.124961 s ] <<<<< .. + +* Number of selectors 58205 +* pt2_n_tasks_max 6 +* Number of tasks 58449 +* Number of fragmented tasks 96 +* Number of threads for PT2 28 +* Memory (Gb) 0.5541078461334109 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390252 0.135E-04 0.000759 0.207E-03 0.000005 0.901E-06 3.5807 + 8 -14.390248 0.575E-05 0.000716 0.902E-04 0.000005 0.384E-06 4.7436 + 27 -14.390250 0.214E-05 0.000771 0.352E-04 0.000005 0.139E-06 6.1388 + 48 -14.390252 0.113E-05 0.000798 0.172E-04 0.000005 0.764E-07 7.1389 + 106 -14.390252 0.492E-06 0.000797 0.759E-05 0.000005 0.333E-07 8.4155 + 170 -14.390252 0.277E-06 0.000807 0.468E-05 0.000005 0.169E-07 10.0830 + 297 -14.390252 0.223E-06 0.000808 0.379E-05 0.000005 0.135E-07 11.1458 + 539 -14.390252 0.149E-06 0.000805 0.261E-05 0.000005 0.884E-08 13.0269 + 807 -14.390252 0.111E-06 0.000803 0.192E-05 0.000005 0.656E-08 14.3107 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.921995838884914E-006 9.996796032872378E-011 -4.670035504278852E-011 + -3.653924529060928E-015 1.004757571040102E-006 1.057266344611827E-008 + 5.625629566266438E-009 4.425475396672518E-008 1.862385439513675E-008 + 4.248985228311558E-009 + 9.996796032872378E-011 5.696471485595474E-006 9.678158051917933E-010 + -2.991538497107531E-008 -3.198771464914546E-009 5.729548839707156E-010 + 6.438159401353063E-010 -4.725603416358070E-010 3.156435410565543E-010 + 4.248473779612534E-010 + -4.670035504278852E-011 9.678158051917933E-010 5.953360182598819E-006 + 2.637871935805565E-008 -1.085080250972642E-010 -6.333212070152221E-011 + -1.630996670028986E-011 -2.545713999947014E-010 2.122914122085862E-011 + 2.497543104088911E-012 + -3.653924529060928E-015 -2.991538497107531E-008 2.637871935805565E-008 + 6.935036381764698E-006 6.028815549379862E-012 1.569419832509218E-011 + 7.471839987337435E-012 -2.896995206107763E-012 3.007686355799981E-012 + 4.623716020752481E-012 + 1.004757571040102E-006 -3.198771464914546E-009 -1.085080250972642E-010 + 6.028815549379862E-012 2.459944830788221E-006 5.504502890822961E-009 + 1.491518952980071E-008 2.349055461401089E-008 -3.719842817034141E-010 + -2.356286063497659E-009 + 1.057266344611827E-008 5.729548839707156E-010 -6.333212070152221E-011 + 1.569419832509218E-011 5.504502890822961E-009 4.046224734048009E-006 + -1.261991215303673E-008 -1.035059722514344E-008 1.047805289866754E-008 + -3.761794107233138E-009 + 5.625629566266438E-009 6.438159401353063E-010 -1.630996670028986E-011 + 7.471839987337435E-012 1.491518952980071E-008 -1.261991215303673E-008 + 4.116749455883406E-006 1.608367800450322E-008 1.099200789050173E-008 + -1.039665480926757E-008 + 4.425475396672518E-008 -4.725603416358070E-010 -2.545713999947014E-010 + -2.896995206107763E-012 2.349055461401089E-008 -1.035059722514344E-008 + 1.608367800450322E-008 4.584993955223561E-006 1.066200831292144E-008 + -8.587519697275705E-009 + 1.862385439513675E-008 3.156435410565543E-010 2.122914122085862E-011 + 3.007686355799981E-012 -3.719842817034141E-010 1.047805289866754E-008 + 1.099200789050173E-008 1.066200831292144E-008 4.657931478334656E-006 + -3.021680007753012E-008 + 4.248985228311558E-009 4.248473779612534E-010 2.497543104088911E-012 + 4.623716020752481E-012 -2.356286063497659E-009 -3.761794107233138E-009 + -1.039665480926757E-008 -8.587519697275705E-009 -3.021680007753012E-008 + 4.799938740459785E-006 + ------- + +.. >>>>> [ RES MEM : 3.192215 GB ] [ VIRT MEM : 5.956562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.069172 s ] [ CPU TIME: 32029.408986 s ] <<<<< .. + +* Number of generators 121927 +* Number of comb teeth 19 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.530548 3.430437 2.081428 + 1.870876 2.762074 2.956812 5.788449 4.785819 + 2.725073 + +.. >>>>> [ RES MEM : 3.192215 GB ] [ VIRT MEM : 5.956562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.114476 s ] [ CPU TIME: 32030.627168 s ] <<<<< .. + +* Number of selectors 121927 +* pt2_n_tasks_max 8 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.530548 3.430437 2.081428 + 1.870876 2.762074 2.956812 5.788449 4.785819 + 2.725073 +* Correlation ratio 0.9995480168143729 + +Summary at N_det = 128757 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.65164145 -14.45767967 -14.45767682 -14.45766691 -14.40254674 -14.39020245 -14.39020208 -14.39019778 -14.39019680 -14.39019385 +# Excit. (au) 0.00000000 0.19396178 0.19396464 0.19397454 0.24909472 0.26143901 0.26143937 0.26144367 0.26144465 0.26144761 +# Excit. (eV) 0.00000000 5.27797105 5.27804863 5.27831826 6.77821514 7.11412052 7.11413043 7.11424745 7.11427414 7.11435456 +# PT2 -0.00003561 0.00000007 -0.00006858 0.00000014 -0.00007182 0.00000013 -0.00008289 0.00000015 -0.00002775 0.00000005 -0.00004919 0.00000009 -0.00004970 0.00000014 -0.00005427 0.00000010 -0.00005527 0.00000013 -0.00005848 0.00000012 +# rPT2 -0.00003561 0.00000007 -0.00006858 0.00000014 -0.00007182 0.00000013 -0.00008289 0.00000015 -0.00002775 0.00000005 -0.00004919 0.00000009 -0.00004970 0.00000014 -0.00005427 0.00000010 -0.00005527 0.00000013 -0.00005848 0.00000012 +# +# E+PT2 -14.65167707 0.00000007 -14.45774825 0.00000014 -14.45774864 0.00000013 -14.45774980 0.00000015 -14.40257449 0.00000005 -14.39025163 0.00000009 -14.39025178 0.00000014 -14.39025206 0.00000010 -14.39025207 0.00000013 -14.39025233 0.00000012 +# E+rPT2 -14.65167706 0.00000007 -14.45774825 0.00000014 -14.45774864 0.00000013 -14.45774980 0.00000015 -14.40257449 0.00000005 -14.39025163 0.00000009 -14.39025178 0.00000014 -14.39025206 0.00000010 -14.39025207 0.00000013 -14.39025233 0.00000012 +# Excit. (au) 0.00000000 0.00000009 0.19392882 0.00000015 0.19392843 0.00000015 0.19392726 0.00000016 0.24910258 0.00000008 0.26142543 0.00000011 0.26142529 0.00000016 0.26142501 0.00000012 0.26142499 0.00000014 0.26142474 0.00000014 +# Excit. (eV) 0.00000000 0.00000254 5.27707401 0.00000413 5.27706331 0.00000398 5.27703172 0.00000445 6.77842899 0.00000231 7.11375112 0.00000307 7.11374717 0.00000424 7.11373960 0.00000315 7.11373910 0.00000388 7.11373219 0.00000380 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 128757 + N_states = 10 + N_sop = 29445 + + * State 1 + < S^2 > = 8.215382910255790E-013 + E = -14.6516414545022 + Variance = 5.050493928117638E-004 +/- 1.213758834871792E-006 + PT norm = 1.709384637489443E-003 +/- 1.107620724020355E-006 + PT2 = -3.561054334060737E-005 +/- 6.603755439611072E-008 + rPT2 = -3.561043928705195E-005 +/- 6.603736143521540E-008 + E+PT2 = -14.6516770650455 +/- 6.603755439611072E-008 + E+rPT2 = -14.6516770649415 +/- 6.603736143521540E-008 + + * State 2 + < S^2 > = 5.682425064965544E-011 + E = -14.4576796698682 + Variance = 9.436395727229468E-004 +/- 2.702414003854545E-006 + PT norm = 2.386728196840912E-003 +/- 1.511498971238769E-006 + PT2 = -6.857618636744347E-005 +/- 1.364916000414034E-007 + rPT2 = -6.857579572737851E-005 +/- 1.364908225253249E-007 + E+PT2 = -14.4577482460545 +/- 1.364916000414034E-007 + E+rPT2 = -14.4577482456639 +/- 1.364908225253249E-007 + + * State 3 + < S^2 > = 4.030125190988429E-011 + E = -14.4576768189002 + Variance = 9.885938227545635E-004 +/- 2.509199574399040E-006 + PT norm = 2.439950856595029E-003 +/- 1.448720758609539E-006 + PT2 = -7.182069179094746E-005 +/- 1.305545445096509E-007 + rPT2 = -7.182026421904615E-005 +/- 1.305537672760511E-007 + E+PT2 = -14.4577486395920 +/- 1.305545445096509E-007 + E+rPT2 = -14.4577486391644 +/- 1.305537672760511E-007 + + * State 4 + < S^2 > = 1.855170905254270E-011 + E = -14.4576669102920 + Variance = 1.137433087285895E-003 +/- 2.985967483551671E-006 + PT norm = 2.633445724096986E-003 +/- 1.492032531020015E-006 + PT2 = -8.288997474508667E-005 +/- 1.495530581976048E-007 + rPT2 = -8.288939990408267E-005 +/- 1.495520210488979E-007 + E+PT2 = -14.4577498002668 +/- 1.495530581976048E-007 + E+rPT2 = -14.4577497996919 +/- 1.495520210488979E-007 + + * State 5 + < S^2 > = -4.412806614764643E-012 + E = -14.4025467377648 + Variance = 3.733418173960189E-004 +/- 9.069406974162877E-007 + PT norm = 1.568421126734852E-003 +/- 1.014307136592477E-006 + PT2 = -2.775154219273099E-005 +/- 5.321050077230942E-008 + rPT2 = -2.775147392563616E-005 +/- 5.321036987773510E-008 + E+PT2 = -14.4025744893070 +/- 5.321050077230942E-008 + E+rPT2 = -14.4025744892387 +/- 5.321036987773510E-008 + + * State 6 + < S^2 > = -1.511567732280875E-012 + E = -14.3902024472249 + Variance = 6.800745081272110E-004 +/- 1.686687014311986E-006 + PT norm = 2.011522988694886E-003 +/- 1.297079271936988E-006 + PT2 = -4.918607601295308E-005 +/- 9.151137728277889E-008 + rPT2 = -4.918587699584101E-005 +/- 9.151100700867889E-008 + E+PT2 = -14.3902516333009 +/- 9.151137728277889E-008 + E+rPT2 = -14.3902516331019 +/- 9.151100700867889E-008 + + * State 7 + < S^2 > = 1.995128156196240E-012 + E = -14.3902020831933 + Variance = 6.861885075591245E-004 +/- 3.035760129746128E-006 + PT norm = 2.028977440949851E-003 +/- 1.710003721934486E-006 + PT2 = -4.969520884828269E-005 +/- 1.411651039802073E-007 + rPT2 = -4.969500426640092E-005 +/- 1.411645228412348E-007 + E+PT2 = -14.3902517784021 +/- 1.411651039802073E-007 + E+rPT2 = -14.3902517781976 +/- 1.411645228412348E-007 + + * State 8 + < S^2 > = 3.467031115219827E-012 + E = -14.3901977828269 + Variance = 7.429430327521791E-004 +/- 1.598581991677799E-006 + PT norm = 2.141259899036911E-003 +/- 1.365745945323387E-006 + PT2 = -5.427381037532055E-005 +/- 9.522779032246310E-008 + rPT2 = -5.427356153136900E-005 +/- 9.522735370562199E-008 + E+PT2 = -14.3902520566372 +/- 9.522779032246310E-008 + E+rPT2 = -14.3902520563884 +/- 9.522735370562199E-008 + + * State 9 + < S^2 > = 1.701266555016687E-012 + E = -14.3901968019588 + Variance = 7.567825049560495E-004 +/- 2.645620501326390E-006 + PT norm = 2.158224149233498E-003 +/- 1.490186707845189E-006 + PT2 = -5.527290032827659E-005 +/- 1.264321625614738E-007 + rPT2 = -5.527264287209347E-005 +/- 1.264315736518671E-007 + E+PT2 = -14.3902520748591 +/- 1.264321625614738E-007 + E+rPT2 = -14.3902520746017 +/- 1.264315736518671E-007 + + * State 10 + < S^2 > = -1.272336817208903E-011 + E = -14.3901938467656 + Variance = 8.062216342545213E-004 +/- 2.342444804190231E-006 + PT norm = 2.190876249462709E-003 +/- 1.559778866590828E-006 + PT2 = -5.848219335139672E-005 +/- 1.229804121826383E-007 + rPT2 = -5.848191264179861E-005 +/- 1.229798218870269E-007 + E+PT2 = -14.3902523289590 +/- 1.229804121826383E-007 + E+rPT2 = -14.3902523286783 +/- 1.229798218870269E-007 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.193961784633997 5.27797105493164 + Delta E = 0.193964635601969 5.27804863375194 + Delta E = 0.193974544210151 5.27831826081937 + Delta E = 0.249094716737403 6.77821513839574 + Delta E = 0.261439007277302 7.11412052453246 + Delta E = 0.261439371308882 7.11413043034018 + Delta E = 0.261443671675313 7.11424744931683 + Delta E = 0.261444652543350 7.11427414010605 + Delta E = 0.261447607736521 7.11435455503958 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.193928818990970 5.27707401374371 + Delta E = 0.193928425453518 5.27706330504002 + Delta E = 0.193927264778747 5.27703172145845 + Delta E = 0.249102575738551 6.77842899279318 + Delta E = 0.261425431744629 7.11375111532830 + Delta E = 0.261425286643374 7.11374716692049 + Delta E = 0.261425008408278 7.11373959575493 + Delta E = 0.261424990186363 7.11373909991116 + Delta E = 0.261424736086510 7.11373218549930 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.193928819277556 5.27707402154213 + Delta E = 0.193928425777037 5.27706331384340 + Delta E = 0.193927265249535 5.27703173426923 + Delta E = 0.249102575702765 6.77842899181938 + Delta E = 0.261425431839593 7.11375111791239 + Delta E = 0.261425286743902 7.11374716965601 + Delta E = 0.261425008553068 7.11373959969488 + Delta E = 0.261424990339765 7.11373910408546 + Delta E = 0.261424736263166 7.11373219030636 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.6591732565426 + Vee = 4.39716615928095 + Vecp = 0.000000000000000E+000 + T = 14.6103656427595 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0590606778017 + Vee = 4.18399314580738 + Vecp = 0.000000000000000E+000 + T = 14.4173878621262 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0590158287904 + Vee = 4.18399384116621 + Vecp = 0.000000000000000E+000 + T = 14.4173451687240 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0590353854110 + Vee = 4.18403766088455 + Vecp = 0.000000000000000E+000 + T = 14.4173308142344 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4988962135966 + Vee = 3.72901097923793 + Vecp = 0.000000000000000E+000 + T = 14.3673384965939 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8388777867328 + Vee = 4.08725019254923 + Vecp = 0.000000000000000E+000 + T = 14.3614251469587 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8388657744985 + Vee = 4.08723999074507 + Vecp = 0.000000000000000E+000 + T = 14.3614237005601 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8389320906856 + Vee = 4.08727610865849 + Vecp = 0.000000000000000E+000 + T = 14.3614581992003 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8388952155637 + Vee = 4.08727349754922 + Vecp = 0.000000000000000E+000 + T = 14.3614249160556 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8388462588531 + Vee = 4.08726290985688 + Vecp = 0.000000000000000E+000 + T = 14.3613895022306 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0001 -14.65167466 + -0.0005 -14.65167450 + -0.0009 -14.65167551 + -0.0023 -14.65166162 + -0.0043 -14.65166913 + -0.0073 -14.65166493 + -0.0158 -14.65160735 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0002 -14.45774268 0.19393197 5.27715988 + -0.0005 -14.45774338 0.19393112 5.27713669 + -0.0011 -14.45774557 0.19392995 5.27710466 + -0.0025 -14.45774189 0.19391973 5.27682671 + -0.0046 -14.45773296 0.19393617 5.27727404 + -0.0084 -14.45769954 0.19396538 5.27806901 + -0.0157 -14.45758355 0.19402380 5.27965852 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0002 -14.45774253 0.19393213 5.27716398 + -0.0005 -14.45774448 0.19393003 5.27710684 + -0.0012 -14.45774495 0.19393057 5.27712153 + -0.0026 -14.45774342 0.19391821 5.27678527 + -0.0050 -14.45772756 0.19394157 5.27742104 + -0.0088 -14.45769694 0.19396799 5.27813987 + -0.0136 -14.45777810 0.19382925 5.27436472 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0002 -14.45774296 0.19393170 5.27715231 + -0.0006 -14.45774426 0.19393024 5.27711280 + -0.0013 -14.45774714 0.19392837 5.27706174 + -0.0028 -14.45774147 0.19392016 5.27683836 + -0.0050 -14.45773577 0.19393336 5.27719761 + -0.0096 -14.45770194 0.19396299 5.27800373 + -0.0142 -14.45775104 0.19385631 5.27510091 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.40257264 0.24910202 6.77841395 + -0.0003 -14.40257397 0.24910053 6.77837327 + -0.0007 -14.40257633 0.24909918 6.77833671 + -0.0014 -14.40257755 0.24908408 6.77792557 + -0.0034 -14.40256208 0.24910706 6.77855089 + -0.0061 -14.40259016 0.24907476 6.77767219 + -0.0108 -14.40261001 0.24899734 6.77556545 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0002 -14.39024881 0.26142585 7.11376244 + -0.0007 -14.39024876 0.26142574 7.11375961 + -0.0014 -14.39024869 0.26142682 7.11378891 + -0.0030 -14.39025568 0.26140595 7.11322091 + -0.0053 -14.39026521 0.26140393 7.11316591 + -0.0075 -14.39029941 0.26136551 7.11212065 + -0.0110 -14.39199940 0.25960795 7.06429483 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0002 -14.39024931 0.26142535 7.11374883 + -0.0008 -14.39024697 0.26142753 7.11380835 + -0.0015 -14.39025194 0.26142357 7.11370037 + -0.0034 -14.39025443 0.26140719 7.11325478 + -0.0059 -14.39026914 0.26139999 7.11305881 + -0.0079 -14.39029862 0.26136631 7.11214230 + -0.0111 -14.39199652 0.25961083 7.06437328 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0002 -14.39024921 0.26142545 7.11375153 + -0.0086 -14.39024535 0.26142915 7.11385228 + -0.0011 -14.38598435 0.26569116 7.22982751 + -0.0023 -14.38390082 0.26776081 7.28614558 + -0.0042 -14.38307659 0.26859255 7.30877832 + -0.0073 -14.38342971 0.26823522 7.29905496 + -0.0119 -14.38404743 0.26755992 7.28067908 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0020 -14.39024749 0.26142716 7.11379828 + -0.0004 -14.38363602 0.26803848 7.29370132 + -0.0012 -14.38223654 0.26943897 7.33181068 + -0.0024 -14.38363234 0.26802929 7.29345128 + -0.0042 -14.38407458 0.26759455 7.28162155 + -0.0072 -14.38343597 0.26822895 7.29888446 + -0.0314 -14.38006034 0.27154701 7.38917335 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0061 -14.39024730 0.26142736 7.11380361 + -0.0004 -14.38356130 0.26811320 7.29573473 + -0.0012 -14.38109985 0.27057566 7.36274165 + -0.0025 -14.37988346 0.27177816 7.39546344 + -0.0045 -14.37993619 0.27173294 7.39423289 + -0.0073 -14.38093370 0.27073122 7.36697466 + -0.0369 -14.37966275 0.27194461 7.39999255 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3358 +* Number of unique beta determinants 3358 + +.. >>>>> [ RES MEM : 3.284447 GB ] [ VIRT MEM : 6.040646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1191.991908 s ] [ CPU TIME: 32801.966926 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 258805 +* Number of threads for diagonalization 28 +* Memory(Gb) 3.642714660614729 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.6167608427 0.005209 0.144E+00 -14.4576661512 0.000004 0.105E-04 -14.4576599373 0.000005 0.125E-04 -14.4575770979 0.000315 0.395E-03 -14.3810734749 0.003670 0.297E-01 -14.3696604854 0.023676 0.143E+00 -14.3597478863 0.097315 0.406E+00 -14.3578061300 0.098274 0.479E+00 -14.2478484760 0.000839 0.148E+01 -14.2475540328 0.003480 0.175E+01 + 1 -14.6477245663 0.000530 0.394E-02 -14.4577194651 0.000001 0.414E-05 -14.4577178596 0.000001 0.254E-05 -14.4577028564 0.000024 0.787E-04 -14.3891088035 0.002008 0.285E+00 -14.3872060888 0.003245 0.259E-01 -14.3864102311 0.004032 0.852E-01 -14.3852469979 0.003260 0.107E+00 -14.3577757313 0.026120 0.454E+01 -14.3429702810 0.320758 0.466E+02 + 2 -14.6511934875 0.000060 0.126E-03 -14.4577219712 0.000000 0.402E-06 -14.4577207398 0.000000 0.482E-06 -14.4577158447 0.000003 0.264E-04 -14.3899447019 0.000295 0.852E-02 -14.3897286082 0.000361 0.349E-02 -14.3895181157 0.000340 0.348E-02 -14.3892530256 0.000533 0.286E-01 -14.3852948133 0.001535 0.474E-01 -14.3478371566 0.029744 0.599E+01 + 3 -14.6515578607 0.000016 0.225E-04 -14.4577222620 0.000000 0.377E-07 -14.4577210861 0.000000 0.462E-07 -14.4577172018 0.000000 0.407E-06 -14.3918145184 0.003185 0.325E+00 -14.3901589488 0.000047 0.827E-03 -14.3901107051 0.000058 0.525E-03 -14.3900731076 0.000088 0.401E-02 -14.3900061283 0.000349 0.217E-01 -14.3892904320 0.000841 0.833E-01 + 4 -14.6516346904 0.000005 0.400E-05 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================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.965916 GB ] [ VIRT MEM : 9.612003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2280.480981 s ] [ CPU TIME: 62933.191499 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.880848 GB ] [ VIRT MEM : 6.526054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2280.490970 s ] [ CPU TIME: 62933.471239 s ] <<<<< .. + +* Energy of state 1 -14.65166480771613 +* S^2 of state 1 0.2958553054343256E-11 +* Energy of state 2 -14.45772235210159 +* S^2 of state 2 -0.6540270515549802E-13 +* Energy of state 3 -14.45772120453465 +* S^2 of state 3 0.1218028043373467E-13 +* Energy of state 4 -14.45771753856266 +* S^2 of state 4 -0.2159514435580168E-13 +* Energy of state 5 -14.40256540773086 +* S^2 of state 5 0.1103385680790121E-09 +* Energy of state 6 -14.39023659252899 +* S^2 of state 6 0.4131652396566006E-10 +* Energy of state 7 -14.39023593800881 +* S^2 of state 7 0.6712237802752561E-11 +* Energy of state 8 -14.39023460268554 +* S^2 of state 8 0.1458878382763594E-10 +* Energy of state 9 -14.39023412020646 +* S^2 of state 9 -0.3851420306195770E-11 +* Energy of state 10 -14.39023378418517 +* S^2 of state 10 0.1162627575372868E-10 +* Saved determinants 258805 +* Saved determinants 258805 + +.. >>>>> [ RES MEM : 3.371964 GB ] [ VIRT MEM : 6.007706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2290.574185 s ] [ CPU TIME: 62994.876215 s ] <<<<< .. + +* Number of generators 245414 +* Number of comb teeth 19 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.626879 3.857761 2.070355 + 1.871026 5.987402 5.022600 2.595181 2.995394 + 4.408556 + +.. >>>>> [ RES MEM : 3.382099 GB ] [ VIRT MEM : 6.022163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2290.777323 s ] [ CPU TIME: 63000.557951 s ] <<<<< .. + +* Number of selectors 245414 +* pt2_n_tasks_max 8 +* PT2 Energy denominator -14.65166480771613 +* PT2 Energy denominator -14.45772235210159 +* PT2 Energy denominator -14.45772120453465 +* PT2 Energy denominator -14.45771753856266 +* PT2 Energy denominator -14.40256540773086 +* PT2 Energy denominator -14.39023659252899 +* PT2 Energy denominator -14.39023593800881 +* PT2 Energy denominator -14.39023460268554 +* PT2 Energy denominator -14.39023412020646 +* PT2 Energy denominator -14.39023378418517 + +.. >>>>> [ RES MEM : 3.420265 GB ] [ VIRT MEM : 6.060547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2290.861764 s ] [ CPU TIME: 63002.921686 s ] <<<<< .. + +* Number of generators 97977 +* Number of comb teeth 5 + +.. >>>>> [ RES MEM : 3.420265 GB ] [ VIRT MEM : 6.060547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2290.911895 s ] [ CPU TIME: 63004.319203 s ] <<<<< .. + +* Number of selectors 97977 +* pt2_n_tasks_max 8 +* Number of tasks 98159 +* Number of fragmented tasks 38 +* Number of threads for PT2 28 +* Memory (Gb) 0.2900289699062705 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.651672 0.177E-05 0.000109 0.353E-04 0.000001 0.913E-07 4.8051 + 7 -14.651675 0.166E-05 0.000147 0.283E-04 0.000001 0.101E-06 6.0706 + 19 -14.651675 0.808E-06 0.000156 0.139E-04 0.000001 0.487E-07 7.2161 + 30 -14.651675 0.683E-06 0.000161 0.119E-04 0.000001 0.403E-07 8.6165 + 67 -14.651674 0.179E-06 0.000146 0.321E-05 0.000001 0.102E-07 10.5942 + 136 -14.651675 0.139E-06 0.000149 0.244E-05 0.000001 0.811E-08 11.9563 + 231 -14.651674 0.962E-07 0.000146 0.168E-05 0.000001 0.564E-08 13.7151 + 316 -14.651674 0.819E-07 0.000146 0.142E-05 0.000001 0.482E-08 15.3568 + 460 -14.651674 0.725E-07 0.000146 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<<<<< .. +.. >>>>> [ WALL TIME: 2346.716604 s ] [ CPU TIME: 64548.839662 s ] <<<<< .. + +* Number of selectors 103437 +* pt2_n_tasks_max 8 +* Number of tasks 103905 +* Number of fragmented tasks 126 +* Number of threads for PT2 28 +* Memory (Gb) 0.2953433431312442 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457736 0.135E-05 0.000189 0.217E-04 0.000001 0.899E-07 6.6517 + 6 -14.457743 0.313E-05 0.000306 0.564E-04 0.000002 0.176E-06 7.9169 + 15 -14.457742 0.150E-05 0.000281 0.263E-04 0.000001 0.874E-07 9.4104 + 31 -14.457741 0.637E-06 0.000278 0.111E-04 0.000001 0.383E-07 10.4191 + 51 -14.457742 0.839E-06 0.000286 0.143E-04 0.000002 0.501E-07 11.6638 + 79 -14.457742 0.795E-06 0.000294 0.138E-04 0.000002 0.465E-07 12.8559 + 121 -14.457743 0.642E-06 0.000297 0.112E-04 0.000002 0.378E-07 14.3922 + 160 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===================== ===================== =========== + 3 -14.457737 0.225E-05 0.000218 0.365E-04 0.000001 0.139E-06 6.9264 + 8 -14.457738 0.892E-06 0.000233 0.137E-04 0.000001 0.622E-07 8.3790 + 17 -14.457740 0.905E-06 0.000267 0.148E-04 0.000002 0.572E-07 9.4833 + 34 -14.457742 0.837E-06 0.000299 0.155E-04 0.000002 0.470E-07 10.7764 + 51 -14.457743 0.892E-06 0.000314 0.156E-04 0.000002 0.526E-07 11.9180 + 80 -14.457743 0.762E-06 0.000314 0.135E-04 0.000002 0.440E-07 13.1501 + 138 -14.457743 0.707E-06 0.000324 0.124E-04 0.000002 0.411E-07 14.7427 + 169 -14.457744 0.690E-06 0.000328 0.120E-04 0.000002 0.404E-07 15.8017 + 214 -14.457744 0.624E-06 0.000328 0.108E-04 0.000002 0.367E-07 16.9681 + 300 -14.457743 0.262E-06 0.000323 0.472E-05 0.000002 0.147E-07 17.9722 + 355 -14.457743 0.264E-06 0.000325 0.479E-05 0.000002 0.147E-07 19.1484 + 469 -14.457743 0.226E-06 0.000325 0.410E-05 0.000002 0.125E-07 20.6429 + 563 -14.457743 0.201E-06 0.000324 0.366E-05 0.000002 0.112E-07 21.6652 + 663 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+========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.457751 0.135E-04 0.000503 0.241E-03 0.000002 0.757E-06 6.7679 + 6 -14.457755 0.654E-05 0.000580 0.119E-03 0.000003 0.368E-06 8.1291 + 19 -14.457743 0.226E-05 0.000378 0.405E-04 0.000002 0.129E-06 9.2577 + 41 -14.457743 0.134E-05 0.000377 0.233E-04 0.000002 0.789E-07 10.3218 + 55 -14.457744 0.108E-05 0.000378 0.185E-04 0.000002 0.648E-07 11.3688 + 75 -14.457743 0.847E-06 0.000375 0.143E-04 0.000002 0.513E-07 12.5215 + 134 -14.457743 0.703E-06 0.000377 0.120E-04 0.000002 0.421E-07 14.4190 + 173 -14.457743 0.587E-06 0.000372 0.100E-04 0.000002 0.351E-07 15.7285 + 213 -14.457744 0.354E-06 0.000383 0.662E-05 0.000002 0.194E-07 16.8655 + 305 -14.457744 0.270E-06 0.000380 0.507E-05 0.000002 0.147E-07 17.9439 + 367 -14.457744 0.263E-06 0.000382 0.492E-05 0.000002 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======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390250 0.667E-06 0.000200 0.428E-05 0.000001 0.968E-07 6.6638 + 4 -14.390249 0.164E-05 0.000174 0.292E-04 0.000001 0.103E-06 8.2032 + 13 -14.390248 0.977E-06 0.000166 0.159E-04 0.000001 0.637E-07 9.2414 + 20 -14.390250 0.120E-05 0.000207 0.217E-04 0.000001 0.713E-07 10.9718 + 31 -14.390250 0.103E-05 0.000195 0.179E-04 0.000001 0.622E-07 12.4209 + 43 -14.390249 0.850E-06 0.000188 0.150E-04 0.000001 0.508E-07 13.5650 + 59 -14.390248 0.486E-06 0.000166 0.792E-05 0.000001 0.309E-07 14.5676 + 87 -14.390248 0.329E-06 0.000171 0.531E-05 0.000001 0.211E-07 15.7100 + 106 -14.390248 0.284E-06 0.000170 0.461E-05 0.000001 0.180E-07 16.7889 + 145 -14.390248 0.229E-06 0.000170 0.372E-05 0.000001 0.146E-07 17.8124 + 182 -14.390248 0.193E-06 0.000168 0.314E-05 0.000001 0.123E-07 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49.9308 + 4323 -14.390249 0.404E-07 0.000188 0.738E-06 0.000001 0.236E-08 51.2228 + 4625 -14.390249 0.385E-07 0.000188 0.701E-06 0.000001 0.225E-08 52.9144 + 4946 -14.390249 0.371E-07 0.000188 0.671E-06 0.000001 0.219E-08 54.0827 + 5225 -14.390249 0.356E-07 0.000187 0.643E-06 0.000001 0.210E-08 55.1013 + 5461 -14.390249 0.346E-07 0.000187 0.623E-06 0.000001 0.204E-08 56.1803 + 5767 -14.390249 0.334E-07 0.000187 0.601E-06 0.000001 0.198E-08 57.2629 + 6039 -14.390249 0.324E-07 0.000187 0.581E-06 0.000001 0.192E-08 58.2666 + 6274 -14.390249 0.317E-07 0.000187 0.567E-06 0.000001 0.188E-08 59.3250 + 6566 -14.390249 0.308E-07 0.000187 0.550E-06 0.000001 0.183E-08 60.3910 + 6867 -14.390249 0.300E-07 0.000187 0.535E-06 0.000001 0.179E-08 61.4022 + 7117 -14.390249 0.294E-07 0.000187 0.522E-06 0.000001 0.175E-08 62.4144 + 7440 -14.390249 0.288E-07 0.000187 0.513E-06 0.000001 0.172E-08 63.6472 + 7676 -14.390249 0.282E-07 0.000187 0.501E-06 0.000001 0.168E-08 64.7768 + 8057 -14.390249 0.275E-07 0.000187 0.490E-06 0.000001 0.164E-08 65.9719 + 8400 -14.390249 0.271E-07 0.000187 0.483E-06 0.000001 0.161E-08 66.9771 + 8704 -14.390249 0.266E-07 0.000187 0.473E-06 0.000001 0.159E-08 68.0631 + 8996 -14.390249 0.260E-07 0.000187 0.463E-06 0.000001 0.155E-08 69.0648 + 9299 -14.390249 0.260E-07 0.000187 0.468E-06 0.000001 0.154E-08 70.1555 + 9578 -14.390249 0.256E-07 0.000187 0.460E-06 0.000001 0.152E-08 71.1591 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.493786 GB ] [ VIRT MEM : 6.033737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2752.150925 s ] [ CPU TIME: 75769.823432 s ] <<<<< .. + +* Number of generators 130379 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 3.493786 GB ] [ VIRT MEM : 6.033737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2752.216816 s ] [ CPU TIME: 75771.664133 s ] <<<<< .. + +* Number of selectors 130379 +* pt2_n_tasks_max 8 +* Number of tasks 130721 +* Number of fragmented tasks 156 +* Number of threads for PT2 28 +* Memory (Gb) 0.3215661098435521 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390249 0.296E-05 0.000223 0.528E-04 0.000001 0.171E-06 6.6947 + 8 -14.390248 0.110E-05 0.000194 0.209E-04 0.000001 0.603E-07 7.7733 + 9 -14.390249 0.114E-05 0.000208 0.213E-04 0.000001 0.614E-07 8.8440 + 17 -14.390249 0.820E-06 0.000212 0.151E-04 0.000001 0.474E-07 10.6654 + 27 -14.390250 0.765E-06 0.000221 0.127E-04 0.000001 0.492E-07 11.7618 + 33 -14.390249 0.631E-06 0.000214 0.102E-04 0.000001 0.417E-07 12.7815 + 50 -14.390249 0.492E-06 0.000211 0.782E-05 0.000001 0.333E-07 13.8071 + 68 -14.390249 0.248E-06 0.000201 0.409E-05 0.000001 0.162E-07 14.9275 + 84 -14.390249 0.256E-06 0.000204 0.437E-05 0.000001 0.158E-07 16.1353 + 114 -14.390249 0.217E-06 0.000205 0.371E-05 0.000001 0.134E-07 17.2974 + 143 -14.390249 0.209E-06 0.000207 0.362E-05 0.000001 0.126E-07 18.6549 + 185 -14.390249 0.185E-06 0.000207 0.320E-05 0.000001 0.112E-07 19.9320 + 235 -14.390249 0.919E-07 0.000205 0.156E-05 0.000001 0.558E-08 21.2040 + 306 -14.390249 0.794E-07 0.000204 0.135E-05 0.000001 0.483E-08 22.4434 + 378 -14.390249 0.688E-07 0.000203 0.117E-05 0.000001 0.417E-08 23.5973 + 445 -14.390249 0.686E-07 0.000204 0.117E-05 0.000001 0.413E-08 24.6074 + 523 -14.390249 0.102E-06 0.000207 0.219E-05 0.000001 0.510E-08 25.7295 + 594 -14.390249 0.942E-07 0.000207 0.200E-05 0.000001 0.474E-08 26.8318 + 689 -14.390249 0.104E-06 0.000209 0.228E-05 0.000001 0.503E-08 27.9255 + 705 -14.390249 0.102E-06 0.000208 0.223E-05 0.000001 0.493E-08 29.2439 + 882 -14.390249 0.886E-07 0.000209 0.193E-05 0.000001 0.431E-08 30.6442 + 1047 -14.390249 0.766E-07 0.000208 0.165E-05 0.000001 0.378E-08 32.0837 + 1197 -14.390249 0.689E-07 0.000208 0.147E-05 0.000001 0.345E-08 33.1350 + 1335 -14.390249 0.650E-07 0.000208 0.138E-05 0.000001 0.327E-08 34.1898 + 1398 -14.390249 0.626E-07 0.000208 0.132E-05 0.000001 0.316E-08 35.6374 + 1600 -14.390249 0.627E-07 0.000209 0.134E-05 0.000001 0.313E-08 36.9187 + 1744 -14.390249 0.585E-07 0.000208 0.124E-05 0.000001 0.294E-08 37.9808 + 1983 -14.390249 0.528E-07 0.000208 0.111E-05 0.000001 0.269E-08 38.9816 + 2107 -14.390249 0.503E-07 0.000208 0.105E-05 0.000001 0.258E-08 40.0272 + 2316 -14.390249 0.469E-07 0.000207 0.974E-06 0.000001 0.243E-08 41.2289 + 2476 -14.390249 0.447E-07 0.000207 0.921E-06 0.000001 0.232E-08 42.2712 + 2651 -14.390249 0.433E-07 0.000207 0.892E-06 0.000001 0.225E-08 43.6178 + 2783 -14.390249 0.416E-07 0.000207 0.855E-06 0.000001 0.217E-08 45.1151 + 3079 -14.390249 0.410E-07 0.000207 0.851E-06 0.000001 0.211E-08 46.1377 + 3351 -14.390249 0.384E-07 0.000207 0.792E-06 0.000001 0.199E-08 47.1563 + 3539 -14.390249 0.368E-07 0.000207 0.756E-06 0.000001 0.192E-08 48.2732 + 3680 -14.390249 0.357E-07 0.000206 0.732E-06 0.000001 0.186E-08 49.4150 + 3911 -14.390249 0.343E-07 0.000206 0.702E-06 0.000001 0.179E-08 50.6001 + 4249 -14.390249 0.329E-07 0.000207 0.668E-06 0.000001 0.173E-08 51.6214 + 4296 -14.390249 0.326E-07 0.000207 0.662E-06 0.000001 0.172E-08 52.6350 + 4553 -14.390249 0.313E-07 0.000206 0.632E-06 0.000001 0.166E-08 53.7889 + 4841 -14.390249 0.299E-07 0.000206 0.601E-06 0.000001 0.159E-08 54.9981 + 5152 -14.390249 0.292E-07 0.000207 0.588E-06 0.000001 0.155E-08 56.0194 + 5416 -14.390249 0.281E-07 0.000206 0.564E-06 0.000001 0.150E-08 57.0992 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.536968 GB ] [ VIRT MEM : 6.076828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2810.181407 s ] [ CPU TIME: 77378.851062 s ] <<<<< .. + +* Number of generators 128978 +* Number of comb teeth 8 + +.. >>>>> [ RES MEM : 3.536968 GB ] [ VIRT MEM : 6.076828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2810.239832 s ] [ CPU TIME: 77380.481131 s ] <<<<< .. + +* Number of selectors 128978 +* pt2_n_tasks_max 8 +* Number of tasks 129350 +* Number of fragmented tasks 108 +* Number of threads for PT2 28 +* Memory (Gb) 0.3202025371044874 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390246 0.184E-05 0.000165 0.319E-04 0.000001 0.109E-06 6.6567 + 5 -14.390248 0.210E-05 0.000188 0.326E-04 0.000001 0.144E-06 7.9727 + 9 -14.390248 0.113E-05 0.000191 0.178E-04 0.000001 0.758E-07 9.2487 + 15 -14.390248 0.835E-06 0.000197 0.137E-04 0.000001 0.535E-07 10.5670 + 27 -14.390248 0.435E-06 0.000192 0.718E-05 0.000001 0.284E-07 11.7490 + 43 -14.390248 0.350E-06 0.000205 0.596E-05 0.000001 0.214E-07 13.0838 + 54 -14.390248 0.323E-06 0.000204 0.534E-05 0.000001 0.206E-07 14.1924 + 81 -14.390248 0.265E-06 0.000203 0.458E-05 0.000001 0.157E-07 15.2539 + 111 -14.390248 0.263E-06 0.000207 0.456E-05 0.000001 0.156E-07 16.4793 + 133 -14.390249 0.248E-06 0.000209 0.430E-05 0.000001 0.147E-07 17.4938 + 165 -14.390249 0.225E-06 0.000209 0.391E-05 0.000001 0.133E-07 18.7708 + 194 -14.390249 0.210E-06 0.000211 0.363E-05 0.000001 0.125E-07 20.0622 + 232 -14.390249 0.106E-06 0.000212 0.182E-05 0.000001 0.631E-08 21.2500 + 301 -14.390249 0.972E-07 0.000213 0.172E-05 0.000001 0.567E-08 22.3523 + 339 -14.390249 0.924E-07 0.000213 0.164E-05 0.000001 0.537E-08 23.7204 + 421 -14.390249 0.791E-07 0.000213 0.140E-05 0.000001 0.460E-08 25.3911 + 582 -14.390249 0.820E-07 0.000213 0.165E-05 0.000001 0.432E-08 26.9459 + 611 -14.390249 0.796E-07 0.000213 0.160E-05 0.000001 0.421E-08 28.1786 + 787 -14.390249 0.671E-07 0.000213 0.132E-05 0.000001 0.361E-08 29.1916 + 801 -14.390249 0.670E-07 0.000213 0.132E-05 0.000001 0.359E-08 30.4765 + 1012 -14.390249 0.558E-07 0.000212 0.109E-05 0.000001 0.303E-08 32.0787 + 1184 -14.390249 0.504E-07 0.000212 0.973E-06 0.000001 0.275E-08 33.5902 + 1346 -14.390249 0.466E-07 0.000212 0.890E-06 0.000001 0.257E-08 34.7064 + 1437 -14.390249 0.495E-07 0.000213 0.985E-06 0.000001 0.264E-08 35.7220 + 1552 -14.390249 0.488E-07 0.000213 0.984E-06 0.000001 0.257E-08 37.2996 + 1764 -14.390249 0.447E-07 0.000213 0.891E-06 0.000001 0.237E-08 38.5472 + 1933 -14.390249 0.424E-07 0.000213 0.836E-06 0.000001 0.228E-08 40.1917 + 2236 -14.390249 0.384E-07 0.000213 0.750E-06 0.000001 0.208E-08 41.5134 + 2434 -14.390249 0.367E-07 0.000213 0.711E-06 0.000001 0.200E-08 42.6481 + 2681 -14.390249 0.360E-07 0.000213 0.710E-06 0.000001 0.194E-08 44.0517 + 2836 -14.390249 0.344E-07 0.000213 0.677E-06 0.000001 0.185E-08 45.2413 + 3157 -14.390249 0.337E-07 0.000213 0.673E-06 0.000001 0.179E-08 46.2415 + 3289 -14.390249 0.331E-07 0.000213 0.658E-06 0.000001 0.176E-08 47.4577 + 3538 -14.390249 0.323E-07 0.000214 0.636E-06 0.000001 0.173E-08 48.5116 + 3766 -14.390249 0.310E-07 0.000214 0.609E-06 0.000001 0.168E-08 49.5123 + 3963 -14.390249 0.301E-07 0.000213 0.587E-06 0.000001 0.163E-08 50.5124 + 3965 -14.390249 0.301E-07 0.000213 0.587E-06 0.000001 0.163E-08 51.6141 + 4404 -14.390249 0.288E-07 0.000214 0.567E-06 0.000001 0.155E-08 52.8445 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.561562 GB ] [ VIRT MEM : 6.101517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2864.116197 s ] [ CPU TIME: 78873.543986 s ] <<<<< .. + +* Number of generators 128141 +* Number of comb teeth 7 + +.. >>>>> [ RES MEM : 3.561562 GB ] [ VIRT MEM : 6.101517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2864.175209 s ] [ CPU TIME: 78875.190328 s ] <<<<< .. + +* Number of selectors 128141 +* pt2_n_tasks_max 8 +* Number of tasks 128464 +* Number of fragmented tasks 131 +* Number of threads for PT2 28 +* Memory (Gb) 0.3193878496810794 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.390246 0.359E-05 0.000169 0.586E-04 0.000001 0.233E-06 6.9911 + 9 -14.390248 0.152E-05 0.000206 0.292E-04 0.000001 0.852E-07 8.7599 + 18 -14.390249 0.845E-06 0.000217 0.156E-04 0.000001 0.484E-07 10.2953 + 32 -14.390248 0.606E-06 0.000200 0.100E-04 0.000001 0.379E-07 11.3243 + 43 -14.390248 0.585E-06 0.000209 0.983E-05 0.000001 0.361E-07 12.4700 + 66 -14.390249 0.380E-06 0.000215 0.635E-05 0.000001 0.236E-07 14.1851 + 126 -14.390249 0.269E-06 0.000214 0.444E-05 0.000001 0.168E-07 16.1374 + 180 -14.390249 0.155E-06 0.000220 0.266E-05 0.000001 0.926E-08 17.2795 + 181 -14.390249 0.154E-06 0.000220 0.265E-05 0.000001 0.921E-08 18.9537 + 247 -14.390249 0.143E-06 0.000220 0.247E-05 0.000001 0.844E-08 19.9583 + 336 -14.390249 0.127E-06 0.000220 0.215E-05 0.000001 0.768E-08 23.2214 + 461 -14.390249 0.108E-06 0.000220 0.181E-05 0.000001 0.658E-08 24.4298 + 651 -14.390249 0.910E-07 0.000220 0.152E-05 0.000001 0.562E-08 25.6409 + 699 -14.390249 0.863E-07 0.000220 0.144E-05 0.000001 0.533E-08 26.6579 + 731 -14.390249 0.839E-07 0.000220 0.140E-05 0.000001 0.518E-08 27.9294 + 909 -14.390249 0.768E-07 0.000221 0.128E-05 0.000001 0.476E-08 29.0608 + 1037 -14.390249 0.748E-07 0.000221 0.130E-05 0.000001 0.451E-08 30.8914 + 1206 -14.390249 0.695E-07 0.000220 0.122E-05 0.000001 0.416E-08 31.8997 + 1387 -14.390249 0.635E-07 0.000220 0.111E-05 0.000001 0.380E-08 33.2121 + 1532 -14.390249 0.600E-07 0.000219 0.104E-05 0.000001 0.361E-08 34.3280 + 1624 -14.390249 0.578E-07 0.000219 0.100E-05 0.000001 0.347E-08 35.7089 + 1851 -14.390249 0.533E-07 0.000219 0.920E-06 0.000001 0.322E-08 36.8660 + 1988 -14.390249 0.511E-07 0.000219 0.882E-06 0.000001 0.309E-08 38.0556 + 2156 -14.390249 0.489E-07 0.000219 0.845E-06 0.000001 0.295E-08 39.0994 + 2347 -14.390249 0.474E-07 0.000219 0.816E-06 0.000001 0.286E-08 40.1086 + 2496 -14.390249 0.455E-07 0.000219 0.787E-06 0.000001 0.274E-08 41.1645 + 2735 -14.390249 0.434E-07 0.000219 0.748E-06 0.000001 0.263E-08 42.2309 + 2950 -14.390249 0.416E-07 0.000219 0.716E-06 0.000001 0.252E-08 43.2353 + 3121 -14.390249 0.403E-07 0.000219 0.691E-06 0.000001 0.244E-08 44.7632 + 3388 -14.390249 0.390E-07 0.000219 0.676E-06 0.000001 0.235E-08 45.7722 + 3605 -14.390249 0.378E-07 0.000219 0.653E-06 0.000001 0.228E-08 46.7974 + 3684 -14.390249 0.376E-07 0.000219 0.647E-06 0.000001 0.227E-08 48.0611 + 4017 -14.390249 0.356E-07 0.000219 0.613E-06 0.000001 0.216E-08 49.1005 + 4194 -14.390249 0.349E-07 0.000219 0.599E-06 0.000001 0.212E-08 50.4293 + 4526 -14.390249 0.337E-07 0.000219 0.577E-06 0.000001 0.205E-08 51.4429 + 4766 -14.390249 0.329E-07 0.000219 0.562E-06 0.000001 0.200E-08 52.7929 + 5001 -14.390249 0.322E-07 0.000219 0.549E-06 0.000001 0.196E-08 54.7099 + 5518 -14.390249 0.307E-07 0.000219 0.524E-06 0.000001 0.187E-08 55.7760 + 5754 -14.390249 0.299E-07 0.000219 0.511E-06 0.000001 0.182E-08 56.7761 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.956128626610613E-007 7.459040460660001E-013 -3.647117982513120E-013 + 5.167585360077871E-013 -2.078957836730321E-007 2.802328238879068E-009 + 4.987427261886968E-009 -1.728205932702064E-006 8.844807492194014E-010 + 4.785033707112756E-009 + 7.459040460660001E-013 1.572623758001984E-006 -1.454525346834606E-008 + -4.116788649375459E-009 -5.231312203551857E-009 -1.030532118843420E-011 + 1.583961301438579E-011 4.405495998579674E-010 6.920481057853788E-012 + 1.241631149522926E-010 + -3.647117982513120E-013 -1.454525346834606E-008 1.667491485379997E-006 + 3.496117662850325E-009 -5.611263691558472E-009 -2.276087910428115E-011 + -3.891370989812108E-011 -6.909870242968778E-010 -6.570403195395458E-011 + -4.627256576369218E-011 + 5.167585360077871E-013 -4.116788649375459E-009 3.496117662850325E-009 + 1.990399412235811E-006 1.756643197140676E-009 -6.277931353609335E-012 + 2.663878547219015E-011 -4.341497889541937E-009 -6.990323421899687E-012 + 9.926855239982243E-011 + -2.078957836730321E-007 -5.231312203551857E-009 -5.611263691558472E-009 + 1.756643197140676E-009 5.397389054636981E-007 -3.220834633394244E-009 + -8.324366323844568E-009 2.782157620428611E-010 1.840316269431435E-009 + -2.772185044471067E-009 + 2.802328238879068E-009 -1.030532118843420E-011 -2.276087910428115E-011 + -6.277931353609335E-012 -3.220834633394244E-009 9.149531115883177E-007 + -3.268041494687194E-009 1.071877679904217E-008 2.209946390897376E-009 + -3.651574964570767E-009 + 4.987427261886968E-009 1.583961301438579E-011 -3.891370989812108E-011 + 2.663878547219015E-011 -8.324366323844568E-009 -3.268041494687194E-009 + 9.791082394604789E-007 1.444315765646961E-009 -2.755321172765975E-009 + -2.634395833522851E-009 + -1.728205932702064E-006 4.405495998579674E-010 -6.909870242968778E-010 + -4.341497889541937E-009 2.782157620428611E-010 1.071877679904217E-008 + 1.444315765646961E-009 1.077946565833435E-006 1.538354493264876E-009 + -3.300300589514756E-009 + 8.844807492194014E-010 6.920481057853788E-012 -6.570403195395458E-011 + -6.990323421899687E-012 1.840316269431435E-009 2.209946390897376E-009 + -2.755321172765975E-009 1.538354493264876E-009 1.121879562931002E-006 + 9.499982720404124E-010 + 4.785033707112756E-009 1.241631149522926E-010 -4.627256576369218E-011 + 9.926855239982243E-011 -2.772185044471067E-009 -3.651574964570767E-009 + -2.634395833522851E-009 -3.300300589514756E-009 9.499982720404124E-010 + 1.149675863160522E-006 + ------- + +.. >>>>> [ RES MEM : 3.520882 GB ] [ VIRT MEM : 6.058899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2921.740100 s ] [ CPU TIME: 80471.554178 s ] <<<<< .. + +* Number of generators 245414 +* Number of comb teeth 19 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.626879 3.857761 2.070355 + 1.871026 5.987402 5.022600 2.595181 2.995394 + 4.408556 + +.. >>>>> [ RES MEM : 3.520882 GB ] [ VIRT MEM : 6.058899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2921.818758 s ] [ CPU TIME: 80473.717309 s ] <<<<< .. + +* Number of selectors 245414 +* pt2_n_tasks_max 8 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 3.626879 3.857761 2.070355 + 1.871026 5.987402 5.022600 2.595181 2.995394 + 4.408556 + +Summary at N_det = 258805 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.65166481 -14.45772235 -14.45772120 -14.45771754 -14.40256541 -14.39023659 -14.39023594 -14.39023460 -14.39023412 -14.39023378 +# Excit. (au) 0.00000000 0.19394246 0.19394360 0.19394727 0.24909940 0.26142822 0.26142887 0.26143021 0.26143069 0.26143102 +# Excit. (eV) 0.00000000 5.27744509 5.27747631 5.27757607 6.77834258 7.11382686 7.11384467 7.11388100 7.11389413 7.11390328 +# PT2 -0.00000970 0.00000002 -0.00002081 0.00000004 -0.00002201 0.00000004 -0.00002613 0.00000005 -0.00000717 0.00000001 -0.00001206 0.00000002 -0.00001286 0.00000003 -0.00001418 0.00000003 -0.00001471 0.00000003 -0.00001510 0.00000003 +# rPT2 -0.00000970 0.00000002 -0.00002081 0.00000004 -0.00002201 0.00000004 -0.00002613 0.00000005 -0.00000717 0.00000001 -0.00001206 0.00000002 -0.00001286 0.00000003 -0.00001418 0.00000003 -0.00001471 0.00000003 -0.00001510 0.00000003 +# +# E+PT2 -14.65167450 0.00000002 -14.45774316 0.00000004 -14.45774322 0.00000004 -14.45774367 0.00000005 -14.40257258 0.00000001 -14.39024866 0.00000002 -14.39024880 0.00000003 -14.39024878 0.00000003 -14.39024883 0.00000003 -14.39024889 0.00000003 +# E+rPT2 -14.65167450 0.00000002 -14.45774316 0.00000004 -14.45774322 0.00000004 -14.45774367 0.00000005 -14.40257258 0.00000001 -14.39024866 0.00000002 -14.39024880 0.00000003 -14.39024878 0.00000003 -14.39024883 0.00000003 -14.39024889 0.00000003 +# Excit. (au) 0.00000000 0.00000003 0.19393134 0.00000005 0.19393129 0.00000005 0.19393083 0.00000005 0.24910192 0.00000002 0.26142585 0.00000003 0.26142570 0.00000003 0.26142572 0.00000003 0.26142568 0.00000003 0.26142562 0.00000004 +# Excit. (eV) 0.00000000 0.00000074 5.27714272 0.00000123 5.27714118 0.00000129 5.27712875 0.00000149 6.77841117 0.00000065 7.11376242 0.00000083 7.11375854 0.00000087 7.11375906 0.00000092 7.11375775 0.00000093 7.11375618 0.00000096 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 258805 + N_states = 10 + N_sop = 56108 + + * State 1 + < S^2 > = 2.958553054343256E-012 + E = -14.6516648077161 + Variance = 1.488917846222159E-004 +/- 3.616872792349210E-007 + PT norm = 8.340340896276730E-004 +/- 6.350460186851859E-007 + PT2 = -9.695437899188691E-006 +/- 1.913456805497377E-008 + rPT2 = -9.695431154922070E-006 +/- 1.913455474473137E-008 + E+PT2 = -14.6516745031540 +/- 1.913456805497377E-008 + E+rPT2 = -14.6516745031473 +/- 1.913455474473137E-008 + + * State 2 + < S^2 > = -6.540270515549802E-014 + E = -14.4577223521016 + Variance = 3.046270801347929E-004 +/- 7.576171807663707E-007 + PT norm = 1.254042964974480E-003 +/- 8.953444561977111E-007 + PT2 = -2.080712585355855E-005 +/- 4.080294448122744E-008 + rPT2 = -2.080709313182956E-005 +/- 4.080288031364846E-008 + E+PT2 = -14.4577431592274 +/- 4.080294448122744E-008 + E+rPT2 = -14.4577431591947 +/- 4.080288031364846E-008 + + * State 3 + < S^2 > = 1.218028043373467E-014 + E = -14.4577212045346 + Variance = 3.214060958892623E-004 +/- 8.161864689647614E-007 + PT norm = 1.291313860136256E-003 +/- 9.237121655251636E-007 + PT2 = -2.201116549271263E-005 +/- 4.354971922765385E-008 + rPT2 = -2.201112878934279E-005 +/- 4.354964660898894E-008 + E+PT2 = -14.4577432157001 +/- 4.354971922765385E-008 + E+rPT2 = -14.4577432156634 +/- 4.354964660898894E-008 + + * State 4 + < S^2 > = -2.159514435580168E-014 + E = -14.4577175385627 + Variance = 3.802544861921636E-004 +/- 9.631507889895699E-007 + PT norm = 1.410815158777298E-003 +/- 1.002876154246465E-006 + PT2 = -2.613420285587774E-005 +/- 5.141052839827767E-008 + rPT2 = -2.613415083847928E-005 +/- 5.141042607099584E-008 + E+PT2 = -14.4577436727655 +/- 5.141052839827767E-008 + E+rPT2 = -14.4577436727135 +/- 5.141042607099584E-008 + + * State 5 + < S^2 > = 1.103385680790121E-010 + E = -14.4025654077309 + Variance = 1.049175352869060E-004 +/- 2.543629433661842E-007 + PT norm = 7.346692490255041E-004 +/- 5.566581244204686E-007 + PT2 = -7.174699083411103E-006 +/- 1.423509619066069E-008 + rPT2 = -7.174695210948962E-006 +/- 1.423508850742960E-008 + E+PT2 = -14.4025725824299 +/- 1.423509619066069E-008 + E+rPT2 = -14.4025725824261 +/- 1.423508850742960E-008 + + * State 6 + < S^2 > = 4.131652396566006E-011 + E = -14.3902365925290 + Variance = 1.755032513473492E-004 +/- 3.993739925459215E-007 + PT norm = 9.565318142060502E-004 +/- 7.621611353316805E-007 + PT2 = -1.206333747390554E-005 +/- 2.361800319803883E-008 + rPT2 = -1.206332643652748E-005 +/- 2.361798158869309E-008 + E+PT2 = -14.3902486558665 +/- 2.361800319803883E-008 + E+rPT2 = -14.3902486558554 +/- 2.361798158869309E-008 + + * State 7 + < S^2 > = 6.712237802752561E-012 + E = -14.3902359380088 + Variance = 1.868334159274540E-004 +/- 4.572255785834482E-007 + PT norm = 9.894989840623784E-004 +/- 7.655281797045479E-007 + PT2 = -1.286063442364125E-005 +/- 2.549708590321499E-008 + rPT2 = -1.286062183170045E-005 +/- 2.549706093883255E-008 + E+PT2 = -14.3902487986432 +/- 2.549708590321499E-008 + E+rPT2 = -14.3902487986306 +/- 2.549706093883255E-008 + + * State 8 + < S^2 > = 1.458878382763594E-011 + E = -14.3902346026855 + Variance = 2.061636431588410E-004 +/- 5.556965773973640E-007 + PT norm = 1.038242055511832E-003 +/- 7.129079900566400E-007 + PT2 = -1.417665224204161E-005 +/- 2.772273636705830E-008 + rPT2 = -1.417663696038448E-005 +/- 2.772270648346205E-008 + E+PT2 = -14.3902487793378 +/- 2.772273636705830E-008 + E+rPT2 = -14.3902487793225 +/- 2.772270648346205E-008 + + * State 9 + < S^2 > = -3.851420306195770E-012 + E = -14.3902341202065 + Variance = 2.133593019316144E-004 +/- 5.517288120801004E-007 + PT norm = 1.059188162193575E-003 +/- 7.144414250921103E-007 + PT2 = -1.470721395558610E-005 +/- 2.809724567069835E-008 + rPT2 = -1.470719745588184E-005 +/- 2.809721414900801E-008 + E+PT2 = -14.3902488274204 +/- 2.809724567069835E-008 + E+rPT2 = -14.3902488274039 +/- 2.809721414900801E-008 + + * State 10 + < S^2 > = 1.162627575372868E-011 + E = -14.3902337841852 + Variance = 2.188487796188421E-004 +/- 5.085284354649476E-007 + PT norm = 1.072229389244914E-003 +/- 8.455791951312415E-007 + PT2 = -1.510108302455692E-005 +/- 2.978003460714864E-008 + rPT2 = -1.510106566322622E-005 +/- 2.978000036980102E-008 + E+PT2 = -14.3902488852682 +/- 2.978003460714864E-008 + E+rPT2 = -14.3902488852508 +/- 2.978000036980102E-008 + + ----- + Variational Energy difference (au | eV) + Delta E = 0.193942455614540 5.27744508531651 + Delta E = 0.193943603181483 5.27747631221576 + Delta E = 0.193947269153469 5.27757606843356 + Delta E = 0.249099399985269 6.77834257611099 + Delta E = 0.261428215187136 7.11382685668638 + Delta E = 0.261428869707320 7.11384466709471 + Delta E = 0.261430205030589 7.11388100310583 + Delta E = 0.261430687509669 7.11389413203546 + Delta E = 0.261431023530960 7.11390327564408 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 0.193931343926586 5.27714272076824 + Delta E = 0.193931287453889 5.27714118406730 + Delta E = 0.193930830388513 5.27712874668005 + Delta E = 0.249101920724085 6.77841116893475 + Delta E = 0.261425847287562 7.11376242283186 + Delta E = 0.261425704510796 7.11375853767665 + Delta E = 0.261425723816246 7.11375906300492 + Delta E = 0.261425675733614 7.11375775460932 + Delta E = 0.261425617885835 7.11375618049049 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 0.193931343952563 5.27714272147511 + Delta E = 0.193931287483848 5.27714118488252 + Delta E = 0.193930830433785 5.27712874791198 + Delta E = 0.249101920721213 6.77841116885659 + Delta E = 0.261425847291854 7.11376242294866 + Delta E = 0.261425704516643 7.11375853783576 + Delta E = 0.261425723824783 7.11375906323722 + Delta E = 0.261425675743368 7.11375775487477 + Delta E = 0.261425617896452 7.11375618077938 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.6591997058256 + Vee = 4.39711738345713 + Vecp = 0.000000000000000E+000 + T = 14.6104175146524 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0594175675725 + Vee = 4.18404386989402 + Vecp = 0.000000000000000E+000 + T = 14.4176513455769 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0594294864676 + Vee = 4.18404838607309 + Vecp = 0.000000000000000E+000 + T = 14.4176598958599 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.0593858467434 + Vee = 4.18404609669862 + Vecp = 0.000000000000000E+000 + T = 14.4176222114821 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4988516347913 + Vee = 3.72896975822550 + Vecp = 0.000000000000000E+000 + T = 14.3673164688350 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8389886850845 + Vee = 4.08716607106250 + Vecp = 0.000000000000000E+000 + T = 14.3615860214930 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8389874675199 + Vee = 4.08716920565793 + Vecp = 0.000000000000000E+000 + T = 14.3615823238532 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8389846799101 + Vee = 4.08716863563041 + Vecp = 0.000000000000000E+000 + T = 14.3615814415942 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8389741593878 + Vee = 4.08717150654057 + Vecp = 0.000000000000000E+000 + T = 14.3615685326408 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.8389749269289 + Vee = 4.08717259569639 + Vecp = 0.000000000000000E+000 + T = 14.3615685470473 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0000 -14.65167354 + -0.0001 -14.65167411 + -0.0005 -14.65167421 + -0.0009 -14.65167493 + -0.0023 -14.65166484 + -0.0043 -14.65167016 + -0.0073 -14.65166667 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.45774094 0.19393260 5.27717693 + -0.0002 -14.45774173 0.19393237 5.27717071 + -0.0005 -14.45774251 0.19393169 5.27715223 + -0.0011 -14.45774418 0.19393075 5.27712647 + -0.0025 -14.45774181 0.19392303 5.27691639 + -0.0046 -14.45773494 0.19393522 5.27724818 + -0.0084 -14.45770781 0.19395886 5.27789154 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.45774082 0.19393273 5.27718032 + -0.0002 -14.45774162 0.19393249 5.27717379 + -0.0005 -14.45774311 0.19393110 5.27713612 + -0.0012 -14.45774376 0.19393117 5.27713787 + -0.0026 -14.45774292 0.19392192 5.27688634 + -0.0050 -14.45773075 0.19393940 5.27736202 + -0.0088 -14.45770574 0.19396093 5.27794770 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.45774085 0.19393269 5.27717944 + -0.0002 -14.45774187 0.19393224 5.27716699 + -0.0006 -14.45774301 0.19393119 5.27713862 + -0.0013 -14.45774522 0.19392970 5.27709811 + -0.0028 -14.45774154 0.19392330 5.27692395 + -0.0050 -14.45773716 0.19393299 5.27718761 + -0.0096 -14.45770975 0.19395691 5.27783853 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.40257192 0.24910163 6.77840318 + -0.0001 -14.40257228 0.24910183 6.77840862 + -0.0003 -14.40257320 0.24910100 6.77838623 + -0.0007 -14.40257491 0.24910001 6.77835925 + -0.0014 -14.40257606 0.24908878 6.77805349 + -0.0034 -14.40256433 0.24910583 6.77851752 + -0.0061 -14.40258672 0.24907995 6.77781326 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.39024769 0.26142586 7.11376267 + -0.0002 -14.39024826 0.26142585 7.11376239 + -0.0007 -14.39024841 0.26142580 7.11376112 + -0.0014 -14.39024842 0.26142650 7.11378023 + -0.0030 -14.39025353 0.26141131 7.11336681 + -0.0053 -14.39026112 0.26140904 7.11330514 + -0.0075 -14.39028829 0.26137838 7.11247080 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.39024776 0.26142579 7.11376077 + -0.0002 -14.39024857 0.26142553 7.11375382 + -0.0008 -14.39024738 0.26142683 7.11378904 + -0.0015 -14.39025058 0.26142435 7.11372155 + -0.0034 -14.39025269 0.26141215 7.11338961 + -0.0059 -14.39026417 0.26140599 7.11322202 + -0.0079 -14.39028757 0.26137910 7.11249035 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.39024762 0.26142592 7.11376451 + -0.0002 -14.39024844 0.26142566 7.11375738 + -0.0086 -14.39024614 0.26142807 7.11382294 + -0.0011 -14.38714300 0.26453193 7.19828327 + -0.0023 -14.38543956 0.26622528 7.24436161 + -0.0042 -14.38477296 0.26689719 7.26264542 + -0.0073 -14.38503258 0.26663409 7.25548591 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.39024765 0.26142589 7.11376371 + -0.0020 -14.39024755 0.26142655 7.11378163 + -0.0004 -14.38616812 0.26550609 7.22479140 + -0.0012 -14.38522903 0.26644589 7.25036488 + -0.0024 -14.38597578 0.26568906 7.22977031 + -0.0042 -14.38588224 0.26578792 7.23246042 + -0.0072 -14.38503386 0.26663281 7.25545115 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.39024769 0.26142586 7.11376272 + -0.0061 -14.39024744 0.26142666 7.11378461 + -0.0004 -14.38590148 0.26577273 7.23204711 + -0.0012 -14.38373832 0.26793660 7.29092921 + -0.0025 -14.38270069 0.26896415 7.31889013 + -0.0045 -14.38274127 0.26892889 7.31793070 + -0.0073 -14.38331803 0.26834864 7.30214136 + =========== =================== =================== =================== + +Wall time: 0:48:44 + diff --git a/output/Be/Be_Tr.nofci.out b/output/Be/Be_Tr.nofci.out new file mode 100644 index 0000000..e417048 --- /dev/null +++ b/output/Be/Be_Tr.nofci.out @@ -0,0 +1,13098 @@ +Date: 16/01/2021 15:31:29 +=============== +Quantum Package +=============== + +Git Commit: Faster compilation +Git Date : Tue Dec 15 18:40:37 2020 +0100 +Git SHA1 : 1da715d8f28307bc43665ee594ace236e0294289 +EZFIO Dir : Be_Tr + + +Task server running : tcp://10.1.255.213:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009560 GB ] [ VIRT MEM : 0.142624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001404 s ] [ CPU TIME: 0.011453 s ] <<<<< .. + +* mo_num 103 + MO map initialized: 14346046 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012497 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.030585 s ] [ CPU TIME: 0.559403 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033617 s ] [ CPU TIME: 0.626596 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035816 s ] [ CPU TIME: 0.675300 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037689 s ] [ CPU TIME: 0.716793 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012920 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040925 s ] [ CPU TIME: 0.788555 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012920 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042030 s ] [ CPU TIME: 0.815157 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012920 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042919 s ] [ CPU TIME: 0.836887 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013035 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046745 s ] [ CPU TIME: 0.924796 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013077 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049978 s ] [ CPU TIME: 1.002557 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053934 s ] [ CPU TIME: 1.097905 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055614 s ] [ CPU TIME: 1.142394 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058742 s ] [ CPU TIME: 1.221943 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018169 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107294 s ] [ CPU TIME: 2.174462 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018364 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163189 s ] [ CPU TIME: 3.674205 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018486 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166422 s ] [ CPU TIME: 3.761515 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018505 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169797 s ] [ CPU TIME: 3.852600 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.018517 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173197 s ] [ CPU TIME: 3.944362 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +Be 4.000000 0.000000 0.000000 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 24.3610420227051 MB + Number of AO integrals : 1994949 + cpu time : 14.7701120000000 s + wall time : 0.958302974700928 s ( x 15.4127790374537 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.040596 GB ] [ VIRT MEM : 2.183022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.998234 s ] [ CPU TIME: 15.544089 s ] <<<<< .. + + Read mo_coef + Buffers : 34.99942 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.324272 GB ] [ VIRT MEM : 2.881535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.037971 s ] [ CPU TIME: 16.296472 s ] <<<<< .. + + 18.09524 % in 4.02018499374390 s 252.265342712402 MB + 31.42857 % in 5.96326112747192 s 259.910968780518 MB + 57.14286 % in 7.65159201622009 s 259.913600921631 MB + 82.85714 % in 9.22062802314758 s 259.914325714111 MB + Molecular integrals provided: + Size of MO map 259.914325714111 MB + Number of MO integrals: 14346046 + cpu time : 270.082806000000 s + wall time : 10.7609620094299 s ( x 25.0983885793225 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.762246 s ] [ CPU TIME: 285.712374 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.764791 s ] [ CPU TIME: 285.781578 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 371 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.769416 s ] [ CPU TIME: 285.907241 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.770512 s ] [ CPU TIME: 285.937152 s ] <<<<< .. + +* Dimension of the psi arrays 100000 + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.688076 GB ] [ VIRT MEM : 2.860046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.782615 s ] [ CPU TIME: 286.262228 s ] <<<<< .. + + Read psi_coef 371 10 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.695557 GB ] [ VIRT MEM : 2.867504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.795204 s ] [ CPU TIME: 286.587585 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.695557 GB ] [ VIRT MEM : 2.867504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.796601 s ] [ CPU TIME: 286.625654 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.995544 GB ] [ VIRT MEM : 4.759113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.742916 s ] [ CPU TIME: 309.967628 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.995544 GB ] [ VIRT MEM : 4.759113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.743842 s ] [ CPU TIME: 309.976249 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.995544 GB ] [ VIRT MEM : 4.759113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.745780 s ] [ CPU TIME: 309.994031 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.765203 s ] [ CPU TIME: 310.421204 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.944257 s ] [ CPU TIME: 315.180806 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.945458 s ] [ CPU TIME: 315.213552 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.121548 s ] [ CPU TIME: 320.142355 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.998112 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.247533 s ] [ CPU TIME: 323.668224 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.998112 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.247780 s ] [ CPU TIME: 323.675199 s ] <<<<< .. + +* Nuclear repulsion energy 0.000000000000000 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.998291 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.248965 s ] [ CPU TIME: 323.707489 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.840794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.282759 s ] [ CPU TIME: 324.601454 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.283936 s ] [ CPU TIME: 324.633695 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.284979 s ] [ CPU TIME: 324.662197 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.286170 s ] [ CPU TIME: 324.694666 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.287343 s ] [ CPU TIME: 324.726641 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.288319 s ] [ CPU TIME: 324.753298 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.289326 s ] [ CPU TIME: 324.780805 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.290538 s ] [ CPU TIME: 324.813828 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.291717 s ] [ CPU TIME: 324.845985 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.292662 s ] [ CPU TIME: 324.871806 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +* Number of occupation patterns 201 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.301318 s ] [ CPU TIME: 325.112529 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.309450 s ] [ CPU TIME: 325.340132 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.316050 s ] [ CPU TIME: 325.524084 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.317044 s ] [ CPU TIME: 325.551292 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.598862 GB ] [ VIRT MEM : 5.502045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.433164 s ] [ CPU TIME: 328.620960 s ] <<<<< .. + +* Energy of state 1 -14.51369453430851 +* S^2 of state 1 2.000000000000000 +* Energy of state 2 -14.51087478515574 +* S^2 of state 2 2.000000000000000 +* Energy of state 3 -14.51087472915007 +* S^2 of state 3 2.000000000000000 +* Energy of state 4 -14.37801460332009 +* S^2 of state 4 2.000000000000000 +* Energy of state 5 -14.34770683726513 +* S^2 of state 5 2.000000000000000 +* Energy of state 6 -14.34703382758631 +* S^2 of state 6 2.000000000000000 +* Energy of state 7 -14.34703353936295 +* S^2 of state 7 2.000000000000000 +* Energy of state 8 -14.33689330934093 +* S^2 of state 8 2.000000000000000 +* Energy of state 9 -14.33689325739009 +* S^2 of state 9 2.000000000000000 +* Energy of state 10 -14.30144801334455 +* S^2 of state 10 2.000000000000000 +* Saved determinants 387 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.525048 s ] [ CPU TIME: 331.066091 s ] <<<<< .. + +* Number of generators 339 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.526195 s ] [ CPU TIME: 331.097413 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.527309 s ] [ CPU TIME: 331.127836 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.009159 1.005889 1.005889 1.010348 + 1.004924 1.002757 1.002757 1.000000 1.000000 + 1.885230 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.529156 s ] [ CPU TIME: 331.178917 s ] <<<<< .. + +* Number of unique beta determinants 65 +* Number of unique alpha determinants 199 + +.. >>>>> [ RES MEM : 2.599751 GB ] [ VIRT MEM : 5.508415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.529861 s ] [ CPU TIME: 331.198546 s ] <<<<< .. + +* Number of selectors 339 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.616207 GB ] [ VIRT MEM : 5.536858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.540378 s ] [ CPU TIME: 331.491552 s ] <<<<< .. + +* Number of core MOs 0 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -14.51369453430851 +* PT2 Energy denominator -14.51087478515574 +* PT2 Energy denominator -14.51087472915007 +* PT2 Energy denominator -14.37801460332009 +* PT2 Energy denominator -14.34770683726513 +* PT2 Energy denominator -14.34703382758631 +* PT2 Energy denominator -14.34703353936295 +* PT2 Energy denominator -14.33689330934093 +* PT2 Energy denominator -14.33689325739009 +* PT2 Energy denominator -14.30144801334455 +* Estimated memory/thread (Gb) 0.5766749382019043E-04 +* Number of active MOs 103 + Active MOs: + 1 2 3 4 5 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 96 + 97 98 99 100 101 102 + 103 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.624344 GB ] [ VIRT MEM : 5.550102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.587193 s ] [ CPU TIME: 332.630076 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.592168 s ] [ CPU TIME: 332.753702 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.593116 s ] [ CPU TIME: 332.776765 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.594016 s ] [ CPU TIME: 332.798495 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.595128 s ] [ CPU TIME: 332.825472 s ] <<<<< .. + + Overlap of perturbed states: + 1.052729554430293E-002 7.935716266691231E-009 -4.653542072117574E-009 + -8.699858714633338E-011 -1.408576980780816E-003 -5.193710203256466E-009 + -3.099933863152221E-009 -9.034175620400163E-009 2.053660603005450E-008 + 2.283356135028340E-009 + 7.935716266691231E-009 1.539698377373628E-002 -1.035041478235674E-009 + 1.302525267427337E-008 -4.954655345126466E-009 -2.304327305979995E-005 + 5.765982130091124E-006 8.229390019699710E-010 -1.612499129974918E-009 + -8.230997624680214E-009 + -4.653542072117574E-009 -1.035041478235674E-009 1.539698040509725E-002 + -2.889985526834077E-008 4.631797090481334E-009 5.770867205425653E-006 + 2.303601774582440E-005 -4.139723013673662E-010 2.390774327064368E-009 + 1.585029454642497E-008 + -8.699858714633338E-011 1.302525267427337E-008 -2.889985526834077E-008 + 1.493799636023944E-002 4.956130552347301E-010 -3.381059636887701E-009 + -4.884498562663253E-009 7.752423067528978E-010 -6.062473618071876E-011 + -8.170793379110019E-003 + -1.408576980780816E-003 -4.954655345126466E-009 4.631797090481334E-009 + 4.956130552347301E-010 6.622281057383017E-003 6.019967905886400E-009 + 5.553910901477680E-009 -2.600406910082322E-009 1.125660428922073E-008 + -1.982779350262522E-009 + -5.193710203256466E-009 -2.304327305979995E-005 5.770867205425653E-006 + -3.381059636887701E-009 6.019967905886400E-009 8.967671431849601E-003 + -2.717694441582958E-010 -1.794383192847243E-010 1.943301384165348E-010 + 4.527908905025461E-009 + -3.099933863152221E-009 5.765982130091124E-006 2.303601774582440E-005 + -4.884498562663253E-009 5.553910901477680E-009 -2.717694441582958E-010 + 8.967638751946783E-003 2.123923115401390E-010 4.497950427801063E-010 + 3.423949102419106E-009 + -9.034175620400163E-009 8.229390019699710E-010 -4.139723013673662E-010 + 7.752423067528978E-010 -2.600406910082322E-009 -1.794383192847243E-010 + 2.123923115401390E-010 1.651352129325951E-002 3.649152816942794E-009 + 1.573730272175364E-010 + 2.053660603005450E-008 -1.612499129974918E-009 2.390774327064368E-009 + -6.062473618071876E-011 1.125660428922073E-008 1.943301384165348E-010 + 4.497950427801063E-010 3.649152816942794E-009 1.651354518887788E-002 + 1.095439747420877E-010 + 2.283356135028340E-009 -8.230997624680214E-009 1.585029454642497E-008 + -8.170793379110019E-003 -1.982779350262522E-009 4.527908905025461E-009 + 3.423949102419106E-009 1.573730272175364E-010 1.095439747420877E-010 + 1.067331132336476E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.009159 1.005889 1.005889 1.010348 + 1.004924 1.002757 1.002757 1.000000 1.000000 + 1.885230 + Using 1/c_max^2 weight in selection + # Total weight 1.009159 1.005889 1.005889 1.010348 + 1.004924 1.002757 1.002757 1.000000 1.000000 + 1.885230 +* Correlation ratio 0.3146419944189401E-02 + +Summary at N_det = 387 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.51369453 -14.51087479 -14.51087473 -14.37801460 -14.34770684 -14.34703383 -14.34703354 -14.33689331 -14.33689326 -14.30144801 +# Excit. (au) 0.00000000 0.00281975 0.00281981 0.13567993 0.16598770 0.16666071 0.16666099 0.17680122 0.17680128 0.21224652 +# Excit. (eV) 0.00000000 0.07672931 0.07673084 3.69204042 4.51675706 4.53507060 4.53507844 4.81100826 4.81100967 5.77552427 +# PT2 -0.04602742 0.00000000 -0.04894123 0.00000000 -0.04895067 0.00000000 -0.04304293 0.00000000 -0.04160636 0.00000000 -0.04212833 0.00000000 -0.04212826 0.00000000 -0.05231447 0.00000000 -0.05231993 0.00000000 -0.04179981 0.00000000 +# rPT2 -0.04554792 0.00000000 -0.04819911 0.00000000 -0.04820840 0.00000000 -0.04240942 0.00000000 -0.04133264 0.00000000 -0.04175389 0.00000000 -0.04175382 0.00000000 -0.05146461 0.00000000 -0.05146997 0.00000000 -0.04135838 0.00000000 +# +# E+PT2 -14.55972195 0.00000000 -14.55981601 0.00000000 -14.55982540 0.00000000 -14.42105753 0.00000000 -14.38931319 0.00000000 -14.38916216 0.00000000 -14.38916180 0.00000000 -14.38920778 0.00000000 -14.38921318 0.00000000 -14.34324782 0.00000000 +# E+rPT2 -14.55924245 0.00000000 -14.55907389 0.00000000 -14.55908313 0.00000000 -14.42042402 0.00000000 -14.38903948 0.00000000 -14.38878772 0.00000000 -14.38878736 0.00000000 -14.38835792 0.00000000 -14.38836323 0.00000000 -14.34280639 0.00000000 +# Excit. (au) 0.00000000 0.00000000 -0.00009406 0.00000000 -0.00010345 0.00000000 0.13866442 0.00000000 0.17040876 0.00000000 0.17055979 0.00000000 0.17056015 0.00000000 0.17051417 0.00000000 0.17050877 0.00000000 0.21647413 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 -0.00255961 0.00000000 -0.00281494 0.00000000 3.77325241 0.00000000 4.63706026 0.00000000 4.64117017 0.00000000 4.64117998 0.00000000 4.63992864 0.00000000 4.63978168 0.00000000 5.89056339 0.00000000 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 387 + N_states = 10 + N_sop = 201 + + * State 1 + < S^2 > = 2.00000000000000 + E = -14.5136945343085 + Variance = 0.625552109654436 +/- 0.000000000000000E+000 + PT norm = 0.102602609831831 +/- 0.000000000000000E+000 + PT2 = -4.602741520517817E-002 +/- 0.000000000000000E+000 + rPT2 = -4.554791880251616E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.5597219495137 +/- 0.000000000000000E+000 + E+rPT2 = -14.5592424531110 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.00000000000000 + E = -14.5108747851557 + Variance = 0.631406218625337 +/- 0.000000000000000E+000 + PT norm = 0.124084583142856 +/- 0.000000000000000E+000 + PT2 = -4.894122821132393E-002 +/- 0.000000000000000E+000 + rPT2 = -4.819910733773624E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.5598160133671 +/- 0.000000000000000E+000 + E+rPT2 = -14.5590738924935 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 2.00000000000000 + E = -14.5108747291501 + Variance = 0.631406207421982 +/- 0.000000000000000E+000 + PT norm = 0.124084569568892 +/- 0.000000000000000E+000 + PT2 = -4.895066736387318E-002 +/- 0.000000000000000E+000 + rPT2 = -4.820840351952208E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.5598253965139 +/- 0.000000000000000E+000 + E+rPT2 = -14.5590831326696 +/- 0.000000000000000E+000 + + * State 4 + < S^2 > = 2.00000000000000 + E = -14.3780146033201 + Variance = 0.614583547240339 +/- 0.000000000000000E+000 + PT norm = 0.122221096215995 +/- 0.000000000000000E+000 + PT2 = -4.304293073187838E-002 +/- 0.000000000000000E+000 + rPT2 = -4.240941898543409E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.4210575340520 +/- 0.000000000000000E+000 + E+rPT2 = -14.4204240223055 +/- 0.000000000000000E+000 + + * State 5 + < S^2 > = 2.00000000000000 + E = -14.3477068372651 + Variance = 0.614131433552398 +/- 0.000000000000000E+000 + PT norm = 8.137739893473506E-002 +/- 0.000000000000000E+000 + PT2 = -4.160635584391863E-002 +/- 0.000000000000000E+000 + rPT2 = -4.133263948838307E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3893131931091 +/- 0.000000000000000E+000 + E+rPT2 = -14.3890394767535 +/- 0.000000000000000E+000 + + * State 6 + < S^2 > = 2.00000000000000 + E = -14.3470338275863 + Variance = 0.614467338825494 +/- 0.000000000000000E+000 + PT norm = 9.469779000509780E-002 +/- 0.000000000000000E+000 + PT2 = -4.212832919773134E-002 +/- 0.000000000000000E+000 + rPT2 = -4.175389399538049E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3891621567840 +/- 0.000000000000000E+000 + E+rPT2 = -14.3887877215817 +/- 0.000000000000000E+000 + + * State 7 + < S^2 > = 2.00000000000000 + E = -14.3470335393629 + Variance = 0.614467298375141 +/- 0.000000000000000E+000 + PT norm = 9.469761745654841E-002 +/- 0.000000000000000E+000 + PT2 = -4.212825704458226E-002 +/- 0.000000000000000E+000 + rPT2 = -4.175382383590939E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3891617964075 +/- 0.000000000000000E+000 + E+rPT2 = -14.3887873631989 +/- 0.000000000000000E+000 + + * State 8 + < S^2 > = 2.00000000000000 + E = -14.3368933093409 + Variance = 0.637144158997387 +/- 0.000000000000000E+000 + PT norm = 0.128504946571171 +/- 0.000000000000000E+000 + PT2 = -5.231447272042569E-002 +/- 0.000000000000000E+000 + rPT2 = -5.146461077455083E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3892077820614 +/- 0.000000000000000E+000 + E+rPT2 = -14.3883579201155 +/- 0.000000000000000E+000 + + * State 9 + < S^2 > = 2.00000000000000 + E = -14.3368932573901 + Variance = 0.637144147660626 +/- 0.000000000000000E+000 + PT norm = 0.128505039546618 +/- 0.000000000000000E+000 + PT2 = -5.231992557853993E-002 +/- 0.000000000000000E+000 + rPT2 = -5.146997383966821E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3892131829686 +/- 0.000000000000000E+000 + E+rPT2 = -14.3883632312298 +/- 0.000000000000000E+000 + + * State 10 + < S^2 > = 2.00000000000000 + E = -14.3014480133445 + Variance = 0.613450344298344 +/- 0.000000000000000E+000 + PT norm = 0.103311719196637 +/- 0.000000000000000E+000 + PT2 = -4.179980720118593E-002 +/- 0.000000000000000E+000 + rPT2 = -4.135837637431398E-002 +/- 0.000000000000000E+000 + E+PT2 = -14.3432478205457 +/- 0.000000000000000E+000 + E+rPT2 = -14.3428063897189 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.819749152768836E-003 7.672931262498497E-002 + Delta E = 2.819805158440047E-003 7.673083661751848E-002 + Delta E = 0.135679930988422 3.69204041839125 + Delta E = 0.165987697043379 4.51675706182465 + Delta E = 0.166660706722205 4.53507059513861 + Delta E = 0.166660994945564 4.53507843809878 + Delta E = 0.176801224967585 4.81100825926209 + Delta E = 0.176801276918425 4.81100967291700 + Delta E = 0.212246520963962 5.77552426768807 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -9.406385337770717E-005 -2.559608823870629E-003 + Delta E = -1.034470002557464E-004 -2.814937355312605E-003 + Delta E = 0.138664415461721 3.77325240916401 + Delta E = 0.170408756404638 4.63706026167863 + Delta E = 0.170559792729651 4.64117017102580 + Delta E = 0.170560153106160 4.64117997737393 + Delta E = 0.170514167452337 4.63992864350795 + Delta E = 0.170508766545063 4.63978167727789 + Delta E = 0.216474128967954 5.89056338592865 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 1.685606175484480E-004 4.586769822214641E-003 + Delta E = 1.593204414338176E-004 4.335331724923891E-003 + Delta E = 0.138818430805504 3.77744338177253 + Delta E = 0.170202976357512 4.63146069919542 + Delta E = 0.170454731529340 4.63831130903254 + Delta E = 0.170455089912171 4.63832106112990 + Delta E = 0.170884532995550 4.65000680720660 + Delta E = 0.170879221881273 4.64986228436940 + Delta E = 0.216436063392164 5.88952756844746 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.648705 GB ] [ VIRT MEM : 5.577473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.092610 s ] [ CPU TIME: 341.995940 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 = 0.000000000000000E+000 + Ven = -33.3917345665794 + Vee = 4.37620049074009 + Vecp = 0.000000000000000E+000 + T = 14.5018395415308 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.5101581398696 + Vee = 4.43482320251157 + Vecp = 0.000000000000000E+000 + T = 14.5644601522023 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.5101574419785 + Vee = 4.43482285894849 + Vecp = 0.000000000000000E+000 + T = 14.5644598538800 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4407380564989 + Vee = 3.77248847762872 + Vecp = 0.000000000000000E+000 + T = 14.2902349755501 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.2651116124900 + Vee = 3.67266957786565 + Vecp = 0.000000000000000E+000 + T = 14.2447351973593 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.2622761455398 + Vee = 3.67156932212075 + Vecp = 0.000000000000000E+000 + T = 14.2436729958327 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.2622731556471 + Vee = 3.67156754931409 + Vecp = 0.000000000000000E+000 + T = 14.2436720669701 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9584300062117 + Vee = 4.30121096412609 + Vecp = 0.000000000000000E+000 + T = 14.3203257327447 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9584294228183 + Vee = 4.30121067094552 + Vecp = 0.000000000000000E+000 + T = 14.3203254944827 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4977200447029 + Vee = 3.85196806563586 + Vecp = 0.000000000000000E+000 + T = 14.3443039657225 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.669586 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.121510 s ] [ CPU TIME: 342.754970 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.669586 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.131591 s ] [ CPU TIME: 343.015136 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.669598 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.136461 s ] [ CPU TIME: 343.143917 s ] <<<<< .. + +* Number of unique alpha determinants 688 +* Number of unique beta determinants 65 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.670143 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.192807 s ] [ CPU TIME: 344.680582 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.670143 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.193997 s ] [ CPU TIME: 344.712931 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.670143 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.195026 s ] [ CPU TIME: 344.740588 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.670372 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.196016 s ] [ CPU TIME: 344.767320 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.670372 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.196268 s ] [ CPU TIME: 344.774270 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 1612 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.3711529448628426E-01 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.5136945343 2.000000 0.918E-02 -14.5108747852 2.000000 0.142E-01 -14.5108747292 2.000000 0.142E-01 -14.3780146033 2.000000 0.136E-01 -14.3477068373 2.000000 0.604E-02 -14.3470338276 2.000000 0.834E-02 -14.3470335394 2.000000 0.835E-02 -14.3368933093 2.000000 0.154E-01 -14.3368932574 2.000000 0.154E-01 -14.3014480133 2.000000 0.958E-02 + 1 -14.5445663456 2.000000 0.119E-03 -14.5439665138 2.000000 0.304E-03 -14.5439446162 2.000000 0.320E-03 -14.4080890241 2.000000 0.815E-04 -14.3769418263 2.000000 0.106E-03 -14.3766318827 2.000000 0.335E-03 -14.3766063433 2.000000 0.338E-03 -14.3727367374 2.000000 0.627E-03 -14.3727366696 2.000000 0.627E-03 -14.3304614875 2.000000 0.838E-04 + 2 -14.5457315812 2.000000 0.463E-05 -14.5452436164 2.000000 0.409E-05 -14.5452435374 2.000000 0.435E-05 -14.4091901223 2.000000 0.337E-05 -14.3780736275 2.000000 0.676E-05 -14.3778598235 2.000000 0.571E-05 -14.3778342389 2.000000 0.538E-05 -14.3743215309 2.000000 0.281E-04 -14.3743205712 2.000000 0.295E-04 -14.3315527109 2.000000 0.286E-05 + 3 -14.5457911359 2.000000 0.425E-06 -14.5452997848 2.000000 0.185E-06 -14.5452997262 2.000000 0.194E-06 -14.4092424230 2.000000 0.147E-06 -14.3781323857 2.000000 0.947E-06 -14.3779165528 2.000000 0.180E-06 -14.3778895957 2.000000 0.187E-06 -14.3744103664 2.000000 0.216E-05 -14.3744102569 2.000000 0.223E-05 -14.3316041293 2.000000 0.127E-06 + 4 -14.5457941206 2.000000 0.361E-07 -14.5453019176 2.000000 0.106E-07 -14.5453018869 2.000000 0.943E-08 -14.4092443869 2.000000 0.756E-08 -14.3781376187 2.000000 0.468E-06 -14.3779187765 2.000000 0.119E-07 -14.3778917463 2.000000 0.151E-07 -14.3744145737 2.000000 0.250E-06 -14.3744145035 2.000000 0.261E-06 -14.3316060636 2.000000 0.836E-08 + 5 -14.5457943247 2.000000 0.531E-08 -14.5453020008 2.000000 0.529E-09 -14.5453019675 2.000000 0.395E-09 -14.4092444543 2.000000 0.601E-09 -14.3781400468 2.000000 0.166E-06 -14.3779188662 2.000000 0.685E-09 -14.3778918486 2.000000 0.856E-09 -14.3744149888 2.000000 0.281E-07 -14.3744149223 2.000000 0.315E-07 -14.3316061476 2.000000 0.430E-09 + 6 -14.5457943550 2.000000 0.404E-09 -14.5453020036 2.000000 0.277E-10 -14.5453019699 2.000000 0.148E-10 -14.4092444568 2.000000 0.274E-10 -14.3781406046 2.000000 0.562E-08 -14.3779188710 2.000000 0.267E-10 -14.3778918542 2.000000 0.250E-10 -14.3744150789 2.000000 0.616E-08 -14.3744150173 2.000000 0.868E-08 -14.3316061522 2.000000 0.129E-10 + 7 -14.5457943575 2.000000 0.710E-11 -14.5453020037 2.000000 0.926E-12 -14.5453019700 2.000000 0.405E-12 -14.4092444569 2.000000 0.162E-11 -14.3781406238 2.000000 0.204E-09 -14.3779188712 2.000000 0.141E-11 -14.3778918544 2.000000 0.185E-11 -14.3744150941 2.000000 0.468E-09 -14.3744150372 2.000000 0.556E-09 -14.3316061524 2.000000 0.467E-12 + 8 -14.5457943575 2.000000 0.290E-12 -14.5453020037 2.000000 0.168E-13 -14.5453019700 2.000000 0.143E-13 -14.4092444569 2.000000 0.685E-13 -14.3781406244 2.000000 0.366E-11 -14.3779188712 2.000000 0.254E-13 -14.3778918544 2.000000 0.268E-13 -14.3744150949 2.000000 0.629E-11 -14.3744150384 2.000000 0.147E-10 -14.3316061524 2.000000 0.906E-14 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.649017 GB ] [ VIRT MEM : 5.496017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.562051 s ] [ CPU TIME: 354.962610 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.640343 GB ] [ VIRT MEM : 5.484474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.562693 s ] [ CPU TIME: 354.981204 s ] <<<<< .. + +* Energy of state 1 -14.54579435754554 +* S^2 of state 1 1.999999941419980 +* Energy of state 2 -14.54530200373645 +* S^2 of state 2 2.000000038597510 +* Energy of state 3 -14.54530196996017 +* S^2 of state 3 2.000000017984691 +* Energy of state 4 -14.40924445691002 +* S^2 of state 4 1.999999958184756 +* Energy of state 5 -14.37814062438735 +* S^2 of state 5 2.000000004548999 +* Energy of state 6 -14.37791887120115 +* S^2 of state 6 2.000000058675005 +* Energy of state 7 -14.37789185444325 +* S^2 of state 7 2.000000029934730 +* Energy of state 8 -14.37441509487169 +* S^2 of state 8 2.000000016597173 +* Energy of state 9 -14.37441503835776 +* S^2 of state 9 2.000000022906176 +* Energy of state 10 -14.33160615236114 +* S^2 of state 10 1.999999962875139 +* Saved determinants 1612 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.682268 s ] [ CPU TIME: 357.980788 s ] <<<<< .. + +* Number of generators 1428 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.006787 1.041200 1.041200 1.009961 + 1.000387 1.000000 1.000001 1.003274 1.003273 + 1.823763 + +.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.688306 s ] [ CPU TIME: 358.149674 s ] <<<<< .. + +* Number of selectors 1428 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -14.54579435754554 +* PT2 Energy denominator -14.54530200373645 +* PT2 Energy denominator -14.54530196996017 +* PT2 Energy denominator -14.40924445691002 +* PT2 Energy denominator -14.37814062438735 +* PT2 Energy denominator -14.37791887120115 +* PT2 Energy denominator -14.37789185444325 +* PT2 Energy denominator -14.37441509487169 +* PT2 Energy denominator -14.37441503835776 +* PT2 Energy denominator -14.33160615236114 + +.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.694150 s ] [ CPU TIME: 358.312996 s ] <<<<< .. + +* Number of generators 266 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.694399 s ] [ CPU TIME: 358.319960 s ] <<<<< .. + +* Number of selectors 266 +* pt2_n_tasks_max 1 +* Number of tasks 266 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3320024840533733E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 265 -14.552110 0.00 0.056496 0.00 411.645204 0.00 0.3936 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.636093 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.138571 s ] [ CPU TIME: 370.117281 s ] <<<<< .. + +* Number of generators 460 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.636093 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.138816 s ] [ CPU TIME: 370.124212 s ] <<<<< .. + +* Number of selectors 460 +* pt2_n_tasks_max 1 +* Number of tasks 460 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3338906988501548E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 459 -14.551891 0.00 0.060325 0.00 0.000996 0.00 0.4871 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.636196 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.689180 s ] [ CPU TIME: 384.617331 s ] <<<<< .. + +* Number of generators 461 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.636196 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.689439 s ] [ CPU TIME: 384.624697 s ] <<<<< .. + +* Number of selectors 461 +* pt2_n_tasks_max 1 +* Number of tasks 461 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3339004319161177E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 460 -14.551895 0.00 0.060325 0.00 0.000996 0.00 0.4839 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.209689 s ] [ CPU TIME: 398.283448 s ] <<<<< .. + +* Number of generators 273 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.209946 s ] [ CPU TIME: 398.290729 s ] <<<<< .. + +* Number of selectors 273 +* pt2_n_tasks_max 1 +* Number of tasks 273 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3320706155151129E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 272 -14.414318 0.00 0.048163 0.00 0.001303 0.00 0.3185 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.557437 s ] [ CPU TIME: 407.412201 s ] <<<<< .. + +* Number of generators 251 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.557700 s ] [ CPU TIME: 407.419632 s ] <<<<< .. + +* Number of selectors 251 +* pt2_n_tasks_max 1 +* Number of tasks 251 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3318564880639314E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 250 -14.382353 0.00 0.041710 0.00 0.000561 0.00 0.3185 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.636829 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.913546 s ] [ CPU TIME: 416.605965 s ] <<<<< .. + +* Number of generators 377 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.636829 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.913815 s ] [ CPU TIME: 416.613541 s ] <<<<< .. + +* Number of selectors 377 +* pt2_n_tasks_max 1 +* Number of tasks 377 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3330828543752432E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 376 -14.382277 0.00 0.042270 0.00 0.000590 0.00 0.3917 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.636837 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.356732 s ] [ CPU TIME: 428.458399 s ] <<<<< .. + +* Number of generators 373 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.636837 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.356997 s ] [ CPU TIME: 428.465897 s ] <<<<< .. + +* Number of selectors 373 +* pt2_n_tasks_max 1 +* Number of tasks 373 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3330439221113921E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 372 -14.382234 0.00 0.042741 0.00 0.000592 0.00 0.4371 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.837676 s ] [ CPU TIME: 441.343005 s ] <<<<< .. + +* Number of generators 309 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.837935 s ] [ CPU TIME: 441.350316 s ] <<<<< .. + +* Number of selectors 309 +* pt2_n_tasks_max 1 +* Number of tasks 309 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3324210058897734E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 308 -14.380640 0.00 0.057125 0.00 0.000941 0.00 0.3861 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.264313 s ] [ CPU TIME: 452.791594 s ] <<<<< .. + +* Number of generators 309 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.264571 s ] [ CPU TIME: 452.798898 s ] <<<<< .. + +* Number of selectors 309 +* pt2_n_tasks_max 1 +* Number of tasks 309 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3324210058897734E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 308 -14.380645 0.00 0.057125 0.00 0.000941 0.00 0.4176 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.718416 s ] [ CPU TIME: 465.045171 s ] <<<<< .. + +* Number of generators 310 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.718674 s ] [ CPU TIME: 465.052193 s ] <<<<< .. + +* Number of selectors 310 +* pt2_n_tasks_max 1 +* Number of tasks 310 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3324307389557361E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 309 -14.337548 0.00 0.051950 0.00 0.001661 0.00 0.3124 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 411.645204191083 -1.434845387920110E-002 -7.610572879596227E-002 + -4.633738870041881E-003 1.446071273198434E-004 -8.224738606409054E-003 + 1.812168722664730E-003 0.000000000000000E+000 -2.087651817145997E-009 + 3.233535620524220E-002 + -1.434845387920110E-002 9.959503161579865E-004 -1.259758597354973E-009 + 0.000000000000000E+000 -7.884396708032490E-012 -7.809955955587094E-005 + -1.753298759497106E-004 0.000000000000000E+000 0.000000000000000E+000 + -2.427425640406725E-011 + -7.610572879596227E-002 -1.259758597354973E-009 9.959480672023834E-004 + 0.000000000000000E+000 -4.597848066001413E-010 -1.752961238668629E-004 + 7.811810941485257E-005 0.000000000000000E+000 0.000000000000000E+000 + -1.686118232065469E-012 + -4.633738870041881E-003 0.000000000000000E+000 0.000000000000000E+000 + 1.302633509425729E-003 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5.258250660826196E-004 + 1.446071273198434E-004 -7.884396708032490E-012 -4.597848066001413E-010 + 0.000000000000000E+000 5.607318213952296E-004 -4.885352511369378E-011 + 1.518207480474377E-011 -2.586697880043085E-012 -1.147681322330369E-009 + 0.000000000000000E+000 + -8.224738606409054E-003 -7.809955955587094E-005 -1.752961238668629E-004 + 0.000000000000000E+000 -4.885352511369378E-011 5.896394975008023E-004 + 5.613268286153331E-010 0.000000000000000E+000 0.000000000000000E+000 + -2.271141169237051E-011 + 1.812168722664730E-003 -1.753298759497106E-004 7.811810941485257E-005 + 0.000000000000000E+000 1.518207480474377E-011 5.613268286153331E-010 + 5.919140543611932E-004 0.000000000000000E+000 0.000000000000000E+000 + 8.564611692933448E-012 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -2.586697880043085E-012 0.000000000000000E+000 + 0.000000000000000E+000 9.406626447878959E-004 -6.711348655655545E-010 + -5.127030206306707E-010 + -2.087651817145997E-009 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -1.147681322330369E-009 0.000000000000000E+000 + 0.000000000000000E+000 -6.711348655655545E-010 9.406624023862310E-004 + 1.343242284814918E-009 + 3.233535620524220E-002 -2.427425640406725E-011 -1.686118232065469E-012 + 5.258250660826196E-004 0.000000000000000E+000 -2.271141169237051E-011 + 8.564611692933448E-012 -5.127030206306707E-010 1.343242284814918E-009 + 1.661194585054756E-003 + ------- + +.. >>>>> [ RES MEM : 2.634682 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.065416 s ] [ CPU TIME: 474.113206 s ] <<<<< .. + +* Number of generators 1428 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.006787 1.041200 1.041200 1.009961 + 1.000387 1.000000 1.000001 1.003274 1.003273 + 1.823763 + +.. >>>>> [ RES MEM : 2.634682 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.070781 s ] [ CPU TIME: 474.263151 s ] <<<<< .. + +* Number of selectors 1428 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.006787 1.041200 1.041200 1.009961 + 1.000387 1.000000 1.000001 1.003274 1.003273 + 1.823763 +* Correlation ratio 0.9995255359281815 + +Summary at N_det = 1612 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.54579436 -14.54530200 -14.54530197 -14.40924446 -14.37814062 -14.37791887 -14.37789185 -14.37441509 -14.37441504 -14.33160615 +# Excit. (au) 0.00000000 0.00049235 0.00049239 0.13654990 0.16765373 0.16787549 0.16790250 0.17137926 0.17137932 0.21418821 +# Excit. (eV) 0.00000000 0.01339763 0.01339855 3.71571351 4.56209223 4.56812645 4.56886161 4.66346909 4.66347063 5.82836021 +# PT2 -0.00631582 0.00000000 -0.00658861 0.00000000 -0.00659265 0.00000000 -0.00507331 0.00000000 -0.00421251 0.00000000 -0.00435816 0.00000000 -0.00434183 0.00000000 -0.00622514 0.00000000 -0.00623039 0.00000000 -0.00594186 0.00000000 +# rPT2 -0.00001531 0.00000000 -0.00658205 0.00000000 -0.00658609 0.00000000 -0.00506671 0.00000000 -0.00421015 0.00000000 -0.00435560 0.00000000 -0.00433926 0.00000000 -0.00621929 0.00000000 -0.00622453 0.00000000 -0.00593200 0.00000000 +# +# E+PT2 -14.55211018 0.00000000 -14.55189061 0.00000000 -14.55189462 0.00000000 -14.41431777 0.00000000 -14.38235314 0.00000000 -14.38227704 0.00000000 -14.38223368 0.00000000 -14.38064024 0.00000000 -14.38064543 0.00000000 -14.33754801 0.00000000 +# E+rPT2 -14.54580966 0.00000000 -14.55188406 0.00000000 -14.55188806 0.00000000 -14.41431117 0.00000000 -14.38235077 0.00000000 -14.38227447 0.00000000 -14.38223111 0.00000000 -14.38063438 0.00000000 -14.38063957 0.00000000 -14.33753816 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.00021956 0.00000000 0.00021555 0.00000000 0.13779241 0.00000000 0.16975704 0.00000000 0.16983314 0.00000000 0.16987649 0.00000000 0.17146994 0.00000000 0.17146475 0.00000000 0.21456216 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 0.00597465 0.00000000 0.00586549 0.00000000 3.74952391 0.00000000 4.61932615 0.00000000 4.62139692 0.00000000 4.62257668 0.00000000 4.66593656 0.00000000 4.66579530 0.00000000 5.83853616 0.00000000 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 1612 + N_states = 10 + N_sop = 700 + + * State 1 + < S^2 > = 1.99999994141998 + E = -14.5457943575455 + Variance = 5.649588016577869E-002 +/- 0.000000000000000E+000 + PT norm = 20.2890414803431 +/- 0.000000000000000E+000 + PT2 = -6.315818036497153E-003 +/- 0.000000000000000E+000 + rPT2 = -1.530568627079571E-005 +/- 0.000000000000000E+000 + E+PT2 = -14.5521101755820 +/- 0.000000000000000E+000 + E+rPT2 = -14.5458096632318 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.00000003859751 + E = -14.5453020037365 + Variance = 6.032516064422925E-002 +/- 0.000000000000000E+000 + PT norm = 3.155868051991380E-002 +/- 0.000000000000000E+000 + PT2 = -6.588607670984764E-003 +/- 0.000000000000000E+000 + rPT2 = -6.582052273941563E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.5518906114074 +/- 0.000000000000000E+000 + E+rPT2 = -14.5518840560104 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 2.00000001798469 + E = -14.5453019699602 + Variance = 6.032508859261228E-002 +/- 0.000000000000000E+000 + PT norm = 3.155864488856237E-002 +/- 0.000000000000000E+000 + PT2 = -6.592652893604806E-003 +/- 0.000000000000000E+000 + rPT2 = -6.586093486526485E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.5518946228538 +/- 0.000000000000000E+000 + E+rPT2 = -14.5518880634467 +/- 0.000000000000000E+000 + + * State 4 + < S^2 > = 1.99999995818476 + E = -14.4092444569100 + Variance = 4.816255971242855E-002 +/- 0.000000000000000E+000 + PT norm = 3.609201448278731E-002 +/- 0.000000000000000E+000 + PT2 = -5.073309303960077E-003 +/- 0.000000000000000E+000 + rPT2 = -5.066709238723200E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.4143177662140 +/- 0.000000000000000E+000 + E+rPT2 = -14.4143111661487 +/- 0.000000000000000E+000 + + * State 5 + < S^2 > = 2.00000000454900 + E = -14.3781406243873 + Variance = 4.170978474717282E-002 +/- 0.000000000000000E+000 + PT norm = 2.367977663313633E-002 +/- 0.000000000000000E+000 + PT2 = -4.212511078541687E-003 +/- 0.000000000000000E+000 + rPT2 = -4.210150313288170E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3823531354659 +/- 0.000000000000000E+000 + E+rPT2 = -14.3823507747006 +/- 0.000000000000000E+000 + + * State 6 + < S^2 > = 2.00000005867501 + E = -14.3779188712012 + Variance = 4.227016286400558E-002 +/- 0.000000000000000E+000 + PT norm = 2.428249364255661E-002 +/- 0.000000000000000E+000 + PT2 = -4.358164914432735E-003 +/- 0.000000000000000E+000 + rPT2 = -4.355596682593494E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3822770361156 +/- 0.000000000000000E+000 + E+rPT2 = -14.3822744678837 +/- 0.000000000000000E+000 + + * State 7 + < S^2 > = 2.00000002993473 + E = -14.3778918544432 + Variance = 4.274093917228629E-002 +/- 0.000000000000000E+000 + PT norm = 2.432928388508781E-002 +/- 0.000000000000000E+000 + PT2 = -4.341826189621202E-003 +/- 0.000000000000000E+000 + rPT2 = -4.339257721990061E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3822336806329 +/- 0.000000000000000E+000 + E+rPT2 = -14.3822311121652 +/- 0.000000000000000E+000 + + * State 8 + < S^2 > = 2.00000001659717 + E = -14.3744150948717 + Variance = 5.712492096812007E-002 +/- 0.000000000000000E+000 + PT norm = 3.067022407462808E-002 +/- 0.000000000000000E+000 + PT2 = -6.225140339151582E-003 +/- 0.000000000000000E+000 + rPT2 = -6.219290085291249E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3806402352108 +/- 0.000000000000000E+000 + E+rPT2 = -14.3806343849570 +/- 0.000000000000000E+000 + + * State 9 + < S^2 > = 2.00000002290618 + E = -14.3744150383578 + Variance = 5.712485340370399E-002 +/- 0.000000000000000E+000 + PT norm = 3.067022012288518E-002 +/- 0.000000000000000E+000 + PT2 = -6.230387919610069E-003 +/- 0.000000000000000E+000 + rPT2 = -6.224532735693180E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3806454262774 +/- 0.000000000000000E+000 + E+rPT2 = -14.3806395710935 +/- 0.000000000000000E+000 + + * State 10 + < S^2 > = 1.99999996287514 + E = -14.3316061523611 + Variance = 5.195003311103634E-002 +/- 0.000000000000000E+000 + PT norm = 4.075775490694692E-002 +/- 0.000000000000000E+000 + PT2 = -5.941858689362830E-003 +/- 0.000000000000000E+000 + rPT2 = -5.932004475649361E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3375480110505 +/- 0.000000000000000E+000 + E+rPT2 = -14.3375381568368 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.923538090899626E-004 1.339763478700581E-002 + Delta E = 4.923875853659609E-004 1.339855388664907E-002 + Delta E = 0.136549900635519 3.71571350752429 + Delta E = 0.167653733158195 4.56209223136366 + Delta E = 0.167875486344386 4.56812644526956 + Delta E = 0.167902503102296 4.56886160898501 + Delta E = 0.171379262673851 4.66346909271306 + Delta E = 0.171379319187784 4.66347063053611 + Delta E = 0.214188205184403 5.82836020716265 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 2.195641746031429E-004 5.974647843347527E-003 + Delta E = 2.155527282590997E-004 5.865490785774440E-003 + Delta E = 0.137792409368057 3.74952390547567 + Delta E = 0.169757040116151 4.61932615125503 + Delta E = 0.169833139466451 4.62139692086017 + Delta E = 0.169876494949172 4.62257668409708 + Delta E = 0.171469940371197 4.66593655950207 + Delta E = 0.171464749304672 4.66579530333186 + Delta E = 0.214562164531538 5.83853616328527 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -6.074392778581205E-003 -0.165292711253070 + Delta E = -6.078400214890129E-003 -0.165401759191987 + Delta E = 0.131498497083066 3.57825776186319 + Delta E = 0.163458888531177 4.44794465036922 + Delta E = 0.163535195348063 4.45002106542992 + Delta E = 0.163578551066576 4.45120083508305 + Delta E = 0.165175278274830 4.49465001247482 + Delta E = 0.165170092138361 4.49450889045833 + Delta E = 0.208271506395024 5.66735856959771 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3699786532167 + Vee = 4.31682503299001 + Vecp = 0.000000000000000E+000 + T = 14.5073592626811 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.4017853059784 + Vee = 4.33484535999536 + Vecp = 0.000000000000000E+000 + T = 14.5216379422466 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.4017854676298 + Vee = 4.33484552132893 + Vecp = 0.000000000000000E+000 + T = 14.5216379763407 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4970187663307 + Vee = 3.72999837597624 + Vecp = 0.000000000000000E+000 + T = 14.3577759334445 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3417551675692 + Vee = 3.64207808728992 + Vecp = 0.000000000000000E+000 + T = 14.3215364558919 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3425881556614 + Vee = 3.64293115874877 + Vecp = 0.000000000000000E+000 + T = 14.3217381257115 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3424987278599 + Vee = 3.64299465271988 + Vecp = 0.000000000000000E+000 + T = 14.3216122206968 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9481327058484 + Vee = 4.22929062523706 + Vecp = 0.000000000000000E+000 + T = 14.3444269857397 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9481316718554 + Vee = 4.22929034595811 + Vecp = 0.000000000000000E+000 + T = 14.3444262875395 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.5350828986145 + Vee = 3.80859498023223 + Vecp = 0.000000000000000E+000 + T = 14.3948817660211 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0455 -14.54580515 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0482 -14.55074693 -0.00494178 -0.13447277 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0482 -14.55074955 -0.00494441 -0.13454419 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0424 -14.41348177 0.13232338 3.60070404 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0413 -14.38159219 0.16421295 4.46846385 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0418 -14.38151590 0.16428925 4.47053986 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0418 -14.38147073 0.16433441 4.47176895 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0515 -14.37957273 0.16623242 4.52341625 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0515 -14.37957701 0.16622814 4.52329987 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0414 -14.33665601 0.20914914 5.69124008 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1855 +* Number of unique beta determinants 73 + +.. >>>>> [ RES MEM : 2.635944 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.220348 s ] [ CPU TIME: 478.422947 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 6326 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.1044880747795105 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.5451414796 2.000006 0.289E-03 -14.5440745801 2.000146 0.458E-03 -14.5433686539 2.000120 0.494E-03 -14.4091392227 2.000011 0.352E-03 -14.3781390545 2.000000 0.326E-03 -14.3770124080 2.000073 0.444E-03 -14.3759017797 2.000072 0.554E-03 -14.3744150949 2.000000 0.310E-03 -14.3744150384 2.000000 0.310E-03 -14.3316056627 2.000000 0.385E-03 + 1 -14.5481077556 2.000006 0.161E-03 -14.5476375219 2.000001 0.297E-04 -14.5475566937 2.000005 0.315E-03 -14.4121195193 2.000001 0.283E-04 -14.3808493239 2.000000 0.499E-04 -14.3806463337 2.000004 0.167E-03 -14.3805974420 2.000002 0.356E-03 -14.3769763156 2.000000 0.120E-04 -14.3769756037 2.000000 0.106E-04 -14.3349259249 2.000000 0.232E-04 + 2 -14.5483128793 2.000001 0.228E-04 -14.5477539472 2.000000 0.226E-04 -14.5477327781 2.000000 0.773E-06 -14.4122461927 2.000000 0.186E-05 -14.3809664271 2.000000 0.395E-04 -14.3808010440 2.000000 0.218E-03 -14.3807959039 2.000000 0.508E-04 -14.3770375244 2.000000 0.226E-05 -14.3770374813 2.000000 0.236E-05 -14.3350561900 2.000000 0.491E-05 + 3 -14.5483342971 2.000000 0.586E-06 -14.5477735291 2.000000 0.361E-06 -14.5477368900 2.000000 0.410E-07 -14.4122517714 2.000000 0.351E-06 -14.3809719752 2.000000 0.739E-05 -14.3808097753 2.000000 0.175E-05 -14.3808082770 2.000000 0.426E-05 -14.3770414545 2.000000 0.685E-06 -14.3770414310 2.000000 0.114E-06 -14.3350633293 2.000000 0.135E-05 + 4 -14.5483373787 2.000000 0.445E-07 -14.5477760783 2.000000 0.296E-07 -14.5477371696 2.000000 0.274E-08 -14.4122522789 2.000000 0.596E-07 -14.3809725589 2.000000 0.469E-07 -14.3808104901 2.000000 0.894E-08 -14.3808100463 2.000000 0.534E-07 -14.3770417813 2.000000 0.188E-07 -14.3770417314 2.000000 0.639E-08 -14.3350645987 2.000000 0.215E-06 + 5 -14.5483377916 2.000000 0.138E-07 -14.5477763440 2.000000 0.266E-08 -14.5477371916 2.000000 0.385E-09 -14.4122524397 2.000000 0.128E-07 -14.3809726706 2.000000 0.901E-08 -14.3808105305 2.000000 0.894E-09 -14.3808102231 2.000000 0.254E-08 -14.3770418087 2.000000 0.544E-09 -14.3770417519 2.000000 0.564E-09 -14.3350649535 2.000000 0.501E-07 + 6 -14.5483379135 2.000000 0.820E-08 -14.5477763663 2.000000 0.236E-09 -14.5477371943 2.000000 0.355E-10 -14.4122525133 2.000000 0.441E-08 -14.3809727273 2.000000 0.536E-08 -14.3808105351 2.000000 0.101E-09 -14.3808102421 2.000000 0.194E-09 -14.3770418110 2.000000 0.157E-09 -14.3770417541 2.000000 0.203E-09 -14.3350651219 2.000000 0.177E-07 + 7 -14.5483379713 2.000000 0.217E-08 -14.5477763685 2.000000 0.301E-10 -14.5477371946 2.000000 0.489E-11 -14.4122525364 2.000000 0.492E-09 -14.3809727594 2.000000 0.123E-08 -14.3808105355 2.000000 0.108E-10 -14.3808102433 2.000000 0.203E-10 -14.3770418116 2.000000 0.458E-10 -14.3770417549 2.000000 0.448E-10 -14.3350651692 2.000000 0.170E-08 + 8 -14.5483379841 2.000000 0.206E-09 -14.5477763688 2.000000 0.316E-11 -14.5477371946 2.000000 0.414E-12 -14.4122525395 2.000000 0.536E-10 -14.3809727657 2.000000 0.208E-09 -14.3808105355 2.000000 0.133E-11 -14.3808102435 2.000000 0.246E-11 -14.3770418118 2.000000 0.619E-11 -14.3770417551 2.000000 0.511E-11 -14.3350651744 2.000000 0.115E-09 + 9 -14.5483379853 2.000000 0.121E-10 -14.5477763688 2.000000 0.204E-12 -14.5477371946 2.000000 0.166E-13 -14.4122525398 2.000000 0.219E-11 -14.3809727667 2.000000 0.939E-11 -14.3808105356 2.000000 0.638E-13 -14.3808102435 2.000000 0.139E-12 -14.3770418118 2.000000 0.565E-12 -14.3770417551 2.000000 0.513E-12 -14.3350651749 2.000000 0.781E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.759777 GB ] [ VIRT MEM : 5.676083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.774563 s ] [ CPU TIME: 521.929647 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.724754 GB ] [ VIRT MEM : 5.628746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.775428 s ] [ CPU TIME: 521.953917 s ] <<<<< .. + +* Energy of state 1 -14.54833798529386 +* S^2 of state 1 1.999999953845520 +* Energy of state 2 -14.54777636878976 +* S^2 of state 2 2.000000048546463 +* Energy of state 3 -14.54773719458933 +* S^2 of state 3 1.999999960225523 +* Energy of state 4 -14.41225253976775 +* S^2 of state 4 2.000000015114748 +* Energy of state 5 -14.38097276665929 +* S^2 of state 5 1.999999964169362 +* Energy of state 6 -14.38081053555086 +* S^2 of state 6 1.999999962951161 +* Energy of state 7 -14.38081024348357 +* S^2 of state 7 2.000000030438375 +* Energy of state 8 -14.37704181182683 +* S^2 of state 8 2.000000035074033 +* Energy of state 9 -14.37704175513435 +* S^2 of state 9 1.999999957831512 +* Energy of state 10 -14.33506517486218 +* S^2 of state 10 2.000000011222850 +* Saved determinants 6326 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.697060 GB ] [ VIRT MEM : 5.599953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.023487 s ] [ CPU TIME: 527.607137 s ] <<<<< .. + +* Number of generators 5534 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.006523 1.005211 1.005217 1.011302 + 1.000622 1.000000 1.000000 1.002779 1.002779 + 1.832631 + +.. >>>>> [ RES MEM : 2.697060 GB ] [ VIRT MEM : 5.599953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.031500 s ] [ CPU TIME: 527.831345 s ] <<<<< .. + +* Number of selectors 5534 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -14.54833798529386 +* PT2 Energy denominator -14.54777636878976 +* PT2 Energy denominator -14.54773719458933 +* PT2 Energy denominator -14.41225253976775 +* PT2 Energy denominator -14.38097276665929 +* PT2 Energy denominator -14.38081053555086 +* PT2 Energy denominator -14.38081024348357 +* PT2 Energy denominator -14.37704181182683 +* PT2 Energy denominator -14.37704175513435 +* PT2 Energy denominator -14.33506517486218 + +.. >>>>> [ RES MEM : 2.707863 GB ] [ VIRT MEM : 5.608036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.049419 s ] [ CPU TIME: 528.332605 s ] <<<<< .. + +* Number of generators 983 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.707863 GB ] [ VIRT MEM : 5.608036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.049677 s ] [ CPU TIME: 528.339855 s ] <<<<< .. + +* Number of selectors 983 +* pt2_n_tasks_max 1 +* Number of tasks 983 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.6467303041368723E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 982 -14.551821 0.00 0.025362 0.00 411.644911 0.00 0.7777 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.755070 GB ] [ VIRT MEM : 5.667076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.896142 s ] [ CPU TIME: 546.152052 s ] <<<<< .. + +* Number of generators 1606 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 2.755070 GB ] [ VIRT MEM : 5.667076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.910073 s ] [ CPU TIME: 546.494542 s ] <<<<< .. + +* Number of selectors 1606 +* pt2_n_tasks_max 1 +* Number of tasks 1606 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.6527946002781392E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1427 -14.551828 0.122E-06 0.028738 0.182E-05 0.000697 0.872E-08 1.0001 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.768993 GB ] [ VIRT MEM : 5.678974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.978589 s ] [ CPU TIME: 568.625249 s ] <<<<< .. + +* Number of generators 1546 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 2.768993 GB ] [ VIRT MEM : 5.678974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.003198 s ] [ CPU TIME: 569.265071 s ] <<<<< .. + +* Number of selectors 1546 +* pt2_n_tasks_max 1 +* Number of tasks 1546 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.6522106163203717E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1495 -14.551223 0.00 0.029402 0.00 0.000701 0.00 0.9805 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.777283 GB ] [ VIRT MEM : 5.675900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.037452 s ] [ CPU TIME: 591.129305 s ] <<<<< .. + +* Number of generators 1294 +* Number of comb teeth 2 + +.. >>>>> [ RES MEM : 2.777283 GB ] [ VIRT MEM : 5.675900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.061808 s ] [ CPU TIME: 591.689461 s ] <<<<< .. + +* Number of selectors 1294 +* pt2_n_tasks_max 1 +* Number of tasks 1294 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.6497575856745243E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1255 -14.414185 0.00 0.014148 0.00 0.000960 0.00 0.8270 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.766991 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.923203 s ] [ CPU TIME: 610.000714 s ] <<<<< .. + +* Number of generators 946 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.766991 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.923460 s ] [ CPU TIME: 610.006632 s ] <<<<< .. + +* Number of selectors 946 +* pt2_n_tasks_max 1 +* Number of tasks 946 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.6463701806962491E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 945 -14.382201 0.00 0.010450 0.00 0.000241 0.00 0.6848 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.767998 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.662687 s ] [ CPU TIME: 626.031689 s ] <<<<< .. + +* Number of generators 1653 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 2.767998 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.704057 s ] [ CPU TIME: 627.024502 s ] <<<<< .. + +* Number of selectors 1653 +* pt2_n_tasks_max 1 +* Number of tasks 1653 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.6532520543783904E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1443 -14.382111 0.740E-07 0.010761 0.106E-05 0.000260 0.546E-08 1.0002 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.769516 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.805920 s ] [ CPU TIME: 650.553208 s ] <<<<< .. + +* Number of generators 1679 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 2.769516 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.824343 s ] [ CPU TIME: 650.996709 s ] <<<<< .. + +* Number of selectors 1679 +* pt2_n_tasks_max 1 +* Number of tasks 1679 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.6535051140934228E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1533 -14.382102 0.717E-07 0.010761 0.102E-05 0.000260 0.529E-08 1.0002 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.930559 s ] [ CPU TIME: 674.100459 s ] <<<<< .. + +* Number of generators 946 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.930804 s ] [ CPU TIME: 674.107162 s ] <<<<< .. + +* Number of selectors 946 +* pt2_n_tasks_max 1 +* Number of tasks 946 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.6463701806962491E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 945 -14.380395 0.00 0.025965 0.00 0.000616 0.00 0.8489 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.823026 s ] [ CPU TIME: 697.793840 s ] <<<<< .. + +* Number of generators 946 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.823284 s ] [ CPU TIME: 697.800979 s ] <<<<< .. + +* Number of selectors 946 +* pt2_n_tasks_max 1 +* Number of tasks 946 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.6463701806962491E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 945 -14.380400 0.00 0.025965 0.00 0.000616 0.00 0.7956 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 2.768387 GB ] [ VIRT MEM : 5.662487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.657898 s ] [ CPU TIME: 719.999699 s ] <<<<< .. + +* Number of generators 1373 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 2.768387 GB ] [ VIRT MEM : 5.662487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.679191 s ] [ CPU TIME: 720.592898 s ] <<<<< .. + +* Number of selectors 1373 +* pt2_n_tasks_max 1 +* Number of tasks 1373 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.6505267959088087E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 1277 -14.337416 0.00 0.012606 0.00 0.001661 0.00 0.8611 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 411.644910683398 -7.646073306176558E-002 4.370990052738139E-005 + 3.128406160052573E-003 -1.628406372945012E-004 1.588393674526874E-003 + -6.801387493485412E-003 4.908655084173179E-011 1.803433554351242E-009 + 0.137938265259206 + -7.646073306176558E-002 6.974144673256837E-004 -4.089600129922344E-009 + 0.000000000000000E+000 1.062606868512562E-009 4.818308915773041E-005 + -2.022320077693212E-004 0.000000000000000E+000 0.000000000000000E+000 + -2.320289373298728E-011 + 4.370990052738139E-005 -4.089600129922344E-009 7.005849311544007E-004 + 0.000000000000000E+000 1.198901472544072E-010 -2.021935880877855E-004 + -4.817488911250088E-005 0.000000000000000E+000 0.000000000000000E+000 + 2.369693434468171E-011 + 3.128406160052573E-003 0.000000000000000E+000 0.000000000000000E+000 + 9.597202784929395E-004 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + -5.212027397883863E-004 + -1.628406372945012E-004 1.062606868512562E-009 1.198901472544072E-010 + 0.000000000000000E+000 2.405357207970312E-004 7.315920851548402E-009 + -1.224567887190682E-008 -4.997508131617464E-011 -9.271028317532793E-010 + 0.000000000000000E+000 + 1.588393674526874E-003 4.818308915773041E-005 -2.021935880877855E-004 + 0.000000000000000E+000 7.315920851548402E-009 2.603469519787581E-004 + -2.160421292357597E-009 0.000000000000000E+000 0.000000000000000E+000 + 6.202132570208651E-012 + -6.801387493485412E-003 -2.022320077693212E-004 -4.817488911250088E-005 + 0.000000000000000E+000 -1.224567887190682E-008 -2.160421292357597E-009 + 2.603487310821536E-004 0.000000000000000E+000 0.000000000000000E+000 + -1.435299768862318E-011 + 4.908655084173179E-011 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -4.997508131617464E-011 0.000000000000000E+000 + 0.000000000000000E+000 6.155743849676494E-004 -2.083595350742626E-010 + 5.220022935759364E-010 + 1.803433554351242E-009 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -9.271028317532793E-010 0.000000000000000E+000 + 0.000000000000000E+000 -2.083595350742626E-010 6.155729517978955E-004 + -4.250458262034797E-010 + 0.137938265259206 -2.320289373298728E-011 2.369693434468171E-011 + -5.212027397883863E-004 0.000000000000000E+000 6.202132570208651E-012 + -1.435299768862318E-011 5.220022935759364E-010 -4.250458262034797E-010 + 1.660702432512113E-003 + ------- + +.. >>>>> [ RES MEM : 2.769897 GB ] [ VIRT MEM : 5.663986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.605033 s ] [ CPU TIME: 740.470743 s ] <<<<< .. + +* Number of generators 5534 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.006523 1.005211 1.005217 1.011302 + 1.000622 1.000000 1.000000 1.002779 1.002779 + 1.832631 + +.. >>>>> [ RES MEM : 2.769897 GB ] [ VIRT MEM : 5.663986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.613611 s ] [ CPU TIME: 740.685194 s ] <<<<< .. + +* Number of selectors 5534 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.006523 1.005211 1.005217 1.011302 + 1.000622 1.000000 1.000000 1.002779 1.002779 + 1.832631 +* Correlation ratio 0.9997574241675578 + +Summary at N_det = 6326 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.54833799 -14.54777637 -14.54773719 -14.41225254 -14.38097277 -14.38081054 -14.38081024 -14.37704181 -14.37704176 -14.33506517 +# Excit. (au) 0.00000000 0.00056162 0.00060079 0.13608545 0.16736522 0.16752745 0.16752774 0.17129617 0.17129623 0.21327281 +# Excit. (eV) 0.00000000 0.01528237 0.01634835 3.70307504 4.55424135 4.55865588 4.55866383 4.66120812 4.66120966 5.80345104 +# PT2 -0.00348296 0.00000000 -0.00405139 0.00000012 -0.00348549 0.00000000 -0.00193249 0.00000000 -0.00122803 0.00000000 -0.00130084 0.00000007 -0.00129130 0.00000007 -0.00335356 0.00000000 -0.00335852 0.00000000 -0.00235073 0.00000000 +# rPT2 -0.00000844 0.00000000 -0.00404857 0.00000012 -0.00348305 0.00000000 -0.00193064 0.00000000 -0.00122774 0.00000000 -0.00130051 0.00000007 -0.00129097 0.00000007 -0.00335149 0.00000000 -0.00335646 0.00000000 -0.00234683 0.00000000 +# +# E+PT2 -14.55182095 0.00000000 -14.55182776 0.00000012 -14.55122269 0.00000000 -14.41418503 0.00000000 -14.38220080 0.00000000 -14.38211138 0.00000007 -14.38210155 0.00000007 -14.38039537 0.00000000 -14.38040028 0.00000000 -14.33741590 0.00000000 +# E+rPT2 -14.54834643 0.00000000 -14.55182494 0.00000012 -14.55122025 0.00000000 -14.41418318 0.00000000 -14.38220051 0.00000000 -14.38211104 0.00000007 -14.38210121 0.00000007 -14.38039331 0.00000000 -14.38039821 0.00000000 -14.33741200 0.00000000 +# Excit. (au) 0.00000000 0.00000000 -0.00000681 0.00000012 0.00059826 0.00000000 0.13763592 0.00000000 0.16962015 0.00000000 0.16970957 0.00000007 0.16971940 0.00000007 0.17142558 0.00000000 0.17142067 0.00000000 0.21440505 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 -0.00018536 0.00000325 0.01627956 0.00000000 3.74526551 0.00000000 4.61560116 0.00000000 4.61803444 0.00000197 4.61830204 0.00000192 4.66472947 0.00000000 4.66459590 0.00000000 5.83426080 0.00000000 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 6326 + N_states = 10 + N_sop = 2312 + + * State 1 + < S^2 > = 1.99999995384552 + E = -14.5483379852939 + Variance = 2.536186835317546E-002 +/- 0.000000000000000E+000 + PT norm = 20.2890342471838 +/- 0.000000000000000E+000 + PT2 = -3.482964613780056E-003 +/- 0.000000000000000E+000 + rPT2 = -8.440585412799055E-006 +/- 0.000000000000000E+000 + E+PT2 = -14.5518209499076 +/- 0.000000000000000E+000 + E+rPT2 = -14.5483464258793 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.00000004854646 + E = -14.5477763687898 + Variance = 2.873758325919826E-002 +/- 1.776696976747156E-006 + PT norm = 2.640860593302274E-002 +/- 1.614087666502693E-007 + PT2 = -4.051392904861927E-003 +/- 1.194830525392743E-007 + rPT2 = -4.048569374008521E-003 +/- 1.193997814043274E-007 + E+PT2 = -14.5518277616946 +/- 1.194830525392743E-007 + E+rPT2 = -14.5518249381638 +/- 1.193997814043274E-007 + + * State 3 + < S^2 > = 1.99999996022552 + E = -14.5477371945893 + Variance = 2.940157213313386E-002 +/- 0.000000000000000E+000 + PT norm = 2.646856496212820E-002 +/- 0.000000000000000E+000 + PT2 = -3.485492878692223E-003 +/- 0.000000000000000E+000 + rPT2 = -3.483052704453067E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.5512226874680 +/- 0.000000000000000E+000 + E+rPT2 = -14.5512202472938 +/- 0.000000000000000E+000 + + * State 4 + < S^2 > = 2.00000001511475 + E = -14.4122525397678 + Variance = 1.414838950016499E-002 +/- 0.000000000000000E+000 + PT norm = 3.097935245438386E-002 +/- 0.000000000000000E+000 + PT2 = -1.932493743198822E-003 +/- 0.000000000000000E+000 + rPT2 = -1.930640868007308E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.4141850335110 +/- 0.000000000000000E+000 + E+rPT2 = -14.4141831806358 +/- 0.000000000000000E+000 + + * State 5 + < S^2 > = 1.99999996416936 + E = -14.3809727666593 + Variance = 1.045022550468293E-002 +/- 0.000000000000000E+000 + PT norm = 1.550921406122925E-002 +/- 0.000000000000000E+000 + PT2 = -1.228033997445823E-003 +/- 0.000000000000000E+000 + rPT2 = -1.227738682436893E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3822008006567 +/- 0.000000000000000E+000 + E+rPT2 = -14.3822005053417 +/- 0.000000000000000E+000 + + * State 6 + < S^2 > = 1.99999996295116 + E = -14.3808105355509 + Variance = 1.076096733642125E-002 +/- 1.035171846117500E-006 + PT norm = 1.613527043401375E-002 +/- 1.660328971879716E-007 + PT2 = -1.300843882930841E-003 +/- 7.255366639393345E-008 + rPT2 = -1.300505300339865E-003 +/- 7.253478218447927E-008 + E+PT2 = -14.3821113794338 +/- 7.255366639393345E-008 + E+rPT2 = -14.3821110408512 +/- 7.253478218447927E-008 + + * State 7 + < S^2 > = 2.00000003043838 + E = -14.3808102434836 + Variance = 1.076132849810977E-002 +/- 1.010544238378230E-006 + PT norm = 1.613532556480202E-002 +/- 1.613914091797329E-007 + PT2 = -1.291301649729039E-003 +/- 7.068868618425327E-008 + rPT2 = -1.290965548486620E-003 +/- 7.067028726463871E-008 + E+PT2 = -14.3821015451333 +/- 7.068868618425327E-008 + E+rPT2 = -14.3821012090321 +/- 7.067028726463871E-008 + + * State 8 + < S^2 > = 2.00000003507403 + E = -14.3770418118268 + Variance = 2.596476668432249E-002 +/- 0.000000000000000E+000 + PT norm = 2.481077155123656E-002 +/- 0.000000000000000E+000 + PT2 = -3.353557354418637E-003 +/- 0.000000000000000E+000 + rPT2 = -3.351494260400568E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3803953691812 +/- 0.000000000000000E+000 + E+rPT2 = -14.3803933060872 +/- 0.000000000000000E+000 + + * State 9 + < S^2 > = 1.99999995783151 + E = -14.3770417551343 + Variance = 2.596475899764604E-002 +/- 0.000000000000000E+000 + PT norm = 2.481074266921278E-002 +/- 0.000000000000000E+000 + PT2 = -3.358522574574001E-003 +/- 0.000000000000000E+000 + rPT2 = -3.356456430781325E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3804002777089 +/- 0.000000000000000E+000 + E+rPT2 = -14.3803982115651 +/- 0.000000000000000E+000 + + * State 10 + < S^2 > = 2.00000001122285 + E = -14.3350651748622 + Variance = 1.260649680838089E-002 +/- 0.000000000000000E+000 + PT norm = 4.075171692716901E-002 +/- 0.000000000000000E+000 + PT2 = -2.350727231394042E-003 +/- 0.000000000000000E+000 + rPT2 = -2.346829845361159E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3374159020936 +/- 0.000000000000000E+000 + E+rPT2 = -14.3374120047075 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.616165041075760E-004 1.528236945357603E-002 + Delta E = 6.007907045333383E-004 1.634835415946755E-002 + Delta E = 0.136085445526112 3.70307503532013 + Delta E = 0.167365218634577 4.55424134822472 + Delta E = 0.167527449743003 4.55865588326366 + Delta E = 0.167527741810289 4.55866383082242 + Delta E = 0.171296173467038 4.66120811934987 + Delta E = 0.171296230159518 4.66120966203143 + Delta E = 0.213272810431688 5.80345103746315 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -6.811786973513929E-006 -1.853582371723825E-004 + Delta E = 5.982624396219521E-004 1.627955654014952E-002 + Delta E = 0.137635916396694 3.74526551316034 + Delta E = 0.169620149250912 4.61560115962444 + Delta E = 0.169709570473853 4.61803443599004 + Delta E = 0.169719404774341 4.61830204104130 + Delta E = 0.171425580726400 4.66472947161264 + Delta E = 0.171420672198725 4.66459590371914 + Delta E = 0.214405047814075 5.83426079796739 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -3.478512284488118E-003 -9.465517749486858E-002 + Delta E = -2.873821414506901E-003 -7.820069438643208E-002 + Delta E = 0.134163245243517 3.65076928100642 + Delta E = 0.166145920537553 4.52106254408260 + Delta E = 0.166235385028076 4.52349699781954 + Delta E = 0.166245216847216 4.52376453534984 + Delta E = 0.167953119792050 4.57023895980659 + Delta E = 0.167948214314149 4.57010547490172 + Delta E = 0.210934421171740 5.73982019980892 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3636428741648 + Vee = 4.31061810847800 + Vecp = 0.000000000000000E+000 + T = 14.5046867803930 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3956355633602 + Vee = 4.32856234492197 + Vecp = 0.000000000000000E+000 + T = 14.5192968496485 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3954754757720 + Vee = 4.32861856774825 + Vecp = 0.000000000000000E+000 + T = 14.5191197134344 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.4924219812300 + Vee = 3.72501440507096 + Vecp = 0.000000000000000E+000 + T = 14.3551550363912 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3409442061041 + Vee = 3.63885522345190 + Vecp = 0.000000000000000E+000 + T = 14.3211162159929 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3418279386786 + Vee = 3.63964042628002 + Vecp = 0.000000000000000E+000 + T = 14.3213769768477 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3418277292025 + Vee = 3.63964043820786 + Vecp = 0.000000000000000E+000 + T = 14.3213770475111 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9360198414007 + Vee = 4.22291791517402 + Vecp = 0.000000000000000E+000 + T = 14.3360601143998 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9360190608700 + Vee = 4.22291764070844 + Vecp = 0.000000000000000E+000 + T = 14.3360596650273 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.5345534556951 + Vee = 3.80166389341470 + Vecp = 0.000000000000000E+000 + T = 14.3978243874182 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0000 -14.55146535 + -0.0455 -14.54707497 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0066 -14.55173047 -0.00026511 -0.00721406 + -0.0482 -14.55096710 -0.00389213 -0.10591034 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0066 -14.55047065 0.00099471 0.02706738 + -0.0482 -14.55067313 -0.00359816 -0.09791094 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0051 -14.41410439 0.13736097 3.73778371 + -0.0424 -14.41370120 0.13337377 3.62928663 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0042 -14.38213865 0.16932671 4.60761625 + -0.0413 -14.38180804 0.16526693 4.49714404 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0044 -14.38204147 0.16942388 4.61026046 + -0.0418 -14.38172204 0.16535293 4.49948412 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0043 -14.38204619 0.16941916 4.61013197 + -0.0418 -14.38169668 0.16537829 4.50017413 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0062 -14.38011157 0.17135379 4.66277593 + -0.0515 -14.37971452 0.16736045 4.55411152 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0062 -14.38011575 0.17134960 4.66266198 + -0.0515 -14.37971868 0.16735628 4.55399824 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0059 -14.33732943 0.21413593 5.82693768 + -0.0414 -14.33689450 0.21018047 5.71930412 + =========== =================== =================== =================== + +* Number of unique alpha determinants 4791 +* Number of unique beta determinants 87 + +.. >>>>> [ RES MEM : 2.771278 GB ] [ VIRT MEM : 5.663750 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.161947 s ] [ CPU TIME: 755.928534 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 17923 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.2703079879283905 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.5465449466 2.000116 0.102E-02 -14.5366623309 2.000464 0.153E-01 -14.4122375957 2.000001 0.937E-03 -14.3770388196 2.000000 0.491E-04 -14.3770361439 2.000000 0.493E-04 -14.3742496722 2.000398 0.624E-01 -14.3717310584 2.000272 0.104E-01 -14.3348551057 2.000027 0.130E-02 -14.2165252455 2.000005 0.291E+01 -14.2161952325 2.000015 0.155E+00 + 1 -14.5502969025 2.000011 0.443E-03 -14.5500842792 2.000019 0.686E-03 -14.5259541459 2.000554 0.938E+00 -14.4135151673 2.000000 0.281E-03 -14.3811813603 2.000015 0.261E-02 -14.3804014276 2.000036 0.112E+00 -14.3774461895 2.000000 0.102E-04 -14.3774461392 2.000000 0.970E-05 -14.3364666090 2.000003 0.835E-03 -14.2617506304 2.000010 0.104E+02 + 2 -14.5511617454 2.000003 0.727E-04 -14.5510086611 2.000002 0.603E-04 -14.5492679105 2.000044 0.548E-03 -14.4139505287 2.000000 0.111E-03 -14.3818812764 2.000003 0.615E-04 -14.3818015742 2.000005 0.629E-04 -14.3774640864 2.000000 0.142E-05 -14.3774639857 2.000000 0.206E-05 -14.3591655889 2.000033 0.336E-01 -14.3370871842 2.000001 0.475E-03 + 3 -14.5514233287 2.000001 0.180E-04 -14.5512815700 2.000001 0.249E-04 -14.5510330563 2.000005 0.112E-03 -14.4142044919 2.000000 0.312E-04 -14.3820873410 2.000001 0.178E-04 -14.3820338712 2.000001 0.295E-04 -14.3801384051 2.000003 0.547E-03 -14.3774651707 2.000000 0.149E-06 -14.3774650837 2.000000 0.677E-06 -14.3373308642 2.000001 0.576E-03 + 4 -14.5515063507 2.000000 0.491E-05 -14.5513956872 2.000000 0.774E-05 -14.5513432938 2.000001 0.201E-04 -14.4143022679 2.000000 0.560E-05 -14.3821687476 2.000000 0.502E-05 -14.3821337322 2.000001 0.799E-05 -14.3817463995 2.000000 0.716E-04 -14.3774652638 2.000000 0.448E-08 -14.3774652023 2.000000 0.307E-07 -14.3374055695 2.000000 0.442E-04 + 5 -14.5515399171 2.000000 0.192E-05 -14.5514465718 2.000000 0.520E-05 -14.5514403075 2.000000 0.692E-05 -14.4143354977 2.000000 0.226E-05 -14.3822079659 2.000000 0.166E-05 -14.3821844786 2.000000 0.379E-05 -14.3819922936 2.000000 0.273E-04 -14.3774652769 2.000000 0.124E-08 -14.3774652199 2.000000 0.170E-08 -14.3374307925 2.000000 0.744E-05 + 6 -14.5515514454 2.000000 0.893E-06 -14.5514828059 2.000000 0.358E-05 -14.5514811174 2.000000 0.298E-05 -14.4143534289 2.000000 0.113E-05 -14.3822202724 2.000000 0.953E-06 -14.3822036846 2.000000 0.208E-05 -14.3820992929 2.000000 0.141E-04 -14.3774652807 2.000000 0.470E-09 -14.3774652239 2.000000 0.459E-09 -14.3374417818 2.000000 0.190E-05 + 7 -14.5515572618 2.000000 0.377E-06 -14.5515084245 2.000000 0.187E-05 -14.5514990038 2.000000 0.105E-05 -14.4143602470 2.000000 0.368E-06 -14.3822260712 2.000000 0.444E-06 -14.3822149510 2.000000 0.829E-06 -14.3821624797 2.000000 0.413E-05 -14.3774652824 2.000000 0.163E-09 -14.3774652256 2.000000 0.115E-09 -14.3374466630 2.000000 0.580E-06 + 8 -14.5515598870 2.000000 0.117E-06 -14.5515192129 2.000000 0.587E-06 -14.5515048645 2.000000 0.216E-06 -14.4143619784 2.000000 0.921E-07 -14.3822290697 2.000000 0.114E-06 -14.3822191453 2.000000 0.198E-06 -14.3821849651 2.000000 0.172E-05 -14.3774652829 2.000000 0.351E-10 -14.3774652262 2.000000 0.186E-10 -14.3374493391 2.000000 0.411E-06 + 9 -14.5515606118 2.000000 0.297E-07 -14.5515221718 2.000000 0.113E-06 -14.5515059962 2.000000 0.422E-07 -14.4143624047 2.000000 0.316E-07 -14.3822298200 2.000000 0.198E-07 -14.3822201553 2.000000 0.399E-07 -14.3821950637 2.000000 0.824E-06 -14.3774652830 2.000000 0.467E-11 -14.3774652262 2.000000 0.287E-11 -14.3374511462 2.000000 0.215E-06 + 10 -14.5515608285 2.000000 0.709E-08 -14.5515227182 2.000000 0.204E-07 -14.5515061934 2.000000 0.649E-08 -14.4143625346 2.000000 0.987E-08 -14.3822299738 2.000000 0.500E-08 -14.3822203552 2.000000 0.872E-08 -14.3821987332 2.000000 0.159E-06 -14.3774652830 2.000000 0.109E-11 -14.3774652263 2.000000 0.592E-12 -14.3374521231 2.000000 0.118E-06 + 11 -14.5515608806 2.000000 0.139E-08 -14.5515228099 2.000000 0.329E-08 -14.5515062262 2.000000 0.972E-09 -14.4143625729 2.000000 0.233E-08 -14.3822300158 2.000000 0.147E-08 -14.3822203977 2.000000 0.164E-08 -14.3821995008 2.000000 0.224E-07 -14.3774652830 2.000000 0.206E-12 -14.3774652263 2.000000 0.122E-12 -14.3374525661 2.000000 0.344E-07 + 12 -14.5515608900 2.000000 0.231E-09 -14.5515228271 2.000000 0.490E-09 -14.5515062317 2.000000 0.236E-09 -14.4143625808 2.000000 0.304E-09 -14.3822300266 2.000000 0.406E-09 -14.3822204060 2.000000 0.363E-09 -14.3821996112 2.000000 0.284E-08 -14.3774652830 2.000000 0.327E-13 -14.3774652263 2.000000 0.181E-13 -14.3374526746 2.000000 0.486E-08 + 13 -14.5515608914 2.000000 0.380E-10 -14.5515228297 2.000000 0.623E-10 -14.5515062330 2.000000 0.574E-10 -14.4143625819 2.000000 0.437E-10 -14.3822300296 2.000000 0.115E-09 -14.3822204079 2.000000 0.710E-10 -14.3821996262 2.000000 0.412E-09 -14.3774652830 2.000000 0.449E-14 -14.3774652263 2.000000 0.271E-14 -14.3374526899 2.000000 0.694E-09 + 14 -14.5515608916 2.000000 0.625E-11 -14.5515228300 2.000000 0.702E-11 -14.5515062333 2.000000 0.733E-11 -14.4143625821 2.000000 0.684E-11 -14.3822300305 2.000000 0.254E-10 -14.3822204082 2.000000 0.982E-11 -14.3821996283 2.000000 0.610E-10 -14.3774652830 2.000000 0.518E-15 -14.3774652263 2.000000 0.327E-15 -14.3374526923 2.000000 0.122E-09 + 1 -14.5515608916 2.000000 0.203E-11 -14.5515228301 2.000000 0.178E-11 -14.5515062333 1.999999 0.146E-11 -14.4143625821 2.000001 0.460E-11 -14.3822300306 2.000000 0.137E-10 -14.3822204082 2.000000 0.416E-11 -14.3821996285 2.000000 0.486E-10 -14.3774652830 2.000000 0.181E-15 -14.3774652263 2.000000 0.983E-16 -14.3374526926 1.999999 0.133E-09 + 2 -14.5515608916 2.000000 0.470E-12 -14.5515228301 2.000000 0.512E-12 -14.5515062334 1.999999 0.381E-12 -14.4143625821 2.000001 0.425E-10 -14.3822300307 2.000000 0.930E-10 -14.3822204082 2.000000 0.272E-10 -14.3821996286 2.000000 0.331E-09 -14.3774652830 2.000000 0.106E-14 -14.3774652263 2.000000 0.820E-15 -14.3374526927 1.999999 0.951E-09 + 3 -14.5515608916 2.000000 0.189E-12 -14.5515228301 2.000000 0.759E-13 -14.5515062334 1.999999 0.838E-13 -14.4143625821 2.000001 0.348E-11 -14.3822300307 2.000000 0.918E-11 -14.3822204082 2.000000 0.474E-11 -14.3821996286 2.000000 0.258E-10 -14.3774652830 2.000000 0.130E-15 -14.3774652263 2.000000 0.108E-15 -14.3374526927 1.999999 0.163E-09 + 4 -14.5515608916 2.000000 0.500E-13 -14.5515228301 2.000000 0.267E-13 -14.5515062334 1.999999 0.404E-13 -14.4143625821 2.000001 0.107E-12 -14.3822300307 2.000000 0.588E-12 -14.3822204082 2.000000 0.831E-13 -14.3821996286 2.000000 0.443E-12 -14.3774652830 2.000000 0.430E-16 -14.3774652263 2.000000 0.323E-16 -14.3374526927 1.999999 0.323E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.090710 GB ] [ VIRT MEM : 6.016945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.692957 s ] [ CPU TIME: 1162.702361 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.962536 GB ] [ VIRT MEM : 5.888031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.694065 s ] [ CPU TIME: 1162.733486 s ] <<<<< .. + +* Energy of state 1 -14.55156089163963 +* S^2 of state 1 1.999999801773574 +* Energy of state 2 -14.55152283007494 +* S^2 of state 2 2.000000164554172 +* Energy of state 3 -14.55150623335311 +* S^2 of state 3 1.999998912080206 +* Energy of state 4 -14.41436258210437 +* S^2 of state 4 2.000000867254287 +* Energy of state 5 -14.38223003068564 +* S^2 of state 5 1.999999759118520 +* Energy of state 6 -14.38222040822857 +* S^2 of state 6 2.000000156307817 +* Energy of state 7 -14.38219962856645 +* S^2 of state 7 1.999999875859517 +* Energy of state 8 -14.37746528302615 +* S^2 of state 8 1.999999620092722 +* Energy of state 9 -14.37746522625796 +* S^2 of state 9 1.999999727363013 +* Energy of state 10 -14.33745269273098 +* S^2 of state 10 1.999999353229751 +* Saved determinants 17923 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.873951 GB ] [ VIRT MEM : 5.800129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.199670 s ] [ CPU TIME: 1173.907322 s ] <<<<< .. + +* Number of generators 16131 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.005372 1.018842 1.018844 1.013488 + 1.000000 1.000365 1.000366 1.000766 1.000766 + 1.838674 + +.. >>>>> [ RES MEM : 2.871616 GB ] [ VIRT MEM : 5.797791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.211582 s ] [ CPU TIME: 1174.240729 s ] <<<<< .. + +* Number of selectors 16131 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -14.55156089163963 +* PT2 Energy denominator -14.55152283007494 +* PT2 Energy denominator -14.55150623335311 +* PT2 Energy denominator -14.41436258210437 +* PT2 Energy denominator -14.38223003068564 +* PT2 Energy denominator -14.38222040822857 +* PT2 Energy denominator -14.38219962856645 +* PT2 Energy denominator -14.37746528302615 +* PT2 Energy denominator -14.37746522625796 +* PT2 Energy denominator -14.33745269273098 + +.. >>>>> [ RES MEM : 2.896992 GB ] [ VIRT MEM : 5.823093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.247143 s ] [ CPU TIME: 1175.235790 s ] <<<<< .. + +* Number of generators 3323 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 2.893410 GB ] [ VIRT MEM : 5.819359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.267107 s ] [ CPU TIME: 1175.779455 s ] <<<<< .. + +* Number of selectors 3323 +* pt2_n_tasks_max 1 +* Number of tasks 3323 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1426605962589383 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.551803 0.250E-04 0.002641 0.439E-03 0.000029 0.145E-05 2.0204 + 3229 -14.551822 0.00 0.003012 0.00 0.000030 0.00 2.9753 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.034695 GB ] [ VIRT MEM : 6.007072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.324190 s ] [ CPU TIME: 1243.341234 s ] <<<<< .. + +* Number of generators 5826 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.034695 GB ] [ VIRT MEM : 6.007072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.339387 s ] [ CPU TIME: 1243.715124 s ] <<<<< .. + +* Number of selectors 5826 +* pt2_n_tasks_max 1 +* Number of tasks 5826 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1450967826694250 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.551829 0.128E-04 0.003603 0.226E-03 0.000032 0.822E-06 2.9811 + 3975 -14.551825 0.872E-07 0.003543 0.137E-05 0.000032 0.622E-08 3.9847 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.034622 GB ] [ VIRT MEM : 5.990746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.486796 s ] [ CPU TIME: 1340.032611 s ] <<<<< .. + +* Number of generators 5737 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.034622 GB ] [ VIRT MEM : 5.990746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.505962 s ] [ CPU TIME: 1340.562996 s ] <<<<< .. + +* Number of selectors 5737 +* pt2_n_tasks_max 1 +* Number of tasks 5737 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1450101583823562 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.551835 0.109E-04 0.003846 0.188E-03 0.000035 0.713E-06 2.9004 + 3570 -14.551826 0.938E-07 0.003717 0.145E-05 0.000034 0.672E-08 3.9019 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.054005 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.557654 s ] [ CPU TIME: 1438.830348 s ] <<<<< .. + +* Number of generators 2999 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.054005 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.576108 s ] [ CPU TIME: 1439.322888 s ] <<<<< .. + +* Number of selectors 2999 +* pt2_n_tasks_max 1 +* Number of tasks 2999 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1423452449217439 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.414637 0.651E-05 0.003269 0.129E-03 0.000031 0.394E-06 1.5710 + 2931 -14.414642 0.00 0.003397 0.00 0.000031 0.00 2.2587 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.056015 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.929663 s ] [ CPU TIME: 1492.293702 s ] <<<<< .. + +* Number of generators 3275 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.056015 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.958631 s ] [ CPU TIME: 1493.103949 s ] <<<<< .. + +* Number of selectors 3275 +* pt2_n_tasks_max 1 +* Number of tasks 3275 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1426138775423169 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.382390 0.154E-04 0.002155 0.255E-03 0.000014 0.104E-05 2.0611 + 3192 -14.382386 0.00 0.002115 0.00 0.000014 0.00 2.8439 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.063530 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.898987 s ] [ CPU TIME: 1562.372273 s ] <<<<< .. + +* Number of generators 5588 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.063530 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.918674 s ] [ CPU TIME: 1562.838820 s ] <<<<< .. + +* Number of selectors 5588 +* pt2_n_tasks_max 1 +* Number of tasks 5588 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1448651356995106 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.382376 0.163E-04 0.002098 0.300E-03 0.000014 0.905E-06 2.9313 + 4548 -14.382385 0.674E-07 0.002202 0.102E-05 0.000015 0.467E-08 3.9314 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.064281 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.969080 s ] [ CPU TIME: 1656.655719 s ] <<<<< .. + +* Number of generators 5391 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.064281 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.996079 s ] [ CPU TIME: 1657.305722 s ] <<<<< .. + +* Number of selectors 5391 +* pt2_n_tasks_max 1 +* Number of tasks 5391 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1446733943000436 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.382378 0.164E-04 0.002383 0.302E-03 0.000017 0.909E-06 2.7562 + 3820 -14.382387 0.745E-07 0.002494 0.111E-05 0.000018 0.523E-08 3.7564 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.057598 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.884609 s ] [ CPU TIME: 1750.109372 s ] <<<<< .. + +* Number of generators 2240 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.057598 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.909742 s ] [ CPU TIME: 1750.813046 s ] <<<<< .. + +* Number of selectors 2240 +* pt2_n_tasks_max 1 +* Number of tasks 2240 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1416065052151680 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.380363 0.231E-04 0.020729 0.299E-03 0.000574 0.191E-05 1.1501 + 2168 -14.380362 0.00 0.020764 0.00 0.000574 0.00 2.0059 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.070881 GB ] [ VIRT MEM : 6.003433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.998935 s ] [ CPU TIME: 1801.295305 s ] <<<<< .. + +* Number of generators 2240 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.070881 GB ] [ VIRT MEM : 6.003433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.017805 s ] [ CPU TIME: 1801.758669 s ] <<<<< .. + +* Number of selectors 2240 +* pt2_n_tasks_max 1 +* Number of tasks 2240 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1416065052151680 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.380368 0.231E-04 0.020729 0.299E-03 0.000574 0.191E-05 1.2073 + 2168 -14.380367 0.00 0.020764 0.00 0.000574 0.00 2.0875 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.076164 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.174812 s ] [ CPU TIME: 1854.277625 s ] <<<<< .. + +* Number of generators 3501 +* Number of comb teeth 4 + +.. >>>>> [ RES MEM : 3.076164 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.192783 s ] [ CPU TIME: 1854.757155 s ] <<<<< .. + +* Number of selectors 3501 +* pt2_n_tasks_max 1 +* Number of tasks 3501 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.1428338746353984 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.337822 0.342E-04 0.004467 0.578E-03 0.000390 0.208E-05 1.5710 + 3334 -14.337826 0.00 0.004513 0.00 0.000390 0.00 2.3698 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.983859515822300E-005 2.936121237038814E-007 -1.536912039174862E-007 + -2.733358258455200E-006 -2.538806476837316E-006 -6.683229485972580E-009 + -2.040066505338995E-008 7.991818090823783E-011 8.191490298112577E-007 + -4.462871597659683E-006 + 2.936121237038814E-007 3.199837072901362E-005 3.149186679926003E-009 + 1.667119701694640E-009 3.822007316598433E-010 4.692787342636665E-006 + -4.131461594347238E-007 -2.260701556535243E-012 1.030261669864852E-013 + 1.822945234332936E-009 + -1.536912039174862E-007 3.149186679926003E-009 3.440067838164157E-005 + -4.097717568625755E-010 -1.800416554449302E-009 6.406429109297339E-007 + 4.996457095077131E-006 -3.257569570872196E-013 -2.181823828832420E-013 + 1.072477727407812E-010 + -2.733358258455200E-006 1.667119701694640E-009 -4.097717568625755E-010 + 3.084205466098907E-005 6.943250621647785E-014 -3.180833457799457E-010 + -7.462247050320289E-011 -3.138693083550671E-010 -8.066290919190781E-012 + 1.731527274259467E-005 + -2.538806476837316E-006 3.822007316598433E-010 -1.800416554449302E-009 + 6.943250621647785E-014 1.402121811129425E-005 -1.400222402922142E-009 + -8.642902660873868E-011 -3.168238209392180E-010 1.349825293504052E-009 + 3.687038611712617E-009 + -6.683229485972580E-009 4.692787342636665E-006 6.406429109297339E-007 + -3.180833457799457E-010 -1.400222402922142E-009 1.499224471874054E-005 + 2.261653722354642E-008 1.155823380453508E-012 7.395443156925294E-014 + -1.752145507416264E-009 + -2.040066505338995E-008 -4.131461594347238E-007 4.996457095077131E-006 + -7.462247050320289E-011 -8.642902660873868E-011 2.261653722354642E-008 + 1.753727339068479E-005 2.316102820086449E-013 -7.590416651526890E-014 + -1.282555167067730E-009 + 7.991818090823783E-011 -2.260701556535243E-012 -3.257569570872196E-013 + -3.138693083550671E-010 -3.168238209392180E-010 1.155823380453508E-012 + 2.316102820086449E-013 5.740941311140338E-004 -4.124489249624876E-010 + 2.006889002357685E-010 + 8.191490298112577E-007 1.030261669864852E-013 -2.181823828832420E-013 + -8.066290919190781E-012 1.349825293504052E-009 7.395443156925294E-014 + -7.590416651526890E-014 -4.124489249624876E-010 5.740926688295094E-004 + 2.515224250162117E-012 + -4.462871597659683E-006 1.822945234332936E-009 1.072477727407812E-010 + 1.731527274259467E-005 3.687038611712617E-009 -1.752145507416264E-009 + -1.282555167067730E-009 2.006889002357685E-010 2.515224250162117E-012 + 3.901534930424861E-004 + ------- + +.. >>>>> [ RES MEM : 3.076660 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.660397 s ] [ CPU TIME: 1909.238364 s ] <<<<< .. + +* Number of generators 16131 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.005372 1.018842 1.018844 1.013488 + 1.000000 1.000365 1.000366 1.000766 1.000766 + 1.838674 + +.. >>>>> [ RES MEM : 3.076660 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.664891 s ] [ CPU TIME: 1909.359657 s ] <<<<< .. + +* Number of selectors 16131 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.005372 1.018842 1.018844 1.013488 + 1.000000 1.000365 1.000366 1.000766 1.000766 + 1.838674 +* Correlation ratio 0.9931655524723604 + +Summary at N_det = 17923 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.55156089 -14.55152283 -14.55150623 -14.41436258 -14.38223003 -14.38222041 -14.38219963 -14.37746528 -14.37746523 -14.33745269 +# Excit. (au) 0.00000000 0.00003806 0.00005466 0.13719831 0.16933086 0.16934048 0.16936126 0.17409561 0.17409567 0.21410820 +# Excit. (eV) 0.00000000 0.00103571 0.00148733 3.73335762 4.60772922 4.60799106 4.60855651 4.73738466 4.73738620 5.82618312 +# PT2 -0.00026157 0.00000000 -0.00030214 0.00000009 -0.00032013 0.00000009 -0.00027902 0.00000000 -0.00015625 0.00000000 -0.00016415 0.00000007 -0.00018770 0.00000007 -0.00289669 0.00000000 -0.00290167 0.00000000 -0.00037300 0.00000000 +# rPT2 -0.00026157 0.00000000 -0.00030213 0.00000009 -0.00032012 0.00000009 -0.00027902 0.00000000 -0.00015625 0.00000000 -0.00016415 0.00000007 -0.00018770 0.00000007 -0.00289503 0.00000000 -0.00290000 0.00000000 -0.00037286 0.00000000 +# +# E+PT2 -14.55182247 0.00000000 -14.55182497 0.00000009 -14.55182637 0.00000009 -14.41464161 0.00000000 -14.38238628 0.00000000 -14.38238456 0.00000007 -14.38238733 0.00000007 -14.38036198 0.00000000 -14.38036689 0.00000000 -14.33782570 0.00000000 +# E+rPT2 -14.55182246 0.00000000 -14.55182496 0.00000009 -14.55182635 0.00000009 -14.41464160 0.00000000 -14.38238628 0.00000000 -14.38238456 0.00000007 -14.38238733 0.00000007 -14.38036031 0.00000000 -14.38036523 0.00000000 -14.33782555 0.00000000 +# Excit. (au) 0.00000000 0.00000000 -0.00000250 0.00000009 -0.00000390 0.00000009 0.13718086 0.00000000 0.16943618 0.00000000 0.16943790 0.00000007 0.16943513 0.00000007 0.17146049 0.00000000 0.17145557 0.00000000 0.21399677 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 -0.00006804 0.00000235 -0.00010614 0.00000253 3.73288277 0.00000000 4.61059518 0.00000000 4.61064199 0.00000182 4.61056659 0.00000201 4.66567940 0.00000000 4.66554558 0.00000000 5.82315100 0.00000000 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 17923 + N_states = 10 + N_sop = 6286 + + * State 1 + < S^2 > = 1.99999980177357 + E = -14.5515608916396 + Variance = 3.012461576466151E-003 +/- 0.000000000000000E+000 + PT norm = 5.462471524705918E-003 +/- 0.000000000000000E+000 + PT2 = -2.615736509432587E-004 +/- 0.000000000000000E+000 + rPT2 = -2.615658461858671E-004 +/- 0.000000000000000E+000 + E+PT2 = -14.5518224652906 +/- 0.000000000000000E+000 + E+rPT2 = -14.5518224574858 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.00000016455417 + E = -14.5515228300749 + Variance = 3.543493469855715E-003 +/- 1.353942266960749E-006 + PT norm = 5.656710239088938E-003 +/- 5.442338497657204E-007 + PT2 = -3.021355640695749E-004 +/- 8.628874134969042E-008 + rPT2 = -3.021258965331308E-004 +/- 8.628598033890281E-008 + E+PT2 = -14.5518249656390 +/- 8.628874134969042E-008 + E+rPT2 = -14.5518249559715 +/- 8.628598033890281E-008 + + * State 3 + < S^2 > = 1.99999891208021 + E = -14.5515062333531 + Variance = 3.716820619159092E-003 +/- 1.439929696708173E-006 + PT norm = 5.865209150715904E-003 +/- 5.676329784688592E-007 + PT2 = -3.201325111369652E-004 +/- 9.299978083047660E-008 + rPT2 = -3.201214987402439E-004 +/- 9.299658168497946E-008 + E+PT2 = -14.5518263658642 +/- 9.299978083047660E-008 + E+rPT2 = -14.5518263548518 +/- 9.299658168497946E-008 + + * State 4 + < S^2 > = 2.00000086725429 + E = -14.4143625821044 + Variance = 3.396880798144991E-003 +/- 0.000000000000000E+000 + PT norm = 5.553562339704946E-003 +/- 0.000000000000000E+000 + PT2 = -2.790240579926898E-004 +/- 0.000000000000000E+000 + rPT2 = -2.790154525828499E-004 +/- 0.000000000000000E+000 + E+PT2 = -14.4146416061624 +/- 0.000000000000000E+000 + E+rPT2 = -14.4146415975570 +/- 0.000000000000000E+000 + + * State 5 + < S^2 > = 1.99999975911852 + E = -14.3822300306856 + Variance = 2.114828647538371E-003 +/- 0.000000000000000E+000 + PT norm = 3.744491702660622E-003 +/- 0.000000000000000E+000 + PT2 = -1.562515137011802E-004 +/- 0.000000000000000E+000 + rPT2 = -1.562493228953441E-004 +/- 0.000000000000000E+000 + E+PT2 = -14.3823862821993 +/- 0.000000000000000E+000 + E+rPT2 = -14.3823862800085 +/- 0.000000000000000E+000 + + * State 6 + < S^2 > = 2.00000015630782 + E = -14.3822204082286 + Variance = 2.202486675650706E-003 +/- 1.017456240106435E-006 + PT norm = 3.871982014258401E-003 +/- 5.997781731177597E-007 + PT2 = -1.641536858449001E-004 +/- 6.700780786292853E-008 + rPT2 = -1.641512248495663E-004 +/- 6.700680328053592E-008 + E+PT2 = -14.3823845619144 +/- 6.700780786292853E-008 + E+rPT2 = -14.3823845594534 +/- 6.700680328053592E-008 + + * State 7 + < S^2 > = 1.99999987585952 + E = -14.3821996285664 + Variance = 2.493795464286288E-003 +/- 1.108936702207071E-006 + PT norm = 4.187752785287688E-003 +/- 6.200104017257313E-007 + PT2 = -1.877045682106435E-004 +/- 7.403391788402394E-008 + rPT2 = -1.877012764420428E-004 +/- 7.403261955373500E-008 + E+PT2 = -14.3823873331347 +/- 7.403391788402394E-008 + E+rPT2 = -14.3823873298429 +/- 7.403261955373500E-008 + + * State 8 + < S^2 > = 1.99999962009272 + E = -14.3774652830261 + Variance = 2.076368371220968E-002 +/- 0.000000000000000E+000 + PT norm = 2.396026149928322E-002 +/- 0.000000000000000E+000 + PT2 = -2.896692450813813E-003 +/- 0.000000000000000E+000 + rPT2 = -2.895030430834074E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3803619754770 +/- 0.000000000000000E+000 + E+rPT2 = -14.3803603134570 +/- 0.000000000000000E+000 + + * State 9 + < S^2 > = 1.99999972736301 + E = -14.3774652262580 + Variance = 2.076367002820937E-002 +/- 0.000000000000000E+000 + PT norm = 2.396023098447737E-002 +/- 0.000000000000000E+000 + PT2 = -2.901666765165240E-003 +/- 0.000000000000000E+000 + rPT2 = -2.900001895337535E-003 +/- 0.000000000000000E+000 + E+PT2 = -14.3803668930231 +/- 0.000000000000000E+000 + E+rPT2 = -14.3803652281533 +/- 0.000000000000000E+000 + + * State 10 + < S^2 > = 1.99999935322975 + E = -14.3374526927310 + Variance = 4.513112992680185E-003 +/- 0.000000000000000E+000 + PT norm = 1.975230348699832E-002 +/- 0.000000000000000E+000 + PT2 = -3.730023044092581E-004 +/- 0.000000000000000E+000 + rPT2 = -3.728568330134532E-004 +/- 0.000000000000000E+000 + E+PT2 = -14.3378256950354 +/- 0.000000000000000E+000 + E+rPT2 = -14.3378255495640 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.806156469821076E-005 1.035708333791819E-003 + Delta E = 5.465828652440052E-005 1.487328314349723E-003 + Delta E = 0.137198309535259 3.73335761928089 + Delta E = 0.169330860953997 4.60772922103337 + Delta E = 0.169340483411061 4.60799106152921 + Delta E = 0.169361263073187 4.60855650515739 + Delta E = 0.174095608613486 4.73738465949149 + Delta E = 0.174095665381678 4.73738620423328 + Delta E = 0.214108198908649 5.82618312465932 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -2.500348427661404E-006 -6.803797280656527E-005 + Delta E = -3.900573668861858E-006 -1.061400572320420E-004 + Delta E = 0.137180859128210 3.73288276933313 + Delta E = 0.169436183091239 4.61059518348499 + Delta E = 0.169437903376159 4.61064199484029 + Delta E = 0.169435132155920 4.61056658606717 + Delta E = 0.171460489813616 4.66567939663126 + Delta E = 0.171455572267457 4.66554558333221 + Delta E = 0.213996770255184 5.82315099537266 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -2.498485648946272E-006 -6.798728399609281E-005 + Delta E = -3.897366029869602E-006 -1.060527728951416E-004 + Delta E = 0.137180859928862 3.73288279111999 + Delta E = 0.169436177477287 4.61059503072152 + Delta E = 0.169437898032397 4.61064184942905 + Delta E = 0.169435127642931 4.61056646326243 + Delta E = 0.171462144028838 4.66572441013779 + Delta E = 0.171457229332527 4.66559067438709 + Delta E = 0.213996907921822 5.82315474147415 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3762415636070 + Vee = 4.31420697245076 + Vecp = 0.000000000000000E+000 + T = 14.5104736995166 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3766459228592 + Vee = 4.31441931680243 + Vecp = 0.000000000000000E+000 + T = 14.5107037759819 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3766456014588 + Vee = 4.31443399855501 + Vecp = 0.000000000000000E+000 + T = 14.5107053695507 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.5299715254090 + Vee = 3.74079099213393 + Vecp = 0.000000000000000E+000 + T = 14.3748179511707 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3707314152096 + Vee = 3.65116965572478 + Vecp = 0.000000000000000E+000 + T = 14.3373317287992 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3705221041176 + Vee = 3.65102745632686 + Vecp = 0.000000000000000E+000 + T = 14.3372742395622 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3705516950870 + Vee = 3.65106795606417 + Vecp = 0.000000000000000E+000 + T = 14.3372841104563 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9349477445749 + Vee = 4.22114997380770 + Vecp = 0.000000000000000E+000 + T = 14.3363324877410 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9349472844431 + Vee = 4.22114975347483 + Vecp = 0.000000000000000E+000 + T = 14.3363323047103 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.5698205148363 + Vee = 3.81255984355338 + Vecp = 0.000000000000000E+000 + T = 14.4198079785519 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0000 -14.54823052 + -0.0000 -14.54687338 + -0.0455 -14.54863167 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0040 -14.55182496 -0.00359444 -0.09780977 + -0.0066 -14.55181296 -0.00493958 -0.13441282 + -0.0482 -14.55128339 -0.00265172 -0.07215704 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0035 -14.55188770 -0.00365718 -0.09951707 + -0.0066 -14.55161303 -0.00473965 -0.12897244 + -0.0482 -14.55109889 -0.00246722 -0.06713654 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0019 -14.41471904 0.13351148 3.63303374 + -0.0051 -14.41451110 0.13236228 3.60176254 + -0.0424 -14.41403690 0.13459476 3.66251153 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0012 -14.38241337 0.16581715 4.51211611 + -0.0042 -14.38230511 0.16456827 4.47813238 + -0.0413 -14.38200934 0.16662233 4.53402628 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0013 -14.38242407 0.16580645 4.51182495 + -0.0044 -14.38227547 0.16459791 4.47893890 + -0.0418 -14.38195464 0.16667702 4.53551462 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0013 -14.38243601 0.16579451 4.51150011 + -0.0043 -14.38227960 0.16459378 4.47882657 + -0.0418 -14.38193794 0.16669373 4.53596910 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0034 -14.38015106 0.16807945 4.57367662 + -0.0062 -14.38011770 0.16675568 4.53765504 + -0.0515 -14.37977438 0.16885729 4.59484268 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0034 -14.38015567 0.16807484 4.57355119 + -0.0062 -14.38012195 0.16675143 4.53753943 + -0.0515 -14.37977851 0.16885316 4.59473021 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0023 -14.33790366 0.21032685 5.72328743 + -0.0059 -14.33771062 0.20916276 5.69161079 + -0.0414 -14.33723221 0.21139946 5.75247454 + =========== =================== =================== =================== + +* Number of unique alpha determinants 9681 +* Number of unique beta determinants 93 + +.. >>>>> [ RES MEM : 3.013660 GB ] [ VIRT MEM : 5.939137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.973479 s ] [ CPU TIME: 1973.143565 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 43050 +* Number of threads for diagonalization 28 +* Memory(Gb) 0.6278931275010109 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.5466799165 2.000179 0.127E-02 -14.5449732878 2.000243 0.363E-02 -14.5441248031 2.000436 0.154E-02 -14.4087956124 2.000377 0.212E-01 -14.3774150557 2.000000 0.116E-02 -14.3773154669 2.000000 0.677E-03 -14.3708963358 2.001257 0.665E-01 -14.3323432050 2.000216 0.107E+00 -14.2169100374 2.000010 0.580E+00 -14.2162892946 2.000019 0.645E+00 + 1 -14.5513802036 2.000013 0.401E-03 -14.5511034025 2.000021 0.199E-03 -14.5509544600 2.000033 0.914E-03 -14.4136035993 2.000036 0.258E-02 -14.3810862014 2.000020 0.149E-01 -14.3796312408 2.000000 0.110E-02 -14.3796170998 2.000000 0.694E-03 -14.3363542626 2.000021 0.129E+00 -14.3300359696 2.000023 0.374E+01 -14.3180575383 2.000020 0.911E+01 + 2 -14.5516879825 2.000002 0.289E-04 -14.5516419537 2.000002 0.253E-04 -14.5516095955 2.000006 0.449E-04 -14.4144178949 2.000007 0.423E-03 -14.3822094887 2.000003 0.531E-04 -14.3799949625 2.000000 0.427E-04 -14.3799834782 2.000000 0.126E-03 -14.3755298973 2.000005 0.129E+00 -14.3714135087 2.000022 0.607E-01 -14.3375571062 2.000003 0.483E-03 + 3 -14.5517318291 2.000000 0.181E-05 -14.5517170499 2.000000 0.567E-05 -14.5517103340 2.000000 0.664E-05 -14.4145356890 2.000000 0.145E-03 -14.3823164998 2.000000 0.615E-05 -14.3807284600 2.000001 0.926E-02 -14.3804440917 2.000002 0.173E-01 -14.3800961596 2.000000 0.276E-04 -14.3800893826 2.000000 0.321E-04 -14.3377126259 2.000000 0.233E-03 + 4 -14.5517375866 2.000000 0.336E-06 -14.5517339612 2.000000 0.134E-05 -14.5517260059 2.000000 0.183E-05 -14.4145605948 2.000000 0.673E-05 -14.3823307083 2.000000 0.155E-05 -14.3819441094 2.000000 0.150E-03 -14.3818969657 2.000000 0.313E-03 -14.3801325836 2.000000 0.815E-05 -14.3801285001 2.000000 0.974E-05 -14.3451768600 2.000000 0.265E-03 + 5 -14.5517390464 2.000000 0.101E-06 -14.5517383283 2.000000 0.346E-06 -14.5517337112 2.000000 0.134E-05 -14.4145700531 2.000000 0.137E-05 -14.3823349163 2.000000 0.773E-06 -14.3821587354 2.000000 0.324E-04 -14.3821415230 2.000000 0.475E-04 -14.3801491018 2.000000 0.185E-05 -14.3801471719 2.000000 0.212E-05 -14.3455447155 2.000000 0.636E-04 + 6 -14.5517395951 2.000000 0.665E-07 -14.5517393391 2.000000 0.598E-07 -14.5517383893 2.000000 0.501E-06 -14.4145733933 2.000000 0.396E-06 -14.3823372772 2.000000 0.242E-06 -14.3822472773 2.000000 0.135E-04 -14.3822382068 2.000000 0.149E-04 -14.3801564488 2.000000 0.824E-06 -14.3801559150 2.000000 0.800E-06 -14.3456209613 2.000000 0.120E-04 + 7 -14.5517409316 2.000000 0.259E-06 -14.5517398765 2.000000 0.267E-07 -14.5517395810 2.000000 0.151E-07 -14.4145747233 2.000000 0.113E-06 -14.3823383461 2.000000 0.786E-07 -14.3823028283 2.000000 0.439E-05 -14.3822967672 2.000000 0.515E-05 -14.3801596741 2.000000 0.591E-06 -14.3801595966 2.000000 0.442E-06 -14.3456474477 2.000000 0.317E-05 + 8 -14.5517420899 2.000000 0.108E-06 -14.5517399820 2.000000 0.666E-08 -14.5517396584 2.000000 0.628E-08 -14.4145751317 2.000000 0.350E-07 -14.3823387478 2.000000 0.371E-07 -14.3823215414 2.000000 0.197E-05 -14.3823185611 2.000000 0.214E-05 -14.3801612974 2.000000 0.184E-06 -14.3801612802 2.000000 0.202E-06 -14.3456547499 2.000000 0.876E-06 + 9 -14.5517425923 2.000000 0.413E-07 -14.5517400193 2.000000 0.318E-08 -14.5517396914 2.000000 0.240E-08 -14.4145752713 2.000000 0.132E-07 -14.3823389658 2.000000 0.186E-07 -14.3823304512 2.000000 0.929E-06 -14.3823283742 2.000000 0.891E-06 -14.3801620091 2.000000 0.653E-07 -14.3801619486 2.000000 0.587E-07 -14.3456572420 2.000000 0.278E-06 + 10 -14.5517427590 2.000000 0.125E-07 -14.5517400363 2.000000 0.120E-08 -14.5517397045 2.000000 0.730E-09 -14.4145753267 2.000000 0.645E-08 -14.3823390644 2.000000 0.914E-08 -14.3823366569 2.000000 0.446E-06 -14.3823342225 2.000000 0.465E-06 -14.3801622128 2.000000 0.194E-07 -14.3801621286 2.000000 0.165E-07 -14.3456578233 2.000000 0.492E-07 + 11 -14.5517428106 2.000000 0.304E-08 -14.5517400422 2.000000 0.393E-09 -14.5517397085 2.000000 0.226E-09 -14.4145753525 2.000000 0.194E-08 -14.3823391057 2.000000 0.701E-08 -14.3823390452 2.000000 0.172E-06 -14.3823363811 2.000000 0.196E-06 -14.3801622784 2.000000 0.634E-08 -14.3801621927 2.000000 0.476E-08 -14.3456579479 2.000000 0.958E-08 + 12 -14.5517428236 2.000000 0.744E-09 -14.5517400439 2.000000 0.105E-09 -14.5517397099 2.000000 0.791E-10 -14.4145753595 2.000000 0.558E-09 -14.3823397381 2.000000 0.370E-07 -14.3823391162 2.000000 0.847E-09 -14.3823371771 2.000000 0.462E-07 -14.3801623001 2.000000 0.159E-08 -14.3801622106 2.000000 0.128E-08 -14.3456579767 2.000000 0.298E-08 + 13 -14.5517428270 2.000000 0.181E-09 -14.5517400444 2.000000 0.354E-10 -14.5517397104 2.000000 0.343E-10 -14.4145753619 2.000000 0.160E-09 -14.3823399114 2.000000 0.855E-08 -14.3823391201 2.000000 0.237E-09 -14.3823373865 2.000000 0.126E-07 -14.3801623059 2.000000 0.289E-09 -14.3801622154 2.000000 0.299E-09 -14.3456579863 2.000000 0.686E-09 + 14 -14.5517428280 2.000000 0.593E-10 -14.5517400447 2.000000 0.160E-10 -14.5517397106 2.000000 0.126E-10 -14.4145753628 2.000000 0.695E-10 -14.3823399574 2.000000 0.329E-08 -14.3823391215 2.000000 0.970E-10 -14.3823374448 2.000000 0.393E-08 -14.3801623070 2.000000 0.721E-10 -14.3801622165 2.000000 0.830E-10 -14.3456579889 2.000000 0.173E-09 + 1 -14.5517428282 2.000001 0.202E-10 -14.5517400268 2.000001 0.563E-11 -14.5517397286 2.000000 0.503E-11 -14.4145753630 2.000000 0.364E-10 -14.3823399699 2.000000 0.184E-08 -14.3823391219 2.000001 0.471E-10 -14.3823374591 1.999999 0.278E-08 -14.3801622981 2.000000 0.297E-10 -14.3801622259 2.000000 0.432E-10 -14.3456579893 2.000000 0.173E-09 + 2 -14.5517428283 2.000001 0.120E-10 -14.5517400268 2.000001 0.639E-11 -14.5517397287 2.000000 0.667E-11 -14.4145753632 2.000000 0.194E-09 -14.3823399788 2.000000 0.537E-08 -14.3823391221 2.000001 0.553E-10 -14.3823374670 1.999999 0.240E-07 -14.3801622982 2.000000 0.204E-10 -14.3801622260 2.000000 0.279E-09 -14.3456579896 2.000000 0.157E-08 + 3 -14.5517428284 2.000001 0.699E-11 -14.5517400268 2.000001 0.281E-11 -14.5517397287 2.000000 0.318E-11 -14.4145753633 2.000000 0.140E-09 -14.3823399833 2.000000 0.638E-08 -14.3823391222 2.000001 0.375E-10 -14.3823374703 1.999999 0.179E-07 -14.3801622983 2.000000 0.307E-10 -14.3801622260 2.000000 0.332E-09 -14.3456579897 2.000000 0.645E-09 + 4 -14.5517428284 2.000001 0.301E-11 -14.5517400269 2.000001 0.356E-11 -14.5517397287 2.000000 0.383E-11 -14.4145753634 2.000000 0.221E-10 -14.3823399850 2.000000 0.236E-08 -14.3823391222 2.000001 0.882E-11 -14.3823374718 1.999999 0.111E-08 -14.3801622983 2.000000 0.130E-10 -14.3801622260 2.000000 0.647E-10 -14.3456579898 2.000000 0.797E-10 + 5 -14.5517428284 2.000001 0.910E-12 -14.5517400269 2.000001 0.321E-11 -14.5517397287 2.000000 0.329E-11 -14.4145753634 2.000000 0.266E-11 -14.3823399856 2.000000 0.175E-09 -14.3823391223 2.000001 0.289E-11 -14.3823374726 1.999999 0.308E-09 -14.3801622983 2.000000 0.121E-11 -14.3801622260 2.000000 0.276E-11 -14.3456579898 2.000000 0.428E-11 + 6 -14.5517428284 2.000001 0.339E-12 -14.5517400269 2.000001 0.303E-11 -14.5517397287 2.000000 0.301E-11 -14.4145753634 2.000000 0.710E-12 -14.3823399859 2.000000 0.330E-10 -14.3823391223 2.000001 0.114E-11 -14.3823374730 1.999999 0.627E-10 -14.3801622983 2.000000 0.499E-12 -14.3801622260 2.000000 0.737E-12 -14.3456579898 2.000000 0.149E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.539268 GB ] [ VIRT MEM : 6.352325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.742956 s ] [ CPU TIME: 3725.175426 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.002728 GB ] [ VIRT MEM : 5.814220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.745738 s ] [ CPU TIME: 3725.253406 s ] <<<<< .. + +* Energy of state 1 -14.55174282841862 +* S^2 of state 1 2.000000764110755 +* Energy of state 2 -14.55174002685859 +* S^2 of state 2 2.000000501839056 +* Energy of state 3 -14.55173972868941 +* S^2 of state 3 2.000000376353201 +* Energy of state 4 -14.41457536338035 +* S^2 of state 4 2.000000123808766 +* Energy of state 5 -14.38233998586175 +* S^2 of state 5 1.999999912441656 +* Energy of state 6 -14.38233912225998 +* S^2 of state 6 2.000000781398078 +* Energy of state 7 -14.38233747300154 +* S^2 of state 7 1.999999260833577 +* Energy of state 8 -14.38016229828615 +* S^2 of state 8 1.999999551929978 +* Energy of state 9 -14.38016222601926 +* S^2 of state 9 1.999999954084571 +* Energy of state 10 -14.34565798977576 +* S^2 of state 10 2.000000109366403 +* Saved determinants 43050 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.973057 GB ] [ VIRT MEM : 5.784935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.637510 s ] [ CPU TIME: 3742.157430 s ] <<<<< .. + +* Number of generators 36744 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.009745 1.672014 1.672016 1.018400 + 1.004382 1.004804 1.004803 1.780556 1.780556 + 1.000000 + +.. >>>>> [ RES MEM : 2.973057 GB ] [ VIRT MEM : 5.784935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.656028 s ] [ CPU TIME: 3742.675314 s ] <<<<< .. + +* Number of selectors 36744 +* pt2_n_tasks_max 4 +* PT2 Energy denominator -14.55174282841862 +* PT2 Energy denominator -14.55174002685859 +* PT2 Energy denominator -14.55173972868941 +* PT2 Energy denominator -14.41457536338035 +* PT2 Energy denominator -14.38233998586175 +* PT2 Energy denominator -14.38233912225998 +* PT2 Energy denominator -14.38233747300154 +* PT2 Energy denominator -14.38016229828615 +* PT2 Energy denominator -14.38016222601926 +* PT2 Energy denominator -14.34565798977576 + +.. >>>>> [ RES MEM : 3.068176 GB ] [ VIRT MEM : 5.877541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.733825 s ] [ CPU TIME: 3744.853393 s ] <<<<< .. + +* Number of generators 7543 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.068176 GB ] [ VIRT MEM : 5.877541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.754241 s ] [ CPU TIME: 3745.418926 s ] <<<<< .. + +* Number of selectors 7543 +* pt2_n_tasks_max 1 +* Number of tasks 7543 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3108075321093202 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.551807 0.138E-04 0.000821 0.231E-03 0.000006 0.836E-06 3.2595 + 2242 -14.551811 0.160E-06 0.000882 0.235E-05 0.000006 0.119E-07 4.2647 + 3643 -14.551811 0.126E-06 0.000882 0.184E-05 0.000006 0.939E-08 5.2965 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.290234 GB ] [ VIRT MEM : 6.148293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.292045 s ] [ CPU TIME: 3876.931940 s ] <<<<< .. + +* Number of generators 13826 +* Number of comb teeth 4 + +.. >>>>> [ RES MEM : 3.290234 GB ] [ VIRT MEM : 6.148293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.316865 s ] [ CPU TIME: 3877.621616 s ] <<<<< .. + +* Number of selectors 13826 +* pt2_n_tasks_max 2 +* Number of tasks 13846 +* Number of fragmented tasks 20 +* Number of threads for PT2 28 +* Memory (Gb) 0.3172086887806654 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.551797 0.800E-05 0.000690 0.148E-03 0.000006 0.431E-06 2.6849 + 774 -14.551812 0.175E-06 0.000945 0.268E-05 0.000006 0.121E-07 3.6902 + 1582 -14.551812 0.129E-06 0.000946 0.201E-05 0.000006 0.882E-08 4.7182 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.284573 GB ] [ VIRT MEM : 6.163567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.461910 s ] [ CPU TIME: 4015.268056 s ] <<<<< .. + +* Number of generators 13290 +* Number of comb teeth 4 + +.. >>>>> [ RES MEM : 3.284573 GB ] [ VIRT MEM : 6.163567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.483382 s ] [ CPU TIME: 4015.841940 s ] <<<<< .. + +* Number of selectors 13290 +* pt2_n_tasks_max 2 +* Number of tasks 13310 +* Number of fragmented tasks 20 +* Number of threads for PT2 28 +* Memory (Gb) 0.3166869964450598 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.551797 0.803E-05 0.000692 0.148E-03 0.000006 0.435E-06 2.6706 + 920 -14.551812 0.163E-06 0.000949 0.254E-05 0.000006 0.111E-07 3.7445 + 1761 -14.551812 0.122E-06 0.000948 0.189E-05 0.000006 0.838E-08 4.7742 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.313553 GB ] [ VIRT MEM : 6.177246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.584896 s ] [ CPU TIME: 4154.439240 s ] <<<<< .. + +* Number of generators 7642 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.313553 GB ] [ VIRT MEM : 6.177246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.605188 s ] [ CPU TIME: 4155.001214 s ] <<<<< .. + +* Number of selectors 7642 +* pt2_n_tasks_max 1 +* Number of tasks 7642 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3109038894623518 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.414639 0.990E-05 0.000806 0.166E-03 0.000006 0.602E-06 2.7241 + 2483 -14.414635 0.797E-07 0.000739 0.124E-05 0.000006 0.535E-08 3.7249 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.303947 GB ] [ VIRT MEM : 6.190228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.672822 s ] [ CPU TIME: 4258.818259 s ] <<<<< .. + +* Number of generators 7169 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.303947 GB ] [ VIRT MEM : 6.190228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.693373 s ] [ CPU TIME: 4259.370785 s ] <<<<< .. + +* Number of selectors 7169 +* pt2_n_tasks_max 1 +* Number of tasks 7169 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3104435154423117 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.382378 0.539E-05 0.000485 0.822E-04 0.000003 0.398E-06 3.2248 + 2874 -14.382382 0.688E-07 0.000558 0.106E-05 0.000004 0.466E-08 4.2268 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.352455 GB ] [ VIRT MEM : 6.187996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.188331 s ] [ CPU TIME: 4374.966839 s ] <<<<< .. + +* Number of generators 12121 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.352455 GB ] [ VIRT MEM : 6.187996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.219094 s ] [ CPU TIME: 4375.828159 s ] <<<<< .. + +* Number of selectors 12121 +* pt2_n_tasks_max 2 +* Number of tasks 12129 +* Number of fragmented tasks 8 +* Number of threads for PT2 28 +* Memory (Gb) 0.3155491712316871 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.382378 0.649E-05 0.000536 0.120E-03 0.000003 0.361E-06 2.5434 + 912 -14.382382 0.142E-06 0.000578 0.218E-05 0.000004 0.966E-08 3.5648 + 1711 -14.382382 0.105E-06 0.000578 0.161E-05 0.000004 0.709E-08 4.5877 + 2787 -14.382382 0.833E-07 0.000580 0.128E-05 0.000004 0.564E-08 5.6012 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.344296 GB ] [ VIRT MEM : 6.191525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.139676 s ] [ CPU TIME: 4535.959723 s ] <<<<< .. + +* Number of generators 12451 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.259541 GB ] [ VIRT MEM : 6.106449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.171064 s ] [ CPU TIME: 4536.837196 s ] <<<<< .. + +* Number of selectors 12451 +* pt2_n_tasks_max 2 +* Number of tasks 12459 +* Number of fragmented tasks 8 +* Number of threads for PT2 28 +* Memory (Gb) 0.3158703624084592 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.382377 0.640E-05 0.000553 0.119E-03 0.000003 0.355E-06 2.5362 + 863 -14.382382 0.146E-06 0.000596 0.223E-05 0.000004 0.992E-08 3.5439 + 1515 -14.382382 0.110E-06 0.000595 0.168E-05 0.000004 0.748E-08 4.5698 + 2607 -14.382382 0.861E-07 0.000597 0.132E-05 0.000004 0.583E-08 5.5927 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.314957 GB ] [ VIRT MEM : 6.191624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181.068944 s ] [ CPU TIME: 4696.520503 s ] <<<<< .. + +* Number of generators 7563 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.260540 GB ] [ VIRT MEM : 6.106449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181.090005 s ] [ CPU TIME: 4697.108925 s ] <<<<< .. + +* Number of selectors 7563 +* pt2_n_tasks_max 1 +* Number of tasks 7563 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3108269982412457 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.380284 0.277E-04 0.001597 0.520E-03 0.000012 0.177E-05 3.9290 + 2513 -14.380272 0.234E-06 0.001423 0.315E-05 0.000011 0.193E-07 4.9432 + 3643 -14.380272 0.197E-06 0.001424 0.265E-05 0.000011 0.163E-07 5.9432 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.298244 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.285911 s ] [ CPU TIME: 4857.892375 s ] <<<<< .. + +* Number of generators 7567 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.298244 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.306162 s ] [ CPU TIME: 4858.453400 s ] <<<<< .. + +* Number of selectors 7567 +* pt2_n_tasks_max 1 +* Number of tasks 7567 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3108308914676309 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.380284 0.277E-04 0.001596 0.520E-03 0.000012 0.177E-05 3.9419 + 2942 -14.380272 0.220E-06 0.001424 0.298E-05 0.000011 0.182E-07 4.9437 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.341591 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.504070 s ] [ CPU TIME: 4991.147016 s ] <<<<< .. + +* Number of generators 5568 +* Number of comb teeth 1 + +.. >>>>> [ RES MEM : 3.341591 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.531483 s ] [ CPU TIME: 4991.914565 s ] <<<<< .. + +* Number of selectors 5568 +* pt2_n_tasks_max 1 +* Number of tasks 5568 +* Number of fragmented tasks 0 +* Number of threads for PT2 28 +* Memory (Gb) 0.3088851919770241 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.373151 0.159E-01 0.382669 0.221 0.005424 0.313E-02 1.5867 + 1696 -14.386846 0.345E-04 0.573644 0.485E-03 0.008098 0.115E-04 2.5882 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.258008251448188E-006 2.628006750961963E-007 1.012857953311107E-007 + -5.403563735128971E-007 1.553314121853561E-005 -1.816348634231465E-009 + 3.409627074466071E-009 -1.409476307874345E-007 2.278795961215720E-007 + 1.049516133724063E-004 + 2.628006750961963E-007 6.437459714844967E-006 6.533231340304242E-009 + -2.398817841834316E-009 2.482126299892300E-009 5.849951647046973E-007 + -2.954002657925576E-007 -1.314757388406828E-013 2.848683118609840E-012 + 1.219185828813163E-008 + 1.012857953311107E-007 6.533231340304242E-009 6.490266250358484E-006 + 9.401493071348659E-010 -8.441722264467326E-010 3.012464843044410E-007 + 6.074989178178335E-007 -1.945060844766481E-012 -2.927149321238914E-012 + 1.236508255329938E-008 + -5.403563735128971E-007 -2.398817841834316E-009 9.401493071348659E-010 + 5.880901275976124E-006 -1.830432102506196E-008 -1.282944595952016E-010 + 7.245506243252368E-011 -3.345807724066997E-012 1.534712138417791E-011 + 5.934863067447244E-007 + 1.553314121853561E-005 2.482126299892300E-009 -8.441722264467326E-010 + -1.830432102506196E-008 3.675772917960838E-006 -2.066706977999410E-010 + 2.801639695205993E-010 1.137990397868204E-009 -7.344967294759597E-010 + -1.685963395100423E-009 + -1.816348634231465E-009 5.849951647046973E-007 3.012464843044410E-007 + -1.282944595952016E-010 -2.066706977999410E-010 3.677597789266701E-006 + 7.300317037399209E-010 2.136451055449010E-012 -1.352841881984734E-012 + 1.251277185327306E-007 + 3.409627074466071E-009 -2.954002657925576E-007 6.074989178178335E-007 + 7.245506243252368E-011 2.801639695205993E-010 7.300317037399209E-010 + 3.797847930397518E-006 -6.458537738764330E-011 1.031171181312301E-010 + 4.879986598946527E-008 + -1.409476307874345E-007 -1.314757388406828E-013 -1.945060844766481E-012 + -3.345807724066997E-012 1.137990397868204E-009 2.136451055449010E-012 + -6.458537738764330E-011 1.065894206279966E-005 1.905730772208880E-010 + 2.015258571179790E-008 + 2.278795961215720E-007 2.848683118609840E-012 -2.927149321238914E-012 + 1.534712138417791E-011 -7.344967294759597E-010 -1.352841881984734E-012 + 1.031171181312301E-010 1.905730772208880E-010 1.065647452250131E-005 + 3.607223425866086E-009 + 1.049516133724063E-004 1.219185828813163E-008 1.236508255329938E-008 + 5.934863067447244E-007 -1.685963395100423E-009 1.251277185327306E-007 + 4.879986598946527E-008 2.015258571179790E-008 3.607223425866086E-009 + 8.095736493085877E-003 + ------- + +.. >>>>> [ RES MEM : 3.222366 GB ] [ VIRT MEM : 6.028938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.331690 s ] [ CPU TIME: 5065.128301 s ] <<<<< .. + +* Number of generators 36744 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.009745 1.672014 1.672016 1.018400 + 1.004382 1.004804 1.004803 1.780556 1.780556 + 1.000000 + +.. >>>>> [ RES MEM : 3.222366 GB ] [ VIRT MEM : 6.028938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.336287 s ] [ CPU TIME: 5065.256945 s ] <<<<< .. + +* Number of selectors 36744 +* pt2_n_tasks_max 4 + Using 1/c_max^2 weight in selection + # Total weight 1.009745 1.672014 1.672016 1.018400 + 1.004382 1.004804 1.004803 1.780556 1.780556 + 1.000000 +* Correlation ratio 0.9982051421631752 + +Summary at N_det = 43050 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.55174283 -14.55174003 -14.55173973 -14.41457536 -14.38233999 -14.38233912 -14.38233747 -14.38016230 -14.38016223 -14.34565799 +# Excit. (au) 0.00000000 0.00000280 0.00000310 0.13716747 0.16940284 0.16940371 0.16940536 0.17158053 0.17158060 0.20608484 +# Excit. (eV) 0.00000000 0.00007623 0.00008435 3.73251830 4.60968794 4.60971144 4.60975632 4.66894586 4.66894783 5.60785629 +# PT2 -0.00006867 0.00000012 -0.00007223 0.00000012 -0.00007260 0.00000012 -0.00006013 0.00000008 -0.00004193 0.00000007 -0.00004298 0.00000008 -0.00004437 0.00000008 -0.00010999 0.00000019 -0.00011000 0.00000022 -0.04118743 0.00003359 +# rPT2 -0.00006867 0.00000012 -0.00007223 0.00000012 -0.00007260 0.00000012 -0.00006013 0.00000008 -0.00004193 0.00000007 -0.00004298 0.00000008 -0.00004437 0.00000008 -0.00010999 0.00000019 -0.00011000 0.00000022 -0.04085666 0.00003332 +# +# E+PT2 -14.55181150 0.00000012 -14.55181225 0.00000012 -14.55181233 0.00000012 -14.41463549 0.00000008 -14.38238191 0.00000007 -14.38238210 0.00000008 -14.38238184 0.00000008 -14.38027229 0.00000019 -14.38027223 0.00000022 -14.38684542 0.00003359 +# E+rPT2 -14.55181150 0.00000012 -14.55181225 0.00000012 -14.55181233 0.00000012 -14.41463549 0.00000008 -14.38238191 0.00000007 -14.38238210 0.00000008 -14.38238184 0.00000008 -14.38027229 0.00000019 -14.38027223 0.00000022 -14.38651465 0.00003332 +# Excit. (au) 0.00000000 0.00000018 -0.00000075 0.00000018 -0.00000083 0.00000017 0.13717601 0.00000015 0.16942959 0.00000014 0.16942940 0.00000015 0.16942966 0.00000015 0.17153921 0.00000023 0.17153927 0.00000025 0.16496608 0.00003359 +# Excit. (eV) 0.00000000 0.00000480 -0.00002046 0.00000480 -0.00002251 0.00000469 3.73275078 0.00000401 4.61041572 0.00000387 4.61041057 0.00000407 4.61041763 0.00000410 4.66782153 0.00000629 4.66782318 0.00000683 4.48895749 0.00091394 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 43050 + N_states = 10 + N_sop = 14499 + + * State 1 + < S^2 > = 2.00000076411076 + E = -14.5517428284186 + Variance = 8.829129821483466E-004 +/- 1.826721121627708E-006 + PT norm = 2.501601137561339E-003 +/- 1.855871501124077E-006 + PT2 = -6.867300426588188E-005 +/- 1.248023899143165E-007 + rPT2 = -6.867257451234393E-005 +/- 1.248016089048182E-007 + E+PT2 = -14.5518115014229 +/- 1.248023899143165E-007 + E+rPT2 = -14.5518115009931 +/- 1.248016089048182E-007 + + * State 2 + < S^2 > = 2.00000050183906 + E = -14.5517400268586 + Variance = 9.458229125793092E-004 +/- 1.936098254705172E-006 + PT norm = 2.537214952432089E-003 +/- 1.678963485859143E-006 + PT2 = -7.222631698038660E-005 +/- 1.244230056254351E-007 + rPT2 = -7.222585202937379E-005 +/- 1.244222046625050E-007 + E+PT2 = -14.5518122531756 +/- 1.244230056254351E-007 + E+rPT2 = -14.5518122527106 +/- 1.244222046625050E-007 + + * State 3 + < S^2 > = 2.00000037635320 + E = -14.5517397286894 + Variance = 9.486030283038259E-004 +/- 1.841316828350409E-006 + PT norm = 2.547600096239299E-003 +/- 1.606082888782560E-006 + PT2 = -7.259985222281159E-005 +/- 1.190677227781570E-007 + rPT2 = -7.259938103349907E-005 +/- 1.190669500019499E-007 + E+PT2 = -14.5518123285416 +/- 1.190677227781570E-007 + E+rPT2 = -14.5518123280704 +/- 1.190669500019499E-007 + + * State 4 + < S^2 > = 2.00000012380877 + E = -14.4145753633803 + Variance = 7.393232744948485E-004 +/- 1.216004696683772E-006 + PT norm = 2.425056963449750E-003 +/- 1.080715738892006E-006 + PT2 = -6.012953925915756E-005 +/- 7.816307957004405E-008 + rPT2 = -6.012918564535297E-005 +/- 7.816261990339292E-008 + E+PT2 = -14.4146354929196 +/- 7.816307957004405E-008 + E+rPT2 = -14.4146354925660 +/- 7.816261990339292E-008 + + * State 5 + < S^2 > = 1.99999991244166 + E = -14.3823399858617 + Variance = 5.579049016989341E-004 +/- 1.053178995895687E-006 + PT norm = 1.917230533337303E-003 +/- 1.203887567159327E-006 + PT2 = -4.192751152502389E-005 +/- 6.817710341771459E-008 + rPT2 = -4.192735740957900E-005 +/- 6.817685281508537E-008 + E+PT2 = -14.3823819133733 +/- 6.817710341771459E-008 + E+rPT2 = -14.3823819132192 +/- 6.817685281508537E-008 + + * State 6 + < S^2 > = 2.00000078139808 + E = -14.3823391222600 + Variance = 5.797934488192670E-004 +/- 1.263964594184960E-006 + PT norm = 1.917706387658627E-003 +/- 1.450522544263258E-006 + PT2 = -4.298042326127366E-005 +/- 8.216803283953026E-008 + rPT2 = -4.298026519714540E-005 +/- 8.216773065966564E-008 + E+PT2 = -14.3823821026832 +/- 8.216803283953026E-008 + E+rPT2 = -14.3823821025252 +/- 8.216773065966564E-008 + + * State 7 + < S^2 > = 1.99999926083358 + E = -14.3823374730015 + Variance = 5.974851751238920E-004 +/- 1.291529810196957E-006 + PT norm = 1.948806796580287E-003 +/- 1.466474741142807E-006 + PT2 = -4.437018513143595E-005 +/- 8.430565905881154E-008 + rPT2 = -4.437001662086016E-005 +/- 8.430533887995476E-008 + E+PT2 = -14.3823818431867 +/- 8.430565905881154E-008 + E+rPT2 = -14.3823818430182 +/- 8.430533887995476E-008 + + * State 8 + < S^2 > = 1.99999955192998 + E = -14.3801622982861 + Variance = 1.423377852826961E-003 +/- 2.614389998864506E-006 + PT norm = 3.264803525910811E-003 +/- 2.469697459594501E-006 + PT2 = -1.099914772976756E-004 +/- 1.945560658052202E-007 + rPT2 = -1.099903049173880E-004 +/- 1.945539920654907E-007 + E+PT2 = -14.3802722897634 +/- 1.945560658052202E-007 + E+rPT2 = -14.3802722885911 +/- 1.945539920654907E-007 + + * State 9 + < S^2 > = 1.99999995408457 + E = -14.3801622260193 + Variance = 1.424134959043040E-003 +/- 2.942401863243149E-006 + PT norm = 3.264425603762675E-003 +/- 2.759431433306720E-006 + PT2 = -1.100030868929406E-004 +/- 2.177451531061028E-007 + rPT2 = -1.100019146603396E-004 +/- 2.177428327351533E-007 + E+PT2 = -14.3802722291062 +/- 2.177451531061028E-007 + E+rPT2 = -14.3802722279339 +/- 2.177428327351533E-007 + + * State 10 + < S^2 > = 2.00000010936640 + E = -14.3456579897758 + Variance = 0.573674889350146 +/- 4.721541527982181E-004 + PT norm = 8.997631073280275E-002 +/- 6.472559613252731E-005 + PT2 = -4.118742973760945E-002 +/- 3.358650817628787E-005 + rPT2 = -4.085666494423463E-002 +/- 3.331678427004063E-005 + E+PT2 = -14.3868454195134 +/- 3.358650817628787E-005 + E+rPT2 = -14.3865146547200 +/- 3.331678427004063E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.801560027521077E-006 7.623436112330979E-005 + Delta E = 3.099729209310453E-006 8.434796099519477E-005 + Delta E = 0.137167465038267 3.73251829743904 + Delta E = 0.169402842556870 4.60968794098005 + Delta E = 0.169403706158638 4.60971144079029 + Delta E = 0.169405355417075 4.60975631941577 + Delta E = 0.171580530132466 4.66894586136044 + Delta E = 0.171580602399354 4.66894782784339 + Delta E = 0.206084838642859 5.60785628607079 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -7.517526865924223E-007 -2.045624053103530E-005 + Delta E = -8.271187472280446E-007 -2.250705630028409E-005 + Delta E = 0.137176008503274 3.73275077705404 + Delta E = 0.169429588049612 4.61041572319140 + Delta E = 0.169429398739643 4.61041057180276 + Delta E = 0.169429658236210 4.61041763306675 + Delta E = 0.171539211659435 4.66782152800217 + Delta E = 0.171539272316727 4.66782317857181 + Delta E = 0.164966081909516 4.48895748720234 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -7.517174895897748E-007 -2.045528277143568E-005 + Delta E = -8.270773119256711E-007 -2.250592878783625E-005 + Delta E = 0.137176008427134 3.73275077498216 + Delta E = 0.169429587773973 4.61041571569089 + Delta E = 0.169429398467953 4.61041056440970 + Delta E = 0.169429657974966 4.61041762595796 + Delta E = 0.171539212402061 4.66782154821007 + Delta E = 0.171539273059206 4.66782319877569 + Delta E = 0.165296846273137 4.49795804749563 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3758020526759 + Vee = 4.31375513412724 + Vecp = 0.000000000000000E+000 + T = 14.5103040901300 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3757586976477 + Vee = 4.31376125403498 + Vecp = 0.000000000000000E+000 + T = 14.5102574167541 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3757681041394 + Vee = 4.31376712079392 + Vecp = 0.000000000000000E+000 + T = 14.5102612546561 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.5306644543588 + Vee = 3.74064430627502 + Vecp = 0.000000000000000E+000 + T = 14.3754447847034 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3733250723060 + Vee = 3.65188214433737 + Vecp = 0.000000000000000E+000 + T = 14.3391029421069 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3731285124223 + Vee = 3.65175799512100 + Vecp = 0.000000000000000E+000 + T = 14.3390313950413 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3731673478440 + Vee = 3.65178104378499 + Vecp = 0.000000000000000E+000 + T = 14.3390488310575 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9384420811438 + Vee = 4.21975020807427 + Vecp = 0.000000000000000E+000 + T = 14.3385295747834 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9384028212114 + Vee = 4.21972938549388 + Vecp = 0.000000000000000E+000 + T = 14.3385112096982 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9643640378411 + Vee = 4.28581555898233 + Vecp = 0.000000000000000E+000 + T = 14.3328904890830 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0003 -14.55180760 + -0.0000 -14.54948642 + -0.0000 -14.54793746 + -0.0455 -14.54942450 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0003 -14.55180826 -0.00000066 -0.00001800 + -0.0040 -14.55181809 -0.00233167 -0.06344797 + -0.0066 -14.55181229 -0.00387483 -0.10543948 + -0.0482 -14.55142971 -0.00200520 -0.05456432 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0003 -14.55180821 -0.00000061 -0.00001670 + -0.0035 -14.55185383 -0.00236741 -0.06442047 + -0.0066 -14.55170944 -0.00377198 -0.10264084 + -0.0482 -14.55129595 -0.00187145 -0.05092471 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0003 -14.41463382 0.13717378 3.73269027 + -0.0019 -14.41467991 0.13480651 3.66827339 + -0.0051 -14.41456894 0.13336852 3.62914373 + -0.0424 -14.41419834 0.13522616 3.67969271 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0002 -14.38238031 0.16942729 4.61035315 + -0.0012 -14.38239949 0.16708693 4.54666881 + -0.0042 -14.38233731 0.16560015 4.50621135 + -0.0413 -14.38210739 0.16731711 4.55293228 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0002 -14.38238123 0.16942637 4.61032814 + -0.0013 -14.38240594 0.16708048 4.54649314 + -0.0044 -14.38232069 0.16561677 4.50666371 + -0.0418 -14.38206770 0.16735680 4.55401231 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0002 -14.38238014 0.16942746 4.61035770 + -0.0013 -14.38241101 0.16707541 4.54635531 + -0.0043 -14.38232338 0.16561408 4.50659048 + -0.0418 -14.38205535 0.16736915 4.55434832 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0029 -14.38026881 0.17153879 4.66781000 + -0.0034 -14.38026713 0.16921929 4.60469330 + -0.0062 -14.38022799 0.16770947 4.56360896 + -0.0515 -14.37991164 0.16951287 4.61268182 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0029 -14.38026856 0.17153904 4.66781683 + -0.0034 -14.38026695 0.16921947 4.60469809 + -0.0062 -14.38022902 0.16770844 4.56358098 + -0.0515 -14.37991459 0.16950991 4.61260140 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0004 -14.33737712 0.21443048 5.83495280 + -0.0023 -14.33597465 0.21351177 5.80995354 + -0.0059 -14.33411460 0.21382286 5.81841867 + -0.0414 -14.33578543 0.21363907 5.81341754 + =========== =================== =================== =================== + +* Number of unique alpha determinants 17777 +* Number of unique beta determinants 103 + +.. >>>>> [ RES MEM : 3.272282 GB ] [ VIRT MEM : 6.046635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.338313 s ] [ CPU TIME: 5400.557504 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 102023 +* Number of threads for diagonalization 28 +* Memory(Gb) 1.463252760469913 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.5393199364 2.000798 0.173E-01 -14.5351699880 2.000809 0.689E-01 -14.3750912776 2.000341 0.689E-01 -14.3729286821 2.000449 0.274E-02 -14.3612097335 2.002000 0.900E+00 -14.3426997887 2.000180 0.237E-01 -14.2166046398 2.000023 0.228E+01 -14.2163251683 2.000019 0.883E-01 -14.2044948253 2.000230 0.146E+01 -14.1941328407 2.000011 0.262E+01 + 1 -14.5505371549 2.000053 0.146E-02 -14.5490560094 2.000059 0.640E-02 -14.4927067760 2.000071 0.497E+01 -14.3832881839 2.000336 0.527E+01 -14.3817571687 2.000028 0.740E-03 -14.3807347060 2.000038 0.165E+00 -14.3773573970 2.000013 0.124E-01 -14.3756408547 2.000119 0.126E+00 -14.2545393314 2.000003 0.606E-01 -14.2525999122 2.000022 0.206E+01 + 2 -14.5515738468 2.000011 0.678E-04 -14.5512919508 2.000014 0.123E-03 -14.5465470046 2.000005 0.133E-02 -14.4104120077 2.000188 0.192E+00 -14.3823026101 2.000002 0.462E-03 -14.3820422818 2.000010 0.410E-02 -14.3817249718 2.000021 0.279E-02 -14.3797396088 2.000001 0.114E-03 -14.3487183157 2.000029 0.112E+00 -14.3446873222 2.000022 0.393E-01 + 3 -14.5517542874 2.000001 0.719E-05 -14.5516867180 2.000001 0.265E-04 -14.5506964697 2.000001 0.358E-03 -14.4135698721 2.000035 0.196E-01 -14.3823565230 2.000000 0.453E-04 -14.3823082940 2.000001 0.117E-03 -14.3822470437 2.000002 0.236E-03 -14.3799571791 2.000000 0.319E-04 -14.3774197585 2.000001 0.146E-02 -14.3766966213 2.000004 0.595E-02 + 4 -14.5517778664 2.000000 0.141E-05 -14.5517522408 2.000000 0.647E-05 -14.5514567990 2.000001 0.495E-04 -14.4144360761 2.000004 0.200E-03 -14.3823654026 2.000000 0.157E-05 -14.3823516699 2.000000 0.349E-05 -14.3823285434 2.000000 0.936E-05 -14.3800103673 2.000000 0.278E-05 -14.3797922219 2.000000 0.191E-03 -14.3796602429 2.000000 0.242E-03 + 5 -14.5517839347 2.000000 0.623E-06 -14.5517774234 2.000000 0.173E-05 -14.5516874597 2.000000 0.121E-04 -14.4145637623 2.000000 0.162E-04 -14.3823676694 2.000000 0.328E-06 -14.3823633418 2.000000 0.109E-05 -14.3823499723 2.000000 0.332E-05 -14.3801155010 2.000000 0.306E-04 -14.3801012997 2.000000 0.323E-04 -14.3800199703 2.000000 0.855E-06 + 6 -14.5517865010 2.000000 0.274E-06 -14.5517861589 2.000000 0.631E-06 -14.5517522266 2.000000 0.498E-05 -14.4145955311 2.000000 0.554E-05 -14.3823685262 2.000000 0.134E-06 -14.3823670618 2.000000 0.376E-06 -14.3823606827 2.000000 0.836E-06 -14.3801998251 2.000000 0.788E-05 -14.3801952105 2.000000 0.825E-05 -14.3800224860 2.000000 0.252E-06 + 7 -14.5517892606 2.000000 0.247E-06 -14.5517876901 2.000000 0.117E-06 -14.5517727659 2.000000 0.182E-05 -14.4146100490 2.000000 0.138E-05 -14.3823689654 2.000000 0.480E-07 -14.3823684647 2.000000 0.130E-06 -14.3823654362 2.000000 0.302E-06 -14.3802264310 2.000000 0.304E-05 -14.3802239209 2.000000 0.360E-05 -14.3800233243 2.000000 0.928E-07 + 8 -14.5517905396 2.000000 0.122E-06 -14.5517882373 2.000000 0.593E-07 -14.5517825530 2.000000 0.748E-06 -14.4146149517 2.000000 0.481E-06 -14.3823691571 2.000000 0.244E-07 -14.3823690806 2.000000 0.728E-07 -14.3823675130 2.000000 0.163E-06 -14.3802372960 2.000000 0.116E-05 -14.3802362918 2.000000 0.148E-05 -14.3800236114 2.000000 0.279E-07 + 9 -14.5517911629 2.000000 0.632E-07 -14.5517885465 2.000000 0.279E-07 -14.5517878885 2.000000 0.436E-06 -14.4146166834 2.000000 0.156E-06 -14.3823694084 2.000000 0.438E-07 -14.3823692575 2.000000 0.176E-07 -14.3823686075 2.000000 0.126E-06 -14.3802417394 2.000000 0.438E-06 -14.3802413776 2.000000 0.464E-06 -14.3800237229 2.000000 0.702E-08 + 10 -14.5517914451 2.000000 0.210E-07 -14.5517901469 2.000000 0.158E-06 -14.5517886756 2.000000 0.906E-08 -14.4146173075 2.000000 0.556E-07 -14.3823695839 2.000000 0.175E-07 -14.3823693160 2.000000 0.994E-08 -14.3823691455 2.000000 0.519E-07 -14.3802435468 2.000000 0.208E-06 -14.3802433669 2.000000 0.239E-06 -14.3800237531 2.000000 0.286E-08 + 11 -14.5517915508 2.000000 0.610E-08 -14.5517910237 2.000000 0.502E-07 -14.5517887196 2.000000 0.251E-08 -14.4146175448 2.000000 0.231E-07 -14.3823696673 2.000000 0.698E-08 -14.3823694195 2.000000 0.172E-07 -14.3823693577 2.000000 0.460E-08 -14.3802445051 2.000000 0.110E-06 -14.3802443162 2.000000 0.110E-06 -14.3800237652 2.000000 0.133E-08 + 12 -14.5517915827 2.000000 0.210E-08 -14.5517912519 2.000000 0.162E-07 -14.5517887319 2.000000 0.693E-09 -14.4146176448 2.000000 0.852E-08 -14.3823697010 2.000000 0.289E-08 -14.3823695004 2.000000 0.590E-08 -14.3823693803 2.000000 0.263E-08 -14.3802449881 2.000000 0.526E-07 -14.3802448322 2.000000 0.455E-07 -14.3800237726 2.000000 0.850E-09 + 13 -14.5517915941 2.000000 0.727E-09 -14.5517913336 2.000000 0.445E-08 -14.5517887352 2.000000 0.185E-09 -14.4146176857 2.000000 0.366E-08 -14.3823697134 2.000000 0.942E-09 -14.3823695282 2.000000 0.175E-08 -14.3823693900 2.000000 0.842E-09 -14.3802451798 2.000000 0.170E-07 -14.3802450005 2.000000 0.160E-07 -14.3800237768 2.000000 0.548E-09 + 14 -14.5517915988 2.000000 0.278E-09 -14.5517913608 2.000000 0.174E-08 -14.5517887363 2.000000 0.671E-10 -14.4146177010 2.000000 0.125E-08 -14.3823697182 2.000000 0.326E-09 -14.3823695381 2.000000 0.721E-09 -14.3823693936 2.000000 0.246E-09 -14.3802452505 2.000000 0.569E-08 -14.3802450617 2.000000 0.490E-08 -14.3800237794 2.000000 0.232E-09 + 1 -14.5517915997 2.000000 0.135E-09 -14.5517913681 2.000000 0.679E-09 -14.5517887366 2.000000 0.299E-10 -14.4146177045 2.000000 0.573E-09 -14.3823697194 1.999999 0.156E-09 -14.3823695407 1.999999 0.386E-09 -14.3823693944 1.999999 0.104E-09 -14.3802452626 2.000000 0.264E-08 -14.3802450796 2.000000 0.238E-08 -14.3800237802 1.999999 0.154E-09 + 2 -14.5517916004 2.000000 0.747E-10 -14.5517913720 2.000000 0.331E-09 -14.5517887367 2.000000 0.126E-10 -14.4146177061 2.000000 0.117E-08 -14.3823697201 1.999999 0.202E-09 -14.3823695422 1.999999 0.186E-08 -14.3823693947 1.999999 0.214E-09 -14.3802452709 2.000000 0.458E-08 -14.3802450869 2.000000 0.638E-08 -14.3800237805 1.999999 0.348E-09 + 3 -14.5517916007 2.000000 0.442E-10 -14.5517913738 2.000000 0.189E-09 -14.5517887367 2.000000 0.559E-11 -14.4146177067 2.000000 0.255E-08 -14.3823697204 1.999999 0.126E-09 -14.3823695430 1.999999 0.284E-08 -14.3823693949 1.999999 0.778E-09 -14.3802452741 2.000000 0.154E-07 -14.3802450899 2.000000 0.124E-07 -14.3800237807 1.999999 0.144E-08 + 4 -14.5517916009 2.000000 0.185E-10 -14.5517913747 2.000000 0.944E-10 -14.5517887368 2.000000 0.342E-11 -14.4146177070 2.000000 0.461E-09 -14.3823697206 1.999999 0.253E-10 -14.3823695434 1.999999 0.255E-09 -14.3823693950 1.999999 0.207E-09 -14.3802452753 2.000000 0.262E-08 -14.3802450911 2.000000 0.759E-09 -14.3800237808 1.999999 0.261E-09 + 5 -14.5517916009 2.000000 0.703E-11 -14.5517913750 2.000000 0.344E-10 -14.5517887368 2.000000 0.147E-11 -14.4146177071 2.000000 0.630E-10 -14.3823697206 1.999999 0.111E-10 -14.3823695437 1.999999 0.377E-10 -14.3823693951 1.999999 0.216E-10 -14.3802452759 2.000000 0.170E-09 -14.3802450916 2.000000 0.119E-09 -14.3800237808 1.999999 0.224E-10 + 6 -14.5517916009 2.000000 0.245E-11 -14.5517913751 2.000000 0.121E-10 -14.5517887368 2.000000 0.559E-12 -14.4146177072 2.000000 0.133E-10 -14.3823697207 1.999999 0.368E-11 -14.3823695437 1.999999 0.144E-10 -14.3823693951 1.999999 0.403E-11 -14.3802452762 2.000000 0.511E-10 -14.3802450919 2.000000 0.431E-10 -14.3800237808 1.999999 0.398E-11 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.740059 GB ] [ VIRT MEM : 7.507633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 487.991632 s ] [ CPU TIME: 13238.323421 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.520451 GB ] [ VIRT MEM : 6.287273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 487.996219 s ] [ CPU TIME: 13238.451927 s ] <<<<< .. + +* Energy of state 1 -14.55179160092159 +* S^2 of state 1 2.000000384118941 +* Energy of state 2 -14.55179137512629 +* S^2 of state 2 1.999999930145775 +* Energy of state 3 -14.55178873678946 +* S^2 of state 3 2.000000041849806 +* Energy of state 4 -14.41461770718333 +* S^2 of state 4 2.000000210776002 +* Energy of state 5 -14.38236972066989 +* S^2 of state 5 1.999999074764399 +* Energy of state 6 -14.38236954373563 +* S^2 of state 6 1.999999186634652 +* Energy of state 7 -14.38236939508268 +* S^2 of state 7 1.999999142123321 +* Energy of state 8 -14.38024527617037 +* S^2 of state 8 1.999999916961736 +* Energy of state 9 -14.38024509189752 +* S^2 of state 9 1.999999518632131 +* Energy of state 10 -14.38002378083775 +* S^2 of state 10 1.999999097513707 +* Saved determinants 102023 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.334648 GB ] [ VIRT MEM : 6.100624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.838593 s ] [ CPU TIME: 13261.413332 s ] <<<<< .. + +* Number of generators 89821 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.065448 1.065447 1.005303 1.014019 + 1.005253 1.005253 1.000000 1.229390 1.229389 + 1.001737 + +.. >>>>> [ RES MEM : 3.307671 GB ] [ VIRT MEM : 6.075253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.893715 s ] [ CPU TIME: 13262.956337 s ] <<<<< .. + +* Number of selectors 89821 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -14.55179160092159 +* PT2 Energy denominator -14.55179137512629 +* PT2 Energy denominator -14.55178873678946 +* PT2 Energy denominator -14.41461770718333 +* PT2 Energy denominator -14.38236972066989 +* PT2 Energy denominator -14.38236954373563 +* PT2 Energy denominator -14.38236939508268 +* PT2 Energy denominator -14.38024527617037 +* PT2 Energy denominator -14.38024509189752 +* PT2 Energy denominator -14.38002378083775 + +.. >>>>> [ RES MEM : 3.560875 GB ] [ VIRT MEM : 6.327965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 490.080652 s ] [ CPU TIME: 13268.189655 s ] <<<<< .. + +* Number of generators 29467 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.560875 GB ] [ VIRT MEM : 6.327965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 490.108332 s ] [ CPU TIME: 13268.958712 s ] <<<<< .. + +* Number of selectors 29467 +* pt2_n_tasks_max 3 +* Number of tasks 29487 +* Number of fragmented tasks 10 +* Number of threads for PT2 28 +* Memory (Gb) 0.6675537865236402 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.551805 0.578E-05 0.000175 0.927E-04 0.000001 0.368E-06 2.5194 + 95 -14.551807 0.490E-06 0.000221 0.817E-05 0.000001 0.326E-07 3.6682 + 248 -14.551808 0.298E-06 0.000225 0.514E-05 0.000001 0.198E-07 4.6915 + 432 -14.551807 0.214E-06 0.000222 0.354E-05 0.000001 0.147E-07 5.6920 + 685 -14.551808 0.176E-06 0.000226 0.286E-05 0.000001 0.121E-07 6.6925 + 974 -14.551808 0.148E-06 0.000228 0.239E-05 0.000001 0.102E-07 7.7848 + 1442 -14.551808 0.124E-06 0.000229 0.200E-05 0.000001 0.853E-08 8.8104 + 1965 -14.551808 0.103E-06 0.000227 0.165E-05 0.000001 0.717E-08 9.8140 + 2520 -14.551808 0.915E-07 0.000227 0.145E-05 0.000001 0.637E-08 10.9122 + 3229 -14.551808 0.806E-07 0.000227 0.126E-05 0.000001 0.565E-08 11.9122 + 3821 -14.551808 0.734E-07 0.000227 0.114E-05 0.000001 0.516E-08 12.9123 + 4615 -14.551808 0.677E-07 0.000227 0.105E-05 0.000001 0.477E-08 13.9232 + 5578 -14.551808 0.620E-07 0.000227 0.968E-06 0.000001 0.435E-08 14.9291 + 6603 -14.551808 0.566E-07 0.000227 0.885E-06 0.000001 0.397E-08 15.9292 + 7632 -14.551808 0.523E-07 0.000226 0.814E-06 0.000001 0.368E-08 16.9316 + 8787 -14.551808 0.489E-07 0.000227 0.763E-06 0.000001 0.344E-08 17.9368 + 9670 -14.551808 0.467E-07 0.000227 0.728E-06 0.000001 0.328E-08 18.9494 + 10987 -14.551808 0.438E-07 0.000227 0.682E-06 0.000001 0.308E-08 19.9611 + 12329 -14.551808 0.412E-07 0.000226 0.639E-06 0.000001 0.290E-08 20.9714 + 13744 -14.551808 0.389E-07 0.000226 0.604E-06 0.000001 0.275E-08 21.9983 + 15207 -14.551808 0.373E-07 0.000227 0.581E-06 0.000001 0.263E-08 23.0068 + 16778 -14.551808 0.357E-07 0.000227 0.556E-06 0.000001 0.251E-08 24.0088 + 18291 -14.551808 0.343E-07 0.000227 0.536E-06 0.000001 0.241E-08 25.0197 + 19857 -14.551808 0.329E-07 0.000227 0.513E-06 0.000001 0.231E-08 26.0222 + 21411 -14.551808 0.316E-07 0.000227 0.493E-06 0.000001 0.222E-08 27.0223 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.405830 GB ] [ VIRT MEM : 6.256344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 517.670054 s ] [ CPU TIME: 14000.085734 s ] <<<<< .. + +* Number of generators 29241 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.405830 GB ] [ VIRT MEM : 6.256344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 517.697623 s ] [ CPU TIME: 14000.823971 s ] <<<<< .. + +* Number of selectors 29241 +* pt2_n_tasks_max 3 +* Number of tasks 29261 +* Number of fragmented tasks 10 +* Number of threads for PT2 28 +* Memory (Gb) 0.6673338192328810 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.551805 0.577E-05 0.000178 0.926E-04 0.000001 0.366E-06 2.5625 + 95 -14.551807 0.494E-06 0.000223 0.822E-05 0.000001 0.332E-07 3.6909 + 219 -14.551807 0.308E-06 0.000226 0.524E-05 0.000001 0.208E-07 4.7024 + 416 -14.551807 0.219E-06 0.000225 0.365E-05 0.000001 0.150E-07 5.7278 + 685 -14.551808 0.175E-06 0.000229 0.287E-05 0.000001 0.120E-07 6.8051 + 966 -14.551808 0.149E-06 0.000231 0.241E-05 0.000001 0.102E-07 7.8114 + 1317 -14.551808 0.130E-06 0.000232 0.211E-05 0.000001 0.893E-08 8.8606 + 1831 -14.551808 0.108E-06 0.000232 0.173E-05 0.000001 0.750E-08 9.8811 + 2384 -14.551808 0.950E-07 0.000231 0.150E-05 0.000001 0.661E-08 10.9059 + 2901 -14.551808 0.854E-07 0.000231 0.134E-05 0.000001 0.597E-08 11.9402 + 3674 -14.551808 0.758E-07 0.000230 0.119E-05 0.000001 0.533E-08 13.0180 + 4589 -14.551808 0.683E-07 0.000230 0.106E-05 0.000001 0.481E-08 14.0255 + 5536 -14.551808 0.625E-07 0.000231 0.976E-06 0.000001 0.439E-08 15.0316 + 6341 -14.551808 0.583E-07 0.000230 0.912E-06 0.000001 0.409E-08 16.0344 + 7333 -14.551808 0.538E-07 0.000230 0.838E-06 0.000001 0.379E-08 17.0816 + 8603 -14.551808 0.497E-07 0.000230 0.776E-06 0.000001 0.349E-08 18.0816 + 9876 -14.551808 0.465E-07 0.000230 0.725E-06 0.000001 0.327E-08 19.0817 + 11172 -14.551808 0.437E-07 0.000230 0.680E-06 0.000001 0.308E-08 20.0838 + 12588 -14.551808 0.411E-07 0.000230 0.638E-06 0.000001 0.290E-08 21.0850 + 14009 -14.551808 0.390E-07 0.000230 0.607E-06 0.000001 0.275E-08 22.0851 + 15448 -14.551808 0.373E-07 0.000230 0.582E-06 0.000001 0.263E-08 23.0852 + 17019 -14.551808 0.357E-07 0.000230 0.557E-06 0.000001 0.251E-08 24.0926 + 18583 -14.551808 0.343E-07 0.000230 0.537E-06 0.000001 0.241E-08 25.1100 + 20137 -14.551808 0.330E-07 0.000230 0.515E-06 0.000001 0.232E-08 26.1132 + 21767 -14.551808 0.316E-07 0.000230 0.495E-06 0.000001 0.222E-08 27.1268 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.306583 GB ] [ VIRT MEM : 6.157951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 545.368130 s ] [ CPU TIME: 14730.125496 s ] <<<<< .. + +* Number of generators 15289 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.306583 GB ] [ VIRT MEM : 6.157951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 545.391767 s ] [ CPU TIME: 14730.757787 s ] <<<<< .. + +* Number of selectors 15289 +* pt2_n_tasks_max 2 +* Number of tasks 15296 +* Number of fragmented tasks 7 +* Number of threads for PT2 28 +* Memory (Gb) 0.6534684040769935 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.551806 0.480E-05 0.000242 0.817E-04 0.000001 0.284E-06 2.0834 + 382 -14.551808 0.293E-06 0.000268 0.469E-05 0.000002 0.201E-07 3.1070 + 806 -14.551808 0.196E-06 0.000266 0.303E-05 0.000002 0.137E-07 4.1670 + 1426 -14.551808 0.147E-06 0.000265 0.232E-05 0.000002 0.102E-07 5.2241 + 2282 -14.551808 0.114E-06 0.000263 0.177E-05 0.000002 0.796E-08 6.2393 + 3299 -14.551808 0.950E-07 0.000264 0.148E-05 0.000002 0.665E-08 7.2441 + 4824 -14.551808 0.797E-07 0.000266 0.126E-05 0.000002 0.554E-08 8.2442 + 6336 -14.551808 0.693E-07 0.000266 0.110E-05 0.000002 0.481E-08 9.2450 + 8170 -14.551808 0.613E-07 0.000266 0.979E-06 0.000002 0.424E-08 10.2526 + 10256 -14.551808 0.544E-07 0.000266 0.863E-06 0.000002 0.377E-08 11.2564 + 12582 -14.551808 0.491E-07 0.000265 0.782E-06 0.000002 0.340E-08 12.2684 + 15071 -14.551808 0.448E-07 0.000265 0.713E-06 0.000002 0.310E-08 13.2703 + 15155 -14.551808 0.00 0.000265 0.00 0.000002 0.00 13.3046 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.252483 GB ] [ VIRT MEM : 6.100815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 559.163534 s ] [ CPU TIME: 15087.408033 s ] <<<<< .. + +* Number of generators 17186 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.252483 GB ] [ VIRT MEM : 6.100815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 559.187780 s ] [ CPU TIME: 15088.056979 s ] <<<<< .. + +* Number of selectors 17186 +* pt2_n_tasks_max 2 +* Number of tasks 17194 +* Number of fragmented tasks 8 +* Number of threads for PT2 28 +* Memory (Gb) 0.6553147666901350 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.414634 0.435E-05 0.000224 0.703E-04 0.000001 0.274E-06 1.9087 + 277 -14.414633 0.195E-06 0.000215 0.321E-05 0.000001 0.125E-07 3.0456 + 683 -14.414633 0.157E-06 0.000216 0.244E-05 0.000001 0.106E-07 4.0460 + 1284 -14.414633 0.112E-06 0.000217 0.175E-05 0.000001 0.746E-08 5.1100 + 2137 -14.414633 0.843E-07 0.000216 0.134E-05 0.000001 0.556E-08 6.1102 + 3376 -14.414633 0.671E-07 0.000215 0.106E-05 0.000001 0.445E-08 7.1316 + 4687 -14.414633 0.572E-07 0.000215 0.913E-06 0.000001 0.375E-08 8.1388 + 6210 -14.414633 0.483E-07 0.000215 0.780E-06 0.000001 0.314E-08 9.1390 + 7937 -14.414633 0.412E-07 0.000215 0.669E-06 0.000001 0.267E-08 10.1390 + 9720 -14.414633 0.362E-07 0.000214 0.586E-06 0.000001 0.236E-08 11.1448 + 11612 -14.414633 0.333E-07 0.000214 0.536E-06 0.000001 0.218E-08 12.1482 + 13658 -14.414633 0.310E-07 0.000214 0.499E-06 0.000001 0.203E-08 13.1484 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.305008 GB ] [ VIRT MEM : 6.154533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.975998 s ] [ CPU TIME: 15455.806791 s ] <<<<< .. + +* Number of generators 28504 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.305008 GB ] [ VIRT MEM : 6.154533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.003315 s ] [ CPU TIME: 15456.565637 s ] <<<<< .. + +* Number of selectors 28504 +* pt2_n_tasks_max 3 +* Number of tasks 28522 +* Number of fragmented tasks 9 +* Number of threads for PT2 28 +* Memory (Gb) 0.6666164922714233 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.382378 0.132E-05 0.000111 0.227E-04 0.000001 0.780E-07 2.5590 + 131 -14.382380 0.235E-06 0.000141 0.351E-05 0.000001 0.162E-07 3.7536 + 254 -14.382380 0.189E-06 0.000147 0.294E-05 0.000001 0.128E-07 4.9717 + 485 -14.382380 0.143E-06 0.000149 0.218E-05 0.000001 0.974E-08 5.9930 + 765 -14.382380 0.107E-06 0.000146 0.163E-05 0.000001 0.732E-08 7.0016 + 1158 -14.382380 0.900E-07 0.000147 0.139E-05 0.000001 0.606E-08 8.0307 + 1497 -14.382380 0.802E-07 0.000148 0.123E-05 0.000001 0.542E-08 9.0308 + 2075 -14.382380 0.689E-07 0.000148 0.106E-05 0.000001 0.466E-08 10.0411 + 2780 -14.382380 0.598E-07 0.000148 0.923E-06 0.000001 0.403E-08 11.0411 + 3554 -14.382380 0.533E-07 0.000149 0.832E-06 0.000001 0.357E-08 12.0521 + 4481 -14.382380 0.486E-07 0.000149 0.776E-06 0.000001 0.321E-08 13.0557 + 5391 -14.382380 0.439E-07 0.000149 0.699E-06 0.000001 0.290E-08 14.0663 + 6422 -14.382380 0.399E-07 0.000149 0.635E-06 0.000001 0.264E-08 15.0734 + 7525 -14.382380 0.368E-07 0.000148 0.590E-06 0.000001 0.242E-08 16.0735 + 8694 -14.382380 0.343E-07 0.000148 0.549E-06 0.000001 0.226E-08 17.0871 + 10041 -14.382380 0.320E-07 0.000149 0.514E-06 0.000001 0.211E-08 18.0886 + 11377 -14.382380 0.298E-07 0.000148 0.478E-06 0.000001 0.197E-08 19.1048 + 12765 -14.382380 0.282E-07 0.000148 0.455E-06 0.000001 0.186E-08 20.1533 + 14270 -14.382380 0.265E-07 0.000148 0.426E-06 0.000001 0.175E-08 21.1534 + 15774 -14.382380 0.251E-07 0.000148 0.403E-06 0.000001 0.166E-08 22.1573 + 17233 -14.382380 0.240E-07 0.000148 0.385E-06 0.000001 0.158E-08 23.1573 + 18835 -14.382380 0.229E-07 0.000148 0.366E-06 0.000001 0.151E-08 24.1643 + 20466 -14.382380 0.219E-07 0.000148 0.350E-06 0.000001 0.145E-08 25.1647 + 22063 -14.382380 0.210E-07 0.000148 0.336E-06 0.000001 0.139E-08 26.1659 + 23690 -14.382380 0.203E-07 0.000148 0.324E-06 0.000001 0.134E-08 27.1660 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.257690 GB ] [ VIRT MEM : 6.106190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 600.711278 s ] [ CPU TIME: 16207.535092 s ] <<<<< .. + +* Number of generators 28762 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.257690 GB ] [ VIRT MEM : 6.106190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 600.738736 s ] [ CPU TIME: 16208.297824 s ] <<<<< .. + +* Number of selectors 28762 +* pt2_n_tasks_max 3 +* Number of tasks 28780 +* Number of fragmented tasks 9 +* Number of threads for PT2 28 +* Memory (Gb) 0.6668676053732634 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.382377 0.121E-05 0.000109 0.207E-04 0.000001 0.717E-07 2.4751 + 83 -14.382379 0.309E-06 0.000137 0.461E-05 0.000001 0.212E-07 3.4880 + 210 -14.382380 0.216E-06 0.000145 0.337E-05 0.000001 0.146E-07 4.6924 + 409 -14.382380 0.152E-06 0.000146 0.233E-05 0.000001 0.103E-07 5.7117 + 688 -14.382380 0.113E-06 0.000145 0.172E-05 0.000001 0.773E-08 6.8277 + 1087 -14.382380 0.896E-07 0.000144 0.136E-05 0.000001 0.612E-08 7.8683 + 1450 -14.382380 0.790E-07 0.000145 0.120E-05 0.000001 0.540E-08 8.9090 + 1985 -14.382380 0.689E-07 0.000146 0.105E-05 0.000001 0.467E-08 10.0238 + 2684 -14.382380 0.598E-07 0.000146 0.918E-06 0.000001 0.405E-08 11.0379 + 3434 -14.382380 0.534E-07 0.000146 0.831E-06 0.000001 0.359E-08 12.0672 + 4356 -14.382380 0.482E-07 0.000147 0.764E-06 0.000001 0.321E-08 13.0674 + 5192 -14.382380 0.441E-07 0.000147 0.702E-06 0.000001 0.293E-08 14.0765 + 6229 -14.382380 0.397E-07 0.000146 0.630E-06 0.000001 0.264E-08 15.0954 + 7256 -14.382380 0.370E-07 0.000146 0.591E-06 0.000001 0.245E-08 16.1098 + 8444 -14.382380 0.343E-07 0.000146 0.549E-06 0.000001 0.227E-08 17.1106 + 9722 -14.382380 0.319E-07 0.000146 0.512E-06 0.000001 0.211E-08 18.1304 + 11015 -14.382380 0.300E-07 0.000146 0.481E-06 0.000001 0.198E-08 19.1496 + 12373 -14.382380 0.283E-07 0.000146 0.453E-06 0.000001 0.187E-08 20.1518 + 13778 -14.382380 0.268E-07 0.000146 0.429E-06 0.000001 0.177E-08 21.1582 + 15209 -14.382380 0.253E-07 0.000146 0.406E-06 0.000001 0.167E-08 22.1582 + 16721 -14.382380 0.241E-07 0.000146 0.387E-06 0.000001 0.159E-08 23.1718 + 18210 -14.382380 0.232E-07 0.000146 0.371E-06 0.000001 0.153E-08 24.1778 + 19791 -14.382380 0.221E-07 0.000146 0.354E-06 0.000001 0.146E-08 25.1782 + 21358 -14.382380 0.212E-07 0.000146 0.339E-06 0.000001 0.141E-08 26.1784 + 22952 -14.382380 0.205E-07 0.000146 0.327E-06 0.000001 0.135E-08 27.1784 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.311668 GB ] [ VIRT MEM : 6.158314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 628.483127 s ] [ CPU TIME: 16961.523852 s ] <<<<< .. + +* Number of generators 15143 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.311668 GB ] [ VIRT MEM : 6.158314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 628.506756 s ] [ CPU TIME: 16962.155866 s ] <<<<< .. + +* Number of selectors 15143 +* pt2_n_tasks_max 2 +* Number of tasks 15151 +* Number of fragmented tasks 8 +* Number of threads for PT2 28 +* Memory (Gb) 0.6533263013139368 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.382379 0.128E-05 0.000139 0.209E-04 0.000001 0.830E-07 2.0932 + 394 -14.382380 0.143E-06 0.000150 0.233E-05 0.000001 0.939E-08 3.1011 + 796 -14.382380 0.962E-07 0.000147 0.154E-05 0.000001 0.637E-08 4.1333 + 1515 -14.382380 0.720E-07 0.000148 0.115E-05 0.000001 0.479E-08 5.1497 + 2451 -14.382380 0.570E-07 0.000148 0.924E-06 0.000001 0.375E-08 6.1902 + 3604 -14.382380 0.472E-07 0.000148 0.763E-06 0.000001 0.310E-08 7.1902 + 4960 -14.382380 0.396E-07 0.000148 0.634E-06 0.000001 0.263E-08 8.1910 + 6540 -14.382380 0.346E-07 0.000148 0.553E-06 0.000001 0.230E-08 9.1965 + 8462 -14.382380 0.304E-07 0.000148 0.485E-06 0.000001 0.202E-08 10.1968 + 10561 -14.382380 0.272E-07 0.000148 0.436E-06 0.000001 0.180E-08 11.1968 + 12781 -14.382380 0.246E-07 0.000148 0.393E-06 0.000001 0.163E-08 12.1969 + 14913 -14.382380 0.229E-07 0.000148 0.365E-06 0.000001 0.152E-08 13.2057 + 15035 -14.382380 0.00 0.000148 0.00 0.000001 0.00 13.2489 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.303658 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.193771 s ] [ CPU TIME: 17325.687805 s ] <<<<< .. + +* Number of generators 21569 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.303658 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.219193 s ] [ CPU TIME: 17326.393548 s ] <<<<< .. + +* Number of selectors 21569 +* pt2_n_tasks_max 3 +* Number of tasks 21585 +* Number of fragmented tasks 8 +* Number of threads for PT2 28 +* Memory (Gb) 0.6598666110262275 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.380265 0.519E-05 0.000278 0.807E-04 0.000002 0.348E-06 2.4179 + 209 -14.380266 0.245E-06 0.000282 0.355E-05 0.000002 0.186E-07 3.4180 + 393 -14.380266 0.196E-06 0.000284 0.290E-05 0.000002 0.144E-07 4.4696 + 697 -14.380266 0.164E-06 0.000283 0.237E-05 0.000002 0.124E-07 5.4730 + 1125 -14.380266 0.133E-06 0.000284 0.191E-05 0.000002 0.101E-07 6.4787 + 1810 -14.380266 0.107E-06 0.000284 0.153E-05 0.000002 0.809E-08 7.5984 + 2575 -14.380266 0.957E-07 0.000286 0.138E-05 0.000002 0.728E-08 8.6526 + 3504 -14.380266 0.815E-07 0.000285 0.121E-05 0.000002 0.610E-08 9.7044 + 4524 -14.380266 0.741E-07 0.000286 0.109E-05 0.000002 0.560E-08 10.7044 + 5634 -14.380266 0.656E-07 0.000286 0.974E-06 0.000002 0.494E-08 11.7045 + 7077 -14.380266 0.580E-07 0.000285 0.864E-06 0.000002 0.437E-08 12.7763 + 8626 -14.380266 0.525E-07 0.000285 0.786E-06 0.000002 0.394E-08 13.8482 + 10327 -14.380266 0.488E-07 0.000286 0.724E-06 0.000002 0.368E-08 14.8484 + 12033 -14.380266 0.455E-07 0.000286 0.675E-06 0.000002 0.344E-08 15.8579 + 13807 -14.380266 0.422E-07 0.000286 0.626E-06 0.000002 0.319E-08 16.8583 + 15721 -14.380266 0.392E-07 0.000285 0.578E-06 0.000002 0.296E-08 17.8732 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.304722 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 660.606984 s ] [ CPU TIME: 17821.594744 s ] <<<<< .. + +* Number of generators 21567 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.304722 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 660.632408 s ] [ CPU TIME: 17822.284285 s ] <<<<< .. + +* Number of selectors 21567 +* pt2_n_tasks_max 3 +* Number of tasks 21583 +* Number of fragmented tasks 8 +* Number of threads for PT2 28 +* Memory (Gb) 0.6598646644130349 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.380265 0.520E-05 0.000281 0.808E-04 0.000002 0.348E-06 2.5340 + 194 -14.380266 0.259E-06 0.000288 0.386E-05 0.000002 0.193E-07 3.5938 + 407 -14.380266 0.195E-06 0.000288 0.292E-05 0.000002 0.143E-07 4.6043 + 704 -14.380266 0.164E-06 0.000287 0.239E-05 0.000002 0.124E-07 5.7074 + 1216 -14.380266 0.129E-06 0.000288 0.186E-05 0.000002 0.970E-08 6.7075 + 1855 -14.380266 0.108E-06 0.000288 0.155E-05 0.000002 0.823E-08 7.7138 + 2577 -14.380266 0.961E-07 0.000290 0.138E-05 0.000002 0.730E-08 8.7753 + 3509 -14.380266 0.819E-07 0.000289 0.121E-05 0.000002 0.617E-08 9.8051 + 4467 -14.380266 0.742E-07 0.000289 0.110E-05 0.000002 0.561E-08 10.8110 + 5621 -14.380266 0.653E-07 0.000289 0.968E-06 0.000002 0.492E-08 11.8724 + 7043 -14.380266 0.582E-07 0.000289 0.865E-06 0.000002 0.439E-08 12.8807 + 8497 -14.380266 0.527E-07 0.000289 0.787E-06 0.000002 0.396E-08 13.8892 + 10142 -14.380266 0.491E-07 0.000289 0.730E-06 0.000002 0.372E-08 14.8904 + 11869 -14.380266 0.458E-07 0.000289 0.677E-06 0.000002 0.346E-08 15.8928 + 13716 -14.380266 0.424E-07 0.000289 0.627E-06 0.000002 0.321E-08 16.8933 + 15598 -14.380266 0.393E-07 0.000289 0.579E-06 0.000002 0.297E-08 17.8939 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 3.310017 GB ] [ VIRT MEM : 6.156769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 679.051428 s ] [ CPU TIME: 18321.168280 s ] <<<<< .. + +* Number of generators 15439 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 3.310017 GB ] [ VIRT MEM : 6.156769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 679.075059 s ] [ CPU TIME: 18321.800292 s ] <<<<< .. + +* Number of selectors 15439 +* pt2_n_tasks_max 2 +* Number of tasks 15446 +* Number of fragmented tasks 7 +* Number of threads for PT2 28 +* Memory (Gb) 0.6536144000664353 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.380290 0.130E-04 0.004317 0.209E-03 0.000017 0.828E-06 2.9025 + 570 -14.380300 0.120E-06 0.004463 0.175E-05 0.000018 0.979E-08 4.0285 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.311830392181843E-006 -2.331678493200733E-010 1.766671239340931E-010 + 4.961911444142176E-007 1.839561906489304E-007 -9.271800985007432E-009 + 1.131362192681292E-009 5.287283870989377E-007 1.647844729492595E-011 + -4.151956879253369E-007 + -2.331678493200733E-010 1.321358850035413E-006 -1.865291326377252E-010 + 2.358714616665824E-010 9.759452552066062E-009 1.906407150903685E-007 + 1.121422694671901E-009 -3.146376269327322E-011 2.777354298991930E-011 + 5.406020404217855E-010 + 1.766671239340931E-010 -1.865291326377252E-010 1.587426224511718E-006 + 1.300594401876828E-012 1.961965179156090E-009 1.544519154501533E-009 + -2.181695183209597E-007 1.246255966542323E-009 2.676936189845952E-010 + 2.544919341629427E-011 + 4.961911444142176E-007 2.358714616665824E-010 1.300594401876828E-012 + 1.273419765289210E-006 -1.685360695328731E-010 4.396623077959375E-011 + 9.474668137758348E-013 -1.575925981033838E-010 -1.425197428902235E-011 + 6.448770242216842E-007 + 1.839561906489304E-007 9.759452552066062E-009 1.961965179156090E-009 + -1.685360695328731E-010 8.239144884575566E-007 -8.864303579614812E-010 + -6.064385620828264E-011 2.520979361571625E-011 7.717543636125149E-012 + 2.789429911658138E-011 + -9.271800985007432E-009 1.906407150903685E-007 1.544519154501533E-009 + 4.396623077959375E-011 -8.864303579614812E-010 8.176563292407194E-007 + -6.147894716407243E-011 1.932429735474935E-011 7.008246709089899E-012 + -6.248266530354029E-010 + 1.131362192681292E-009 1.121422694671901E-009 -2.181695183209597E-007 + 9.474668137758348E-013 -6.064385620828264E-011 -6.147894716407243E-011 + 8.373132417000760E-007 2.184249994503907E-010 -5.927020112252447E-011 + -1.215742061613549E-011 + 5.287283870989377E-007 -3.146376269327322E-011 1.246255966542323E-009 + -1.575925981033838E-010 2.520979361571625E-011 1.932429735474935E-011 + 2.184249994503907E-010 1.699967301167345E-006 5.802243040599958E-009 + -2.407124064482968E-010 + 1.647844729492595E-011 2.777354298991930E-011 2.676936189845952E-010 + -1.425197428902235E-011 7.717543636125149E-012 7.008246709089899E-012 + -5.927020112252447E-011 5.802243040599958E-009 1.721761587716769E-006 + 2.569547358180838E-010 + -4.151956879253369E-007 5.406020404217855E-010 2.544919341629427E-011 + 6.448770242216842E-007 2.789429911658138E-011 -6.248266530354029E-010 + -1.215742061613549E-011 -2.407124064482968E-010 2.569547358180838E-010 + 1.820507919177903E-005 + ------- + +.. >>>>> [ RES MEM : 3.237595 GB ] [ VIRT MEM : 5.988400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 683.871964 s ] [ CPU TIME: 18453.501613 s ] <<<<< .. + +* Number of generators 89821 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.065448 1.065447 1.005303 1.014019 + 1.005253 1.005253 1.000000 1.229390 1.229389 + 1.001737 + +.. >>>>> [ RES MEM : 3.237595 GB ] [ VIRT MEM : 5.988400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 683.878370 s ] [ CPU TIME: 18453.680840 s ] <<<<< .. + +* Number of selectors 89821 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.065448 1.065447 1.005303 1.014019 + 1.005253 1.005253 1.000000 1.229390 1.229389 + 1.001737 +* Correlation ratio 0.9995763226677354 + +Summary at N_det = 102023 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.55179160 -14.55179138 -14.55178874 -14.41461771 -14.38236972 -14.38236954 -14.38236940 -14.38024528 -14.38024509 -14.38002378 +# Excit. (au) 0.00000000 0.00000023 0.00000286 0.13717389 0.16942188 0.16942206 0.16942221 0.17154632 0.17154651 0.17176782 +# Excit. (eV) 0.00000000 0.00000614 0.00007794 3.73269323 4.61020598 4.61021080 4.61021484 4.66801509 4.66802010 4.67404228 +# PT2 -0.00001621 0.00000003 -0.00001640 0.00000003 -0.00001931 0.00000000 -0.00001555 0.00000003 -0.00001038 0.00000002 -0.00001025 0.00000002 -0.00001048 0.00000000 -0.00002067 0.00000004 -0.00002093 0.00000004 -0.00027641 0.00000011 +# rPT2 -0.00001621 0.00000003 -0.00001640 0.00000003 -0.00001931 0.00000000 -0.00001555 0.00000003 -0.00001038 0.00000002 -0.00001025 0.00000002 -0.00001048 0.00000000 -0.00002067 0.00000004 -0.00002093 0.00000004 -0.00027641 0.00000011 +# +# E+PT2 -14.55180781 0.00000003 -14.55180777 0.00000003 -14.55180805 0.00000000 -14.41463326 0.00000003 -14.38238010 0.00000002 -14.38237980 0.00000002 -14.38237987 0.00000000 -14.38026594 0.00000004 -14.38026602 0.00000004 -14.38030019 0.00000011 +# E+rPT2 -14.55180781 0.00000003 -14.55180777 0.00000003 -14.55180805 0.00000000 -14.41463326 0.00000003 -14.38238010 0.00000002 -14.38237980 0.00000002 -14.38237987 0.00000000 -14.38026594 0.00000004 -14.38026602 0.00000004 -14.38030019 0.00000011 +# Excit. (au) 0.00000000 0.00000004 0.00000004 0.00000004 -0.00000024 0.00000003 0.13717455 0.00000004 0.16942771 0.00000004 0.16942801 0.00000004 0.16942793 0.00000003 0.17154186 0.00000005 0.17154179 0.00000005 0.17150762 0.00000011 +# Excit. (eV) 0.00000000 0.00000121 0.00000098 0.00000121 -0.00000643 0.00000086 3.73271114 0.00000120 4.61036468 0.00000102 4.61037290 0.00000102 4.61037073 0.00000086 4.66789372 0.00000137 4.66789173 0.00000137 4.66696180 0.00000304 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 102023 + N_states = 10 + N_sop = 32657 + + * State 1 + < S^2 > = 2.00000038411894 + E = -14.5517916009216 + Variance = 2.265547987605589E-004 +/- 4.921184011050665E-007 + PT norm = 1.145351645645058E-003 +/- 9.682935994051323E-007 + PT2 = -1.620866211438461E-005 +/- 3.153992626011852E-008 + rPT2 = -1.620864085139692E-005 +/- 3.153988488513897E-008 + E+PT2 = -14.5518078095837 +/- 3.153992626011852E-008 + E+rPT2 = -14.5518078095624 +/- 3.153988488513897E-008 + + * State 2 + < S^2 > = 1.99999993014577 + E = -14.5517913751263 + Variance = 2.299662020161965E-004 +/- 4.941282922533820E-007 + PT norm = 1.149503740766168E-003 +/- 9.649872653719550E-007 + PT2 = -1.639840864186338E-005 +/- 3.155692362394502E-008 + rPT2 = -1.639838697370962E-005 +/- 3.155688192597980E-008 + E+PT2 = -14.5518077735349 +/- 3.155692362394502E-008 + E+rPT2 = -14.5518077735133 +/- 3.155688192597980E-008 + + * State 3 + < S^2 > = 2.00000004184981 + E = -14.5517887367895 + Variance = 2.652016954581650E-004 +/- 0.000000000000000E+000 + PT norm = 1.259931039585786E-003 +/- 0.000000000000000E+000 + PT2 = -1.930924491048980E-005 +/- 0.000000000000000E+000 + rPT2 = -1.930921425853671E-005 +/- 0.000000000000000E+000 + E+PT2 = -14.5518080460344 +/- 0.000000000000000E+000 + E+rPT2 = -14.5518080460037 +/- 0.000000000000000E+000 + + * State 4 + < S^2 > = 2.00000021077600 + E = -14.4146177071833 + Variance = 2.140284367906596E-004 +/- 4.988074511407542E-007 + PT norm = 1.128459022423592E-003 +/- 8.966281103559888E-007 + PT2 = -1.555046031258868E-005 +/- 3.097851892787797E-008 + rPT2 = -1.555044051035038E-005 +/- 3.097847947926991E-008 + E+PT2 = -14.4146332576436 +/- 3.097851892787797E-008 + E+rPT2 = -14.4146332576238 +/- 3.097847947926991E-008 + + * State 5 + < S^2 > = 1.99999907476440 + E = -14.3823697206699 + Variance = 1.475652677267369E-004 +/- 3.235336210595927E-007 + PT norm = 9.076973551011133E-004 +/- 7.369448670476599E-007 + PT2 = -1.037675276106622E-005 +/- 2.022982433747309E-008 + rPT2 = -1.037674421151632E-005 +/- 2.022980766984145E-008 + E+PT2 = -14.3823800974226 +/- 2.022982433747309E-008 + E+rPT2 = -14.3823800974141 +/- 2.022980766984145E-008 + + * State 6 + < S^2 > = 1.99999918663465 + E = -14.3823695437356 + Variance = 1.455966462791223E-004 +/- 3.264992516329737E-007 + PT norm = 9.042435121363711E-004 +/- 7.482771145596895E-007 + PT2 = -1.025142092626266E-005 +/- 2.043676044613520E-008 + rPT2 = -1.025141254413030E-005 +/- 2.043674373590233E-008 + E+PT2 = -14.3823797951566 +/- 2.043676044613520E-008 + E+rPT2 = -14.3823797951482 +/- 2.043674373590233E-008 + + * State 7 + < S^2 > = 1.99999914212332 + E = -14.3823693950827 + Variance = 1.475589009746814E-004 +/- 0.000000000000000E+000 + PT norm = 9.150482182377473E-004 +/- 0.000000000000000E+000 + PT2 = -1.047986741712238E-005 +/- 0.000000000000000E+000 + rPT2 = -1.047985864219796E-005 +/- 0.000000000000000E+000 + E+PT2 = -14.3823798749501 +/- 0.000000000000000E+000 + E+rPT2 = -14.3823798749413 +/- 0.000000000000000E+000 + + * State 8 + < S^2 > = 1.99999991696174 + E = -14.3802452761704 + Variance = 2.852347885866871E-004 +/- 5.763638133095180E-007 + PT norm = 1.303827941550320E-003 +/- 1.132720207191905E-006 + PT2 = -2.066858683959858E-005 +/- 3.906517158324519E-008 + rPT2 = -2.066855170373652E-005 +/- 3.906510517384377E-008 + E+PT2 = -14.3802659447572 +/- 3.906517158324519E-008 + E+rPT2 = -14.3802659447221 +/- 3.906510517384377E-008 + + * State 9 + < S^2 > = 1.99999951863213 + E = -14.3802450918975 + Variance = 2.885949341096943E-004 +/- 5.780807163301036E-007 + PT norm = 1.312159132009822E-003 +/- 1.131413779279451E-006 + PT2 = -2.092601063927827E-005 +/- 3.922892355072577E-008 + rPT2 = -2.092597460973900E-005 +/- 3.922885600798837E-008 + E+PT2 = -14.3802660179082 +/- 3.922892355072577E-008 + E+rPT2 = -14.3802660178721 +/- 3.922885600798837E-008 + + * State 10 + < S^2 > = 1.99999909751371 + E = -14.3800237808378 + Variance = 4.463939916924641E-003 +/- 1.574397041817641E-006 + PT norm = 4.266741050471545E-003 +/- 1.017075367277998E-006 + PT2 = -2.764113244659875E-004 +/- 1.072646489269909E-007 + rPT2 = -2.764062924675440E-004 +/- 1.072626962011123E-007 + E+PT2 = -14.3803001921622 +/- 1.072646489269909E-007 + E+rPT2 = -14.3803001871302 +/- 1.072626962011123E-007 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.257953006790103E-007 6.144205486519951E-006 + Delta E = 2.864132126134677E-006 7.793703531736350E-005 + Delta E = 0.137173893738264 3.73269323134455 + Delta E = 0.169421880251702 4.61020598324526 + Delta E = 0.169422057185955 4.61021079787338 + Delta E = 0.169422205838913 4.61021484292799 + Delta E = 0.171546324751217 4.66801508516400 + Delta E = 0.171546509024070 4.66802009948570 + Delta E = 0.171767820083836 4.67404228251410 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 3.604877264140008E-008 9.809374507774698E-007 + Delta E = -2.364506705293534E-007 -6.434152981877472E-006 + Delta E = 0.137174551940066 3.73271114193483 + Delta E = 0.169427712161055 4.61036467764384 + Delta E = 0.169428014427142 4.61037290272622 + Delta E = 0.169427934633610 4.61037073143276 + Delta E = 0.171541864826491 4.66789372438330 + Delta E = 0.171541791675545 4.66789173384388 + Delta E = 0.171507617421484 4.66696180466171 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 3.604917780378783E-008 9.809484758119069E-007 + Delta E = -2.364412815676316E-007 -6.433897495116010E-006 + Delta E = 0.137174551938605 3.73271114189509 + Delta E = 0.169427712148342 4.61036467729789 + Delta E = 0.169428014414261 4.61037290237571 + Delta E = 0.169427934621122 4.61037073109294 + Delta E = 0.171541864840364 4.66789372476080 + Delta E = 0.171541791690311 4.66789173424569 + Delta E = 0.171507622432220 4.66696194101082 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3757749610716 + Vee = 4.31358205444046 + Vecp = 0.000000000000000E+000 + T = 14.5104013057095 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3757803737278 + Vee = 4.31358263362167 + Vecp = 0.000000000000000E+000 + T = 14.5104063649798 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3757810462172 + Vee = 4.31359033724243 + Vecp = 0.000000000000000E+000 + T = 14.5104019721853 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.5303578730168 + Vee = 3.74040182714115 + Vecp = 0.000000000000000E+000 + T = 14.3753383386924 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3732195336412 + Vee = 3.65167376238100 + Vecp = 0.000000000000000E+000 + T = 14.3391760505903 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3732175432166 + Vee = 3.65167299690489 + Vecp = 0.000000000000000E+000 + T = 14.3391750025761 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3733042429385 + Vee = 3.65173017556043 + Vecp = 0.000000000000000E+000 + T = 14.3392046722954 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9380372537882 + Vee = 4.21912345802448 + Vecp = 0.000000000000000E+000 + T = 14.3386685195934 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9380032090560 + Vee = 4.21912290454945 + Vecp = 0.000000000000000E+000 + T = 14.3386352126090 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9381462376643 + Vee = 4.22026558493772 + Vecp = 0.000000000000000E+000 + T = 14.3378568718888 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0001 -14.55180667 + -0.0003 -14.55180712 + -0.0000 -14.55035457 + -0.0000 -14.54898861 + -0.0455 -14.54990185 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.55180646 0.00000021 0.00000575 + -0.0003 -14.55180735 -0.00000023 -0.00000619 + -0.0040 -14.55181442 -0.00145985 -0.03972451 + -0.0066 -14.55181073 -0.00282211 -0.07679364 + -0.0482 -14.55151259 -0.00161075 -0.04383063 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.55180649 0.00000017 0.00000475 + -0.0003 -14.55180740 -0.00000028 -0.00000754 + -0.0035 -14.55183860 -0.00148404 -0.04038270 + -0.0066 -14.55174198 -0.00275337 -0.07492292 + -0.0482 -14.55140771 -0.00150586 -0.04097652 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.41463248 0.13717419 3.73270132 + -0.0003 -14.41463318 0.13717394 3.73269440 + -0.0019 -14.41466383 0.13569074 3.69233462 + -0.0051 -14.41458951 0.13439910 3.65718726 + -0.0424 -14.41429144 0.13561041 3.69014862 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38237950 0.16942717 4.61034989 + -0.0002 -14.38237990 0.16942722 4.61035139 + -0.0012 -14.38239288 0.16796169 4.57047217 + -0.0042 -14.38235008 0.16663853 4.53446711 + -0.0413 -14.38216476 0.16773709 4.56436057 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38237907 0.16942760 4.61036154 + -0.0002 -14.38238012 0.16942700 4.61034528 + -0.0013 -14.38239706 0.16795750 4.57035824 + -0.0044 -14.38233844 0.16665017 4.53478391 + -0.0418 -14.38213354 0.16776831 4.56520999 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38237927 0.16942740 4.61035626 + -0.0002 -14.38237971 0.16942741 4.61035655 + -0.0013 -14.38240018 0.16795439 4.57027349 + -0.0043 -14.38234045 0.16664816 4.53472931 + -0.0418 -14.38212382 0.16777803 4.56547448 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.38026448 0.17154219 4.66790264 + -0.0029 -14.38026698 0.17154014 4.66784671 + -0.0034 -14.38026614 0.17008843 4.62834364 + -0.0062 -14.38024404 0.16874458 4.59177561 + -0.0515 -14.37998986 0.16991199 4.62354242 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0001 -14.38026456 0.17154211 4.66790040 + -0.0029 -14.38026688 0.17154024 4.66784957 + -0.0034 -14.38026607 0.17008850 4.62834552 + -0.0062 -14.38024464 0.16874398 4.59175924 + -0.0515 -14.37999218 0.16990967 4.62347948 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0409 -14.38025786 0.17154881 4.66808274 + -0.0004 -14.35886891 0.19293820 5.25011799 + -0.0023 -14.35128580 0.19906877 5.41693913 + -0.0059 -14.34691931 0.20206930 5.49858782 + -0.0414 -14.34810403 0.20179782 5.49120050 + =========== =================== =================== =================== + +* Number of unique alpha determinants 33055 +* Number of unique beta determinants 103 + +.. >>>>> [ RES MEM : 3.345963 GB ] [ VIRT MEM : 6.100807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.923676 s ] [ CPU TIME: 20080.250316 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 247989 +* Number of threads for diagonalization 28 +* Memory(Gb) 3.525398612022400 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.3957060357 2.000989 0.138E+00 -14.3749600858 2.000433 0.491E-01 -14.3747577088 2.000440 0.139E+00 -14.3732606857 2.000484 0.129E+00 -14.3681264993 2.000495 0.374E-02 -14.2141802754 2.000019 0.301E+01 -14.2140360955 2.000117 0.311E+01 -14.1968678649 2.000726 0.654E+01 -14.1923487387 2.000015 0.360E+00 -14.0448202231 2.000018 0.327E+01 + 1 -14.5215239015 2.000535 0.247E+01 -14.4942333062 2.000467 0.658E+01 -14.4809147128 2.001103 0.123E+02 -14.4110611110 2.000056 0.146E+00 -14.3810313738 2.000047 0.821E-01 -14.3792659958 2.000035 0.985E-02 -14.3788262023 2.000084 0.109E+01 -14.3767152129 2.000267 0.228E+01 -14.2368863164 2.000025 0.411E+00 -14.2274339654 2.000278 0.628E+01 + 2 -14.5492040696 2.000047 0.643E-03 -14.5470029254 2.000041 0.176E-02 -14.5452740399 2.000086 0.214E-02 -14.4140336546 2.000014 0.220E-03 -14.3821999480 2.000007 0.458E-04 -14.3819883780 2.000016 0.460E-03 -14.3818210484 2.000015 0.763E-02 -14.3801141494 2.000004 0.111E-03 -14.3706238736 2.000298 0.603E-02 -14.3474120046 2.000014 0.378E-01 + 3 -14.5513638300 2.000006 0.141E-03 -14.5509352971 2.000009 0.313E-03 -14.5504898282 2.000015 0.372E-03 -14.4144697113 2.000001 0.643E-04 -14.3823411558 2.000001 0.104E-04 -14.3823244581 2.000002 0.468E-04 -14.3823013726 2.000001 0.613E-04 -14.3802343555 2.000001 0.715E-05 -14.3791030655 2.000027 0.557E-03 -14.3775889756 2.000002 0.703E-03 + 4 -14.5516897338 2.000001 0.162E-04 -14.5516346703 2.000001 0.288E-04 -14.5514029840 2.000003 0.619E-04 -14.4145532435 2.000000 0.166E-04 -14.3823686918 2.000000 0.216E-05 -14.3823645957 2.000000 0.322E-05 -14.3823628661 2.000000 0.377E-05 -14.3802554220 2.000000 0.123E-05 -14.3800281909 2.000003 0.118E-03 -14.3798342431 2.000000 0.171E-03 + 5 -14.5517692719 2.000000 0.550E-05 -14.5517563589 2.000000 0.721E-05 -14.5516451388 2.000001 0.166E-04 -14.4145973447 2.000000 0.577E-05 -14.3823754935 2.000000 0.378E-06 -14.3823738995 2.000000 0.831E-06 -14.3823716148 2.000000 0.661E-06 -14.3802586430 2.000000 0.289E-06 -14.3801929089 2.000001 0.159E-04 -14.3801281785 2.000000 0.273E-04 + 6 -14.5517918005 2.000000 0.160E-05 -14.5517857929 2.000000 0.225E-05 -14.5517313709 2.000000 0.587E-05 -14.4146179352 2.000000 0.201E-05 -14.3823769631 2.000000 0.107E-06 -14.3823760729 2.000000 0.264E-06 -14.3823747977 2.000000 0.232E-06 -14.3802594522 2.000000 0.103E-06 -14.3802362274 2.000000 0.425E-05 -14.3802125897 2.000000 0.696E-05 + 7 -14.5517992019 2.000000 0.478E-06 -14.5517963452 2.000000 0.835E-06 -14.5517651690 2.000000 0.313E-05 -14.4146248311 2.000000 0.806E-06 -14.3823773770 2.000000 0.345E-07 -14.3823768004 2.000000 0.725E-07 -14.3823761182 2.000000 0.124E-06 -14.3802597763 2.000000 0.368E-07 -14.3802491152 2.000000 0.161E-05 -14.3802397644 2.000000 0.357E-05 + 8 -14.5518016016 2.000000 0.181E-06 -14.5518000284 2.000000 0.314E-06 -14.5517822788 2.000000 0.193E-05 -14.4146273805 2.000000 0.298E-06 -14.3823775181 2.000000 0.149E-07 -14.3823770842 2.000000 0.334E-07 -14.3823767223 2.000000 0.650E-07 -14.3802599065 2.000000 0.112E-07 -14.3802548259 2.000000 0.776E-06 -14.3802512060 2.000000 0.133E-05 + 9 -14.5518025279 2.000000 0.887E-07 -14.5518017898 2.000000 0.131E-06 -14.5517937599 2.000000 0.115E-05 -14.4146285722 2.000000 0.133E-06 -14.3823775711 2.000000 0.627E-08 -14.3823772072 2.000000 0.121E-07 -14.3823770851 2.000000 0.357E-07 -14.3802599502 2.000000 0.362E-08 -14.3802574599 2.000000 0.366E-06 -14.3802562111 2.000000 0.510E-06 + 10 -14.5518029593 2.000000 0.300E-07 -14.5518026204 2.000000 0.536E-07 -14.5517999793 2.000000 0.397E-06 -14.4146291150 2.000000 0.737E-07 -14.3823775990 2.000000 0.216E-08 -14.3823772868 2.000000 0.163E-07 -14.3823772669 2.000000 0.616E-08 -14.3802599615 2.000000 0.110E-08 -14.3802587298 2.000000 0.195E-06 -14.3802582644 2.000000 0.284E-06 + 11 -14.5518031269 2.000000 0.119E-07 -14.5518029547 2.000000 0.215E-07 -14.5518022763 2.000000 0.150E-06 -14.4146294169 2.000000 0.300E-07 -14.3823776117 2.000000 0.100E-08 -14.3823773838 2.000000 0.818E-08 -14.3823772996 2.000000 0.273E-08 -14.3802599651 2.000000 0.282E-09 -14.3802595442 2.000000 0.116E-06 -14.3802593749 2.000000 0.139E-06 + 12 -14.5518031849 2.000000 0.387E-08 -14.5518030834 2.000000 0.757E-08 -14.5518029342 2.000000 0.393E-07 -14.4146295463 2.000000 0.110E-07 -14.3823776172 2.000000 0.430E-09 -14.3823774292 2.000000 0.405E-08 -14.3823773149 2.000000 0.111E-08 -14.3802599965 2.000000 0.537E-07 -14.3802599714 2.000000 0.506E-07 -14.3802599630 2.000000 0.195E-07 + 13 -14.5518032123 2.000000 0.303E-08 -14.5518031433 2.000000 0.911E-08 -14.5518031255 2.000000 0.320E-08 -14.4146295913 2.000000 0.395E-08 -14.3823776195 2.000000 0.175E-09 -14.3823774495 2.000000 0.165E-08 -14.3823773205 2.000000 0.411E-09 -14.3802602312 2.000000 0.206E-07 -14.3802601566 2.000000 0.191E-07 -14.3802599662 2.000000 0.320E-10 + 14 -14.5518032401 2.000000 0.397E-08 -14.5518031891 2.000000 0.170E-08 -14.5518031416 2.000000 0.998E-09 -14.4146296063 2.000000 0.141E-08 -14.3823776203 2.000000 0.504E-10 -14.3823774573 2.000000 0.607E-09 -14.3823773223 2.000000 0.120E-09 -14.3802603279 2.000000 0.707E-08 -14.3802602225 2.000000 0.638E-08 -14.3802599664 2.000000 0.775E-11 + 1 -14.5518032034 1.999999 0.152E-08 -14.5518032487 2.000000 0.126E-08 -14.5518031464 2.000000 0.497E-09 -14.4146296103 2.000001 0.693E-09 -14.3823776205 1.999999 0.242E-10 -14.3823774597 2.000001 0.451E-09 -14.3823773227 2.000001 0.812E-10 -14.3802603489 2.000000 0.309E-08 -14.3802602389 2.000000 0.310E-08 -14.3802599664 2.000000 0.350E-11 + 2 -14.5518032276 1.999999 0.120E-08 -14.5518032426 2.000000 0.423E-09 -14.5518031498 2.000000 0.238E-09 -14.4146296127 2.000001 0.189E-08 -14.3823776206 1.999999 0.611E-10 -14.3823774614 2.000001 0.250E-08 -14.3823773229 2.000001 0.305E-09 -14.3802603597 2.000000 0.181E-08 -14.3802602475 2.000000 0.284E-08 -14.3802599664 2.000000 0.751E-11 + 3 -14.5518032407 1.999999 0.830E-09 -14.5518032386 2.000000 0.193E-09 -14.5518031515 2.000000 0.157E-09 -14.4146296137 2.000001 0.175E-08 -14.3823776206 1.999999 0.252E-09 -14.3823774623 2.000001 0.117E-08 -14.3823773230 2.000001 0.456E-09 -14.3802603644 2.000000 0.150E-08 -14.3802602509 2.000000 0.717E-08 -14.3802599664 2.000000 0.206E-10 + 4 -14.5518032460 1.999999 0.367E-09 -14.5518032371 2.000000 0.830E-10 -14.5518031523 2.000000 0.709E-10 -14.4146296141 2.000001 0.107E-09 -14.3823776207 1.999999 0.401E-10 -14.3823774628 2.000001 0.309E-09 -14.3823773231 2.000001 0.537E-10 -14.3802603662 2.000000 0.406E-09 -14.3802602520 2.000000 0.106E-08 -14.3802599664 2.000000 0.173E-10 + 5 -14.5518032480 1.999999 0.120E-09 -14.5518032366 2.000000 0.250E-10 -14.5518031526 2.000000 0.329E-10 -14.4146296143 2.000001 0.290E-10 -14.3823776207 1.999999 0.330E-11 -14.3823774631 2.000001 0.499E-10 -14.3823773231 2.000001 0.753E-11 -14.3802603670 2.000000 0.133E-09 -14.3802602525 2.000000 0.166E-09 -14.3802599664 2.000000 0.814E-12 + 6 -14.5518032488 1.999999 0.461E-10 -14.5518032363 2.000000 0.921E-11 -14.5518031528 2.000000 0.128E-10 -14.4146296144 2.000001 0.882E-11 -14.3823776207 1.999999 0.524E-12 -14.3823774632 2.000001 0.173E-10 -14.3823773231 2.000001 0.255E-11 -14.3802603673 2.000000 0.597E-10 -14.3802602528 2.000000 0.481E-10 -14.3802599664 2.000000 0.959E-13 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.825214 GB ] [ VIRT MEM : 9.548679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2079.787080 s ] [ CPU TIME: 56884.415308 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.865871 GB ] [ VIRT MEM : 6.589062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2079.796638 s ] [ CPU TIME: 56884.682923 s ] <<<<< .. + +* Energy of state 1 -14.55180324881234 +* S^2 of state 1 1.999999496640275 +* Energy of state 2 -14.55180323634162 +* S^2 of state 2 2.000000383143366 +* Energy of state 3 -14.55180315277798 +* S^2 of state 3 2.000000063519462 +* Energy of state 4 -14.41462961435875 +* S^2 of state 4 2.000000851731002 +* Energy of state 5 -14.38237762066337 +* S^2 of state 5 1.999998973264763 +* Energy of state 6 -14.38237746318946 +* S^2 of state 6 2.000000568709297 +* Energy of state 7 -14.38237732314548 +* S^2 of state 7 2.000000570343186 +* Energy of state 8 -14.38026036734543 +* S^2 of state 8 1.999999729220987 +* Energy of state 9 -14.38026025279068 +* S^2 of state 9 2.000000254487814 +* Energy of state 10 -14.38025996643844 +* S^2 of state 10 1.999999916063841 +* Saved determinants 247989 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.424870 GB ] [ VIRT MEM : 6.148460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2084.569428 s ] [ CPU TIME: 56917.932200 s ] <<<<< .. + +* Number of generators 215174 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.174837 1.176520 1.007601 1.014047 + 1.001053 1.000000 1.001053 1.004387 1.004388 + 1.002284 + +.. >>>>> [ RES MEM : 3.372421 GB ] [ VIRT MEM : 6.097393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2084.697459 s ] [ CPU TIME: 56921.503757 s ] <<<<< .. + +* Number of selectors 215174 +* pt2_n_tasks_max 12 +* PT2 Energy denominator -14.55180324881234 +* PT2 Energy denominator -14.55180323634162 +* PT2 Energy denominator -14.55180315277798 +* PT2 Energy denominator -14.41462961435875 +* PT2 Energy denominator -14.38237762066337 +* PT2 Energy denominator -14.38237746318946 +* PT2 Energy denominator -14.38237732314548 +* PT2 Energy denominator -14.38026036734543 +* PT2 Energy denominator -14.38026025279068 +* PT2 Energy denominator -14.38025996643844 + +.. >>>>> [ RES MEM : 3.994125 GB ] [ VIRT MEM : 6.727486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2085.097802 s ] [ CPU TIME: 56929.785921 s ] <<<<< .. + +* Number of generators 89540 +* Number of comb teeth 4 + +.. >>>>> [ RES MEM : 3.994125 GB ] [ VIRT MEM : 6.727486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2085.149710 s ] [ CPU TIME: 56931.233374 s ] <<<<< .. + +* Number of selectors 89540 +* pt2_n_tasks_max 9 +* Number of tasks 89718 +* Number of fragmented tasks 29 +* Number of threads for PT2 28 +* Memory (Gb) 1.071645937114954 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.551806 0.706E-06 0.000042 0.110E-04 0.000000 0.520E-07 4.1517 + 7 -14.551806 0.288E-06 0.000041 0.389E-05 0.000000 0.259E-07 5.1553 + 18 -14.551806 0.227E-06 0.000041 0.360E-05 0.000000 0.159E-07 6.4859 + 41 -14.551806 0.130E-06 0.000041 0.203E-05 0.000000 0.924E-08 7.6071 + 69 -14.551806 0.133E-06 0.000045 0.220E-05 0.000000 0.865E-08 8.8398 + 111 -14.551806 0.100E-06 0.000045 0.161E-05 0.000000 0.687E-08 9.8479 + 165 -14.551807 0.135E-06 0.000050 0.257E-05 0.000000 0.788E-08 11.1499 + 252 -14.551807 0.103E-06 0.000050 0.190E-05 0.000000 0.621E-08 12.3685 + 299 -14.551807 0.947E-07 0.000049 0.171E-05 0.000000 0.579E-08 13.3736 + 377 -14.551806 0.802E-07 0.000048 0.143E-05 0.000000 0.496E-08 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0.000060 0.161E-06 0.000000 0.682E-09 85.5936 + 50347 -14.380264 0.00 0.000060 0.00 0.000000 0.00 86.4813 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 4.104256 GB ] [ VIRT MEM : 6.894341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3025.486850 s ] [ CPU TIME: 82729.884561 s ] <<<<< .. + +* Number of generators 51175 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 4.104256 GB ] [ VIRT MEM : 6.894341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3025.528515 s ] [ CPU TIME: 82731.045154 s ] <<<<< .. + +* Number of selectors 51175 +* pt2_n_tasks_max 6 +* Number of tasks 51248 +* Number of fragmented tasks 37 +* Number of threads for PT2 28 +* Memory (Gb) 1.033447475172579 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.380265 0.955E-06 0.000063 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0.600E-08 11.3762 + 1116 -14.380265 0.822E-07 0.000066 0.145E-05 0.000000 0.497E-08 12.8340 + 1567 -14.380265 0.702E-07 0.000066 0.125E-05 0.000000 0.421E-08 13.8896 + 1920 -14.380264 0.621E-07 0.000066 0.110E-05 0.000000 0.373E-08 14.9862 + 2242 -14.380264 0.548E-07 0.000065 0.965E-06 0.000000 0.332E-08 16.0583 + 2732 -14.380265 0.549E-07 0.000066 0.984E-06 0.000000 0.327E-08 17.0810 + 3136 -14.380265 0.517E-07 0.000067 0.928E-06 0.000000 0.306E-08 18.1078 + 3620 -14.380264 0.475E-07 0.000066 0.855E-06 0.000000 0.280E-08 19.1439 + 4064 -14.380265 0.450E-07 0.000066 0.812E-06 0.000000 0.265E-08 20.1521 + 4438 -14.380265 0.446E-07 0.000067 0.811E-06 0.000000 0.261E-08 21.1605 + 4985 -14.380265 0.435E-07 0.000068 0.794E-06 0.000000 0.252E-08 22.2120 + 5638 -14.380265 0.404E-07 0.000067 0.734E-06 0.000000 0.236E-08 23.3629 + 6301 -14.380265 0.371E-07 0.000067 0.672E-06 0.000000 0.218E-08 24.3896 + 6972 -14.380265 0.344E-07 0.000067 0.622E-06 0.000000 0.203E-08 25.3961 + 7593 -14.380264 0.321E-07 0.000066 0.579E-06 0.000000 0.190E-08 26.5425 + 8300 -14.380265 0.312E-07 0.000066 0.563E-06 0.000000 0.184E-08 27.5544 + 8944 -14.380265 0.308E-07 0.000067 0.558E-06 0.000000 0.181E-08 28.5583 + 9545 -14.380265 0.293E-07 0.000066 0.529E-06 0.000000 0.172E-08 29.5886 + 10334 -14.380264 0.276E-07 0.000066 0.498E-06 0.000000 0.163E-08 30.5979 + 11041 -14.380264 0.263E-07 0.000066 0.472E-06 0.000000 0.157E-08 31.7426 + 11871 -14.380264 0.254E-07 0.000066 0.455E-06 0.000000 0.151E-08 32.7690 + 12591 -14.380264 0.245E-07 0.000066 0.438E-06 0.000000 0.146E-08 33.7893 + 13376 -14.380265 0.245E-07 0.000066 0.441E-06 0.000000 0.145E-08 34.8848 + 14197 -14.380265 0.237E-07 0.000066 0.427E-06 0.000000 0.140E-08 35.9381 + 14966 -14.380265 0.230E-07 0.000066 0.415E-06 0.000000 0.136E-08 36.9609 + 15880 -14.380264 0.220E-07 0.000066 0.395E-06 0.000000 0.131E-08 37.9621 + 16630 -14.380264 0.217E-07 0.000066 0.392E-06 0.000000 0.129E-08 38.9688 + 17505 -14.380264 0.212E-07 0.000066 0.381E-06 0.000000 0.125E-08 39.9708 + 18321 -14.380264 0.206E-07 0.000066 0.371E-06 0.000000 0.122E-08 40.9953 + 19140 -14.380265 0.203E-07 0.000066 0.364E-06 0.000000 0.120E-08 42.0030 + 19979 -14.380265 0.197E-07 0.000066 0.354E-06 0.000000 0.117E-08 43.0047 + 20836 -14.380265 0.193E-07 0.000066 0.347E-06 0.000000 0.115E-08 44.0059 + 21624 -14.380265 0.190E-07 0.000066 0.342E-06 0.000000 0.113E-08 45.0061 + 22446 -14.380265 0.187E-07 0.000066 0.337E-06 0.000000 0.111E-08 46.0251 + 23318 -14.380265 0.184E-07 0.000066 0.330E-06 0.000000 0.109E-08 47.0381 + 24180 -14.380265 0.181E-07 0.000066 0.325E-06 0.000000 0.107E-08 48.0495 + 25040 -14.380265 0.177E-07 0.000066 0.319E-06 0.000000 0.105E-08 49.0671 + 25926 -14.380265 0.173E-07 0.000066 0.311E-06 0.000000 0.103E-08 50.0854 + 26773 -14.380265 0.169E-07 0.000066 0.304E-06 0.000000 0.101E-08 51.0901 + 27639 -14.380264 0.166E-07 0.000066 0.298E-06 0.000000 0.989E-09 52.0950 + 28516 -14.380265 0.164E-07 0.000066 0.293E-06 0.000000 0.975E-09 53.0987 + 29397 -14.380264 0.161E-07 0.000066 0.288E-06 0.000000 0.958E-09 54.1011 + 30284 -14.380264 0.159E-07 0.000066 0.285E-06 0.000000 0.946E-09 55.1308 + 31188 -14.380264 0.156E-07 0.000066 0.280E-06 0.000000 0.931E-09 56.1317 + 32042 -14.380264 0.155E-07 0.000066 0.278E-06 0.000000 0.923E-09 57.1325 + 32940 -14.380264 0.152E-07 0.000066 0.272E-06 0.000000 0.906E-09 58.1490 + 33827 -14.380264 0.150E-07 0.000066 0.269E-06 0.000000 0.897E-09 59.1522 + 34712 -14.380264 0.147E-07 0.000066 0.263E-06 0.000000 0.881E-09 60.1584 + 35622 -14.380264 0.145E-07 0.000066 0.258E-06 0.000000 0.867E-09 61.1585 + 36507 -14.380264 0.144E-07 0.000066 0.257E-06 0.000000 0.859E-09 62.1587 + 37409 -14.380264 0.142E-07 0.000066 0.253E-06 0.000000 0.847E-09 63.1658 + 38314 -14.380264 0.140E-07 0.000066 0.249E-06 0.000000 0.835E-09 64.1658 + 39219 -14.380264 0.138E-07 0.000066 0.247E-06 0.000000 0.827E-09 65.1661 + 40121 -14.380264 0.137E-07 0.000066 0.246E-06 0.000000 0.821E-09 66.1662 + 41004 -14.380264 0.136E-07 0.000066 0.243E-06 0.000000 0.812E-09 67.1662 + 41928 -14.380264 0.134E-07 0.000066 0.240E-06 0.000000 0.802E-09 68.1709 + 42858 -14.380264 0.133E-07 0.000066 0.238E-06 0.000000 0.794E-09 69.1843 + 43383 -14.380264 0.00 0.000066 0.00 0.000000 0.00 69.7499 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.472286255561676E-007 -1.656334759473781E-009 3.058714935532027E-010 + 2.634674600386221E-011 3.178126227011113E-008 -1.271311553511324E-009 + -2.353732733314208E-008 -3.082962170561603E-010 1.168491069822774E-009 + -1.511990395809442E-010 + -1.656334759473781E-009 2.455633747626212E-007 -4.665527233729304E-010 + 1.056099297815573E-010 2.301278345497637E-008 1.962450434137960E-009 + 3.137373771111171E-008 4.087040567420472E-012 3.860989625880275E-011 + 4.863950558856074E-011 + 3.058714935532027E-010 -4.665527233729304E-010 2.584336522108732E-007 + 2.695372469133164E-012 5.462312204521065E-011 -4.536003376921042E-008 + 1.939417867413083E-009 -2.379358699508659E-011 2.766056332085284E-011 + -4.342011244343799E-013 + 2.634674600386221E-011 1.056099297815573E-010 2.695372469133164E-012 + 1.845110360096417E-007 5.000739625106264E-011 -6.669396933914648E-011 + 1.281282316899382E-011 6.118159831622174E-010 4.420028095506371E-012 + -5.658981112115532E-010 + 3.178126227011113E-008 2.301278345497637E-008 5.462312204521065E-011 + 5.000739625106264E-011 1.233705738449561E-007 1.200068721712535E-011 + -7.195888662478870E-010 -1.639517749904425E-011 -2.198254662409395E-011 + 7.080255525962232E-012 + -1.271311553511324E-009 1.962450434137960E-009 -4.536003376921042E-008 + -6.669396933914648E-011 1.200068721712535E-011 1.227536987417335E-007 + -8.714772766403313E-012 -5.741177758482309E-011 -2.754939301846873E-011 + -4.717634344339440E-012 + -2.353732733314208E-008 3.137373771111171E-008 1.939417867413083E-009 + 1.281282316899382E-011 -7.195888662478870E-010 -8.714772766403313E-012 + 1.231540593581588E-007 -6.044327038262945E-012 -4.982171302454070E-011 + -1.972125673166229E-010 + -3.082962170561603E-010 4.087040567420472E-012 -2.379358699508659E-011 + 6.118159831622174E-010 -1.639517749904425E-011 -5.741177758482309E-011 + -6.044327038262945E-012 3.065739585995607E-007 4.434982466759031E-010 + -1.298245222965909E-009 + 1.168491069822774E-009 3.860989625880275E-011 2.766056332085284E-011 + 4.420028095506371E-012 -2.198254662409395E-011 -2.754939301846873E-011 + -4.982171302454070E-011 4.434982466759031E-010 3.113264826037651E-007 + -1.870388128825948E-011 + -1.511990395809442E-010 4.863950558856074E-011 -4.342011244343799E-013 + -5.658981112115532E-010 7.080255525962232E-012 -4.717634344339440E-012 + -1.972125673166229E-010 -1.298245222965909E-009 -1.870388128825948E-011 + 3.389764380532680E-007 + ------- + +.. >>>>> [ RES MEM : 3.877800 GB ] [ VIRT MEM : 6.434669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3190.636144 s ] [ CPU TIME: 87262.034646 s ] <<<<< .. + +* Number of generators 215174 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.174837 1.176520 1.007601 1.014047 + 1.001053 1.000000 1.001053 1.004387 1.004388 + 1.002284 + +.. >>>>> [ RES MEM : 3.877800 GB ] [ VIRT MEM : 6.434669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3190.651503 s ] [ CPU TIME: 87262.464487 s ] <<<<< .. + +* Number of selectors 215174 +* pt2_n_tasks_max 12 + Using 1/c_max^2 weight in selection + # Total weight 1.174837 1.176520 1.007601 1.014047 + 1.001053 1.000000 1.001053 1.004387 1.004388 + 1.002284 +* Correlation ratio 0.9999120643613822 + +Summary at N_det = 247989 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.55180325 -14.55180324 -14.55180315 -14.41462961 -14.38237762 -14.38237746 -14.38237732 -14.38026037 -14.38026025 -14.38025997 +# Excit. (au) 0.00000000 0.00000001 0.00000010 0.13717363 0.16942563 0.16942579 0.16942593 0.17154288 0.17154300 0.17154328 +# Excit. (eV) 0.00000000 0.00000034 0.00000261 3.73268618 4.61030797 4.61031225 4.61031606 4.66792139 4.66792451 4.66793230 +# PT2 -0.00000336 0.00000001 -0.00000334 0.00000001 -0.00000342 0.00000000 -0.00000252 0.00000000 -0.00000170 0.00000000 -0.00000169 0.00000000 -0.00000169 0.00000000 -0.00000408 0.00000000 -0.00000414 0.00000000 -0.00000451 0.00000000 +# rPT2 -0.00000336 0.00000001 -0.00000334 0.00000001 -0.00000342 0.00000000 -0.00000252 0.00000000 -0.00000170 0.00000000 -0.00000169 0.00000000 -0.00000169 0.00000000 -0.00000408 0.00000000 -0.00000414 0.00000000 -0.00000451 0.00000000 +# +# E+PT2 -14.55180661 0.00000001 -14.55180657 0.00000001 -14.55180658 0.00000000 -14.41463214 0.00000000 -14.38237932 0.00000000 -14.38237916 0.00000000 -14.38237901 0.00000000 -14.38026445 0.00000000 -14.38026439 0.00000000 -14.38026448 0.00000000 +# E+rPT2 -14.55180661 0.00000001 -14.55180657 0.00000001 -14.55180658 0.00000000 -14.41463214 0.00000000 -14.38237932 0.00000000 -14.38237916 0.00000000 -14.38237901 0.00000000 -14.38026445 0.00000000 -14.38026439 0.00000000 -14.38026448 0.00000000 +# Excit. (au) 0.00000000 0.00000001 0.00000004 0.00000001 0.00000004 0.00000001 0.13717448 0.00000001 0.16942729 0.00000001 0.16942746 0.00000001 0.16942760 0.00000001 0.17154216 0.00000001 0.17154222 0.00000001 0.17154213 0.00000001 +# Excit. (eV) 0.00000000 0.00000026 0.00000106 0.00000026 0.00000101 0.00000018 3.73270908 0.00000018 4.61035331 0.00000018 4.61035771 0.00000018 4.61036161 0.00000018 4.66790179 0.00000018 4.66790343 0.00000018 4.66790105 0.00000018 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 247989 + N_states = 10 + N_sop = 75447 + + * State 1 + < S^2 > = 1.99999949664027 + E = -14.5518032488123 + Variance = 5.038760534554126E-005 +/- 1.165835374242447E-007 + PT norm = 4.972209021714268E-004 +/- 4.211982648869047E-007 + PT2 = -3.364052885077555E-006 +/- 6.719468410242423E-009 + rPT2 = -3.364052053387589E-006 +/- 6.719466748997894E-009 + E+PT2 = -14.5518066128652 +/- 6.719468410242423E-009 + E+rPT2 = -14.5518066128644 +/- 6.719466748997894E-009 + + * State 2 + < S^2 > = 2.00000038314337 + E = -14.5518032363416 + Variance = 4.996995458158217E-005 +/- 1.159199096876340E-007 + PT norm = 4.955435144996060E-004 +/- 4.165839786232240E-007 + PT2 = -3.337446464110966E-006 +/- 6.657200739309954E-009 + rPT2 = -3.337445644556551E-006 +/- 6.657199104545675E-009 + E+PT2 = -14.5518065737881 +/- 6.657200739309954E-009 + E+rPT2 = -14.5518065737873 +/- 6.657199104545675E-009 + + * State 3 + < S^2 > = 2.00000006351946 + E = -14.5518031527780 + Variance = 5.008800568284251E-005 +/- 0.000000000000000E+000 + PT norm = 5.083637007211207E-004 +/- 0.000000000000000E+000 + PT2 = -3.422919009954395E-006 +/- 0.000000000000000E+000 + rPT2 = -3.422918125357162E-006 +/- 0.000000000000000E+000 + E+PT2 = -14.5518065756970 +/- 0.000000000000000E+000 + E+rPT2 = -14.5518065756961 +/- 0.000000000000000E+000 + + * State 4 + < S^2 > = 2.00000085173100 + E = -14.4146296143587 + Variance = 3.770389164634758E-005 +/- 0.000000000000000E+000 + PT norm = 4.295474781786545E-004 +/- 0.000000000000000E+000 + PT2 = -2.522321909115277E-006 +/- 0.000000000000000E+000 + rPT2 = -2.522321443719134E-006 +/- 0.000000000000000E+000 + E+PT2 = -14.4146321366807 +/- 0.000000000000000E+000 + E+rPT2 = -14.4146321366802 +/- 0.000000000000000E+000 + + * State 5 + < S^2 > = 1.99999897326476 + E = -14.3823776206634 + Variance = 2.562101396182280E-005 +/- 0.000000000000000E+000 + PT norm = 3.512414751206868E-004 +/- 0.000000000000000E+000 + PT2 = -1.697773216791099E-006 +/- 0.000000000000000E+000 + rPT2 = -1.697773007335869E-006 +/- 0.000000000000000E+000 + E+PT2 = -14.3823793184366 +/- 0.000000000000000E+000 + E+rPT2 = -14.3823793184364 +/- 0.000000000000000E+000 + + * State 6 + < S^2 > = 2.00000056870930 + E = -14.3823774631895 + Variance = 2.553947735052000E-005 +/- 0.000000000000000E+000 + PT norm = 3.503622393205831E-004 +/- 0.000000000000000E+000 + PT2 = -1.693489336901388E-006 +/- 0.000000000000000E+000 + rPT2 = -1.693489129019334E-006 +/- 0.000000000000000E+000 + E+PT2 = -14.3823791566788 +/- 0.000000000000000E+000 + E+rPT2 = -14.3823791566786 +/- 0.000000000000000E+000 + + * State 7 + < S^2 > = 2.00000057034319 + E = -14.3823773231455 + Variance = 2.548619339203733E-005 +/- 0.000000000000000E+000 + PT norm = 3.509331266183898E-004 +/- 0.000000000000000E+000 + PT2 = -1.690234006729296E-006 +/- 0.000000000000000E+000 + rPT2 = -1.690233798570143E-006 +/- 0.000000000000000E+000 + E+PT2 = -14.3823790133795 +/- 0.000000000000000E+000 + E+rPT2 = -14.3823790133793 +/- 0.000000000000000E+000 + + * State 8 + < S^2 > = 1.99999972922099 + E = -14.3802603673454 + Variance = 5.969375447812427E-005 +/- 0.000000000000000E+000 + PT norm = 5.536912123192499E-004 +/- 0.000000000000000E+000 + PT2 = -4.084421316663533E-006 +/- 0.000000000000000E+000 + rPT2 = -4.084420064486705E-006 +/- 0.000000000000000E+000 + E+PT2 = -14.3802644517668 +/- 0.000000000000000E+000 + E+rPT2 = -14.3802644517655 +/- 0.000000000000000E+000 + + * State 9 + < S^2 > = 2.00000025448781 + E = -14.3802602527907 + Variance = 6.030072105346800E-005 +/- 0.000000000000000E+000 + PT norm = 5.579663812486959E-004 +/- 0.000000000000000E+000 + PT2 = -4.138740191561574E-006 +/- 0.000000000000000E+000 + rPT2 = -4.138738903062549E-006 +/- 0.000000000000000E+000 + E+PT2 = -14.3802643915309 +/- 0.000000000000000E+000 + E+rPT2 = -14.3802643915296 +/- 0.000000000000000E+000 + + * State 10 + < S^2 > = 1.99999991606384 + E = -14.3802599664384 + Variance = 6.579428531393090E-005 +/- 0.000000000000000E+000 + PT norm = 5.822168307883825E-004 +/- 0.000000000000000E+000 + PT2 = -4.512431223707702E-006 +/- 0.000000000000000E+000 + rPT2 = -4.512429694100358E-006 +/- 0.000000000000000E+000 + E+PT2 = -14.3802644788697 +/- 0.000000000000000E+000 + E+rPT2 = -14.3802644788681 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.247071956811396E-008 3.393456965704703E-007 + Delta E = 9.603436446070646E-008 2.613229182536216E-006 + Delta E = 0.137173634453596 3.73268617584660 + Delta E = 0.169425628148973 4.61030796876447 + Delta E = 0.169425785622881 4.61031225384943 + Delta E = 0.169425925666863 4.61031606464176 + Delta E = 0.171542881466909 4.66792138858894 + Delta E = 0.171542996021662 4.66792450578377 + Delta E = 0.171543282373902 4.66793229782814 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 3.907714060355487E-008 1.063343572571493E-006 + Delta E = 3.716823965271843E-008 1.011399711649313E-006 + Delta E = 0.137174476184572 3.73270908052205 + Delta E = 0.169427294428642 4.61035331056144 + Delta E = 0.169427456186429 4.61035771221676 + Delta E = 0.169427599485741 4.61036161159117 + Delta E = 0.171542161098477 4.66790178635782 + Delta E = 0.171542221334356 4.66790342546020 + Delta E = 0.171542133995563 4.66790104884968 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 3.907712882296939E-008 1.063343252005309E-006 + Delta E = 3.716829291495017E-008 1.011401160989027E-006 + Delta E = 0.137174476184206 3.73270908051209 + Delta E = 0.169427294428020 4.61035331054452 + Delta E = 0.169427456185806 4.61035771219979 + Delta E = 0.169427599485118 4.61036161157421 + Delta E = 0.171542161098898 4.66790178636927 + Delta E = 0.171542221334813 4.66790342547264 + Delta E = 0.171542133996262 4.66790104886868 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3757946860598 + Vee = 4.31355777374823 + Vecp = 0.000000000000000E+000 + T = 14.5104336634993 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3757866500547 + Vee = 4.31355418829303 + Vecp = 0.000000000000000E+000 + T = 14.5104292254201 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3757811917999 + Vee = 4.31355199064514 + Vecp = 0.000000000000000E+000 + T = 14.5104260483767 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.5303377641271 + Vee = 3.74036558154202 + Vecp = 0.000000000000000E+000 + T = 14.3753425682263 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3732439502551 + Vee = 3.65166965737039 + Vecp = 0.000000000000000E+000 + T = 14.3391966722213 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3732581917893 + Vee = 3.65167801345845 + Vecp = 0.000000000000000E+000 + T = 14.3392027151414 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3732415294992 + Vee = 3.65166819603122 + Vecp = 0.000000000000000E+000 + T = 14.3391960103225 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9380529767779 + Vee = 4.21907752691690 + Vecp = 0.000000000000000E+000 + T = 14.3387150825156 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9380521067497 + Vee = 4.21907519651445 + Vecp = 0.000000000000000E+000 + T = 14.3387166574446 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9380501598488 + Vee = 4.21907421249207 + Vecp = 0.000000000000000E+000 + T = 14.3387159809183 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0000 -14.55180630 + -0.0001 -14.55180648 + -0.0003 -14.55180682 + -0.0000 -14.55078679 + -0.0000 -14.54965295 + -0.0455 -14.55022004 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.55180627 0.00000003 0.00000088 + -0.0001 -14.55180636 0.00000012 0.00000321 + -0.0003 -14.55180695 -0.00000013 -0.00000342 + -0.0040 -14.55181235 -0.00102557 -0.02790713 + -0.0066 -14.55180967 -0.00215672 -0.05868731 + -0.0482 -14.55156568 -0.00134563 -0.03661656 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.55180626 0.00000004 0.00000110 + -0.0001 -14.55180636 0.00000011 0.00000311 + -0.0003 -14.55180698 -0.00000015 -0.00000418 + -0.0035 -14.55183025 -0.00104347 -0.02839417 + -0.0066 -14.55175804 -0.00210508 -0.05728220 + -0.0482 -14.55147944 -0.00125940 -0.03427003 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.41463192 0.13717438 3.73270646 + -0.0001 -14.41463216 0.13717431 3.73270464 + -0.0003 -14.41463273 0.13717409 3.73269870 + -0.0019 -14.41465527 0.13613152 3.70432869 + -0.0051 -14.41459978 0.13505317 3.67498542 + -0.0424 -14.41435172 0.13586832 3.69716673 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38237917 0.16942713 4.61034893 + -0.0000 -14.38237932 0.16942716 4.61034971 + -0.0002 -14.38237962 0.16942720 4.61035080 + -0.0012 -14.38238924 0.16839754 4.58233235 + -0.0042 -14.38235681 0.16729614 4.55236162 + -0.0413 -14.38220220 0.16801784 4.57200014 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38237903 0.16942727 4.61035262 + -0.0000 -14.38237905 0.16942743 4.61035695 + -0.0002 -14.38237969 0.16942713 4.61034880 + -0.0013 -14.38239228 0.16839451 4.58224978 + -0.0044 -14.38234785 0.16730511 4.55260565 + -0.0418 -14.38217648 0.16804357 4.57270013 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38237885 0.16942745 4.61035759 + -0.0000 -14.38237904 0.16942744 4.61035728 + -0.0002 -14.38237939 0.16942743 4.61035700 + -0.0013 -14.38239444 0.16839234 4.58219084 + -0.0043 -14.38234939 0.16730357 4.55256373 + -0.0418 -14.38216843 0.16805161 4.57291900 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38026408 0.17154222 4.66790326 + -0.0001 -14.38026428 0.17154219 4.66790271 + -0.0029 -14.38026607 0.17154075 4.66786351 + -0.0034 -14.38026551 0.17052127 4.64012194 + -0.0062 -14.38025019 0.16940276 4.60968579 + -0.0515 -14.38003981 0.17018023 4.63084176 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38026399 0.17154231 4.66790581 + -0.0001 -14.38026428 0.17154220 4.66790285 + -0.0029 -14.38026597 0.17154085 4.66786604 + -0.0034 -14.38026545 0.17052134 4.64012382 + -0.0062 -14.38025059 0.16940236 4.60967494 + -0.0515 -14.38004170 0.17017835 4.63079049 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0003 -14.38026389 0.17154241 4.66790865 + -0.0409 -14.38026084 0.17154563 4.66799630 + -0.0004 -14.36607613 0.18573069 5.05399142 + -0.0023 -14.35880761 0.19197917 5.22402136 + -0.0059 -14.35424532 0.19540763 5.31731460 + -0.0414 -14.35513814 0.19508190 5.30845106 + =========== =================== =================== =================== + +* Number of unique alpha determinants 57459 +* Number of unique beta determinants 103 + +.. >>>>> [ RES MEM : 4.196987 GB ] [ VIRT MEM : 6.777344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3470.254528 s ] [ CPU TIME: 94795.357853 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 10 +* Number of states in diagonalization 40 +* Number of determinants 573277 +* Number of threads for diagonalization 28 +* Memory(Gb) 8.109829202294350 + +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + 0 -14.5342191504 2.001003 0.863E-01 -14.5338740142 2.000528 0.633E-01 -14.4096111438 2.000247 0.586E-02 -14.3773979146 2.000201 0.875E-02 -14.3762102128 2.000272 0.669E-01 -14.3753397151 2.000267 0.136E+00 -14.3665792409 2.000498 0.127E-01 -14.2159575697 2.000021 0.808E+00 -14.2156135568 2.000024 0.228E+01 -14.1916018680 2.000053 0.392E+00 + 1 -14.5500331090 2.000023 0.532E-02 -14.5484401456 2.000112 0.676E-02 -14.5211516738 2.000661 0.297E+01 -14.4140660187 2.000019 0.374E-03 -14.3819116411 2.000012 0.394E-02 -14.3810237895 2.000034 0.443E-01 -14.3796261477 2.000067 0.296E+00 -14.3788027035 2.000036 0.115E-02 -14.2558585691 2.000004 0.161E+00 -14.2373986174 2.000008 0.272E+00 + 2 -14.5515189694 2.000004 0.734E-04 -14.5512120931 2.000014 0.102E-03 -14.5473065521 2.000226 0.634E-02 -14.4145221996 2.000004 0.671E-04 -14.3823155268 2.000001 0.210E-03 -14.3820886290 2.000007 0.754E-02 -14.3819648436 2.000010 0.545E-02 -14.3799953682 2.000007 0.151E-03 -14.3670236504 2.000331 0.600E-02 -14.3407863182 2.000035 0.266E-01 + 3 -14.5517476375 2.000000 0.999E-05 -14.5516237253 2.000001 0.340E-04 -14.5511978686 2.000022 0.115E-03 -14.4146113243 2.000000 0.662E-05 -14.3823674386 2.000000 0.659E-05 -14.3822847147 2.000001 0.391E-03 -14.3822489535 2.000001 0.255E-03 -14.3802140037 2.000001 0.275E-04 -14.3786103038 2.000022 0.642E-03 -14.3764004257 2.000002 0.844E-02 + 4 -14.5517876373 2.000000 0.275E-05 -14.5517223118 2.000001 0.127E-04 -14.5516394110 2.000002 0.260E-04 -14.4146259739 2.000000 0.155E-05 -14.3823757153 2.000000 0.700E-06 -14.3823373259 2.000000 0.178E-04 -14.3823239338 2.000000 0.129E-04 -14.3802473484 2.000000 0.618E-05 -14.3799298826 2.000003 0.107E-03 -14.3796594707 2.000000 0.627E-03 + 5 -14.5517983874 2.000000 0.117E-05 -14.5517679683 2.000000 0.399E-05 -14.5517322583 2.000000 0.851E-05 -14.4146298037 2.000000 0.438E-06 -14.3823776436 2.000000 0.218E-06 -14.3823604467 2.000000 0.380E-05 -14.3823556706 2.000000 0.287E-05 -14.3802572509 2.000000 0.131E-05 -14.3801731692 2.000000 0.182E-04 -14.3801538936 2.000000 0.715E-04 + 6 -14.5518028522 2.000000 0.405E-06 -14.5517886801 2.000000 0.121E-05 -14.5517714742 2.000000 0.321E-05 -14.4146309825 2.000000 0.146E-06 -14.3823783071 2.000000 0.817E-07 -14.3823704609 2.000000 0.717E-06 -14.3823676171 2.000000 0.112E-05 -14.3802607973 2.000000 0.385E-06 -14.3802372055 2.000000 0.688E-05 -14.3802275879 2.000000 0.855E-05 + 7 -14.5518044948 2.000000 0.172E-06 -14.5517968585 2.000000 0.689E-06 -14.5517885030 2.000000 0.150E-05 -14.4146314142 2.000000 0.431E-07 -14.3823785760 2.000000 0.408E-07 -14.3823742404 2.000000 0.349E-06 -14.3823725107 2.000000 0.536E-06 -14.3802622195 2.000000 0.173E-06 -14.3802543635 2.000000 0.240E-05 -14.3802501998 2.000000 0.234E-05 + 8 -14.5518051657 2.000000 0.685E-07 -14.5518008759 2.000000 0.449E-06 -14.5517972700 2.000000 0.860E-06 -14.4146315645 2.000000 0.120E-07 -14.3823786922 2.000000 0.138E-07 -14.3823759410 2.000000 0.292E-06 -14.3823753623 2.000000 0.359E-06 -14.3802629039 2.000000 0.653E-07 -14.3802603276 2.000000 0.571E-06 -14.3802592676 2.000000 0.701E-06 + 9 -14.5518055366 2.000000 0.311E-07 -14.5518036306 2.000000 0.243E-06 -14.5518020758 2.000000 0.456E-06 -14.4146316092 2.000000 0.394E-08 -14.3823787446 2.000000 0.574E-08 -14.3823772640 2.000000 0.231E-06 -14.3823771532 2.000000 0.153E-06 -14.3802632091 2.000000 0.370E-07 -14.3802623155 2.000000 0.234E-06 -14.3802619193 2.000000 0.234E-06 + 10 -14.5518056893 2.000000 0.146E-07 -14.5518049075 2.000000 0.120E-06 -14.5518045010 2.000000 0.185E-06 -14.4146316236 2.000000 0.126E-08 -14.3823787707 2.000000 0.362E-08 -14.3823782987 2.000000 0.119E-06 -14.3823778491 2.000000 0.857E-07 -14.3802633576 2.000000 0.201E-07 -14.3802630444 2.000000 0.784E-07 -14.3802628380 2.000000 0.933E-07 + 11 -14.5518057513 2.000000 0.365E-08 -14.5518055261 2.000000 0.554E-07 -14.5518054060 2.000000 0.563E-07 -14.4146316279 2.000000 0.443E-09 -14.3823787845 2.000000 0.196E-08 -14.3823787642 2.000000 0.374E-07 -14.3823782487 2.000000 0.453E-07 -14.3802634423 2.000000 0.905E-08 -14.3802633565 2.000000 0.223E-07 -14.3802632014 2.000000 0.401E-07 + 12 -14.5518057734 2.000000 0.145E-07 -14.5518057717 2.000000 0.221E-08 -14.5518056764 2.000000 0.162E-07 -14.4146316296 2.000000 0.136E-09 -14.3823789184 2.000000 0.747E-08 -14.3823787928 2.000000 0.869E-09 -14.3823784811 2.000000 0.239E-07 -14.3802634762 2.000000 0.361E-08 -14.3802634498 2.000000 0.951E-08 -14.3802633624 2.000000 0.143E-07 + 13 -14.5518058448 2.000000 0.386E-08 -14.5518057790 2.000000 0.375E-09 -14.5518057628 2.000000 0.425E-08 -14.4146316303 2.000000 0.474E-10 -14.3823789503 2.000000 0.175E-08 -14.3823787968 2.000000 0.326E-09 -14.3823785899 2.000000 0.727E-08 -14.3802634909 2.000000 0.220E-08 -14.3802634872 2.000000 0.253E-08 -14.3802634226 2.000000 0.470E-08 + 14 -14.5518058629 2.000000 0.955E-09 -14.5518057862 2.000000 0.152E-08 -14.5518057812 2.000000 0.127E-09 -14.4146316305 2.000000 0.149E-10 -14.3823789572 2.000000 0.357E-09 -14.3823787981 2.000000 0.111E-09 -14.3823786253 2.000000 0.295E-08 -14.3802635061 2.000000 0.139E-08 -14.3802634934 2.000000 0.346E-09 -14.3802634422 2.000000 0.197E-08 + 1 -14.5518058662 2.000000 0.372E-09 -14.5518057818 1.999999 0.584E-10 -14.5518057926 2.000000 0.772E-09 -14.4146316306 1.999999 0.763E-11 -14.3823789584 2.000000 0.168E-09 -14.3823787985 2.000000 0.772E-10 -14.3823786357 2.000001 0.167E-08 -14.3802634943 1.999999 0.157E-09 -14.3802635096 2.000000 0.878E-09 -14.3802634486 2.000001 0.831E-09 + 2 -14.5518058679 2.000000 0.128E-09 -14.5518057821 1.999999 0.234E-10 -14.5518057970 2.000000 0.323E-09 -14.4146316306 1.999999 0.761E-11 -14.3823789591 2.000000 0.687E-09 -14.3823787987 2.000000 0.940E-10 -14.3823786440 2.000001 0.263E-08 -14.3802634949 1.999999 0.956E-10 -14.3802635124 2.000000 0.170E-08 -14.3802634521 2.000001 0.714E-09 + 3 -14.5518058686 2.000000 0.658E-10 -14.5518057823 1.999999 0.134E-10 -14.5518057992 2.000000 0.167E-09 -14.4146316306 1.999999 0.432E-10 -14.3823789594 2.000000 0.306E-08 -14.3823787988 2.000000 0.369E-09 -14.3823786489 2.000001 0.442E-08 -14.3802634951 1.999999 0.158E-09 -14.3802635139 2.000000 0.680E-08 -14.3802634538 2.000001 0.259E-08 + 4 -14.5518058689 2.000000 0.327E-10 -14.5518057824 1.999999 0.659E-11 -14.5518058001 2.000000 0.896E-10 -14.4146316306 1.999999 0.906E-11 -14.3823789595 2.000000 0.434E-09 -14.3823787989 2.000000 0.698E-10 -14.3823786512 2.000001 0.383E-09 -14.3802634952 1.999999 0.833E-10 -14.3802635146 2.000000 0.116E-08 -14.3802634545 2.000001 0.418E-09 + 5 -14.5518058690 2.000000 0.132E-10 -14.5518057824 1.999999 0.249E-11 -14.5518058005 2.000000 0.366E-10 -14.4146316306 1.999999 0.722E-12 -14.3823789595 2.000000 0.146E-10 -14.3823787989 2.000000 0.427E-11 -14.3823786524 2.000001 0.157E-09 -14.3802634952 1.999999 0.686E-11 -14.3802635150 2.000000 0.974E-10 -14.3802634548 2.000001 0.509E-10 + 6 -14.5518058691 2.000000 0.518E-11 -14.5518057824 1.999999 0.116E-11 -14.5518058007 2.000000 0.136E-10 -14.4146316306 1.999999 0.197E-12 -14.3823789596 2.000000 0.359E-11 -14.3823787989 2.000000 0.244E-11 -14.3823786530 2.000001 0.882E-10 -14.3802634952 1.999999 0.227E-11 -14.3802635151 2.000000 0.322E-10 -14.3802634549 2.000001 0.196E-10 +====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.166897 GB ] [ VIRT MEM : 13.727634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9597.394639 s ] [ CPU TIME: 260002.555882 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.158554 GB ] [ VIRT MEM : 6.718697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9597.416544 s ] [ CPU TIME: 260003.169177 s ] <<<<< .. + +* Energy of state 1 -14.55180586908072 +* S^2 of state 1 1.999999884210552 +* Energy of state 2 -14.55180578239784 +* S^2 of state 2 1.999999372993051 +* Energy of state 3 -14.55180580066642 +* S^2 of state 3 2.000000216538864 +* Energy of state 4 -14.41463163060796 +* S^2 of state 4 1.999999277203034 +* Energy of state 5 -14.38237895956852 +* S^2 of state 5 1.999999742708228 +* Energy of state 6 -14.38237879890063 +* S^2 of state 6 1.999999794402380 +* Energy of state 7 -14.38237865302339 +* S^2 of state 7 2.000000717718891 +* Energy of state 8 -14.38026349520765 +* S^2 of state 8 1.999999185482627 +* Energy of state 9 -14.38026351510633 +* S^2 of state 9 2.000000307637011 +* Energy of state 10 -14.38026345492710 +* S^2 of state 10 2.000000669675542 +* Saved determinants 573277 +* Saved determinants 573277 + +.. >>>>> [ RES MEM : 4.165997 GB ] [ VIRT MEM : 6.728016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9617.519238 s ] [ CPU TIME: 260100.630145 s ] <<<<< .. + +* Number of generators 480387 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.009552 1.009637 1.013863 1.014053 + 1.000369 1.000000 1.000368 1.007267 1.017871 + 1.017330 + +.. >>>>> [ RES MEM : 4.198971 GB ] [ VIRT MEM : 6.763233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9617.828929 s ] [ CPU TIME: 260109.270655 s ] <<<<< .. + +* Number of selectors 480387 +* pt2_n_tasks_max 12 +* PT2 Energy denominator -14.55180586908072 +* PT2 Energy denominator -14.55180578239784 +* PT2 Energy denominator -14.55180580066642 +* PT2 Energy denominator -14.41463163060796 +* PT2 Energy denominator -14.38237895956852 +* PT2 Energy denominator -14.38237879890063 +* PT2 Energy denominator -14.38237865302339 +* PT2 Energy denominator -14.38026349520765 +* PT2 Energy denominator -14.38026351510633 +* PT2 Energy denominator -14.38026345492710 + +.. >>>>> [ RES MEM : 4.294544 GB ] [ VIRT MEM : 6.878025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9618.079258 s ] [ CPU TIME: 260116.278279 s ] <<<<< .. + +* Number of generators 150692 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 4.294544 GB ] [ VIRT MEM : 6.878025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9618.163302 s ] [ CPU TIME: 260118.624765 s ] <<<<< .. + +* Number of selectors 150692 +* pt2_n_tasks_max 12 +* Number of tasks 150870 +* Number of fragmented tasks 35 +* Number of threads for PT2 28 +* Memory (Gb) 0.5477418409287930 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.551807 0.473E-06 0.000008 0.570E-05 0.000000 0.417E-07 5.6304 + 8 -14.551806 0.147E-06 0.000008 0.183E-05 0.000000 0.128E-07 7.0275 + 12 -14.551807 0.118E-06 0.000009 0.159E-05 0.000000 0.945E-08 8.3936 + 18 -14.551806 0.931E-07 0.000009 0.130E-05 0.000000 0.712E-08 9.4002 + 55 -14.551806 0.538E-07 0.000008 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generators 119794 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 4.325035 GB ] [ VIRT MEM : 6.911549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12087.307266 s ] [ CPU TIME: 328578.851005 s ] <<<<< .. + +* Number of selectors 119794 +* pt2_n_tasks_max 12 +* Number of tasks 119920 +* Number of fragmented tasks 27 +* Number of threads for PT2 28 +* Memory (Gb) 0.5176686137169599 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.382379 0.144E-06 0.000003 0.218E-05 0.000000 0.958E-08 3.9142 + 6 -14.382379 0.648E-07 0.000003 0.100E-05 0.000000 0.425E-08 5.3036 + 15 -14.382379 0.371E-07 0.000003 0.612E-06 0.000000 0.231E-08 6.6176 + 31 -14.382379 0.224E-07 0.000003 0.353E-06 0.000000 0.148E-08 7.8896 + 51 -14.382379 0.317E-07 0.000003 0.564E-06 0.000000 0.183E-08 9.3401 + 81 -14.382379 0.275E-07 0.000003 0.515E-06 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14012.388197 s ] [ CPU TIME: 381907.170075 s ] <<<<< .. + +* Number of generators 194936 +* Number of comb teeth 3 + +.. >>>>> [ RES MEM : 4.279552 GB ] [ VIRT MEM : 6.875431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14012.484906 s ] [ CPU TIME: 381909.871684 s ] <<<<< .. + +* Number of selectors 194936 +* pt2_n_tasks_max 12 +* Number of tasks 195135 +* Number of fragmented tasks 59 +* Number of threads for PT2 28 +* Memory (Gb) 0.5908048179745674 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -14.380264 0.252E-07 0.000005 0.554E-06 0.000000 0.884E-09 6.4994 + 7 -14.380264 0.642E-07 0.000007 0.115E-05 0.000000 0.377E-08 7.9420 + 11 -14.380264 0.102E-06 0.000008 0.166E-05 0.000000 0.643E-08 8.9501 + 14 -14.380264 0.816E-07 0.000008 0.132E-05 0.000000 0.523E-08 10.8813 + 28 -14.380264 0.522E-07 0.000008 0.880E-06 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0.282E-07 0.000000 0.102E-09 928.6048 + 184496 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 929.6071 + 184722 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 930.6561 + 184948 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 931.6644 + 185189 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 932.6764 + 185418 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 933.6906 + 185644 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 934.7013 + 185872 -14.380264 0.163E-08 0.000010 0.281E-07 0.000000 0.102E-09 935.7035 + 186102 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 936.7090 + 186312 -14.380264 0.163E-08 0.000010 0.281E-07 0.000000 0.102E-09 937.7091 + 186558 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 938.7264 + 186785 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 939.7380 + 187017 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 940.7390 + 187240 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 941.7402 + 187472 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 942.7768 + 187701 -14.380264 0.163E-08 0.000010 0.279E-07 0.000000 0.101E-09 943.7782 + 187917 -14.380264 0.163E-08 0.000010 0.279E-07 0.000000 0.101E-09 944.7856 + 187961 -14.380264 0.00 0.000010 0.00 0.000000 0.00 944.9385 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.561295221169092E-008 -6.459809848343439E-011 2.114902584901746E-010 + 8.063440971334435E-013 -5.910433191159802E-009 8.597582228377011E-011 + -1.025411484765721E-009 4.205638030043876E-011 -4.672170944408743E-012 + 1.380661177626345E-011 + -6.459809848343439E-011 4.035657999787881E-008 2.634489690409290E-010 + -3.098469717928217E-013 -1.511640274230495E-010 -7.997287975481253E-009 + 3.507001814545557E-010 -2.311290032152427E-012 2.739050246358038E-010 + -7.851617746054659E-012 + 2.114902584901746E-010 2.634489690409290E-010 3.633008495641902E-008 + 9.494135026253934E-014 9.165360725106560E-010 -4.778435655521862E-010 + -5.874254899282552E-009 5.880031923172940E-012 1.600740078912714E-011 + -5.584291893928053E-012 + 8.063440971334435E-013 -3.098469717928217E-013 9.494135026253934E-014 + 2.348346639568824E-008 -6.951341852498159E-010 -3.311316694659191E-015 + -4.989395101814328E-010 7.222555235460883E-013 -2.270886966003053E-011 + 6.644076981115073E-012 + -5.910433191159802E-009 -1.511640274230495E-010 9.165360725106560E-010 + -6.951341852498159E-010 1.692508493315118E-008 7.913224006775643E-012 + 6.105716208814669E-011 5.776759264883599E-013 5.978740753372586E-012 + -9.796728044551732E-013 + 8.597582228377011E-011 -7.997287975481253E-009 -4.778435655521862E-010 + -3.311316694659191E-015 7.913224006775643E-012 1.753810096555418E-008 + -3.120247179658435E-012 -1.067210570722978E-010 -1.817466873796713E-010 + -2.490779228659075E-009 + -1.025411484765721E-009 3.507001814545557E-010 -5.874254899282552E-009 + -4.989395101814328E-010 6.105716208814669E-011 -3.120247179658435E-012 + 1.717635201666088E-008 -4.101500924556762E-012 1.517922950434512E-011 + -1.956990749571628E-012 + 4.205638030043876E-011 -2.311290032152427E-012 5.880031923172940E-012 + 7.222555235460883E-013 5.776759264883599E-013 -1.067210570722978E-010 + -4.101500924556762E-012 4.942953119193967E-008 2.330120897025583E-010 + -1.322520502309861E-010 + -4.672170944408743E-012 2.739050246358038E-010 1.600740078912714E-011 + -2.270886966003053E-011 5.978740753372586E-012 -1.817466873796713E-010 + 1.517922950434512E-011 2.330120897025583E-010 4.486415668026653E-008 + 3.564615673579377E-010 + 1.380661177626345E-011 -7.851617746054659E-012 -5.584291893928053E-012 + 6.644076981115073E-012 -9.796728044551732E-013 -2.490779228659075E-009 + -1.956990749571628E-012 -1.322520502309861E-010 3.564615673579377E-010 + 4.803351743073461E-008 + ------- + +.. >>>>> [ RES MEM : 4.390839 GB ] [ VIRT MEM : 6.985996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15965.254478 s ] [ CPU TIME: 436130.827230 s ] <<<<< .. + +* Number of generators 480387 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.009552 1.009637 1.013863 1.014053 + 1.000369 1.000000 1.000368 1.007267 1.017871 + 1.017330 + +.. >>>>> [ RES MEM : 4.394413 GB ] [ VIRT MEM : 6.982090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15965.291213 s ] [ CPU TIME: 436131.836079 s ] <<<<< .. + +* Number of selectors 480387 +* pt2_n_tasks_max 12 + Using 1/c_max^2 weight in selection + # Total weight 1.009552 1.009637 1.013863 1.014053 + 1.000369 1.000000 1.000368 1.007267 1.017871 + 1.017330 + +Summary at N_det = 573277 +----------------------------------- + +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= +# E -14.55180587 -14.55180578 -14.55180580 -14.41463163 -14.38237896 -14.38237880 -14.38237865 -14.38026350 -14.38026352 -14.38026345 +# Excit. (au) 0.00000000 0.00000009 0.00000007 0.13717424 0.16942691 0.16942707 0.16942722 0.17154237 0.17154235 0.17154241 +# Excit. (eV) 0.00000000 0.00000236 0.00000186 3.73270261 4.61034284 4.61034721 4.61035118 4.66790758 4.66790703 4.66790867 +# PT2 -0.00000052 0.00000000 -0.00000058 0.00000000 -0.00000053 0.00000000 -0.00000035 0.00000000 -0.00000025 0.00000000 -0.00000026 0.00000000 -0.00000025 0.00000000 -0.00000070 0.00000000 -0.00000065 0.00000000 -0.00000068 0.00000000 +# rPT2 -0.00000052 0.00000000 -0.00000058 0.00000000 -0.00000053 0.00000000 -0.00000035 0.00000000 -0.00000025 0.00000000 -0.00000026 0.00000000 -0.00000025 0.00000000 -0.00000070 0.00000000 -0.00000065 0.00000000 -0.00000068 0.00000000 +# +# E+PT2 -14.55180639 0.00000000 -14.55180636 0.00000000 -14.55180633 0.00000000 -14.41463198 0.00000000 -14.38237921 0.00000000 -14.38237906 0.00000000 -14.38237891 0.00000000 -14.38026420 0.00000000 -14.38026416 0.00000000 -14.38026414 0.00000000 +# E+rPT2 -14.55180639 0.00000000 -14.55180636 0.00000000 -14.55180633 0.00000000 -14.41463198 0.00000000 -14.38237921 0.00000000 -14.38237906 0.00000000 -14.38237891 0.00000000 -14.38026420 0.00000000 -14.38026416 0.00000000 -14.38026414 0.00000000 +# Excit. (au) 0.00000000 0.00000000 0.00000003 0.00000000 0.00000006 0.00000000 0.13717441 0.00000000 0.16942718 0.00000000 0.16942734 0.00000000 0.16942749 0.00000000 0.17154220 0.00000000 0.17154223 0.00000000 0.17154226 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 0.00000087 0.00000000 0.00000163 0.00000000 3.73270726 0.00000000 4.61035027 0.00000000 4.61035443 0.00000000 4.61035854 0.00000000 4.66790271 0.00000000 4.66790369 0.00000000 4.66790439 0.00000000 +# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= + + N_det = 573277 + N_states = 10 + N_sop = 169048 + + * State 1 + < S^2 > = 1.99999988421055 + E = -14.5518058690807 + Variance = 8.250325532081708E-006 +/- 0.000000000000000E+000 + PT norm = 1.887139428121063E-004 +/- 0.000000000000000E+000 + PT2 = -5.243604649374234E-007 +/- 0.000000000000000E+000 + rPT2 = -5.243604462633999E-007 +/- 0.000000000000000E+000 + E+PT2 = -14.5518063934412 +/- 0.000000000000000E+000 + E+rPT2 = -14.5518063934412 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 1.99999937299305 + E = -14.5518057823978 + Variance = 8.940969612226954E-006 +/- 0.000000000000000E+000 + PT norm = 2.008894720931856E-004 +/- 0.000000000000000E+000 + PT2 = -5.789431207769979E-007 +/- 0.000000000000000E+000 + rPT2 = -5.789430974128345E-007 +/- 0.000000000000000E+000 + E+PT2 = -14.5518063613410 +/- 0.000000000000000E+000 + E+rPT2 = -14.5518063613409 +/- 0.000000000000000E+000 + + * State 3 + < S^2 > = 2.00000021653886 + E = -14.5518058006664 + Variance = 8.365498178877996E-006 +/- 0.000000000000000E+000 + PT norm = 1.906045250155909E-004 +/- 0.000000000000000E+000 + PT2 = -5.328212404620558E-007 +/- 0.000000000000000E+000 + rPT2 = -5.328212211046156E-007 +/- 0.000000000000000E+000 + E+PT2 = -14.5518063334877 +/- 0.000000000000000E+000 + E+rPT2 = -14.5518063334876 +/- 0.000000000000000E+000 + + * State 4 + < S^2 > = 1.99999927720303 + E = -14.4146316306080 + Variance = 5.612952484657652E-006 +/- 0.000000000000000E+000 + PT norm = 1.532431610078839E-004 +/- 0.000000000000000E+000 + PT2 = -3.535268612298026E-007 +/- 0.000000000000000E+000 + rPT2 = -3.535268529277666E-007 +/- 0.000000000000000E+000 + E+PT2 = -14.4146319841348 +/- 0.000000000000000E+000 + E+rPT2 = -14.4146319841348 +/- 0.000000000000000E+000 + + * State 5 + < S^2 > = 1.99999974270823 + E = -14.3823789595685 + Variance = 3.959794734207558E-006 +/- 0.000000000000000E+000 + PT norm = 1.300964447367843E-004 +/- 0.000000000000000E+000 + PT2 = -2.510667282962231E-007 +/- 0.000000000000000E+000 + rPT2 = -2.510667240468975E-007 +/- 0.000000000000000E+000 + E+PT2 = -14.3823792106353 +/- 0.000000000000000E+000 + E+rPT2 = -14.3823792106352 +/- 0.000000000000000E+000 + + * State 6 + < S^2 > = 1.99999979440238 + E = -14.3823787989006 + Variance = 4.070046335385226E-006 +/- 0.000000000000000E+000 + PT norm = 1.324314953685647E-004 +/- 0.000000000000000E+000 + PT2 = -2.590810030955737E-007 +/- 0.000000000000000E+000 + rPT2 = -2.590809985517850E-007 +/- 0.000000000000000E+000 + E+PT2 = -14.3823790579816 +/- 0.000000000000000E+000 + E+rPT2 = -14.3823790579816 +/- 0.000000000000000E+000 + + * State 7 + < S^2 > = 2.00000071771889 + E = -14.3823786530234 + Variance = 3.997344675832087E-006 +/- 0.000000000000000E+000 + PT norm = 1.310585823845996E-004 +/- 0.000000000000000E+000 + PT2 = -2.539117963662463E-007 +/- 0.000000000000000E+000 + rPT2 = -2.539117920049679E-007 +/- 0.000000000000000E+000 + E+PT2 = -14.3823789069352 +/- 0.000000000000000E+000 + E+rPT2 = -14.3823789069352 +/- 0.000000000000000E+000 + + * State 8 + < S^2 > = 1.99999918548263 + E = -14.3802634952077 + Variance = 1.073190417250748E-005 +/- 0.000000000000000E+000 + PT norm = 2.223275313404520E-004 +/- 0.000000000000000E+000 + PT2 = -7.030576714694980E-007 +/- 0.000000000000000E+000 + rPT2 = -7.030576367176887E-007 +/- 0.000000000000000E+000 + E+PT2 = -14.3802641982653 +/- 0.000000000000000E+000 + E+rPT2 = -14.3802641982653 +/- 0.000000000000000E+000 + + * State 9 + < S^2 > = 2.00000030763701 + E = -14.3802635151063 + Variance = 9.940051005013174E-006 +/- 0.000000000000000E+000 + PT norm = 2.118116065759063E-004 +/- 0.000000000000000E+000 + PT2 = -6.471901548010806E-007 +/- 0.000000000000000E+000 + rPT2 = -6.471901257654414E-007 +/- 0.000000000000000E+000 + E+PT2 = -14.3802641622965 +/- 0.000000000000000E+000 + E+rPT2 = -14.3802641622965 +/- 0.000000000000000E+000 + + * State 10 + < S^2 > = 2.00000066967554 + E = -14.3802634549271 + Variance = 1.039278682577659E-005 +/- 0.000000000000000E+000 + PT norm = 2.191655023737418E-004 +/- 0.000000000000000E+000 + PT2 = -6.818573289879559E-007 +/- 0.000000000000000E+000 + rPT2 = -6.818572962359516E-007 +/- 0.000000000000000E+000 + E+PT2 = -14.3802641367844 +/- 0.000000000000000E+000 + E+rPT2 = -14.3802641367844 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.668287598823099E-008 2.358762120525066E-006 + Delta E = 6.841429822657119E-008 1.861648604979963E-006 + Delta E = 0.137174238472758 3.73270261205159 + Delta E = 0.169426909512195 4.61034283644734 + Delta E = 0.169427070180086 4.61034720844506 + Delta E = 0.169427216057326 4.61035117796847 + Delta E = 0.171542373873068 4.66790757625161 + Delta E = 0.171542353974386 4.66790703478068 + Delta E = 0.171542414153619 4.66790867234164 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 3.210021959354492E-008 8.734918076330375E-007 + Delta E = 5.995352214682725E-008 1.631419071180760E-006 + Delta E = 0.137174409306361 3.73270726067252 + Delta E = 0.169427182805931 4.61035027315159 + Delta E = 0.169427335459548 4.61035442706970 + Delta E = 0.169427486505994 4.61035853725445 + Delta E = 0.171542195175861 4.66790271365103 + Delta E = 0.171542231144696 4.66790369241326 + Delta E = 0.171542256656754 4.66790438663199 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 3.210022519414000E-008 8.734919600330517E-007 + Delta E = 5.995352374069910E-008 1.631419114552239E-006 + Delta E = 0.137174409306352 3.73270726067226 + Delta E = 0.169427182805918 4.61035027315122 + Delta E = 0.169427335459534 4.61035442706934 + Delta E = 0.169427486505980 4.61035853725409 + Delta E = 0.171542195175878 4.66790271365149 + Delta E = 0.171542231144707 4.66790369241357 + Delta E = 0.171542256656769 4.66790438663240 + Energy components + ================= + + State 1 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3757856478465 + Vee = 4.31354738830004 + Vecp = 0.000000000000000E+000 + T = 14.5104323904657 + + State 2 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3757858790526 + Vee = 4.31354800787109 + Vecp = 0.000000000000000E+000 + T = 14.5104320887837 + + State 3 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -33.3757871981879 + Vee = 4.31354885438341 + Vecp = 0.000000000000000E+000 + T = 14.5104325431381 + + State 4 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.5303183759666 + Vee = 3.74034819884951 + Vecp = 0.000000000000000E+000 + T = 14.3753385465091 + + State 5 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3732519816560 + Vee = 3.65167197554116 + Vecp = 0.000000000000000E+000 + T = 14.3392010465463 + + State 6 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3732519734888 + Vee = 3.65167200573295 + Vecp = 0.000000000000000E+000 + T = 14.3392011688552 + + State 7 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.3732563510296 + Vee = 3.65167171703037 + Vecp = 0.000000000000000E+000 + T = 14.3392059809759 + + State 8 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9380584790890 + Vee = 4.21906768355317 + Vecp = 0.000000000000000E+000 + T = 14.3387273003282 + + State 9 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9380552826010 + Vee = 4.21906686821929 + Vecp = 0.000000000000000E+000 + T = 14.3387248992754 + + State 10 + --------- + + Vnn = 0.000000000000000E+000 + Ven = -32.9380644726166 + Vee = 4.21907222879218 + Vecp = 0.000000000000000E+000 + T = 14.3387287888974 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0000 -14.55180635 + -0.0000 -14.55180633 + -0.0001 -14.55180643 + -0.0003 -14.55180668 + -0.0000 -14.55102561 + -0.0000 -14.55007299 + -0.0455 -14.55044718 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.55180632 0.00000004 0.00000098 + -0.0000 -14.55180629 0.00000003 0.00000095 + -0.0001 -14.55180634 0.00000009 0.00000235 + -0.0003 -14.55180676 -0.00000008 -0.00000220 + -0.0040 -14.55181111 -0.00078549 -0.02137441 + -0.0066 -14.55180900 -0.00173602 -0.04723949 + -0.0482 -14.55160253 -0.00115535 -0.03143870 + =========== =================== =================== =================== + + State 3 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.55180629 0.00000006 0.00000174 + -0.0000 -14.55180627 0.00000005 0.00000146 + -0.0001 -14.55180633 0.00000009 0.00000258 + -0.0003 -14.55180678 -0.00000009 -0.00000255 + -0.0035 -14.55182525 -0.00079963 -0.02175917 + -0.0066 -14.55176765 -0.00169466 -0.04611419 + -0.0482 -14.55152932 -0.00108214 -0.02944648 + =========== =================== =================== =================== + + State 4 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.41463196 0.13717439 3.73270683 + -0.0000 -14.41463194 0.13717439 3.73270668 + -0.0001 -14.41463208 0.13717435 3.73270552 + -0.0003 -14.41463251 0.13717418 3.73270092 + -0.0019 -14.41465025 0.13637536 3.71096391 + -0.0051 -14.41460602 0.13546696 3.68624530 + -0.0424 -14.41439389 0.13605329 3.70220006 + =========== =================== =================== =================== + + State 5 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38237919 0.16942716 4.61034968 + -0.0000 -14.38237918 0.16942715 4.61034934 + -0.0000 -14.38237927 0.16942716 4.61034969 + -0.0002 -14.38237949 0.16942719 4.61035049 + -0.0012 -14.38238709 0.16863852 4.58888956 + -0.0042 -14.38236101 0.16771198 4.56367722 + -0.0413 -14.38222853 0.16821866 4.57746455 + =========== =================== =================== =================== + + State 6 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38237904 0.16942731 4.61035381 + -0.0000 -14.38237904 0.16942729 4.61035326 + -0.0000 -14.38237905 0.16942738 4.61035569 + -0.0002 -14.38237950 0.16942718 4.61035029 + -0.0013 -14.38238945 0.16863616 4.58882544 + -0.0044 -14.38235370 0.16771928 4.56387598 + -0.0418 -14.38220664 0.16824054 4.57806000 + =========== =================== =================== =================== + + State 7 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38237889 0.16942746 4.61035795 + -0.0000 -14.38237887 0.16942746 4.61035781 + -0.0000 -14.38237898 0.16942745 4.61035753 + -0.0002 -14.38237925 0.16942744 4.61035721 + -0.0013 -14.38239109 0.16863452 4.58878082 + -0.0043 -14.38235494 0.16771805 4.56384234 + -0.0418 -14.38219978 0.16824741 4.57824687 + =========== =================== =================== =================== + + State 8 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38026415 0.17154221 4.66790305 + -0.0000 -14.38026412 0.17154221 4.66790317 + -0.0001 -14.38026423 0.17154220 4.66790279 + -0.0029 -14.38026558 0.17154110 4.66787294 + -0.0034 -14.38026517 0.17076044 4.64663000 + -0.0062 -14.38025346 0.16981953 4.62102658 + -0.0515 -14.38007440 0.17037278 4.63608127 + =========== =================== =================== =================== + + State 9 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38026412 0.17154223 4.66790375 + -0.0000 -14.38026406 0.17154227 4.66790473 + -0.0001 -14.38026421 0.17154221 4.66790322 + -0.0029 -14.38026550 0.17154118 4.66787506 + -0.0034 -14.38026511 0.17076050 4.64663165 + -0.0062 -14.38025376 0.16981923 4.62101846 + -0.0515 -14.38007599 0.17037119 4.63603793 + =========== =================== =================== =================== + + State 10 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0000 -14.38026408 0.17154228 4.66790494 + -0.0003 -14.38026397 0.17154236 4.66790719 + -0.0409 -14.38026191 0.17154452 4.66796587 + -0.0004 -14.36965174 0.18215495 4.95669049 + -0.0023 -14.36322999 0.18779562 5.11018111 + -0.0059 -14.35893286 0.19114012 5.20118971 + -0.0414 -14.35964798 0.19079921 5.19191285 + =========== =================== =================== =================== + +Wall time: 4:26:12 +