7057 lines
462 KiB
Plaintext
7057 lines
462 KiB
Plaintext
Date: 04/03/2021 17:31:18
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===============
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Quantum Package
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===============
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Git Commit: Fixing zmq bug
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Git Date : Tue Mar 2 14:27:22 2021 +0100
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Git SHA1 : ee9f4516b39d8dd8fa2476d3d5d738bacfd91718
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EZFIO Dir : CBD_D4h
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Task server running : tcp://172.28.1.68:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009235 GB ] [ VIRT MEM : 0.141872 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000571 s ] [ CPU TIME: 0.015730 s ] <<<<< ..
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* mo_num 80
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MO map initialized: 5250420
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011009 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.112676 s ] [ CPU TIME: 4.671344 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011299 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181731 s ] [ CPU TIME: 8.193179 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011299 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190643 s ] [ CPU TIME: 8.825341 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011299 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.196575 s ] [ CPU TIME: 9.245988 s ] <<<<< ..
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AO map initialized : 6374235
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011456 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.213006 s ] [ CPU TIME: 10.406245 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011456 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.214496 s ] [ CPU TIME: 10.512044 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011456 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.215070 s ] [ CPU TIME: 10.553609 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011543 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.218427 s ] [ CPU TIME: 10.772082 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011562 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.231107 s ] [ CPU TIME: 11.644544 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011589 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.253777 s ] [ CPU TIME: 13.209024 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011589 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.316656 s ] [ CPU TIME: 17.600834 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.861340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.319205 s ] [ CPU TIME: 17.773835 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013187 GB ] [ VIRT MEM : 4.999184 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.358739 s ] [ CPU TIME: 19.380194 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013390 GB ] [ VIRT MEM : 5.006020 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.360836 s ] [ CPU TIME: 19.438680 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013462 GB ] [ VIRT MEM : 5.006020 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.363289 s ] [ CPU TIME: 19.601089 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013470 GB ] [ VIRT MEM : 5.006020 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.365659 s ] [ CPU TIME: 19.758095 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013474 GB ] [ VIRT MEM : 5.006020 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.368206 s ] [ CPU TIME: 19.926553 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0747 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 36.4700183868408 MB
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Number of AO integrals : 3216079
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cpu time : 97.6411360000000 s
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wall time : 1.63163399696350 s ( x 59.8425481337799 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.063774 GB ] [ VIRT MEM : 5.104759 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.829941 s ] [ CPU TIME: 107.013147 s ] <<<<< ..
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Read mo_coef
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Buffers : 17.57608 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.298000 GB ] [ VIRT MEM : 6.016899 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.868731 s ] [ CPU TIME: 109.133865 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.321163 GB ] [ VIRT MEM : 6.016899 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.870643 s ] [ CPU TIME: 109.268597 s ] <<<<< ..
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9.523809 % in 3.60906100273132 s 89.1649932861328 MB
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Molecular integrals provided:
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Size of MO map 88.5675354003906 MB
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Number of MO integrals: 3960082
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cpu time : 283.573915000000 s
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wall time : 4.30207991600037 s ( x 65.9155386549950 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.763996 GB ] [ VIRT MEM : 5.885231 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.145978 s ] [ CPU TIME: 391.577234 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.763996 GB ] [ VIRT MEM : 5.885231 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.146977 s ] [ CPU TIME: 391.648232 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 421
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.763996 GB ] [ VIRT MEM : 5.885231 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.149145 s ] [ CPU TIME: 391.802136 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.763996 GB ] [ VIRT MEM : 5.885231 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.149747 s ] [ CPU TIME: 391.845216 s ] <<<<< ..
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* Dimension of the psi arrays 100000
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.767212 GB ] [ VIRT MEM : 5.888218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.159343 s ] [ CPU TIME: 392.435444 s ] <<<<< ..
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Read psi_coef 421 2
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.768726 GB ] [ VIRT MEM : 5.888218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.165172 s ] [ CPU TIME: 392.817702 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.768726 GB ] [ VIRT MEM : 5.888218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.165786 s ] [ CPU TIME: 392.861850 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 1.135578 GB ] [ VIRT MEM : 7.773533 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.481235 s ] [ CPU TIME: 415.490261 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 1.135578 GB ] [ VIRT MEM : 7.773533 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.482115 s ] [ CPU TIME: 415.549158 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 1.135578 GB ] [ VIRT MEM : 7.773533 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.483115 s ] [ CPU TIME: 415.614388 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.138428 GB ] [ VIRT MEM : 7.839752 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.494910 s ] [ CPU TIME: 416.442446 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.138428 GB ] [ VIRT MEM : 7.839752 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.538864 s ] [ CPU TIME: 419.555781 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.138428 GB ] [ VIRT MEM : 7.839752 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.539826 s ] [ CPU TIME: 419.624022 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 1.138672 GB ] [ VIRT MEM : 7.839752 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.568261 s ] [ CPU TIME: 421.637641 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 1.149094 GB ] [ VIRT MEM : 7.839752 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.637508 s ] [ CPU TIME: 426.531965 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.149094 GB ] [ VIRT MEM : 7.839752 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.637778 s ] [ CPU TIME: 426.551914 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981956028893
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.149094 GB ] [ VIRT MEM : 7.839752 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.638423 s ] [ CPU TIME: 426.596686 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 1.154922 GB ] [ VIRT MEM : 7.849072 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.658853 s ] [ CPU TIME: 428.022796 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.155228 GB ] [ VIRT MEM : 7.849136 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.720002 s ] [ CPU TIME: 432.270026 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.155228 GB ] [ VIRT MEM : 7.849136 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.720995 s ] [ CPU TIME: 432.340336 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 1.155228 GB ] [ VIRT MEM : 7.849136 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.721639 s ] [ CPU TIME: 432.385806 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.155228 GB ] [ VIRT MEM : 7.849136 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.722251 s ] [ CPU TIME: 432.429339 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.155228 GB ] [ VIRT MEM : 7.849136 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.722900 s ] [ CPU TIME: 432.474686 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.155228 GB ] [ VIRT MEM : 7.849136 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.723519 s ] [ CPU TIME: 432.518227 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.155228 GB ] [ VIRT MEM : 7.849136 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.724164 s ] [ CPU TIME: 432.564001 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.155228 GB ] [ VIRT MEM : 7.849136 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.724788 s ] [ CPU TIME: 432.607674 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 1.155228 GB ] [ VIRT MEM : 7.849136 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.725394 s ] [ CPU TIME: 432.650344 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 1.155228 GB ] [ VIRT MEM : 7.849136 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.726008 s ] [ CPU TIME: 432.694014 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of configurations 211
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.. >>>>> [ RES MEM : 1.176170 GB ] [ VIRT MEM : 7.887314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.729793 s ] [ CPU TIME: 432.952309 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.176170 GB ] [ VIRT MEM : 7.887314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.730464 s ] [ CPU TIME: 432.999566 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.176170 GB ] [ VIRT MEM : 7.887314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.731121 s ] [ CPU TIME: 433.046210 s ] <<<<< ..
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!!!!!!!! WARNING !!!!!!!!!
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Within the 421 determinants selected
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and the 16 states requested
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We did not find only states with S^2 values close to 0.000000000000000E+000
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We will then set the first N_states eigenvectors of the H matrix
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as the CI_eigenvectors
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You should consider more states and maybe ask for s2_eig to be .True. or just
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enlarge the CI space
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.. >>>>> [ RES MEM : 1.276634 GB ] [ VIRT MEM : 8.049271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.874496 s ] [ CPU TIME: 443.173200 s ] <<<<< ..
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* Energy of state 1 -153.5997638892554
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* S^2 of state 1 0.3627564546707153E-25
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* Energy of state 2 -153.5806978401122
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* S^2 of state 2 0.6849079705746109E-24
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* Saved determinants 421
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 1.276806 GB ] [ VIRT MEM : 8.049641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.976205 s ] [ CPU TIME: 450.071630 s ] <<<<< ..
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* Number of generators 419
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* Number of comb teeth 1
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 1.276806 GB ] [ VIRT MEM : 8.049641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.976845 s ] [ CPU TIME: 450.117257 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 1.276806 GB ] [ VIRT MEM : 8.049641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.977527 s ] [ CPU TIME: 450.165502 s ] <<<<< ..
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Using 1/c_max^2 weight in selection
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# Total weight 1.000000 2.032768
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 1.276806 GB ] [ VIRT MEM : 8.049641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.978375 s ] [ CPU TIME: 450.224662 s ] <<<<< ..
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* Number of unique beta determinants 211
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* Number of unique alpha determinants 211
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.. >>>>> [ RES MEM : 1.277546 GB ] [ VIRT MEM : 8.054142 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.979888 s ] [ CPU TIME: 450.331850 s ] <<<<< ..
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* Number of selectors 419
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.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
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.. >>>>> [ RES MEM : 1.282558 GB ] [ VIRT MEM : 8.064705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.985993 s ] [ CPU TIME: 450.763791 s ] <<<<< ..
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* Number of core MOs 4
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -153.5997638892554
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* PT2 Energy denominator -153.5806978401122
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* Estimated memory/thread (Gb) 0.6273388862609863E-04
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* Number of active MOs 76
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80
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* Number of virtual MOs 0
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|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.287048 GB ] [ VIRT MEM : 8.071987 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.009484 s ] [ CPU TIME: 451.953532 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.287769 GB ] [ VIRT MEM : 8.071987 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.012832 s ] [ CPU TIME: 452.056600 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.287769 GB ] [ VIRT MEM : 8.071987 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.013697 s ] [ CPU TIME: 452.113330 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.287769 GB ] [ VIRT MEM : 8.071987 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.014522 s ] [ CPU TIME: 452.167578 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.287769 GB ] [ VIRT MEM : 8.071987 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.015331 s ] [ CPU TIME: 452.220088 s ] <<<<< ..
|
|
|
|
Overlap of perturbed states:
|
|
1.25161385819161 -5.407373525627493E-004
|
|
-5.407373525627493E-004 0.344979934499210
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 2.032768
|
|
* Correlation ratio 0.1113682900969251E-02
|
|
|
|
Summary at N_det = 421
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.59976389 -153.58069784
|
|
# Excit. (au) 0.00000000 0.01906605
|
|
# Excit. (eV) 0.00000000 0.51881383
|
|
# PT2 -0.75612066 0.00000000 -0.67401259 0.00000000
|
|
# rPT2 -0.33581276 0.00000000 -0.50113208 0.00000000
|
|
#
|
|
# E+PT2 -154.35588455 0.00000000 -154.25471043 0.00000000
|
|
# E+rPT2 -153.93557665 0.00000000 -154.08182992 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.10117412 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 2.75308898 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 421
|
|
N_states = 2
|
|
N_cfg = 211
|
|
|
|
* State 1
|
|
< S^2 > = 3.627564546707153E-026
|
|
E = -153.599763889255
|
|
Variance = 1.58819733352199 +/- 0.000000000000000E+000
|
|
PT norm = 1.11875549526767 +/- 0.000000000000000E+000
|
|
PT2 = -0.756120658489181 +/- 0.000000000000000E+000
|
|
rPT2 = -0.335812757475415 +/- 0.000000000000000E+000
|
|
E+PT2 = -154.355884547745 +/- 0.000000000000000E+000
|
|
E+rPT2 = -153.935576646731 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 6.849079705746109E-025
|
|
E = -153.580697840112
|
|
Variance = 1.57160746174596 +/- 0.000000000000000E+000
|
|
PT norm = 0.587349925086579 +/- 0.000000000000000E+000
|
|
PT2 = -0.674012592433863 +/- 0.000000000000000E+000
|
|
rPT2 = -0.501132080223059 +/- 0.000000000000000E+000
|
|
E+PT2 = -154.254710432546 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.081829920335 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 1.906604914313448E-002 0.518813825616503
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.101174115198452 2.75308897849846
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = -0.146253273604501 -3.97975583814183
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.293240 GB ] [ VIRT MEM : 8.087635 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.629663 s ] [ CPU TIME: 540.022708 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 = 99.4498195602889
|
|
Ven = -555.986709877112
|
|
Vee = 149.505644983649
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.431481443919
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -556.417762530246
|
|
Vee = 149.758616677133
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.628628452711
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.298607 GB ] [ VIRT MEM : 8.086304 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.690433 s ] [ CPU TIME: 544.304527 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.298611 GB ] [ VIRT MEM : 8.086304 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.705869 s ] [ CPU TIME: 545.373697 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.298618 GB ] [ VIRT MEM : 8.086304 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.709036 s ] [ CPU TIME: 545.583849 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.298618 GB ] [ VIRT MEM : 8.086304 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.740394 s ] [ CPU TIME: 547.752302 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 393
|
|
* Number of unique beta determinants 393
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.299286 GB ] [ VIRT MEM : 8.086304 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.755563 s ] [ CPU TIME: 548.840045 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.299286 GB ] [ VIRT MEM : 8.086304 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.756217 s ] [ CPU TIME: 548.887094 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.299286 GB ] [ VIRT MEM : 8.086304 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.756860 s ] [ CPU TIME: 548.932969 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.299286 GB ] [ VIRT MEM : 8.086304 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.757548 s ] [ CPU TIME: 548.982002 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.299286 GB ] [ VIRT MEM : 8.086304 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.757823 s ] [ CPU TIME: 549.001987 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 1020
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.9080030024051666E-02
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.6392047891 1.986330 0.215E+00 -153.5997638893 0.000000 0.184E+02
|
|
1 -153.7600394144 1.998794 0.174E-02 -153.7013301241 0.000064 0.148E-02
|
|
2 -153.7627627757 1.999803 0.120E-03 -153.7445050212 0.000401 0.295E-02
|
|
3 -153.7629502166 1.999969 0.109E-04 -153.7482267985 0.000026 0.993E-04
|
|
4 -153.7629715068 1.999996 0.153E-05 -153.7483612329 0.000003 0.865E-05
|
|
5 -153.7629742477 1.999999 0.194E-06 -153.7483743239 0.000000 0.699E-06
|
|
6 -153.7629745993 2.000000 0.204E-07 -153.7483754533 0.000000 0.859E-07
|
|
7 -153.7629746404 2.000000 0.219E-08 -153.7483756035 0.000000 0.103E-07
|
|
8 -153.7629746440 2.000000 0.200E-09 -153.7483756230 0.000000 0.109E-08
|
|
9 -153.7629746444 2.000000 0.172E-10 -153.7483756248 -0.000000 0.740E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.316990 GB ] [ VIRT MEM : 8.230247 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.916946 s ] [ CPU TIME: 560.376435 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.316990 GB ] [ VIRT MEM : 8.230247 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.917257 s ] [ CPU TIME: 560.400020 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.7629746443710
|
|
* S^2 of state 1 1.999999987459621
|
|
* Energy of state 2 -153.7483756247727
|
|
* S^2 of state 2 -0.3629250635272259E-10
|
|
* Saved determinants 1020
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 1.317093 GB ] [ VIRT MEM : 8.230247 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11.031915 s ] [ CPU TIME: 567.797996 s ] <<<<< ..
|
|
|
|
* Number of generators 1012
|
|
* Number of comb teeth 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.713349 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 1.317093 GB ] [ VIRT MEM : 8.230247 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11.033375 s ] [ CPU TIME: 567.901662 s ] <<<<< ..
|
|
|
|
* Number of selectors 1012
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.7629746443710
|
|
* PT2 Energy denominator -153.7483756247727
|
|
* Estimated memory/thread (Gb) 0.1519918441772461E-03
|
|
Overlap of perturbed states:
|
|
0.178056860696587 6.409817269278903E-009
|
|
6.409817269278903E-009 0.185831114403639
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.713349 1.000000
|
|
* Correlation ratio 0.2987281814911946
|
|
|
|
Summary at N_det = 1020
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.76297464 -153.74837562
|
|
# Excit. (au) 0.00000000 0.01459902
|
|
# Excit. (eV) 0.00000000 0.39725971
|
|
# PT2 -0.45239766 0.00000000 -0.47333257 0.00000000
|
|
# rPT2 -0.38402022 0.00000000 -0.39915681 0.00000000
|
|
#
|
|
# E+PT2 -154.21537230 0.00000000 -154.22170819 0.00000000
|
|
# E+rPT2 -154.14699487 0.00000000 -154.14753244 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 -0.00633589 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 -0.17240841 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 1020
|
|
N_states = 2
|
|
N_cfg = 336
|
|
|
|
* State 1
|
|
< S^2 > = 1.99999998745962
|
|
E = -153.762974644371
|
|
Variance = 1.30469161145435 +/- 0.000000000000000E+000
|
|
PT norm = 0.421967843202047 +/- 0.000000000000000E+000
|
|
PT2 = -0.452397660207143 +/- 0.000000000000000E+000
|
|
rPT2 = -0.384020224575272 +/- 0.000000000000000E+000
|
|
E+PT2 = -154.215372304578 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.146994868946 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = -3.629250635272259E-011
|
|
E = -153.748375624773
|
|
Variance = 1.34364625548498 +/- 0.000000000000000E+000
|
|
PT norm = 0.431081331541554 +/- 0.000000000000000E+000
|
|
PT2 = -0.473332569755538 +/- 0.000000000000000E+000
|
|
rPT2 = -0.399156814158633 +/- 0.000000000000000E+000
|
|
E+PT2 = -154.221708194528 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.147532438931 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 1.459901959822218E-002 0.397259712861453
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = -6.335889950176254E-003 -0.172408414509923
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = -5.375699851447591E-004 -1.462803008823609E-002
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.007612844982
|
|
Vee = 149.893524555347
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.901294084975
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -556.868431349609
|
|
Vee = 149.817933799697
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.852302364850
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3358 -152.46283932
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.5011 -154.40470861 -1.94186928 -52.84097533
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 749
|
|
* Number of unique beta determinants 749
|
|
|
|
.. >>>>> [ RES MEM : 1.326374 GB ] [ VIRT MEM : 8.245884 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.429025 s ] [ CPU TIME: 766.445048 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 2466
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.1823341101408005E-01
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.7629746443 2.000000 0.406E-01 -153.7483756247 0.000000 0.344E-01
|
|
1 -153.8308598481 1.999913 0.696E-03 -153.8104195636 0.000055 0.494E-03
|
|
2 -153.8320570320 2.000000 0.195E-04 -153.8112197809 0.000002 0.128E-04
|
|
3 -153.8320899391 2.000000 0.119E-05 -153.8112410114 0.000000 0.712E-06
|
|
4 -153.8320916905 2.000000 0.765E-07 -153.8112422983 0.000000 0.101E-06
|
|
5 -153.8320918041 2.000000 0.410E-08 -153.8112425067 0.000000 0.115E-07
|
|
6 -153.8320918115 2.000000 0.348E-09 -153.8112425285 0.000000 0.143E-08
|
|
7 -153.8320918123 2.000000 0.471E-10 -153.8112425313 0.000000 0.146E-09
|
|
8 -153.8320918124 2.000000 0.453E-11 -153.8112425316 0.000000 0.151E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.338959 GB ] [ VIRT MEM : 8.255676 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.755394 s ] [ CPU TIME: 789.410099 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.334751 GB ] [ VIRT MEM : 8.249641 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.756361 s ] [ CPU TIME: 789.479177 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.8320918124126
|
|
* S^2 of state 1 1.999999946315636
|
|
* Energy of state 2 -153.8112425315850
|
|
* S^2 of state 2 0.5513323841118688E-10
|
|
* Saved determinants 2466
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 1.334751 GB ] [ VIRT MEM : 8.249641 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.866148 s ] [ CPU TIME: 795.296612 s ] <<<<< ..
|
|
|
|
* Number of generators 2448
|
|
* Number of comb teeth 73
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.811732 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 1.334751 GB ] [ VIRT MEM : 8.249641 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.874747 s ] [ CPU TIME: 795.905862 s ] <<<<< ..
|
|
|
|
* Number of selectors 2448
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.8320918124126
|
|
* PT2 Energy denominator -153.8112425315850
|
|
|
|
.. >>>>> [ RES MEM : 1.334751 GB ] [ VIRT MEM : 8.249641 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.879000 s ] [ CPU TIME: 796.207206 s ] <<<<< ..
|
|
|
|
* Number of generators 2071
|
|
* Number of comb teeth 43
|
|
|
|
.. >>>>> [ RES MEM : 1.334751 GB ] [ VIRT MEM : 8.249641 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.889320 s ] [ CPU TIME: 796.937722 s ] <<<<< ..
|
|
|
|
* Number of selectors 2071
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2071
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.3405472699552774E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.196685 0.444E-03 1.149509 0.211E-02 0.126279 0.108E-03 1.8905
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 1.332531 GB ] [ VIRT MEM : 8.244511 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.250525 s ] [ CPU TIME: 962.635978 s ] <<<<< ..
|
|
|
|
* Number of generators 1902
|
|
* Number of comb teeth 32
|
|
|
|
.. >>>>> [ RES MEM : 1.332531 GB ] [ VIRT MEM : 8.244511 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.262269 s ] [ CPU TIME: 963.468117 s ] <<<<< ..
|
|
|
|
* Number of selectors 1902
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1902
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.3404100812971592E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.194787 0.386E-03 1.185136 0.207E-02 0.136045 0.734E-04 5.8656
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
0.126324575714855 -4.028750930729778E-006
|
|
-4.028750930729778E-006 0.136081698426812
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 1.326378 GB ] [ VIRT MEM : 8.252148 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.349415 s ] [ CPU TIME: 1379.803054 s ] <<<<< ..
|
|
|
|
* Number of generators 2448
|
|
* Number of comb teeth 73
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.811732 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 1.326378 GB ] [ VIRT MEM : 8.252148 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.355527 s ] [ CPU TIME: 1380.222225 s ] <<<<< ..
|
|
|
|
* Number of selectors 2448
|
|
* pt2_n_tasks_max 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.811732 1.000000
|
|
* Correlation ratio 0.4181785894415364
|
|
|
|
Summary at N_det = 2466
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.83209181 -153.81124253
|
|
# Excit. (au) 0.00000000 0.02084928
|
|
# Excit. (eV) 0.00000000 0.56733805
|
|
# PT2 -0.36466342 0.00007821 -0.38373110 0.00000158
|
|
# rPT2 -0.32376406 0.00006944 -0.33776717 0.00000139
|
|
#
|
|
# E+PT2 -154.19675523 0.00007821 -154.19497364 0.00000158
|
|
# E+rPT2 -154.15585587 0.00006944 -154.14900971 0.00000139
|
|
# Excit. (au) 0.00000000 0.00011060 0.00178159 0.00007822
|
|
# Excit. (eV) 0.00000000 0.00300967 0.04847960 0.00212859
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 2466
|
|
N_states = 2
|
|
N_cfg = 564
|
|
|
|
* State 1
|
|
< S^2 > = 1.99999994631564
|
|
E = -153.832091812413
|
|
Variance = 1.14938923372568 +/- 3.790163156459230E-004
|
|
PT norm = 0.355421687175747 +/- 3.476232016555806E-005
|
|
PT2 = -0.364663415913858 +/- 7.820824702096651E-005
|
|
rPT2 = -0.323764058581793 +/- 6.943668699702248E-005
|
|
E+PT2 = -154.196755228326 +/- 7.820824702096651E-005
|
|
E+rPT2 = -154.155855870994 +/- 6.943668699702248E-005
|
|
|
|
* State 2
|
|
< S^2 > = 5.513323841118688E-011
|
|
E = -153.811242531585
|
|
Variance = 1.18614449242718 +/- 7.147454309713029E-006
|
|
PT norm = 0.368892529643542 +/- 5.332485767963263E-007
|
|
PT2 = -0.383731104944470 +/- 1.575431970321009E-006
|
|
rPT2 = -0.337767174205730 +/- 1.386724187620123E-006
|
|
E+PT2 = -154.194973636530 +/- 1.575431970321009E-006
|
|
E+rPT2 = -154.149009705791 +/- 1.386724187620123E-006
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 2.084928082751958E-002 0.567338050283653
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 1.781591796916560E-003 4.847960103879715E-002
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 6.846165203577004E-003 0.186293716826455
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.094690397787
|
|
Vee = 149.837937456839
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.974841568246
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.062807556411
|
|
Vee = 149.833306921126
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.968438543411
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3840 -154.20346716
|
|
-0.3358 -153.68005746
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3992 -154.15713766 0.04632950 1.26069048
|
|
-0.5011 -154.30557443 -0.62551696 -17.02119023
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 1342
|
|
* Number of unique beta determinants 1342
|
|
|
|
.. >>>>> [ RES MEM : 1.328495 GB ] [ VIRT MEM : 8.252148 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.425696 s ] [ CPU TIME: 1384.987514 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 5531
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.3715791925787926E-01
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.8113408041 2.003818 0.406E-01 -153.7816985170 0.001589 0.850E-01
|
|
1 -153.8946337550 2.000025 0.639E-03 -153.8724455861 0.000547 0.642E-02
|
|
2 -153.8959150091 2.000004 0.313E-04 -153.8777222402 0.000023 0.879E-04
|
|
3 -153.8959642755 2.000001 0.178E-05 -153.8778770087 0.000001 0.349E-05
|
|
4 -153.8959672519 2.000000 0.760E-07 -153.8778831120 0.000000 0.267E-06
|
|
5 -153.8959673918 2.000000 0.417E-08 -153.8778836033 0.000000 0.295E-07
|
|
6 -153.8959674001 2.000000 0.390E-09 -153.8778836616 0.000000 0.247E-08
|
|
7 -153.8959674009 2.000000 0.416E-10 -153.8778836664 0.000000 0.167E-09
|
|
8 -153.8959674009 2.000000 0.413E-11 -153.8778836667 0.000000 0.139E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.373394 GB ] [ VIRT MEM : 8.295563 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.786267 s ] [ CPU TIME: 1410.687451 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.352959 GB ] [ VIRT MEM : 8.268787 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.789423 s ] [ CPU TIME: 1410.914653 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.8959674009463
|
|
* S^2 of state 1 2.000000037074208
|
|
* Energy of state 2 -153.8778836667282
|
|
* S^2 of state 2 0.4989763462961057E-10
|
|
* Saved determinants 5531
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 1.353477 GB ] [ VIRT MEM : 8.269329 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25.005059 s ] [ CPU TIME: 1421.688810 s ] <<<<< ..
|
|
|
|
* Number of generators 5488
|
|
* Number of comb teeth 89
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.888482 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 1.353477 GB ] [ VIRT MEM : 8.269329 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25.011805 s ] [ CPU TIME: 1422.166154 s ] <<<<< ..
|
|
|
|
* Number of selectors 5488
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.8959674009463
|
|
* PT2 Energy denominator -153.8778836667282
|
|
|
|
.. >>>>> [ RES MEM : 1.353477 GB ] [ VIRT MEM : 8.269329 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25.017405 s ] [ CPU TIME: 1422.561952 s ] <<<<< ..
|
|
|
|
* Number of generators 4629
|
|
* Number of comb teeth 67
|
|
|
|
.. >>>>> [ RES MEM : 1.353477 GB ] [ VIRT MEM : 8.269329 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25.024086 s ] [ CPU TIME: 1423.033097 s ] <<<<< ..
|
|
|
|
* Number of selectors 4629
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 4629
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.6778797816485166E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.183274 0.461E-03 0.987564 0.201E-02 0.090822 0.128E-03 3.0055
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 1.360905 GB ] [ VIRT MEM : 8.275963 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.637797 s ] [ CPU TIME: 1676.213290 s ] <<<<< ..
|
|
|
|
* Number of generators 3948
|
|
* Number of comb teeth 57
|
|
|
|
.. >>>>> [ RES MEM : 1.360905 GB ] [ VIRT MEM : 8.275963 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.645921 s ] [ CPU TIME: 1676.792952 s ] <<<<< ..
|
|
|
|
* Number of selectors 3948
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 3948
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.6773371979594231E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.176446 0.371E-03 1.012981 0.227E-02 0.095917 0.980E-04 6.7472
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
9.079131924765629E-002 -2.072926197732734E-005
|
|
-2.072926197732734E-005 9.589831003792804E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 1.362076 GB ] [ VIRT MEM : 8.287594 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.653582 s ] [ CPU TIME: 2162.799163 s ] <<<<< ..
|
|
|
|
* Number of generators 5488
|
|
* Number of comb teeth 89
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.888482 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 1.362076 GB ] [ VIRT MEM : 8.287594 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.657328 s ] [ CPU TIME: 2163.067042 s ] <<<<< ..
|
|
|
|
* Number of selectors 5488
|
|
* pt2_n_tasks_max 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.888482 1.000000
|
|
* Correlation ratio 0.5297609607153915
|
|
|
|
Summary at N_det = 5531
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.89596740 -153.87788367
|
|
# Excit. (au) 0.00000000 0.01808373
|
|
# Excit. (eV) 0.00000000 0.49208366
|
|
# PT2 -0.28715687 0.00019422 -0.29836499 0.00000149
|
|
# rPT2 -0.26325555 0.00017805 -0.27225609 0.00000136
|
|
#
|
|
# E+PT2 -154.18312427 0.00019422 -154.17624865 0.00000149
|
|
# E+rPT2 -154.15922295 0.00017805 -154.15013976 0.00000136
|
|
# Excit. (au) 0.00000000 0.00027467 0.00687562 0.00019422
|
|
# Excit. (eV) 0.00000000 0.00747405 0.18709520 0.00528511
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 5531
|
|
N_states = 2
|
|
N_cfg = 937
|
|
|
|
* State 1
|
|
< S^2 > = 2.00000003707421
|
|
E = -153.895967400946
|
|
Variance = 0.986758022740683 +/- 7.634291855592423E-004
|
|
PT norm = 0.301315979077871 +/- 9.213983315234573E-005
|
|
PT2 = -0.287156872713647 +/- 1.942183836717007E-004
|
|
rPT2 = -0.263255553694455 +/- 1.780527404688712E-004
|
|
E+PT2 = -154.183124273660 +/- 1.942183836717007E-004
|
|
E+rPT2 = -154.159222954641 +/- 1.780527404688712E-004
|
|
|
|
* State 2
|
|
< S^2 > = 4.989763462961057E-011
|
|
E = -153.877883666728
|
|
Variance = 1.01163111181609 +/- 7.275489931294318E-006
|
|
PT norm = 0.309674522745944 +/- 5.706480171277226E-007
|
|
PT2 = -0.298364987682446 +/- 1.489642722915364E-006
|
|
rPT2 = -0.272256088862952 +/- 1.359289187026676E-006
|
|
E+PT2 = -154.176248654411 +/- 1.489642722915364E-006
|
|
E+rPT2 = -154.150139755591 +/- 1.359289187026676E-006
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 1.808373421818033E-002 0.492083664566899
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 6.875619249372467E-003 0.187095202549287
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 9.083199049677249E-003 0.247166532112719
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.064998170360
|
|
Vee = 149.717077436592
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.002133772532
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.116875849791
|
|
Vee = 149.756368510075
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.032804112698
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3238 -154.17387219
|
|
-0.3840 -154.18678863
|
|
-0.3358 -154.21972300
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3378 -154.15483610 0.01903609 0.51799853
|
|
-0.3992 -154.15579315 0.03099548 0.84343028
|
|
-0.5011 -154.24445202 -0.02472903 -0.67291141
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 2505
|
|
* Number of unique beta determinants 2505
|
|
|
|
.. >>>>> [ RES MEM : 1.364510 GB ] [ VIRT MEM : 8.283688 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.757121 s ] [ CPU TIME: 2170.044148 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 11816
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.7580742985010147E-01
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.8285279381 2.005653 0.691E-01 -153.6420237742 0.128819 0.520E+00
|
|
1 -153.9532139919 1.999671 0.184E-02 -153.7379720305 0.006019 0.493E-01
|
|
2 -153.9566211169 2.000016 0.693E-04 -153.9284096342 0.001137 0.366E-02
|
|
3 -153.9567606521 2.000002 0.316E-05 -153.9363865315 0.000107 0.166E-03
|
|
4 -153.9567665534 2.000000 0.135E-06 -153.9367336782 0.000008 0.975E-05
|
|
5 -153.9567668129 2.000000 0.885E-08 -153.9367536308 0.000000 0.629E-06
|
|
6 -153.9567668300 2.000000 0.786E-09 -153.9367550159 0.000000 0.562E-07
|
|
7 -153.9567668317 2.000000 0.754E-10 -153.9367551395 0.000000 0.589E-08
|
|
8 -153.9567668319 2.000000 0.614E-11 -153.9367551522 -0.000000 0.653E-09
|
|
9 -153.9567668319 2.000000 0.470E-12 -153.9367551536 -0.000000 0.653E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.425510 GB ] [ VIRT MEM : 8.179779 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36.375481 s ] [ CPU TIME: 2214.263157 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.402332 GB ] [ VIRT MEM : 8.145103 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36.379126 s ] [ CPU TIME: 2214.525536 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.9567668319067
|
|
* S^2 of state 1 2.000000030639748
|
|
* Energy of state 2 -153.9367551536107
|
|
* S^2 of state 2 -0.1258879836932786E-08
|
|
* Saved determinants 11816
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 1.402332 GB ] [ VIRT MEM : 8.145103 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36.875143 s ] [ CPU TIME: 2240.540621 s ] <<<<< ..
|
|
|
|
* Number of generators 11746
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.923236 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 1.402332 GB ] [ VIRT MEM : 8.145103 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36.883278 s ] [ CPU TIME: 2241.117052 s ] <<<<< ..
|
|
|
|
* Number of selectors 11746
|
|
* pt2_n_tasks_max 2
|
|
* PT2 Energy denominator -153.9567668319067
|
|
* PT2 Energy denominator -153.9367551536107
|
|
|
|
.. >>>>> [ RES MEM : 1.377419 GB ] [ VIRT MEM : 8.121639 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36.895617 s ] [ CPU TIME: 2242.000950 s ] <<<<< ..
|
|
|
|
* Number of generators 9719
|
|
* Number of comb teeth 85
|
|
|
|
.. >>>>> [ RES MEM : 1.373829 GB ] [ VIRT MEM : 8.117905 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 36.900675 s ] [ CPU TIME: 2242.363340 s ] <<<<< ..
|
|
|
|
* Number of selectors 9719
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 9719
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1369469803944230
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.178547 0.432E-03 0.832146 0.217E-02 0.063716 0.125E-03 4.9077
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 1.522663 GB ] [ VIRT MEM : 8.270382 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42.427959 s ] [ CPU TIME: 2630.137511 s ] <<<<< ..
|
|
|
|
* Number of generators 8048
|
|
* Number of comb teeth 76
|
|
|
|
.. >>>>> [ RES MEM : 1.522663 GB ] [ VIRT MEM : 8.270382 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42.434182 s ] [ CPU TIME: 2630.578709 s ] <<<<< ..
|
|
|
|
* Number of selectors 8048
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 8048
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1368143072724342
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.168820 0.339E-03 0.858177 0.239E-02 0.067961 0.199E-03 8.8621
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
6.370503279984618E-002 1.025681969939531E-004
|
|
1.025681969939531E-004 6.792844945859444E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 1.548004 GB ] [ VIRT MEM : 8.294819 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51.706921 s ] [ CPU TIME: 3280.970167 s ] <<<<< ..
|
|
|
|
* Number of generators 11746
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.923236 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 1.548004 GB ] [ VIRT MEM : 8.294819 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51.709454 s ] [ CPU TIME: 3281.152407 s ] <<<<< ..
|
|
|
|
* Number of selectors 11746
|
|
* pt2_n_tasks_max 2
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.923236 1.000000
|
|
* Correlation ratio 0.6314765049914398
|
|
|
|
Summary at N_det = 11816
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.95676683 -153.93675515
|
|
# Excit. (au) 0.00000000 0.02001168
|
|
# Excit. (eV) 0.00000000 0.54454572
|
|
# PT2 -0.22184836 0.00011749 -0.23186991 0.00002972
|
|
# rPT2 -0.20856192 0.00011045 -0.21712120 0.00002782
|
|
#
|
|
# E+PT2 -154.17861519 0.00011749 -154.16862506 0.00002972
|
|
# E+rPT2 -154.16532875 0.00011045 -154.15387636 0.00002782
|
|
# Excit. (au) 0.00000000 0.00016616 0.00999013 0.00012119
|
|
# Excit. (eV) 0.00000000 0.00452135 0.27184536 0.00329775
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 11816
|
|
N_states = 2
|
|
N_cfg = 1696
|
|
|
|
* State 1
|
|
< S^2 > = 2.00000003063975
|
|
E = -153.956766831907
|
|
Variance = 0.833096497656795 +/- 6.921458180132452E-004
|
|
PT norm = 0.252398559425061 +/- 6.501588530569023E-005
|
|
PT2 = -0.221848359250380 +/- 1.174904953886717E-004
|
|
rPT2 = -0.208561915577704 +/- 1.104540185162210E-004
|
|
E+PT2 = -154.178615191157 +/- 1.174904953886717E-004
|
|
E+rPT2 = -154.165328747484 +/- 1.104540185162210E-004
|
|
|
|
* State 2
|
|
< S^2 > = -1.258879836932786E-009
|
|
E = -153.936755153611
|
|
Variance = 0.857070140505793 +/- 1.669112690234909E-004
|
|
PT norm = 0.260630868199825 +/- 1.298483224669388E-005
|
|
PT2 = -0.231869908624414 +/- 2.971500051878714E-005
|
|
rPT2 = -0.217121202026189 +/- 2.782489831959406E-005
|
|
E+PT2 = -154.168625062235 +/- 2.971500051878714E-005
|
|
E+rPT2 = -154.153876355637 +/- 2.782489831959406E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 2.001167829598671E-002 0.544545715570349
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 9.990128921945673E-003 0.271845360592866
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 1.145239184748756E-002 0.311635577053666
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.106312147414
|
|
Vee = 149.650320383441
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.049405371778
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.174161586186
|
|
Vee = 149.702957805892
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.084629066395
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2633 -154.18861182
|
|
-0.3238 -154.18181781
|
|
-0.3840 -154.18618658
|
|
-0.3358 -154.25877196
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2723 -154.16859109 0.02002073 0.54479204
|
|
-0.3378 -154.16193276 0.01988505 0.54110005
|
|
-0.3992 -154.16014187 0.02604471 0.70871284
|
|
-0.5011 -154.21573934 0.04303262 1.17097758
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 4669
|
|
* Number of unique beta determinants 4669
|
|
|
|
.. >>>>> [ RES MEM : 1.556091 GB ] [ VIRT MEM : 8.301723 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51.855255 s ] [ CPU TIME: 3291.490202 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 25023
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.1561968848109245
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.9319137355 0.001063 0.244E-01 -153.9083285134 2.007431 0.425E-01
|
|
1 -154.0109820126 2.000116 0.883E-03 -153.9927525274 0.000133 0.853E-03
|
|
2 -154.0129046173 2.000014 0.329E-04 -153.9940620303 0.000004 0.198E-04
|
|
3 -154.0129730784 2.000001 0.183E-05 -153.9941024456 0.000000 0.104E-05
|
|
4 -154.0129765523 2.000000 0.105E-06 -153.9941045310 0.000000 0.695E-07
|
|
5 -154.0129767504 2.000000 0.638E-08 -153.9941046850 0.000000 0.562E-08
|
|
6 -154.0129767637 2.000000 0.472E-09 -153.9941046975 0.000000 0.521E-09
|
|
7 -154.0129767647 2.000000 0.447E-10 -153.9941046987 -0.000000 0.509E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.669224 GB ] [ VIRT MEM : 8.708977 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.154780 s ] [ CPU TIME: 3384.197456 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.629181 GB ] [ VIRT MEM : 8.637192 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.160228 s ] [ CPU TIME: 3384.589458 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0129767647293
|
|
* S^2 of state 1 1.999999952355287
|
|
* Energy of state 2 -153.9941046987321
|
|
* S^2 of state 2 -0.3861935561376334E-10
|
|
* Saved determinants 25023
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 1.579372 GB ] [ VIRT MEM : 8.587215 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.705278 s ] [ CPU TIME: 3408.697372 s ] <<<<< ..
|
|
|
|
* Number of generators 24837
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.939670 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 1.579372 GB ] [ VIRT MEM : 8.587215 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.715424 s ] [ CPU TIME: 3409.426046 s ] <<<<< ..
|
|
|
|
* Number of selectors 24837
|
|
* pt2_n_tasks_max 3
|
|
* PT2 Energy denominator -154.0129767647293
|
|
* PT2 Energy denominator -153.9941046987321
|
|
|
|
.. >>>>> [ RES MEM : 1.575039 GB ] [ VIRT MEM : 8.583195 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.733665 s ] [ CPU TIME: 3410.735868 s ] <<<<< ..
|
|
|
|
* Number of generators 20204
|
|
* Number of comb teeth 97
|
|
|
|
.. >>>>> [ RES MEM : 1.575039 GB ] [ VIRT MEM : 8.583195 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.736670 s ] [ CPU TIME: 3410.951659 s ] <<<<< ..
|
|
|
|
* Number of selectors 20204
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 20940
|
|
* Number of fragmented tasks 368
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2823488603532314
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.179327 0.904E-03 0.683124 0.528E-02 0.043470 0.171E-03 3.1517
|
|
5 -154.178845 0.575E-03 0.680467 0.341E-02 0.043376 0.102E-03 4.3958
|
|
7 -154.178486 0.463E-03 0.678786 0.258E-02 0.043289 0.975E-04 5.7245
|
|
12 -154.178148 0.272E-03 0.677169 0.153E-02 0.043218 0.589E-04 7.4104
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 1.873158 GB ] [ VIRT MEM : 8.893223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 61.565319 s ] [ CPU TIME: 3959.866499 s ] <<<<< ..
|
|
|
|
* Number of generators 13531
|
|
* Number of comb teeth 90
|
|
|
|
.. >>>>> [ RES MEM : 1.873158 GB ] [ VIRT MEM : 8.893223 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 61.569448 s ] [ CPU TIME: 3960.159115 s ] <<<<< ..
|
|
|
|
* Number of selectors 13531
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 13807
|
|
* Number of fragmented tasks 276
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2817739560082555
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.164444 0.637E-03 0.686300 0.486E-02 0.045626 0.485E-04 6.4206
|
|
18 -154.165358 0.264E-03 0.691771 0.177E-02 0.045781 0.414E-04 7.5820
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
4.325573659949812E-002 3.081886532968970E-008
|
|
3.081886532968970E-008 4.577446511051907E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 1.885151 GB ] [ VIRT MEM : 8.906994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 69.630151 s ] [ CPU TIME: 4527.323484 s ] <<<<< ..
|
|
|
|
* Number of generators 24837
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.939670 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 1.885151 GB ] [ VIRT MEM : 8.906994 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 69.632777 s ] [ CPU TIME: 4527.509772 s ] <<<<< ..
|
|
|
|
* Number of selectors 24837
|
|
* pt2_n_tasks_max 3
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.939670 1.000000
|
|
* Correlation ratio 0.7229982289479853
|
|
|
|
Summary at N_det = 25023
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.01297676 -153.99410470
|
|
# Excit. (au) 0.00000000 0.01887207
|
|
# Excit. (eV) 0.00000000 0.51353527
|
|
# PT2 -0.16531158 0.00027146 -0.17121503 0.00023009
|
|
# rPT2 -0.15845739 0.00026020 -0.16372080 0.00022002
|
|
#
|
|
# E+PT2 -154.17828834 0.00027146 -154.16531973 0.00023009
|
|
# E+rPT2 -154.17143415 0.00026020 -154.15782550 0.00022002
|
|
# Excit. (au) 0.00000000 0.00038390 0.01296861 0.00035585
|
|
# Excit. (eV) 0.00000000 0.01044645 0.35289411 0.00968331
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 25023
|
|
N_states = 2
|
|
N_cfg = 3263
|
|
|
|
* State 1
|
|
< S^2 > = 1.99999995235529
|
|
E = -154.012976764729
|
|
Variance = 0.677650136363004 +/- 1.427622135167682E-003
|
|
PT norm = 0.207980135107895 +/- 1.462575140615018E-004
|
|
PT2 = -0.165311576925299 +/- 2.714582164920632E-004
|
|
rPT2 = -0.158457385975306 +/- 2.602029463809936E-004
|
|
E+PT2 = -154.178288341655 +/- 2.714582164920632E-004
|
|
E+rPT2 = -154.171434150705 +/- 2.602029463809936E-004
|
|
|
|
* State 2
|
|
< S^2 > = -3.861935561376334E-011
|
|
E = -153.994104698732
|
|
Variance = 0.691553143551052 +/- 1.619063767386018E-003
|
|
PT norm = 0.213949678921281 +/- 7.696782711197327E-005
|
|
PT2 = -0.171215028643557 +/- 2.300937638612398E-004
|
|
rPT2 = -0.163720796745083 +/- 2.200223581065571E-004
|
|
E+PT2 = -154.165319727376 +/- 2.300937638612398E-004
|
|
E+rPT2 = -154.157825495477 +/- 2.200223581065571E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 1.887206599718638E-002 0.513535273290380
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 1.296861427891960E-002 0.352894107031812
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 1.360865522741381E-002 0.370310515147967
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.132323362530
|
|
Vee = 149.586037254493
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.083489783019
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.188923167263
|
|
Vee = 149.628170223623
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.116828684619
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2086 -154.19074271
|
|
-0.2633 -154.18979309
|
|
-0.3238 -154.18569405
|
|
-0.3840 -154.18730756
|
|
-0.3358 -154.24675961
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2171 -154.16993320 0.02080951 0.56625581
|
|
-0.2723 -154.16935962 0.02043347 0.55602325
|
|
-0.3378 -154.16549193 0.02020211 0.54972774
|
|
-0.3992 -154.16348909 0.02381847 0.64813372
|
|
-0.5011 -154.19965153 0.04710807 1.28187647
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 8213
|
|
* Number of unique beta determinants 8213
|
|
|
|
.. >>>>> [ RES MEM : 1.886745 GB ] [ VIRT MEM : 8.903339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 69.900235 s ] [ CPU TIME: 4546.620073 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 49030
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.3011737093329430
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.9807453010 0.004594 0.214E-01 -153.8962030795 2.012996 0.723E-01
|
|
1 -154.0525289432 1.999718 0.215E-02 -154.0343980540 0.000216 0.987E-03
|
|
2 -154.0573951509 2.000000 0.104E-03 -154.0360784015 0.000010 0.398E-04
|
|
3 -154.0576261593 2.000002 0.685E-05 -154.0361628223 0.000001 0.200E-05
|
|
4 -154.0576410863 2.000000 0.554E-06 -154.0361675407 0.000000 0.118E-06
|
|
5 -154.0576422562 2.000000 0.500E-07 -154.0361678294 0.000000 0.976E-08
|
|
6 -154.0576423670 2.000000 0.441E-08 -154.0361678530 0.000000 0.878E-09
|
|
7 -154.0576423770 2.000000 0.385E-09 -154.0361678552 0.000000 0.920E-10
|
|
8 -154.0576423779 2.000000 0.270E-10 -154.0361678554 0.000000 0.108E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.096584 GB ] [ VIRT MEM : 9.195267 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72.747870 s ] [ CPU TIME: 4749.445504 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.008945 GB ] [ VIRT MEM : 9.054634 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72.758778 s ] [ CPU TIME: 4750.229474 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0576423778943
|
|
* S^2 of state 1 2.000000025688349
|
|
* Energy of state 2 -154.0361678554306
|
|
* S^2 of state 2 0.1658676015200805E-09
|
|
* Saved determinants 49030
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 1.886436 GB ] [ VIRT MEM : 8.931099 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 73.777699 s ] [ CPU TIME: 4796.491974 s ] <<<<< ..
|
|
|
|
* Number of generators 48602
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.940896 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 1.886436 GB ] [ VIRT MEM : 8.931099 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 73.793221 s ] [ CPU TIME: 4797.606926 s ] <<<<< ..
|
|
|
|
* Number of selectors 48602
|
|
* pt2_n_tasks_max 5
|
|
* PT2 Energy denominator -154.0576423778943
|
|
* PT2 Energy denominator -154.0361678554306
|
|
|
|
.. >>>>> [ RES MEM : 1.889317 GB ] [ VIRT MEM : 8.934330 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 73.826104 s ] [ CPU TIME: 4799.968304 s ] <<<<< ..
|
|
|
|
* Number of generators 39194
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 1.889317 GB ] [ VIRT MEM : 8.934330 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 73.828721 s ] [ CPU TIME: 4800.156421 s ] <<<<< ..
|
|
|
|
* Number of selectors 39194
|
|
* pt2_n_tasks_max 4
|
|
* Number of tasks 44372
|
|
* Number of fragmented tasks 4300
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.5465258672088384
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.178560 0.742E-03 0.534713 0.297E-02 0.029276 0.178E-03 4.3214
|
|
5 -154.179395 0.750E-03 0.541224 0.518E-02 0.029368 0.128E-03 6.0755
|
|
7 -154.179177 0.582E-03 0.539992 0.385E-02 0.029331 0.964E-04 7.3625
|
|
9 -154.179270 0.440E-03 0.540110 0.288E-02 0.029366 0.756E-04 8.8067
|
|
12 -154.179360 0.355E-03 0.540354 0.238E-02 0.029393 0.572E-04 10.2105
|
|
15 -154.179139 0.332E-03 0.539077 0.213E-02 0.029354 0.555E-04 11.8217
|
|
18 -154.179343 0.315E-03 0.540474 0.201E-02 0.029375 0.507E-04 12.9485
|
|
21 -154.179479 0.291E-03 0.541088 0.188E-02 0.029405 0.453E-04 13.9816
|
|
24 -154.179536 0.260E-03 0.541357 0.169E-02 0.029417 0.413E-04 15.1414
|
|
27 -154.179407 0.241E-03 0.540636 0.153E-02 0.029392 0.387E-04 16.3766
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.263695 GB ] [ VIRT MEM : 9.308395 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 91.033062 s ] [ CPU TIME: 6006.183853 s ] <<<<< ..
|
|
|
|
* Number of generators 24051
|
|
* Number of comb teeth 99
|
|
|
|
.. >>>>> [ RES MEM : 2.263695 GB ] [ VIRT MEM : 9.308395 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 91.035527 s ] [ CPU TIME: 6006.358674 s ] <<<<< ..
|
|
|
|
* Number of selectors 24051
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 24659
|
|
* Number of fragmented tasks 304
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.5452800049260259
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.165982 0.585E-03 0.561155 0.401E-02 0.032438 0.108E-03 6.5192
|
|
9 -154.165640 0.316E-03 0.560039 0.216E-02 0.032337 0.568E-04 8.0957
|
|
14 -154.165624 0.232E-03 0.559658 0.147E-02 0.032347 0.514E-04 10.1165
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
2.939218148746905E-002 1.867334471450877E-005
|
|
1.867334471450877E-005 3.233750222914113E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 2.270660 GB ] [ VIRT MEM : 9.306324 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102.046012 s ] [ CPU TIME: 6782.724216 s ] <<<<< ..
|
|
|
|
* Number of generators 48602
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.940896 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.270660 GB ] [ VIRT MEM : 9.306324 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102.048461 s ] [ CPU TIME: 6782.898124 s ] <<<<< ..
|
|
|
|
* Number of selectors 48602
|
|
* pt2_n_tasks_max 5
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.940896 1.000000
|
|
* Correlation ratio 0.7948315128898554
|
|
|
|
Summary at N_det = 49030
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.05764238 -154.03616786
|
|
# Excit. (au) 0.00000000 0.02147452
|
|
# Excit. (eV) 0.00000000 0.58435175
|
|
# PT2 -0.12176477 0.00024104 -0.12937109 0.00020002
|
|
# rPT2 -0.11828803 0.00023416 -0.12531860 0.00019375
|
|
#
|
|
# E+PT2 -154.17940715 0.00024104 -154.16553895 0.00020002
|
|
# E+rPT2 -154.17593041 0.00023416 -154.16148646 0.00019375
|
|
# Excit. (au) 0.00000000 0.00034088 0.01386820 0.00031322
|
|
# Excit. (eV) 0.00000000 0.00927580 0.37737314 0.00852309
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 49030
|
|
N_states = 2
|
|
N_cfg = 6015
|
|
|
|
* State 1
|
|
< S^2 > = 2.00000002568835
|
|
E = -154.057642377894
|
|
Variance = 0.540636266630568 +/- 1.528942392782735E-003
|
|
PT norm = 0.171441481233303 +/- 1.129103809558312E-004
|
|
PT2 = -0.121764772266174 +/- 2.410380885001504E-004
|
|
rPT2 = -0.118288029048583 +/- 2.341557404796401E-004
|
|
E+PT2 = -154.179407150160 +/- 2.410380885001504E-004
|
|
E+rPT2 = -154.175930406943 +/- 2.341557404796401E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.658676015200805E-010
|
|
E = -154.036167855431
|
|
Variance = 0.559114296298626 +/- 1.205508483803270E-003
|
|
PT norm = 0.179826311281584 +/- 1.199348113878396E-004
|
|
PT2 = -0.129371092812055 +/- 2.000150500210351E-004
|
|
rPT2 = -0.125318602232992 +/- 1.937496696469320E-004
|
|
E+PT2 = -154.165538948243 +/- 2.000150500210351E-004
|
|
E+rPT2 = -154.161486457664 +/- 1.937496696469320E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 2.147452246367720E-002 0.584351748441799
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 1.386820191779783E-002 0.377373143086945
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 1.444394927927037E-002 0.393040032905161
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.126525233011
|
|
Vee = 149.516114340717
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.102948954110
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.179907130867
|
|
Vee = 149.560785813068
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.133133902080
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1585 -154.18917068
|
|
-0.2086 -154.18992471
|
|
-0.2633 -154.18967455
|
|
-0.3238 -154.18716145
|
|
-0.3840 -154.18791438
|
|
-0.3358 -154.23319369
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1637 -154.17343334 0.01573734 0.42823491
|
|
-0.2171 -154.17162098 0.01830373 0.49807008
|
|
-0.2723 -154.17070526 0.01896929 0.51618077
|
|
-0.3378 -154.16785780 0.01930364 0.52527904
|
|
-0.3992 -154.16600241 0.02191197 0.59625519
|
|
-0.5011 -154.19127480 0.04191889 1.14067159
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 14163
|
|
* Number of unique beta determinants 14163
|
|
|
|
.. >>>>> [ RES MEM : 2.261860 GB ] [ VIRT MEM : 9.290478 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102.562957 s ] [ CPU TIME: 6819.583918 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 93244
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.5664747506380081
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.8979421045 2.017419 0.865E-01 -153.6257281796 0.082732 0.533E+01
|
|
1 -154.0786284387 1.998769 0.286E-02 -153.9444846248 0.012166 0.449E-01
|
|
2 -154.0856805703 1.999944 0.167E-03 -154.0565673472 0.000876 0.342E-02
|
|
3 -154.0860958260 2.000005 0.126E-04 -154.0639134110 0.000090 0.178E-03
|
|
4 -154.0861268592 2.000000 0.123E-05 -154.0643123561 0.000010 0.126E-04
|
|
5 -154.0861296268 2.000000 0.125E-06 -154.0643421485 0.000001 0.121E-05
|
|
6 -154.0861299072 2.000000 0.123E-07 -154.0643449684 0.000000 0.107E-06
|
|
7 -154.0861299346 2.000000 0.125E-08 -154.0643452437 0.000000 0.114E-07
|
|
8 -154.0861299376 2.000000 0.103E-09 -154.0643452724 0.000000 0.110E-08
|
|
9 -154.0861299379 2.000000 0.892E-11 -154.0643452752 -0.000000 0.102E-09
|
|
10 -154.0861299379 2.000000 0.925E-12 -154.0643452755 -0.000000 0.103E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.652355 GB ] [ VIRT MEM : 9.785603 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 110.325811 s ] [ CPU TIME: 7341.711364 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.274452 GB ] [ VIRT MEM : 9.339790 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 110.367173 s ] [ CPU TIME: 7344.682509 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0861299379063
|
|
* S^2 of state 1 2.000000019835019
|
|
* Energy of state 2 -154.0643452754529
|
|
* S^2 of state 2 -0.5540819307509853E-09
|
|
* Saved determinants 93244
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.213757 GB ] [ VIRT MEM : 9.277760 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 111.763649 s ] [ CPU TIME: 7392.696760 s ] <<<<< ..
|
|
|
|
* Number of generators 92139
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.912767 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.213757 GB ] [ VIRT MEM : 9.277760 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 111.793805 s ] [ CPU TIME: 7394.862578 s ] <<<<< ..
|
|
|
|
* Number of selectors 92139
|
|
* pt2_n_tasks_max 10
|
|
* PT2 Energy denominator -154.0861299379063
|
|
* PT2 Energy denominator -154.0643452754529
|
|
|
|
.. >>>>> [ RES MEM : 2.228920 GB ] [ VIRT MEM : 9.292843 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 111.853916 s ] [ CPU TIME: 7399.179599 s ] <<<<< ..
|
|
|
|
* Number of generators 73238
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 2.228920 GB ] [ VIRT MEM : 9.292843 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 111.856932 s ] [ CPU TIME: 7399.396368 s ] <<<<< ..
|
|
|
|
* Number of selectors 73238
|
|
* pt2_n_tasks_max 8
|
|
* Number of tasks 81339
|
|
* Number of fragmented tasks 5425
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 1.033089355602860
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.180402 0.294E-03 0.442816 0.169E-02 0.021508 0.758E-04 7.2972
|
|
5 -154.180571 0.827E-03 0.444535 0.552E-02 0.021507 0.127E-03 9.5543
|
|
6 -154.180427 0.679E-03 0.444084 0.439E-02 0.021462 0.113E-03 10.9022
|
|
7 -154.180753 0.671E-03 0.446105 0.428E-02 0.021512 0.110E-03 12.1609
|
|
8 -154.180516 0.643E-03 0.444801 0.405E-02 0.021470 0.106E-03 13.5893
|
|
9 -154.180984 0.746E-03 0.447183 0.433E-02 0.021562 0.134E-03 14.6826
|
|
12 -154.181189 0.585E-03 0.448158 0.323E-02 0.021604 0.112E-03 16.7809
|
|
14 -154.181105 0.507E-03 0.447536 0.277E-02 0.021597 0.101E-03 18.7282
|
|
18 -154.181221 0.411E-03 0.447912 0.228E-02 0.021628 0.806E-04 20.7386
|
|
20 -154.181085 0.352E-03 0.447289 0.196E-02 0.021599 0.695E-04 22.7791
|
|
22 -154.180955 0.342E-03 0.446562 0.191E-02 0.021576 0.667E-04 23.7841
|
|
26 -154.181061 0.289E-03 0.447259 0.169E-02 0.021590 0.555E-04 25.2324
|
|
27 -154.181105 0.281E-03 0.447455 0.164E-02 0.021599 0.542E-04 26.2690
|
|
29 -154.181121 0.258E-03 0.447436 0.150E-02 0.021607 0.507E-04 28.0612
|
|
30 -154.181131 0.249E-03 0.447503 0.145E-02 0.021608 0.490E-04 29.4223
|
|
32 -154.181098 0.234E-03 0.447260 0.137E-02 0.021603 0.460E-04 30.8982
|
|
35 -154.181044 0.206E-03 0.446770 0.125E-02 0.021600 0.390E-04 32.9600
|
|
41 -154.181040 0.175E-03 0.446768 0.109E-02 0.021599 0.320E-04 35.0780
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.132889 GB ] [ VIRT MEM : 10.272331 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 147.897687 s ] [ CPU TIME: 9929.247772 s ] <<<<< ..
|
|
|
|
* Number of generators 42935
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 3.132889 GB ] [ VIRT MEM : 10.272331 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 147.900536 s ] [ CPU TIME: 9929.446872 s ] <<<<< ..
|
|
|
|
* Number of selectors 42935
|
|
* pt2_n_tasks_max 5
|
|
* Number of tasks 47396
|
|
* Number of fragmented tasks 3420
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 1.030550395883620
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.169218 0.103E-02 0.474620 0.457E-02 0.025056 0.228E-03 5.8655
|
|
5 -154.169023 0.446E-03 0.474497 0.256E-02 0.024973 0.102E-03 7.8809
|
|
7 -154.169056 0.317E-03 0.473956 0.207E-02 0.025010 0.651E-04 9.5285
|
|
8 -154.169166 0.267E-03 0.474701 0.182E-02 0.025023 0.482E-04 10.6134
|
|
9 -154.169014 0.260E-03 0.473814 0.175E-02 0.024992 0.476E-04 11.7381
|
|
12 -154.168933 0.200E-03 0.473125 0.151E-02 0.024985 0.338E-04 13.1595
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
2.160034811475541E-002 3.848636537927452E-004
|
|
3.848636537927452E-004 2.501012835818441E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 2.195049 GB ] [ VIRT MEM : 9.247341 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 162.077448 s ] [ CPU TIME: 10918.903349 s ] <<<<< ..
|
|
|
|
* Number of generators 92139
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.912767 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.195049 GB ] [ VIRT MEM : 9.247341 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 162.080711 s ] [ CPU TIME: 10919.134641 s ] <<<<< ..
|
|
|
|
* Number of selectors 92139
|
|
* pt2_n_tasks_max 10
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.912767 1.000000
|
|
* Correlation ratio 0.8397141938723554
|
|
|
|
Summary at N_det = 93244
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.08612994 -154.06434528
|
|
# Excit. (au) 0.00000000 0.02178466
|
|
# Excit. (eV) 0.00000000 0.59279109
|
|
# PT2 -0.09491657 0.00017056 -0.10467844 0.00017386
|
|
# rPT2 -0.09290969 0.00016695 -0.10212430 0.00016962
|
|
#
|
|
# E+PT2 -154.18104651 0.00017056 -154.16902371 0.00017386
|
|
# E+rPT2 -154.17903963 0.00016695 -154.16646957 0.00016962
|
|
# Excit. (au) 0.00000000 0.00024120 0.01202280 0.00024355
|
|
# Excit. (eV) 0.00000000 0.00656344 0.32715707 0.00662740
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 93244
|
|
N_states = 2
|
|
N_cfg = 10883
|
|
|
|
* State 1
|
|
< S^2 > = 2.00000001983502
|
|
E = -154.086129937906
|
|
Variance = 0.446773614659930 +/- 1.060358836137770E-003
|
|
PT norm = 0.146970568872667 +/- 1.062917543075111E-004
|
|
PT2 = -9.491657248742377E-002 +/- 1.705555838915017E-004
|
|
rPT2 = -9.290969082242510E-002 +/- 1.669494183378482E-004
|
|
E+PT2 = -154.181046510394 +/- 1.705555838915017E-004
|
|
E+rPT2 = -154.179039628729 +/- 1.669494183378482E-004
|
|
|
|
* State 2
|
|
< S^2 > = -5.540819307509853E-010
|
|
E = -154.064345275453
|
|
Variance = 0.473462871019885 +/- 1.272086458724660E-003
|
|
PT norm = 0.158145908445917 +/- 1.178118585936450E-004
|
|
PT2 = -0.104678438957513 +/- 1.738636190539690E-004
|
|
rPT2 = -0.102124297176636 +/- 1.696213668956189E-004
|
|
E+PT2 = -154.169023714410 +/- 1.738636190539690E-004
|
|
E+rPT2 = -154.166469572629 +/- 1.696213668956189E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 2.178466245345589E-002 0.592791090717998
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 1.202279598336305E-002 0.327157070240817
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 1.257005609925757E-002 0.342048782320391
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.136004159784
|
|
Vee = 149.472674419894
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.127380241694
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.174136967866
|
|
Vee = 149.513951920911
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.146020211214
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1183 -154.19042244
|
|
-0.1585 -154.18971928
|
|
-0.2086 -154.18997714
|
|
-0.2633 -154.18979314
|
|
-0.3238 -154.18799172
|
|
-0.3840 -154.18839118
|
|
-0.3358 -154.22419516
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1253 -154.18841018 0.00201226 0.05475644
|
|
-0.1637 -154.17963488 0.01008440 0.27441070
|
|
-0.2171 -154.17569988 0.01427726 0.38850416
|
|
-0.2723 -154.17384989 0.01594326 0.43383834
|
|
-0.3378 -154.17102046 0.01697126 0.46181164
|
|
-0.3992 -154.16906028 0.01933090 0.52602079
|
|
-0.5011 -154.18789118 0.03630398 0.98788198
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 23952
|
|
* Number of unique beta determinants 23952
|
|
|
|
.. >>>>> [ RES MEM : 2.213650 GB ] [ VIRT MEM : 9.267490 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 163.271086 s ] [ CPU TIME: 11004.455354 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 173870
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 1.047127280384302
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.9111594665 2.017180 0.825E-01 -153.6403863570 0.123070 0.124E+01
|
|
1 -154.0937288173 1.997419 0.283E-02 -153.9735316896 0.021466 0.103E-01
|
|
2 -154.1014072162 1.999802 0.206E-03 -154.0647838452 0.001248 0.768E-02
|
|
3 -154.1019381263 2.000005 0.177E-04 -154.0827405169 0.000157 0.511E-03
|
|
4 -154.1019829180 2.000001 0.179E-05 -154.0839725664 0.000024 0.425E-04
|
|
5 -154.1019872697 2.000000 0.195E-06 -154.0840806093 0.000003 0.436E-05
|
|
6 -154.1019877386 2.000000 0.191E-07 -154.0840915911 0.000000 0.399E-06
|
|
7 -154.1019877879 2.000000 0.203E-08 -154.0840926577 0.000000 0.437E-07
|
|
8 -154.1019877933 2.000000 0.247E-09 -154.0840927788 0.000000 0.547E-08
|
|
9 -154.1019877940 2.000000 0.284E-10 -154.0840927941 0.000000 0.735E-09
|
|
10 -154.1019877940 2.000000 0.319E-11 -154.0840927962 0.000000 0.104E-09
|
|
11 -154.1019877941 2.000000 0.358E-12 -154.0840927965 0.000000 0.121E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.066204 GB ] [ VIRT MEM : 10.231384 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 183.310622 s ] [ CPU TIME: 12290.320843 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.330368 GB ] [ VIRT MEM : 9.401295 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 183.391601 s ] [ CPU TIME: 12295.755614 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1019877940600
|
|
* S^2 of state 1 2.000000018409413
|
|
* Energy of state 2 -154.0840927964667
|
|
* S^2 of state 2 0.6699511738855338E-09
|
|
* Saved determinants 173870
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.206348 GB ] [ VIRT MEM : 9.275299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 185.867007 s ] [ CPU TIME: 12358.066288 s ] <<<<< ..
|
|
|
|
* Number of generators 170897
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.764571 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.212891 GB ] [ VIRT MEM : 9.282017 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 185.927529 s ] [ CPU TIME: 12362.383556 s ] <<<<< ..
|
|
|
|
* Number of selectors 170897
|
|
* pt2_n_tasks_max 18
|
|
* PT2 Energy denominator -154.1019877940600
|
|
* PT2 Energy denominator -154.0840927964667
|
|
|
|
.. >>>>> [ RES MEM : 2.259487 GB ] [ VIRT MEM : 9.330620 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 186.034438 s ] [ CPU TIME: 12370.061121 s ] <<<<< ..
|
|
|
|
* Number of generators 131469
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 2.259487 GB ] [ VIRT MEM : 9.330620 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 186.040153 s ] [ CPU TIME: 12370.471619 s ] <<<<< ..
|
|
|
|
* Number of selectors 131469
|
|
* pt2_n_tasks_max 14
|
|
* Number of tasks 149120
|
|
* Number of fragmented tasks 6257
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 1.919992974512279
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.183046 0.108E-02 0.399741 0.735E-02 0.017503 0.154E-03 18.3680
|
|
4 -154.183014 0.761E-03 0.400277 0.519E-02 0.017461 0.118E-03 22.5737
|
|
5 -154.182997 0.586E-03 0.399401 0.407E-02 0.017491 0.963E-04 26.4782
|
|
6 -154.183287 0.570E-03 0.401480 0.387E-02 0.017525 0.927E-04 30.3780
|
|
7 -154.182943 0.588E-03 0.399930 0.356E-02 0.017447 0.110E-03 33.4280
|
|
8 -154.182882 0.510E-03 0.399510 0.310E-02 0.017438 0.947E-04 37.3378
|
|
9 -154.182721 0.473E-03 0.398024 0.307E-02 0.017432 0.830E-04 41.9809
|
|
11 -154.182563 0.402E-03 0.397163 0.274E-02 0.017401 0.704E-04 43.6550
|
|
12 -154.182721 0.387E-03 0.397856 0.251E-02 0.017437 0.688E-04 45.7279
|
|
13 -154.182829 0.372E-03 0.398453 0.238E-02 0.017457 0.664E-04 47.1930
|
|
14 -154.182657 0.386E-03 0.397489 0.241E-02 0.017424 0.699E-04 50.1405
|
|
15 -154.182842 0.405E-03 0.398631 0.260E-02 0.017455 0.687E-04 52.4129
|
|
17 -154.182709 0.360E-03 0.397649 0.233E-02 0.017440 0.611E-04 53.9069
|
|
18 -154.182567 0.369E-03 0.396722 0.239E-02 0.017420 0.611E-04 56.4089
|
|
19 -154.182507 0.354E-03 0.396413 0.228E-02 0.017408 0.589E-04 59.2667
|
|
20 -154.182546 0.357E-03 0.396829 0.226E-02 0.017408 0.609E-04 62.2591
|
|
21 -154.182423 0.362E-03 0.395989 0.231E-02 0.017392 0.602E-04 63.3731
|
|
23 -154.182347 0.326E-03 0.395595 0.207E-02 0.017378 0.548E-04 65.0882
|
|
24 -154.182324 0.313E-03 0.395467 0.199E-02 0.017373 0.527E-04 66.9225
|
|
25 -154.182272 0.305E-03 0.395105 0.194E-02 0.017367 0.509E-04 68.0139
|
|
27 -154.182338 0.291E-03 0.395479 0.181E-02 0.017379 0.501E-04 71.8030
|
|
28 -154.182301 0.283E-03 0.395262 0.176E-02 0.017372 0.487E-04 74.1349
|
|
29 -154.182360 0.279E-03 0.395468 0.171E-02 0.017388 0.496E-04 76.6665
|
|
30 -154.182399 0.262E-03 0.395877 0.163E-02 0.017388 0.468E-04 79.0751
|
|
32 -154.182457 0.249E-03 0.396108 0.153E-02 0.017401 0.449E-04 82.2474
|
|
33 -154.182414 0.255E-03 0.395952 0.152E-02 0.017390 0.471E-04 83.4764
|
|
34 -154.182434 0.248E-03 0.395989 0.148E-02 0.017397 0.461E-04 87.4349
|
|
36 -154.182414 0.230E-03 0.395909 0.138E-02 0.017391 0.428E-04 88.8156
|
|
38 -154.182502 0.221E-03 0.396335 0.129E-02 0.017411 0.423E-04 89.8669
|
|
39 -154.182560 0.223E-03 0.396579 0.128E-02 0.017425 0.437E-04 91.0419
|
|
41 -154.182505 0.194E-03 0.396294 0.112E-02 0.017414 0.382E-04 93.8530
|
|
42 -154.182531 0.191E-03 0.396400 0.110E-02 0.017420 0.377E-04 95.9660
|
|
43 -154.182542 0.187E-03 0.396509 0.108E-02 0.017420 0.368E-04 98.0539
|
|
45 -154.182607 0.182E-03 0.397025 0.104E-02 0.017425 0.362E-04 100.0124
|
|
47 -154.182565 0.178E-03 0.396807 0.101E-02 0.017417 0.353E-04 104.0781
|
|
50 -154.182619 0.169E-03 0.397151 0.100E-02 0.017425 0.326E-04 105.2667
|
|
51 -154.182667 0.172E-03 0.397434 0.102E-02 0.017434 0.331E-04 106.5992
|
|
53 -154.182628 0.159E-03 0.397336 0.970E-03 0.017422 0.296E-04 107.6869
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.126888 GB ] [ VIRT MEM : 11.392548 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 295.105538 s ] [ CPU TIME: 20079.384800 s ] <<<<< ..
|
|
|
|
* Number of generators 79308
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 4.126888 GB ] [ VIRT MEM : 11.392548 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 295.110692 s ] [ CPU TIME: 20079.749954 s ] <<<<< ..
|
|
|
|
* Number of selectors 79308
|
|
* pt2_n_tasks_max 8
|
|
* Number of tasks 86151
|
|
* Number of fragmented tasks 4551
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 1.915584210902453
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.178330 0.609E-03 0.440843 0.354E-02 0.021671 0.259E-03 11.7175
|
|
4 -154.179230 0.110E-02 0.446152 0.618E-02 0.021822 0.253E-03 14.2223
|
|
5 -154.179182 0.831E-03 0.445647 0.483E-02 0.021820 0.189E-03 16.7855
|
|
6 -154.179358 0.727E-03 0.447149 0.423E-02 0.021826 0.160E-03 19.2424
|
|
7 -154.179528 0.635E-03 0.447765 0.353E-02 0.021866 0.144E-03 21.1064
|
|
8 -154.179295 0.587E-03 0.446923 0.303E-02 0.021805 0.139E-03 23.3616
|
|
9 -154.179421 0.492E-03 0.447215 0.251E-02 0.021843 0.119E-03 25.2295
|
|
11 -154.179587 0.402E-03 0.448243 0.214E-02 0.021870 0.943E-04 26.7595
|
|
12 -154.179432 0.399E-03 0.447314 0.217E-02 0.021844 0.899E-04 28.3844
|
|
13 -154.179142 0.471E-03 0.445592 0.266E-02 0.021798 0.951E-04 29.8555
|
|
15 -154.179057 0.436E-03 0.445242 0.244E-02 0.021781 0.891E-04 31.5849
|
|
18 -154.179192 0.372E-03 0.445692 0.200E-02 0.021819 0.797E-04 33.6586
|
|
19 -154.179186 0.334E-03 0.445901 0.181E-02 0.021807 0.717E-04 35.5045
|
|
20 -154.179141 0.354E-03 0.445593 0.192E-02 0.021802 0.745E-04 37.1729
|
|
23 -154.179147 0.301E-03 0.445525 0.163E-02 0.021806 0.637E-04 38.8326
|
|
25 -154.179158 0.285E-03 0.445398 0.159E-02 0.021817 0.590E-04 40.3636
|
|
27 -154.179081 0.277E-03 0.444820 0.155E-02 0.021808 0.578E-04 42.9571
|
|
28 -154.179082 0.263E-03 0.445029 0.149E-02 0.021800 0.548E-04 44.2906
|
|
29 -154.179000 0.246E-03 0.444747 0.136E-02 0.021778 0.532E-04 45.5394
|
|
30 -154.179038 0.238E-03 0.445067 0.129E-02 0.021782 0.520E-04 46.8831
|
|
31 -154.179095 0.248E-03 0.445273 0.131E-02 0.021798 0.547E-04 47.9635
|
|
33 -154.179013 0.238E-03 0.444761 0.126E-02 0.021784 0.523E-04 49.4596
|
|
34 -154.178992 0.232E-03 0.444584 0.124E-02 0.021782 0.508E-04 50.6556
|
|
36 -154.179114 0.232E-03 0.445294 0.124E-02 0.021804 0.501E-04 51.9320
|
|
39 -154.179027 0.207E-03 0.444760 0.108E-02 0.021792 0.465E-04 53.2885
|
|
41 -154.178927 0.213E-03 0.444373 0.110E-02 0.021767 0.480E-04 54.9974
|
|
42 -154.178947 0.209E-03 0.444379 0.107E-02 0.021775 0.475E-04 56.3825
|
|
44 -154.178943 0.197E-03 0.444430 0.102E-02 0.021771 0.443E-04 57.5463
|
|
47 -154.178996 0.187E-03 0.444701 0.937E-03 0.021782 0.436E-04 59.5386
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.742201865593520E-002 1.471444097487962E-007
|
|
1.471444097487962E-007 2.178917638258925E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 3.143639 GB ] [ VIRT MEM : 10.251770 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 356.233921 s ] [ CPU TIME: 24399.896051 s ] <<<<< ..
|
|
|
|
* Number of generators 170897
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.764571 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 3.143639 GB ] [ VIRT MEM : 10.251770 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 356.239910 s ] [ CPU TIME: 24400.326160 s ] <<<<< ..
|
|
|
|
* Number of selectors 170897
|
|
* pt2_n_tasks_max 18
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.764571 1.000000
|
|
* Correlation ratio 0.8637816593717071
|
|
|
|
Summary at N_det = 173870
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.10198779 -154.08409280
|
|
# Excit. (au) 0.00000000 0.01789500
|
|
# Excit. (eV) 0.00000000 0.48694788
|
|
# PT2 -0.08064060 0.00015928 -0.09495163 0.00017982
|
|
# rPT2 -0.07925974 0.00015656 -0.09292684 0.00017598
|
|
#
|
|
# E+PT2 -154.18262840 0.00015928 -154.17904443 0.00017982
|
|
# E+rPT2 -154.18124753 0.00015656 -154.17701963 0.00017598
|
|
# Excit. (au) 0.00000000 0.00022526 0.00358397 0.00024022
|
|
# Excit. (eV) 0.00000000 0.00612965 0.09752471 0.00653672
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 173870
|
|
N_states = 2
|
|
N_cfg = 19359
|
|
|
|
* State 1
|
|
< S^2 > = 2.00000001840941
|
|
E = -154.101987794060
|
|
Variance = 0.397335860766918 +/- 9.697292707290783E-004
|
|
PT norm = 0.131992494695476 +/- 1.120487499913148E-004
|
|
PT2 = -8.064060248700755E-002 +/- 1.592831702914609E-004
|
|
rPT2 = -7.925973785542578E-002 +/- 1.565556547536506E-004
|
|
E+PT2 = -154.182628396547 +/- 1.592831702914609E-004
|
|
E+rPT2 = -154.181247531915 +/- 1.565556547536506E-004
|
|
|
|
* State 2
|
|
< S^2 > = 6.699511738855338E-010
|
|
E = -154.084092796467
|
|
Variance = 0.445020842483962 +/- 8.932395763929991E-004
|
|
PT norm = 0.147611572658072 +/- 1.427843153750158E-004
|
|
PT2 = -9.495163441228180E-002 +/- 1.798181007299040E-004
|
|
rPT2 = -9.292683520923203E-002 +/- 1.759835638174489E-004
|
|
E+PT2 = -154.179044430879 +/- 1.798181007299040E-004
|
|
E+rPT2 = -154.177019631676 +/- 1.759835638174489E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 1.789499759325963E-002 0.486947877405440
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 3.583965667972172E-003 9.752471134002115E-002
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 4.227900239465204E-003 0.115047070375969
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.126868227776
|
|
Vee = 149.436429815305
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.138631058123
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.177123159061
|
|
Vee = 149.485174478922
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.158036323383
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0929 -154.19406793
|
|
-0.1183 -154.19176158
|
|
-0.1585 -154.19060104
|
|
-0.2086 -154.19048268
|
|
-0.2633 -154.19021353
|
|
-0.3238 -154.18872535
|
|
-0.3840 -154.18892679
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1021 -154.28361247 -0.08954454 -2.43663207
|
|
-0.1253 -154.21404613 -0.02228454 -0.60639358
|
|
-0.1637 -154.19352094 -0.00291990 -0.07945456
|
|
-0.2171 -154.18490584 0.00557684 0.15175354
|
|
-0.2723 -154.18099464 0.00921889 0.25085890
|
|
-0.3378 -154.17719163 0.01153372 0.31384866
|
|
-0.3992 -154.17461481 0.01431198 0.38944906
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 39255
|
|
* Number of unique beta determinants 39255
|
|
|
|
.. >>>>> [ RES MEM : 2.888653 GB ] [ VIRT MEM : 9.958561 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 359.073267 s ] [ CPU TIME: 24584.606192 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 328066
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 1.956269711256027
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.9664470544 0.027577 0.209E+00 -153.9169234752 2.019518 0.842E-01
|
|
1 -154.1008722341 1.998431 0.348E-02 -154.0752288750 0.002967 0.575E-02
|
|
2 -154.1100268750 1.999828 0.328E-03 -154.1006796107 0.000540 0.147E-02
|
|
3 -154.1108200899 2.000018 0.345E-04 -154.1044631516 0.000052 0.113E-03
|
|
4 -154.1109086737 2.000002 0.388E-05 -154.1047253879 0.000005 0.902E-05
|
|
5 -154.1109183032 2.000000 0.497E-06 -154.1047480989 0.000001 0.856E-06
|
|
6 -154.1109194715 2.000000 0.598E-07 -154.1047502475 0.000000 0.945E-07
|
|
7 -154.1109196212 2.000000 0.701E-08 -154.1047504816 0.000000 0.109E-07
|
|
8 -154.1109196401 2.000000 0.873E-09 -154.1047505094 0.000000 0.132E-08
|
|
9 -154.1109196425 2.000000 0.113E-09 -154.1047505129 0.000000 0.162E-09
|
|
10 -154.1109196429 2.000000 0.151E-10 -154.1047505134 0.000000 0.207E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.411278 GB ] [ VIRT MEM : 11.693157 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 406.347002 s ] [ CPU TIME: 27236.290374 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.081684 GB ] [ VIRT MEM : 10.128204 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 406.477806 s ] [ CPU TIME: 27240.987874 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1109196428503
|
|
* S^2 of state 1 2.000000071729389
|
|
* Energy of state 2 -154.1047505133550
|
|
* S^2 of state 2 0.6856161457308825E-09
|
|
* Saved determinants 328066
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.871155 GB ] [ VIRT MEM : 9.911884 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 411.166285 s ] [ CPU TIME: 27333.756802 s ] <<<<< ..
|
|
|
|
* Number of generators 319705
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.334061 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.883068 GB ] [ VIRT MEM : 9.924126 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 411.279815 s ] [ CPU TIME: 27341.907558 s ] <<<<< ..
|
|
|
|
* Number of selectors 319705
|
|
* pt2_n_tasks_max 32
|
|
* PT2 Energy denominator -154.1109196428503
|
|
* PT2 Energy denominator -154.1047505133550
|
|
|
|
.. >>>>> [ RES MEM : 2.966793 GB ] [ VIRT MEM : 10.013470 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 411.504979 s ] [ CPU TIME: 27358.079477 s ] <<<<< ..
|
|
|
|
* Number of generators 233241
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 2.966793 GB ] [ VIRT MEM : 10.013470 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 411.514425 s ] [ CPU TIME: 27358.757994 s ] <<<<< ..
|
|
|
|
* Number of selectors 233241
|
|
* pt2_n_tasks_max 24
|
|
* Number of tasks 263412
|
|
* Number of fragmented tasks 6817
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 3.615354523323477
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.184415 0.710E-03 0.373882 0.394E-02 0.015302 0.138E-03 53.4910
|
|
4 -154.184483 0.509E-03 0.373734 0.287E-02 0.015340 0.104E-03 65.1332
|
|
5 -154.184231 0.465E-03 0.372113 0.280E-02 0.015295 0.931E-04 76.0130
|
|
6 -154.183615 0.764E-03 0.369188 0.383E-02 0.015165 0.162E-03 86.9761
|
|
7 -154.183617 0.636E-03 0.369058 0.322E-02 0.015177 0.135E-03 95.1662
|
|
8 -154.183711 0.556E-03 0.369471 0.280E-02 0.015196 0.118E-03 106.1920
|
|
9 -154.183806 0.502E-03 0.369943 0.251E-02 0.015220 0.108E-03 116.3243
|
|
10 -154.183839 0.449E-03 0.370263 0.227E-02 0.015224 0.956E-04 118.5455
|
|
11 -154.184018 0.445E-03 0.370889 0.215E-02 0.015272 0.991E-04 121.5942
|
|
12 -154.184045 0.404E-03 0.371208 0.194E-02 0.015269 0.898E-04 128.9158
|
|
13 -154.184061 0.371E-03 0.371384 0.179E-02 0.015268 0.825E-04 132.4200
|
|
14 -154.184153 0.356E-03 0.371941 0.175E-02 0.015282 0.774E-04 139.3056
|
|
15 -154.184131 0.313E-03 0.372117 0.151E-02 0.015265 0.713E-04 145.6820
|
|
17 -154.184244 0.286E-03 0.372843 0.142E-02 0.015283 0.638E-04 151.3091
|
|
18 -154.184265 0.270E-03 0.372941 0.134E-02 0.015286 0.602E-04 156.1902
|
|
19 -154.184272 0.259E-03 0.373129 0.130E-02 0.015280 0.555E-04 165.0615
|
|
20 -154.184170 0.266E-03 0.372489 0.139E-02 0.015263 0.553E-04 173.3345
|
|
21 -154.184150 0.253E-03 0.372360 0.133E-02 0.015258 0.528E-04 174.9129
|
|
22 -154.184091 0.238E-03 0.372156 0.126E-02 0.015243 0.500E-04 178.0096
|
|
23 -154.184032 0.235E-03 0.371861 0.124E-02 0.015232 0.492E-04 180.6398
|
|
24 -154.183979 0.236E-03 0.371506 0.129E-02 0.015224 0.472E-04 185.5490
|
|
25 -154.184030 0.232E-03 0.371715 0.125E-02 0.015235 0.465E-04 187.9520
|
|
26 -154.184031 0.222E-03 0.371717 0.121E-02 0.015235 0.447E-04 189.8824
|
|
27 -154.184103 0.203E-03 0.372190 0.110E-02 0.015244 0.416E-04 198.1978
|
|
28 -154.184077 0.197E-03 0.372166 0.106E-02 0.015235 0.411E-04 205.4942
|
|
29 -154.183995 0.208E-03 0.371672 0.113E-02 0.015220 0.426E-04 212.6750
|
|
30 -154.183970 0.202E-03 0.371473 0.111E-02 0.015217 0.412E-04 220.5620
|
|
32 -154.183973 0.197E-03 0.371506 0.109E-02 0.015217 0.399E-04 228.1720
|
|
33 -154.183998 0.195E-03 0.371643 0.109E-02 0.015221 0.387E-04 232.0150
|
|
34 -154.183915 0.207E-03 0.371043 0.122E-02 0.015211 0.389E-04 238.8401
|
|
35 -154.183937 0.205E-03 0.371227 0.122E-02 0.015214 0.383E-04 241.0365
|
|
36 -154.183961 0.201E-03 0.371374 0.119E-02 0.015218 0.375E-04 244.9906
|
|
37 -154.183952 0.195E-03 0.371309 0.116E-02 0.015217 0.365E-04 246.6325
|
|
38 -154.183953 0.196E-03 0.371252 0.113E-02 0.015221 0.375E-04 248.1790
|
|
39 -154.183947 0.191E-03 0.371207 0.111E-02 0.015219 0.365E-04 251.0710
|
|
40 -154.183900 0.192E-03 0.370916 0.112E-02 0.015211 0.365E-04 252.9940
|
|
41 -154.183910 0.183E-03 0.370999 0.106E-02 0.015212 0.351E-04 258.6969
|
|
42 -154.183886 0.180E-03 0.370777 0.106E-02 0.015210 0.343E-04 264.5465
|
|
43 -154.183916 0.173E-03 0.371016 0.102E-02 0.015214 0.327E-04 270.5279
|
|
44 -154.183912 0.169E-03 0.370996 0.998E-03 0.015213 0.319E-04 271.7181
|
|
45 -154.183902 0.166E-03 0.370982 0.976E-03 0.015210 0.314E-04 276.0390
|
|
47 -154.183891 0.157E-03 0.371041 0.934E-03 0.015203 0.296E-04 280.4445
|
|
48 -154.183890 0.153E-03 0.370993 0.915E-03 0.015205 0.290E-04 283.5611
|
|
49 -154.183872 0.151E-03 0.370893 0.903E-03 0.015201 0.286E-04 286.9828
|
|
50 -154.183833 0.150E-03 0.370681 0.893E-03 0.015193 0.287E-04 288.6694
|
|
51 -154.183821 0.147E-03 0.370637 0.877E-03 0.015190 0.283E-04 291.8961
|
|
52 -154.183858 0.149E-03 0.370791 0.873E-03 0.015199 0.291E-04 294.5021
|
|
53 -154.183936 0.158E-03 0.371183 0.918E-03 0.015215 0.308E-04 295.8765
|
|
54 -154.183905 0.158E-03 0.371000 0.920E-03 0.015210 0.307E-04 299.1152
|
|
55 -154.183932 0.157E-03 0.371193 0.923E-03 0.015213 0.304E-04 300.2780
|
|
56 -154.183937 0.149E-03 0.371245 0.890E-03 0.015213 0.282E-04 301.5735
|
|
58 -154.183914 0.145E-03 0.371045 0.870E-03 0.015212 0.273E-04 304.8766
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 5.993557 GB ] [ VIRT MEM : 13.569168 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 718.836248 s ] [ CPU TIME: 49201.989622 s ] <<<<< ..
|
|
|
|
* Number of generators 154193
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 5.993557 GB ] [ VIRT MEM : 13.569168 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 718.846080 s ] [ CPU TIME: 49202.686096 s ] <<<<< ..
|
|
|
|
* Number of selectors 154193
|
|
* pt2_n_tasks_max 16
|
|
* Number of tasks 176591
|
|
* Number of fragmented tasks 5894
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 3.608723421059549
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.189113 0.107E-02 0.411186 0.631E-02 0.018588 0.185E-03 35.6706
|
|
4 -154.189347 0.768E-03 0.412946 0.466E-02 0.018606 0.123E-03 44.1469
|
|
5 -154.189000 0.632E-03 0.411639 0.352E-02 0.018522 0.119E-03 53.0874
|
|
6 -154.188899 0.495E-03 0.410339 0.301E-02 0.018538 0.908E-04 60.7481
|
|
7 -154.188766 0.458E-03 0.409129 0.289E-02 0.018528 0.811E-04 67.8346
|
|
8 -154.188140 0.784E-03 0.405751 0.435E-02 0.018405 0.154E-03 75.5969
|
|
9 -154.188469 0.790E-03 0.407091 0.420E-02 0.018482 0.159E-03 83.1236
|
|
10 -154.188946 0.811E-03 0.409135 0.404E-02 0.018589 0.171E-03 84.6179
|
|
11 -154.188881 0.672E-03 0.408643 0.334E-02 0.018580 0.143E-03 87.1526
|
|
12 -154.188831 0.605E-03 0.408175 0.298E-02 0.018582 0.130E-03 92.7645
|
|
13 -154.188688 0.573E-03 0.407114 0.283E-02 0.018565 0.124E-03 95.7151
|
|
14 -154.188585 0.540E-03 0.406868 0.263E-02 0.018535 0.119E-03 101.3046
|
|
15 -154.188879 0.549E-03 0.408464 0.276E-02 0.018593 0.118E-03 104.9693
|
|
17 -154.188864 0.492E-03 0.408530 0.243E-02 0.018583 0.108E-03 108.1188
|
|
18 -154.188868 0.464E-03 0.408705 0.229E-02 0.018578 0.102E-03 112.7790
|
|
19 -154.188777 0.448E-03 0.408276 0.221E-02 0.018559 0.980E-04 119.6115
|
|
20 -154.188770 0.435E-03 0.408140 0.211E-02 0.018560 0.974E-04 124.1960
|
|
22 -154.188700 0.405E-03 0.407878 0.197E-02 0.018543 0.903E-04 128.4329
|
|
23 -154.188679 0.386E-03 0.407817 0.189E-02 0.018540 0.858E-04 131.4775
|
|
24 -154.188701 0.370E-03 0.407939 0.181E-02 0.018545 0.822E-04 134.6700
|
|
25 -154.188704 0.355E-03 0.408027 0.174E-02 0.018544 0.789E-04 137.1499
|
|
26 -154.188708 0.341E-03 0.408131 0.167E-02 0.018541 0.758E-04 138.5622
|
|
27 -154.188838 0.354E-03 0.408832 0.176E-02 0.018564 0.768E-04 144.7604
|
|
28 -154.188810 0.342E-03 0.408724 0.169E-02 0.018557 0.744E-04 150.0594
|
|
29 -154.188834 0.334E-03 0.408890 0.164E-02 0.018560 0.733E-04 155.1765
|
|
30 -154.188867 0.324E-03 0.408951 0.159E-02 0.018569 0.715E-04 160.1729
|
|
31 -154.188878 0.314E-03 0.408885 0.154E-02 0.018574 0.693E-04 162.2106
|
|
32 -154.188825 0.308E-03 0.408584 0.152E-02 0.018565 0.677E-04 167.2070
|
|
33 -154.188874 0.299E-03 0.408940 0.149E-02 0.018572 0.649E-04 170.1370
|
|
34 -154.188835 0.292E-03 0.408761 0.146E-02 0.018563 0.636E-04 175.0571
|
|
35 -154.188831 0.270E-03 0.408655 0.139E-02 0.018565 0.574E-04 178.3769
|
|
36 -154.188818 0.263E-03 0.408505 0.136E-02 0.018565 0.558E-04 179.3859
|
|
37 -154.188788 0.256E-03 0.408291 0.133E-02 0.018560 0.539E-04 181.3989
|
|
38 -154.188858 0.258E-03 0.408709 0.136E-02 0.018572 0.537E-04 182.5469
|
|
39 -154.188823 0.251E-03 0.408453 0.131E-02 0.018569 0.527E-04 184.4239
|
|
40 -154.188754 0.255E-03 0.408101 0.133E-02 0.018555 0.532E-04 187.2099
|
|
41 -154.188713 0.252E-03 0.407818 0.133E-02 0.018549 0.522E-04 190.9669
|
|
42 -154.188736 0.252E-03 0.408031 0.132E-02 0.018552 0.524E-04 195.5960
|
|
43 -154.188787 0.251E-03 0.408359 0.133E-02 0.018559 0.517E-04 199.6474
|
|
45 -154.188733 0.244E-03 0.408154 0.128E-02 0.018546 0.506E-04 202.7862
|
|
47 -154.188759 0.235E-03 0.408301 0.125E-02 0.018550 0.485E-04 207.3500
|
|
48 -154.188798 0.233E-03 0.408477 0.125E-02 0.018559 0.477E-04 209.2579
|
|
49 -154.188810 0.227E-03 0.408633 0.121E-02 0.018558 0.465E-04 211.0894
|
|
50 -154.188839 0.224E-03 0.408811 0.120E-02 0.018562 0.458E-04 214.5779
|
|
51 -154.188858 0.217E-03 0.408931 0.117E-02 0.018565 0.443E-04 216.3169
|
|
52 -154.188794 0.222E-03 0.408579 0.120E-02 0.018553 0.451E-04 218.5930
|
|
53 -154.188790 0.218E-03 0.408529 0.118E-02 0.018553 0.442E-04 220.0153
|
|
54 -154.188828 0.212E-03 0.408716 0.116E-02 0.018560 0.427E-04 222.0540
|
|
55 -154.188837 0.209E-03 0.408694 0.114E-02 0.018564 0.421E-04 224.1405
|
|
57 -154.188881 0.198E-03 0.408926 0.108E-02 0.018573 0.401E-04 225.5548
|
|
58 -154.188859 0.196E-03 0.408784 0.107E-02 0.018569 0.396E-04 227.2289
|
|
60 -154.188860 0.190E-03 0.408741 0.104E-02 0.018571 0.385E-04 228.9369
|
|
61 -154.188858 0.186E-03 0.408744 0.102E-02 0.018570 0.379E-04 230.1349
|
|
62 -154.188887 0.186E-03 0.408982 0.103E-02 0.018573 0.374E-04 231.5799
|
|
63 -154.188816 0.186E-03 0.408622 0.103E-02 0.018558 0.374E-04 234.3979
|
|
67 -154.188782 0.178E-03 0.408568 0.987E-03 0.018546 0.353E-04 236.3869
|
|
68 -154.188805 0.177E-03 0.408745 0.989E-03 0.018549 0.349E-04 237.8339
|
|
69 -154.188788 0.175E-03 0.408634 0.981E-03 0.018547 0.345E-04 239.9881
|
|
71 -154.188723 0.175E-03 0.408237 0.968E-03 0.018536 0.349E-04 243.4429
|
|
74 -154.188684 0.170E-03 0.407992 0.943E-03 0.018529 0.338E-04 247.1306
|
|
75 -154.188705 0.169E-03 0.408125 0.939E-03 0.018533 0.335E-04 248.5129
|
|
76 -154.188694 0.167E-03 0.408095 0.927E-03 0.018530 0.332E-04 249.6109
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.520570155963276E-002 4.345306107816628E-006
|
|
4.345306107816628E-006 1.852959131230528E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 3.362389 GB ] [ VIRT MEM : 10.408958 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 971.599998 s ] [ CPU TIME: 67175.081124 s ] <<<<< ..
|
|
|
|
* Number of generators 319705
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.334061 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 3.362389 GB ] [ VIRT MEM : 10.408958 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 971.609974 s ] [ CPU TIME: 67175.797980 s ] <<<<< ..
|
|
|
|
* Number of selectors 319705
|
|
* pt2_n_tasks_max 32
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.334061 1.000000
|
|
* Correlation ratio 0.8767982261206163
|
|
|
|
Summary at N_det = 328066
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.11091964 -154.10475051
|
|
# Excit. (au) 0.00000000 0.00616913
|
|
# Excit. (eV) 0.00000000 0.16787063
|
|
# PT2 -0.07296971 0.00014764 -0.08394304 0.00016727
|
|
# rPT2 -0.07187677 0.00014543 -0.08241591 0.00016423
|
|
#
|
|
# E+PT2 -154.18388935 0.00014764 -154.18869355 0.00016727
|
|
# E+rPT2 -154.18279641 0.00014543 -154.18716642 0.00016423
|
|
# Excit. (au) 0.00000000 0.00020880 -0.00480420 0.00022311
|
|
# Excit. (eV) 0.00000000 0.00568167 -0.13072911 0.00607113
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 328066
|
|
N_states = 2
|
|
N_cfg = 32695
|
|
|
|
* State 1
|
|
< S^2 > = 2.00000007172939
|
|
E = -154.110919642850
|
|
Variance = 0.370940711145584 +/- 8.700346146640486E-004
|
|
PT norm = 0.123311400769080 +/- 1.133867915113062E-004
|
|
PT2 = -7.296970510049458E-002 +/- 1.476419967009877E-004
|
|
rPT2 = -7.187676841096659E-002 +/- 1.454306220642470E-004
|
|
E+PT2 = -154.183889347951 +/- 1.476419967009877E-004
|
|
E+rPT2 = -154.182796411261 +/- 1.454306220642470E-004
|
|
|
|
* State 2
|
|
< S^2 > = 6.856161457308825E-010
|
|
E = -154.104750513355
|
|
Variance = 0.408094597458760 +/- 9.274520108527432E-004
|
|
PT norm = 0.136123441450418 +/- 1.220247382544955E-004
|
|
PT2 = -8.394303889343271E-002 +/- 1.672716334011872E-004
|
|
rPT2 = -8.241590584057344E-002 +/- 1.642285455699615E-004
|
|
E+PT2 = -154.188693552248 +/- 1.672716334011872E-004
|
|
E+rPT2 = -154.187166419196 +/- 1.642285455699615E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 6.169129495276593E-003 0.167870629627564
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = -4.804204297665621E-003 -0.130729108689656
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = -4.370007934337491E-003 -0.118914019226921
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.126698135068
|
|
Vee = 149.413846119331
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.152112812598
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.199138993724
|
|
Vee = 149.470476984520
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.174091935560
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0793 -154.19787550
|
|
-0.0929 -154.19538616
|
|
-0.1183 -154.19288854
|
|
-0.1585 -154.19144859
|
|
-0.2086 -154.19107862
|
|
-0.2633 -154.19071901
|
|
-0.3238 -154.18938873
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0929 -154.26672710 -0.06885160 -1.87354820
|
|
-0.1021 -154.27382735 -0.07844119 -2.13449446
|
|
-0.1253 -154.23157696 -0.03868842 -1.05276585
|
|
-0.1637 -154.20657889 -0.01513030 -0.41171649
|
|
-0.2171 -154.19453726 -0.00345864 -0.09411450
|
|
-0.2723 -154.18884469 0.00187432 0.05100279
|
|
-0.3378 -154.18408804 0.00530069 0.14423908
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 65263
|
|
* Number of unique beta determinants 65263
|
|
|
|
.. >>>>> [ RES MEM : 3.435326 GB ] [ VIRT MEM : 10.496239 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 978.463512 s ] [ CPU TIME: 67547.241302 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 639424
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 3.777589380741119
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.9052756983 2.016080 0.107E+00 -153.5935789985 0.065602 0.903E+02
|
|
1 -154.1016122506 1.998767 0.565E-02 -153.9586276219 0.098150 0.896E-01
|
|
2 -154.1161541072 1.999703 0.612E-03 -154.1061546829 0.003454 0.449E-02
|
|
3 -154.1176259192 1.994031 0.741E-04 -154.1173105096 0.006269 0.420E-03
|
|
4 -154.1183864069 0.000039 0.518E-04 -154.1177946846 1.999996 0.907E-05
|
|
5 -154.1185200095 0.000004 0.713E-05 -154.1178161582 1.999999 0.106E-05
|
|
6 -154.1185377078 0.000001 0.964E-06 -154.1178187857 2.000000 0.133E-06
|
|
7 -154.1185401586 0.000000 0.126E-06 -154.1178191221 2.000000 0.184E-07
|
|
8 -154.1185404901 0.000000 0.173E-07 -154.1178191696 2.000000 0.284E-08
|
|
9 -154.1185405359 0.000000 0.230E-08 -154.1178191773 2.000000 0.408E-09
|
|
10 -154.1185405423 0.000000 0.312E-09 -154.1178191784 2.000000 0.563E-10
|
|
11 -154.1185405431 0.000000 0.401E-10 -154.1178191786 2.000000 0.735E-11
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.409107 GB ] [ VIRT MEM : 13.811703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1091.392987 s ] [ CPU TIME: 73069.213259 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.703129 GB ] [ VIRT MEM : 10.762375 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1091.659653 s ] [ CPU TIME: 73074.338023 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1185405431239
|
|
* S^2 of state 1 0.3406761188484311E-09
|
|
* Energy of state 2 -154.1178191785613
|
|
* S^2 of state 2 1.999999953583905
|
|
* Saved determinants 639424
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 3.565174 GB ] [ VIRT MEM : 10.618816 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1100.097435 s ] [ CPU TIME: 73209.225284 s ] <<<<< ..
|
|
|
|
* Number of generators 613469
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.105903
|
|
|
|
.. >>>>> [ RES MEM : 3.439697 GB ] [ VIRT MEM : 10.493076 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1100.439963 s ] [ CPU TIME: 73233.485043 s ] <<<<< ..
|
|
|
|
* Number of selectors 613469
|
|
* pt2_n_tasks_max 62
|
|
* PT2 Energy denominator -154.1185405431239
|
|
* PT2 Energy denominator -154.1178191785613
|
|
|
|
.. >>>>> [ RES MEM : 3.624508 GB ] [ VIRT MEM : 10.683765 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1100.893785 s ] [ CPU TIME: 73266.052207 s ] <<<<< ..
|
|
|
|
* Number of generators 300830
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 3.624508 GB ] [ VIRT MEM : 10.683765 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1100.910067 s ] [ CPU TIME: 73267.221664 s ] <<<<< ..
|
|
|
|
* Number of selectors 300830
|
|
* pt2_n_tasks_max 31
|
|
* Number of tasks 338442
|
|
* Number of fragmented tasks 6673
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 7.027154475823044
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.190896 0.620E-03 0.365539 0.344E-02 0.015236 0.915E-04 99.1832
|
|
4 -154.191068 0.490E-03 0.366991 0.274E-02 0.015243 0.805E-04 124.2501
|
|
5 -154.190979 0.403E-03 0.365910 0.246E-02 0.015255 0.644E-04 146.5161
|
|
6 -154.191299 0.500E-03 0.367369 0.268E-02 0.015325 0.952E-04 170.8963
|
|
7 -154.191211 0.413E-03 0.366517 0.236E-02 0.015322 0.748E-04 185.9211
|
|
8 -154.191184 0.377E-03 0.367189 0.221E-02 0.015286 0.780E-04 209.2331
|
|
9 -154.191178 0.339E-03 0.366981 0.200E-02 0.015288 0.698E-04 228.7592
|
|
10 -154.191233 0.315E-03 0.367292 0.185E-02 0.015298 0.648E-04 236.5072
|
|
11 -154.191171 0.308E-03 0.366924 0.172E-02 0.015289 0.659E-04 243.3237
|
|
12 -154.191292 0.338E-03 0.367981 0.204E-02 0.015298 0.663E-04 256.9017
|
|
13 -154.191178 0.323E-03 0.367268 0.197E-02 0.015281 0.611E-04 263.6874
|
|
14 -154.191214 0.301E-03 0.367607 0.186E-02 0.015282 0.565E-04 280.1449
|
|
15 -154.191285 0.289E-03 0.367846 0.174E-02 0.015298 0.550E-04 293.9533
|
|
16 -154.191334 0.298E-03 0.367926 0.176E-02 0.015314 0.574E-04 296.0872
|
|
17 -154.191314 0.280E-03 0.368006 0.165E-02 0.015303 0.549E-04 300.4421
|
|
18 -154.191282 0.283E-03 0.367833 0.164E-02 0.015297 0.534E-04 312.9602
|
|
19 -154.191417 0.301E-03 0.368581 0.173E-02 0.015322 0.565E-04 329.8111
|
|
20 -154.191276 0.319E-03 0.367867 0.179E-02 0.015293 0.611E-04 346.5004
|
|
21 -154.191240 0.289E-03 0.367829 0.162E-02 0.015281 0.550E-04 347.6989
|
|
22 -154.191282 0.279E-03 0.368135 0.157E-02 0.015286 0.527E-04 355.9432
|
|
23 -154.191318 0.269E-03 0.368340 0.152E-02 0.015293 0.508E-04 360.7092
|
|
24 -154.191314 0.260E-03 0.368351 0.146E-02 0.015290 0.495E-04 369.9101
|
|
25 -154.191210 0.271E-03 0.367772 0.152E-02 0.015271 0.513E-04 374.8900
|
|
26 -154.191159 0.265E-03 0.367536 0.148E-02 0.015260 0.505E-04 378.7975
|
|
27 -154.191269 0.278E-03 0.368105 0.154E-02 0.015281 0.531E-04 394.0366
|
|
28 -154.191217 0.273E-03 0.368023 0.148E-02 0.015264 0.542E-04 408.2122
|
|
29 -154.191221 0.263E-03 0.368123 0.143E-02 0.015263 0.523E-04 421.3601
|
|
30 -154.191242 0.246E-03 0.368196 0.135E-02 0.015268 0.488E-04 434.8427
|
|
31 -154.191201 0.242E-03 0.367936 0.133E-02 0.015261 0.477E-04 439.8181
|
|
32 -154.191289 0.250E-03 0.368464 0.139E-02 0.015276 0.485E-04 453.2808
|
|
33 -154.191273 0.243E-03 0.368482 0.135E-02 0.015268 0.477E-04 460.5886
|
|
34 -154.191269 0.235E-03 0.368442 0.131E-02 0.015269 0.458E-04 474.8341
|
|
35 -154.191248 0.229E-03 0.368391 0.128E-02 0.015263 0.449E-04 480.5671
|
|
36 -154.191249 0.222E-03 0.368414 0.124E-02 0.015262 0.436E-04 486.4155
|
|
37 -154.191307 0.218E-03 0.368703 0.120E-02 0.015274 0.432E-04 490.4131
|
|
38 -154.191330 0.213E-03 0.368785 0.117E-02 0.015279 0.424E-04 493.7522
|
|
39 -154.191318 0.208E-03 0.368778 0.114E-02 0.015275 0.415E-04 499.6665
|
|
40 -154.191339 0.210E-03 0.368854 0.117E-02 0.015280 0.408E-04 504.5869
|
|
41 -154.191324 0.205E-03 0.368753 0.114E-02 0.015278 0.399E-04 516.6977
|
|
42 -154.191367 0.205E-03 0.369020 0.115E-02 0.015285 0.395E-04 526.7026
|
|
43 -154.191366 0.200E-03 0.368984 0.112E-02 0.015287 0.386E-04 537.6224
|
|
44 -154.191407 0.198E-03 0.369204 0.115E-02 0.015295 0.372E-04 540.1011
|
|
45 -154.191407 0.194E-03 0.369244 0.112E-02 0.015294 0.364E-04 545.8582
|
|
46 -154.191359 0.195E-03 0.368917 0.115E-02 0.015287 0.363E-04 547.9556
|
|
47 -154.191371 0.191E-03 0.368930 0.110E-02 0.015291 0.360E-04 560.0032
|
|
48 -154.191403 0.189E-03 0.369098 0.109E-02 0.015296 0.357E-04 563.7491
|
|
49 -154.191389 0.192E-03 0.368943 0.110E-02 0.015296 0.362E-04 568.5932
|
|
50 -154.191408 0.189E-03 0.369007 0.108E-02 0.015301 0.359E-04 575.7849
|
|
51 -154.191479 0.198E-03 0.369405 0.113E-02 0.015315 0.376E-04 582.0708
|
|
52 -154.191457 0.200E-03 0.369309 0.112E-02 0.015309 0.391E-04 588.2236
|
|
53 -154.191441 0.197E-03 0.369221 0.110E-02 0.015306 0.384E-04 592.3611
|
|
54 -154.191447 0.194E-03 0.369243 0.108E-02 0.015308 0.377E-04 597.3505
|
|
55 -154.191475 0.200E-03 0.369395 0.109E-02 0.015314 0.394E-04 603.3021
|
|
56 -154.191445 0.198E-03 0.369230 0.109E-02 0.015309 0.390E-04 604.5637
|
|
57 -154.191440 0.195E-03 0.369185 0.107E-02 0.015309 0.383E-04 607.1298
|
|
58 -154.191439 0.187E-03 0.369219 0.106E-02 0.015307 0.357E-04 612.8374
|
|
59 -154.191425 0.185E-03 0.369122 0.104E-02 0.015305 0.352E-04 614.0497
|
|
60 -154.191392 0.185E-03 0.369019 0.103E-02 0.015296 0.357E-04 617.3771
|
|
61 -154.191377 0.184E-03 0.369115 0.101E-02 0.015287 0.363E-04 620.8806
|
|
62 -154.191357 0.182E-03 0.369020 0.994E-03 0.015282 0.360E-04 624.4431
|
|
63 -154.191385 0.182E-03 0.369198 0.994E-03 0.015286 0.357E-04 630.1335
|
|
64 -154.191391 0.184E-03 0.369179 0.103E-02 0.015289 0.351E-04 631.9614
|
|
67 -154.191405 0.173E-03 0.369175 0.978E-03 0.015294 0.328E-04 635.2677
|
|
68 -154.191357 0.177E-03 0.368808 0.103E-02 0.015289 0.327E-04 638.8052
|
|
69 -154.191378 0.175E-03 0.368922 0.102E-02 0.015293 0.325E-04 643.3860
|
|
71 -154.191359 0.172E-03 0.368825 0.996E-03 0.015289 0.320E-04 650.1316
|
|
73 -154.191323 0.170E-03 0.368559 0.100E-02 0.015283 0.314E-04 653.2172
|
|
74 -154.191322 0.168E-03 0.368552 0.990E-03 0.015283 0.309E-04 660.1252
|
|
75 -154.191318 0.166E-03 0.368490 0.979E-03 0.015284 0.305E-04 663.7419
|
|
76 -154.191293 0.165E-03 0.368339 0.978E-03 0.015280 0.304E-04 665.9186
|
|
77 -154.191322 0.166E-03 0.368448 0.971E-03 0.015287 0.307E-04 670.4801
|
|
78 -154.191326 0.163E-03 0.368472 0.959E-03 0.015287 0.304E-04 674.5016
|
|
80 -154.191327 0.157E-03 0.368542 0.927E-03 0.015286 0.289E-04 682.0741
|
|
81 -154.191331 0.155E-03 0.368577 0.916E-03 0.015286 0.286E-04 685.6991
|
|
82 -154.191306 0.161E-03 0.368390 0.962E-03 0.015283 0.291E-04 688.4346
|
|
84 -154.191303 0.157E-03 0.368385 0.939E-03 0.015282 0.284E-04 693.6204
|
|
85 -154.191298 0.156E-03 0.368350 0.928E-03 0.015281 0.281E-04 696.8857
|
|
86 -154.191317 0.155E-03 0.368407 0.919E-03 0.015286 0.282E-04 701.8135
|
|
87 -154.191329 0.154E-03 0.368504 0.914E-03 0.015288 0.279E-04 706.8951
|
|
89 -154.191340 0.147E-03 0.368594 0.879E-03 0.015288 0.267E-04 710.2911
|
|
91 -154.191320 0.145E-03 0.368451 0.870E-03 0.015285 0.262E-04 717.6506
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 6.318150 GB ] [ VIRT MEM : 13.989056 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1822.678818 s ] [ CPU TIME: 124765.495798 s ] <<<<< ..
|
|
|
|
* Number of generators 422646
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 6.318150 GB ] [ VIRT MEM : 13.989056 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1822.695976 s ] [ CPU TIME: 124766.694005 s ] <<<<< ..
|
|
|
|
* Number of selectors 422646
|
|
* pt2_n_tasks_max 43
|
|
* Number of tasks 476888
|
|
* Number of fragmented tasks 7215
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 7.037358173802495
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.184680 0.386E-03 0.344979 0.221E-02 0.013660 0.486E-04 146.0544
|
|
4 -154.184120 0.680E-03 0.341859 0.382E-02 0.013554 0.122E-03 174.0733
|
|
5 -154.184301 0.546E-03 0.344301 0.381E-02 0.013541 0.936E-04 202.9158
|
|
6 -154.184056 0.493E-03 0.343028 0.324E-02 0.013499 0.873E-04 234.4106
|
|
7 -154.183872 0.480E-03 0.341762 0.306E-02 0.013473 0.832E-04 258.0977
|
|
8 -154.183819 0.437E-03 0.342041 0.270E-02 0.013444 0.849E-04 287.0353
|
|
9 -154.183753 0.383E-03 0.342084 0.226E-02 0.013414 0.800E-04 314.2788
|
|
10 -154.183575 0.387E-03 0.341341 0.215E-02 0.013368 0.852E-04 321.6725
|
|
11 -154.183537 0.351E-03 0.340932 0.198E-02 0.013369 0.768E-04 331.2890
|
|
12 -154.183638 0.336E-03 0.341483 0.189E-02 0.013388 0.728E-04 348.8955
|
|
13 -154.183788 0.316E-03 0.342251 0.170E-02 0.013418 0.696E-04 357.9866
|
|
14 -154.183810 0.293E-03 0.342169 0.157E-02 0.013430 0.656E-04 378.9308
|
|
15 -154.183830 0.292E-03 0.342219 0.160E-02 0.013436 0.639E-04 397.8150
|
|
16 -154.183756 0.283E-03 0.342042 0.150E-02 0.013413 0.642E-04 399.8195
|
|
17 -154.183853 0.269E-03 0.342465 0.139E-02 0.013435 0.623E-04 407.2043
|
|
18 -154.183903 0.258E-03 0.342798 0.135E-02 0.013444 0.593E-04 423.5278
|
|
19 -154.183970 0.254E-03 0.343336 0.139E-02 0.013452 0.567E-04 448.0004
|
|
20 -154.183934 0.258E-03 0.343203 0.140E-02 0.013442 0.567E-04 470.2082
|
|
21 -154.183947 0.246E-03 0.343314 0.133E-02 0.013443 0.539E-04 473.9228
|
|
22 -154.183984 0.237E-03 0.343592 0.130E-02 0.013448 0.515E-04 484.0603
|
|
23 -154.184005 0.231E-03 0.343916 0.130E-02 0.013445 0.491E-04 491.2577
|
|
24 -154.183960 0.226E-03 0.343581 0.129E-02 0.013440 0.473E-04 504.1239
|
|
25 -154.183955 0.216E-03 0.343616 0.124E-02 0.013437 0.454E-04 510.9309
|
|
26 -154.184015 0.209E-03 0.343949 0.123E-02 0.013449 0.430E-04 515.2605
|
|
27 -154.184061 0.206E-03 0.344319 0.124E-02 0.013452 0.415E-04 537.2811
|
|
28 -154.184050 0.199E-03 0.344316 0.120E-02 0.013449 0.401E-04 556.2536
|
|
29 -154.184087 0.196E-03 0.344598 0.119E-02 0.013453 0.389E-04 574.3316
|
|
30 -154.184028 0.198E-03 0.344272 0.119E-02 0.013441 0.393E-04 591.1272
|
|
31 -154.184027 0.192E-03 0.344247 0.115E-02 0.013442 0.380E-04 597.5853
|
|
32 -154.184019 0.186E-03 0.344291 0.112E-02 0.013439 0.370E-04 615.2171
|
|
33 -154.184041 0.180E-03 0.344531 0.109E-02 0.013438 0.351E-04 623.7285
|
|
34 -154.184109 0.187E-03 0.344842 0.111E-02 0.013453 0.371E-04 643.4610
|
|
35 -154.184129 0.192E-03 0.344873 0.116E-02 0.013459 0.370E-04 651.1667
|
|
36 -154.184104 0.188E-03 0.344716 0.114E-02 0.013455 0.362E-04 658.6693
|
|
37 -154.184173 0.196E-03 0.345122 0.118E-02 0.013467 0.372E-04 663.3665
|
|
38 -154.184191 0.185E-03 0.345242 0.110E-02 0.013468 0.359E-04 668.1697
|
|
39 -154.184187 0.180E-03 0.345295 0.107E-02 0.013465 0.352E-04 676.4411
|
|
40 -154.184179 0.176E-03 0.345245 0.104E-02 0.013463 0.343E-04 683.6599
|
|
41 -154.184170 0.164E-03 0.345191 0.994E-03 0.013461 0.316E-04 696.9797
|
|
42 -154.184133 0.165E-03 0.344974 0.994E-03 0.013454 0.316E-04 712.7018
|
|
43 -154.184205 0.174E-03 0.345451 0.108E-02 0.013466 0.320E-04 728.1678
|
|
44 -154.184210 0.170E-03 0.345437 0.105E-02 0.013467 0.313E-04 732.7598
|
|
45 -154.184262 0.174E-03 0.345741 0.107E-02 0.013477 0.321E-04 739.3076
|
|
46 -154.184239 0.165E-03 0.345693 0.104E-02 0.013469 0.296E-04 741.9041
|
|
47 -154.184264 0.158E-03 0.345805 0.990E-03 0.013475 0.282E-04 756.5276
|
|
48 -154.184143 0.162E-03 0.345140 0.103E-02 0.013452 0.281E-04 762.6762
|
|
49 -154.184196 0.168E-03 0.345411 0.104E-02 0.013463 0.297E-04 770.1677
|
|
50 -154.184195 0.167E-03 0.345345 0.106E-02 0.013465 0.287E-04 779.5691
|
|
51 -154.184159 0.168E-03 0.345137 0.106E-02 0.013458 0.290E-04 786.4160
|
|
52 -154.184148 0.165E-03 0.345082 0.104E-02 0.013456 0.285E-04 791.8337
|
|
53 -154.184138 0.160E-03 0.344983 0.103E-02 0.013455 0.274E-04 798.3321
|
|
54 -154.184143 0.157E-03 0.344974 0.101E-02 0.013457 0.269E-04 803.7472
|
|
55 -154.184134 0.154E-03 0.344926 0.989E-03 0.013455 0.265E-04 808.1719
|
|
56 -154.184101 0.155E-03 0.344725 0.992E-03 0.013449 0.266E-04 811.0541
|
|
57 -154.184089 0.153E-03 0.344605 0.982E-03 0.013449 0.262E-04 812.1884
|
|
58 -154.184032 0.150E-03 0.344335 0.964E-03 0.013437 0.254E-04 820.9237
|
|
60 -154.184040 0.150E-03 0.344396 0.963E-03 0.013438 0.253E-04 828.7352
|
|
61 -154.184028 0.144E-03 0.344363 0.928E-03 0.013434 0.243E-04 831.6205
|
|
62 -154.184036 0.142E-03 0.344455 0.917E-03 0.013434 0.239E-04 836.2525
|
|
63 -154.184037 0.140E-03 0.344402 0.904E-03 0.013437 0.237E-04 846.1247
|
|
65 -154.184064 0.146E-03 0.344637 0.932E-03 0.013439 0.254E-04 848.6668
|
|
67 -154.184101 0.142E-03 0.344802 0.895E-03 0.013447 0.248E-04 853.6027
|
|
68 -154.184118 0.137E-03 0.344925 0.860E-03 0.013449 0.242E-04 858.5056
|
|
69 -154.184099 0.136E-03 0.344800 0.857E-03 0.013446 0.240E-04 863.1832
|
|
71 -154.184108 0.133E-03 0.344909 0.844E-03 0.013446 0.234E-04 871.3408
|
|
72 -154.184093 0.131E-03 0.344734 0.825E-03 0.013446 0.232E-04 872.8846
|
|
73 -154.184092 0.129E-03 0.344743 0.814E-03 0.013446 0.228E-04 874.3636
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.528519600838005E-002 -1.098649903262925E-005
|
|
-1.098649903262925E-005 1.344575312095249E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 3.094486 GB ] [ VIRT MEM : 10.148567 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2701.503742 s ] [ CPU TIME: 187418.664571 s ] <<<<< ..
|
|
|
|
* Number of generators 613469
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.105903
|
|
|
|
.. >>>>> [ RES MEM : 2.974602 GB ] [ VIRT MEM : 10.027687 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2701.549538 s ] [ CPU TIME: 187421.908066 s ] <<<<< ..
|
|
|
|
* Number of selectors 613469
|
|
* pt2_n_tasks_max 62
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.105903
|
|
* Correlation ratio 0.8786733268617377
|
|
|
|
Summary at N_det = 639424
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.11854054 -154.11781918
|
|
# Excit. (au) 0.00000000 0.00072136
|
|
# Excit. (eV) 0.00000000 0.01962934
|
|
# PT2 -0.07277976 0.00014502 -0.06627323 0.00012912
|
|
# rPT2 -0.07168406 0.00014284 -0.06539396 0.00012741
|
|
#
|
|
# E+PT2 -154.19132031 0.00014502 -154.18409241 0.00012912
|
|
# E+rPT2 -154.19022460 0.00014284 -154.18321314 0.00012741
|
|
# Excit. (au) 0.00000000 0.00020509 0.00722790 0.00019417
|
|
# Excit. (eV) 0.00000000 0.00558082 0.19668116 0.00528375
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 639424
|
|
N_states = 2
|
|
N_cfg = 54470
|
|
|
|
* State 1
|
|
< S^2 > = 3.406761188484311E-010
|
|
E = -154.118540543124
|
|
Variance = 0.368450934355245 +/- 8.698215473972247E-004
|
|
PT norm = 0.123633312696781 +/- 1.059287002537868E-004
|
|
PT2 = -7.277976427712421E-002 +/- 1.450213068536013E-004
|
|
rPT2 = -7.168405937884226E-002 +/- 1.428380000257625E-004
|
|
E+PT2 = -154.191320307401 +/- 1.450213068536013E-004
|
|
E+rPT2 = -154.190224602503 +/- 1.428380000257625E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.99999995358391
|
|
E = -154.117819178561
|
|
Variance = 0.344743090541472 +/- 8.139109354232145E-004
|
|
PT norm = 0.115955824006181 +/- 9.848614819429962E-005
|
|
PT2 = -6.627323244093308E-002 +/- 1.291215631229369E-004
|
|
rPT2 = -6.539396138060832E-002 +/- 1.274084604186274E-004
|
|
E+PT2 = -154.184092411002 +/- 1.291215631229369E-004
|
|
E+rPT2 = -154.183213139942 +/- 1.274084604186274E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 7.213645626507059E-004 1.962933723727203E-002
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 7.227896398846911E-003 0.196681155791305
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 7.011462560881421E-003 0.190791688779825
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.200049658044
|
|
Vee = 149.441591342420
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.190098212211
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.133175260869
|
|
Vee = 149.398807234410
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.166729287609
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0719 -156.95336910
|
|
-0.0793 -154.23841897
|
|
-0.0929 -154.21165102
|
|
-0.1183 -154.20103631
|
|
-0.1585 -154.19643920
|
|
-0.2086 -154.19467114
|
|
-0.2633 -154.19361850
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0824 -154.16802565 2.78534345 75.79308541
|
|
-0.0929 -154.19700713 0.04141183 1.12687383
|
|
-0.1021 -154.21671204 -0.00506102 -0.13771731
|
|
-0.1253 -154.21582688 -0.01479056 -0.40247189
|
|
-0.1637 -154.20465143 -0.00821224 -0.22346646
|
|
-0.2171 -154.19579899 -0.00112785 -0.03069046
|
|
-0.2723 -154.19080060 0.00281789 0.07667885
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 108773
|
|
* Number of unique beta determinants 108773
|
|
|
|
.. >>>>> [ RES MEM : 3.333046 GB ] [ VIRT MEM : 10.434692 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2720.683468 s ] [ CPU TIME: 188284.832765 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 1275632
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 7.470694147050381
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.9193219723 2.008682 0.984E-01 -153.7080396006 0.056480 0.252E+01
|
|
1 -154.1080862519 1.996201 0.526E-02 -154.0275624128 0.022993 0.498E-01
|
|
2 -154.1220886327 1.999353 0.582E-03 -154.1131991603 0.003874 0.399E-02
|
|
3 -154.1253617299 0.000438 0.601E-03 -154.1235683038 1.999988 0.694E-04
|
|
4 -154.1269062951 0.000060 0.774E-04 -154.1237402231 2.000000 0.901E-05
|
|
5 -154.1271002918 0.000010 0.117E-04 -154.1237627130 2.000000 0.118E-05
|
|
6 -154.1271292710 0.000002 0.178E-05 -154.1237656265 2.000000 0.169E-06
|
|
7 -154.1271337734 0.000000 0.266E-06 -154.1237660406 2.000000 0.234E-07
|
|
8 -154.1271344588 0.000000 0.389E-07 -154.1237661019 2.000000 0.347E-08
|
|
9 -154.1271345604 0.000000 0.562E-08 -154.1237661115 2.000000 0.542E-09
|
|
10 -154.1271345754 -0.000000 0.801E-09 -154.1237661130 2.000000 0.824E-10
|
|
11 -154.1271345776 -0.000000 0.117E-09 -154.1237661133 2.000000 0.122E-10
|
|
12 -154.1271345779 -0.000000 0.168E-10 -154.1237661133 2.000000 0.179E-11
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.004559 GB ] [ VIRT MEM : 16.232872 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3049.247666 s ] [ CPU TIME: 201757.627378 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.225960 GB ] [ VIRT MEM : 9.997505 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3049.801641 s ] [ CPU TIME: 201761.350621 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1271345778887
|
|
* S^2 of state 1 -0.1642164183633696E-08
|
|
* Energy of state 2 -154.1237661133157
|
|
* S^2 of state 2 2.000000000415972
|
|
* Saved determinants 1275632
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 3.246960 GB ] [ VIRT MEM : 10.016552 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3066.315436 s ] [ CPU TIME: 201993.611586 s ] <<<<< ..
|
|
|
|
* Number of generators 1200410
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.050239
|
|
|
|
.. >>>>> [ RES MEM : 3.303093 GB ] [ VIRT MEM : 10.077473 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3066.976075 s ] [ CPU TIME: 202039.180982 s ] <<<<< ..
|
|
|
|
* Number of selectors 1200410
|
|
* pt2_n_tasks_max 121
|
|
* PT2 Energy denominator -154.1271345778887
|
|
* PT2 Energy denominator -154.1237661133157
|
|
|
|
.. >>>>> [ RES MEM : 3.690792 GB ] [ VIRT MEM : 10.477169 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3067.984445 s ] [ CPU TIME: 202105.767950 s ] <<<<< ..
|
|
|
|
* Number of generators 602124
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 3.686333 GB ] [ VIRT MEM : 10.472504 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3068.023755 s ] [ CPU TIME: 202108.591349 s ] <<<<< ..
|
|
|
|
* Number of selectors 602124
|
|
* pt2_n_tasks_max 61
|
|
* Number of tasks 670056
|
|
* Number of fragmented tasks 7227
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.486224798411131
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.192136 0.419E-03 0.340722 0.428E-02 0.013119 0.939E-04 172.9345
|
|
4 -154.192062 0.223E-03 0.339863 0.278E-02 0.013127 0.445E-04 212.8874
|
|
5 -154.191764 0.351E-03 0.337558 0.320E-02 0.013098 0.463E-04 249.0991
|
|
6 -154.191836 0.301E-03 0.337279 0.261E-02 0.013133 0.461E-04 289.6474
|
|
7 -154.191592 0.386E-03 0.336205 0.256E-02 0.013082 0.673E-04 315.9828
|
|
8 -154.191735 0.350E-03 0.337084 0.231E-02 0.013101 0.604E-04 351.8436
|
|
9 -154.191696 0.300E-03 0.336726 0.201E-02 0.013094 0.517E-04 388.3009
|
|
10 -154.191940 0.333E-03 0.338093 0.217E-02 0.013139 0.548E-04 396.8024
|
|
11 -154.191872 0.313E-03 0.338077 0.198E-02 0.013116 0.533E-04 408.9900
|
|
12 -154.191794 0.290E-03 0.337435 0.185E-02 0.013110 0.488E-04 434.5377
|
|
13 -154.191847 0.272E-03 0.337683 0.172E-02 0.013122 0.464E-04 445.8154
|
|
14 -154.191835 0.252E-03 0.337556 0.160E-02 0.013124 0.430E-04 470.5894
|
|
15 -154.191812 0.235E-03 0.337512 0.148E-02 0.013117 0.406E-04 487.2976
|
|
16 -154.191814 0.220E-03 0.337487 0.140E-02 0.013115 0.386E-04 490.1377
|
|
17 -154.191889 0.220E-03 0.337781 0.134E-02 0.013134 0.410E-04 499.3116
|
|
18 -154.192249 0.390E-03 0.340079 0.247E-02 0.013191 0.657E-04 518.9306
|
|
19 -154.192307 0.373E-03 0.340524 0.238E-02 0.013198 0.625E-04 546.6509
|
|
20 -154.192243 0.360E-03 0.340096 0.230E-02 0.013187 0.602E-04 573.2604
|
|
21 -154.192344 0.360E-03 0.340861 0.229E-02 0.013200 0.612E-04 577.0984
|
|
22 -154.192282 0.349E-03 0.340601 0.220E-02 0.013186 0.600E-04 588.6330
|
|
23 -154.192352 0.340E-03 0.341156 0.217E-02 0.013194 0.578E-04 598.4110
|
|
24 -154.192341 0.326E-03 0.340963 0.209E-02 0.013196 0.553E-04 611.3110
|
|
25 -154.192418 0.324E-03 0.341423 0.208E-02 0.013209 0.544E-04 618.7125
|
|
26 -154.192427 0.312E-03 0.341399 0.200E-02 0.013213 0.524E-04 625.3968
|
|
27 -154.192459 0.301E-03 0.341420 0.192E-02 0.013223 0.515E-04 651.5725
|
|
28 -154.192393 0.298E-03 0.340980 0.191E-02 0.013213 0.507E-04 674.7311
|
|
29 -154.192457 0.295E-03 0.341269 0.186E-02 0.013227 0.508E-04 698.4677
|
|
30 -154.192484 0.278E-03 0.341569 0.178E-02 0.013226 0.481E-04 719.4896
|
|
31 -154.192422 0.276E-03 0.341290 0.174E-02 0.013213 0.482E-04 726.3800
|
|
32 -154.192377 0.271E-03 0.340985 0.171E-02 0.013207 0.471E-04 750.7267
|
|
33 -154.192352 0.261E-03 0.340744 0.165E-02 0.013206 0.456E-04 758.7551
|
|
34 -154.192336 0.253E-03 0.340600 0.160E-02 0.013204 0.443E-04 781.3624
|
|
35 -154.192338 0.246E-03 0.340522 0.156E-02 0.013208 0.432E-04 790.5296
|
|
36 -154.192322 0.237E-03 0.340307 0.148E-02 0.013209 0.426E-04 798.9376
|
|
37 -154.192292 0.232E-03 0.340028 0.147E-02 0.013207 0.415E-04 805.4360
|
|
38 -154.192286 0.226E-03 0.339955 0.143E-02 0.013207 0.403E-04 810.7471
|
|
39 -154.192259 0.222E-03 0.339818 0.140E-02 0.013202 0.396E-04 818.9895
|
|
40 -154.192258 0.216E-03 0.339714 0.137E-02 0.013206 0.387E-04 829.5178
|
|
41 -154.192228 0.210E-03 0.339591 0.132E-02 0.013200 0.381E-04 845.5995
|
|
42 -154.192223 0.204E-03 0.339612 0.128E-02 0.013199 0.372E-04 862.1897
|
|
43 -154.192282 0.208E-03 0.340008 0.132E-02 0.013208 0.376E-04 882.4051
|
|
44 -154.192240 0.208E-03 0.339667 0.133E-02 0.013204 0.369E-04 885.8304
|
|
45 -154.192197 0.208E-03 0.339448 0.132E-02 0.013196 0.375E-04 895.1166
|
|
46 -154.192207 0.202E-03 0.339578 0.129E-02 0.013196 0.359E-04 897.8810
|
|
47 -154.192160 0.203E-03 0.339376 0.128E-02 0.013185 0.367E-04 916.7956
|
|
48 -154.192165 0.199E-03 0.339431 0.125E-02 0.013185 0.359E-04 924.1435
|
|
49 -154.192140 0.202E-03 0.339298 0.126E-02 0.013180 0.369E-04 930.7990
|
|
50 -154.192169 0.200E-03 0.339467 0.124E-02 0.013185 0.365E-04 941.7007
|
|
51 -154.192164 0.196E-03 0.339385 0.122E-02 0.013187 0.358E-04 950.2407
|
|
52 -154.192165 0.194E-03 0.339417 0.121E-02 0.013185 0.353E-04 958.2391
|
|
53 -154.192134 0.193E-03 0.339309 0.119E-02 0.013178 0.355E-04 962.0368
|
|
54 -154.192107 0.192E-03 0.339075 0.119E-02 0.013176 0.349E-04 969.9090
|
|
55 -154.192040 0.193E-03 0.338654 0.118E-02 0.013165 0.355E-04 977.6774
|
|
56 -154.192052 0.190E-03 0.338787 0.117E-02 0.013165 0.349E-04 980.9996
|
|
57 -154.192062 0.187E-03 0.338772 0.115E-02 0.013170 0.345E-04 983.5793
|
|
58 -154.192067 0.193E-03 0.338884 0.115E-02 0.013167 0.368E-04 993.6959
|
|
59 -154.192058 0.190E-03 0.338871 0.113E-02 0.013165 0.363E-04 995.4935
|
|
60 -154.192028 0.190E-03 0.338687 0.113E-02 0.013160 0.360E-04 1000.6935
|
|
61 -154.191996 0.189E-03 0.338502 0.112E-02 0.013154 0.359E-04 1007.4569
|
|
62 -154.192006 0.186E-03 0.338542 0.110E-02 0.013156 0.354E-04 1013.3926
|
|
63 -154.191974 0.183E-03 0.338352 0.109E-02 0.013151 0.340E-04 1022.6982
|
|
64 -154.191981 0.180E-03 0.338439 0.108E-02 0.013151 0.335E-04 1025.4466
|
|
65 -154.192009 0.179E-03 0.338607 0.108E-02 0.013155 0.333E-04 1028.9361
|
|
66 -154.192022 0.177E-03 0.338621 0.106E-02 0.013160 0.331E-04 1031.2061
|
|
67 -154.192035 0.175E-03 0.338667 0.104E-02 0.013163 0.328E-04 1035.6646
|
|
68 -154.192035 0.172E-03 0.338588 0.103E-02 0.013166 0.324E-04 1042.2296
|
|
69 -154.192086 0.173E-03 0.338825 0.102E-02 0.013177 0.326E-04 1050.7697
|
|
70 -154.192055 0.173E-03 0.338630 0.102E-02 0.013171 0.326E-04 1052.4327
|
|
71 -154.192019 0.176E-03 0.338510 0.102E-02 0.013162 0.331E-04 1060.0363
|
|
72 -154.191988 0.176E-03 0.338353 0.101E-02 0.013155 0.332E-04 1061.6303
|
|
73 -154.191990 0.174E-03 0.338381 0.100E-02 0.013155 0.328E-04 1062.9362
|
|
74 -154.192008 0.172E-03 0.338501 0.995E-03 0.013158 0.325E-04 1074.6826
|
|
76 -154.192035 0.175E-03 0.338651 0.101E-02 0.013163 0.332E-04 1078.7660
|
|
77 -154.192056 0.169E-03 0.338805 0.973E-03 0.013166 0.322E-04 1086.1116
|
|
78 -154.192072 0.168E-03 0.338908 0.966E-03 0.013168 0.319E-04 1092.9381
|
|
80 -154.192077 0.164E-03 0.338906 0.945E-03 0.013171 0.311E-04 1103.5253
|
|
81 -154.192075 0.162E-03 0.338921 0.934E-03 0.013170 0.308E-04 1105.2874
|
|
82 -154.192058 0.161E-03 0.338798 0.930E-03 0.013167 0.305E-04 1109.5378
|
|
83 -154.192051 0.160E-03 0.338765 0.927E-03 0.013166 0.303E-04 1111.0519
|
|
84 -154.192052 0.158E-03 0.338777 0.916E-03 0.013166 0.299E-04 1116.9371
|
|
85 -154.192066 0.157E-03 0.338856 0.908E-03 0.013168 0.297E-04 1121.0105
|
|
86 -154.192093 0.157E-03 0.339013 0.911E-03 0.013173 0.298E-04 1127.1878
|
|
87 -154.192100 0.156E-03 0.339090 0.904E-03 0.013173 0.295E-04 1133.9145
|
|
88 -154.192095 0.154E-03 0.339080 0.894E-03 0.013172 0.292E-04 1135.3745
|
|
89 -154.192097 0.153E-03 0.339114 0.884E-03 0.013171 0.288E-04 1140.1017
|
|
91 -154.192116 0.150E-03 0.339238 0.870E-03 0.013174 0.283E-04 1150.2773
|
|
92 -154.192108 0.149E-03 0.339215 0.861E-03 0.013172 0.281E-04 1153.6846
|
|
93 -154.192087 0.149E-03 0.339111 0.860E-03 0.013168 0.282E-04 1158.7203
|
|
94 -154.192097 0.148E-03 0.339127 0.851E-03 0.013172 0.281E-04 1159.8744
|
|
96 -154.192104 0.145E-03 0.339162 0.836E-03 0.013173 0.275E-04 1167.0298
|
|
97 -154.192100 0.143E-03 0.339121 0.828E-03 0.013173 0.272E-04 1172.6996
|
|
98 -154.192118 0.144E-03 0.339226 0.830E-03 0.013176 0.272E-04 1174.0587
|
|
100 -154.192154 0.145E-03 0.339435 0.832E-03 0.013183 0.274E-04 1177.8828
|
|
101 -154.192138 0.144E-03 0.339333 0.830E-03 0.013180 0.272E-04 1179.9009
|
|
103 -154.192137 0.143E-03 0.339301 0.821E-03 0.013181 0.270E-04 1188.0331
|
|
104 -154.192139 0.141E-03 0.339297 0.814E-03 0.013182 0.267E-04 1196.5347
|
|
105 -154.192106 0.144E-03 0.339089 0.832E-03 0.013176 0.271E-04 1202.5026
|
|
106 -154.192107 0.142E-03 0.339095 0.824E-03 0.013176 0.268E-04 1204.2781
|
|
107 -154.192091 0.142E-03 0.339054 0.818E-03 0.013172 0.269E-04 1206.7256
|
|
109 -154.192062 0.140E-03 0.338899 0.821E-03 0.013166 0.260E-04 1208.4439
|
|
110 -154.192076 0.139E-03 0.339045 0.827E-03 0.013167 0.258E-04 1211.6528
|
|
111 -154.192066 0.139E-03 0.338997 0.820E-03 0.013165 0.257E-04 1218.5108
|
|
112 -154.192052 0.138E-03 0.338897 0.819E-03 0.013162 0.255E-04 1220.1348
|
|
113 -154.192048 0.137E-03 0.338839 0.814E-03 0.013163 0.253E-04 1225.8073
|
|
114 -154.192033 0.137E-03 0.338730 0.814E-03 0.013161 0.252E-04 1231.5526
|
|
115 -154.192018 0.136E-03 0.338651 0.811E-03 0.013158 0.251E-04 1235.9426
|
|
118 -154.192044 0.133E-03 0.338811 0.792E-03 0.013162 0.245E-04 1239.7589
|
|
119 -154.192049 0.132E-03 0.338888 0.789E-03 0.013161 0.243E-04 1241.1207
|
|
120 -154.192069 0.132E-03 0.339029 0.795E-03 0.013164 0.243E-04 1248.9811
|
|
122 -154.192051 0.133E-03 0.338905 0.805E-03 0.013162 0.242E-04 1253.5620
|
|
123 -154.192066 0.133E-03 0.339000 0.804E-03 0.013164 0.241E-04 1261.8214
|
|
124 -154.192086 0.133E-03 0.339095 0.803E-03 0.013169 0.243E-04 1269.6431
|
|
125 -154.192110 0.134E-03 0.339215 0.806E-03 0.013173 0.246E-04 1277.0332
|
|
126 -154.192121 0.134E-03 0.339274 0.802E-03 0.013175 0.245E-04 1283.1923
|
|
128 -154.192119 0.131E-03 0.339292 0.794E-03 0.013175 0.238E-04 1290.6712
|
|
129 -154.192118 0.130E-03 0.339273 0.788E-03 0.013175 0.236E-04 1293.1178
|
|
131 -154.192129 0.128E-03 0.339298 0.776E-03 0.013178 0.234E-04 1297.6327
|
|
132 -154.192148 0.129E-03 0.339398 0.777E-03 0.013182 0.235E-04 1299.1262
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 7.732037 GB ] [ VIRT MEM : 16.176189 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4371.304899 s ] [ CPU TIME: 294816.955918 s ] <<<<< ..
|
|
|
|
* Number of generators 770507
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 6.793182 GB ] [ VIRT MEM : 15.191910 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4371.469677 s ] [ CPU TIME: 294824.350403 s ] <<<<< ..
|
|
|
|
* Number of selectors 770507
|
|
* pt2_n_tasks_max 78
|
|
* Number of tasks 857104
|
|
* Number of fragmented tasks 7491
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.500348060913383
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.183829 0.800E-03 0.319448 0.516E-02 0.011894 0.130E-03 239.5573
|
|
4 -154.184980 0.139E-02 0.325149 0.725E-02 0.012136 0.281E-03 293.4488
|
|
5 -154.185223 0.108E-02 0.326774 0.571E-02 0.012173 0.217E-03 337.2178
|
|
6 -154.184927 0.906E-03 0.325636 0.471E-02 0.012097 0.185E-03 387.6161
|
|
7 -154.185044 0.769E-03 0.326341 0.402E-02 0.012117 0.157E-03 427.6717
|
|
8 -154.185067 0.664E-03 0.325931 0.350E-02 0.012141 0.138E-03 472.9910
|
|
9 -154.185032 0.571E-03 0.325868 0.296E-02 0.012127 0.120E-03 516.5045
|
|
10 -154.184850 0.534E-03 0.324903 0.279E-02 0.012092 0.111E-03 526.2842
|
|
11 -154.185297 0.666E-03 0.327603 0.374E-02 0.012168 0.127E-03 539.5180
|
|
12 -154.185154 0.614E-03 0.327009 0.345E-02 0.012135 0.117E-03 567.9965
|
|
13 -154.185033 0.577E-03 0.326257 0.326E-02 0.012114 0.109E-03 579.8790
|
|
14 -154.185075 0.536E-03 0.326385 0.302E-02 0.012126 0.102E-03 611.7688
|
|
15 -154.185217 0.516E-03 0.327036 0.287E-02 0.012155 0.988E-04 637.5689
|
|
16 -154.185169 0.484E-03 0.326792 0.269E-02 0.012145 0.929E-04 639.1041
|
|
17 -154.184958 0.502E-03 0.325463 0.287E-02 0.012112 0.934E-04 648.4095
|
|
18 -154.184864 0.473E-03 0.324925 0.270E-02 0.012095 0.882E-04 674.4109
|
|
19 -154.184771 0.457E-03 0.324461 0.259E-02 0.012076 0.855E-04 711.9693
|
|
20 -154.184826 0.437E-03 0.324857 0.249E-02 0.012084 0.815E-04 747.6255
|
|
21 -154.184729 0.411E-03 0.324260 0.236E-02 0.012067 0.762E-04 752.9324
|
|
22 -154.184769 0.394E-03 0.324458 0.226E-02 0.012074 0.730E-04 767.7156
|
|
23 -154.184741 0.377E-03 0.324216 0.217E-02 0.012072 0.697E-04 776.9503
|
|
24 -154.184746 0.359E-03 0.324268 0.208E-02 0.012072 0.662E-04 787.8649
|
|
25 -154.184829 0.355E-03 0.324818 0.207E-02 0.012085 0.646E-04 796.9873
|
|
26 -154.184774 0.345E-03 0.324515 0.201E-02 0.012074 0.629E-04 804.6769
|
|
27 -154.184875 0.355E-03 0.325345 0.216E-02 0.012086 0.630E-04 839.0420
|
|
28 -154.184818 0.347E-03 0.324933 0.212E-02 0.012078 0.612E-04 870.9437
|
|
29 -154.184868 0.338E-03 0.325321 0.208E-02 0.012084 0.593E-04 899.5497
|
|
30 -154.184892 0.328E-03 0.325403 0.201E-02 0.012091 0.577E-04 926.9403
|
|
31 -154.184827 0.326E-03 0.324982 0.200E-02 0.012081 0.572E-04 935.4306
|
|
32 -154.184842 0.315E-03 0.325093 0.194E-02 0.012082 0.554E-04 967.1502
|
|
33 -154.184811 0.307E-03 0.324876 0.189E-02 0.012077 0.539E-04 976.6300
|
|
34 -154.184778 0.303E-03 0.324669 0.186E-02 0.012072 0.534E-04 1007.5653
|
|
35 -154.184780 0.294E-03 0.324606 0.181E-02 0.012074 0.519E-04 1017.4271
|
|
36 -154.184783 0.286E-03 0.324646 0.176E-02 0.012075 0.504E-04 1032.9296
|
|
37 -154.184761 0.281E-03 0.324483 0.172E-02 0.012074 0.496E-04 1039.7113
|
|
38 -154.184767 0.273E-03 0.324495 0.168E-02 0.012076 0.483E-04 1046.0740
|
|
39 -154.184764 0.266E-03 0.324545 0.163E-02 0.012074 0.471E-04 1057.6608
|
|
40 -154.184831 0.270E-03 0.324905 0.164E-02 0.012088 0.485E-04 1068.8592
|
|
41 -154.184835 0.263E-03 0.324872 0.160E-02 0.012089 0.473E-04 1090.0794
|
|
42 -154.184861 0.258E-03 0.325023 0.157E-02 0.012093 0.463E-04 1111.2971
|
|
43 -154.184831 0.254E-03 0.324793 0.155E-02 0.012090 0.453E-04 1136.1518
|
|
44 -154.184901 0.251E-03 0.325101 0.151E-02 0.012106 0.455E-04 1141.1591
|
|
45 -154.184898 0.245E-03 0.325045 0.148E-02 0.012106 0.445E-04 1153.0103
|
|
46 -154.184860 0.243E-03 0.324836 0.146E-02 0.012099 0.441E-04 1155.1541
|
|
47 -154.184795 0.240E-03 0.324518 0.145E-02 0.012085 0.430E-04 1178.4098
|
|
48 -154.184795 0.235E-03 0.324531 0.142E-02 0.012085 0.420E-04 1186.0564
|
|
49 -154.184822 0.232E-03 0.324775 0.141E-02 0.012087 0.412E-04 1195.8117
|
|
50 -154.184831 0.227E-03 0.324878 0.138E-02 0.012086 0.403E-04 1210.4436
|
|
51 -154.184897 0.232E-03 0.325229 0.140E-02 0.012098 0.414E-04 1222.1772
|
|
52 -154.184922 0.229E-03 0.325285 0.137E-02 0.012105 0.413E-04 1231.1803
|
|
53 -154.184910 0.234E-03 0.325189 0.140E-02 0.012103 0.420E-04 1236.3181
|
|
54 -154.184874 0.233E-03 0.324969 0.140E-02 0.012097 0.417E-04 1247.1134
|
|
55 -154.184906 0.231E-03 0.325172 0.139E-02 0.012102 0.412E-04 1255.8066
|
|
56 -154.184886 0.223E-03 0.324964 0.133E-02 0.012101 0.403E-04 1258.7272
|
|
57 -154.184901 0.220E-03 0.325051 0.131E-02 0.012104 0.397E-04 1261.0476
|
|
58 -154.184920 0.217E-03 0.325275 0.131E-02 0.012104 0.390E-04 1271.8463
|
|
59 -154.184910 0.219E-03 0.325215 0.132E-02 0.012101 0.393E-04 1274.1364
|
|
60 -154.184892 0.216E-03 0.325117 0.130E-02 0.012098 0.388E-04 1281.5697
|
|
61 -154.184938 0.217E-03 0.325435 0.132E-02 0.012104 0.387E-04 1289.6897
|
|
62 -154.184947 0.210E-03 0.325491 0.129E-02 0.012105 0.374E-04 1296.7322
|
|
63 -154.184934 0.207E-03 0.325394 0.127E-02 0.012104 0.368E-04 1308.6970
|
|
64 -154.184921 0.204E-03 0.325286 0.125E-02 0.012103 0.363E-04 1311.4710
|
|
65 -154.184916 0.194E-03 0.325190 0.118E-02 0.012104 0.348E-04 1317.3533
|
|
67 -154.184958 0.188E-03 0.325455 0.115E-02 0.012111 0.335E-04 1325.0093
|
|
68 -154.184993 0.188E-03 0.325732 0.117E-02 0.012115 0.333E-04 1330.2053
|
|
69 -154.184990 0.185E-03 0.325699 0.115E-02 0.012115 0.328E-04 1337.5004
|
|
71 -154.184962 0.178E-03 0.325521 0.110E-02 0.012110 0.319E-04 1347.7772
|
|
73 -154.185013 0.177E-03 0.325893 0.110E-02 0.012117 0.314E-04 1350.6734
|
|
74 -154.185016 0.175E-03 0.325941 0.108E-02 0.012116 0.311E-04 1361.4931
|
|
75 -154.185028 0.173E-03 0.326023 0.107E-02 0.012118 0.307E-04 1365.2972
|
|
76 -154.185038 0.171E-03 0.326084 0.106E-02 0.012119 0.304E-04 1367.0732
|
|
77 -154.185009 0.171E-03 0.325917 0.106E-02 0.012114 0.304E-04 1377.2259
|
|
78 -154.185031 0.170E-03 0.326075 0.105E-02 0.012117 0.302E-04 1384.5682
|
|
79 -154.185018 0.168E-03 0.325986 0.104E-02 0.012116 0.298E-04 1387.0736
|
|
80 -154.185039 0.164E-03 0.326100 0.102E-02 0.012119 0.292E-04 1396.8947
|
|
81 -154.185023 0.163E-03 0.326004 0.101E-02 0.012116 0.290E-04 1398.7438
|
|
82 -154.185025 0.161E-03 0.326047 0.999E-03 0.012116 0.286E-04 1405.4380
|
|
83 -154.185015 0.160E-03 0.326022 0.995E-03 0.012113 0.282E-04 1406.6600
|
|
84 -154.185037 0.159E-03 0.326166 0.993E-03 0.012116 0.280E-04 1415.2036
|
|
85 -154.185077 0.162E-03 0.326412 0.101E-02 0.012123 0.285E-04 1418.3078
|
|
86 -154.185089 0.161E-03 0.326421 0.100E-02 0.012127 0.283E-04 1427.0160
|
|
87 -154.185134 0.166E-03 0.326699 0.103E-02 0.012135 0.291E-04 1433.6763
|
|
89 -154.185098 0.165E-03 0.326476 0.103E-02 0.012129 0.289E-04 1440.2627
|
|
90 -154.185094 0.161E-03 0.326473 0.100E-02 0.012127 0.283E-04 1441.3329
|
|
91 -154.185078 0.160E-03 0.326358 0.999E-03 0.012125 0.281E-04 1452.1580
|
|
92 -154.185070 0.159E-03 0.326296 0.990E-03 0.012124 0.278E-04 1457.1203
|
|
93 -154.185083 0.157E-03 0.326362 0.981E-03 0.012127 0.276E-04 1463.8185
|
|
95 -154.185081 0.159E-03 0.326396 0.987E-03 0.012125 0.279E-04 1465.4355
|
|
96 -154.185091 0.158E-03 0.326450 0.978E-03 0.012127 0.277E-04 1471.1665
|
|
97 -154.185101 0.156E-03 0.326481 0.968E-03 0.012130 0.275E-04 1481.1015
|
|
98 -154.185085 0.156E-03 0.326420 0.960E-03 0.012126 0.274E-04 1483.4164
|
|
100 -154.185052 0.151E-03 0.326201 0.932E-03 0.012122 0.267E-04 1486.8193
|
|
101 -154.185062 0.150E-03 0.326279 0.926E-03 0.012123 0.264E-04 1490.0993
|
|
103 -154.185049 0.147E-03 0.326178 0.912E-03 0.012121 0.260E-04 1498.4505
|
|
104 -154.185044 0.146E-03 0.326166 0.903E-03 0.012119 0.258E-04 1508.8397
|
|
105 -154.185040 0.145E-03 0.326124 0.895E-03 0.012119 0.255E-04 1515.3010
|
|
106 -154.185046 0.146E-03 0.326144 0.908E-03 0.012121 0.257E-04 1516.4956
|
|
107 -154.185071 0.147E-03 0.326311 0.915E-03 0.012125 0.258E-04 1518.8662
|
|
109 -154.185056 0.145E-03 0.326194 0.904E-03 0.012123 0.255E-04 1522.3201
|
|
110 -154.185046 0.144E-03 0.326114 0.899E-03 0.012122 0.253E-04 1526.3976
|
|
111 -154.185046 0.143E-03 0.326140 0.891E-03 0.012121 0.251E-04 1533.7374
|
|
112 -154.185039 0.142E-03 0.326112 0.884E-03 0.012119 0.249E-04 1535.5645
|
|
113 -154.185047 0.139E-03 0.326196 0.863E-03 0.012119 0.245E-04 1541.8403
|
|
114 -154.185036 0.138E-03 0.326145 0.857E-03 0.012117 0.244E-04 1549.4022
|
|
115 -154.185044 0.137E-03 0.326215 0.852E-03 0.012118 0.242E-04 1552.6493
|
|
116 -154.185051 0.136E-03 0.326258 0.846E-03 0.012119 0.240E-04 1554.6892
|
|
118 -154.185023 0.135E-03 0.326079 0.843E-03 0.012115 0.238E-04 1557.4801
|
|
119 -154.185022 0.134E-03 0.326065 0.836E-03 0.012115 0.236E-04 1558.9404
|
|
120 -154.185020 0.133E-03 0.326055 0.829E-03 0.012114 0.234E-04 1570.3473
|
|
122 -154.185039 0.131E-03 0.326204 0.814E-03 0.012116 0.232E-04 1573.5491
|
|
123 -154.185044 0.130E-03 0.326239 0.809E-03 0.012117 0.230E-04 1583.8840
|
|
124 -154.185030 0.130E-03 0.326172 0.805E-03 0.012114 0.230E-04 1594.4340
|
|
125 -154.185030 0.129E-03 0.326154 0.798E-03 0.012114 0.228E-04 1599.8979
|
|
126 -154.185015 0.129E-03 0.326054 0.798E-03 0.012112 0.227E-04 1608.7203
|
|
128 -154.184993 0.128E-03 0.325940 0.791E-03 0.012108 0.226E-04 1615.0951
|
|
129 -154.184981 0.127E-03 0.325893 0.787E-03 0.012105 0.226E-04 1616.1093
|
|
131 -154.184977 0.124E-03 0.325820 0.768E-03 0.012106 0.219E-04 1624.7641
|
|
134 -154.185000 0.124E-03 0.325966 0.771E-03 0.012109 0.219E-04 1630.8267
|
|
135 -154.185006 0.124E-03 0.326008 0.766E-03 0.012111 0.218E-04 1632.4673
|
|
136 -154.184993 0.122E-03 0.325954 0.755E-03 0.012108 0.214E-04 1637.5085
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.317791242618126E-002 2.000755460971120E-006
|
|
2.000755460971120E-006 1.210758011955195E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 3.819351 GB ] [ VIRT MEM : 10.766319 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6020.704935 s ] [ CPU TIME: 412298.740332 s ] <<<<< ..
|
|
|
|
* Number of generators 1200410
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.050239
|
|
|
|
.. >>>>> [ RES MEM : 3.788490 GB ] [ VIRT MEM : 10.685257 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6020.763741 s ] [ CPU TIME: 412302.963589 s ] <<<<< ..
|
|
|
|
* Number of selectors 1200410
|
|
* pt2_n_tasks_max 121
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.050239
|
|
* Correlation ratio 0.8916154027674569
|
|
|
|
Summary at N_det = 1275632
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.12713458 -154.12376611
|
|
# Excit. (au) 0.00000000 0.00336846
|
|
# Excit. (eV) 0.00000000 0.09166063
|
|
# PT2 -0.06499799 0.00012896 -0.06122708 0.00012188
|
|
# rPT2 -0.06415259 0.00012728 -0.06049464 0.00012042
|
|
#
|
|
# E+PT2 -154.19213257 0.00012896 -154.18499319 0.00012188
|
|
# E+rPT2 -154.19128717 0.00012728 -154.18426075 0.00012042
|
|
# Excit. (au) 0.00000000 0.00018237 0.00713937 0.00017744
|
|
# Excit. (eV) 0.00000000 0.00496257 0.19427234 0.00482833
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 1275632
|
|
N_states = 2
|
|
N_cfg = 91983
|
|
|
|
* State 1
|
|
< S^2 > = -1.642164183633696E-009
|
|
E = -154.127134577889
|
|
Variance = 0.339339567865042 +/- 7.731928016722484E-004
|
|
PT norm = 0.114795088859155 +/- 1.027653326085367E-004
|
|
PT2 = -6.499798964528399E-002 +/- 1.289556531697273E-004
|
|
rPT2 = -6.415259240071486E-002 +/- 1.272783896965606E-004
|
|
E+PT2 = -154.192132567534 +/- 1.289556531697273E-004
|
|
E+rPT2 = -154.191287170289 +/- 1.272783896965606E-004
|
|
|
|
* State 2
|
|
< S^2 > = 2.00000000041597
|
|
E = -154.123766113316
|
|
Variance = 0.325954411668297 +/- 7.546557696650125E-004
|
|
PT norm = 0.110034449694411 +/- 9.732257399560472E-005
|
|
PT2 = -6.122708029501270E-002 +/- 1.218794534512230E-004
|
|
rPT2 = -6.049463663514944E-002 +/- 1.204214412037369E-004
|
|
E+PT2 = -154.184993193611 +/- 1.218794534512230E-004
|
|
E+rPT2 = -154.184260749951 +/- 1.204214412037369E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 3.368464572986340E-003 9.166062556772549E-002
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 7.139373923265552E-003 0.194272335596590
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 7.026420338553815E-003 0.191198710800942
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.204415269924
|
|
Vee = 149.421014821829
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.206446309918
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.133092232798
|
|
Vee = 149.380706349487
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.178800209707
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0717 -154.20033806
|
|
-0.0719 -154.23271677
|
|
-0.0793 -154.23449530
|
|
-0.0929 -154.21723251
|
|
-0.1183 -154.20531111
|
|
-0.1585 -154.19943646
|
|
-0.2086 -154.19696107
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0654 -154.19719616 0.00314190 0.08549542
|
|
-0.0824 -154.17387813 0.05883864 1.60108169
|
|
-0.0929 -154.19362763 0.04086767 1.11206629
|
|
-0.1021 -154.20853367 0.00869885 0.23670779
|
|
-0.1253 -154.21058403 -0.00527292 -0.14348360
|
|
-0.1637 -154.20355142 -0.00411495 -0.11197366
|
|
-0.2171 -154.19645581 0.00050526 0.01374896
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 181451
|
|
* Number of unique beta determinants 181451
|
|
|
|
.. >>>>> [ RES MEM : 4.159946 GB ] [ VIRT MEM : 10.940830 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6081.568966 s ] [ CPU TIME: 414534.456598 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 2591190
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 15.05625276267529
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.9146140214 2.007641 0.106E+00 -153.3196088346 0.226901 0.105E+04
|
|
1 -154.1114940979 1.995749 0.583E-02 -153.7592310199 0.188776 0.226E+00
|
|
2 -154.1273140734 1.999334 0.719E-03 -154.1033696786 0.008172 0.115E-01
|
|
3 -154.1314327716 0.000869 0.101E-02 -154.1291236450 2.000000 0.958E-04
|
|
4 -154.1339816203 0.000161 0.127E-03 -154.1293610665 2.000002 0.130E-04
|
|
5 -154.1343188023 0.000035 0.202E-04 -154.1293939292 2.000000 0.190E-05
|
|
6 -154.1343740286 0.000007 0.366E-05 -154.1293986206 2.000000 0.309E-06
|
|
7 -154.1343835352 0.000001 0.704E-06 -154.1293993801 2.000000 0.503E-07
|
|
8 -154.1343852680 0.000000 0.119E-06 -154.1293995077 2.000000 0.800E-08
|
|
9 -154.1343855627 0.000000 0.166E-07 -154.1293995299 2.000000 0.128E-08
|
|
10 -154.1343856058 -0.000000 0.251E-08 -154.1293995336 2.000000 0.221E-09
|
|
11 -154.1343856122 -0.000000 0.365E-09 -154.1293995343 2.000000 0.363E-10
|
|
12 -154.1343856131 -0.000000 0.485E-10 -154.1293995344 2.000000 0.567E-11
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.704659 GB ] [ VIRT MEM : 23.394638 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7075.659866 s ] [ CPU TIME: 449581.332140 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.966656 GB ] [ VIRT MEM : 10.729584 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7076.775156 s ] [ CPU TIME: 449582.444655 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1343856131233
|
|
* S^2 of state 1 -0.9446365026170427E-08
|
|
* Energy of state 2 -154.1293995343626
|
|
* S^2 of state 2 1.999999982563546
|
|
* Saved determinants 2591190
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 4.009888 GB ] [ VIRT MEM : 10.768650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7109.014459 s ] [ CPU TIME: 449988.224261 s ] <<<<< ..
|
|
|
|
* Number of generators 2389167
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.031203
|
|
|
|
.. >>>>> [ RES MEM : 4.057564 GB ] [ VIRT MEM : 10.797234 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7110.171766 s ] [ CPU TIME: 450052.696722 s ] <<<<< ..
|
|
|
|
* Number of selectors 2389167
|
|
* pt2_n_tasks_max 239
|
|
* PT2 Energy denominator -154.1343856131233
|
|
* PT2 Energy denominator -154.1293995343626
|
|
|
|
.. >>>>> [ RES MEM : 4.802448 GB ] [ VIRT MEM : 11.562614 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7112.260299 s ] [ CPU TIME: 450170.450233 s ] <<<<< ..
|
|
|
|
* Number of generators 1211086
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 4.811508 GB ] [ VIRT MEM : 11.571896 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7112.328145 s ] [ CPU TIME: 450174.119745 s ] <<<<< ..
|
|
|
|
* Number of selectors 1211086
|
|
* pt2_n_tasks_max 122
|
|
* Number of tasks 1337818
|
|
* Number of fragmented tasks 7545
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.814513009861111
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.192640 0.777E-03 0.312140 0.458E-02 0.011501 0.149E-03 423.3548
|
|
4 -154.192459 0.571E-03 0.311440 0.323E-02 0.011455 0.114E-03 522.1988
|
|
5 -154.193146 0.855E-03 0.314230 0.386E-02 0.011610 0.189E-03 612.0554
|
|
6 -154.193286 0.680E-03 0.315226 0.320E-02 0.011629 0.147E-03 706.7055
|
|
7 -154.193162 0.577E-03 0.314279 0.285E-02 0.011618 0.122E-03 782.4059
|
|
8 -154.192841 0.598E-03 0.312054 0.343E-02 0.011571 0.113E-03 868.9668
|
|
9 -154.192823 0.514E-03 0.312327 0.298E-02 0.011552 0.988E-04 946.8458
|
|
10 -154.192654 0.497E-03 0.311827 0.275E-02 0.011505 0.101E-03 962.5068
|
|
11 -154.192656 0.444E-03 0.311703 0.251E-02 0.011513 0.871E-04 989.4509
|
|
12 -154.192446 0.465E-03 0.310363 0.276E-02 0.011480 0.847E-04 1049.5894
|
|
13 -154.192461 0.427E-03 0.310403 0.254E-02 0.011485 0.779E-04 1070.0151
|
|
14 -154.192506 0.397E-03 0.310787 0.238E-02 0.011490 0.722E-04 1125.5379
|
|
15 -154.192835 0.487E-03 0.312829 0.291E-02 0.011541 0.848E-04 1173.5117
|
|
16 -154.193000 0.484E-03 0.313942 0.295E-02 0.011563 0.824E-04 1178.6143
|
|
17 -154.192868 0.456E-03 0.313242 0.276E-02 0.011537 0.784E-04 1194.0547
|
|
18 -154.192946 0.437E-03 0.313685 0.264E-02 0.011550 0.752E-04 1233.4290
|
|
19 -154.192962 0.413E-03 0.313717 0.249E-02 0.011555 0.712E-04 1301.7149
|
|
20 -154.192930 0.391E-03 0.313491 0.235E-02 0.011550 0.677E-04 1361.0381
|
|
21 -154.193014 0.381E-03 0.313926 0.227E-02 0.011566 0.663E-04 1368.7354
|
|
22 -154.192881 0.387E-03 0.313248 0.227E-02 0.011539 0.687E-04 1391.5175
|
|
23 -154.192843 0.373E-03 0.312769 0.223E-02 0.011541 0.658E-04 1410.7611
|
|
24 -154.192906 0.362E-03 0.313218 0.218E-02 0.011550 0.636E-04 1433.2102
|
|
25 -154.192832 0.355E-03 0.312870 0.212E-02 0.011534 0.631E-04 1448.9129
|
|
26 -154.192820 0.341E-03 0.312873 0.203E-02 0.011530 0.607E-04 1460.1156
|
|
27 -154.192820 0.328E-03 0.312772 0.196E-02 0.011534 0.585E-04 1516.6247
|
|
28 -154.192839 0.317E-03 0.312885 0.189E-02 0.011537 0.565E-04 1572.7049
|
|
29 -154.192723 0.326E-03 0.312458 0.190E-02 0.011508 0.603E-04 1621.7230
|
|
30 -154.192704 0.316E-03 0.312253 0.185E-02 0.011508 0.582E-04 1671.3559
|
|
31 -154.192714 0.306E-03 0.312206 0.179E-02 0.011513 0.566E-04 1684.1437
|
|
32 -154.192680 0.298E-03 0.311956 0.175E-02 0.011509 0.549E-04 1737.2456
|
|
33 -154.192666 0.290E-03 0.311879 0.170E-02 0.011505 0.532E-04 1753.8181
|
|
34 -154.192676 0.281E-03 0.311904 0.165E-02 0.011509 0.517E-04 1807.3850
|
|
35 -154.192659 0.273E-03 0.311776 0.161E-02 0.011506 0.502E-04 1822.2346
|
|
36 -154.192571 0.280E-03 0.311350 0.162E-02 0.011489 0.520E-04 1842.0530
|
|
37 -154.192480 0.287E-03 0.310805 0.167E-02 0.011474 0.528E-04 1853.7139
|
|
38 -154.192477 0.275E-03 0.310801 0.160E-02 0.011473 0.507E-04 1864.5369
|
|
39 -154.192436 0.271E-03 0.310688 0.157E-02 0.011461 0.507E-04 1881.4087
|
|
40 -154.192394 0.267E-03 0.310445 0.155E-02 0.011454 0.499E-04 1898.4780
|
|
41 -154.192408 0.261E-03 0.310549 0.151E-02 0.011456 0.487E-04 1940.4927
|
|
42 -154.192373 0.260E-03 0.310321 0.150E-02 0.011450 0.488E-04 1980.0150
|
|
43 -154.192471 0.273E-03 0.310811 0.154E-02 0.011470 0.516E-04 2027.5215
|
|
44 -154.192451 0.267E-03 0.310789 0.151E-02 0.011464 0.508E-04 2035.3703
|
|
45 -154.192484 0.261E-03 0.310996 0.147E-02 0.011469 0.500E-04 2052.9783
|
|
46 -154.192463 0.259E-03 0.310794 0.146E-02 0.011468 0.498E-04 2059.0491
|
|
47 -154.192459 0.253E-03 0.310792 0.143E-02 0.011467 0.488E-04 2100.2362
|
|
48 -154.192429 0.250E-03 0.310579 0.141E-02 0.011463 0.479E-04 2112.8949
|
|
49 -154.192469 0.254E-03 0.310800 0.143E-02 0.011470 0.488E-04 2126.3356
|
|
50 -154.192488 0.249E-03 0.310782 0.140E-02 0.011477 0.483E-04 2147.8061
|
|
51 -154.192464 0.246E-03 0.310601 0.138E-02 0.011475 0.474E-04 2162.4966
|
|
52 -154.192416 0.253E-03 0.310225 0.147E-02 0.011469 0.474E-04 2179.9271
|
|
53 -154.192434 0.249E-03 0.310341 0.145E-02 0.011471 0.466E-04 2187.8812
|
|
54 -154.192430 0.244E-03 0.310276 0.142E-02 0.011472 0.457E-04 2203.9949
|
|
55 -154.192438 0.238E-03 0.310396 0.139E-02 0.011470 0.444E-04 2219.1339
|
|
56 -154.192407 0.236E-03 0.310260 0.137E-02 0.011464 0.441E-04 2226.2820
|
|
57 -154.192429 0.233E-03 0.310447 0.136E-02 0.011466 0.434E-04 2230.3800
|
|
58 -154.192440 0.226E-03 0.310550 0.132E-02 0.011466 0.422E-04 2248.8126
|
|
59 -154.192429 0.223E-03 0.310514 0.130E-02 0.011464 0.416E-04 2252.9656
|
|
60 -154.192462 0.221E-03 0.310664 0.128E-02 0.011471 0.415E-04 2264.3937
|
|
61 -154.192467 0.215E-03 0.310703 0.125E-02 0.011471 0.403E-04 2276.2304
|
|
62 -154.192463 0.212E-03 0.310672 0.123E-02 0.011471 0.396E-04 2288.1709
|
|
63 -154.192491 0.210E-03 0.310810 0.122E-02 0.011476 0.394E-04 2307.7197
|
|
64 -154.192523 0.209E-03 0.310942 0.121E-02 0.011483 0.394E-04 2313.6040
|
|
65 -154.192529 0.206E-03 0.310976 0.119E-02 0.011484 0.388E-04 2320.9731
|
|
66 -154.192507 0.204E-03 0.310856 0.118E-02 0.011480 0.384E-04 2322.7529
|
|
67 -154.192444 0.206E-03 0.310524 0.118E-02 0.011468 0.387E-04 2336.0450
|
|
68 -154.192416 0.205E-03 0.310345 0.118E-02 0.011463 0.384E-04 2347.2554
|
|
69 -154.192422 0.202E-03 0.310424 0.117E-02 0.011463 0.378E-04 2357.6429
|
|
70 -154.192431 0.199E-03 0.310464 0.115E-02 0.011465 0.374E-04 2359.3848
|
|
71 -154.192435 0.196E-03 0.310474 0.113E-02 0.011466 0.368E-04 2375.7345
|
|
73 -154.192419 0.191E-03 0.310464 0.110E-02 0.011461 0.360E-04 2380.1982
|
|
74 -154.192425 0.188E-03 0.310586 0.109E-02 0.011458 0.353E-04 2397.5320
|
|
75 -154.192407 0.186E-03 0.310457 0.108E-02 0.011456 0.348E-04 2404.1309
|
|
76 -154.192427 0.185E-03 0.310606 0.108E-02 0.011458 0.345E-04 2410.0730
|
|
77 -154.192428 0.183E-03 0.310621 0.106E-02 0.011458 0.340E-04 2424.6438
|
|
78 -154.192456 0.176E-03 0.310800 0.102E-02 0.011462 0.331E-04 2437.6720
|
|
80 -154.192474 0.177E-03 0.310874 0.101E-02 0.011466 0.336E-04 2456.9513
|
|
81 -154.192481 0.175E-03 0.310895 0.100E-02 0.011468 0.332E-04 2459.0801
|
|
82 -154.192495 0.174E-03 0.310976 0.991E-03 0.011470 0.329E-04 2472.0791
|
|
84 -154.192505 0.172E-03 0.311049 0.983E-03 0.011471 0.326E-04 2482.8577
|
|
85 -154.192482 0.172E-03 0.310938 0.978E-03 0.011466 0.325E-04 2490.8056
|
|
86 -154.192491 0.170E-03 0.310978 0.967E-03 0.011469 0.322E-04 2501.8289
|
|
87 -154.192515 0.172E-03 0.311043 0.979E-03 0.011476 0.323E-04 2514.6309
|
|
88 -154.192543 0.172E-03 0.311201 0.981E-03 0.011481 0.323E-04 2515.9886
|
|
89 -154.192573 0.173E-03 0.311387 0.987E-03 0.011486 0.324E-04 2525.5858
|
|
90 -154.192573 0.171E-03 0.311368 0.976E-03 0.011486 0.320E-04 2528.3008
|
|
91 -154.192624 0.176E-03 0.311672 0.101E-02 0.011495 0.328E-04 2544.5048
|
|
92 -154.192597 0.176E-03 0.311525 0.101E-02 0.011490 0.328E-04 2553.5210
|
|
93 -154.192552 0.174E-03 0.311271 0.101E-02 0.011482 0.324E-04 2561.0160
|
|
94 -154.192535 0.173E-03 0.311156 0.100E-02 0.011479 0.321E-04 2563.0218
|
|
95 -154.192544 0.172E-03 0.311230 0.996E-03 0.011480 0.318E-04 2566.6029
|
|
96 -154.192573 0.173E-03 0.311433 0.101E-02 0.011484 0.317E-04 2581.6133
|
|
97 -154.192626 0.179E-03 0.311693 0.103E-02 0.011495 0.332E-04 2593.1959
|
|
98 -154.192652 0.179E-03 0.311862 0.103E-02 0.011499 0.331E-04 2597.3049
|
|
100 -154.192652 0.171E-03 0.311868 0.990E-03 0.011499 0.320E-04 2605.6790
|
|
101 -154.192628 0.171E-03 0.311719 0.991E-03 0.011495 0.319E-04 2607.2850
|
|
103 -154.192647 0.168E-03 0.311898 0.965E-03 0.011497 0.312E-04 2622.6046
|
|
104 -154.192656 0.166E-03 0.311907 0.955E-03 0.011499 0.311E-04 2638.7690
|
|
105 -154.192664 0.165E-03 0.311939 0.947E-03 0.011502 0.308E-04 2651.9060
|
|
107 -154.192648 0.162E-03 0.311860 0.931E-03 0.011498 0.304E-04 2657.2547
|
|
109 -154.192643 0.158E-03 0.311867 0.902E-03 0.011496 0.296E-04 2661.7113
|
|
110 -154.192648 0.156E-03 0.311878 0.894E-03 0.011497 0.294E-04 2668.0178
|
|
111 -154.192675 0.157E-03 0.312056 0.903E-03 0.011502 0.294E-04 2678.3965
|
|
112 -154.192684 0.156E-03 0.312112 0.889E-03 0.011503 0.293E-04 2681.9282
|
|
113 -154.192667 0.155E-03 0.312037 0.884E-03 0.011499 0.292E-04 2694.9115
|
|
114 -154.192662 0.154E-03 0.311996 0.877E-03 0.011499 0.290E-04 2707.1384
|
|
115 -154.192671 0.153E-03 0.312096 0.875E-03 0.011499 0.287E-04 2713.2635
|
|
116 -154.192658 0.152E-03 0.312035 0.870E-03 0.011496 0.286E-04 2715.1270
|
|
117 -154.192654 0.149E-03 0.312007 0.854E-03 0.011496 0.281E-04 2719.8268
|
|
118 -154.192651 0.148E-03 0.311993 0.847E-03 0.011495 0.279E-04 2724.4296
|
|
119 -154.192655 0.147E-03 0.312034 0.841E-03 0.011495 0.276E-04 2727.7377
|
|
120 -154.192641 0.146E-03 0.311937 0.839E-03 0.011493 0.275E-04 2740.8481
|
|
121 -154.192633 0.145E-03 0.311895 0.833E-03 0.011492 0.273E-04 2742.0319
|
|
122 -154.192658 0.146E-03 0.312029 0.837E-03 0.011496 0.275E-04 2749.7999
|
|
123 -154.192645 0.145E-03 0.311966 0.833E-03 0.011494 0.273E-04 2764.9555
|
|
124 -154.192666 0.146E-03 0.312075 0.833E-03 0.011498 0.274E-04 2780.9162
|
|
125 -154.192667 0.145E-03 0.312087 0.827E-03 0.011498 0.272E-04 2791.2570
|
|
126 -154.192667 0.143E-03 0.311969 0.841E-03 0.011502 0.264E-04 2805.8089
|
|
127 -154.192654 0.143E-03 0.311885 0.838E-03 0.011500 0.263E-04 2809.5106
|
|
128 -154.192652 0.142E-03 0.311853 0.832E-03 0.011500 0.261E-04 2819.2189
|
|
129 -154.192649 0.141E-03 0.311831 0.826E-03 0.011499 0.259E-04 2820.6131
|
|
130 -154.192634 0.141E-03 0.311744 0.824E-03 0.011496 0.259E-04 2822.1515
|
|
131 -154.192605 0.142E-03 0.311574 0.835E-03 0.011492 0.261E-04 2833.4419
|
|
132 -154.192599 0.141E-03 0.311545 0.830E-03 0.011490 0.259E-04 2834.8864
|
|
133 -154.192591 0.140E-03 0.311501 0.824E-03 0.011489 0.258E-04 2839.0343
|
|
134 -154.192600 0.140E-03 0.311535 0.819E-03 0.011491 0.257E-04 2845.2149
|
|
135 -154.192598 0.138E-03 0.311525 0.807E-03 0.011490 0.253E-04 2847.9939
|
|
136 -154.192599 0.137E-03 0.311531 0.802E-03 0.011491 0.251E-04 2855.3225
|
|
137 -154.192624 0.138E-03 0.311684 0.810E-03 0.011495 0.253E-04 2869.1749
|
|
138 -154.192617 0.137E-03 0.311650 0.805E-03 0.011493 0.251E-04 2879.7932
|
|
139 -154.192618 0.136E-03 0.311643 0.799E-03 0.011494 0.250E-04 2884.6899
|
|
141 -154.192627 0.134E-03 0.311648 0.787E-03 0.011497 0.247E-04 2890.4816
|
|
142 -154.192627 0.133E-03 0.311604 0.783E-03 0.011498 0.246E-04 2899.4315
|
|
143 -154.192619 0.133E-03 0.311572 0.778E-03 0.011496 0.245E-04 2912.4178
|
|
144 -154.192625 0.132E-03 0.311622 0.774E-03 0.011497 0.243E-04 2917.3785
|
|
145 -154.192631 0.131E-03 0.311664 0.770E-03 0.011498 0.242E-04 2918.8460
|
|
146 -154.192632 0.129E-03 0.311704 0.755E-03 0.011497 0.239E-04 2925.1050
|
|
147 -154.192631 0.128E-03 0.311699 0.750E-03 0.011497 0.237E-04 2936.6005
|
|
148 -154.192649 0.129E-03 0.311801 0.752E-03 0.011500 0.238E-04 2941.6837
|
|
149 -154.192656 0.128E-03 0.311824 0.747E-03 0.011502 0.237E-04 2949.3831
|
|
150 -154.192635 0.129E-03 0.311685 0.755E-03 0.011498 0.238E-04 2951.6879
|
|
151 -154.192616 0.129E-03 0.311572 0.758E-03 0.011495 0.238E-04 2958.8572
|
|
152 -154.192600 0.130E-03 0.311478 0.759E-03 0.011492 0.239E-04 2974.2560
|
|
153 -154.192600 0.129E-03 0.311485 0.754E-03 0.011492 0.237E-04 2983.5681
|
|
154 -154.192608 0.129E-03 0.311494 0.760E-03 0.011495 0.238E-04 2994.3588
|
|
155 -154.192616 0.129E-03 0.311533 0.756E-03 0.011496 0.237E-04 3006.7721
|
|
156 -154.192627 0.128E-03 0.311621 0.756E-03 0.011498 0.236E-04 3014.9151
|
|
157 -154.192647 0.129E-03 0.311728 0.759E-03 0.011501 0.237E-04 3019.5369
|
|
158 -154.192637 0.129E-03 0.311696 0.755E-03 0.011499 0.237E-04 3023.8393
|
|
159 -154.192636 0.126E-03 0.311668 0.741E-03 0.011500 0.232E-04 3034.5399
|
|
160 -154.192644 0.126E-03 0.311721 0.738E-03 0.011501 0.231E-04 3039.8422
|
|
161 -154.192646 0.125E-03 0.311723 0.733E-03 0.011501 0.230E-04 3041.9740
|
|
162 -154.192642 0.124E-03 0.311697 0.729E-03 0.011501 0.228E-04 3043.9403
|
|
163 -154.192654 0.124E-03 0.311779 0.730E-03 0.011503 0.228E-04 3057.1403
|
|
165 -154.192653 0.122E-03 0.311776 0.718E-03 0.011502 0.222E-04 3068.7353
|
|
167 -154.192636 0.121E-03 0.311665 0.714E-03 0.011500 0.221E-04 3074.6704
|
|
168 -154.192625 0.121E-03 0.311603 0.713E-03 0.011498 0.221E-04 3080.0007
|
|
169 -154.192617 0.120E-03 0.311564 0.709E-03 0.011496 0.220E-04 3091.3769
|
|
170 -154.192628 0.120E-03 0.311611 0.707E-03 0.011498 0.220E-04 3101.3909
|
|
171 -154.192607 0.119E-03 0.311513 0.698E-03 0.011494 0.218E-04 3109.7120
|
|
172 -154.192612 0.118E-03 0.311544 0.695E-03 0.011495 0.217E-04 3122.7535
|
|
174 -154.192636 0.119E-03 0.311716 0.700E-03 0.011498 0.217E-04 3132.9448
|
|
175 -154.192643 0.118E-03 0.311770 0.698E-03 0.011499 0.216E-04 3144.0998
|
|
176 -154.192629 0.117E-03 0.311644 0.690E-03 0.011498 0.213E-04 3149.3149
|
|
177 -154.192630 0.116E-03 0.311657 0.686E-03 0.011498 0.212E-04 3158.5642
|
|
178 -154.192629 0.115E-03 0.311645 0.682E-03 0.011498 0.211E-04 3161.2621
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 6.400776 GB ] [ VIRT MEM : 16.558327 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10282.264428 s ] [ CPU TIME: 675511.859206 s ] <<<<< ..
|
|
|
|
* Number of generators 1443211
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 5.967453 GB ] [ VIRT MEM : 16.117760 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10282.387215 s ] [ CPU TIME: 675514.866059 s ] <<<<< ..
|
|
|
|
* Number of selectors 1443211
|
|
* pt2_n_tasks_max 145
|
|
* Number of tasks 1591919
|
|
* Number of fragmented tasks 7679
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.833962678797542
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.184005 0.794E-03 0.296700 0.519E-02 0.010579 0.137E-03 602.2848
|
|
4 -154.184728 0.934E-03 0.300741 0.549E-02 0.010707 0.165E-03 728.5551
|
|
5 -154.185196 0.863E-03 0.303326 0.497E-02 0.010797 0.157E-03 836.4668
|
|
6 -154.184820 0.750E-03 0.301212 0.439E-02 0.010730 0.131E-03 959.0974
|
|
7 -154.185076 0.682E-03 0.302870 0.406E-02 0.010771 0.118E-03 1048.2463
|
|
8 -154.185375 0.650E-03 0.304806 0.398E-02 0.010821 0.111E-03 1163.2936
|
|
9 -154.185479 0.588E-03 0.304912 0.359E-02 0.010853 0.102E-03 1275.4322
|
|
10 -154.185363 0.528E-03 0.304315 0.322E-02 0.010830 0.921E-04 1293.6117
|
|
11 -154.185522 0.503E-03 0.305497 0.315E-02 0.010851 0.858E-04 1319.5284
|
|
12 -154.185556 0.463E-03 0.305979 0.293E-02 0.010843 0.777E-04 1392.4962
|
|
13 -154.185361 0.470E-03 0.304584 0.304E-02 0.010815 0.769E-04 1415.9508
|
|
14 -154.185295 0.439E-03 0.304256 0.283E-02 0.010802 0.723E-04 1481.5362
|
|
15 -154.185287 0.410E-03 0.304394 0.268E-02 0.010796 0.667E-04 1531.0053
|
|
16 -154.185423 0.408E-03 0.305010 0.258E-02 0.010825 0.690E-04 1539.8829
|
|
17 -154.185250 0.421E-03 0.304044 0.262E-02 0.010792 0.729E-04 1558.8283
|
|
18 -154.185273 0.397E-03 0.304018 0.247E-02 0.010800 0.692E-04 1614.2753
|
|
19 -154.185350 0.384E-03 0.304350 0.236E-02 0.010816 0.675E-04 1704.9404
|
|
20 -154.185367 0.364E-03 0.304371 0.223E-02 0.010822 0.643E-04 1795.8680
|
|
21 -154.185358 0.342E-03 0.304073 0.212E-02 0.010828 0.598E-04 1804.1151
|
|
22 -154.185188 0.368E-03 0.302943 0.232E-02 0.010802 0.627E-04 1830.4898
|
|
23 -154.185181 0.352E-03 0.302801 0.222E-02 0.010804 0.599E-04 1853.2374
|
|
24 -154.185162 0.338E-03 0.302777 0.213E-02 0.010797 0.574E-04 1900.6394
|
|
25 -154.185156 0.324E-03 0.302716 0.205E-02 0.010796 0.550E-04 1920.2390
|
|
26 -154.185233 0.321E-03 0.303146 0.201E-02 0.010811 0.550E-04 1934.4956
|
|
27 -154.185261 0.305E-03 0.303314 0.192E-02 0.010817 0.522E-04 2015.3186
|
|
28 -154.185246 0.294E-03 0.303216 0.185E-02 0.010815 0.503E-04 2089.1606
|
|
29 -154.185357 0.305E-03 0.303881 0.191E-02 0.010833 0.521E-04 2163.6494
|
|
30 -154.185259 0.310E-03 0.303349 0.192E-02 0.010815 0.534E-04 2229.2268
|
|
31 -154.185226 0.297E-03 0.303177 0.185E-02 0.010809 0.504E-04 2247.4561
|
|
32 -154.185159 0.295E-03 0.302709 0.185E-02 0.010799 0.498E-04 2306.5463
|
|
33 -154.185147 0.286E-03 0.302645 0.180E-02 0.010797 0.483E-04 2333.3582
|
|
34 -154.185044 0.295E-03 0.301990 0.187E-02 0.010780 0.490E-04 2404.1171
|
|
35 -154.185066 0.287E-03 0.302159 0.182E-02 0.010782 0.476E-04 2429.5925
|
|
36 -154.185031 0.274E-03 0.302007 0.174E-02 0.010774 0.462E-04 2453.3191
|
|
37 -154.185009 0.268E-03 0.301932 0.169E-02 0.010768 0.453E-04 2466.0037
|
|
38 -154.184985 0.262E-03 0.301737 0.166E-02 0.010765 0.442E-04 2480.1571
|
|
39 -154.184979 0.257E-03 0.301677 0.162E-02 0.010765 0.434E-04 2499.5657
|
|
40 -154.184963 0.251E-03 0.301656 0.158E-02 0.010760 0.426E-04 2528.5172
|
|
41 -154.184954 0.245E-03 0.301601 0.154E-02 0.010758 0.416E-04 2578.5400
|
|
42 -154.184947 0.239E-03 0.301491 0.151E-02 0.010759 0.406E-04 2631.4207
|
|
43 -154.184942 0.231E-03 0.301490 0.145E-02 0.010758 0.398E-04 2687.8897
|
|
44 -154.184923 0.227E-03 0.301455 0.142E-02 0.010752 0.393E-04 2698.3577
|
|
45 -154.184943 0.223E-03 0.301531 0.139E-02 0.010758 0.387E-04 2715.4561
|
|
46 -154.184951 0.219E-03 0.301629 0.138E-02 0.010758 0.380E-04 2723.4628
|
|
47 -154.185056 0.239E-03 0.302202 0.147E-02 0.010777 0.422E-04 2771.2587
|
|
48 -154.185075 0.235E-03 0.302273 0.144E-02 0.010782 0.415E-04 2788.2414
|
|
49 -154.185063 0.233E-03 0.302207 0.142E-02 0.010779 0.412E-04 2807.3757
|
|
50 -154.185038 0.228E-03 0.302023 0.138E-02 0.010777 0.405E-04 2831.5740
|
|
51 -154.185052 0.224E-03 0.302105 0.136E-02 0.010779 0.397E-04 2856.4642
|
|
52 -154.185043 0.216E-03 0.302128 0.130E-02 0.010775 0.393E-04 2877.1356
|
|
53 -154.185054 0.213E-03 0.302186 0.127E-02 0.010776 0.386E-04 2887.2153
|
|
54 -154.185066 0.209E-03 0.302194 0.125E-02 0.010781 0.381E-04 2909.1197
|
|
55 -154.185015 0.211E-03 0.301934 0.126E-02 0.010770 0.388E-04 2928.6301
|
|
56 -154.184996 0.208E-03 0.301835 0.124E-02 0.010766 0.383E-04 2936.6143
|
|
57 -154.185007 0.205E-03 0.301922 0.122E-02 0.010767 0.376E-04 2941.3031
|
|
58 -154.185019 0.202E-03 0.301994 0.120E-02 0.010769 0.370E-04 2964.5203
|
|
59 -154.185003 0.199E-03 0.301931 0.118E-02 0.010765 0.366E-04 2969.5640
|
|
60 -154.185009 0.196E-03 0.301992 0.116E-02 0.010765 0.359E-04 2983.9262
|
|
61 -154.184990 0.192E-03 0.301853 0.115E-02 0.010763 0.351E-04 3001.0700
|
|
62 -154.185002 0.190E-03 0.301880 0.113E-02 0.010767 0.347E-04 3018.9003
|
|
63 -154.185064 0.197E-03 0.302203 0.116E-02 0.010779 0.363E-04 3040.7620
|
|
64 -154.185037 0.194E-03 0.302098 0.114E-02 0.010773 0.355E-04 3048.2852
|
|
65 -154.185007 0.193E-03 0.301902 0.114E-02 0.010769 0.352E-04 3057.8238
|
|
66 -154.184983 0.191E-03 0.301791 0.113E-02 0.010763 0.351E-04 3061.9941
|
|
67 -154.184970 0.189E-03 0.301686 0.112E-02 0.010762 0.346E-04 3072.4110
|
|
68 -154.185014 0.191E-03 0.301946 0.113E-02 0.010770 0.350E-04 3090.5992
|
|
69 -154.185039 0.187E-03 0.302064 0.110E-02 0.010775 0.344E-04 3109.2147
|
|
70 -154.185054 0.185E-03 0.302150 0.109E-02 0.010778 0.340E-04 3110.4207
|
|
71 -154.185082 0.185E-03 0.302305 0.109E-02 0.010783 0.340E-04 3130.6604
|
|
73 -154.185096 0.177E-03 0.302363 0.103E-02 0.010786 0.328E-04 3135.9094
|
|
74 -154.185108 0.175E-03 0.302438 0.102E-02 0.010788 0.324E-04 3158.5574
|
|
75 -154.185083 0.174E-03 0.302276 0.102E-02 0.010784 0.323E-04 3163.4115
|
|
76 -154.185080 0.172E-03 0.302279 0.101E-02 0.010782 0.319E-04 3170.5441
|
|
77 -154.185060 0.171E-03 0.302186 0.100E-02 0.010778 0.317E-04 3191.4901
|
|
78 -154.185089 0.169E-03 0.302316 0.982E-03 0.010784 0.316E-04 3206.1231
|
|
80 -154.185064 0.168E-03 0.302167 0.982E-03 0.010780 0.314E-04 3228.6469
|
|
81 -154.185076 0.167E-03 0.302218 0.971E-03 0.010782 0.312E-04 3233.0361
|
|
82 -154.185090 0.165E-03 0.302303 0.963E-03 0.010785 0.309E-04 3245.7661
|
|
84 -154.185061 0.162E-03 0.302063 0.955E-03 0.010782 0.300E-04 3263.1760
|
|
85 -154.185074 0.161E-03 0.302102 0.945E-03 0.010785 0.298E-04 3270.6311
|
|
86 -154.185086 0.160E-03 0.302153 0.932E-03 0.010787 0.297E-04 3285.8970
|
|
87 -154.185071 0.159E-03 0.302061 0.926E-03 0.010785 0.295E-04 3302.6417
|
|
89 -154.185069 0.156E-03 0.302039 0.913E-03 0.010785 0.289E-04 3313.2720
|
|
90 -154.185048 0.156E-03 0.301923 0.910E-03 0.010781 0.289E-04 3316.0813
|
|
91 -154.185056 0.154E-03 0.301976 0.902E-03 0.010782 0.286E-04 3336.8118
|
|
92 -154.185042 0.153E-03 0.301900 0.890E-03 0.010780 0.283E-04 3347.7510
|
|
93 -154.185073 0.154E-03 0.302044 0.892E-03 0.010786 0.288E-04 3357.7231
|
|
94 -154.185077 0.153E-03 0.302053 0.883E-03 0.010787 0.285E-04 3361.7121
|
|
95 -154.185076 0.151E-03 0.302058 0.873E-03 0.010787 0.282E-04 3364.4276
|
|
96 -154.185126 0.155E-03 0.302308 0.892E-03 0.010797 0.289E-04 3374.7952
|
|
97 -154.185132 0.153E-03 0.302333 0.883E-03 0.010798 0.286E-04 3391.3931
|
|
98 -154.185122 0.152E-03 0.302264 0.877E-03 0.010796 0.283E-04 3397.2122
|
|
100 -154.185101 0.150E-03 0.302116 0.870E-03 0.010793 0.280E-04 3409.2519
|
|
101 -154.185093 0.149E-03 0.302072 0.863E-03 0.010792 0.277E-04 3410.6593
|
|
103 -154.185078 0.150E-03 0.302042 0.875E-03 0.010788 0.276E-04 3428.3782
|
|
104 -154.185112 0.152E-03 0.302236 0.888E-03 0.010794 0.280E-04 3448.4568
|
|
105 -154.185108 0.151E-03 0.302215 0.880E-03 0.010793 0.277E-04 3464.4811
|
|
107 -154.185106 0.148E-03 0.302204 0.863E-03 0.010792 0.272E-04 3470.9791
|
|
109 -154.185124 0.146E-03 0.302290 0.854E-03 0.010796 0.266E-04 3476.7124
|
|
110 -154.185114 0.145E-03 0.302233 0.848E-03 0.010794 0.264E-04 3485.3346
|
|
111 -154.185105 0.144E-03 0.302172 0.843E-03 0.010793 0.262E-04 3499.0673
|
|
112 -154.185121 0.143E-03 0.302263 0.840E-03 0.010796 0.262E-04 3505.3917
|
|
113 -154.185147 0.144E-03 0.302436 0.851E-03 0.010800 0.263E-04 3521.4025
|
|
114 -154.185142 0.143E-03 0.302408 0.844E-03 0.010799 0.261E-04 3533.7754
|
|
115 -154.185164 0.144E-03 0.302562 0.850E-03 0.010802 0.261E-04 3540.9281
|
|
116 -154.185143 0.144E-03 0.302442 0.851E-03 0.010798 0.261E-04 3543.6272
|
|
118 -154.185205 0.147E-03 0.302850 0.867E-03 0.010807 0.266E-04 3551.9821
|
|
119 -154.185202 0.146E-03 0.302829 0.860E-03 0.010806 0.264E-04 3555.0410
|
|
120 -154.185200 0.145E-03 0.302838 0.853E-03 0.010805 0.262E-04 3571.6765
|
|
121 -154.185173 0.146E-03 0.302655 0.865E-03 0.010801 0.263E-04 3574.8783
|
|
122 -154.185154 0.146E-03 0.302555 0.864E-03 0.010798 0.263E-04 3584.8506
|
|
123 -154.185159 0.145E-03 0.302577 0.857E-03 0.010799 0.261E-04 3603.0242
|
|
124 -154.185183 0.146E-03 0.302714 0.861E-03 0.010803 0.262E-04 3620.7922
|
|
125 -154.185202 0.144E-03 0.302788 0.853E-03 0.010808 0.259E-04 3636.0252
|
|
126 -154.185209 0.143E-03 0.302804 0.846E-03 0.010810 0.257E-04 3653.7666
|
|
127 -154.185193 0.143E-03 0.302719 0.844E-03 0.010806 0.258E-04 3654.8600
|
|
128 -154.185206 0.142E-03 0.302774 0.839E-03 0.010809 0.257E-04 3668.9624
|
|
129 -154.185212 0.141E-03 0.302773 0.832E-03 0.010811 0.256E-04 3673.4787
|
|
131 -154.185229 0.140E-03 0.302865 0.823E-03 0.010815 0.254E-04 3685.8853
|
|
134 -154.185213 0.137E-03 0.302760 0.807E-03 0.010813 0.248E-04 3698.3532
|
|
135 -154.185204 0.136E-03 0.302688 0.804E-03 0.010812 0.246E-04 3703.3991
|
|
136 -154.185207 0.135E-03 0.302681 0.798E-03 0.010813 0.245E-04 3714.0202
|
|
137 -154.185203 0.134E-03 0.302667 0.792E-03 0.010812 0.243E-04 3731.3885
|
|
138 -154.185177 0.134E-03 0.302490 0.794E-03 0.010808 0.243E-04 3744.8682
|
|
139 -154.185173 0.133E-03 0.302484 0.788E-03 0.010807 0.242E-04 3747.4807
|
|
141 -154.185191 0.132E-03 0.302606 0.782E-03 0.010810 0.239E-04 3760.3951
|
|
142 -154.185188 0.131E-03 0.302585 0.776E-03 0.010809 0.237E-04 3771.2854
|
|
143 -154.185180 0.128E-03 0.302562 0.758E-03 0.010807 0.232E-04 3785.7437
|
|
144 -154.185186 0.127E-03 0.302612 0.754E-03 0.010808 0.230E-04 3789.6001
|
|
145 -154.185186 0.127E-03 0.302611 0.749E-03 0.010808 0.229E-04 3791.1045
|
|
146 -154.185202 0.127E-03 0.302676 0.747E-03 0.010811 0.230E-04 3799.8066
|
|
147 -154.185209 0.126E-03 0.302720 0.743E-03 0.010813 0.229E-04 3813.6021
|
|
148 -154.185225 0.126E-03 0.302794 0.742E-03 0.010816 0.230E-04 3818.5417
|
|
149 -154.185211 0.127E-03 0.302656 0.749E-03 0.010815 0.231E-04 3828.9421
|
|
150 -154.185204 0.127E-03 0.302619 0.745E-03 0.010814 0.230E-04 3831.1801
|
|
151 -154.185209 0.126E-03 0.302657 0.741E-03 0.010815 0.228E-04 3842.5456
|
|
152 -154.185223 0.126E-03 0.302735 0.740E-03 0.010817 0.228E-04 3855.2925
|
|
153 -154.185236 0.124E-03 0.302807 0.730E-03 0.010820 0.226E-04 3869.3701
|
|
154 -154.185229 0.124E-03 0.302788 0.726E-03 0.010818 0.225E-04 3879.4875
|
|
155 -154.185229 0.123E-03 0.302792 0.721E-03 0.010818 0.223E-04 3894.8302
|
|
156 -154.185224 0.122E-03 0.302756 0.718E-03 0.010817 0.222E-04 3902.3800
|
|
157 -154.185229 0.121E-03 0.302782 0.713E-03 0.010818 0.221E-04 3907.9651
|
|
158 -154.185234 0.121E-03 0.302822 0.710E-03 0.010819 0.220E-04 3912.5922
|
|
159 -154.185242 0.120E-03 0.302863 0.707E-03 0.010820 0.219E-04 3920.1896
|
|
160 -154.185239 0.119E-03 0.302852 0.696E-03 0.010819 0.218E-04 3931.1379
|
|
161 -154.185245 0.119E-03 0.302895 0.693E-03 0.010820 0.217E-04 3933.0223
|
|
162 -154.185237 0.118E-03 0.302850 0.690E-03 0.010819 0.216E-04 3937.6291
|
|
163 -154.185228 0.118E-03 0.302796 0.688E-03 0.010818 0.215E-04 3962.8295
|
|
165 -154.185236 0.116E-03 0.302873 0.676E-03 0.010818 0.211E-04 3979.4832
|
|
167 -154.185238 0.115E-03 0.302892 0.670E-03 0.010818 0.211E-04 3984.3429
|
|
168 -154.185236 0.114E-03 0.302869 0.666E-03 0.010818 0.210E-04 3990.6832
|
|
169 -154.185238 0.113E-03 0.302870 0.662E-03 0.010819 0.208E-04 4004.6194
|
|
170 -154.185238 0.113E-03 0.302871 0.658E-03 0.010819 0.207E-04 4018.2934
|
|
171 -154.185235 0.110E-03 0.302881 0.638E-03 0.010817 0.202E-04 4027.1681
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.150523846158337E-002 1.053264962771602E-007
|
|
1.053264962771602E-007 1.081730904595985E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 6.751907 GB ] [ VIRT MEM : 15.743332 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14323.513891 s ] [ CPU TIME: 962972.870933 s ] <<<<< ..
|
|
|
|
* Number of generators 2389167
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.031203
|
|
|
|
.. >>>>> [ RES MEM : 6.769733 GB ] [ VIRT MEM : 15.761402 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14323.634426 s ] [ CPU TIME: 962972.955430 s ] <<<<< ..
|
|
|
|
* Number of selectors 2389167
|
|
* pt2_n_tasks_max 239
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.031203
|
|
* Correlation ratio 0.9027724083718115
|
|
|
|
Summary at N_det = 2591190
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.13438561 -154.12939953
|
|
# Excit. (au) 0.00000000 0.00498608
|
|
# Excit. (eV) 0.00000000 0.13567817
|
|
# PT2 -0.05828141 0.00011786 -0.05583596 0.00010963
|
|
# rPT2 -0.05761849 0.00011652 -0.05523843 0.00010846
|
|
#
|
|
# E+PT2 -154.19266702 0.00011786 -154.18523550 0.00010963
|
|
# E+rPT2 -154.19200411 0.00011652 -154.18463796 0.00010846
|
|
# Excit. (au) 0.00000000 0.00016668 0.00743153 0.00016097
|
|
# Excit. (eV) 0.00000000 0.00453568 0.20222218 0.00438021
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 2591190
|
|
N_states = 2
|
|
N_cfg = 161663
|
|
|
|
* State 1
|
|
< S^2 > = -9.446365026170427E-009
|
|
E = -154.134385613123
|
|
Variance = 0.311853759973429 +/- 6.929881758297861E-004
|
|
PT norm = 0.107262474619894 +/- 1.003397636582798E-004
|
|
PT2 = -5.828140698066124E-002 +/- 1.178626387828624E-004
|
|
rPT2 = -5.761849248482636E-002 +/- 1.165220250980823E-004
|
|
E+PT2 = -154.192667020104 +/- 1.178626387828624E-004
|
|
E+rPT2 = -154.192004105608 +/- 1.165220250980823E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.99999998256355
|
|
E = -154.129399534363
|
|
Variance = 0.302881138882175 +/- 6.383120372094466E-004
|
|
PT norm = 0.104006293299780 +/- 9.707060727560597E-005
|
|
PT2 = -5.583596067595836E-002 +/- 1.096338470465664E-004
|
|
rPT2 = -5.523842951270595E-002 +/- 1.084605952682411E-004
|
|
E+PT2 = -154.185235495039 +/- 1.096338470465664E-004
|
|
E+rPT2 = -154.184637963875 +/- 1.084605952682411E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 4.986078760680357E-003 0.135678166841675
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 7.431525065376539E-003 0.202222176203783
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 7.366141732809264E-003 0.200443004407565
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.210671382858
|
|
Vee = 149.404223482901
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.222242726544
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.136568636642
|
|
Vee = 149.366174721602
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.191174820388
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0642 -154.19832613
|
|
-0.0717 -154.19935402
|
|
-0.0719 -154.21702208
|
|
-0.0793 -154.22275435
|
|
-0.0929 -154.21604184
|
|
-0.1183 -154.20687412
|
|
-0.1585 -154.20109209
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0605 -154.18860217 0.00972396 0.26460242
|
|
-0.0654 -154.19245786 0.00689616 0.18765416
|
|
-0.0824 -154.17776553 0.03925655 1.06822564
|
|
-0.0929 -154.19210673 0.03064761 0.83396430
|
|
-0.1021 -154.20414451 0.01189734 0.32374312
|
|
-0.1253 -154.20707994 -0.00020582 -0.00560067
|
|
-0.1637 -154.20236478 -0.00127269 -0.03463171
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 312038
|
|
* Number of unique beta determinants 312038
|
|
|
|
.. >>>>> [ RES MEM : 7.477516 GB ] [ VIRT MEM : 16.665386 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14539.515850 s ] [ CPU TIME: 969684.688418 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 5372953
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 31.02779060229659
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.6356694304 1.296839 0.139E+03 -153.2364972376 3.907697 0.194E+02
|
|
1 -153.9528946880 2.001376 0.781E-01 -153.7902519344 0.171719 0.210E+00
|
|
2 -154.1199965576 1.993697 0.459E-02 -154.1067920679 0.013077 0.116E-01
|
|
3 -154.1374014647 0.001152 0.122E-02 -154.1336043633 1.999612 0.534E-03
|
|
4 -154.1405941753 0.000090 0.173E-03 -154.1350311007 2.000012 0.700E-04
|
|
5 -154.1410371032 0.000015 0.300E-04 -154.1352211190 2.000002 0.111E-04
|
|
6 -154.1411146143 0.000003 0.520E-05 -154.1352501820 2.000000 0.175E-05
|
|
7 -154.1411282120 0.000001 0.923E-06 -154.1352548931 2.000000 0.282E-06
|
|
8 -154.1411306345 0.000000 0.146E-06 -154.1352556866 2.000000 0.436E-07
|
|
9 -154.1411310314 0.000000 0.228E-07 -154.1352558111 2.000000 0.694E-08
|
|
10 -154.1411310949 0.000000 0.379E-08 -154.1352558313 2.000000 0.119E-08
|
|
11 -154.1411311052 0.000000 0.626E-09 -154.1352558348 2.000000 0.227E-09
|
|
12 -154.1411311069 0.000000 0.958E-10 -154.1352558354 2.000000 0.433E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 31.661228 GB ] [ VIRT MEM : 43.031422 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17880.530128 s ] [ CPU TIME: 1073342.903848 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.322132 GB ] [ VIRT MEM : 16.769199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17882.832437 s ] [ CPU TIME: 1073345.200502 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1411311068846
|
|
* S^2 of state 1 0.4618469082833638E-09
|
|
* Energy of state 2 -154.1352558354201
|
|
* S^2 of state 2 2.000000017594575
|
|
* Saved determinants 5372953
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 7.367218 GB ] [ VIRT MEM : 16.809238 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17950.605453 s ] [ CPU TIME: 1074196.386126 s ] <<<<< ..
|
|
|
|
* Number of generators 4809371
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.021327
|
|
|
|
.. >>>>> [ RES MEM : 7.409798 GB ] [ VIRT MEM : 16.529961 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17953.127360 s ] [ CPU TIME: 1074311.691443 s ] <<<<< ..
|
|
|
|
* Number of selectors 4809371
|
|
* pt2_n_tasks_max 384
|
|
* PT2 Energy denominator -154.1411311068846
|
|
* PT2 Energy denominator -154.1352558354201
|
|
|
|
.. >>>>> [ RES MEM : 8.844379 GB ] [ VIRT MEM : 18.009968 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17956.954670 s ] [ CPU TIME: 1074485.097213 s ] <<<<< ..
|
|
|
|
* Number of generators 2426846
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 8.844543 GB ] [ VIRT MEM : 18.010456 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17957.083264 s ] [ CPU TIME: 1074485.225376 s ] <<<<< ..
|
|
|
|
* Number of selectors 2426846
|
|
* pt2_n_tasks_max 243
|
|
* Number of tasks 2641674
|
|
* Number of fragmented tasks 7772
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 10.50261849321425
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.191905 0.154E-02 0.277946 0.102E-01 0.009791 0.230E-03 2878.0590
|
|
4 -154.191420 0.116E-02 0.275179 0.746E-02 0.009703 0.181E-03 3522.2582
|
|
5 -154.191894 0.102E-02 0.278056 0.644E-02 0.009783 0.163E-03 4057.5039
|
|
6 -154.192391 0.971E-03 0.280969 0.602E-02 0.009872 0.161E-03 4653.0008
|
|
7 -154.192332 0.790E-03 0.280283 0.500E-02 0.009872 0.128E-03 5118.5239
|
|
8 -154.192435 0.675E-03 0.280821 0.431E-02 0.009895 0.109E-03 5695.6708
|
|
9 -154.192588 0.580E-03 0.281407 0.371E-02 0.009932 0.935E-04 6254.7025
|
|
10 -154.192373 0.577E-03 0.279921 0.370E-02 0.009900 0.930E-04 6413.6426
|
|
11 -154.192520 0.541E-03 0.280575 0.340E-02 0.009932 0.898E-04 6500.5285
|
|
12 -154.192798 0.577E-03 0.282110 0.348E-02 0.009985 0.101E-03 6837.2493
|
|
13 -154.192769 0.540E-03 0.281762 0.324E-02 0.009985 0.949E-04 6948.5680
|
|
14 -154.192731 0.500E-03 0.281241 0.304E-02 0.009987 0.877E-04 7335.4728
|
|
15 -154.192617 0.479E-03 0.280443 0.294E-02 0.009970 0.835E-04 7577.8579
|
|
16 -154.192589 0.459E-03 0.280203 0.281E-02 0.009969 0.799E-04 7612.2279
|
|
17 -154.192536 0.434E-03 0.279782 0.268E-02 0.009963 0.752E-04 7697.2801
|
|
18 -154.192505 0.416E-03 0.279575 0.256E-02 0.009960 0.722E-04 7966.7997
|
|
19 -154.192358 0.421E-03 0.278824 0.253E-02 0.009931 0.743E-04 8359.4793
|
|
20 -154.192413 0.403E-03 0.279444 0.248E-02 0.009932 0.704E-04 8761.9585
|
|
21 -154.192627 0.426E-03 0.280570 0.260E-02 0.009977 0.756E-04 8804.2261
|
|
22 -154.192519 0.420E-03 0.279939 0.256E-02 0.009959 0.744E-04 8928.4075
|
|
23 -154.192515 0.401E-03 0.279993 0.245E-02 0.009956 0.711E-04 9049.8769
|
|
24 -154.192594 0.394E-03 0.280591 0.242E-02 0.009965 0.694E-04 9224.4866
|
|
25 -154.192636 0.380E-03 0.280634 0.232E-02 0.009979 0.681E-04 9316.1906
|
|
26 -154.192596 0.367E-03 0.280597 0.223E-02 0.009966 0.666E-04 9382.0960
|
|
27 -154.192595 0.353E-03 0.280669 0.214E-02 0.009963 0.642E-04 9734.3482
|
|
28 -154.192750 0.375E-03 0.281649 0.229E-02 0.009988 0.669E-04 10092.3834
|
|
29 -154.192838 0.367E-03 0.282235 0.226E-02 0.010001 0.647E-04 10448.8649
|
|
30 -154.192914 0.363E-03 0.282782 0.225E-02 0.010011 0.633E-04 10737.4370
|
|
31 -154.192879 0.352E-03 0.282507 0.220E-02 0.010007 0.614E-04 10828.5690
|
|
32 -154.192956 0.350E-03 0.283013 0.219E-02 0.010019 0.605E-04 11138.2262
|
|
33 -154.192962 0.337E-03 0.283002 0.211E-02 0.010020 0.583E-04 11276.5458
|
|
34 -154.193063 0.342E-03 0.283694 0.216E-02 0.010036 0.586E-04 11602.4506
|
|
35 -154.193094 0.334E-03 0.283820 0.210E-02 0.010043 0.574E-04 11719.6848
|
|
36 -154.193135 0.320E-03 0.283987 0.202E-02 0.010052 0.550E-04 11830.5292
|
|
37 -154.193271 0.340E-03 0.284690 0.208E-02 0.010079 0.602E-04 11891.4454
|
|
38 -154.193246 0.332E-03 0.284501 0.204E-02 0.010076 0.587E-04 11942.0485
|
|
39 -154.193249 0.323E-03 0.284535 0.198E-02 0.010075 0.572E-04 12043.7057
|
|
40 -154.193351 0.331E-03 0.285034 0.200E-02 0.010096 0.596E-04 12163.3945
|
|
41 -154.193307 0.327E-03 0.284867 0.196E-02 0.010085 0.592E-04 12401.8421
|
|
42 -154.193330 0.320E-03 0.285179 0.194E-02 0.010084 0.578E-04 12579.7379
|
|
43 -154.193315 0.313E-03 0.285076 0.189E-02 0.010082 0.565E-04 12854.4813
|
|
44 -154.193366 0.310E-03 0.285261 0.186E-02 0.010094 0.566E-04 12904.1379
|
|
45 -154.193325 0.305E-03 0.285053 0.183E-02 0.010085 0.552E-04 12989.2182
|
|
46 -154.193342 0.298E-03 0.285233 0.180E-02 0.010086 0.539E-04 13032.8875
|
|
47 -154.193362 0.293E-03 0.285460 0.178E-02 0.010086 0.527E-04 13284.5564
|
|
48 -154.193404 0.289E-03 0.285751 0.177E-02 0.010092 0.520E-04 13359.8778
|
|
49 -154.193478 0.288E-03 0.286249 0.177E-02 0.010103 0.514E-04 13461.3809
|
|
50 -154.193476 0.283E-03 0.286236 0.173E-02 0.010103 0.504E-04 13578.4674
|
|
51 -154.193464 0.277E-03 0.286211 0.170E-02 0.010099 0.495E-04 13686.1159
|
|
52 -154.193463 0.272E-03 0.286122 0.167E-02 0.010102 0.484E-04 13789.9599
|
|
53 -154.193418 0.270E-03 0.285913 0.165E-02 0.010092 0.484E-04 13848.6173
|
|
54 -154.193410 0.265E-03 0.285854 0.162E-02 0.010091 0.475E-04 13935.1848
|
|
55 -154.193392 0.261E-03 0.285635 0.160E-02 0.010091 0.466E-04 14009.4664
|
|
56 -154.193357 0.256E-03 0.285479 0.157E-02 0.010083 0.461E-04 14048.2971
|
|
57 -154.193373 0.252E-03 0.285591 0.154E-02 0.010085 0.453E-04 14080.4709
|
|
58 -154.193421 0.253E-03 0.285893 0.154E-02 0.010093 0.452E-04 14177.5848
|
|
59 -154.193393 0.250E-03 0.285800 0.152E-02 0.010086 0.451E-04 14212.5150
|
|
60 -154.193417 0.247E-03 0.285928 0.150E-02 0.010090 0.446E-04 14261.3542
|
|
61 -154.193439 0.242E-03 0.286052 0.148E-02 0.010095 0.436E-04 14339.9659
|
|
62 -154.193402 0.241E-03 0.285801 0.147E-02 0.010089 0.432E-04 14401.4958
|
|
63 -154.193426 0.238E-03 0.285945 0.146E-02 0.010093 0.428E-04 14509.5947
|
|
64 -154.193399 0.239E-03 0.285798 0.147E-02 0.010088 0.426E-04 14543.6176
|
|
65 -154.193396 0.235E-03 0.285859 0.144E-02 0.010085 0.421E-04 14576.0439
|
|
66 -154.193451 0.238E-03 0.286114 0.145E-02 0.010097 0.430E-04 14595.7951
|
|
67 -154.193452 0.234E-03 0.286142 0.142E-02 0.010096 0.424E-04 14655.5289
|
|
68 -154.193443 0.231E-03 0.286087 0.140E-02 0.010094 0.418E-04 14728.4377
|
|
69 -154.193464 0.228E-03 0.286256 0.139E-02 0.010096 0.412E-04 14812.0132
|
|
70 -154.193480 0.225E-03 0.286411 0.137E-02 0.010098 0.406E-04 14843.1039
|
|
71 -154.193466 0.223E-03 0.286314 0.136E-02 0.010095 0.401E-04 14926.0381
|
|
72 -154.193537 0.220E-03 0.286707 0.135E-02 0.010109 0.395E-04 14942.9783
|
|
73 -154.193532 0.217E-03 0.286681 0.133E-02 0.010107 0.390E-04 14979.9839
|
|
74 -154.193583 0.220E-03 0.286987 0.135E-02 0.010116 0.394E-04 15072.6339
|
|
75 -154.193562 0.218E-03 0.286843 0.134E-02 0.010113 0.390E-04 15093.4466
|
|
76 -154.193551 0.216E-03 0.286781 0.132E-02 0.010110 0.385E-04 15145.3943
|
|
77 -154.193546 0.213E-03 0.286780 0.131E-02 0.010109 0.380E-04 15219.7070
|
|
78 -154.193604 0.214E-03 0.287079 0.129E-02 0.010120 0.386E-04 15292.4411
|
|
79 -154.193585 0.212E-03 0.286990 0.128E-02 0.010117 0.383E-04 15301.5146
|
|
80 -154.193628 0.213E-03 0.287251 0.129E-02 0.010124 0.385E-04 15392.8382
|
|
81 -154.193628 0.211E-03 0.287271 0.128E-02 0.010123 0.380E-04 15422.3067
|
|
82 -154.193628 0.208E-03 0.287255 0.126E-02 0.010123 0.376E-04 15479.8355
|
|
83 -154.193611 0.206E-03 0.287134 0.125E-02 0.010121 0.372E-04 15486.5770
|
|
84 -154.193587 0.206E-03 0.286939 0.125E-02 0.010118 0.369E-04 15553.2782
|
|
85 -154.193570 0.204E-03 0.286864 0.124E-02 0.010115 0.367E-04 15594.7983
|
|
86 -154.193550 0.203E-03 0.286718 0.123E-02 0.010112 0.363E-04 15664.7699
|
|
87 -154.193555 0.199E-03 0.286743 0.120E-02 0.010113 0.360E-04 15740.7097
|
|
88 -154.193544 0.197E-03 0.286708 0.119E-02 0.010111 0.356E-04 15744.2570
|
|
89 -154.193576 0.197E-03 0.286890 0.119E-02 0.010117 0.357E-04 15791.5689
|
|
90 -154.193569 0.195E-03 0.286847 0.118E-02 0.010115 0.353E-04 15805.7554
|
|
91 -154.193586 0.194E-03 0.286950 0.117E-02 0.010118 0.351E-04 15899.4995
|
|
92 -154.193578 0.192E-03 0.286913 0.116E-02 0.010117 0.347E-04 15936.3245
|
|
93 -154.193557 0.190E-03 0.286784 0.115E-02 0.010113 0.342E-04 15990.0011
|
|
94 -154.193537 0.189E-03 0.286694 0.114E-02 0.010109 0.341E-04 16000.2981
|
|
95 -154.193564 0.189E-03 0.286855 0.114E-02 0.010113 0.341E-04 16016.9949
|
|
96 -154.193567 0.184E-03 0.286882 0.112E-02 0.010114 0.332E-04 16082.2680
|
|
97 -154.193573 0.182E-03 0.286933 0.111E-02 0.010114 0.329E-04 16155.4987
|
|
98 -154.193566 0.180E-03 0.286876 0.110E-02 0.010113 0.325E-04 16165.2721
|
|
99 -154.193559 0.179E-03 0.286819 0.109E-02 0.010112 0.322E-04 16174.8630
|
|
100 -154.193564 0.177E-03 0.286917 0.107E-02 0.010111 0.321E-04 16211.4249
|
|
101 -154.193575 0.176E-03 0.286989 0.107E-02 0.010112 0.318E-04 16228.8590
|
|
103 -154.193560 0.176E-03 0.286894 0.106E-02 0.010110 0.320E-04 16306.9996
|
|
104 -154.193559 0.175E-03 0.286877 0.105E-02 0.010110 0.316E-04 16393.4129
|
|
105 -154.193549 0.173E-03 0.286793 0.105E-02 0.010109 0.314E-04 16467.3029
|
|
107 -154.193574 0.171E-03 0.286976 0.104E-02 0.010112 0.308E-04 16494.0877
|
|
108 -154.193607 0.172E-03 0.287169 0.104E-02 0.010118 0.310E-04 16504.5328
|
|
109 -154.193586 0.172E-03 0.287056 0.104E-02 0.010114 0.310E-04 16525.7854
|
|
110 -154.193617 0.173E-03 0.287251 0.105E-02 0.010119 0.311E-04 16557.9107
|
|
111 -154.193609 0.172E-03 0.287216 0.104E-02 0.010117 0.309E-04 16616.3069
|
|
112 -154.193602 0.171E-03 0.287153 0.103E-02 0.010117 0.306E-04 16629.7301
|
|
113 -154.193599 0.169E-03 0.287168 0.103E-02 0.010115 0.303E-04 16689.4520
|
|
114 -154.193605 0.168E-03 0.287214 0.102E-02 0.010116 0.300E-04 16748.7049
|
|
115 -154.193614 0.167E-03 0.287261 0.101E-02 0.010118 0.298E-04 16795.8887
|
|
116 -154.193604 0.166E-03 0.287176 0.101E-02 0.010117 0.296E-04 16813.5445
|
|
118 -154.193649 0.169E-03 0.287411 0.102E-02 0.010125 0.303E-04 16849.2879
|
|
119 -154.193651 0.167E-03 0.287446 0.101E-02 0.010125 0.300E-04 16858.5370
|
|
120 -154.193629 0.167E-03 0.287328 0.101E-02 0.010121 0.301E-04 16939.4601
|
|
121 -154.193621 0.166E-03 0.287296 0.999E-03 0.010119 0.299E-04 16944.0495
|
|
122 -154.193661 0.170E-03 0.287540 0.102E-02 0.010126 0.304E-04 16984.7041
|
|
123 -154.193639 0.170E-03 0.287436 0.102E-02 0.010122 0.305E-04 17067.9060
|
|
124 -154.193635 0.168E-03 0.287425 0.101E-02 0.010120 0.303E-04 17146.1079
|
|
125 -154.193636 0.167E-03 0.287405 0.100E-02 0.010121 0.301E-04 17212.4367
|
|
126 -154.193614 0.169E-03 0.287293 0.101E-02 0.010117 0.303E-04 17284.9639
|
|
127 -154.193614 0.167E-03 0.287300 0.100E-02 0.010117 0.301E-04 17290.7939
|
|
128 -154.193622 0.166E-03 0.287366 0.995E-03 0.010118 0.299E-04 17357.9627
|
|
129 -154.193624 0.165E-03 0.287362 0.987E-03 0.010119 0.296E-04 17362.5828
|
|
130 -154.193619 0.164E-03 0.287336 0.980E-03 0.010118 0.294E-04 17365.0139
|
|
131 -154.193612 0.163E-03 0.287279 0.974E-03 0.010117 0.292E-04 17421.4480
|
|
132 -154.193623 0.162E-03 0.287335 0.966E-03 0.010119 0.292E-04 17432.0297
|
|
133 -154.193621 0.161E-03 0.287339 0.958E-03 0.010118 0.290E-04 17438.5705
|
|
134 -154.193599 0.161E-03 0.287231 0.957E-03 0.010114 0.291E-04 17506.2402
|
|
135 -154.193600 0.160E-03 0.287261 0.951E-03 0.010114 0.289E-04 17523.7625
|
|
136 -154.193586 0.159E-03 0.287158 0.949E-03 0.010112 0.287E-04 17562.9546
|
|
137 -154.193599 0.159E-03 0.287270 0.949E-03 0.010113 0.286E-04 17635.5550
|
|
138 -154.193605 0.157E-03 0.287310 0.943E-03 0.010114 0.284E-04 17693.4732
|
|
139 -154.193601 0.157E-03 0.287253 0.941E-03 0.010114 0.283E-04 17715.0689
|
|
140 -154.193628 0.159E-03 0.287412 0.947E-03 0.010119 0.285E-04 17726.2822
|
|
141 -154.193641 0.158E-03 0.287479 0.943E-03 0.010122 0.284E-04 17762.3945
|
|
142 -154.193639 0.157E-03 0.287465 0.936E-03 0.010121 0.282E-04 17805.5480
|
|
143 -154.193644 0.156E-03 0.287481 0.930E-03 0.010123 0.281E-04 17873.4860
|
|
144 -154.193632 0.155E-03 0.287415 0.926E-03 0.010120 0.279E-04 17897.0489
|
|
145 -154.193606 0.155E-03 0.287299 0.924E-03 0.010115 0.280E-04 17910.5927
|
|
146 -154.193606 0.154E-03 0.287294 0.918E-03 0.010115 0.278E-04 17948.4866
|
|
147 -154.193612 0.153E-03 0.287322 0.912E-03 0.010116 0.276E-04 18003.9164
|
|
148 -154.193606 0.152E-03 0.287299 0.906E-03 0.010115 0.275E-04 18027.4850
|
|
149 -154.193596 0.152E-03 0.287226 0.903E-03 0.010113 0.273E-04 18076.9660
|
|
150 -154.193605 0.151E-03 0.287253 0.897E-03 0.010116 0.273E-04 18080.7320
|
|
151 -154.193596 0.150E-03 0.287194 0.893E-03 0.010114 0.271E-04 18133.1985
|
|
152 -154.193586 0.150E-03 0.287132 0.889E-03 0.010113 0.270E-04 18196.8490
|
|
153 -154.193567 0.149E-03 0.287016 0.882E-03 0.010110 0.269E-04 18249.8925
|
|
154 -154.193570 0.148E-03 0.287057 0.877E-03 0.010110 0.267E-04 18311.1229
|
|
155 -154.193552 0.148E-03 0.286966 0.876E-03 0.010106 0.268E-04 18375.0580
|
|
156 -154.193546 0.147E-03 0.286936 0.871E-03 0.010105 0.267E-04 18410.7981
|
|
157 -154.193544 0.146E-03 0.286936 0.866E-03 0.010104 0.265E-04 18453.2977
|
|
158 -154.193533 0.146E-03 0.286871 0.866E-03 0.010102 0.263E-04 18468.7580
|
|
159 -154.193530 0.145E-03 0.286859 0.860E-03 0.010102 0.262E-04 18519.7544
|
|
160 -154.193542 0.144E-03 0.286891 0.855E-03 0.010105 0.262E-04 18556.5040
|
|
161 -154.193543 0.144E-03 0.286888 0.850E-03 0.010105 0.260E-04 18564.3489
|
|
162 -154.193537 0.143E-03 0.286865 0.845E-03 0.010104 0.259E-04 18582.3404
|
|
163 -154.193543 0.142E-03 0.286926 0.842E-03 0.010104 0.258E-04 18651.5150
|
|
164 -154.193560 0.142E-03 0.287020 0.842E-03 0.010107 0.258E-04 18653.4761
|
|
165 -154.193550 0.142E-03 0.286918 0.840E-03 0.010107 0.256E-04 18706.0609
|
|
166 -154.193547 0.141E-03 0.286889 0.836E-03 0.010106 0.254E-04 18708.6476
|
|
167 -154.193537 0.140E-03 0.286831 0.833E-03 0.010104 0.253E-04 18742.7821
|
|
168 -154.193535 0.140E-03 0.286814 0.828E-03 0.010104 0.252E-04 18774.4168
|
|
169 -154.193522 0.139E-03 0.286733 0.827E-03 0.010102 0.251E-04 18829.6839
|
|
170 -154.193506 0.137E-03 0.286654 0.810E-03 0.010099 0.249E-04 18893.7760
|
|
171 -154.193502 0.136E-03 0.286649 0.806E-03 0.010098 0.248E-04 18941.6119
|
|
172 -154.193489 0.136E-03 0.286572 0.805E-03 0.010095 0.247E-04 19012.1277
|
|
174 -154.193481 0.135E-03 0.286555 0.797E-03 0.010093 0.246E-04 19056.5999
|
|
175 -154.193483 0.134E-03 0.286564 0.793E-03 0.010094 0.244E-04 19107.5703
|
|
176 -154.193493 0.132E-03 0.286646 0.778E-03 0.010095 0.242E-04 19130.6911
|
|
177 -154.193486 0.132E-03 0.286605 0.774E-03 0.010094 0.241E-04 19166.0027
|
|
178 -154.193484 0.131E-03 0.286592 0.770E-03 0.010093 0.240E-04 19176.7428
|
|
179 -154.193493 0.131E-03 0.286665 0.769E-03 0.010094 0.238E-04 19185.2770
|
|
180 -154.193506 0.131E-03 0.286744 0.769E-03 0.010096 0.238E-04 19194.9010
|
|
181 -154.193507 0.130E-03 0.286753 0.765E-03 0.010096 0.237E-04 19256.9960
|
|
182 -154.193519 0.128E-03 0.286831 0.757E-03 0.010098 0.233E-04 19314.2099
|
|
183 -154.193525 0.127E-03 0.286879 0.754E-03 0.010099 0.231E-04 19323.0242
|
|
184 -154.193513 0.127E-03 0.286793 0.755E-03 0.010097 0.231E-04 19324.8922
|
|
185 -154.193519 0.127E-03 0.286830 0.752E-03 0.010098 0.230E-04 19342.2239
|
|
186 -154.193526 0.126E-03 0.286857 0.748E-03 0.010100 0.229E-04 19371.7680
|
|
187 -154.193523 0.126E-03 0.286843 0.744E-03 0.010099 0.228E-04 19379.6183
|
|
188 -154.193526 0.125E-03 0.286869 0.741E-03 0.010100 0.227E-04 19409.3535
|
|
189 -154.193526 0.124E-03 0.286857 0.737E-03 0.010100 0.226E-04 19440.1378
|
|
190 -154.193510 0.125E-03 0.286773 0.738E-03 0.010097 0.227E-04 19491.9093
|
|
191 -154.193504 0.124E-03 0.286691 0.735E-03 0.010097 0.225E-04 19531.6545
|
|
192 -154.193503 0.124E-03 0.286686 0.731E-03 0.010097 0.224E-04 19555.4521
|
|
193 -154.193497 0.123E-03 0.286662 0.728E-03 0.010095 0.223E-04 19590.6693
|
|
194 -154.193484 0.123E-03 0.286586 0.728E-03 0.010093 0.223E-04 19650.8075
|
|
195 -154.193499 0.123E-03 0.286650 0.727E-03 0.010096 0.224E-04 19666.0498
|
|
196 -154.193504 0.123E-03 0.286664 0.723E-03 0.010098 0.224E-04 19671.4115
|
|
197 -154.193511 0.122E-03 0.286715 0.722E-03 0.010098 0.223E-04 19703.3282
|
|
198 -154.193523 0.123E-03 0.286777 0.725E-03 0.010101 0.223E-04 19744.4510
|
|
199 -154.193537 0.123E-03 0.286866 0.727E-03 0.010103 0.223E-04 19751.1217
|
|
201 -154.193537 0.122E-03 0.286872 0.720E-03 0.010103 0.221E-04 19788.5582
|
|
202 -154.193530 0.122E-03 0.286831 0.718E-03 0.010101 0.220E-04 19793.3261
|
|
203 -154.193526 0.121E-03 0.286804 0.715E-03 0.010101 0.219E-04 19842.7377
|
|
204 -154.193521 0.121E-03 0.286799 0.711E-03 0.010099 0.218E-04 19844.4173
|
|
205 -154.193511 0.120E-03 0.286740 0.710E-03 0.010097 0.218E-04 19861.7909
|
|
206 -154.193512 0.121E-03 0.286730 0.714E-03 0.010098 0.218E-04 19867.6244
|
|
207 -154.193516 0.120E-03 0.286768 0.712E-03 0.010099 0.217E-04 19918.0383
|
|
208 -154.193525 0.120E-03 0.286819 0.710E-03 0.010100 0.216E-04 19934.7650
|
|
209 -154.193524 0.119E-03 0.286809 0.707E-03 0.010100 0.215E-04 19939.3066
|
|
210 -154.193536 0.119E-03 0.286889 0.708E-03 0.010102 0.215E-04 19960.2441
|
|
211 -154.193525 0.119E-03 0.286820 0.708E-03 0.010100 0.215E-04 19968.7409
|
|
212 -154.193520 0.119E-03 0.286786 0.705E-03 0.010100 0.214E-04 19976.3840
|
|
213 -154.193538 0.120E-03 0.286886 0.709E-03 0.010103 0.215E-04 20005.8960
|
|
214 -154.193535 0.119E-03 0.286883 0.706E-03 0.010102 0.215E-04 20025.6129
|
|
215 -154.193532 0.119E-03 0.286858 0.703E-03 0.010101 0.214E-04 20082.8090
|
|
216 -154.193522 0.119E-03 0.286807 0.702E-03 0.010100 0.213E-04 20120.3717
|
|
217 -154.193528 0.118E-03 0.286849 0.700E-03 0.010101 0.213E-04 20139.5412
|
|
218 -154.193543 0.119E-03 0.286937 0.699E-03 0.010103 0.214E-04 20185.0460
|
|
219 -154.193554 0.119E-03 0.287007 0.700E-03 0.010105 0.214E-04 20195.0561
|
|
220 -154.193554 0.118E-03 0.287002 0.697E-03 0.010105 0.213E-04 20204.1520
|
|
221 -154.193556 0.118E-03 0.286999 0.693E-03 0.010106 0.212E-04 20238.2219
|
|
222 -154.193551 0.117E-03 0.286986 0.690E-03 0.010105 0.212E-04 20250.8129
|
|
223 -154.193554 0.117E-03 0.286986 0.687E-03 0.010106 0.211E-04 20253.8264
|
|
224 -154.193555 0.116E-03 0.287000 0.684E-03 0.010105 0.210E-04 20306.3692
|
|
226 -154.193547 0.116E-03 0.286955 0.681E-03 0.010104 0.209E-04 20337.0331
|
|
227 -154.193544 0.115E-03 0.286947 0.678E-03 0.010104 0.208E-04 20364.1230
|
|
228 -154.193539 0.115E-03 0.286924 0.675E-03 0.010102 0.208E-04 20417.8415
|
|
229 -154.193542 0.114E-03 0.286954 0.673E-03 0.010103 0.207E-04 20459.3661
|
|
230 -154.193529 0.112E-03 0.286877 0.662E-03 0.010100 0.201E-04 20474.5366
|
|
231 -154.193524 0.111E-03 0.286836 0.660E-03 0.010099 0.201E-04 20510.9800
|
|
232 -154.193526 0.111E-03 0.286832 0.657E-03 0.010100 0.200E-04 20548.0020
|
|
233 -154.193531 0.111E-03 0.286858 0.655E-03 0.010101 0.199E-04 20550.8271
|
|
234 -154.193527 0.110E-03 0.286830 0.653E-03 0.010101 0.199E-04 20586.8561
|
|
235 -154.193524 0.110E-03 0.286807 0.650E-03 0.010100 0.198E-04 20602.1752
|
|
236 -154.193528 0.109E-03 0.286844 0.649E-03 0.010101 0.197E-04 20607.7649
|
|
237 -154.193525 0.109E-03 0.286817 0.646E-03 0.010101 0.196E-04 20622.4616
|
|
238 -154.193520 0.109E-03 0.286783 0.645E-03 0.010100 0.195E-04 20625.3317
|
|
239 -154.193513 0.108E-03 0.286744 0.643E-03 0.010098 0.195E-04 20636.2487
|
|
240 -154.193494 0.107E-03 0.286606 0.634E-03 0.010096 0.193E-04 20639.3385
|
|
241 -154.193491 0.107E-03 0.286598 0.631E-03 0.010095 0.193E-04 20660.7108
|
|
242 -154.193499 0.107E-03 0.286647 0.630E-03 0.010097 0.192E-04 20678.6350
|
|
243 -154.193492 0.106E-03 0.286603 0.629E-03 0.010095 0.192E-04 20683.2987
|
|
244 -154.193484 0.106E-03 0.286552 0.629E-03 0.010094 0.192E-04 20732.5380
|
|
245 -154.193487 0.106E-03 0.286557 0.626E-03 0.010095 0.191E-04 20747.4405
|
|
246 -154.193485 0.105E-03 0.286538 0.624E-03 0.010095 0.190E-04 20748.4706
|
|
247 -154.193482 0.105E-03 0.286521 0.622E-03 0.010094 0.190E-04 20773.0500
|
|
248 -154.193476 0.105E-03 0.286498 0.620E-03 0.010093 0.189E-04 20820.7236
|
|
250 -154.193467 0.104E-03 0.286446 0.617E-03 0.010091 0.188E-04 20839.3613
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 7.834446 GB ] [ VIRT MEM : 18.009468 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38820.440985 s ] [ CPU TIME: 2565906.167398 s ] <<<<< ..
|
|
|
|
* Number of generators 2782093
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 7.818481 GB ] [ VIRT MEM : 17.975281 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38820.623429 s ] [ CPU TIME: 2565906.309230 s ] <<<<< ..
|
|
|
|
* Number of selectors 2782093
|
|
* pt2_n_tasks_max 279
|
|
* Number of tasks 3025580
|
|
* Number of fragmented tasks 7834
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 10.53242129128426
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.186189 0.991E-03 0.280185 0.622E-02 0.009708 0.209E-03 3572.4898
|
|
4 -154.186259 0.706E-03 0.281977 0.476E-02 0.009682 0.149E-03 4328.9213
|
|
5 -154.186157 0.544E-03 0.282020 0.355E-02 0.009641 0.122E-03 5024.7177
|
|
6 -154.185660 0.666E-03 0.279500 0.384E-02 0.009536 0.143E-03 5743.4578
|
|
7 -154.185661 0.533E-03 0.280158 0.325E-02 0.009514 0.114E-03 6265.8814
|
|
8 -154.185878 0.481E-03 0.281316 0.295E-02 0.009556 0.100E-03 6902.6868
|
|
9 -154.185863 0.434E-03 0.281111 0.267E-02 0.009560 0.904E-04 7545.9816
|
|
10 -154.185965 0.401E-03 0.281702 0.245E-02 0.009582 0.834E-04 7655.6373
|
|
11 -154.186117 0.387E-03 0.282617 0.242E-02 0.009607 0.752E-04 7814.2147
|
|
12 -154.186518 0.535E-03 0.284806 0.314E-02 0.009680 0.995E-04 8269.5267
|
|
13 -154.186187 0.596E-03 0.282933 0.346E-02 0.009621 0.110E-03 8406.3030
|
|
14 -154.186166 0.551E-03 0.282973 0.320E-02 0.009613 0.102E-03 8793.6940
|
|
15 -154.185959 0.545E-03 0.281767 0.317E-02 0.009576 0.100E-03 9156.4153
|
|
16 -154.185902 0.513E-03 0.281378 0.299E-02 0.009570 0.939E-04 9190.2124
|
|
17 -154.185842 0.487E-03 0.281075 0.284E-02 0.009558 0.888E-04 9298.9997
|
|
18 -154.185899 0.463E-03 0.281342 0.269E-02 0.009571 0.846E-04 9662.6607
|
|
19 -154.185751 0.462E-03 0.280357 0.273E-02 0.009548 0.832E-04 10147.0654
|
|
20 -154.185802 0.442E-03 0.280738 0.263E-02 0.009552 0.783E-04 10657.4601
|
|
21 -154.185985 0.459E-03 0.281771 0.271E-02 0.009586 0.819E-04 10712.3969
|
|
22 -154.186059 0.444E-03 0.282234 0.263E-02 0.009599 0.791E-04 10839.6607
|
|
23 -154.185974 0.433E-03 0.281737 0.256E-02 0.009583 0.771E-04 10975.4944
|
|
24 -154.186065 0.421E-03 0.282126 0.246E-02 0.009604 0.758E-04 11155.8862
|
|
25 -154.186154 0.413E-03 0.282681 0.243E-02 0.009619 0.742E-04 11264.1388
|
|
26 -154.186147 0.397E-03 0.282697 0.233E-02 0.009616 0.713E-04 11343.8452
|
|
27 -154.186137 0.382E-03 0.282541 0.225E-02 0.009618 0.686E-04 11779.3666
|
|
28 -154.186072 0.371E-03 0.282137 0.218E-02 0.009608 0.667E-04 12219.0881
|
|
29 -154.186019 0.362E-03 0.281659 0.216E-02 0.009604 0.645E-04 12590.0598
|
|
30 -154.186038 0.350E-03 0.281808 0.209E-02 0.009607 0.623E-04 12960.5736
|
|
31 -154.186026 0.338E-03 0.281718 0.202E-02 0.009606 0.603E-04 13062.8025
|
|
32 -154.186075 0.325E-03 0.281950 0.193E-02 0.009616 0.588E-04 13423.3747
|
|
33 -154.186063 0.315E-03 0.281893 0.187E-02 0.009614 0.570E-04 13545.9434
|
|
34 -154.186034 0.307E-03 0.281743 0.182E-02 0.009609 0.555E-04 13960.1317
|
|
35 -154.186111 0.304E-03 0.282183 0.183E-02 0.009625 0.541E-04 14063.3817
|
|
36 -154.186118 0.296E-03 0.282168 0.178E-02 0.009627 0.526E-04 14207.3467
|
|
37 -154.186117 0.287E-03 0.282207 0.173E-02 0.009625 0.512E-04 14283.9113
|
|
38 -154.186103 0.274E-03 0.282116 0.165E-02 0.009623 0.490E-04 14351.0803
|
|
39 -154.186056 0.271E-03 0.281866 0.163E-02 0.009615 0.484E-04 14489.1463
|
|
40 -154.186057 0.264E-03 0.281860 0.159E-02 0.009615 0.472E-04 14590.7325
|
|
41 -154.186140 0.258E-03 0.282186 0.155E-02 0.009635 0.463E-04 14849.8228
|
|
42 -154.186152 0.252E-03 0.282186 0.151E-02 0.009639 0.454E-04 15158.8018
|
|
43 -154.186228 0.258E-03 0.282576 0.153E-02 0.009653 0.467E-04 15477.1733
|
|
44 -154.186205 0.253E-03 0.282428 0.150E-02 0.009649 0.458E-04 15526.4918
|
|
45 -154.186175 0.250E-03 0.282217 0.148E-02 0.009645 0.455E-04 15651.8377
|
|
46 -154.186161 0.245E-03 0.282146 0.145E-02 0.009643 0.445E-04 15693.8739
|
|
47 -154.186109 0.245E-03 0.281849 0.145E-02 0.009633 0.446E-04 15962.3496
|
|
48 -154.186071 0.239E-03 0.281693 0.139E-02 0.009625 0.440E-04 16050.5527
|
|
49 -154.186006 0.240E-03 0.281269 0.140E-02 0.009615 0.443E-04 16160.8603
|
|
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|
|
230 -154.186017 0.119E-03 0.281154 0.698E-03 0.009623 0.213E-04 24466.0345
|
|
231 -154.186016 0.118E-03 0.281147 0.696E-03 0.009623 0.212E-04 24508.5047
|
|
232 -154.186012 0.118E-03 0.281126 0.693E-03 0.009622 0.211E-04 24551.2950
|
|
233 -154.185986 0.117E-03 0.280952 0.688E-03 0.009618 0.209E-04 24555.0697
|
|
234 -154.185986 0.116E-03 0.280956 0.685E-03 0.009618 0.209E-04 24593.0866
|
|
235 -154.185986 0.116E-03 0.280946 0.682E-03 0.009618 0.208E-04 24613.4589
|
|
237 -154.185982 0.115E-03 0.280932 0.677E-03 0.009617 0.206E-04 24634.0027
|
|
239 -154.185990 0.116E-03 0.281004 0.683E-03 0.009618 0.207E-04 24640.5837
|
|
240 -154.185988 0.115E-03 0.281001 0.680E-03 0.009617 0.206E-04 24653.8408
|
|
241 -154.185981 0.115E-03 0.280956 0.679E-03 0.009616 0.205E-04 24674.8313
|
|
242 -154.185982 0.114E-03 0.280966 0.676E-03 0.009616 0.204E-04 24696.6276
|
|
243 -154.185978 0.114E-03 0.280946 0.673E-03 0.009616 0.204E-04 24699.4766
|
|
244 -154.185981 0.113E-03 0.280960 0.671E-03 0.009616 0.203E-04 24760.7237
|
|
245 -154.185978 0.113E-03 0.280928 0.670E-03 0.009616 0.202E-04 24773.3781
|
|
246 -154.185975 0.113E-03 0.280914 0.667E-03 0.009616 0.201E-04 24781.8999
|
|
247 -154.185968 0.112E-03 0.280870 0.666E-03 0.009615 0.201E-04 24803.5999
|
|
248 -154.185968 0.112E-03 0.280876 0.664E-03 0.009614 0.200E-04 24846.7791
|
|
250 -154.185984 0.112E-03 0.280980 0.662E-03 0.009617 0.199E-04 24858.4705
|
|
251 -154.185976 0.111E-03 0.280936 0.661E-03 0.009616 0.199E-04 24917.4255
|
|
252 -154.185972 0.111E-03 0.280909 0.659E-03 0.009615 0.198E-04 24930.6777
|
|
253 -154.185974 0.111E-03 0.280907 0.656E-03 0.009615 0.197E-04 24952.1677
|
|
254 -154.185965 0.111E-03 0.280862 0.655E-03 0.009614 0.197E-04 24974.0066
|
|
255 -154.185966 0.110E-03 0.280883 0.653E-03 0.009614 0.196E-04 24998.9176
|
|
256 -154.185973 0.110E-03 0.280928 0.652E-03 0.009615 0.196E-04 25015.6378
|
|
257 -154.185971 0.109E-03 0.280906 0.650E-03 0.009615 0.195E-04 25061.3739
|
|
258 -154.185963 0.109E-03 0.280863 0.649E-03 0.009613 0.195E-04 25125.6973
|
|
259 -154.185962 0.108E-03 0.280869 0.643E-03 0.009613 0.193E-04 25147.1207
|
|
260 -154.185962 0.108E-03 0.280858 0.640E-03 0.009613 0.192E-04 25197.9216
|
|
261 -154.185963 0.107E-03 0.280860 0.638E-03 0.009613 0.192E-04 25209.8888
|
|
263 -154.185968 0.108E-03 0.280894 0.644E-03 0.009614 0.192E-04 25256.7745
|
|
264 -154.185973 0.108E-03 0.280928 0.642E-03 0.009615 0.192E-04 25315.7427
|
|
265 -154.185975 0.108E-03 0.280930 0.640E-03 0.009615 0.191E-04 25321.8429
|
|
266 -154.185972 0.107E-03 0.280911 0.637E-03 0.009615 0.191E-04 25377.8847
|
|
267 -154.185984 0.107E-03 0.280995 0.641E-03 0.009616 0.191E-04 25401.8820
|
|
268 -154.185993 0.107E-03 0.281057 0.641E-03 0.009618 0.190E-04 25422.2407
|
|
269 -154.185999 0.107E-03 0.281087 0.639E-03 0.009619 0.190E-04 25429.8516
|
|
270 -154.186004 0.107E-03 0.281124 0.638E-03 0.009620 0.190E-04 25464.1307
|
|
271 -154.186007 0.107E-03 0.281144 0.636E-03 0.009620 0.189E-04 25504.5983
|
|
272 -154.186007 0.106E-03 0.281140 0.634E-03 0.009620 0.188E-04 25555.4976
|
|
273 -154.186014 0.107E-03 0.281169 0.638E-03 0.009622 0.189E-04 25569.9727
|
|
275 -154.186018 0.106E-03 0.281190 0.634E-03 0.009622 0.187E-04 25595.7627
|
|
276 -154.186035 0.107E-03 0.281285 0.639E-03 0.009625 0.189E-04 25616.0377
|
|
277 -154.186032 0.107E-03 0.281258 0.637E-03 0.009625 0.188E-04 25653.2818
|
|
278 -154.186035 0.106E-03 0.281267 0.635E-03 0.009626 0.188E-04 25659.9028
|
|
279 -154.186032 0.106E-03 0.281257 0.632E-03 0.009625 0.187E-04 25675.4269
|
|
280 -154.186020 0.106E-03 0.281177 0.635E-03 0.009623 0.188E-04 25695.8822
|
|
281 -154.186023 0.106E-03 0.281185 0.633E-03 0.009624 0.187E-04 25722.1857
|
|
282 -154.186021 0.105E-03 0.281178 0.631E-03 0.009624 0.187E-04 25736.6320
|
|
284 -154.186008 0.105E-03 0.281092 0.630E-03 0.009622 0.186E-04 25787.0077
|
|
285 -154.186006 0.105E-03 0.281062 0.628E-03 0.009622 0.186E-04 25799.7357
|
|
287 -154.186003 0.104E-03 0.281044 0.624E-03 0.009621 0.184E-04 25843.2696
|
|
288 -154.185999 0.104E-03 0.281016 0.623E-03 0.009621 0.184E-04 25867.5906
|
|
290 -154.185988 0.104E-03 0.280971 0.622E-03 0.009618 0.184E-04 25892.4798
|
|
291 -154.185990 0.104E-03 0.280981 0.620E-03 0.009619 0.184E-04 25901.3808
|
|
292 -154.185987 0.103E-03 0.280956 0.618E-03 0.009618 0.183E-04 25931.2708
|
|
293 -154.185991 0.103E-03 0.280976 0.616E-03 0.009619 0.183E-04 25973.9669
|
|
294 -154.185985 0.103E-03 0.280932 0.616E-03 0.009618 0.182E-04 26025.3694
|
|
296 -154.185991 0.103E-03 0.280976 0.614E-03 0.009619 0.181E-04 26045.9039
|
|
297 -154.185983 0.103E-03 0.280931 0.614E-03 0.009618 0.181E-04 26079.9833
|
|
298 -154.185985 0.102E-03 0.280940 0.612E-03 0.009618 0.181E-04 26109.0262
|
|
299 -154.185983 0.102E-03 0.280933 0.610E-03 0.009618 0.180E-04 26144.4116
|
|
300 -154.185979 0.102E-03 0.280917 0.608E-03 0.009617 0.180E-04 26149.0017
|
|
301 -154.185981 0.101E-03 0.280933 0.606E-03 0.009617 0.179E-04 26157.0998
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.009121675808158E-002 -9.898707201995029E-007
|
|
-9.898707201995029E-007 9.617133062814481E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 9.248085 GB ] [ VIRT MEM : 18.031895 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 65007.424818 s ] [ CPU TIME: 4439081.686155 s ] <<<<< ..
|
|
|
|
* Number of generators 4809371
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.021327
|
|
|
|
.. >>>>> [ RES MEM : 9.283958 GB ] [ VIRT MEM : 18.068031 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 65007.647636 s ] [ CPU TIME: 4439081.854039 s ] <<<<< ..
|
|
|
|
* Number of selectors 4809371
|
|
* pt2_n_tasks_max 384
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.021327
|
|
* Correlation ratio 0.9127069582232974
|
|
|
|
Summary at N_det = 5372953
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.14113111 -154.13525584
|
|
# Excit. (au) 0.00000000 0.00587527
|
|
# Excit. (eV) 0.00000000 0.15987434
|
|
# PT2 -0.05233606 0.00010437 -0.05072509 0.00010134
|
|
# rPT2 -0.05181321 0.00010333 -0.05024191 0.00010037
|
|
#
|
|
# E+PT2 -154.19346717 0.00010437 -154.18598093 0.00010134
|
|
# E+rPT2 -154.19294431 0.00010333 -154.18549774 0.00010037
|
|
# Excit. (au) 0.00000000 0.00014760 0.00748624 0.00014547
|
|
# Excit. (eV) 0.00000000 0.00401637 0.20371115 0.00395852
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 5372953
|
|
N_states = 2
|
|
N_cfg = 293322
|
|
|
|
* State 1
|
|
< S^2 > = 4.618469082833638E-010
|
|
E = -154.141131106885
|
|
Variance = 0.286445593070547 +/- 6.168629302858646E-004
|
|
PT norm = 0.100455048444972 +/- 9.374618524101371E-005
|
|
PT2 = -5.233606487971590E-002 +/- 1.043682454799559E-004
|
|
rPT2 = -5.181320658117401E-002 +/- 1.033255648088189E-004
|
|
E+PT2 = -154.193467171764 +/- 1.043682454799559E-004
|
|
E+rPT2 = -154.192944313466 +/- 1.033255648088189E-004
|
|
|
|
* State 2
|
|
< S^2 > = 2.00000001759457
|
|
E = -154.135255835420
|
|
Variance = 0.280932980848946 +/- 6.060912708264589E-004
|
|
PT norm = 9.806698253140289E-002 +/- 9.131750969754511E-005
|
|
PT2 = -5.072509262484911E-002 +/- 1.013389594668619E-004
|
|
rPT2 = -5.024190949589718E-002 +/- 1.003736526929135E-004
|
|
E+PT2 = -154.185980928045 +/- 1.013389594668619E-004
|
|
E+rPT2 = -154.185497744916 +/- 1.003736526929135E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.875271464503840E-003 0.159874342195973
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 7.486243719365605E-003 0.203711147201158
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 7.446568549793593E-003 0.202631530425123
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.219042214020
|
|
Vee = 149.390049149332
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.238042397515
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.145818676216
|
|
Vee = 149.355711015544
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.205032264963
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0576 -154.20133584
|
|
-0.0642 -154.19981954
|
|
-0.0717 -154.19983187
|
|
-0.0719 -154.21120111
|
|
-0.0793 -154.21617079
|
|
-0.0929 -154.21375273
|
|
-0.1183 -154.20727702
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0552 -154.19414317 0.00719267 0.19572246
|
|
-0.0605 -154.19145039 0.00836914 0.22773611
|
|
-0.0654 -154.19263066 0.00720121 0.19595506
|
|
-0.0824 -154.18125743 0.02994368 0.81480933
|
|
-0.0929 -154.19171954 0.02445125 0.66535264
|
|
-0.1021 -154.20159451 0.01215823 0.33084233
|
|
-0.1253 -154.20471436 0.00256267 0.06973375
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 544730
|
|
* Number of unique beta determinants 544730
|
|
|
|
.. >>>>> [ RES MEM : 11.846142 GB ] [ VIRT MEM : 21.145180 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 65928.331574 s ] [ CPU TIME: 4463340.579514 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 11271779
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 64.76535714790225
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.9963093111 0.060036 0.656E-01 -153.9066999990 2.012293 0.112E+00
|
|
1 -154.1347031256 0.004959 0.416E-02 -154.1205627763 1.992147 0.590E-02
|
|
2 -154.1462444090 0.000749 0.598E-03 -154.1386169191 1.997735 0.761E-03
|
|
3 -154.1476885699 0.000153 0.997E-04 -154.1407811766 1.999960 0.110E-03
|
|
4 -154.1479385248 0.000030 0.163E-04 -154.1410870547 2.000004 0.183E-04
|
|
5 -154.1479820122 0.000005 0.250E-05 -154.1411346919 2.000001 0.326E-05
|
|
6 -154.1479888054 0.000001 0.403E-06 -154.1411433463 2.000000 0.596E-06
|
|
7 -154.1479899135 0.000000 0.645E-07 -154.1411450002 2.000000 0.108E-06
|
|
8 -154.1479900957 0.000000 0.103E-07 -154.1411452969 2.000000 0.186E-07
|
|
9 -154.1479901262 0.000000 0.182E-08 -154.1411453488 2.000000 0.330E-08
|
|
10 -154.1479901314 0.000000 0.337E-09 -154.1411453581 2.000000 0.645E-09
|
|
11 -154.1479901324 0.000000 0.612E-10 -154.1411453599 2.000000 0.123E-09
|
|
12 -154.1479901326 0.000000 0.112E-10 -154.1411453603 2.000000 0.221E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 60.663071 GB ] [ VIRT MEM : 72.665298 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 78933.967292 s ] [ CPU TIME: 4820053.323893 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.602573 GB ] [ VIRT MEM : 17.572510 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 78938.767645 s ] [ CPU TIME: 4820058.064524 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1479901325940
|
|
* S^2 of state 1 0.6562995824460860E-10
|
|
* Energy of state 2 -154.1411453602799
|
|
* S^2 of state 2 2.000000007418450
|
|
* Saved determinants 11271779
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 9.520470 GB ] [ VIRT MEM : 17.488522 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 79073.832356 s ] [ CPU TIME: 4821593.790379 s ] <<<<< ..
|
|
|
|
* Number of generators 9692874
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.013079
|
|
|
|
.. >>>>> [ RES MEM : 9.953053 GB ] [ VIRT MEM : 17.122219 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 79079.201802 s ] [ CPU TIME: 4821777.386746 s ] <<<<< ..
|
|
|
|
* Number of selectors 9692874
|
|
* pt2_n_tasks_max 384
|
|
* PT2 Energy denominator -154.1479901325940
|
|
* PT2 Energy denominator -154.1411453602799
|
|
|
|
.. >>>>> [ RES MEM : 12.935829 GB ] [ VIRT MEM : 20.212379 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 79087.619392 s ] [ CPU TIME: 4822115.633244 s ] <<<<< ..
|
|
|
|
* Number of generators 4889740
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 12.972275 GB ] [ VIRT MEM : 20.249004 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 79087.879957 s ] [ CPU TIME: 4822115.893051 s ] <<<<< ..
|
|
|
|
* Number of selectors 4889740
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 5202817
|
|
* Number of fragmented tasks 7964
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 11.94733378961682
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.195485 0.231E-02 0.264565 0.152E-01 0.008979 0.362E-03 5954.4012
|
|
4 -154.195289 0.160E-02 0.263566 0.104E-01 0.008944 0.253E-03 7313.0333
|
|
5 -154.194694 0.135E-02 0.260651 0.835E-02 0.008822 0.226E-03 8537.8176
|
|
6 -154.195200 0.119E-02 0.263586 0.733E-02 0.008914 0.200E-03 9829.7061
|
|
7 -154.194950 0.999E-03 0.261699 0.633E-02 0.008885 0.163E-03 10767.8221
|
|
8 -154.195273 0.926E-03 0.263886 0.592E-02 0.008934 0.150E-03 11941.8803
|
|
9 -154.194885 0.904E-03 0.261668 0.566E-02 0.008863 0.150E-03 13074.5494
|
|
10 -154.195050 0.817E-03 0.262764 0.515E-02 0.008887 0.135E-03 13296.7991
|
|
11 -154.194843 0.760E-03 0.261454 0.481E-02 0.008855 0.124E-03 13516.7019
|
|
12 -154.194579 0.753E-03 0.259737 0.476E-02 0.008812 0.124E-03 14381.7871
|
|
13 -154.194402 0.715E-03 0.258782 0.448E-02 0.008779 0.118E-03 14646.6113
|
|
14 -154.194461 0.663E-03 0.259069 0.415E-02 0.008792 0.110E-03 15333.6839
|
|
15 -154.194500 0.618E-03 0.259719 0.391E-02 0.008786 0.102E-03 15910.6342
|
|
16 -154.194329 0.608E-03 0.258538 0.387E-02 0.008760 0.100E-03 16019.6376
|
|
17 -154.194468 0.588E-03 0.259197 0.369E-02 0.008790 0.986E-04 16181.7458
|
|
18 -154.194280 0.595E-03 0.258228 0.365E-02 0.008753 0.103E-03 16728.1895
|
|
19 -154.194259 0.562E-03 0.258486 0.346E-02 0.008738 0.981E-04 17619.6148
|
|
20 -154.194265 0.533E-03 0.258449 0.328E-02 0.008740 0.931E-04 18424.2870
|
|
21 -154.194225 0.510E-03 0.258187 0.315E-02 0.008733 0.885E-04 18531.1454
|
|
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|
|
204 -154.194131 0.126E-03 0.258005 0.748E-03 0.008701 0.225E-04 43682.3470
|
|
205 -154.194121 0.125E-03 0.257956 0.746E-03 0.008699 0.224E-04 43718.0013
|
|
206 -154.194114 0.125E-03 0.257907 0.744E-03 0.008698 0.224E-04 43746.9622
|
|
207 -154.194135 0.126E-03 0.258049 0.753E-03 0.008702 0.225E-04 43886.9077
|
|
208 -154.194127 0.126E-03 0.258000 0.751E-03 0.008700 0.225E-04 43897.8241
|
|
209 -154.194130 0.125E-03 0.258011 0.748E-03 0.008701 0.224E-04 43923.0351
|
|
210 -154.194144 0.126E-03 0.258122 0.753E-03 0.008703 0.223E-04 43931.1070
|
|
211 -154.194148 0.125E-03 0.258142 0.749E-03 0.008703 0.222E-04 43939.1132
|
|
212 -154.194132 0.125E-03 0.258061 0.750E-03 0.008700 0.223E-04 43974.6196
|
|
213 -154.194124 0.124E-03 0.258018 0.746E-03 0.008699 0.219E-04 44029.3365
|
|
214 -154.194122 0.124E-03 0.258009 0.743E-03 0.008699 0.218E-04 44078.3677
|
|
215 -154.194130 0.123E-03 0.258056 0.741E-03 0.008700 0.218E-04 44203.4555
|
|
216 -154.194125 0.123E-03 0.258038 0.738E-03 0.008699 0.217E-04 44287.9906
|
|
217 -154.194134 0.122E-03 0.258085 0.736E-03 0.008700 0.216E-04 44343.4107
|
|
218 -154.194145 0.122E-03 0.258173 0.738E-03 0.008702 0.216E-04 44454.4193
|
|
219 -154.194130 0.123E-03 0.258079 0.740E-03 0.008699 0.216E-04 44463.5360
|
|
220 -154.194129 0.122E-03 0.258073 0.737E-03 0.008699 0.215E-04 44519.3775
|
|
221 -154.194131 0.122E-03 0.258085 0.734E-03 0.008699 0.215E-04 44626.8604
|
|
222 -154.194119 0.122E-03 0.258018 0.733E-03 0.008697 0.215E-04 44633.2584
|
|
223 -154.194120 0.121E-03 0.258022 0.730E-03 0.008697 0.214E-04 44664.2701
|
|
224 -154.194117 0.121E-03 0.258006 0.727E-03 0.008697 0.213E-04 44769.7762
|
|
225 -154.194131 0.121E-03 0.258093 0.727E-03 0.008699 0.212E-04 44771.2702
|
|
226 -154.194143 0.121E-03 0.258161 0.727E-03 0.008701 0.212E-04 44875.4880
|
|
227 -154.194136 0.120E-03 0.258128 0.725E-03 0.008700 0.212E-04 44917.3796
|
|
228 -154.194150 0.121E-03 0.258224 0.728E-03 0.008702 0.212E-04 45015.8030
|
|
229 -154.194151 0.120E-03 0.258222 0.725E-03 0.008702 0.211E-04 45132.4851
|
|
230 -154.194149 0.120E-03 0.258205 0.722E-03 0.008702 0.210E-04 45164.3770
|
|
231 -154.194136 0.120E-03 0.258121 0.724E-03 0.008700 0.210E-04 45261.7891
|
|
232 -154.194139 0.119E-03 0.258132 0.720E-03 0.008701 0.209E-04 45368.6779
|
|
233 -154.194140 0.119E-03 0.258141 0.717E-03 0.008700 0.208E-04 45372.5640
|
|
234 -154.194140 0.118E-03 0.258138 0.714E-03 0.008700 0.208E-04 45448.6749
|
|
235 -154.194153 0.119E-03 0.258217 0.716E-03 0.008703 0.208E-04 45473.7430
|
|
236 -154.194151 0.117E-03 0.258218 0.709E-03 0.008702 0.205E-04 45484.9990
|
|
237 -154.194141 0.117E-03 0.258157 0.708E-03 0.008700 0.205E-04 45541.6450
|
|
239 -154.194136 0.116E-03 0.258140 0.703E-03 0.008699 0.203E-04 45577.5691
|
|
241 -154.194159 0.117E-03 0.258283 0.707E-03 0.008703 0.204E-04 45628.8079
|
|
242 -154.194166 0.117E-03 0.258324 0.705E-03 0.008704 0.204E-04 45690.8701
|
|
243 -154.194157 0.116E-03 0.258264 0.705E-03 0.008702 0.203E-04 45700.5810
|
|
244 -154.194156 0.116E-03 0.258256 0.702E-03 0.008702 0.202E-04 45825.4664
|
|
245 -154.194149 0.116E-03 0.258224 0.700E-03 0.008701 0.202E-04 45861.8407
|
|
247 -154.194150 0.115E-03 0.258227 0.692E-03 0.008701 0.201E-04 45914.0982
|
|
248 -154.194148 0.114E-03 0.258226 0.689E-03 0.008701 0.200E-04 46018.9440
|
|
249 -154.194140 0.114E-03 0.258164 0.689E-03 0.008700 0.199E-04 46038.5519
|
|
250 -154.194130 0.114E-03 0.258096 0.690E-03 0.008698 0.199E-04 46075.8459
|
|
251 -154.194132 0.113E-03 0.258108 0.687E-03 0.008698 0.198E-04 46191.6249
|
|
252 -154.194146 0.114E-03 0.258181 0.688E-03 0.008701 0.200E-04 46212.6821
|
|
253 -154.194140 0.114E-03 0.258148 0.686E-03 0.008700 0.199E-04 46252.3441
|
|
254 -154.194156 0.114E-03 0.258224 0.688E-03 0.008703 0.201E-04 46280.6080
|
|
255 -154.194153 0.114E-03 0.258199 0.686E-03 0.008703 0.201E-04 46351.2920
|
|
256 -154.194165 0.114E-03 0.258265 0.686E-03 0.008705 0.201E-04 46367.0270
|
|
257 -154.194171 0.114E-03 0.258292 0.684E-03 0.008706 0.201E-04 46463.9681
|
|
258 -154.194167 0.113E-03 0.258266 0.682E-03 0.008706 0.200E-04 46562.9300
|
|
259 -154.194172 0.112E-03 0.258304 0.674E-03 0.008706 0.198E-04 46631.8663
|
|
260 -154.194175 0.112E-03 0.258336 0.672E-03 0.008707 0.197E-04 46720.7670
|
|
261 -154.194172 0.111E-03 0.258308 0.670E-03 0.008706 0.196E-04 46737.3817
|
|
262 -154.194160 0.112E-03 0.258245 0.671E-03 0.008704 0.197E-04 46739.1340
|
|
263 -154.194151 0.112E-03 0.258186 0.671E-03 0.008703 0.197E-04 46842.9532
|
|
264 -154.194143 0.112E-03 0.258135 0.670E-03 0.008701 0.196E-04 46949.8512
|
|
265 -154.194135 0.111E-03 0.258081 0.670E-03 0.008700 0.196E-04 46984.1348
|
|
266 -154.194143 0.111E-03 0.258127 0.669E-03 0.008702 0.196E-04 47092.8340
|
|
267 -154.194143 0.111E-03 0.258126 0.666E-03 0.008702 0.195E-04 47128.1730
|
|
268 -154.194147 0.111E-03 0.258150 0.664E-03 0.008702 0.194E-04 47177.1420
|
|
269 -154.194147 0.110E-03 0.258151 0.662E-03 0.008702 0.194E-04 47201.0470
|
|
270 -154.194156 0.110E-03 0.258199 0.661E-03 0.008704 0.194E-04 47280.1690
|
|
271 -154.194155 0.110E-03 0.258202 0.659E-03 0.008704 0.193E-04 47350.1867
|
|
272 -154.194158 0.109E-03 0.258221 0.657E-03 0.008704 0.192E-04 47456.9352
|
|
273 -154.194147 0.109E-03 0.258155 0.657E-03 0.008702 0.192E-04 47482.0523
|
|
275 -154.194155 0.109E-03 0.258220 0.657E-03 0.008703 0.191E-04 47560.2659
|
|
276 -154.194151 0.109E-03 0.258201 0.654E-03 0.008702 0.190E-04 47623.1985
|
|
277 -154.194150 0.108E-03 0.258191 0.652E-03 0.008702 0.189E-04 47693.9294
|
|
278 -154.194153 0.108E-03 0.258205 0.650E-03 0.008703 0.189E-04 47728.4598
|
|
279 -154.194160 0.108E-03 0.258244 0.649E-03 0.008704 0.189E-04 47763.6930
|
|
280 -154.194157 0.107E-03 0.258227 0.647E-03 0.008704 0.188E-04 47800.0150
|
|
281 -154.194154 0.107E-03 0.258206 0.645E-03 0.008703 0.187E-04 47833.5805
|
|
282 -154.194168 0.107E-03 0.258277 0.646E-03 0.008706 0.189E-04 47836.1131
|
|
283 -154.194166 0.107E-03 0.258264 0.644E-03 0.008706 0.188E-04 47846.0001
|
|
284 -154.194167 0.107E-03 0.258269 0.642E-03 0.008706 0.187E-04 47940.5424
|
|
285 -154.194177 0.107E-03 0.258333 0.643E-03 0.008707 0.187E-04 47953.0940
|
|
286 -154.194180 0.106E-03 0.258345 0.641E-03 0.008708 0.187E-04 47974.7796
|
|
287 -154.194169 0.107E-03 0.258287 0.641E-03 0.008706 0.187E-04 48045.2566
|
|
288 -154.194168 0.106E-03 0.258287 0.639E-03 0.008706 0.186E-04 48087.2665
|
|
289 -154.194167 0.106E-03 0.258283 0.637E-03 0.008705 0.186E-04 48115.6396
|
|
290 -154.194175 0.106E-03 0.258337 0.637E-03 0.008706 0.185E-04 48186.8222
|
|
291 -154.194171 0.106E-03 0.258318 0.635E-03 0.008706 0.185E-04 48193.0852
|
|
292 -154.194169 0.105E-03 0.258309 0.633E-03 0.008705 0.184E-04 48258.7456
|
|
293 -154.194165 0.105E-03 0.258288 0.631E-03 0.008705 0.184E-04 48344.0920
|
|
294 -154.194158 0.105E-03 0.258241 0.631E-03 0.008704 0.184E-04 48436.4392
|
|
296 -154.194166 0.104E-03 0.258277 0.626E-03 0.008705 0.183E-04 48472.1424
|
|
297 -154.194162 0.104E-03 0.258252 0.624E-03 0.008705 0.183E-04 48543.2075
|
|
298 -154.194165 0.104E-03 0.258272 0.622E-03 0.008705 0.182E-04 48579.6359
|
|
299 -154.194161 0.103E-03 0.258245 0.621E-03 0.008704 0.182E-04 48648.0863
|
|
300 -154.194154 0.103E-03 0.258200 0.620E-03 0.008703 0.181E-04 48656.4874
|
|
301 -154.194155 0.103E-03 0.258215 0.619E-03 0.008703 0.181E-04 48683.6626
|
|
302 -154.194155 0.103E-03 0.258202 0.617E-03 0.008703 0.180E-04 48718.8791
|
|
303 -154.194169 0.103E-03 0.258288 0.621E-03 0.008706 0.181E-04 48728.4869
|
|
304 -154.194178 0.103E-03 0.258352 0.622E-03 0.008707 0.181E-04 48754.2534
|
|
305 -154.194177 0.103E-03 0.258358 0.620E-03 0.008707 0.181E-04 48765.9420
|
|
306 -154.194181 0.103E-03 0.258392 0.619E-03 0.008707 0.180E-04 48841.0552
|
|
307 -154.194175 0.103E-03 0.258352 0.618E-03 0.008706 0.180E-04 48936.3194
|
|
308 -154.194169 0.103E-03 0.258312 0.617E-03 0.008705 0.179E-04 48980.0868
|
|
309 -154.194167 0.102E-03 0.258292 0.616E-03 0.008705 0.179E-04 48998.9715
|
|
310 -154.194172 0.102E-03 0.258321 0.614E-03 0.008706 0.179E-04 49083.4061
|
|
311 -154.194167 0.102E-03 0.258289 0.613E-03 0.008705 0.178E-04 49142.1018
|
|
312 -154.194169 0.102E-03 0.258297 0.611E-03 0.008706 0.178E-04 49213.4140
|
|
313 -154.194188 0.100E-03 0.258419 0.603E-03 0.008709 0.176E-04 49248.8769
|
|
314 -154.194187 0.100E-03 0.258414 0.601E-03 0.008709 0.175E-04 49283.4834
|
|
316 -154.194190 0.996E-04 0.258426 0.598E-03 0.008709 0.175E-04 49354.7227
|
|
317 -154.194181 0.997E-04 0.258370 0.599E-03 0.008708 0.175E-04 49461.7682
|
|
319 -154.194167 0.995E-04 0.258288 0.598E-03 0.008705 0.174E-04 49467.3049
|
|
320 -154.194179 0.999E-04 0.258368 0.602E-03 0.008707 0.175E-04 49546.1721
|
|
321 -154.194184 0.997E-04 0.258392 0.600E-03 0.008708 0.175E-04 49568.1435
|
|
322 -154.194190 0.996E-04 0.258412 0.599E-03 0.008709 0.175E-04 49641.4551
|
|
323 -154.194186 0.993E-04 0.258385 0.598E-03 0.008709 0.174E-04 49652.2481
|
|
324 -154.194197 0.997E-04 0.258460 0.600E-03 0.008711 0.174E-04 49674.7195
|
|
325 -154.194201 0.995E-04 0.258487 0.599E-03 0.008711 0.174E-04 49717.8390
|
|
326 -154.194194 0.994E-04 0.258443 0.599E-03 0.008710 0.174E-04 49724.5900
|
|
327 -154.194187 0.994E-04 0.258394 0.599E-03 0.008709 0.174E-04 49745.6967
|
|
328 -154.194187 0.991E-04 0.258391 0.597E-03 0.008709 0.173E-04 49832.2985
|
|
329 -154.194185 0.988E-04 0.258395 0.596E-03 0.008708 0.173E-04 49902.5988
|
|
330 -154.194194 0.989E-04 0.258431 0.595E-03 0.008710 0.173E-04 49928.1720
|
|
331 -154.194196 0.986E-04 0.258437 0.593E-03 0.008711 0.173E-04 49998.1084
|
|
332 -154.194192 0.984E-04 0.258405 0.592E-03 0.008710 0.173E-04 50006.3941
|
|
333 -154.194194 0.981E-04 0.258428 0.591E-03 0.008710 0.172E-04 50026.5584
|
|
334 -154.194193 0.979E-04 0.258420 0.589E-03 0.008710 0.172E-04 50031.3126
|
|
335 -154.194194 0.976E-04 0.258425 0.587E-03 0.008711 0.171E-04 50067.4910
|
|
336 -154.194192 0.960E-04 0.258409 0.577E-03 0.008710 0.168E-04 50096.9867
|
|
338 -154.194195 0.955E-04 0.258437 0.574E-03 0.008710 0.167E-04 50105.1208
|
|
339 -154.194195 0.952E-04 0.258445 0.573E-03 0.008710 0.167E-04 50115.9740
|
|
340 -154.194198 0.949E-04 0.258465 0.571E-03 0.008711 0.166E-04 50132.8090
|
|
341 -154.194196 0.947E-04 0.258453 0.570E-03 0.008710 0.166E-04 50138.8870
|
|
342 -154.194206 0.949E-04 0.258517 0.572E-03 0.008712 0.166E-04 50237.9794
|
|
343 -154.194201 0.948E-04 0.258491 0.571E-03 0.008711 0.166E-04 50272.8327
|
|
344 -154.194194 0.947E-04 0.258453 0.570E-03 0.008710 0.166E-04 50281.7781
|
|
345 -154.194193 0.944E-04 0.258443 0.569E-03 0.008710 0.165E-04 50307.5577
|
|
346 -154.194191 0.942E-04 0.258447 0.567E-03 0.008709 0.165E-04 50390.7290
|
|
347 -154.194184 0.942E-04 0.258405 0.567E-03 0.008708 0.165E-04 50422.4930
|
|
348 -154.194182 0.939E-04 0.258396 0.565E-03 0.008707 0.164E-04 50449.9702
|
|
349 -154.194174 0.940E-04 0.258341 0.567E-03 0.008706 0.164E-04 50461.2774
|
|
350 -154.194171 0.938E-04 0.258325 0.565E-03 0.008705 0.164E-04 50557.1332
|
|
351 -154.194168 0.936E-04 0.258303 0.564E-03 0.008705 0.164E-04 50561.9706
|
|
352 -154.194173 0.935E-04 0.258338 0.563E-03 0.008706 0.163E-04 50625.5342
|
|
354 -154.194171 0.938E-04 0.258327 0.566E-03 0.008706 0.164E-04 50629.1637
|
|
355 -154.194177 0.937E-04 0.258346 0.564E-03 0.008707 0.164E-04 50642.0580
|
|
356 -154.194177 0.934E-04 0.258357 0.563E-03 0.008707 0.163E-04 50666.7980
|
|
357 -154.194175 0.932E-04 0.258352 0.561E-03 0.008706 0.163E-04 50737.9231
|
|
358 -154.194169 0.931E-04 0.258321 0.561E-03 0.008705 0.163E-04 50745.9911
|
|
359 -154.194172 0.928E-04 0.258342 0.560E-03 0.008705 0.162E-04 50805.9609
|
|
360 -154.194171 0.926E-04 0.258332 0.558E-03 0.008705 0.162E-04 50834.3990
|
|
361 -154.194173 0.923E-04 0.258350 0.557E-03 0.008706 0.161E-04 50917.4404
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 13.810997 GB ] [ VIRT MEM : 24.725376 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 130053.515801 s ] [ CPU TIME: 8467083.960827 s ] <<<<< ..
|
|
|
|
* Number of generators 5387037
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 13.851410 GB ] [ VIRT MEM : 24.765907 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 130053.835741 s ] [ CPU TIME: 8467084.229897 s ] <<<<< ..
|
|
|
|
* Number of selectors 5387037
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 5704728
|
|
* Number of fragmented tasks 7977
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 11.98673807453364
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.186897 0.495E-03 0.256254 0.360E-02 0.008576 0.639E-04 6987.8151
|
|
4 -154.186998 0.315E-03 0.257681 0.271E-02 0.008561 0.390E-04 8485.0458
|
|
5 -154.187057 0.250E-03 0.258209 0.216E-02 0.008566 0.295E-04 9761.3088
|
|
6 -154.187501 0.555E-03 0.261637 0.418E-02 0.008615 0.711E-04 11197.7638
|
|
7 -154.187486 0.416E-03 0.261317 0.328E-02 0.008618 0.540E-04 12129.1159
|
|
8 -154.187585 0.350E-03 0.262015 0.284E-02 0.008633 0.419E-04 13402.1805
|
|
9 -154.187576 0.308E-03 0.262073 0.249E-02 0.008630 0.368E-04 14626.1731
|
|
10 -154.187172 0.526E-03 0.259345 0.376E-02 0.008572 0.724E-04 14872.2505
|
|
11 -154.187226 0.500E-03 0.259578 0.350E-02 0.008582 0.707E-04 15151.0993
|
|
12 -154.187275 0.458E-03 0.259964 0.321E-02 0.008589 0.648E-04 15895.4244
|
|
13 -154.187049 0.480E-03 0.258527 0.329E-02 0.008553 0.701E-04 16184.9491
|
|
14 -154.186969 0.451E-03 0.258039 0.308E-02 0.008539 0.663E-04 17071.1813
|
|
15 -154.186975 0.428E-03 0.258191 0.290E-02 0.008536 0.637E-04 17785.1181
|
|
16 -154.186972 0.400E-03 0.258213 0.271E-02 0.008536 0.595E-04 17843.7488
|
|
17 -154.186895 0.383E-03 0.257955 0.256E-02 0.008518 0.587E-04 18082.1127
|
|
18 -154.186946 0.364E-03 0.258073 0.240E-02 0.008533 0.576E-04 18866.8867
|
|
19 -154.186949 0.344E-03 0.258244 0.227E-02 0.008530 0.545E-04 19863.8126
|
|
20 -154.186977 0.327E-03 0.258322 0.215E-02 0.008538 0.523E-04 20838.3889
|
|
21 -154.187044 0.323E-03 0.258569 0.208E-02 0.008555 0.535E-04 20953.5739
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|
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|
|
203 -154.186790 0.122E-03 0.257532 0.743E-03 0.008495 0.212E-04 48790.0976
|
|
204 -154.186784 0.121E-03 0.257485 0.740E-03 0.008494 0.211E-04 48796.8967
|
|
205 -154.186778 0.121E-03 0.257457 0.737E-03 0.008493 0.210E-04 48829.6210
|
|
206 -154.186782 0.122E-03 0.257481 0.744E-03 0.008493 0.211E-04 48868.9226
|
|
207 -154.186776 0.121E-03 0.257455 0.741E-03 0.008492 0.211E-04 48991.5862
|
|
208 -154.186773 0.121E-03 0.257421 0.738E-03 0.008492 0.210E-04 49020.9800
|
|
209 -154.186771 0.120E-03 0.257416 0.735E-03 0.008492 0.209E-04 49022.3347
|
|
210 -154.186764 0.120E-03 0.257369 0.733E-03 0.008490 0.208E-04 49061.1107
|
|
212 -154.186771 0.119E-03 0.257409 0.727E-03 0.008492 0.206E-04 49100.1915
|
|
213 -154.186783 0.119E-03 0.257467 0.726E-03 0.008494 0.206E-04 49177.7875
|
|
214 -154.186780 0.118E-03 0.257459 0.722E-03 0.008493 0.206E-04 49226.2295
|
|
215 -154.186781 0.118E-03 0.257444 0.719E-03 0.008494 0.205E-04 49341.3688
|
|
216 -154.186806 0.120E-03 0.257574 0.727E-03 0.008499 0.209E-04 49449.3511
|
|
217 -154.186790 0.120E-03 0.257477 0.731E-03 0.008496 0.210E-04 49505.0567
|
|
218 -154.186807 0.119E-03 0.257591 0.721E-03 0.008499 0.207E-04 49649.2367
|
|
219 -154.186815 0.118E-03 0.257649 0.720E-03 0.008500 0.206E-04 49657.5777
|
|
220 -154.186823 0.118E-03 0.257704 0.719E-03 0.008501 0.206E-04 49716.5197
|
|
221 -154.186826 0.118E-03 0.257732 0.716E-03 0.008501 0.205E-04 49805.1088
|
|
222 -154.186820 0.117E-03 0.257705 0.714E-03 0.008500 0.204E-04 49841.2554
|
|
224 -154.186810 0.117E-03 0.257641 0.709E-03 0.008498 0.203E-04 49963.2891
|
|
225 -154.186815 0.116E-03 0.257669 0.706E-03 0.008499 0.202E-04 49968.6661
|
|
226 -154.186811 0.116E-03 0.257649 0.703E-03 0.008499 0.201E-04 50050.2104
|
|
227 -154.186808 0.115E-03 0.257618 0.701E-03 0.008498 0.201E-04 50111.9115
|
|
228 -154.186804 0.115E-03 0.257602 0.698E-03 0.008497 0.200E-04 50229.6379
|
|
229 -154.186814 0.115E-03 0.257664 0.698E-03 0.008499 0.200E-04 50347.6217
|
|
230 -154.186820 0.113E-03 0.257696 0.690E-03 0.008500 0.198E-04 50391.8954
|
|
231 -154.186824 0.113E-03 0.257721 0.687E-03 0.008501 0.197E-04 50498.6289
|
|
232 -154.186832 0.113E-03 0.257767 0.686E-03 0.008502 0.197E-04 50620.4744
|
|
234 -154.186818 0.112E-03 0.257695 0.682E-03 0.008500 0.196E-04 50702.9211
|
|
235 -154.186813 0.112E-03 0.257680 0.679E-03 0.008498 0.195E-04 50737.6343
|
|
236 -154.186806 0.112E-03 0.257642 0.677E-03 0.008497 0.195E-04 50776.5883
|
|
237 -154.186794 0.112E-03 0.257571 0.678E-03 0.008495 0.195E-04 50786.4920
|
|
238 -154.186786 0.112E-03 0.257521 0.677E-03 0.008493 0.195E-04 50792.5628
|
|
239 -154.186782 0.111E-03 0.257509 0.674E-03 0.008493 0.195E-04 50830.9578
|
|
240 -154.186775 0.111E-03 0.257469 0.677E-03 0.008491 0.193E-04 50854.8327
|
|
241 -154.186772 0.111E-03 0.257448 0.674E-03 0.008491 0.192E-04 50895.1472
|
|
242 -154.186762 0.111E-03 0.257395 0.674E-03 0.008489 0.192E-04 50932.2735
|
|
243 -154.186763 0.110E-03 0.257404 0.671E-03 0.008489 0.192E-04 50935.0227
|
|
244 -154.186763 0.110E-03 0.257400 0.668E-03 0.008490 0.191E-04 51069.5293
|
|
245 -154.186771 0.109E-03 0.257430 0.666E-03 0.008491 0.191E-04 51123.8122
|
|
247 -154.186768 0.109E-03 0.257414 0.661E-03 0.008491 0.189E-04 51165.3700
|
|
248 -154.186773 0.108E-03 0.257448 0.659E-03 0.008492 0.189E-04 51285.9775
|
|
249 -154.186767 0.108E-03 0.257423 0.657E-03 0.008490 0.189E-04 51292.9168
|
|
250 -154.186768 0.108E-03 0.257432 0.654E-03 0.008490 0.188E-04 51353.3943
|
|
251 -154.186757 0.108E-03 0.257363 0.655E-03 0.008488 0.188E-04 51469.6767
|
|
252 -154.186758 0.107E-03 0.257379 0.653E-03 0.008488 0.187E-04 51482.5939
|
|
253 -154.186754 0.107E-03 0.257350 0.651E-03 0.008488 0.186E-04 51544.3684
|
|
254 -154.186749 0.107E-03 0.257339 0.648E-03 0.008486 0.186E-04 51558.5849
|
|
255 -154.186745 0.106E-03 0.257321 0.646E-03 0.008485 0.186E-04 51660.9252
|
|
256 -154.186749 0.105E-03 0.257343 0.640E-03 0.008486 0.183E-04 51698.1064
|
|
257 -154.186756 0.105E-03 0.257387 0.639E-03 0.008488 0.183E-04 51811.7389
|
|
258 -154.186760 0.105E-03 0.257414 0.637E-03 0.008488 0.183E-04 51928.6824
|
|
259 -154.186752 0.104E-03 0.257367 0.636E-03 0.008487 0.182E-04 52005.1791
|
|
260 -154.186757 0.104E-03 0.257396 0.634E-03 0.008487 0.182E-04 52095.5479
|
|
261 -154.186750 0.104E-03 0.257359 0.633E-03 0.008486 0.181E-04 52118.0341
|
|
263 -154.186740 0.103E-03 0.257303 0.630E-03 0.008484 0.181E-04 52233.2259
|
|
264 -154.186733 0.103E-03 0.257254 0.629E-03 0.008483 0.180E-04 52350.2598
|
|
265 -154.186740 0.103E-03 0.257291 0.628E-03 0.008484 0.180E-04 52386.7528
|
|
266 -154.186740 0.103E-03 0.257293 0.625E-03 0.008484 0.179E-04 52501.3926
|
|
267 -154.186731 0.102E-03 0.257223 0.617E-03 0.008483 0.178E-04 52552.4450
|
|
268 -154.186742 0.102E-03 0.257277 0.617E-03 0.008486 0.179E-04 52582.1977
|
|
269 -154.186744 0.102E-03 0.257281 0.615E-03 0.008486 0.178E-04 52616.8835
|
|
270 -154.186741 0.101E-03 0.257257 0.613E-03 0.008486 0.178E-04 52699.5778
|
|
271 -154.186768 0.104E-03 0.257406 0.629E-03 0.008491 0.184E-04 52774.4588
|
|
272 -154.186773 0.104E-03 0.257437 0.627E-03 0.008492 0.183E-04 52888.5921
|
|
274 -154.186782 0.104E-03 0.257491 0.625E-03 0.008493 0.183E-04 52893.7717
|
|
275 -154.186777 0.104E-03 0.257474 0.623E-03 0.008492 0.183E-04 52980.7317
|
|
276 -154.186780 0.103E-03 0.257491 0.621E-03 0.008493 0.182E-04 53046.2148
|
|
277 -154.186780 0.103E-03 0.257494 0.619E-03 0.008492 0.182E-04 53122.4523
|
|
278 -154.186782 0.103E-03 0.257504 0.617E-03 0.008493 0.181E-04 53136.9490
|
|
279 -154.186783 0.102E-03 0.257511 0.614E-03 0.008493 0.180E-04 53169.1620
|
|
280 -154.186777 0.102E-03 0.257473 0.613E-03 0.008492 0.180E-04 53203.1067
|
|
281 -154.186784 0.101E-03 0.257508 0.609E-03 0.008493 0.179E-04 53276.6583
|
|
282 -154.186782 0.101E-03 0.257512 0.607E-03 0.008492 0.178E-04 53280.0717
|
|
283 -154.186785 0.101E-03 0.257522 0.605E-03 0.008493 0.178E-04 53288.7544
|
|
284 -154.186787 0.100E-03 0.257531 0.603E-03 0.008494 0.177E-04 53402.3542
|
|
285 -154.186785 0.100E-03 0.257524 0.601E-03 0.008493 0.176E-04 53432.6964
|
|
286 -154.186780 0.999E-04 0.257502 0.599E-03 0.008492 0.176E-04 53441.2137
|
|
287 -154.186773 0.998E-04 0.257457 0.599E-03 0.008491 0.176E-04 53511.1288
|
|
288 -154.186759 0.100E-03 0.257373 0.602E-03 0.008489 0.177E-04 53563.9727
|
|
289 -154.186749 0.101E-03 0.257317 0.603E-03 0.008487 0.177E-04 53591.2672
|
|
290 -154.186755 0.100E-03 0.257347 0.602E-03 0.008488 0.177E-04 53671.0427
|
|
291 -154.186753 0.100E-03 0.257324 0.600E-03 0.008488 0.176E-04 53678.5417
|
|
292 -154.186742 0.100E-03 0.257255 0.602E-03 0.008486 0.176E-04 53741.5987
|
|
293 -154.186734 0.100E-03 0.257207 0.602E-03 0.008485 0.176E-04 53837.2667
|
|
294 -154.186737 0.999E-04 0.257223 0.600E-03 0.008485 0.176E-04 53939.2218
|
|
296 -154.186747 0.997E-04 0.257272 0.598E-03 0.008488 0.176E-04 53980.9290
|
|
297 -154.186745 0.993E-04 0.257259 0.596E-03 0.008487 0.175E-04 54059.8006
|
|
298 -154.186737 0.994E-04 0.257204 0.596E-03 0.008486 0.175E-04 54099.5451
|
|
299 -154.186739 0.991E-04 0.257212 0.594E-03 0.008487 0.174E-04 54158.5152
|
|
300 -154.186735 0.988E-04 0.257191 0.593E-03 0.008486 0.174E-04 54177.7632
|
|
301 -154.186743 0.988E-04 0.257233 0.592E-03 0.008487 0.174E-04 54192.5017
|
|
302 -154.186740 0.986E-04 0.257225 0.590E-03 0.008487 0.174E-04 54256.6701
|
|
303 -154.186734 0.984E-04 0.257193 0.589E-03 0.008486 0.174E-04 54270.2293
|
|
304 -154.186730 0.982E-04 0.257167 0.588E-03 0.008485 0.173E-04 54295.5932
|
|
305 -154.186724 0.981E-04 0.257133 0.587E-03 0.008484 0.173E-04 54334.7337
|
|
306 -154.186721 0.978E-04 0.257123 0.585E-03 0.008483 0.173E-04 54427.7692
|
|
307 -154.186725 0.976E-04 0.257147 0.584E-03 0.008484 0.172E-04 54534.7258
|
|
308 -154.186725 0.973E-04 0.257147 0.582E-03 0.008484 0.172E-04 54584.2821
|
|
309 -154.186724 0.970E-04 0.257151 0.580E-03 0.008483 0.171E-04 54605.0821
|
|
310 -154.186729 0.968E-04 0.257188 0.579E-03 0.008484 0.171E-04 54700.7358
|
|
311 -154.186723 0.967E-04 0.257150 0.579E-03 0.008483 0.171E-04 54766.7330
|
|
312 -154.186729 0.965E-04 0.257182 0.578E-03 0.008484 0.170E-04 54837.5849
|
|
313 -154.186733 0.960E-04 0.257220 0.573E-03 0.008484 0.170E-04 54876.2466
|
|
314 -154.186729 0.958E-04 0.257202 0.572E-03 0.008484 0.169E-04 54914.7793
|
|
316 -154.186723 0.953E-04 0.257172 0.568E-03 0.008483 0.169E-04 54991.2687
|
|
317 -154.186718 0.951E-04 0.257129 0.568E-03 0.008482 0.168E-04 55083.9057
|
|
318 -154.186720 0.948E-04 0.257138 0.567E-03 0.008482 0.168E-04 55110.0518
|
|
319 -154.186718 0.945E-04 0.257125 0.565E-03 0.008482 0.167E-04 55117.6870
|
|
320 -154.186729 0.949E-04 0.257191 0.567E-03 0.008484 0.168E-04 55225.2237
|
|
322 -154.186729 0.945E-04 0.257194 0.564E-03 0.008484 0.167E-04 55323.6339
|
|
323 -154.186723 0.944E-04 0.257157 0.564E-03 0.008483 0.167E-04 55341.0751
|
|
324 -154.186722 0.941E-04 0.257166 0.562E-03 0.008483 0.166E-04 55344.7637
|
|
325 -154.186731 0.942E-04 0.257216 0.563E-03 0.008484 0.167E-04 55400.6545
|
|
326 -154.186732 0.939E-04 0.257225 0.561E-03 0.008484 0.166E-04 55417.7961
|
|
327 -154.186735 0.937E-04 0.257240 0.560E-03 0.008485 0.166E-04 55423.2859
|
|
328 -154.186730 0.936E-04 0.257207 0.559E-03 0.008484 0.165E-04 55534.8073
|
|
329 -154.186727 0.933E-04 0.257193 0.557E-03 0.008483 0.165E-04 55617.1488
|
|
330 -154.186724 0.931E-04 0.257187 0.556E-03 0.008483 0.165E-04 55661.0216
|
|
331 -154.186714 0.933E-04 0.257131 0.557E-03 0.008481 0.165E-04 55743.3055
|
|
332 -154.186715 0.925E-04 0.257118 0.552E-03 0.008481 0.164E-04 55760.9288
|
|
333 -154.186711 0.923E-04 0.257093 0.550E-03 0.008481 0.163E-04 55799.5327
|
|
335 -154.186705 0.919E-04 0.257052 0.548E-03 0.008480 0.162E-04 55818.7582
|
|
336 -154.186705 0.916E-04 0.257049 0.547E-03 0.008480 0.162E-04 55839.9218
|
|
337 -154.186705 0.914E-04 0.257046 0.545E-03 0.008480 0.162E-04 55855.2663
|
|
338 -154.186707 0.911E-04 0.257067 0.544E-03 0.008480 0.161E-04 55877.7009
|
|
339 -154.186702 0.910E-04 0.257039 0.543E-03 0.008479 0.161E-04 55891.8211
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
8.705525655979941E-003 3.033363747395783E-007
|
|
3.033363747395783E-007 8.479018707315876E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 13.905743 GB ] [ VIRT MEM : 22.199955 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 185988.547160 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 9692874
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.013079
|
|
|
|
.. >>>>> [ RES MEM : 13.892815 GB ] [ VIRT MEM : 22.186275 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 185988.952971 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 9692874
|
|
* pt2_n_tasks_max 384
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.013079
|
|
* Correlation ratio 0.9229726482173940
|
|
|
|
Summary at N_det = 11271779
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.14799013 -154.14114536
|
|
# Excit. (au) 0.00000000 0.00684477
|
|
# Excit. (eV) 0.00000000 0.18625581
|
|
# PT2 -0.04618244 0.00009235 -0.04555665 0.00009098
|
|
# rPT2 -0.04578387 0.00009155 -0.04517362 0.00009022
|
|
#
|
|
# E+PT2 -154.19417257 0.00009235 -154.18670201 0.00009098
|
|
# E+rPT2 -154.19377400 0.00009155 -154.18631898 0.00009022
|
|
# Excit. (au) 0.00000000 0.00013060 0.00747056 0.00012964
|
|
# Excit. (eV) 0.00000000 0.00355380 0.20328439 0.00352761
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 11271779
|
|
N_states = 2
|
|
N_cfg = 548538
|
|
|
|
* State 1
|
|
< S^2 > = 6.562995824460860E-011
|
|
E = -154.147990132594
|
|
Variance = 0.258350141212923 +/- 5.567979206214131E-004
|
|
PT norm = 9.330340645431945E-002 +/- 8.654224116621292E-005
|
|
PT2 = -4.618243769010578E-002 +/- 9.234781047830891E-005
|
|
rPT2 = -4.578386507803898E-002 +/- 9.155081253099452E-005
|
|
E+PT2 = -154.194172570284 +/- 9.234781047830891E-005
|
|
E+rPT2 = -154.193773997672 +/- 9.155081253099452E-005
|
|
|
|
* State 2
|
|
< S^2 > = 2.00000000741845
|
|
E = -154.141145360280
|
|
Variance = 0.257038546300765 +/- 5.429834231757370E-004
|
|
PT norm = 9.208158723282237E-002 +/- 8.733766120810783E-005
|
|
PT2 = -4.555664922353202E-002 +/- 9.098188045490846E-005
|
|
rPT2 = -4.517362124392756E-002 +/- 9.021692942261750E-005
|
|
E+PT2 = -154.186702009503 +/- 9.098188045490846E-005
|
|
E+rPT2 = -154.186318981524 +/- 9.021692942261750E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 6.844772314082093E-003 0.186255814357931
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 7.470560780656395E-003 0.203284392535441
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 7.455016148204742E-003 0.202861401376155
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.230320309858
|
|
Vee = 149.378103801944
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.254406815031
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.154489910130
|
|
Vee = 149.345004344140
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.218520645420
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0518 -154.20007421
|
|
-0.0576 -154.20064110
|
|
-0.0642 -154.20005267
|
|
-0.0717 -154.19998309
|
|
-0.0719 -154.20770827
|
|
-0.0793 -154.21172557
|
|
-0.0929 -154.21128665
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0502 -154.19363866 0.00643555 0.17512043
|
|
-0.0552 -154.19387167 0.00676943 0.18420551
|
|
-0.0605 -154.19245282 0.00759984 0.20680235
|
|
-0.0654 -154.19290312 0.00707997 0.19265591
|
|
-0.0824 -154.18407732 0.02363095 0.64303125
|
|
-0.0929 -154.19171015 0.02001542 0.54464740
|
|
-0.1021 -154.19985219 0.01143446 0.31114771
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 957935
|
|
* Number of unique beta determinants 957935
|
|
|
|
.. >>>>> [ RES MEM : 19.842628 GB ] [ VIRT MEM : 28.391270 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 189885.296777 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 23868340
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 136.5625019669533
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.9075474868 2.007557 0.129E+00 -153.7023249451 0.221348 0.105E+02
|
|
1 -154.1219337705 1.993937 0.746E-02 -154.0530163838 0.109316 0.411E-01
|
|
2 -154.1437347890 1.997662 0.101E-02 -154.1397884779 0.008916 0.374E-02
|
|
3 -154.1522553636 0.001135 0.744E-03 -154.1465961193 1.999888 0.171E-03
|
|
4 -154.1544473309 0.000181 0.122E-03 -154.1470352115 1.999993 0.324E-04
|
|
5 -154.1547851042 0.000033 0.201E-04 -154.1471166833 1.999999 0.540E-05
|
|
6 -154.1548391445 0.000006 0.352E-05 -154.1471312135 2.000000 0.101E-05
|
|
7 -154.1548482608 0.000001 0.650E-06 -154.1471339175 2.000000 0.195E-06
|
|
8 -154.1548500077 0.000000 0.112E-06 -154.1471344387 2.000000 0.381E-07
|
|
9 -154.1548503191 0.000000 0.192E-07 -154.1471345409 2.000000 0.796E-08
|
|
10 -154.1548503742 0.000000 0.359E-08 -154.1471345624 2.000000 0.155E-08
|
|
11 -154.1548503843 0.000000 0.687E-09 -154.1471345669 2.000000 0.282E-09
|
|
12 -154.1548503863 0.000000 0.130E-09 -154.1471345677 2.000000 0.522E-10
|
|
13 -154.1548503867 0.000000 0.250E-10 -154.1471345679 2.000000 0.102E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 132.021725 GB ] [ VIRT MEM : 146.155640 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 249585.305902 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 19.453621 GB ] [ VIRT MEM : 29.318218 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 249596.559950 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1548503866638
|
|
* S^2 of state 1 0.1929047696743578E-10
|
|
* Energy of state 2 -154.1471345678884
|
|
* S^2 of state 2 2.000000070874386
|
|
* Saved determinants 23868340
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 19.454262 GB ] [ VIRT MEM : 29.318218 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 249892.289522 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 19473303
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.006926
|
|
|
|
.. >>>>> [ RES MEM : 20.108665 GB ] [ VIRT MEM : 28.646107 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 249904.495382 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 19473303
|
|
* pt2_n_tasks_max 384
|
|
* PT2 Energy denominator -154.1548503866638
|
|
* PT2 Energy denominator -154.1471345678884
|
|
|
|
.. >>>>> [ RES MEM : 26.689148 GB ] [ VIRT MEM : 35.494743 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 249921.696256 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 9922970
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 26.763092 GB ] [ VIRT MEM : 35.568966 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 249922.237822 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 9922970
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 10238701
|
|
* Number of fragmented tasks 8152
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 15.00067828558385
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.193822 0.106E-02 0.223422 0.713E-02 0.007179 0.170E-03 13425.3147
|
|
4 -154.193970 0.725E-03 0.224408 0.484E-02 0.007203 0.121E-03 16494.0705
|
|
5 -154.194061 0.540E-03 0.225360 0.370E-02 0.007206 0.886E-04 19244.9440
|
|
6 -154.194220 0.473E-03 0.225551 0.305E-02 0.007253 0.862E-04 22083.9407
|
|
7 -154.194494 0.448E-03 0.227309 0.298E-02 0.007294 0.751E-04 24115.0165
|
|
8 -154.194640 0.414E-03 0.228101 0.269E-02 0.007322 0.706E-04 26690.4649
|
|
9 -154.194642 0.373E-03 0.227736 0.241E-02 0.007334 0.667E-04 29191.2762
|
|
10 -154.194601 0.333E-03 0.227388 0.217E-02 0.007331 0.593E-04 29631.4511
|
|
11 -154.194757 0.338E-03 0.228206 0.212E-02 0.007358 0.603E-04 30270.5075
|
|
12 -154.194656 0.332E-03 0.227911 0.198E-02 0.007332 0.623E-04 31838.0223
|
|
13 -154.194739 0.308E-03 0.228303 0.182E-02 0.007349 0.582E-04 32466.7740
|
|
14 -154.194764 0.286E-03 0.228340 0.168E-02 0.007358 0.546E-04 34342.3294
|
|
15 -154.194893 0.297E-03 0.229064 0.173E-02 0.007383 0.565E-04 35950.2079
|
|
16 -154.195026 0.308E-03 0.230022 0.189E-02 0.007402 0.563E-04 36084.3250
|
|
17 -154.194973 0.294E-03 0.229694 0.181E-02 0.007394 0.534E-04 36559.8216
|
|
18 -154.194993 0.287E-03 0.229817 0.174E-02 0.007396 0.525E-04 37758.6570
|
|
19 -154.194959 0.274E-03 0.229512 0.168E-02 0.007393 0.497E-04 39655.7147
|
|
20 -154.194929 0.261E-03 0.229431 0.159E-02 0.007383 0.480E-04 41564.5824
|
|
21 -154.194883 0.248E-03 0.229039 0.154E-02 0.007379 0.448E-04 41813.7111
|
|
22 -154.194940 0.243E-03 0.229279 0.149E-02 0.007392 0.447E-04 42478.3229
|
|
23 -154.194945 0.232E-03 0.229274 0.142E-02 0.007395 0.428E-04 42851.6263
|
|
24 -154.194971 0.222E-03 0.229381 0.135E-02 0.007400 0.413E-04 43585.8630
|
|
25 -154.194929 0.217E-03 0.229233 0.131E-02 0.007390 0.410E-04 44032.5705
|
|
26 -154.194894 0.212E-03 0.228962 0.128E-02 0.007386 0.395E-04 44354.4939
|
|
27 -154.194814 0.219E-03 0.228365 0.137E-02 0.007376 0.393E-04 46102.2488
|
|
28 -154.194761 0.218E-03 0.228040 0.136E-02 0.007367 0.389E-04 47796.9293
|
|
29 -154.194690 0.222E-03 0.227598 0.139E-02 0.007355 0.394E-04 49206.6411
|
|
30 -154.194645 0.218E-03 0.227374 0.136E-02 0.007346 0.385E-04 50764.4405
|
|
31 -154.194701 0.218E-03 0.227720 0.136E-02 0.007355 0.384E-04 51181.5964
|
|
32 -154.194743 0.215E-03 0.227945 0.134E-02 0.007363 0.380E-04 52613.9356
|
|
33 -154.194818 0.218E-03 0.228353 0.135E-02 0.007377 0.387E-04 53169.3573
|
|
34 -154.194825 0.212E-03 0.228417 0.131E-02 0.007378 0.375E-04 54734.0659
|
|
35 -154.194859 0.209E-03 0.228583 0.128E-02 0.007385 0.372E-04 55209.8348
|
|
36 -154.194847 0.203E-03 0.228486 0.125E-02 0.007384 0.362E-04 55773.7849
|
|
37 -154.194975 0.236E-03 0.229322 0.148E-02 0.007404 0.407E-04 56182.1106
|
|
38 -154.194942 0.236E-03 0.229057 0.148E-02 0.007401 0.405E-04 56401.6318
|
|
39 -154.194933 0.230E-03 0.229010 0.144E-02 0.007398 0.395E-04 57071.9276
|
|
40 -154.194920 0.225E-03 0.228972 0.141E-02 0.007395 0.386E-04 57586.4182
|
|
41 -154.194911 0.217E-03 0.228973 0.137E-02 0.007392 0.371E-04 58813.9649
|
|
42 -154.194913 0.212E-03 0.229040 0.133E-02 0.007391 0.362E-04 59848.4693
|
|
43 -154.194992 0.222E-03 0.229510 0.139E-02 0.007404 0.378E-04 61162.6885
|
|
44 -154.195029 0.220E-03 0.229760 0.138E-02 0.007410 0.373E-04 61410.2099
|
|
45 -154.195122 0.224E-03 0.230269 0.141E-02 0.007428 0.382E-04 61860.5843
|
|
46 -154.195130 0.220E-03 0.230352 0.138E-02 0.007428 0.374E-04 62022.4608
|
|
47 -154.195109 0.216E-03 0.230242 0.135E-02 0.007424 0.368E-04 63342.7601
|
|
48 -154.195106 0.212E-03 0.230228 0.133E-02 0.007424 0.361E-04 63720.1623
|
|
49 -154.195104 0.207E-03 0.230224 0.130E-02 0.007423 0.354E-04 64198.5815
|
|
50 -154.195168 0.211E-03 0.230644 0.132E-02 0.007433 0.359E-04 64849.5241
|
|
51 -154.195124 0.212E-03 0.230347 0.133E-02 0.007427 0.357E-04 65269.1347
|
|
52 -154.195176 0.214E-03 0.230667 0.134E-02 0.007435 0.360E-04 65774.2091
|
|
53 -154.195144 0.212E-03 0.230424 0.134E-02 0.007431 0.356E-04 66025.6720
|
|
54 -154.195094 0.212E-03 0.230120 0.134E-02 0.007422 0.355E-04 66506.9931
|
|
55 -154.195049 0.212E-03 0.229923 0.133E-02 0.007413 0.361E-04 66921.2469
|
|
56 -154.195080 0.211E-03 0.230044 0.131E-02 0.007420 0.361E-04 67145.6084
|
|
57 -154.195097 0.208E-03 0.230073 0.129E-02 0.007425 0.358E-04 67301.4858
|
|
58 -154.195014 0.215E-03 0.229615 0.132E-02 0.007409 0.372E-04 67822.5629
|
|
59 -154.195011 0.211E-03 0.229615 0.129E-02 0.007408 0.365E-04 67940.7465
|
|
60 -154.194992 0.209E-03 0.229515 0.128E-02 0.007405 0.361E-04 68257.1412
|
|
61 -154.194948 0.210E-03 0.229312 0.127E-02 0.007395 0.367E-04 68592.6309
|
|
62 -154.194981 0.209E-03 0.229498 0.127E-02 0.007401 0.366E-04 68978.2995
|
|
63 -154.195001 0.207E-03 0.229583 0.125E-02 0.007405 0.363E-04 69544.1822
|
|
64 -154.195033 0.207E-03 0.229734 0.124E-02 0.007412 0.365E-04 69677.3267
|
|
65 -154.195012 0.205E-03 0.229563 0.124E-02 0.007409 0.360E-04 69861.6020
|
|
66 -154.195010 0.202E-03 0.229575 0.122E-02 0.007408 0.355E-04 69992.4919
|
|
67 -154.194925 0.206E-03 0.229106 0.124E-02 0.007392 0.358E-04 70282.3134
|
|
68 -154.194893 0.205E-03 0.228956 0.123E-02 0.007386 0.359E-04 70653.6280
|
|
69 -154.194895 0.202E-03 0.228999 0.122E-02 0.007385 0.354E-04 71098.5970
|
|
70 -154.194867 0.201E-03 0.228852 0.121E-02 0.007380 0.353E-04 71256.6155
|
|
71 -154.194876 0.199E-03 0.228899 0.119E-02 0.007382 0.348E-04 71756.5139
|
|
72 -154.194865 0.199E-03 0.228823 0.120E-02 0.007380 0.348E-04 71937.8403
|
|
73 -154.194861 0.196E-03 0.228789 0.118E-02 0.007380 0.343E-04 72026.3347
|
|
74 -154.194903 0.198E-03 0.228999 0.118E-02 0.007388 0.348E-04 72567.4183
|
|
75 -154.194902 0.195E-03 0.229021 0.117E-02 0.007387 0.343E-04 72722.7161
|
|
76 -154.194933 0.195E-03 0.229153 0.116E-02 0.007394 0.346E-04 72882.2289
|
|
77 -154.194892 0.194E-03 0.228937 0.116E-02 0.007386 0.343E-04 73352.8256
|
|
78 -154.194886 0.192E-03 0.228883 0.115E-02 0.007385 0.339E-04 73748.1487
|
|
79 -154.194922 0.193E-03 0.229064 0.115E-02 0.007393 0.343E-04 73786.6409
|
|
80 -154.194910 0.191E-03 0.228970 0.113E-02 0.007391 0.339E-04 74303.1682
|
|
81 -154.194961 0.195E-03 0.229303 0.117E-02 0.007399 0.345E-04 74382.4185
|
|
82 -154.194963 0.193E-03 0.229360 0.116E-02 0.007398 0.341E-04 74694.0404
|
|
83 -154.194961 0.191E-03 0.229319 0.114E-02 0.007398 0.337E-04 74704.5207
|
|
84 -154.194973 0.189E-03 0.229445 0.113E-02 0.007399 0.333E-04 75092.7285
|
|
85 -154.195009 0.190E-03 0.229653 0.114E-02 0.007406 0.336E-04 75270.4829
|
|
86 -154.195004 0.188E-03 0.229666 0.112E-02 0.007404 0.332E-04 75644.6561
|
|
87 -154.195005 0.186E-03 0.229679 0.111E-02 0.007404 0.329E-04 76027.1316
|
|
88 -154.194987 0.184E-03 0.229576 0.110E-02 0.007400 0.327E-04 76048.2369
|
|
89 -154.194984 0.181E-03 0.229536 0.108E-02 0.007400 0.322E-04 76299.8069
|
|
90 -154.194970 0.180E-03 0.229468 0.107E-02 0.007397 0.319E-04 76344.4339
|
|
91 -154.194956 0.178E-03 0.229375 0.107E-02 0.007395 0.317E-04 76843.9641
|
|
92 -154.194965 0.177E-03 0.229446 0.106E-02 0.007396 0.313E-04 77120.5069
|
|
93 -154.194967 0.175E-03 0.229467 0.104E-02 0.007396 0.310E-04 77377.0219
|
|
94 -154.194962 0.173E-03 0.229479 0.103E-02 0.007394 0.307E-04 77437.4670
|
|
95 -154.194974 0.173E-03 0.229539 0.104E-02 0.007397 0.306E-04 77544.1532
|
|
96 -154.195002 0.174E-03 0.229713 0.105E-02 0.007402 0.307E-04 77772.0401
|
|
97 -154.195026 0.174E-03 0.229811 0.104E-02 0.007407 0.308E-04 78111.5082
|
|
98 -154.195027 0.172E-03 0.229829 0.103E-02 0.007407 0.305E-04 78266.1403
|
|
100 -154.195034 0.169E-03 0.229869 0.101E-02 0.007408 0.299E-04 78510.2248
|
|
101 -154.194974 0.175E-03 0.229545 0.104E-02 0.007397 0.310E-04 78668.7276
|
|
103 -154.194977 0.172E-03 0.229545 0.103E-02 0.007397 0.306E-04 79064.8699
|
|
104 -154.194980 0.171E-03 0.229565 0.102E-02 0.007398 0.303E-04 79539.6812
|
|
105 -154.194982 0.169E-03 0.229574 0.101E-02 0.007399 0.300E-04 79941.1405
|
|
106 -154.194941 0.170E-03 0.229316 0.101E-02 0.007392 0.302E-04 79967.4458
|
|
107 -154.194954 0.169E-03 0.229376 0.101E-02 0.007395 0.300E-04 80100.4355
|
|
109 -154.194988 0.168E-03 0.229598 0.101E-02 0.007400 0.298E-04 80216.0699
|
|
110 -154.194980 0.167E-03 0.229564 0.997E-03 0.007398 0.296E-04 80459.4987
|
|
111 -154.194988 0.166E-03 0.229603 0.989E-03 0.007400 0.293E-04 80825.8450
|
|
112 -154.194988 0.164E-03 0.229597 0.980E-03 0.007401 0.290E-04 80910.2879
|
|
113 -154.194998 0.163E-03 0.229652 0.973E-03 0.007402 0.288E-04 81193.9785
|
|
114 -154.195027 0.164E-03 0.229852 0.985E-03 0.007407 0.290E-04 81557.4675
|
|
115 -154.195001 0.166E-03 0.229713 0.991E-03 0.007402 0.292E-04 81726.0201
|
|
116 -154.194975 0.166E-03 0.229588 0.990E-03 0.007397 0.295E-04 81755.1570
|
|
117 -154.194962 0.165E-03 0.229517 0.984E-03 0.007394 0.293E-04 81795.6331
|
|
118 -154.194963 0.164E-03 0.229525 0.976E-03 0.007394 0.291E-04 81971.7781
|
|
119 -154.194955 0.163E-03 0.229499 0.968E-03 0.007393 0.289E-04 82040.2633
|
|
120 -154.194954 0.161E-03 0.229499 0.960E-03 0.007392 0.286E-04 82450.7301
|
|
121 -154.194971 0.161E-03 0.229575 0.955E-03 0.007396 0.286E-04 82472.3879
|
|
122 -154.194955 0.159E-03 0.229484 0.946E-03 0.007393 0.283E-04 82684.9649
|
|
123 -154.194936 0.159E-03 0.229343 0.949E-03 0.007390 0.282E-04 83168.1375
|
|
124 -154.194925 0.158E-03 0.229283 0.943E-03 0.007388 0.280E-04 83607.1926
|
|
125 -154.194935 0.158E-03 0.229322 0.943E-03 0.007391 0.280E-04 83981.4019
|
|
126 -154.194949 0.157E-03 0.229414 0.940E-03 0.007393 0.279E-04 84397.1599
|
|
127 -154.194948 0.156E-03 0.229412 0.932E-03 0.007393 0.276E-04 84447.6899
|
|
128 -154.194934 0.156E-03 0.229322 0.929E-03 0.007390 0.275E-04 84795.1618
|
|
129 -154.194929 0.154E-03 0.229282 0.923E-03 0.007390 0.273E-04 84843.4244
|
|
130 -154.194906 0.150E-03 0.229165 0.904E-03 0.007385 0.265E-04 84857.7999
|
|
131 -154.194885 0.151E-03 0.229021 0.909E-03 0.007383 0.264E-04 85156.8372
|
|
132 -154.194894 0.150E-03 0.229046 0.902E-03 0.007385 0.263E-04 85196.1267
|
|
133 -154.194927 0.152E-03 0.229227 0.914E-03 0.007391 0.268E-04 85237.4957
|
|
134 -154.194924 0.151E-03 0.229204 0.907E-03 0.007390 0.266E-04 85500.6250
|
|
135 -154.194914 0.150E-03 0.229149 0.902E-03 0.007388 0.265E-04 85645.8787
|
|
136 -154.194899 0.151E-03 0.229034 0.905E-03 0.007386 0.265E-04 85888.0794
|
|
137 -154.194903 0.150E-03 0.229067 0.899E-03 0.007387 0.263E-04 86352.5826
|
|
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326 -154.194986 0.999E-04 0.229649 0.611E-03 0.007397 0.172E-04 **********
|
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327 -154.194987 0.998E-04 0.229651 0.609E-03 0.007398 0.172E-04 **********
|
|
328 -154.194981 0.996E-04 0.229618 0.608E-03 0.007397 0.171E-04 **********
|
|
329 -154.194976 0.995E-04 0.229580 0.607E-03 0.007396 0.171E-04 **********
|
|
330 -154.194972 0.992E-04 0.229566 0.606E-03 0.007395 0.171E-04 **********
|
|
331 -154.194969 0.990E-04 0.229549 0.604E-03 0.007394 0.170E-04 **********
|
|
333 -154.194961 0.988E-04 0.229497 0.603E-03 0.007393 0.170E-04 **********
|
|
334 -154.194964 0.986E-04 0.229503 0.601E-03 0.007394 0.170E-04 **********
|
|
335 -154.194963 0.983E-04 0.229492 0.599E-03 0.007394 0.169E-04 **********
|
|
336 -154.194956 0.983E-04 0.229443 0.600E-03 0.007393 0.169E-04 **********
|
|
337 -154.194950 0.982E-04 0.229400 0.599E-03 0.007392 0.169E-04 **********
|
|
339 -154.194965 0.983E-04 0.229487 0.600E-03 0.007395 0.169E-04 **********
|
|
340 -154.194968 0.980E-04 0.229507 0.598E-03 0.007395 0.168E-04 **********
|
|
341 -154.194967 0.978E-04 0.229497 0.596E-03 0.007395 0.168E-04 **********
|
|
342 -154.194973 0.976E-04 0.229532 0.596E-03 0.007396 0.168E-04 **********
|
|
343 -154.194984 0.981E-04 0.229603 0.598E-03 0.007398 0.168E-04 **********
|
|
344 -154.194980 0.979E-04 0.229576 0.597E-03 0.007397 0.168E-04 **********
|
|
345 -154.194974 0.978E-04 0.229545 0.596E-03 0.007396 0.168E-04 **********
|
|
346 -154.194973 0.975E-04 0.229541 0.595E-03 0.007396 0.168E-04 **********
|
|
347 -154.194968 0.974E-04 0.229513 0.594E-03 0.007395 0.168E-04 **********
|
|
348 -154.194962 0.973E-04 0.229472 0.593E-03 0.007394 0.167E-04 **********
|
|
349 -154.194972 0.970E-04 0.229545 0.591E-03 0.007395 0.167E-04 **********
|
|
350 -154.194969 0.967E-04 0.229534 0.590E-03 0.007395 0.166E-04 **********
|
|
351 -154.194964 0.966E-04 0.229513 0.588E-03 0.007394 0.166E-04 **********
|
|
352 -154.194961 0.964E-04 0.229497 0.587E-03 0.007393 0.166E-04 **********
|
|
353 -154.194963 0.961E-04 0.229507 0.585E-03 0.007393 0.166E-04 **********
|
|
354 -154.194960 0.959E-04 0.229487 0.584E-03 0.007393 0.165E-04 **********
|
|
355 -154.194952 0.959E-04 0.229442 0.584E-03 0.007392 0.165E-04 **********
|
|
356 -154.194964 0.963E-04 0.229500 0.585E-03 0.007394 0.166E-04 **********
|
|
357 -154.194967 0.961E-04 0.229516 0.584E-03 0.007394 0.166E-04 **********
|
|
358 -154.194976 0.963E-04 0.229573 0.585E-03 0.007396 0.166E-04 **********
|
|
359 -154.194979 0.961E-04 0.229589 0.584E-03 0.007397 0.166E-04 **********
|
|
360 -154.194975 0.959E-04 0.229575 0.582E-03 0.007396 0.165E-04 **********
|
|
361 -154.194979 0.957E-04 0.229593 0.581E-03 0.007397 0.165E-04 **********
|
|
362 -154.194974 0.956E-04 0.229559 0.580E-03 0.007396 0.165E-04 **********
|
|
363 -154.194980 0.955E-04 0.229593 0.580E-03 0.007397 0.165E-04 **********
|
|
364 -154.194972 0.955E-04 0.229541 0.580E-03 0.007396 0.165E-04 **********
|
|
365 -154.194969 0.953E-04 0.229520 0.579E-03 0.007395 0.164E-04 **********
|
|
366 -154.194969 0.951E-04 0.229512 0.578E-03 0.007395 0.164E-04 **********
|
|
367 -154.194965 0.949E-04 0.229490 0.576E-03 0.007394 0.164E-04 **********
|
|
368 -154.194965 0.946E-04 0.229504 0.575E-03 0.007394 0.163E-04 **********
|
|
369 -154.194971 0.946E-04 0.229541 0.575E-03 0.007395 0.163E-04 **********
|
|
370 -154.194968 0.943E-04 0.229525 0.573E-03 0.007395 0.163E-04 **********
|
|
371 -154.194971 0.939E-04 0.229539 0.570E-03 0.007395 0.162E-04 **********
|
|
372 -154.194968 0.937E-04 0.229521 0.569E-03 0.007395 0.162E-04 **********
|
|
373 -154.194978 0.939E-04 0.229591 0.572E-03 0.007396 0.162E-04 **********
|
|
374 -154.194973 0.938E-04 0.229555 0.571E-03 0.007396 0.161E-04 **********
|
|
375 -154.194968 0.937E-04 0.229521 0.571E-03 0.007395 0.161E-04 **********
|
|
376 -154.194964 0.935E-04 0.229498 0.570E-03 0.007394 0.161E-04 **********
|
|
377 -154.194967 0.933E-04 0.229523 0.569E-03 0.007395 0.161E-04 **********
|
|
378 -154.194970 0.931E-04 0.229543 0.568E-03 0.007395 0.160E-04 **********
|
|
379 -154.194987 0.944E-04 0.229651 0.576E-03 0.007398 0.162E-04 **********
|
|
380 -154.194982 0.943E-04 0.229622 0.576E-03 0.007397 0.162E-04 **********
|
|
381 -154.194982 0.940E-04 0.229622 0.574E-03 0.007397 0.161E-04 **********
|
|
382 -154.194980 0.938E-04 0.229618 0.573E-03 0.007396 0.161E-04 **********
|
|
383 -154.194991 0.942E-04 0.229691 0.576E-03 0.007398 0.162E-04 **********
|
|
384 -154.194994 0.940E-04 0.229701 0.574E-03 0.007399 0.161E-04 **********
|
|
385 -154.194995 0.938E-04 0.229706 0.573E-03 0.007399 0.161E-04 **********
|
|
386 -154.194999 0.936E-04 0.229727 0.572E-03 0.007400 0.161E-04 **********
|
|
387 -154.194995 0.934E-04 0.229699 0.571E-03 0.007399 0.160E-04 **********
|
|
388 -154.194991 0.933E-04 0.229666 0.570E-03 0.007399 0.160E-04 **********
|
|
389 -154.194986 0.932E-04 0.229643 0.569E-03 0.007398 0.160E-04 **********
|
|
390 -154.194994 0.933E-04 0.229696 0.570E-03 0.007399 0.160E-04 **********
|
|
391 -154.194996 0.931E-04 0.229703 0.569E-03 0.007399 0.160E-04 **********
|
|
392 -154.194996 0.928E-04 0.229697 0.568E-03 0.007400 0.159E-04 **********
|
|
393 -154.194993 0.926E-04 0.229677 0.567E-03 0.007399 0.159E-04 **********
|
|
394 -154.194990 0.925E-04 0.229655 0.565E-03 0.007399 0.159E-04 **********
|
|
395 -154.194988 0.923E-04 0.229650 0.564E-03 0.007398 0.158E-04 **********
|
|
396 -154.194986 0.921E-04 0.229645 0.563E-03 0.007398 0.158E-04 **********
|
|
397 -154.194985 0.918E-04 0.229648 0.561E-03 0.007397 0.157E-04 **********
|
|
398 -154.194978 0.916E-04 0.229613 0.559E-03 0.007396 0.157E-04 **********
|
|
399 -154.194978 0.914E-04 0.229612 0.558E-03 0.007396 0.157E-04 **********
|
|
400 -154.194971 0.914E-04 0.229570 0.558E-03 0.007395 0.157E-04 **********
|
|
401 -154.194977 0.914E-04 0.229609 0.558E-03 0.007396 0.157E-04 **********
|
|
402 -154.194974 0.912E-04 0.229600 0.557E-03 0.007395 0.157E-04 **********
|
|
403 -154.194974 0.910E-04 0.229594 0.555E-03 0.007395 0.156E-04 **********
|
|
404 -154.194967 0.910E-04 0.229551 0.556E-03 0.007394 0.156E-04 **********
|
|
405 -154.194969 0.908E-04 0.229555 0.554E-03 0.007394 0.156E-04 **********
|
|
406 -154.194966 0.907E-04 0.229547 0.553E-03 0.007394 0.156E-04 **********
|
|
407 -154.194969 0.905E-04 0.229567 0.552E-03 0.007394 0.155E-04 **********
|
|
408 -154.194969 0.903E-04 0.229564 0.551E-03 0.007394 0.155E-04 **********
|
|
409 -154.194970 0.901E-04 0.229574 0.549E-03 0.007394 0.155E-04 **********
|
|
410 -154.194971 0.898E-04 0.229579 0.548E-03 0.007395 0.154E-04 **********
|
|
411 -154.194976 0.897E-04 0.229607 0.547E-03 0.007395 0.154E-04 **********
|
|
412 -154.194987 0.902E-04 0.229673 0.550E-03 0.007397 0.155E-04 **********
|
|
413 -154.194981 0.901E-04 0.229639 0.550E-03 0.007396 0.155E-04 **********
|
|
414 -154.194985 0.900E-04 0.229665 0.549E-03 0.007397 0.155E-04 **********
|
|
415 -154.194977 0.902E-04 0.229612 0.550E-03 0.007395 0.155E-04 **********
|
|
416 -154.194977 0.900E-04 0.229622 0.549E-03 0.007395 0.154E-04 **********
|
|
417 -154.194977 0.897E-04 0.229625 0.548E-03 0.007395 0.154E-04 **********
|
|
418 -154.194976 0.895E-04 0.229621 0.546E-03 0.007395 0.154E-04 **********
|
|
419 -154.194973 0.894E-04 0.229601 0.545E-03 0.007394 0.153E-04 **********
|
|
420 -154.194974 0.892E-04 0.229610 0.544E-03 0.007394 0.153E-04 **********
|
|
421 -154.194983 0.895E-04 0.229664 0.546E-03 0.007396 0.154E-04 **********
|
|
422 -154.194984 0.893E-04 0.229672 0.544E-03 0.007396 0.153E-04 **********
|
|
423 -154.194981 0.891E-04 0.229660 0.543E-03 0.007396 0.153E-04 **********
|
|
424 -154.194981 0.889E-04 0.229656 0.542E-03 0.007396 0.153E-04 **********
|
|
425 -154.194978 0.887E-04 0.229642 0.541E-03 0.007395 0.152E-04 **********
|
|
426 -154.194989 0.891E-04 0.229704 0.543E-03 0.007397 0.153E-04 **********
|
|
427 -154.194987 0.889E-04 0.229702 0.542E-03 0.007397 0.153E-04 **********
|
|
428 -154.194983 0.888E-04 0.229682 0.541E-03 0.007396 0.153E-04 **********
|
|
429 -154.194981 0.886E-04 0.229665 0.540E-03 0.007395 0.152E-04 **********
|
|
430 -154.194985 0.882E-04 0.229686 0.536E-03 0.007396 0.152E-04 **********
|
|
431 -154.194982 0.881E-04 0.229671 0.535E-03 0.007396 0.152E-04 **********
|
|
432 -154.194980 0.879E-04 0.229660 0.534E-03 0.007395 0.151E-04 **********
|
|
433 -154.194981 0.877E-04 0.229662 0.533E-03 0.007395 0.151E-04 **********
|
|
434 -154.194980 0.875E-04 0.229664 0.532E-03 0.007395 0.151E-04 **********
|
|
435 -154.194976 0.874E-04 0.229637 0.531E-03 0.007395 0.150E-04 **********
|
|
436 -154.194980 0.873E-04 0.229658 0.530E-03 0.007396 0.150E-04 **********
|
|
437 -154.194977 0.871E-04 0.229634 0.530E-03 0.007395 0.150E-04 **********
|
|
438 -154.194976 0.869E-04 0.229634 0.529E-03 0.007395 0.150E-04 **********
|
|
439 -154.194975 0.868E-04 0.229625 0.527E-03 0.007395 0.149E-04 **********
|
|
440 -154.194975 0.866E-04 0.229624 0.526E-03 0.007395 0.149E-04 **********
|
|
441 -154.194970 0.865E-04 0.229590 0.526E-03 0.007394 0.149E-04 **********
|
|
442 -154.194970 0.863E-04 0.229591 0.525E-03 0.007394 0.149E-04 **********
|
|
444 -154.194970 0.860E-04 0.229582 0.523E-03 0.007394 0.148E-04 **********
|
|
445 -154.194971 0.858E-04 0.229586 0.522E-03 0.007394 0.148E-04 **********
|
|
446 -154.194972 0.856E-04 0.229592 0.521E-03 0.007394 0.147E-04 **********
|
|
447 -154.194968 0.855E-04 0.229568 0.520E-03 0.007394 0.147E-04 **********
|
|
448 -154.194965 0.854E-04 0.229550 0.519E-03 0.007393 0.147E-04 **********
|
|
449 -154.194972 0.855E-04 0.229589 0.520E-03 0.007394 0.147E-04 **********
|
|
450 -154.194976 0.854E-04 0.229612 0.519E-03 0.007395 0.147E-04 **********
|
|
452 -154.194977 0.850E-04 0.229619 0.517E-03 0.007395 0.146E-04 **********
|
|
453 -154.194979 0.849E-04 0.229628 0.516E-03 0.007396 0.146E-04 **********
|
|
454 -154.194977 0.847E-04 0.229613 0.515E-03 0.007395 0.146E-04 **********
|
|
455 -154.194975 0.845E-04 0.229605 0.514E-03 0.007395 0.145E-04 **********
|
|
456 -154.194976 0.843E-04 0.229614 0.513E-03 0.007395 0.145E-04 **********
|
|
457 -154.194974 0.842E-04 0.229606 0.512E-03 0.007395 0.145E-04 **********
|
|
458 -154.194969 0.841E-04 0.229578 0.511E-03 0.007394 0.145E-04 **********
|
|
459 -154.194970 0.834E-04 0.229593 0.507E-03 0.007394 0.144E-04 **********
|
|
460 -154.194962 0.836E-04 0.229545 0.508E-03 0.007392 0.144E-04 **********
|
|
461 -154.194971 0.839E-04 0.229594 0.510E-03 0.007394 0.145E-04 **********
|
|
462 -154.194973 0.838E-04 0.229607 0.509E-03 0.007394 0.144E-04 **********
|
|
463 -154.194974 0.836E-04 0.229602 0.507E-03 0.007395 0.144E-04 **********
|
|
464 -154.194968 0.836E-04 0.229576 0.507E-03 0.007394 0.144E-04 **********
|
|
465 -154.194967 0.834E-04 0.229572 0.506E-03 0.007393 0.144E-04 **********
|
|
466 -154.194975 0.836E-04 0.229610 0.506E-03 0.007395 0.144E-04 **********
|
|
467 -154.194972 0.835E-04 0.229602 0.505E-03 0.007394 0.144E-04 **********
|
|
468 -154.194974 0.833E-04 0.229617 0.504E-03 0.007394 0.144E-04 **********
|
|
469 -154.194975 0.831E-04 0.229623 0.503E-03 0.007395 0.144E-04 **********
|
|
470 -154.194968 0.833E-04 0.229577 0.504E-03 0.007394 0.144E-04 **********
|
|
472 -154.194962 0.830E-04 0.229538 0.503E-03 0.007393 0.144E-04 **********
|
|
473 -154.194966 0.830E-04 0.229560 0.503E-03 0.007393 0.143E-04 **********
|
|
474 -154.194964 0.828E-04 0.229549 0.502E-03 0.007393 0.143E-04 **********
|
|
475 -154.194964 0.826E-04 0.229549 0.501E-03 0.007393 0.143E-04 **********
|
|
476 -154.194958 0.826E-04 0.229513 0.501E-03 0.007392 0.143E-04 **********
|
|
477 -154.194954 0.826E-04 0.229485 0.500E-03 0.007392 0.143E-04 **********
|
|
479 -154.194947 0.824E-04 0.229440 0.499E-03 0.007390 0.142E-04 **********
|
|
480 -154.194944 0.823E-04 0.229430 0.499E-03 0.007390 0.142E-04 **********
|
|
481 -154.194945 0.821E-04 0.229435 0.498E-03 0.007390 0.142E-04 **********
|
|
482 -154.194941 0.820E-04 0.229412 0.497E-03 0.007389 0.142E-04 **********
|
|
483 -154.194937 0.819E-04 0.229389 0.497E-03 0.007388 0.142E-04 **********
|
|
484 -154.194941 0.818E-04 0.229407 0.496E-03 0.007389 0.142E-04 **********
|
|
485 -154.194945 0.818E-04 0.229427 0.495E-03 0.007390 0.142E-04 **********
|
|
486 -154.194944 0.816E-04 0.229414 0.494E-03 0.007390 0.141E-04 **********
|
|
487 -154.194946 0.815E-04 0.229433 0.494E-03 0.007390 0.141E-04 **********
|
|
488 -154.194948 0.813E-04 0.229438 0.493E-03 0.007390 0.141E-04 **********
|
|
489 -154.194951 0.812E-04 0.229457 0.492E-03 0.007391 0.141E-04 **********
|
|
490 -154.194948 0.811E-04 0.229440 0.491E-03 0.007391 0.140E-04 **********
|
|
491 -154.194952 0.808E-04 0.229462 0.489E-03 0.007391 0.140E-04 **********
|
|
492 -154.194954 0.807E-04 0.229470 0.488E-03 0.007392 0.140E-04 **********
|
|
493 -154.194953 0.805E-04 0.229462 0.487E-03 0.007391 0.140E-04 **********
|
|
494 -154.194956 0.804E-04 0.229481 0.486E-03 0.007392 0.139E-04 **********
|
|
495 -154.194960 0.804E-04 0.229505 0.486E-03 0.007393 0.139E-04 **********
|
|
496 -154.194955 0.803E-04 0.229479 0.486E-03 0.007392 0.139E-04 **********
|
|
497 -154.194956 0.802E-04 0.229485 0.485E-03 0.007392 0.139E-04 **********
|
|
498 -154.194962 0.802E-04 0.229521 0.485E-03 0.007393 0.139E-04 **********
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 22.651894 GB ] [ VIRT MEM : 35.374165 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 373634.073553 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 10373415
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 22.729248 GB ] [ VIRT MEM : 35.451805 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 373634.664093 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 10373415
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 10692076
|
|
* Number of fragmented tasks 8112
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 15.03637016210705
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -154.188443 0.442E-03 0.235407 0.111E-02 0.007610 0.114E-03 14782.5484
|
|
4 -154.187678 0.866E-03 0.231196 0.450E-02 0.007465 0.173E-03 17916.6597
|
|
5 -154.188283 0.916E-03 0.235460 0.567E-02 0.007552 0.160E-03 20834.9016
|
|
6 -154.188454 0.736E-03 0.236955 0.473E-02 0.007568 0.125E-03 23873.4591
|
|
7 -154.188572 0.644E-03 0.238699 0.448E-02 0.007560 0.105E-03 26066.2238
|
|
8 -154.188804 0.570E-03 0.240082 0.402E-02 0.007602 0.894E-04 28742.0256
|
|
9 -154.188495 0.567E-03 0.238326 0.387E-02 0.007544 0.916E-04 31263.6408
|
|
10 -154.188429 0.510E-03 0.238074 0.346E-02 0.007527 0.835E-04 31739.5572
|
|
11 -154.188452 0.431E-03 0.238115 0.303E-02 0.007533 0.666E-04 32259.5147
|
|
12 -154.188163 0.502E-03 0.236285 0.338E-02 0.007487 0.795E-04 34208.0432
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182 -154.187408 0.135E-03 0.231039 0.823E-03 0.007372 0.234E-04 **********
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183 -154.187405 0.134E-03 0.231037 0.819E-03 0.007371 0.233E-04 **********
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184 -154.187381 0.134E-03 0.230879 0.813E-03 0.007368 0.232E-04 **********
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185 -154.187380 0.133E-03 0.230906 0.809E-03 0.007367 0.231E-04 **********
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186 -154.187392 0.133E-03 0.230974 0.808E-03 0.007369 0.231E-04 **********
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187 -154.187387 0.132E-03 0.230936 0.804E-03 0.007368 0.230E-04 **********
|
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188 -154.187402 0.132E-03 0.231016 0.804E-03 0.007371 0.230E-04 **********
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189 -154.187393 0.132E-03 0.230959 0.802E-03 0.007370 0.229E-04 **********
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190 -154.187393 0.131E-03 0.230969 0.798E-03 0.007369 0.228E-04 **********
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232 -154.187334 0.118E-03 0.230722 0.719E-03 0.007356 0.206E-04 **********
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239 -154.187343 0.114E-03 0.230770 0.692E-03 0.007358 0.199E-04 **********
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240 -154.187340 0.114E-03 0.230759 0.689E-03 0.007358 0.198E-04 **********
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241 -154.187342 0.113E-03 0.230770 0.686E-03 0.007358 0.198E-04 **********
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242 -154.187341 0.113E-03 0.230773 0.684E-03 0.007358 0.197E-04 **********
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243 -154.187349 0.113E-03 0.230814 0.682E-03 0.007359 0.197E-04 **********
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244 -154.187345 0.112E-03 0.230774 0.680E-03 0.007359 0.196E-04 **********
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245 -154.187375 0.114E-03 0.230956 0.689E-03 0.007364 0.198E-04 **********
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246 -154.187386 0.114E-03 0.231007 0.689E-03 0.007366 0.199E-04 **********
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247 -154.187389 0.113E-03 0.231028 0.686E-03 0.007367 0.198E-04 **********
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248 -154.187400 0.113E-03 0.231092 0.686E-03 0.007369 0.198E-04 **********
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249 -154.187398 0.113E-03 0.231090 0.683E-03 0.007368 0.197E-04 **********
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250 -154.187395 0.113E-03 0.231074 0.681E-03 0.007368 0.197E-04 **********
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251 -154.187402 0.112E-03 0.231116 0.680E-03 0.007369 0.196E-04 **********
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252 -154.187399 0.112E-03 0.231097 0.677E-03 0.007368 0.195E-04 **********
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253 -154.187397 0.112E-03 0.231097 0.674E-03 0.007367 0.195E-04 **********
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254 -154.187401 0.111E-03 0.231144 0.673E-03 0.007368 0.194E-04 **********
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255 -154.187401 0.111E-03 0.231134 0.671E-03 0.007368 0.193E-04 **********
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256 -154.187400 0.110E-03 0.231132 0.668E-03 0.007368 0.193E-04 **********
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257 -154.187398 0.110E-03 0.231123 0.666E-03 0.007367 0.192E-04 **********
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258 -154.187398 0.109E-03 0.231132 0.663E-03 0.007367 0.191E-04 **********
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259 -154.187400 0.108E-03 0.231132 0.656E-03 0.007368 0.189E-04 **********
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260 -154.187399 0.108E-03 0.231110 0.654E-03 0.007368 0.189E-04 **********
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261 -154.187400 0.108E-03 0.231113 0.652E-03 0.007368 0.188E-04 **********
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262 -154.187393 0.107E-03 0.231071 0.650E-03 0.007367 0.188E-04 **********
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263 -154.187399 0.107E-03 0.231099 0.649E-03 0.007368 0.187E-04 **********
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264 -154.187400 0.107E-03 0.231095 0.646E-03 0.007369 0.186E-04 **********
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265 -154.187405 0.106E-03 0.231119 0.644E-03 0.007370 0.186E-04 **********
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266 -154.187395 0.106E-03 0.231062 0.644E-03 0.007368 0.186E-04 **********
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267 -154.187397 0.106E-03 0.231077 0.642E-03 0.007368 0.185E-04 **********
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268 -154.187398 0.106E-03 0.231081 0.639E-03 0.007368 0.185E-04 **********
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269 -154.187398 0.105E-03 0.231088 0.637E-03 0.007368 0.184E-04 **********
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270 -154.187388 0.105E-03 0.231022 0.638E-03 0.007367 0.184E-04 **********
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271 -154.187385 0.105E-03 0.231000 0.636E-03 0.007366 0.183E-04 **********
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272 -154.187386 0.105E-03 0.231020 0.634E-03 0.007366 0.183E-04 **********
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274 -154.187375 0.104E-03 0.230947 0.633E-03 0.007364 0.182E-04 **********
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275 -154.187375 0.104E-03 0.230946 0.630E-03 0.007364 0.181E-04 **********
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276 -154.187367 0.104E-03 0.230893 0.630E-03 0.007363 0.181E-04 **********
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277 -154.187361 0.104E-03 0.230855 0.629E-03 0.007362 0.180E-04 **********
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278 -154.187362 0.103E-03 0.230868 0.627E-03 0.007362 0.180E-04 **********
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279 -154.187358 0.103E-03 0.230843 0.625E-03 0.007362 0.179E-04 **********
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280 -154.187370 0.103E-03 0.230941 0.625E-03 0.007363 0.179E-04 **********
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281 -154.187382 0.103E-03 0.231018 0.628E-03 0.007365 0.179E-04 **********
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282 -154.187383 0.103E-03 0.231034 0.626E-03 0.007365 0.179E-04 **********
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283 -154.187378 0.103E-03 0.231017 0.624E-03 0.007364 0.178E-04 **********
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284 -154.187376 0.102E-03 0.230995 0.622E-03 0.007363 0.178E-04 **********
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285 -154.187371 0.102E-03 0.230966 0.620E-03 0.007363 0.177E-04 **********
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286 -154.187371 0.102E-03 0.230956 0.618E-03 0.007363 0.177E-04 **********
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287 -154.187378 0.102E-03 0.230991 0.617E-03 0.007364 0.177E-04 **********
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288 -154.187372 0.101E-03 0.230957 0.616E-03 0.007363 0.176E-04 **********
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289 -154.187377 0.101E-03 0.230986 0.614E-03 0.007364 0.176E-04 **********
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290 -154.187376 0.101E-03 0.230978 0.612E-03 0.007364 0.175E-04 **********
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292 -154.187370 0.100E-03 0.230955 0.608E-03 0.007362 0.174E-04 **********
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293 -154.187360 0.100E-03 0.230894 0.609E-03 0.007361 0.175E-04 **********
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294 -154.187358 0.100E-03 0.230882 0.607E-03 0.007361 0.174E-04 **********
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295 -154.187362 0.997E-04 0.230919 0.606E-03 0.007361 0.173E-04 **********
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296 -154.187367 0.995E-04 0.230952 0.605E-03 0.007362 0.173E-04 **********
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297 -154.187386 0.101E-03 0.231054 0.612E-03 0.007365 0.176E-04 **********
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298 -154.187370 0.101E-03 0.230932 0.610E-03 0.007363 0.176E-04 **********
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299 -154.187361 0.101E-03 0.230872 0.611E-03 0.007362 0.176E-04 **********
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300 -154.187354 0.101E-03 0.230834 0.610E-03 0.007360 0.176E-04 **********
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301 -154.187354 0.101E-03 0.230830 0.608E-03 0.007360 0.176E-04 **********
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302 -154.187352 0.100E-03 0.230807 0.606E-03 0.007360 0.175E-04 **********
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303 -154.187354 0.100E-03 0.230817 0.604E-03 0.007361 0.175E-04 **********
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304 -154.187353 0.997E-04 0.230813 0.602E-03 0.007361 0.174E-04 **********
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305 -154.187357 0.994E-04 0.230828 0.600E-03 0.007362 0.174E-04 **********
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306 -154.187365 0.994E-04 0.230872 0.600E-03 0.007363 0.174E-04 **********
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307 -154.187362 0.991E-04 0.230859 0.598E-03 0.007362 0.173E-04 **********
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308 -154.187359 0.989E-04 0.230833 0.597E-03 0.007362 0.173E-04 **********
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310 -154.187359 0.987E-04 0.230826 0.596E-03 0.007362 0.173E-04 **********
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311 -154.187352 0.987E-04 0.230772 0.596E-03 0.007361 0.172E-04 **********
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312 -154.187357 0.985E-04 0.230800 0.595E-03 0.007362 0.172E-04 **********
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313 -154.187358 0.982E-04 0.230800 0.593E-03 0.007362 0.172E-04 **********
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314 -154.187366 0.983E-04 0.230857 0.594E-03 0.007364 0.172E-04 **********
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315 -154.187372 0.981E-04 0.230905 0.594E-03 0.007364 0.171E-04 **********
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316 -154.187383 0.985E-04 0.230979 0.597E-03 0.007366 0.172E-04 **********
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317 -154.187381 0.982E-04 0.230967 0.595E-03 0.007366 0.171E-04 **********
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318 -154.187373 0.982E-04 0.230909 0.596E-03 0.007364 0.171E-04 **********
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319 -154.187377 0.988E-04 0.230925 0.599E-03 0.007365 0.172E-04 **********
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320 -154.187387 0.990E-04 0.230980 0.600E-03 0.007367 0.172E-04 **********
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321 -154.187375 0.993E-04 0.230908 0.602E-03 0.007365 0.173E-04 **********
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322 -154.187375 0.990E-04 0.230908 0.601E-03 0.007365 0.172E-04 **********
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323 -154.187368 0.990E-04 0.230864 0.600E-03 0.007364 0.172E-04 **********
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325 -154.187362 0.985E-04 0.230836 0.597E-03 0.007363 0.171E-04 **********
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326 -154.187368 0.983E-04 0.230875 0.596E-03 0.007364 0.171E-04 **********
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328 -154.187362 0.978E-04 0.230838 0.594E-03 0.007363 0.170E-04 **********
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329 -154.187356 0.977E-04 0.230800 0.593E-03 0.007362 0.170E-04 **********
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330 -154.187353 0.975E-04 0.230781 0.592E-03 0.007361 0.169E-04 **********
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331 -154.187348 0.973E-04 0.230741 0.591E-03 0.007360 0.169E-04 **********
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332 -154.187351 0.971E-04 0.230758 0.590E-03 0.007361 0.169E-04 **********
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333 -154.187350 0.968E-04 0.230759 0.588E-03 0.007361 0.168E-04 **********
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334 -154.187344 0.967E-04 0.230718 0.588E-03 0.007360 0.168E-04 **********
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335 -154.187360 0.977E-04 0.230811 0.593E-03 0.007362 0.170E-04 **********
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336 -154.187368 0.983E-04 0.230862 0.597E-03 0.007364 0.171E-04 **********
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337 -154.187375 0.982E-04 0.230909 0.597E-03 0.007365 0.170E-04 **********
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338 -154.187372 0.979E-04 0.230896 0.595E-03 0.007364 0.170E-04 **********
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339 -154.187377 0.978E-04 0.230911 0.593E-03 0.007365 0.170E-04 **********
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340 -154.187378 0.975E-04 0.230922 0.592E-03 0.007366 0.169E-04 **********
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342 -154.187369 0.971E-04 0.230872 0.589E-03 0.007364 0.169E-04 **********
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343 -154.187366 0.969E-04 0.230848 0.588E-03 0.007364 0.168E-04 **********
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344 -154.187363 0.966E-04 0.230831 0.587E-03 0.007363 0.168E-04 **********
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345 -154.187357 0.966E-04 0.230796 0.586E-03 0.007362 0.168E-04 **********
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346 -154.187362 0.964E-04 0.230821 0.585E-03 0.007363 0.168E-04 **********
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347 -154.187372 0.966E-04 0.230875 0.586E-03 0.007365 0.168E-04 **********
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348 -154.187366 0.966E-04 0.230835 0.585E-03 0.007364 0.168E-04 **********
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349 -154.187372 0.965E-04 0.230877 0.585E-03 0.007365 0.168E-04 **********
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350 -154.187372 0.962E-04 0.230873 0.584E-03 0.007365 0.167E-04 **********
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351 -154.187371 0.959E-04 0.230858 0.582E-03 0.007365 0.167E-04 **********
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352 -154.187370 0.957E-04 0.230847 0.580E-03 0.007365 0.166E-04 **********
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353 -154.187359 0.960E-04 0.230771 0.584E-03 0.007363 0.166E-04 **********
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354 -154.187367 0.961E-04 0.230823 0.584E-03 0.007364 0.166E-04 **********
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356 -154.187375 0.960E-04 0.230886 0.583E-03 0.007365 0.167E-04 **********
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357 -154.187371 0.958E-04 0.230870 0.581E-03 0.007365 0.166E-04 **********
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358 -154.187365 0.957E-04 0.230834 0.581E-03 0.007364 0.166E-04 **********
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359 -154.187366 0.955E-04 0.230848 0.579E-03 0.007364 0.166E-04 **********
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360 -154.187368 0.952E-04 0.230857 0.578E-03 0.007364 0.165E-04 **********
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361 -154.187367 0.949E-04 0.230855 0.576E-03 0.007364 0.165E-04 **********
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362 -154.187374 0.949E-04 0.230892 0.576E-03 0.007365 0.165E-04 **********
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363 -154.187375 0.947E-04 0.230889 0.574E-03 0.007365 0.165E-04 **********
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364 -154.187370 0.945E-04 0.230864 0.573E-03 0.007364 0.164E-04 **********
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365 -154.187370 0.943E-04 0.230866 0.571E-03 0.007364 0.164E-04 **********
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367 -154.187359 0.941E-04 0.230794 0.571E-03 0.007363 0.163E-04 **********
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368 -154.187366 0.941E-04 0.230844 0.571E-03 0.007364 0.164E-04 **********
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369 -154.187370 0.940E-04 0.230863 0.570E-03 0.007364 0.163E-04 **********
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370 -154.187372 0.937E-04 0.230880 0.569E-03 0.007365 0.163E-04 **********
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371 -154.187366 0.937E-04 0.230843 0.568E-03 0.007364 0.163E-04 **********
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372 -154.187363 0.935E-04 0.230825 0.567E-03 0.007363 0.162E-04 **********
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373 -154.187366 0.933E-04 0.230849 0.566E-03 0.007364 0.162E-04 **********
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374 -154.187369 0.931E-04 0.230868 0.565E-03 0.007364 0.162E-04 **********
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376 -154.187353 0.932E-04 0.230772 0.566E-03 0.007361 0.162E-04 **********
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377 -154.187347 0.932E-04 0.230735 0.566E-03 0.007360 0.162E-04 **********
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378 -154.187351 0.930E-04 0.230752 0.565E-03 0.007361 0.161E-04 **********
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379 -154.187354 0.928E-04 0.230783 0.563E-03 0.007361 0.161E-04 **********
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380 -154.187347 0.928E-04 0.230746 0.563E-03 0.007360 0.161E-04 **********
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381 -154.187352 0.927E-04 0.230777 0.562E-03 0.007361 0.161E-04 **********
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382 -154.187344 0.929E-04 0.230728 0.563E-03 0.007359 0.161E-04 **********
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383 -154.187352 0.929E-04 0.230779 0.564E-03 0.007361 0.161E-04 **********
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384 -154.187344 0.930E-04 0.230727 0.565E-03 0.007359 0.161E-04 **********
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385 -154.187335 0.932E-04 0.230675 0.565E-03 0.007358 0.161E-04 **********
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386 -154.187338 0.930E-04 0.230686 0.564E-03 0.007358 0.161E-04 **********
|
|
387 -154.187340 0.927E-04 0.230703 0.563E-03 0.007358 0.161E-04 **********
|
|
388 -154.187337 0.925E-04 0.230689 0.562E-03 0.007358 0.160E-04 **********
|
|
389 -154.187337 0.923E-04 0.230689 0.560E-03 0.007358 0.160E-04 **********
|
|
390 -154.187354 0.935E-04 0.230792 0.568E-03 0.007361 0.162E-04 **********
|
|
391 -154.187360 0.935E-04 0.230819 0.567E-03 0.007362 0.162E-04 **********
|
|
392 -154.187365 0.934E-04 0.230841 0.566E-03 0.007363 0.162E-04 **********
|
|
393 -154.187360 0.933E-04 0.230814 0.566E-03 0.007362 0.162E-04 **********
|
|
394 -154.187354 0.932E-04 0.230772 0.566E-03 0.007361 0.162E-04 **********
|
|
395 -154.187347 0.933E-04 0.230732 0.566E-03 0.007360 0.162E-04 **********
|
|
396 -154.187340 0.933E-04 0.230692 0.566E-03 0.007359 0.162E-04 **********
|
|
398 -154.187345 0.930E-04 0.230724 0.564E-03 0.007360 0.161E-04 **********
|
|
399 -154.187354 0.932E-04 0.230776 0.565E-03 0.007361 0.162E-04 **********
|
|
401 -154.187344 0.931E-04 0.230715 0.564E-03 0.007359 0.162E-04 **********
|
|
402 -154.187347 0.930E-04 0.230732 0.563E-03 0.007360 0.161E-04 **********
|
|
403 -154.187346 0.927E-04 0.230728 0.561E-03 0.007360 0.161E-04 **********
|
|
404 -154.187348 0.925E-04 0.230747 0.560E-03 0.007360 0.161E-04 **********
|
|
405 -154.187343 0.925E-04 0.230700 0.561E-03 0.007360 0.161E-04 **********
|
|
406 -154.187342 0.923E-04 0.230697 0.559E-03 0.007359 0.160E-04 **********
|
|
407 -154.187337 0.922E-04 0.230668 0.559E-03 0.007358 0.160E-04 **********
|
|
409 -154.187344 0.921E-04 0.230706 0.558E-03 0.007360 0.160E-04 **********
|
|
410 -154.187350 0.920E-04 0.230746 0.558E-03 0.007361 0.160E-04 **********
|
|
411 -154.187360 0.923E-04 0.230799 0.559E-03 0.007362 0.160E-04 **********
|
|
412 -154.187357 0.922E-04 0.230778 0.558E-03 0.007362 0.160E-04 **********
|
|
413 -154.187356 0.920E-04 0.230782 0.557E-03 0.007362 0.160E-04 **********
|
|
414 -154.187355 0.917E-04 0.230775 0.555E-03 0.007362 0.159E-04 **********
|
|
415 -154.187351 0.916E-04 0.230752 0.554E-03 0.007361 0.159E-04 **********
|
|
416 -154.187350 0.914E-04 0.230746 0.553E-03 0.007360 0.159E-04 **********
|
|
417 -154.187354 0.913E-04 0.230780 0.553E-03 0.007361 0.158E-04 **********
|
|
418 -154.187361 0.913E-04 0.230816 0.553E-03 0.007362 0.158E-04 **********
|
|
419 -154.187360 0.911E-04 0.230808 0.551E-03 0.007362 0.158E-04 **********
|
|
420 -154.187366 0.911E-04 0.230841 0.551E-03 0.007363 0.158E-04 **********
|
|
421 -154.187370 0.910E-04 0.230867 0.550E-03 0.007364 0.158E-04 **********
|
|
422 -154.187372 0.907E-04 0.230869 0.549E-03 0.007364 0.158E-04 **********
|
|
423 -154.187367 0.907E-04 0.230837 0.549E-03 0.007364 0.157E-04 **********
|
|
424 -154.187367 0.905E-04 0.230837 0.548E-03 0.007364 0.157E-04 **********
|
|
425 -154.187368 0.903E-04 0.230848 0.546E-03 0.007364 0.157E-04 **********
|
|
427 -154.187371 0.899E-04 0.230863 0.544E-03 0.007364 0.156E-04 **********
|
|
428 -154.187362 0.901E-04 0.230813 0.545E-03 0.007363 0.156E-04 **********
|
|
429 -154.187358 0.900E-04 0.230783 0.545E-03 0.007362 0.156E-04 **********
|
|
430 -154.187366 0.902E-04 0.230833 0.546E-03 0.007363 0.156E-04 **********
|
|
432 -154.187358 0.901E-04 0.230782 0.546E-03 0.007362 0.156E-04 **********
|
|
433 -154.187356 0.899E-04 0.230768 0.545E-03 0.007362 0.156E-04 **********
|
|
434 -154.187356 0.898E-04 0.230778 0.544E-03 0.007362 0.156E-04 **********
|
|
435 -154.187359 0.896E-04 0.230789 0.543E-03 0.007362 0.155E-04 **********
|
|
436 -154.187360 0.894E-04 0.230795 0.541E-03 0.007362 0.155E-04 **********
|
|
437 -154.187357 0.893E-04 0.230779 0.540E-03 0.007362 0.155E-04 **********
|
|
438 -154.187363 0.893E-04 0.230816 0.540E-03 0.007363 0.155E-04 **********
|
|
439 -154.187367 0.892E-04 0.230843 0.540E-03 0.007364 0.155E-04 **********
|
|
440 -154.187370 0.890E-04 0.230855 0.539E-03 0.007364 0.154E-04 **********
|
|
441 -154.187367 0.889E-04 0.230839 0.538E-03 0.007364 0.154E-04 **********
|
|
442 -154.187366 0.887E-04 0.230830 0.537E-03 0.007363 0.154E-04 **********
|
|
444 -154.187387 0.898E-04 0.230961 0.544E-03 0.007367 0.155E-04 **********
|
|
445 -154.187395 0.899E-04 0.231015 0.545E-03 0.007368 0.156E-04 **********
|
|
446 -154.187399 0.898E-04 0.231039 0.544E-03 0.007369 0.155E-04 **********
|
|
447 -154.187391 0.899E-04 0.230988 0.545E-03 0.007368 0.156E-04 **********
|
|
449 -154.187399 0.898E-04 0.231039 0.545E-03 0.007369 0.155E-04 **********
|
|
450 -154.187396 0.896E-04 0.231025 0.544E-03 0.007368 0.155E-04 **********
|
|
451 -154.187404 0.897E-04 0.231067 0.544E-03 0.007370 0.155E-04 **********
|
|
452 -154.187398 0.897E-04 0.231031 0.544E-03 0.007369 0.155E-04 **********
|
|
453 -154.187398 0.895E-04 0.231032 0.543E-03 0.007369 0.155E-04 **********
|
|
454 -154.187394 0.894E-04 0.231012 0.542E-03 0.007368 0.155E-04 **********
|
|
455 -154.187402 0.895E-04 0.231061 0.543E-03 0.007369 0.155E-04 **********
|
|
456 -154.187402 0.893E-04 0.231064 0.542E-03 0.007369 0.154E-04 **********
|
|
457 -154.187407 0.893E-04 0.231090 0.541E-03 0.007370 0.154E-04 **********
|
|
458 -154.187405 0.890E-04 0.231065 0.540E-03 0.007370 0.154E-04 **********
|
|
459 -154.187403 0.888E-04 0.231059 0.539E-03 0.007370 0.154E-04 **********
|
|
460 -154.187410 0.889E-04 0.231104 0.539E-03 0.007371 0.154E-04 **********
|
|
461 -154.187406 0.888E-04 0.231081 0.539E-03 0.007370 0.153E-04 **********
|
|
462 -154.187400 0.888E-04 0.231047 0.539E-03 0.007369 0.154E-04 **********
|
|
463 -154.187395 0.888E-04 0.231012 0.539E-03 0.007368 0.153E-04 **********
|
|
464 -154.187394 0.886E-04 0.231001 0.538E-03 0.007368 0.153E-04 **********
|
|
465 -154.187398 0.885E-04 0.231025 0.537E-03 0.007369 0.153E-04 **********
|
|
467 -154.187394 0.882E-04 0.231005 0.535E-03 0.007368 0.152E-04 **********
|
|
468 -154.187397 0.881E-04 0.231016 0.534E-03 0.007369 0.152E-04 **********
|
|
469 -154.187400 0.880E-04 0.231029 0.533E-03 0.007369 0.152E-04 **********
|
|
470 -154.187402 0.878E-04 0.231040 0.532E-03 0.007370 0.152E-04 **********
|
|
471 -154.187402 0.876E-04 0.231035 0.531E-03 0.007370 0.151E-04 **********
|
|
472 -154.187397 0.876E-04 0.231006 0.531E-03 0.007369 0.151E-04 **********
|
|
473 -154.187399 0.874E-04 0.231009 0.530E-03 0.007370 0.151E-04 **********
|
|
474 -154.187403 0.873E-04 0.231035 0.529E-03 0.007370 0.151E-04 **********
|
|
475 -154.187411 0.875E-04 0.231081 0.530E-03 0.007372 0.151E-04 **********
|
|
476 -154.187411 0.873E-04 0.231083 0.529E-03 0.007372 0.151E-04 **********
|
|
477 -154.187411 0.871E-04 0.231082 0.528E-03 0.007372 0.151E-04 **********
|
|
478 -154.187405 0.872E-04 0.231044 0.528E-03 0.007371 0.151E-04 **********
|
|
479 -154.187399 0.872E-04 0.231009 0.528E-03 0.007370 0.151E-04 **********
|
|
480 -154.187393 0.872E-04 0.230972 0.528E-03 0.007369 0.151E-04 **********
|
|
481 -154.187394 0.871E-04 0.230981 0.527E-03 0.007369 0.151E-04 **********
|
|
482 -154.187394 0.869E-04 0.230972 0.526E-03 0.007369 0.150E-04 **********
|
|
483 -154.187393 0.867E-04 0.230969 0.525E-03 0.007369 0.150E-04 **********
|
|
484 -154.187396 0.866E-04 0.230999 0.525E-03 0.007369 0.150E-04 **********
|
|
485 -154.187401 0.865E-04 0.231027 0.525E-03 0.007370 0.150E-04 **********
|
|
486 -154.187400 0.864E-04 0.231023 0.524E-03 0.007370 0.149E-04 **********
|
|
487 -154.187401 0.857E-04 0.231027 0.519E-03 0.007370 0.148E-04 **********
|
|
488 -154.187406 0.857E-04 0.231056 0.519E-03 0.007371 0.148E-04 **********
|
|
489 -154.187406 0.855E-04 0.231058 0.518E-03 0.007371 0.148E-04 **********
|
|
490 -154.187408 0.853E-04 0.231069 0.517E-03 0.007371 0.148E-04 **********
|
|
491 -154.187406 0.852E-04 0.231063 0.516E-03 0.007371 0.147E-04 **********
|
|
492 -154.187406 0.850E-04 0.231061 0.515E-03 0.007370 0.147E-04 **********
|
|
493 -154.187403 0.849E-04 0.231044 0.514E-03 0.007370 0.147E-04 **********
|
|
494 -154.187400 0.847E-04 0.231026 0.513E-03 0.007370 0.147E-04 **********
|
|
495 -154.187406 0.848E-04 0.231061 0.513E-03 0.007371 0.147E-04 **********
|
|
496 -154.187406 0.846E-04 0.231062 0.512E-03 0.007370 0.146E-04 **********
|
|
497 -154.187408 0.844E-04 0.231075 0.512E-03 0.007371 0.146E-04 **********
|
|
500 -154.187416 0.841E-04 0.231126 0.510E-03 0.007372 0.146E-04 **********
|
|
501 -154.187418 0.840E-04 0.231142 0.509E-03 0.007372 0.145E-04 **********
|
|
502 -154.187418 0.838E-04 0.231142 0.508E-03 0.007372 0.145E-04 **********
|
|
503 -154.187414 0.838E-04 0.231118 0.507E-03 0.007372 0.145E-04 **********
|
|
504 -154.187412 0.836E-04 0.231110 0.506E-03 0.007371 0.145E-04 **********
|
|
505 -154.187414 0.835E-04 0.231124 0.506E-03 0.007372 0.144E-04 **********
|
|
507 -154.187407 0.833E-04 0.231074 0.505E-03 0.007370 0.144E-04 **********
|
|
509 -154.187405 0.830E-04 0.231059 0.503E-03 0.007370 0.144E-04 **********
|
|
510 -154.187406 0.829E-04 0.231070 0.502E-03 0.007370 0.143E-04 **********
|
|
511 -154.187410 0.828E-04 0.231100 0.502E-03 0.007371 0.143E-04 **********
|
|
512 -154.187417 0.830E-04 0.231140 0.503E-03 0.007372 0.143E-04 **********
|
|
514 -154.187420 0.831E-04 0.231164 0.504E-03 0.007373 0.144E-04 **********
|
|
515 -154.187425 0.830E-04 0.231183 0.503E-03 0.007373 0.144E-04 **********
|
|
516 -154.187430 0.830E-04 0.231212 0.503E-03 0.007374 0.144E-04 **********
|
|
517 -154.187429 0.829E-04 0.231214 0.502E-03 0.007374 0.143E-04 **********
|
|
518 -154.187431 0.827E-04 0.231222 0.501E-03 0.007375 0.143E-04 **********
|
|
519 -154.187433 0.826E-04 0.231231 0.500E-03 0.007375 0.143E-04 **********
|
|
520 -154.187442 0.829E-04 0.231285 0.502E-03 0.007376 0.143E-04 **********
|
|
521 -154.187443 0.827E-04 0.231290 0.501E-03 0.007376 0.143E-04 **********
|
|
522 -154.187438 0.827E-04 0.231262 0.501E-03 0.007376 0.143E-04 **********
|
|
523 -154.187439 0.825E-04 0.231265 0.500E-03 0.007376 0.143E-04 **********
|
|
525 -154.187428 0.825E-04 0.231213 0.500E-03 0.007374 0.143E-04 **********
|
|
526 -154.187428 0.823E-04 0.231209 0.499E-03 0.007374 0.142E-04 **********
|
|
527 -154.187426 0.822E-04 0.231200 0.498E-03 0.007373 0.142E-04 **********
|
|
528 -154.187429 0.821E-04 0.231218 0.497E-03 0.007374 0.142E-04 **********
|
|
529 -154.187425 0.821E-04 0.231195 0.497E-03 0.007373 0.142E-04 **********
|
|
530 -154.187428 0.820E-04 0.231211 0.496E-03 0.007374 0.142E-04 **********
|
|
531 -154.187425 0.819E-04 0.231192 0.496E-03 0.007373 0.142E-04 **********
|
|
532 -154.187424 0.817E-04 0.231180 0.495E-03 0.007373 0.141E-04 **********
|
|
533 -154.187421 0.816E-04 0.231160 0.494E-03 0.007373 0.141E-04 **********
|
|
534 -154.187419 0.815E-04 0.231155 0.493E-03 0.007372 0.141E-04 **********
|
|
535 -154.187419 0.813E-04 0.231156 0.492E-03 0.007372 0.141E-04 **********
|
|
536 -154.187418 0.812E-04 0.231147 0.492E-03 0.007372 0.140E-04 **********
|
|
537 -154.187422 0.811E-04 0.231172 0.491E-03 0.007373 0.140E-04 **********
|
|
539 -154.187420 0.809E-04 0.231155 0.490E-03 0.007372 0.140E-04 **********
|
|
540 -154.187415 0.809E-04 0.231121 0.490E-03 0.007372 0.140E-04 **********
|
|
541 -154.187410 0.810E-04 0.231093 0.490E-03 0.007371 0.140E-04 **********
|
|
542 -154.187410 0.808E-04 0.231093 0.489E-03 0.007371 0.140E-04 **********
|
|
543 -154.187407 0.807E-04 0.231083 0.488E-03 0.007370 0.140E-04 **********
|
|
544 -154.187410 0.806E-04 0.231092 0.488E-03 0.007371 0.139E-04 **********
|
|
545 -154.187412 0.805E-04 0.231098 0.487E-03 0.007371 0.139E-04 **********
|
|
546 -154.187413 0.803E-04 0.231109 0.486E-03 0.007371 0.139E-04 **********
|
|
547 -154.187412 0.802E-04 0.231099 0.485E-03 0.007371 0.139E-04 **********
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
7.392841065391000E-003 3.289940716959654E-008
|
|
3.289940716959654E-008 7.371215612071966E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 21.033031 GB ] [ VIRT MEM : 31.813118 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 505030.051871 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 19473303
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.006926
|
|
|
|
.. >>>>> [ RES MEM : 21.033062 GB ] [ VIRT MEM : 31.813118 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 505030.836680 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 19473303
|
|
* pt2_n_tasks_max 384
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000 1.006926
|
|
* Correlation ratio 0.9331132065677497
|
|
|
|
Summary at N_det = 23868340
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.15485039 -154.14713457
|
|
# Excit. (au) 0.00000000 0.00771582
|
|
# Excit. (eV) 0.00000000 0.20995821
|
|
# PT2 -0.04011053 0.00008010 -0.04027739 0.00008020
|
|
# rPT2 -0.03981617 0.00007951 -0.03998266 0.00007961
|
|
#
|
|
# E+PT2 -154.19496092 0.00008010 -154.18741195 0.00008020
|
|
# E+rPT2 -154.19466656 0.00007951 -154.18711723 0.00007961
|
|
# Excit. (au) 0.00000000 0.00011327 0.00754896 0.00011335
|
|
# Excit. (eV) 0.00000000 0.00308237 0.20541782 0.00308428
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 23868340
|
|
N_states = 2
|
|
N_cfg = 1045293
|
|
|
|
* State 1
|
|
< S^2 > = 1.929047696743578E-011
|
|
E = -154.154850386664
|
|
Variance = 0.229514171321959 +/- 4.840102165293518E-004
|
|
PT norm = 8.598163213960874E-002 +/- 8.071307014128046E-005
|
|
PT2 = -4.011052962280521E-002 +/- 8.009740872221170E-005
|
|
rPT2 = -3.981617496942445E-002 +/- 7.950960683570362E-005
|
|
E+PT2 = -154.194960916287 +/- 8.009740872221170E-005
|
|
E+rPT2 = -154.194666561633 +/- 7.950960683570362E-005
|
|
|
|
* State 2
|
|
< S^2 > = 2.00000007087439
|
|
E = -154.147134567888
|
|
Variance = 0.231099134000754 +/- 4.851809512099420E-004
|
|
PT norm = 8.585578380092961E-002 +/- 8.081929400801845E-005
|
|
PT2 = -4.027738564234115E-002 +/- 8.019660594965451E-005
|
|
rPT2 = -3.998266479935987E-002 +/- 7.960978505915279E-005
|
|
E+PT2 = -154.187411953531 +/- 8.019660594965451E-005
|
|
E+rPT2 = -154.187117232688 +/- 7.960978505915279E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 7.715818775466232E-003 0.209958205111663
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 7.548962755933225E-003 0.205417819782161
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 7.549328945523168E-003 0.205427784312338
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.244336401654
|
|
Vee = 149.367954819277
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.271711635424
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498195602889
|
|
Ven = -557.164547032594
|
|
Vee = 149.334787919425
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.232804984992
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0458 -154.20062171
|
|
-0.0518 -154.20037000
|
|
-0.0576 -154.20057857
|
|
-0.0642 -154.20023426
|
|
-0.0717 -154.20013794
|
|
-0.0719 -154.20558888
|
|
-0.0793 -154.20876511
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0452 -154.19326566 0.00735605 0.20016846
|
|
-0.0502 -154.19343507 0.00693493 0.18870904
|
|
-0.0552 -154.19363430 0.00694426 0.18896314
|
|
-0.0605 -154.19283046 0.00740380 0.20146779
|
|
-0.0654 -154.19303916 0.00709878 0.19316773
|
|
-0.0824 -154.18625451 0.01933437 0.52611530
|
|
-0.0929 -154.19182915 0.01693596 0.46085118
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 1687102
|
|
* Number of unique beta determinants 1687102
|
|
|
|
.. >>>>> [ RES MEM : 34.310070 GB ] [ VIRT MEM : 45.127655 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 525442.961504 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 16
|
|
* Number of determinants 50685390
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 122.8064819835126
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
0 -153.8835086544 2.004709 0.152E+00 -153.6497166880 0.087759 0.411E+01
|
|
1 -154.1242319290 1.985008 0.821E-02 -153.9875831665 0.043428 0.999E-01
|
|
2 -154.1488563110 1.995130 0.114E-02 -154.1291430374 0.004799 0.829E-02
|
|
3 -154.1541616929 0.003260 0.214E-02 -154.1521507559 1.998251 0.207E-03
|
|
1 -154.1591202018 0.000582 0.834E-03 -154.1526344108 1.999956 0.604E-04
|
|
2 -154.1610801807 0.000133 0.136E-03 -154.1528052818 1.999997 0.108E-04
|
|
3 -154.1614376839 0.000045 0.323E-04 -154.1528361366 1.999999 0.169E-05
|
|
1 -154.1615057807 0.000028 0.131E-04 -154.1528399661 2.000000 0.565E-06
|
|
2 -154.1615447916 0.000009 0.406E-05 -154.1528414719 2.000000 0.136E-06
|
|
3 -154.1615553224 0.000003 0.121E-05 -154.1528418116 2.000000 0.318E-07
|