Master : irene6070 Slaves : irene6082,irene6081,irene6089,irene6086,irene6085,irene6090,irene6073,irene6078,irene6072,irene6077,irene6087,irene6075,irene6088,irene6084,irene6083,irene6080,irene6076,irene6071,irene6074 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform cyclopentadiene as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 14/05/2021 14:49:36 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : cyclopentadiene Task server running : tcp://10.131.14.129:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000289 s ] [ CPU TIME: 0.029276 s ] <<<<< .. * mo_num 100 MO map initialized: 12753775 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016293 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.081695 s ] [ CPU TIME: 0.284775 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.244215 s ] [ CPU TIME: 20.924082 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.348560 s ] [ CPU TIME: 34.176225 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.362985 s ] [ CPU TIME: 36.008625 s ] <<<<< .. AO map initialized : 15487395 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.524459 s ] [ CPU TIME: 56.508633 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.525376 s ] [ CPU TIME: 56.625763 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.526061 s ] [ CPU TIME: 56.713049 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.598921 s ] [ CPU TIME: 65.922456 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.765543 s ] [ CPU TIME: 86.432468 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.775310 s ] [ CPU TIME: 87.608935 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.778050 s ] [ CPU TIME: 87.958260 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.792221 s ] [ CPU TIME: 89.750091 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.855089 s ] [ CPU TIME: 93.669106 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.858168 s ] [ CPU TIME: 93.961585 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.088900 s ] [ CPU TIME: 123.264812 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.264972 s ] [ CPU TIME: 145.599539 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.454463 s ] [ CPU TIME: 169.664453 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.233581 C 6.000000 0.000000 1.175880 -0.300949 C 6.000000 0.000000 -1.175880 -0.300949 C 6.000000 0.000000 0.732987 0.972484 C 6.000000 0.000000 -0.732987 0.972484 H 1.000000 0.879125 0.000000 -1.886063 H 1.000000 -0.879125 0.000000 -1.886063 H 1.000000 0.000000 2.204290 -0.625046 H 1.000000 0.000000 -2.204290 -0.625046 H 1.000000 0.000000 1.346833 1.859276 H 1.000000 0.000000 -1.346833 1.859276 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0783 Angstrom Sorting the map AO integrals provided: Size of AO map : 126.203941345215 MB Number of AO integrals : 10511221 cpu time : 392.237551000000 s wall time : 3.74568891525269 s ( x 104.717065371548 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.168476 GB ] [ VIRT MEM : 8.958767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.198357 s ] [ CPU TIME: 428.306833 s ] <<<<< .. Read mo_coef Buffers : 34.28730 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.954762 GB ] [ VIRT MEM : 11.702927 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.348725 s ] [ CPU TIME: 444.164620 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.954762 GB ] [ VIRT MEM : 11.702927 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.349510 s ] [ CPU TIME: 444.271846 s ] <<<<< .. 20.00000 % in 3.29362893104553 s 211.092391967773 MB Molecular integrals provided: Size of MO map 211.224533081055 MB Number of MO integrals: 9773423 cpu time : 357.540623000000 s wall time : 4.10662007331848 s ( x 87.0644512072134 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.082939 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.218664 s ] [ CPU TIME: 786.174592 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 1.083008 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.220756 s ] [ CPU TIME: 786.444620 s ] <<<<< .. * mo_label Natural * Number of determinants 41943040 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.083008 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.227212 s ] [ CPU TIME: 787.265131 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.083008 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.228108 s ] [ CPU TIME: 787.379829 s ] <<<<< .. * Dimension of the psi arrays 41943040 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 3.589008 GB ] [ VIRT MEM : 12.747852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.830369 s ] [ CPU TIME: 2479.267869 s ] <<<<< .. Read psi_coef 41943040 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 4.214161 GB ] [ VIRT MEM : 13.435360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.691873 s ] [ CPU TIME: 2849.236774 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 4.214161 GB ] [ VIRT MEM : 13.435360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.695737 s ] [ CPU TIME: 2849.237184 s ] <<<<< .. .. >>>>> [ RES MEM : 4.214161 GB ] [ VIRT MEM : 13.435360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.701702 s ] [ CPU TIME: 2849.237502 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 1199613 * Number of unique beta determinants 1199998 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 11.317505 GB ] [ VIRT MEM : 25.192345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.922917 s ] [ CPU TIME: 4184.958812 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 11.317505 GB ] [ VIRT MEM : 25.192345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.926902 s ] [ CPU TIME: 4185.469624 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 11.317505 GB ] [ VIRT MEM : 25.192345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.950982 s ] [ CPU TIME: 4188.528482 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 11.329548 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.042881 s ] [ CPU TIME: 4200.019479 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 11.329700 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.073077 s ] [ CPU TIME: 4203.885853 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 11.329700 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.074003 s ] [ CPU TIME: 4204.005035 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 11.331558 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.111161 s ] [ CPU TIME: 4208.756190 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 13.219131 GB ] [ VIRT MEM : 26.978840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 550.294969 s ] [ CPU TIME: 40902.981772 s ] <<<<< .. .. >>>>> [ RES MEM : 13.219131 GB ] [ VIRT MEM : 26.978840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 550.295225 s ] [ CPU TIME: 40903.020260 s ] <<<<< .. * Nuclear repulsion energy 156.8900159770432 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 13.219131 GB ] [ VIRT MEM : 26.978840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 550.296617 s ] [ CPU TIME: 40903.195206 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 15.562977 GB ] [ VIRT MEM : 29.556984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 551.645124 s ] [ CPU TIME: 40971.976400 s ] <<<<< .. .. >>>>> [ RES MEM : 15.563099 GB ] [ VIRT MEM : 29.556984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 552.154395 s ] [ CPU TIME: 40988.379495 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 554.600391 s ] [ CPU TIME: 41168.508040 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 554.601697 s ] [ CPU TIME: 41168.508381 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 554.675363 s ] [ CPU TIME: 41168.508731 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 554.678213 s ] [ CPU TIME: 41168.509064 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 554.682142 s ] [ CPU TIME: 41168.509300 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 554.685488 s ] [ CPU TIME: 41168.509599 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 554.690051 s ] [ CPU TIME: 41168.509876 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 554.690973 s ] [ CPU TIME: 41168.510135 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 16.813961 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 554.699801 s ] [ CPU TIME: 41169.582129 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 17.241863 GB ] [ VIRT MEM : 30.529301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.108445 s ] [ CPU TIME: 41193.348036 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.428004 s ] [ CPU TIME: 41234.220620 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.429188 s ] [ CPU TIME: 41234.375447 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.430426 s ] [ CPU TIME: 41234.532673 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.432283 s ] [ CPU TIME: 41234.769075 s ] <<<<< .. .. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.432531 s ] [ CPU TIME: 41234.802995 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 65.04885390028358 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4806950194 0.005424 0.433E-10 1 -193.4806950195 0.005424 0.115E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 45.257092 GB ] [ VIRT MEM : 89.061802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1195.482648 s ] [ CPU TIME: 103808.627669 s ] <<<<< .. .. >>>>> [ RES MEM : 18.069534 GB ] [ VIRT MEM : 32.343033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1196.756376 s ] [ CPU TIME: 103809.897632 s ] <<<<< .. * Energy of state 1 -193.4806950194729 * S^2 of state 1 0.5423801741700767E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 16.499310 GB ] [ VIRT MEM : 30.624275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1399.745051 s ] [ CPU TIME: 105587.658387 s ] <<<<< .. * Number of generators 41942971 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 18.218128 GB ] [ VIRT MEM : 32.514912 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1401.111234 s ] [ CPU TIME: 105589.020943 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 18.535831 GB ] [ VIRT MEM : 32.858665 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1401.452825 s ] [ CPU TIME: 105632.708944 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 18.535831 GB ] [ VIRT MEM : 32.858665 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1401.453846 s ] [ CPU TIME: 105632.843590 s ] <<<<< .. .. >>>>> [ RES MEM : 16.349735 GB ] [ VIRT MEM : 28.063251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1413.353217 s ] [ CPU TIME: 106105.959485 s ] <<<<< .. * Number of selectors 41942971 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 21.980217 GB ] [ VIRT MEM : 33.875778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1415.877815 s ] [ CPU TIME: 106132.263050 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 638 * PT2 Energy denominator -193.4806950194729 .. >>>>> [ RES MEM : 25.899837 GB ] [ VIRT MEM : 38.098286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1434.334508 s ] [ CPU TIME: 108173.077763 s ] <<<<< .. * Number of generators 41942971 * Number of comb teeth 100 .. >>>>> [ RES MEM : 25.899837 GB ] [ VIRT MEM : 38.098286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1435.191554 s ] [ CPU TIME: 108173.934504 s ] <<<<< .. * Number of selectors 41942971 * pt2_n_tasks_max 638 * Number of tasks 42847469 * Number of fragmented tasks 20881 * Number of threads for PT2 128 * Memory (Gb) 46.17832506138831 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 95 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 50.622108 GB ] [ VIRT MEM : 75.752254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1539.506693 s ] [ CPU TIME: 109771.267348 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 69.718456 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1551.993673 s ] [ CPU TIME: 110964.985242 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 69.725574 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1551.994658 s ] [ CPU TIME: 110965.017097 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 69.729946 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1551.995425 s ] [ CPU TIME: 110965.041106 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 69.737816 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1551.996561 s ] [ CPU TIME: 110965.076706 s ] <<<<< .. 3 -193.535830 0.464E-02 0.346032 0.299E-01 0.009098 0.731E-03 1073.3046 4 -193.536534 0.321E-02 0.348471 0.202E-01 0.009278 0.529E-03 1355.5707 5 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0.784E-03 0.009062 0.210E-04 21789.2657 1403 -193.535691 0.126E-03 0.345752 0.783E-03 0.009062 0.210E-04 21798.2953 1408 -193.535696 0.126E-03 0.345791 0.783E-03 0.009063 0.210E-04 21834.3931 1414 -193.535690 0.125E-03 0.345758 0.781E-03 0.009062 0.209E-04 21836.0623 1415 -193.535691 0.125E-03 0.345773 0.781E-03 0.009062 0.209E-04 21843.4201 1417 -193.535685 0.125E-03 0.345740 0.780E-03 0.009061 0.209E-04 21848.7259 1424 -193.535688 0.125E-03 0.345755 0.777E-03 0.009061 0.208E-04 21879.8742 1425 -193.535690 0.125E-03 0.345766 0.777E-03 0.009062 0.208E-04 21892.8832 1427 -193.535699 0.125E-03 0.345821 0.777E-03 0.009063 0.208E-04 21902.6137 1432 -193.535706 0.125E-03 0.345868 0.777E-03 0.009064 0.208E-04 21918.9680 1433 -193.535700 0.125E-03 0.345834 0.777E-03 0.009063 0.208E-04 21925.4824 1437 -193.535698 0.125E-03 0.345816 0.776E-03 0.009063 0.208E-04 21932.8808 1441 -193.535696 0.124E-03 0.345805 0.774E-03 0.009063 0.208E-04 21948.8006 1442 -193.535697 0.124E-03 0.345811 0.773E-03 0.009063 0.207E-04 21955.0638 1446 -193.535700 0.124E-03 0.345822 0.773E-03 0.009063 0.207E-04 21961.0416 1451 -193.535709 0.124E-03 0.345870 0.771E-03 0.009065 0.207E-04 21996.9533 1456 -193.535700 0.124E-03 0.345819 0.771E-03 0.009064 0.207E-04 21998.4770 1457 -193.535702 0.124E-03 0.345827 0.770E-03 0.009064 0.207E-04 22007.4832 1458 -193.535707 0.124E-03 0.345862 0.770E-03 0.009065 0.207E-04 22017.9831 1465 -193.535713 0.123E-03 0.345893 0.768E-03 0.009066 0.206E-04 22049.2547 1468 -193.535706 0.123E-03 0.345849 0.767E-03 0.009065 0.206E-04 22060.7545 1471 -193.535715 0.123E-03 0.345907 0.768E-03 0.009066 0.206E-04 22066.1138 1476 -193.535716 0.123E-03 0.345911 0.766E-03 0.009066 0.206E-04 22078.2218 1477 -193.535718 0.123E-03 0.345923 0.766E-03 0.009067 0.206E-04 22085.4222 1479 -193.535720 0.123E-03 0.345929 0.765E-03 0.009067 0.206E-04 22116.2836 1485 -193.535718 0.123E-03 0.345925 0.763E-03 0.009067 0.205E-04 22120.8982 1488 -193.535719 0.123E-03 0.345930 0.762E-03 0.009067 0.205E-04 22129.6721 1498 -193.535707 0.122E-03 0.345865 0.759E-03 0.009065 0.204E-04 22161.6640 1501 -193.535700 0.122E-03 0.345813 0.758E-03 0.009064 0.204E-04 22171.6964 1505 -193.535697 0.122E-03 0.345798 0.756E-03 0.009063 0.203E-04 22194.4864 1519 -193.535698 0.121E-03 0.345811 0.753E-03 0.009063 0.202E-04 22219.4695 1522 -193.535696 0.121E-03 0.345799 0.752E-03 0.009063 0.202E-04 22226.2102 1523 -193.535696 0.121E-03 0.345794 0.751E-03 0.009063 0.202E-04 22230.5402 1526 -193.535690 0.121E-03 0.345754 0.750E-03 0.009062 0.201E-04 22249.9099 1527 -193.535691 0.121E-03 0.345757 0.750E-03 0.009062 0.201E-04 22251.9546 1532 -193.535687 0.120E-03 0.345725 0.748E-03 0.009062 0.201E-04 22269.0112 1534 -193.535691 0.120E-03 0.345749 0.747E-03 0.009063 0.201E-04 22277.2100 1535 -193.535696 0.120E-03 0.345788 0.748E-03 0.009063 0.201E-04 22283.9516 1538 -193.535705 0.120E-03 0.345843 0.747E-03 0.009065 0.200E-04 22292.8860 1546 -193.535696 0.120E-03 0.345790 0.745E-03 0.009063 0.200E-04 22324.6669 1547 -193.535696 0.120E-03 0.345793 0.744E-03 0.009063 0.200E-04 22327.7972 1552 -193.535697 0.119E-03 0.345800 0.743E-03 0.009063 0.199E-04 22336.7208 1558 -193.535696 0.119E-03 0.345801 0.739E-03 0.009063 0.198E-04 22357.9967 1568 -193.535694 0.118E-03 0.345789 0.736E-03 0.009063 0.197E-04 22377.4241 1571 -193.535704 0.118E-03 0.345859 0.736E-03 0.009064 0.197E-04 22383.1077 1572 -193.535707 0.118E-03 0.345873 0.736E-03 0.009065 0.197E-04 22394.3240 1578 -193.535711 0.118E-03 0.345903 0.734E-03 0.009065 0.197E-04 22414.3393 1579 -193.535712 0.118E-03 0.345908 0.734E-03 0.009066 0.197E-04 22419.8124 1586 -193.535719 0.117E-03 0.345947 0.732E-03 0.009067 0.196E-04 22431.5016 1590 -193.535719 0.117E-03 0.345945 0.731E-03 0.009067 0.196E-04 22440.0687 1593 -193.535725 0.117E-03 0.345986 0.730E-03 0.009068 0.196E-04 22452.2865 1597 -193.535721 0.117E-03 0.345951 0.729E-03 0.009067 0.196E-04 22455.5070 1610 -193.535701 0.117E-03 0.345823 0.726E-03 0.009064 0.195E-04 22490.7234 1611 -193.535697 0.117E-03 0.345796 0.726E-03 0.009064 0.195E-04 22494.0161 1612 -193.535699 0.117E-03 0.345804 0.726E-03 0.009064 0.195E-04 22504.6642 1618 -193.535691 0.116E-03 0.345760 0.724E-03 0.009062 0.194E-04 22521.4490 1622 -193.535691 0.116E-03 0.345763 0.723E-03 0.009062 0.194E-04 22541.5449 1625 -193.535690 0.116E-03 0.345759 0.722E-03 0.009062 0.193E-04 22547.3445 1626 -193.535690 0.116E-03 0.345755 0.721E-03 0.009062 0.193E-04 22549.2119 1627 -193.535691 0.116E-03 0.345764 0.721E-03 0.009063 0.193E-04 22555.6585 1628 -193.535691 0.116E-03 0.345761 0.720E-03 0.009062 0.193E-04 22559.0836 1632 -193.535685 0.116E-03 0.345715 0.720E-03 0.009062 0.193E-04 22581.1890 1633 -193.535683 0.116E-03 0.345704 0.720E-03 0.009061 0.193E-04 22582.2897 1638 -193.535680 0.115E-03 0.345681 0.718E-03 0.009061 0.192E-04 22594.1188 1643 -193.535672 0.115E-03 0.345633 0.716E-03 0.009059 0.192E-04 22607.3168 1646 -193.535672 0.115E-03 0.345641 0.715E-03 0.009059 0.192E-04 22617.2928 1647 -193.535671 0.115E-03 0.345634 0.715E-03 0.009059 0.192E-04 22630.0994 1657 -193.535693 0.115E-03 0.345785 0.716E-03 0.009063 0.192E-04 22650.6842 1661 -193.535690 0.115E-03 0.345764 0.715E-03 0.009062 0.191E-04 22652.8563 1662 -193.535689 0.115E-03 0.345761 0.715E-03 0.009062 0.191E-04 22669.7605 1666 -193.535690 0.115E-03 0.345764 0.713E-03 0.009062 0.191E-04 22671.6594 1674 -193.535689 0.114E-03 0.345767 0.712E-03 0.009062 0.191E-04 22686.4750 1682 -193.535702 0.114E-03 0.345832 0.709E-03 0.009064 0.190E-04 22703.8514 1684 -193.535701 0.114E-03 0.345824 0.708E-03 0.009064 0.190E-04 22715.9925 1685 -193.535701 0.114E-03 0.345824 0.708E-03 0.009064 0.190E-04 22725.5899 1691 -193.535699 0.113E-03 0.345812 0.705E-03 0.009064 0.189E-04 22746.9793 1694 -193.535700 0.113E-03 0.345813 0.704E-03 0.009064 0.189E-04 22759.5187 1697 -193.535708 0.113E-03 0.345858 0.704E-03 0.009065 0.189E-04 22779.6289 1700 -193.535708 0.113E-03 0.345862 0.703E-03 0.009065 0.188E-04 22781.5765 1705 -193.535699 0.113E-03 0.345806 0.703E-03 0.009064 0.188E-04 22802.5511 1714 -193.535715 0.113E-03 0.345909 0.702E-03 0.009066 0.188E-04 22814.6691 1715 -193.535713 0.113E-03 0.345903 0.702E-03 0.009066 0.188E-04 22817.9308 1717 -193.535713 0.113E-03 0.345898 0.701E-03 0.009066 0.188E-04 22828.4625 1720 -193.535706 0.113E-03 0.345848 0.701E-03 0.009065 0.188E-04 22837.2313 1724 -193.535714 0.112E-03 0.345898 0.700E-03 0.009066 0.187E-04 22852.1604 1727 -193.535717 0.112E-03 0.345915 0.699E-03 0.009067 0.187E-04 22866.0983 1730 -193.535728 0.112E-03 0.345986 0.699E-03 0.009069 0.187E-04 22873.6952 1733 -193.535724 0.112E-03 0.345966 0.699E-03 0.009068 0.187E-04 22888.5583 1735 -193.535724 0.112E-03 0.345965 0.698E-03 0.009068 0.187E-04 22889.9228 1742 -193.535714 0.112E-03 0.345898 0.696E-03 0.009066 0.186E-04 22911.8929 1748 -193.535712 0.112E-03 0.345889 0.697E-03 0.009066 0.186E-04 22926.1572 1754 -193.535707 0.112E-03 0.345866 0.695E-03 0.009065 0.186E-04 22940.3505 1755 -193.535707 0.112E-03 0.345858 0.695E-03 0.009065 0.186E-04 22956.0320 1765 -193.535699 0.111E-03 0.345813 0.694E-03 0.009064 0.186E-04 22964.4779 1767 -193.535698 0.111E-03 0.345813 0.694E-03 0.009063 0.186E-04 22975.0649 1768 -193.535700 0.111E-03 0.345824 0.694E-03 0.009064 0.186E-04 22982.9177 1770 -193.535703 0.111E-03 0.345846 0.693E-03 0.009064 0.185E-04 22997.2048 1771 -193.535701 0.111E-03 0.345834 0.693E-03 0.009064 0.185E-04 22998.4425 1772 -193.535698 0.111E-03 0.345816 0.693E-03 0.009063 0.185E-04 23004.7573 1776 -193.535698 0.111E-03 0.345815 0.693E-03 0.009063 0.185E-04 23015.2087 1784 -193.535686 0.111E-03 0.345739 0.692E-03 0.009061 0.185E-04 23032.6753 1785 -193.535685 0.111E-03 0.345734 0.691E-03 0.009061 0.185E-04 23042.0610 1787 -193.535682 0.111E-03 0.345718 0.691E-03 0.009061 0.185E-04 23066.4762 1796 -193.535685 0.111E-03 0.345735 0.690E-03 0.009061 0.184E-04 23076.4211 1800 -193.535680 0.110E-03 0.345704 0.689E-03 0.009061 0.184E-04 23093.9235 1807 -193.535689 0.110E-03 0.345753 0.687E-03 0.009062 0.184E-04 23103.9355 1810 -193.535688 0.110E-03 0.345750 0.686E-03 0.009062 0.183E-04 23116.8270 1813 -193.535688 0.110E-03 0.345747 0.685E-03 0.009062 0.183E-04 23120.7368 1814 -193.535691 0.110E-03 0.345765 0.685E-03 0.009063 0.183E-04 23206.2404 1865 -193.535685 0.108E-03 0.345723 0.672E-03 0.009062 0.179E-04 23210.5240 1866 -193.535685 0.108E-03 0.345723 0.672E-03 0.009062 0.179E-04 23213.5564 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 9.063937195550023E-003 ------- .. >>>>> [ RES MEM : 30.620754 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24821.597335 s ] [ CPU TIME: 3066788.519163 s ] <<<<< .. * Number of generators 41942971 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 30.620754 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24822.496120 s ] [ CPU TIME: 3066789.416925 s ] <<<<< .. * Number of selectors 41942971 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9250088406933574 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.48069502 # PT2 -0.05500404 0.00010775 # rPT2 -0.05450996 0.00010678 # # E+PT2 -193.53569906 0.00010775 # E+rPT2 -193.53520498 0.00010678 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 5.423801741700767E-003 E = -193.480695019473 Variance = 0.345811489747610 +/- 6.721269123710045E-004 PT norm = 9.520471204488790E-002 +/- 9.422017970604620E-005 PT2 = -5.500403854182230E-002 +/- 1.077487639357823E-004 rPT2 = -5.450996365472417E-002 +/- 1.067809084875672E-004 E+PT2 = -193.535699058015 +/- 1.077487639357823E-004 E+rPT2 = -193.535204983128 +/- 1.067809084875672E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 32.183247 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24841.339683 s ] [ CPU TIME: 3068857.050265 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 = 156.890015977043 Ven = -763.046118227021 Vee = 219.317047257033 Vecp = 0.000000000000000E+000 T = 193.358359973472 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 32.183292 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24897.683904 s ] [ CPU TIME: 3076068.517886 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 32.183296 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24897.698471 s ] [ CPU TIME: 3076070.367013 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 32.183296 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24897.718834 s ] [ CPU TIME: 3076072.947119 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 32.183296 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24897.857533 s ] [ CPU TIME: 3076090.543493 s ] <<<<< .. * Number of unique alpha determinants 2041479 * Number of unique beta determinants 2043144 .. >>>>> [ RES MEM : 43.831726 GB ] [ VIRT MEM : 61.426556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26297.458690 s ] [ CPU TIME: 3215098.165685 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 128.2244716323912 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4806950195 0.005424 0.182E-02 1 -193.4905212911 0.004919 0.680E-04 2 -193.4906471370 0.004838 0.471E-05 3 -193.4906623273 0.004837 0.922E-06 4 -193.4906652190 0.004829 0.196E-06 5 -193.4906658093 0.004821 0.374E-07 6 -193.4906659197 0.004819 0.746E-08 7 -193.4906659418 0.004820 0.144E-08 8 -193.4906659461 0.004820 0.280E-09 9 -193.4906659469 0.004820 0.532E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 127.634720 GB ] [ VIRT MEM : 174.148987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38227.136814 s ] [ CPU TIME: 4412165.649414 s ] <<<<< .. .. >>>>> [ RES MEM : 43.259663 GB ] [ VIRT MEM : 60.711468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38234.097543 s ] [ CPU TIME: 4412172.572888 s ] <<<<< .. * Energy of state 1 -193.4906659469453 * S^2 of state 1 0.4820300791262811E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 43.251545 GB ] [ VIRT MEM : 60.711468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38633.323513 s ] [ CPU TIME: 4415634.230509 s ] <<<<< .. * Number of generators 83885968 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 41.437023 GB ] [ VIRT MEM : 55.038620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38662.493630 s ] [ CPU TIME: 4416441.546877 s ] <<<<< .. * Number of selectors 83885968 * pt2_n_tasks_max 638 * PT2 Energy denominator -193.4906659469453 .. >>>>> [ RES MEM : 54.114311 GB ] [ VIRT MEM : 68.511112 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38720.460253 s ] [ CPU TIME: 4422131.559370 s ] <<<<< .. * Number of generators 83885968 * Number of comb teeth 100 .. >>>>> [ RES MEM : 54.114311 GB ] [ VIRT MEM : 68.511112 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38722.353128 s ] [ CPU TIME: 4422133.451727 s ] <<<<< .. * Number of selectors 83885968 * pt2_n_tasks_max 638 * Number of tasks 84828091 * Number of fragmented tasks 21708 * Number of threads for PT2 128 * Memory (Gb) 50.75176107645035 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.536575 0.229E-02 0.297378 0.138E-01 0.007357 0.391E-03 2290.1286 4 -193.539219 0.328E-02 0.313359 0.198E-01 0.007806 0.559E-03 2904.7309 5 -193.538669 0.255E-02 0.309599 0.155E-01 0.007729 0.430E-03 3454.0033 6 -193.538570 0.205E-02 0.309481 0.125E-01 0.007705 0.347E-03 4037.7522 7 -193.537165 0.226E-02 0.301115 0.136E-01 0.007467 0.383E-03 4526.8581 8 -193.537671 0.202E-02 0.304670 0.123E-01 0.007534 0.337E-03 5083.1891 9 -193.538079 0.182E-02 0.306863 0.110E-01 0.007608 0.306E-03 5655.8820 10 -193.537708 0.167E-02 0.304553 0.101E-01 0.007542 0.281E-03 5808.8225 11 -193.538319 0.163E-02 0.308507 0.998E-02 0.007639 0.272E-03 5942.8802 12 -193.537781 0.158E-02 0.305007 0.977E-02 0.007553 0.263E-03 6342.7998 13 -193.537836 0.145E-02 0.305204 0.897E-02 0.007566 0.242E-03 6595.1749 14 -193.538130 0.138E-02 0.306312 0.837E-02 0.007632 0.233E-03 6978.7723 15 -193.538456 0.132E-02 0.308655 0.813E-02 0.007675 0.221E-03 7424.3193 17 -193.538985 0.149E-02 0.311887 0.917E-02 0.007763 0.248E-03 7488.7419 18 -193.538968 0.140E-02 0.312206 0.865E-02 0.007752 0.234E-03 7819.9723 19 -193.539042 0.133E-02 0.312746 0.819E-02 0.007761 0.221E-03 8237.0774 20 -193.539286 0.128E-02 0.314407 0.795E-02 0.007797 0.213E-03 8732.7512 21 -193.539173 0.122E-02 0.314014 0.756E-02 0.007772 0.204E-03 8789.2829 22 -193.539052 0.117E-02 0.313248 0.725E-02 0.007750 0.196E-03 8890.5489 23 -193.539023 0.112E-02 0.312991 0.693E-02 0.007748 0.187E-03 9038.4197 24 -193.539321 0.111E-02 0.315295 0.703E-02 0.007785 0.183E-03 9287.0736 25 -193.539546 0.109E-02 0.316556 0.686E-02 0.007827 0.180E-03 9474.1254 26 -193.539366 0.106E-02 0.315275 0.672E-02 0.007800 0.175E-03 9529.1182 27 -193.539241 0.103E-02 0.314540 0.650E-02 0.007778 0.170E-03 9955.1118 28 -193.539323 0.997E-03 0.315332 0.631E-02 0.007786 0.164E-03 10370.0850 29 -193.539446 0.970E-03 0.316141 0.614E-02 0.007805 0.159E-03 10775.8508 30 -193.539221 0.964E-03 0.314586 0.614E-02 0.007772 0.157E-03 11176.7222 31 -193.539030 0.952E-03 0.313479 0.604E-02 0.007740 0.156E-03 11224.5024 32 -193.538672 0.989E-03 0.311095 0.632E-02 0.007684 0.161E-03 11609.8427 33 -193.538468 0.981E-03 0.309800 0.627E-02 0.007650 0.160E-03 11746.9720 34 -193.538716 0.984E-03 0.311051 0.621E-02 0.007700 0.163E-03 12173.2925 35 -193.538450 0.992E-03 0.309467 0.623E-02 0.007654 0.164E-03 12299.8442 36 -193.538356 0.969E-03 0.308956 0.608E-02 0.007638 0.161E-03 12552.6560 37 -193.538320 0.943E-03 0.308739 0.592E-02 0.007631 0.156E-03 12631.7551 38 -193.538434 0.924E-03 0.309408 0.580E-02 0.007650 0.153E-03 12672.8182 39 -193.538441 0.900E-03 0.309681 0.565E-02 0.007645 0.149E-03 12826.0608 40 -193.538339 0.883E-03 0.309142 0.553E-02 0.007626 0.147E-03 12990.6660 41 -193.538309 0.862E-03 0.308746 0.541E-02 0.007626 0.143E-03 13385.6976 42 -193.538241 0.844E-03 0.308228 0.531E-02 0.007616 0.140E-03 13742.8151 43 -193.538314 0.828E-03 0.308873 0.523E-02 0.007624 0.137E-03 14072.2535 44 -193.538114 0.833E-03 0.307713 0.524E-02 0.007590 0.138E-03 14141.7337 45 -193.538077 0.815E-03 0.307562 0.512E-02 0.007582 0.135E-03 14325.2360 46 -193.537986 0.802E-03 0.307034 0.503E-02 0.007567 0.133E-03 14332.7168 47 -193.537942 0.786E-03 0.306684 0.494E-02 0.007561 0.130E-03 14654.9373 48 -193.537902 0.771E-03 0.306458 0.484E-02 0.007554 0.128E-03 14829.7043 49 -193.537816 0.759E-03 0.305968 0.476E-02 0.007540 0.126E-03 14979.2334 50 -193.537849 0.746E-03 0.306216 0.468E-02 0.007543 0.124E-03 15192.3785 51 -193.537889 0.732E-03 0.306366 0.459E-02 0.007552 0.121E-03 15288.4640 52 -193.537913 0.718E-03 0.306547 0.451E-02 0.007556 0.119E-03 15479.3955 54 -193.538011 0.696E-03 0.307373 0.442E-02 0.007567 0.115E-03 15706.0230 55 -193.538048 0.684E-03 0.307629 0.434E-02 0.007572 0.113E-03 15806.4106 56 -193.537950 0.679E-03 0.306954 0.432E-02 0.007558 0.112E-03 15836.1358 58 -193.538035 0.660E-03 0.307700 0.420E-02 0.007567 0.109E-03 16028.3835 59 -193.538015 0.649E-03 0.307591 0.413E-02 0.007563 0.107E-03 16041.6594 60 -193.537845 0.660E-03 0.306508 0.421E-02 0.007536 0.109E-03 16143.0961 61 -193.537747 0.656E-03 0.306005 0.417E-02 0.007517 0.108E-03 16333.8880 62 -193.537752 0.646E-03 0.306106 0.410E-02 0.007516 0.107E-03 16354.8765 63 -193.537666 0.641E-03 0.305582 0.407E-02 0.007502 0.106E-03 16593.0285 64 -193.537663 0.631E-03 0.305568 0.401E-02 0.007501 0.104E-03 16644.3587 65 -193.537532 0.635E-03 0.304731 0.403E-02 0.007481 0.105E-03 16693.5837 66 -193.537429 0.634E-03 0.304055 0.403E-02 0.007464 0.104E-03 16704.8134 67 -193.537394 0.625E-03 0.303783 0.398E-02 0.007460 0.103E-03 16842.7305 68 -193.537421 0.617E-03 0.303833 0.392E-02 0.007467 0.102E-03 16927.7033 69 -193.537418 0.608E-03 0.303921 0.386E-02 0.007465 0.100E-03 17032.1268 70 -193.537454 0.600E-03 0.304244 0.382E-02 0.007468 0.987E-04 17049.2427 71 -193.537448 0.592E-03 0.304101 0.377E-02 0.007469 0.973E-04 17255.0924 72 -193.537438 0.583E-03 0.304106 0.372E-02 0.007467 0.960E-04 17288.2197 73 -193.537487 0.577E-03 0.304528 0.369E-02 0.007472 0.948E-04 17319.7945 74 -193.537410 0.574E-03 0.304019 0.367E-02 0.007461 0.942E-04 17547.6695 75 -193.537548 0.583E-03 0.304901 0.373E-02 0.007482 0.954E-04 17563.9662 76 -193.537572 0.576E-03 0.304944 0.368E-02 0.007489 0.944E-04 17642.4147 77 -193.537709 0.585E-03 0.305890 0.376E-02 0.007509 0.953E-04 17812.8044 78 -193.537717 0.577E-03 0.305857 0.371E-02 0.007512 0.941E-04 17886.2882 79 -193.537641 0.575E-03 0.305375 0.369E-02 0.007500 0.936E-04 17956.4252 80 -193.537670 0.568E-03 0.305593 0.365E-02 0.007504 0.925E-04 18136.7949 81 -193.537676 0.561E-03 0.305652 0.360E-02 0.007504 0.914E-04 18201.8470 82 -193.537720 0.556E-03 0.306005 0.358E-02 0.007510 0.905E-04 18227.5804 83 -193.537722 0.549E-03 0.305962 0.353E-02 0.007512 0.894E-04 18271.8760 84 -193.537651 0.547E-03 0.305567 0.351E-02 0.007499 0.892E-04 18451.8981 85 -193.537703 0.543E-03 0.305885 0.349E-02 0.007508 0.886E-04 18489.5162 86 -193.537757 0.540E-03 0.306270 0.347E-02 0.007515 0.878E-04 18648.1372 87 -193.537787 0.534E-03 0.306475 0.343E-02 0.007520 0.870E-04 18770.8142 88 -193.537830 0.530E-03 0.306757 0.341E-02 0.007527 0.862E-04 18784.9036 89 -193.537771 0.527E-03 0.306343 0.339E-02 0.007518 0.857E-04 18867.8023 90 -193.537867 0.530E-03 0.307017 0.342E-02 0.007532 0.860E-04 18914.1440 91 -193.537778 0.532E-03 0.306520 0.342E-02 0.007517 0.864E-04 19100.8511 92 -193.537760 0.526E-03 0.306402 0.339E-02 0.007514 0.855E-04 19202.8896 93 -193.537788 0.522E-03 0.306551 0.335E-02 0.007519 0.848E-04 19238.2155 94 -193.537760 0.517E-03 0.306365 0.332E-02 0.007514 0.840E-04 19329.8108 95 -193.537837 0.517E-03 0.306881 0.333E-02 0.007526 0.839E-04 19364.3207 96 -193.537933 0.521E-03 0.307459 0.334E-02 0.007542 0.846E-04 19462.6128 97 -193.537936 0.515E-03 0.307491 0.331E-02 0.007543 0.838E-04 19575.7357 98 -193.538043 0.521E-03 0.308235 0.336E-02 0.007559 0.845E-04 19646.8359 99 -193.538081 0.517E-03 0.308486 0.333E-02 0.007564 0.838E-04 19661.4995 100 -193.538083 0.512E-03 0.308520 0.330E-02 0.007564 0.830E-04 19705.4073 101 -193.538177 0.516E-03 0.309061 0.331E-02 0.007581 0.839E-04 19826.0077 102 -193.538150 0.511E-03 0.308893 0.328E-02 0.007576 0.832E-04 19841.9706 103 -193.538131 0.507E-03 0.308723 0.325E-02 0.007575 0.824E-04 19913.6316 104 -193.538207 0.508E-03 0.309187 0.326E-02 0.007587 0.826E-04 20004.1734 105 -193.538242 0.504E-03 0.309381 0.323E-02 0.007594 0.821E-04 20129.2424 106 -193.538212 0.500E-03 0.309187 0.321E-02 0.007589 0.815E-04 20187.3390 107 -193.538247 0.497E-03 0.309294 0.318E-02 0.007597 0.812E-04 20248.0362 108 -193.538295 0.495E-03 0.309562 0.316E-02 0.007606 0.809E-04 20249.7711 109 -193.538232 0.494E-03 0.309185 0.315E-02 0.007595 0.809E-04 20361.6203 110 -193.538212 0.490E-03 0.309094 0.313E-02 0.007592 0.802E-04 20382.7730 111 -193.538182 0.487E-03 0.308890 0.311E-02 0.007587 0.796E-04 20481.8020 112 -193.538163 0.483E-03 0.308816 0.308E-02 0.007583 0.790E-04 20549.9782 113 -193.538138 0.479E-03 0.308645 0.306E-02 0.007579 0.784E-04 20643.4781 114 -193.538125 0.475E-03 0.308561 0.303E-02 0.007577 0.777E-04 20735.8845 115 -193.538150 0.471E-03 0.308715 0.301E-02 0.007581 0.772E-04 20770.8260 116 -193.538116 0.469E-03 0.308428 0.300E-02 0.007578 0.766E-04 20835.2866 118 -193.538154 0.464E-03 0.308833 0.297E-02 0.007581 0.756E-04 20894.4557 119 -193.538191 0.461E-03 0.309055 0.296E-02 0.007587 0.752E-04 20973.0183 120 -193.538243 0.460E-03 0.309420 0.295E-02 0.007594 0.749E-04 21088.7186 121 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